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_H DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLGXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFGH SKILGETSLM RXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.328 177.300 0.046 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 1.646 122.960 121.300 0.023 0.000 2.942 93 W HA 0.646 5.306 4.660 0.000 0.000 0.263 93 W C -0.456 176.066 176.519 0.005 0.000 1.296 93 W CA 0.405 57.757 57.345 0.011 0.000 1.504 93 W CB -0.107 29.365 29.460 0.020 0.000 1.096 93 W HN 0.445 nan 8.180 nan 0.000 0.639 94 A N 1.345 123.853 122.820 -0.521 0.000 2.574 94 A HA 0.721 5.041 4.320 0.000 0.000 0.297 94 A C -1.167 176.136 177.584 -0.469 0.000 1.062 94 A CA -0.985 50.718 52.037 -0.557 0.000 0.686 94 A CB 1.443 19.999 19.000 -0.739 0.000 1.285 94 A HN 0.118 nan 8.150 nan 0.000 0.403 95 R N 0.842 121.143 120.500 -0.331 0.000 2.514 95 R HA 0.650 4.990 4.340 0.000 0.000 0.301 95 R C -1.354 174.906 176.300 -0.067 0.000 0.962 95 R CA -0.551 55.480 56.100 -0.115 0.000 0.882 95 R CB 1.644 32.042 30.300 0.164 0.000 1.143 95 R HN 0.648 nan 8.270 nan 0.000 0.452 96 L N 2.860 124.035 121.223 -0.079 0.000 2.305 96 L HA 0.388 4.728 4.340 0.000 0.000 0.284 96 L C -0.702 176.237 176.870 0.116 0.000 1.013 96 L CA -0.511 54.296 54.840 -0.055 0.000 0.819 96 L CB 1.431 43.239 42.059 -0.417 0.000 1.227 96 L HN 0.458 nan 8.230 nan 0.000 0.417 97 W N 3.961 125.365 121.300 0.173 0.000 2.294 97 W HA 0.513 5.173 4.660 -0.000 0.000 0.314 97 W C -0.012 176.702 176.519 0.325 0.000 1.044 97 W CA -0.899 56.591 57.345 0.242 0.000 1.284 97 W CB 1.765 31.378 29.460 0.255 0.000 1.231 97 W HN 0.523 nan 8.180 nan 0.000 0.419 98 A N 4.849 127.898 122.820 0.381 0.000 2.498 98 A HA 0.249 4.569 4.320 0.000 0.000 0.239 98 A C 0.207 177.932 177.584 0.235 0.000 1.068 98 A CA 0.366 52.591 52.037 0.313 0.000 0.766 98 A CB 0.690 19.886 19.000 0.327 0.000 1.003 98 A HN 0.800 nan 8.150 nan 0.000 0.497 99 L N 0.475 121.734 121.223 0.060 0.000 2.966 99 L HA 0.216 4.556 4.340 0.000 0.000 0.262 99 L C 0.559 177.463 176.870 0.057 0.000 1.165 99 L CA 0.302 55.184 54.840 0.070 0.000 0.978 99 L CB 0.092 42.155 42.059 0.007 0.000 1.337 99 L HN 0.772 nan 8.230 nan 0.000 0.563 100 Q N -0.943 118.916 119.800 0.097 0.000 2.451 100 Q HA 0.203 4.543 4.340 0.000 0.000 0.281 100 Q C -0.401 175.732 176.000 0.222 0.000 1.099 100 Q CA -0.727 55.178 55.803 0.170 0.000 0.806 100 Q CB 2.416 31.294 28.738 0.234 0.000 1.419 100 Q HN -0.080 nan 8.270 nan 0.000 0.427 101 D N 0.888 121.374 120.400 0.143 0.000 2.104 101 D HA -0.155 4.485 4.640 0.000 0.000 0.194 101 D C 1.726 178.065 176.300 0.065 0.000 0.994 101 D CA 1.826 55.883 54.000 0.095 0.000 0.830 101 D CB -0.191 40.641 40.800 0.054 0.000 0.959 101 D HN 0.798 nan 8.370 nan 0.000 0.452 102 G N -0.737 108.057 108.800 -0.010 0.000 2.479 102 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 102 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 102 G C 0.182 174.923 174.900 -0.265 0.000 1.115 102 G CA 0.329 45.303 45.100 -0.209 0.000 0.757 102 G HN 0.149 nan 8.290 nan 0.000 0.560 103 F N 0.397 120.408 119.950 0.101 0.000 2.397 103 F HA 0.670 5.197 4.527 0.000 0.000 0.331 103 F C 0.553 176.498 175.800 0.241 0.000 1.090 103 F CA -0.938 57.196 58.000 0.222 0.000 1.065 103 F CB 1.789 40.849 39.000 0.100 0.000 1.184 103 F HN 0.087 nan 8.300 nan 0.000 0.499 104 A N 2.446 125.592 122.820 0.544 0.000 2.311 104 A HA 0.504 4.824 4.320 0.000 0.000 0.334 104 A C -0.477 177.360 177.584 0.422 0.000 1.139 104 A CA -0.911 51.325 52.037 0.332 0.000 0.830 104 A CB 0.490 19.584 19.000 0.155 0.000 1.234 104 A HN 0.886 nan 8.150 nan 0.000 0.483 105 N N -0.757 118.016 118.700 0.122 0.000 2.453 105 N HA 0.384 5.124 4.740 0.000 0.000 0.253 105 N C -0.881 174.635 175.510 0.009 0.000 1.252 105 N CA -0.038 52.986 53.050 -0.044 0.000 0.917 105 N CB 0.634 38.848 38.487 -0.455 0.000 1.117 105 N HN 0.497 nan 8.380 nan 0.000 0.442 106 L N 0.833 122.004 121.223 -0.087 0.000 2.381 106 L HA 0.315 4.655 4.340 0.000 0.000 0.274 106 L C -0.931 175.790 176.870 -0.249 0.000 0.988 106 L CA -0.448 54.310 54.840 -0.136 0.000 0.824 106 L CB 1.660 43.635 42.059 -0.140 0.000 1.263 106 L HN 0.454 nan 8.230 nan 0.000 0.410 107 E N 3.835 123.890 120.200 -0.242 0.000 2.200 107 E HA 0.257 4.607 4.350 0.000 0.000 0.283 107 E C -1.138 175.242 176.600 -0.367 0.000 1.015 107 E CA -0.397 55.850 56.400 -0.255 0.000 0.819 107 E CB 1.200 30.808 29.700 -0.154 0.000 1.081 107 E HN 0.602 nan 8.360 nan 0.000 0.397 108 C N 4.063 123.054 119.300 -0.515 0.000 2.225 108 C HA 0.211 4.671 4.460 0.000 0.000 0.328 108 C C 1.632 176.362 174.990 -0.433 0.000 1.187 108 C CA -0.515 58.113 59.018 -0.649 0.000 1.665 108 C CB -0.567 26.459 27.740 -1.189 0.000 2.253 108 C HN 0.610 nan 8.230 nan 0.000 0.497 109 V N 2.054 122.062 119.914 0.157 0.000 3.151 109 V HA 0.089 4.209 4.120 0.000 0.000 0.241 109 V C 1.194 177.617 176.094 0.548 0.000 1.173 109 V CA 0.578 63.058 62.300 0.300 0.000 1.154 109 V CB -0.471 31.464 31.823 0.188 0.000 0.898 109 V HN 0.773 nan 8.190 nan 0.000 0.473 110 N N 1.079 120.103 118.700 0.541 0.000 2.424 110 N HA 0.051 4.791 4.740 0.000 0.000 0.257 110 N C 0.436 176.195 175.510 0.415 0.000 1.250 110 N CA 0.088 53.289 53.050 0.253 0.000 0.946 110 N CB 1.314 39.690 38.487 -0.186 0.000 1.175 110 N HN 0.087 nan 8.380 nan 0.000 0.477 111 D N -0.279 120.219 120.400 0.164 0.000 2.312 111 D HA -0.024 4.616 4.640 0.000 0.000 0.211 111 D C -0.169 176.252 176.300 0.202 0.000 0.964 111 D CA 1.079 55.162 54.000 0.139 0.000 0.877 111 D CB 0.168 40.999 40.800 0.053 0.000 0.924 111 D HN 0.425 nan 8.370 nan 0.000 0.515 112 N N -0.521 118.201 118.700 0.036 0.000 2.308 112 N HA 0.095 4.835 4.740 0.000 0.000 0.283 112 N C -1.966 173.381 175.510 -0.272 0.000 1.105 112 N CA -0.291 52.779 53.050 0.033 0.000 0.840 112 N CB 1.364 39.830 38.487 -0.035 0.000 1.633 112 N HN -0.229 nan 8.380 nan 0.000 0.476 113 Y N 0.962 121.351 120.300 0.147 0.000 2.332 113 Y HA 0.365 4.915 4.550 0.000 0.000 0.325 113 Y C -0.886 174.988 175.900 -0.042 0.000 1.054 113 Y CA -0.736 57.389 58.100 0.042 0.000 1.119 113 Y CB 1.254 39.751 38.460 0.061 0.000 1.168 113 Y HN 0.403 nan 8.280 nan 0.000 0.439 114 W N 3.945 125.246 121.300 0.002 0.000 2.365 114 W HA 0.611 5.271 4.660 -0.000 0.000 0.316 114 W C -1.125 175.203 176.519 -0.318 0.000 1.164 114 W CA -0.408 56.916 57.345 -0.035 0.000 1.204 114 W CB 0.847 30.264 29.460 -0.073 0.000 1.213 114 W HN 0.262 nan 8.180 nan 0.000 0.539 115 F N 2.118 122.004 119.950 -0.108 0.000 2.532 115 F HA 0.845 5.372 4.527 -0.000 0.000 0.321 115 F C 0.750 176.299 175.800 -0.418 0.000 1.089 115 F CA -1.022 56.730 58.000 -0.414 0.000 0.926 115 F CB 1.777 40.214 39.000 -0.939 0.000 1.168 115 F HN 0.466 nan 8.300 nan 0.000 0.459 116 G N 1.920 110.243 108.800 -0.795 0.000 2.341 116 G HA2 0.150 4.110 3.960 0.000 0.000 0.293 116 G HA3 0.150 4.110 3.960 0.000 0.000 0.293 116 G C -0.316 174.287 174.900 -0.495 0.000 1.298 116 G CA -1.056 43.713 45.100 -0.552 0.000 0.868 116 G HN 0.496 nan 8.290 nan 0.000 0.540 117 R N -0.545 119.948 120.500 -0.012 0.000 2.240 117 R HA 0.099 4.439 4.340 0.000 0.000 0.203 117 R C 0.264 176.602 176.300 0.063 0.000 1.011 117 R CA 0.194 56.372 56.100 0.130 0.000 1.007 117 R CB 0.075 30.479 30.300 0.173 0.000 0.911 117 R HN 0.471 nan 8.270 nan 0.000 0.468 118 D N 1.567 121.964 120.400 -0.005 0.000 2.458 118 D HA -0.038 4.602 4.640 0.000 0.000 0.243 118 D C 0.807 177.079 176.300 -0.047 0.000 1.146 118 D CA 0.298 54.278 54.000 -0.033 0.000 0.877 118 D CB 0.922 41.669 40.800 -0.087 0.000 1.176 118 D HN -0.188 nan 8.370 nan 0.000 0.461 119 K N 1.744 122.126 120.400 -0.030 0.000 2.281 119 K HA -0.107 4.213 4.320 0.000 0.000 0.203 119 K C 1.669 178.237 176.600 -0.054 0.000 1.046 119 K CA 0.841 57.109 56.287 -0.030 0.000 0.938 119 K CB -0.318 32.172 32.500 -0.018 0.000 0.737 119 K HN 0.496 nan 8.250 nan 0.000 0.458 120 S N -0.104 115.548 115.700 -0.080 0.000 2.527 120 S HA -0.014 4.456 4.470 0.000 0.000 0.222 120 S C 1.147 175.688 174.600 -0.098 0.000 0.985 120 S CA -0.332 57.811 58.200 -0.096 0.000 0.921 120 S CB -0.489 62.632 63.200 -0.131 0.000 0.772 120 S HN 0.142 nan 8.310 nan 0.000 0.529 121 C N 3.061 122.302 119.300 -0.099 0.000 2.642 121 C HA 0.253 4.713 4.460 0.000 0.000 0.420 121 C C 1.845 176.808 174.990 -0.045 0.000 1.349 121 C CA -0.257 58.725 59.018 -0.059 0.000 1.821 121 C CB -0.008 27.672 27.740 -0.101 0.000 2.637 121 C HN 0.568 nan 8.230 nan 0.000 0.605 122 E N 0.587 120.791 120.200 0.006 0.000 2.110 122 E HA -0.137 4.213 4.350 0.000 0.000 0.193 122 E C 0.091 176.667 176.600 -0.041 0.000 0.988 122 E CA 1.233 57.644 56.400 0.018 0.000 0.804 122 E CB -0.010 29.761 29.700 0.118 0.000 0.745 122 E HN 0.777 nan 8.360 nan 0.000 0.458 123 Y N 0.165 120.260 120.300 -0.341 0.000 2.478 123 Y HA 0.291 4.841 4.550 -0.000 0.000 0.329 123 Y C -0.962 174.766 175.900 -0.287 0.000 0.967 123 Y CA -1.174 56.710 58.100 -0.360 0.000 1.255 123 Y CB 0.727 38.717 38.460 -0.784 0.000 1.103 123 Y HN -0.037 nan 8.280 nan 0.000 0.497 124 C N 6.679 125.871 119.300 -0.180 0.000 2.350 124 C HA 0.335 4.795 4.460 0.000 0.000 0.348 124 C C 1.111 176.155 174.990 0.089 0.000 1.260 124 C CA -0.534 58.419 59.018 -0.109 0.000 1.966 124 C CB -0.546 27.155 27.740 -0.066 0.000 2.380 124 C HN 1.028 nan 8.230 nan 0.000 0.535 125 F N 2.066 122.155 119.950 0.232 0.000 2.780 125 F HA 0.014 4.542 4.527 0.000 0.000 0.299 125 F C 2.181 178.144 175.800 0.272 0.000 1.146 125 F CA 0.088 58.257 58.000 0.282 0.000 1.428 125 F CB 0.073 39.298 39.000 0.375 0.000 1.115 125 F HN 0.702 nan 8.300 nan 0.000 0.583 126 D N 0.803 121.411 120.400 0.346 0.000 2.411 126 D HA -0.180 4.460 4.640 0.000 0.000 0.226 126 D C 0.201 176.549 176.300 0.079 0.000 0.988 126 D CA 0.404 54.548 54.000 0.240 0.000 0.938 126 D CB -0.626 40.263 40.800 0.147 0.000 0.883 126 D HN 0.303 nan 8.370 nan 0.000 0.525 127 E N 1.370 121.602 120.200 0.053 0.000 2.502 127 E HA -0.042 4.309 4.350 0.000 0.000 0.261 127 E C -1.279 175.267 176.600 -0.090 0.000 0.974 127 E CA -0.984 55.399 56.400 -0.029 0.000 0.936 127 E CB 1.040 30.714 29.700 -0.042 0.000 0.926 127 E HN 0.167 nan 8.360 nan 0.000 0.459 128 P HA -0.184 nan 4.420 nan 0.000 0.218 128 P C 1.378 178.602 177.300 -0.127 0.000 1.149 128 P CA 0.866 63.898 63.100 -0.113 0.000 0.817 128 P CB 0.192 31.848 31.700 -0.073 0.000 0.785 129 L N -0.666 120.495 121.223 -0.103 0.000 2.109 129 L HA -0.043 4.297 4.340 0.000 0.000 0.207 129 L C 2.255 179.050 176.870 -0.125 0.000 1.086 129 L CA 1.527 56.311 54.840 -0.094 0.000 0.760 129 L CB -1.652 40.367 42.059 -0.067 0.000 0.910 129 L HN -0.167 nan 8.230 nan 0.000 0.437 130 L N -0.343 120.784 121.223 -0.160 0.000 2.201 130 L HA -0.128 4.212 4.340 0.000 0.000 0.212 130 L C 2.368 179.099 176.870 -0.232 0.000 1.105 130 L CA 1.606 56.340 54.840 -0.175 0.000 0.775 130 L CB -0.809 41.129 42.059 -0.201 0.000 0.913 130 L HN 0.275 nan 8.230 nan 0.000 0.440 131 K N -0.240 119.876 120.400 -0.474 0.000 2.283 131 K HA -0.117 4.204 4.320 0.000 0.000 0.202 131 K C 1.469 177.802 176.600 -0.446 0.000 1.048 131 K CA 1.261 56.994 56.287 -0.923 0.000 0.948 131 K CB 0.003 32.104 32.500 -0.666 0.000 0.742 131 K HN 0.467 nan 8.250 nan 0.000 0.458 132 R N 0.233 120.603 120.500 -0.217 0.000 2.427 132 R HA 0.052 4.392 4.340 0.000 0.000 0.262 132 R C 0.731 177.006 176.300 -0.043 0.000 0.943 132 R CA 0.488 56.526 56.100 -0.103 0.000 1.081 132 R CB -0.150 30.102 30.300 -0.080 0.000 1.166 132 R HN -0.069 nan 8.270 nan 0.000 0.534 133 T N -0.963 113.581 114.554 -0.017 0.000 3.272 133 T HA 0.032 4.382 4.350 0.000 0.000 0.250 133 T C 0.497 175.213 174.700 0.026 0.000 1.082 133 T CA 0.277 62.391 62.100 0.023 0.000 0.968 133 T CB -0.328 68.576 68.868 0.061 0.000 1.015 133 T HN 0.540 nan 8.240 nan 0.000 0.563 134 D N 1.318 121.733 120.400 0.025 0.000 3.786 134 D HA -0.407 4.233 4.640 0.000 0.000 0.217 134 D C 0.997 177.281 176.300 -0.027 0.000 1.718 134 D CA 2.362 56.371 54.000 0.015 0.000 2.037 134 D CB -1.446 39.356 40.800 0.004 0.000 1.255 134 D HN 0.516 nan 8.370 nan 0.000 0.598 135 K N -1.073 119.280 120.400 -0.077 0.000 2.515 135 K HA -0.085 4.236 4.320 0.000 0.000 0.196 135 K C 1.737 177.953 176.600 -0.640 0.000 1.038 135 K CA 0.854 56.994 56.287 -0.246 0.000 0.967 135 K CB -0.327 32.082 32.500 -0.151 0.000 0.780 135 K HN 0.484 nan 8.250 nan 0.000 0.483 136 Y N 1.196 121.227 120.300 -0.447 0.000 2.165 136 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 136 Y C 1.597 177.348 175.900 -0.249 0.000 1.155 136 Y CA 1.612 59.503 58.100 -0.349 0.000 1.164 136 Y CB 0.156 38.593 38.460 -0.038 0.000 0.978 136 Y HN -0.038 nan 8.280 nan 0.000 0.513 137 R N -0.450 119.983 120.500 -0.113 0.000 2.280 137 R HA -0.069 4.271 4.340 0.000 0.000 0.207 137 R C 1.981 178.217 176.300 -0.107 0.000 1.043 137 R CA 1.385 57.442 56.100 -0.072 0.000 1.006 137 R CB -0.706 29.621 30.300 0.045 0.000 0.885 137 R HN 0.551 nan 8.270 nan 0.000 0.467 138 T N -2.862 111.563 114.554 -0.214 0.000 3.081 138 T HA 0.015 4.365 4.350 0.000 0.000 0.255 138 T C 0.809 175.578 174.700 0.115 0.000 1.113 138 T CA 0.019 62.074 62.100 -0.074 0.000 1.082 138 T CB -0.157 68.664 68.868 -0.078 0.000 0.939 138 T HN 0.113 nan 8.240 nan 0.000 0.506 139 Y N 2.121 122.507 120.300 0.142 0.000 2.346 139 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 139 Y C 1.152 177.258 175.900 0.344 0.000 1.178 139 Y CA -1.331 56.973 58.100 0.339 0.000 1.331 139 Y CB 0.761 39.346 38.460 0.208 0.000 1.253 139 Y HN 0.048 nan 8.280 nan 0.000 0.529 140 S N 2.141 118.283 115.700 0.737 0.000 2.655 140 S HA 0.099 4.569 4.470 0.000 0.000 0.265 140 S C 1.093 175.875 174.600 0.304 0.000 1.240 140 S CA -0.929 57.486 58.200 0.358 0.000 0.986 140 S CB 0.940 64.255 63.200 0.192 0.000 0.985 140 S HN 0.573 nan 8.310 nan 0.000 0.562 141 K N 1.259 121.755 120.400 0.161 0.000 2.007 141 K HA 0.063 4.383 4.320 0.000 0.000 0.206 141 K C 0.059 176.691 176.600 0.054 0.000 1.047 141 K CA 1.306 57.644 56.287 0.085 0.000 0.937 141 K CB -0.166 32.349 32.500 0.026 0.000 0.718 141 K HN 0.418 nan 8.250 nan 0.000 0.438 142 K N 0.868 121.302 120.400 0.056 0.000 2.423 142 K HA 0.110 4.430 4.320 0.000 0.000 0.234 142 K C 0.313 177.099 176.600 0.311 0.000 1.051 142 K CA -0.113 56.222 56.287 0.080 0.000 1.021 142 K CB 1.022 33.401 32.500 -0.200 0.000 1.474 142 K HN 0.125 nan 8.250 nan 0.000 0.474 143 H N 2.190 121.445 119.070 0.308 0.000 2.307 143 H HA -0.008 4.548 4.556 0.000 0.000 0.303 143 H C -0.015 175.665 175.328 0.587 0.000 1.073 143 H CA 1.714 58.032 56.048 0.450 0.000 1.338 143 H CB 0.333 30.445 29.762 0.582 0.000 1.389 143 H HN 0.473 nan 8.280 nan 0.000 0.503 144 F N -1.189 119.131 119.950 0.617 0.000 2.741 144 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 144 F C -1.698 174.350 175.800 0.413 0.000 1.149 144 F CA -1.500 56.775 58.000 0.458 0.000 0.930 144 F CB 1.157 40.326 39.000 0.281 0.000 1.312 144 F HN -0.000 nan 8.300 nan 0.000 0.450 145 R N 2.144 122.806 120.500 0.270 0.000 2.686 145 R HA 0.847 5.187 4.340 0.000 0.000 0.286 145 R C -2.038 174.450 176.300 0.313 0.000 0.969 145 R CA -0.830 55.284 56.100 0.024 0.000 0.898 145 R CB 2.217 31.989 30.300 -0.880 0.000 1.183 145 R HN 0.818 nan 8.270 nan 0.000 0.456 146 I N 3.731 124.543 120.570 0.403 0.000 2.412 146 I HA 0.542 4.712 4.170 0.000 0.000 0.296 146 I C -0.727 175.726 176.117 0.561 0.000 0.987 146 I CA -0.888 60.644 61.300 0.387 0.000 1.180 146 I CB 1.309 39.509 38.000 0.334 0.000 1.340 146 I HN 0.723 nan 8.210 nan 0.000 0.455 147 F N 3.644 123.783 119.950 0.315 0.000 2.668 147 F HA 0.673 5.200 4.527 0.000 0.000 0.309 147 F C -0.944 174.961 175.800 0.175 0.000 1.117 147 F CA -1.196 56.970 58.000 0.278 0.000 0.951 147 F CB 1.310 40.360 39.000 0.083 0.000 1.323 147 F HN 0.279 nan 8.300 nan 0.000 0.451 148 R N 1.788 122.287 120.500 -0.001 0.000 2.346 148 R HA 0.534 4.874 4.340 0.000 0.000 0.311 148 R C -1.368 174.966 176.300 0.055 0.000 0.983 148 R CA -0.302 55.589 56.100 -0.348 0.000 0.880 148 R CB 1.545 31.168 30.300 -1.128 0.000 1.100 148 R HN 0.949 nan 8.270 nan 0.000 0.453 149 E N 3.305 123.572 120.200 0.112 0.000 2.256 149 E HA 0.159 4.509 4.350 0.000 0.000 0.268 149 E C -1.498 175.104 176.600 0.004 0.000 0.877 149 E CA -0.846 55.654 56.400 0.168 0.000 0.757 149 E CB 2.258 32.139 29.700 0.301 0.000 1.183 149 E HN 0.420 nan 8.360 nan 0.000 0.418 150 V N 4.688 124.513 119.914 -0.148 0.000 2.397 150 V HA 0.374 4.494 4.120 0.000 0.000 0.262 150 V C 0.274 176.228 176.094 -0.233 0.000 1.047 150 V CA 0.332 62.349 62.300 -0.473 0.000 1.003 150 V CB 0.016 31.498 31.823 -0.567 0.000 1.037 150 V HN 0.698 nan 8.190 nan 0.000 0.480 151 G N 7.865 116.547 108.800 -0.197 0.000 2.378 151 G HA2 0.340 4.300 3.960 0.000 0.000 0.255 151 G HA3 0.340 4.300 3.960 0.000 0.000 0.255 151 G C -1.723 173.102 174.900 -0.126 0.000 1.270 151 G CA -0.977 44.066 45.100 -0.094 0.000 0.876 151 G HN 0.728 nan 8.290 nan 0.000 0.521 152 P HA 0.086 nan 4.420 nan 0.000 0.290 152 P C -0.110 177.157 177.300 -0.055 0.000 1.584 152 P CA 0.366 63.425 63.100 -0.068 0.000 0.813 152 P CB -0.121 31.555 31.700 -0.041 0.000 1.775 153 K N -0.329 120.029 120.400 -0.069 0.000 2.533 153 K HA 0.186 4.506 4.320 0.000 0.000 0.202 153 K C 0.331 176.903 176.600 -0.048 0.000 1.096 153 K CA -0.376 55.884 56.287 -0.044 0.000 1.056 153 K CB -0.128 32.355 32.500 -0.029 0.000 0.890 153 K HN -0.230 nan 8.250 nan 0.000 0.552 154 N N 0.627 119.276 118.700 -0.085 0.000 2.741 154 N HA -0.158 4.582 4.740 0.000 0.000 0.251 154 N C -0.964 174.510 175.510 -0.059 0.000 1.112 154 N CA 1.426 54.430 53.050 -0.076 0.000 0.750 154 N CB -1.604 36.880 38.487 -0.005 0.000 1.119 154 N HN 0.488 nan 8.380 nan 0.000 0.561 155 S N -0.817 114.810 115.700 -0.121 0.000 2.549 155 S HA 0.691 5.161 4.470 0.000 0.000 0.297 155 S C -0.570 173.915 174.600 -0.192 0.000 1.115 155 S CA -0.726 57.447 58.200 -0.044 0.000 1.059 155 S CB 1.678 64.870 63.200 -0.014 0.000 1.046 155 S HN 0.152 nan 8.310 nan 0.000 0.506 156 Y N 0.970 121.244 120.300 -0.043 0.000 2.328 156 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 156 Y C -0.168 175.672 175.900 -0.100 0.000 0.966 156 Y CA -0.961 57.090 58.100 -0.081 0.000 1.136 156 Y CB 0.975 39.358 38.460 -0.127 0.000 1.170 156 Y HN 0.564 nan 8.280 nan 0.000 0.470 157 I N 3.162 123.713 120.570 -0.032 0.000 2.377 157 I HA 0.624 4.794 4.170 0.000 0.000 0.293 157 I C 0.005 175.909 176.117 -0.355 0.000 0.987 157 I CA -0.893 60.282 61.300 -0.208 0.000 1.185 157 I CB 1.580 39.388 38.000 -0.320 0.000 1.341 157 I HN 0.666 nan 8.210 nan 0.000 0.455 158 A N 6.274 128.889 122.820 -0.341 0.000 2.331 158 A HA 0.686 5.006 4.320 0.000 0.000 0.283 158 A C -1.267 175.894 177.584 -0.705 0.000 1.142 158 A CA -0.025 51.835 52.037 -0.296 0.000 0.812 158 A CB 0.141 19.206 19.000 0.109 0.000 1.074 158 A HN 0.600 nan 8.150 nan 0.000 0.497 159 Y N 0.723 120.687 120.300 -0.559 0.000 2.499 159 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 159 Y C -0.024 175.590 175.900 -0.476 0.000 0.987 159 Y CA -0.628 57.109 58.100 -0.604 0.000 1.044 159 Y CB 1.975 39.889 38.460 -0.909 0.000 1.245 159 Y HN 0.692 nan 8.280 nan 0.000 0.461 160 I N 1.648 122.142 120.570 -0.127 0.000 2.525 160 I HA 0.482 4.652 4.170 0.000 0.000 0.301 160 I C -1.028 175.142 176.117 0.089 0.000 0.992 160 I CA -0.577 60.708 61.300 -0.025 0.000 1.162 160 I CB 1.629 39.536 38.000 -0.156 0.000 1.332 160 I HN 0.755 nan 8.210 nan 0.000 0.458 161 E N 4.933 125.245 120.200 0.186 0.000 2.265 161 E HA 0.179 4.529 4.350 0.000 0.000 0.262 161 E C -1.712 174.941 176.600 0.088 0.000 0.889 161 E CA -0.718 55.760 56.400 0.129 0.000 0.789 161 E CB 1.152 30.993 29.700 0.236 0.000 1.221 161 E HN 0.496 nan 8.360 nan 0.000 0.414 162 D N 2.115 122.472 120.400 -0.071 0.000 2.308 162 D HA 0.114 4.755 4.640 0.000 0.000 0.251 162 D C -0.029 176.139 176.300 -0.221 0.000 1.127 162 D CA 0.189 54.163 54.000 -0.044 0.000 0.876 162 D CB 0.628 41.359 40.800 -0.115 0.000 1.176 162 D HN 0.589 nan 8.370 nan 0.000 0.446 163 H N 0.966 120.131 119.070 0.157 0.000 3.233 163 H HA 0.112 4.668 4.556 0.000 0.000 0.263 163 H C 0.215 175.567 175.328 0.041 0.000 1.168 163 H CA -0.160 55.973 56.048 0.140 0.000 1.159 163 H CB 0.510 30.442 29.762 0.283 0.000 1.593 163 H HN 0.372 nan 8.280 nan 0.000 0.580 164 S N -0.097 115.600 115.700 -0.006 0.000 2.601 164 S HA 0.259 4.729 4.470 0.000 0.000 0.271 164 S C 1.602 176.142 174.600 -0.100 0.000 1.305 164 S CA -0.041 58.026 58.200 -0.222 0.000 1.022 164 S CB 1.985 64.639 63.200 -0.911 0.000 0.940 164 S HN 0.276 nan 8.310 nan 0.000 0.525 165 G N 1.306 110.080 108.800 -0.044 0.000 2.394 165 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 165 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 165 G C 1.024 175.937 174.900 0.021 0.000 1.165 165 G CA 0.314 45.417 45.100 0.006 0.000 0.784 165 G HN 0.719 nan 8.290 nan 0.000 0.535 166 N N -0.030 118.703 118.700 0.055 0.000 2.336 166 N HA 0.379 5.119 4.740 0.000 0.000 0.189 166 N C 0.568 176.186 175.510 0.180 0.000 1.113 166 N CA 0.855 53.991 53.050 0.144 0.000 0.858 166 N CB 0.636 39.255 38.487 0.220 0.000 0.970 166 N HN 0.519 nan 8.380 nan 0.000 0.471 167 G N -0.755 108.061 108.800 0.027 0.000 2.784 167 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 167 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 167 G C -0.865 173.988 174.900 -0.078 0.000 1.156 167 G CA -0.934 44.049 45.100 -0.195 0.000 0.757 167 G HN 0.004 nan 8.290 nan 0.000 0.642 168 T N 1.749 116.118 114.554 -0.308 0.000 2.779 168 T HA 0.680 5.030 4.350 0.000 0.000 0.280 168 T C -0.569 173.855 174.700 -0.461 0.000 0.987 168 T CA -0.199 61.791 62.100 -0.183 0.000 0.966 168 T CB 0.941 69.726 68.868 -0.139 0.000 0.933 168 T HN 0.495 nan 8.240 nan 0.000 0.442 169 F N 1.581 121.461 119.950 -0.117 0.000 2.482 169 F HA 0.570 5.097 4.527 0.000 0.000 0.331 169 F C -0.091 175.615 175.800 -0.157 0.000 1.115 169 F CA -1.191 56.744 58.000 -0.108 0.000 0.955 169 F CB 1.538 40.495 39.000 -0.071 0.000 1.136 169 F HN 0.180 nan 8.300 nan 0.000 0.452 170 V N 4.022 123.941 119.914 0.008 0.000 2.334 170 V HA 0.258 4.378 4.120 0.000 0.000 0.281 170 V C -0.189 175.898 176.094 -0.011 0.000 1.016 170 V CA -1.209 61.058 62.300 -0.054 0.000 0.832 170 V CB 0.874 32.630 31.823 -0.111 0.000 0.999 170 V HN 0.864 nan 8.190 nan 0.000 0.439 171 N N 4.189 122.876 118.700 -0.021 0.000 2.688 171 N HA -0.231 4.509 4.740 0.000 0.000 0.258 171 N C 0.941 176.456 175.510 0.008 0.000 1.016 171 N CA 1.137 54.177 53.050 -0.017 0.000 0.747 171 N CB -0.791 37.681 38.487 -0.025 0.000 0.895 171 N HN 1.013 nan 8.380 nan 0.000 0.543 172 T N -1.830 112.740 114.554 0.026 0.000 12.493 172 T HA -0.276 4.074 4.350 0.000 0.000 0.412 172 T C 0.215 175.025 174.700 0.184 0.000 1.492 172 T CA 1.774 63.896 62.100 0.038 0.000 2.445 172 T CB -0.763 68.104 68.868 -0.001 0.000 2.784 172 T HN 0.625 nan 8.240 nan 0.000 0.755 173 E N 1.982 122.258 120.200 0.127 0.000 2.417 173 E HA 0.316 4.666 4.350 0.000 0.000 0.261 173 E C -0.067 176.608 176.600 0.125 0.000 1.000 173 E CA -0.297 56.173 56.400 0.117 0.000 0.919 173 E CB 0.542 30.263 29.700 0.036 0.000 0.955 173 E HN 0.350 nan 8.360 nan 0.000 0.455 174 L N 4.486 125.756 121.223 0.080 0.000 2.367 174 L HA -0.011 4.329 4.340 0.000 0.000 0.275 174 L C 0.633 177.373 176.870 -0.217 0.000 1.129 174 L CA 0.276 54.959 54.840 -0.261 0.000 0.839 174 L CB 1.178 43.082 42.059 -0.257 0.000 1.133 174 L HN 0.444 nan 8.230 nan 0.000 0.453 175 V N 4.415 124.158 119.914 -0.285 0.000 2.283 175 V HA 0.258 4.378 4.120 0.000 0.000 0.243 175 V C 1.169 177.164 176.094 -0.165 0.000 1.039 175 V CA 1.124 63.313 62.300 -0.185 0.000 1.016 175 V CB -1.467 30.250 31.823 -0.177 0.000 0.650 175 V HN 1.228 nan 8.190 nan 0.000 0.449 176 G N 0.498 109.174 108.800 -0.208 0.000 2.911 176 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 176 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 176 G C -0.570 174.250 174.900 -0.133 0.000 1.136 176 G CA -0.270 44.737 45.100 -0.154 0.000 0.764 176 G HN 0.532 nan 8.290 nan 0.000 0.626 177 K N 1.019 121.355 120.400 -0.107 0.000 2.440 177 K HA 0.423 4.743 4.320 0.000 0.000 0.275 177 K C 1.666 178.211 176.600 -0.092 0.000 1.082 177 K CA 2.162 58.399 56.287 -0.083 0.000 1.135 177 K CB -0.285 32.193 32.500 -0.038 0.000 0.864 177 K HN 2.416 nan 8.250 nan 0.000 0.479 178 G N 3.195 111.894 108.800 -0.168 0.000 2.179 178 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 178 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 178 G C -0.267 174.551 174.900 -0.135 0.000 0.977 178 G CA 0.404 45.412 45.100 -0.154 0.000 0.641 178 G HN 0.571 nan 8.290 nan 0.000 0.533 179 K N 0.673 120.994 120.400 -0.132 0.000 2.087 179 K HA 0.614 4.934 4.320 0.000 0.000 0.255 179 K C 0.718 177.273 176.600 -0.075 0.000 0.988 179 K CA -0.486 55.751 56.287 -0.084 0.000 0.915 179 K CB 1.401 33.858 32.500 -0.072 0.000 1.043 179 K HN 0.671 nan 8.250 nan 0.000 0.457 180 R N 0.434 120.921 120.500 -0.023 0.000 2.888 180 R HA 0.651 4.991 4.340 0.000 0.000 0.266 180 R C -0.652 175.672 176.300 0.041 0.000 1.020 180 R CA -1.120 54.997 56.100 0.029 0.000 0.963 180 R CB 1.877 32.226 30.300 0.081 0.000 1.197 180 R HN 0.810 nan 8.270 nan 0.000 0.481 181 R N -0.800 119.744 120.500 0.074 0.000 2.664 181 R HA 0.433 4.773 4.340 0.000 0.000 0.266 181 R C -3.077 173.242 176.300 0.033 0.000 1.046 181 R CA -1.947 54.190 56.100 0.063 0.000 0.885 181 R CB 1.631 31.921 30.300 -0.017 0.000 1.254 181 R HN 0.407 nan 8.270 nan 0.000 0.465 182 P HA -0.032 nan 4.420 nan 0.000 0.266 182 P C -0.937 176.204 177.300 -0.265 0.000 1.195 182 P CA -0.296 62.623 63.100 -0.301 0.000 0.768 182 P CB 0.643 32.203 31.700 -0.233 0.000 0.838 183 L N 4.209 125.213 121.223 -0.365 0.000 2.301 183 L HA 0.364 4.704 4.340 0.000 0.000 0.278 183 L C -0.019 176.718 176.870 -0.221 0.000 1.022 183 L CA -0.525 54.073 54.840 -0.402 0.000 0.854 183 L CB -0.077 41.536 42.059 -0.743 0.000 1.226 183 L HN 0.188 nan 8.230 nan 0.000 0.429 184 N N 2.257 120.913 118.700 -0.074 0.000 2.379 184 N HA 0.148 4.888 4.740 0.000 0.000 0.260 184 N C -0.175 175.476 175.510 0.234 0.000 1.254 184 N CA -0.438 52.655 53.050 0.071 0.000 0.958 184 N CB 0.334 38.833 38.487 0.020 0.000 1.208 184 N HN 0.555 nan 8.380 nan 0.000 0.532 185 N N 0.676 119.492 118.700 0.194 0.000 2.441 185 N HA -0.081 4.659 4.740 0.000 0.000 0.251 185 N C 0.202 175.742 175.510 0.051 0.000 1.242 185 N CA 0.563 53.705 53.050 0.152 0.000 0.898 185 N CB 0.030 38.601 38.487 0.140 0.000 1.100 185 N HN 0.622 nan 8.380 nan 0.000 0.443 186 N N 0.691 119.297 118.700 -0.157 0.000 2.735 186 N HA -0.243 4.497 4.740 0.000 0.000 0.248 186 N C -1.300 174.099 175.510 -0.185 0.000 1.083 186 N CA 0.174 53.025 53.050 -0.332 0.000 0.703 186 N CB -0.825 37.639 38.487 -0.038 0.000 1.005 186 N HN 0.393 nan 8.380 nan 0.000 0.550 187 S N 0.825 116.463 115.700 -0.104 0.000 2.545 187 S HA 0.184 4.654 4.470 0.000 0.000 0.275 187 S C -0.074 174.467 174.600 -0.099 0.000 1.299 187 S CA -0.309 57.849 58.200 -0.070 0.000 1.048 187 S CB 1.531 64.698 63.200 -0.055 0.000 0.938 187 S HN 0.191 nan 8.310 nan 0.000 0.496 188 E N 2.170 122.317 120.200 -0.088 0.000 2.146 188 E HA 0.298 4.648 4.350 0.000 0.000 0.282 188 E C -0.739 175.807 176.600 -0.089 0.000 0.989 188 E CA -0.230 56.123 56.400 -0.080 0.000 0.799 188 E CB 0.903 30.562 29.700 -0.069 0.000 1.088 188 E HN 0.496 nan 8.360 nan 0.000 0.397 189 I N 2.857 123.368 120.570 -0.098 0.000 2.315 189 I HA 0.344 4.514 4.170 0.000 0.000 0.291 189 I C 0.058 176.065 176.117 -0.183 0.000 1.006 189 I CA -0.373 60.824 61.300 -0.172 0.000 1.265 189 I CB 1.285 39.145 38.000 -0.234 0.000 1.387 189 I HN 0.438 nan 8.210 nan 0.000 0.475 190 A N 7.793 130.548 122.820 -0.109 0.000 2.350 190 A HA 0.873 5.193 4.320 0.000 0.000 0.324 190 A C -0.788 176.836 177.584 0.067 0.000 1.118 190 A CA -0.580 51.419 52.037 -0.065 0.000 0.783 190 A CB 1.137 20.107 19.000 -0.050 0.000 1.236 190 A HN 0.678 nan 8.150 nan 0.000 0.457 191 L N 1.614 122.853 121.223 0.027 0.000 2.346 191 L HA 0.449 4.789 4.340 0.000 0.000 0.276 191 L C 1.084 178.186 176.870 0.386 0.000 1.006 191 L CA -0.407 54.537 54.840 0.174 0.000 0.817 191 L CB 1.648 43.588 42.059 -0.199 0.000 1.272 191 L HN 1.026 nan 8.230 nan 0.000 0.421 192 S N 1.147 117.205 115.700 0.597 0.000 1.980 192 S HA -0.252 4.218 4.470 0.000 0.000 0.219 192 S C 0.139 174.949 174.600 0.350 0.000 1.055 192 S CA 1.531 60.032 58.200 0.502 0.000 1.668 192 S CB -0.949 62.477 63.200 0.377 0.000 2.236 192 S HN 0.533 nan 8.310 nan 0.000 0.569 193 L N 0.571 121.846 121.223 0.087 0.000 2.342 193 L HA 0.503 4.843 4.340 0.000 0.000 0.271 193 L C 1.361 177.750 176.870 -0.802 0.000 1.008 193 L CA 0.248 54.935 54.840 -0.256 0.000 0.818 193 L CB 1.729 43.707 42.059 -0.136 0.000 1.296 193 L HN 0.221 nan 8.230 nan 0.000 0.427 194 S N 1.574 116.583 115.700 -1.152 0.000 2.370 194 S HA -0.127 4.344 4.470 0.000 0.000 0.226 194 S C 1.796 176.099 174.600 -0.495 0.000 1.033 194 S CA 1.349 58.868 58.200 -1.134 0.000 1.011 194 S CB 0.018 62.833 63.200 -0.641 0.000 0.852 194 S HN 0.582 nan 8.310 nan 0.000 0.457 195 R N 1.517 121.826 120.500 -0.317 0.000 2.275 195 R HA 0.156 4.496 4.340 0.000 0.000 0.199 195 R C 0.779 176.994 176.300 -0.142 0.000 0.989 195 R CA 0.064 56.056 56.100 -0.180 0.000 1.016 195 R CB -0.904 29.320 30.300 -0.125 0.000 0.918 195 R HN 0.555 nan 8.270 nan 0.000 0.473 196 N N 2.308 120.916 118.700 -0.154 0.000 2.819 196 N HA -0.023 4.717 4.740 0.000 0.000 0.284 196 N C -0.967 174.471 175.510 -0.120 0.000 1.196 196 N CA 0.131 53.126 53.050 -0.091 0.000 1.114 196 N CB 0.215 38.685 38.487 -0.029 0.000 1.437 196 N HN 0.015 nan 8.380 nan 0.000 0.518 197 K N 1.468 121.793 120.400 -0.125 0.000 2.368 197 K HA 0.108 4.428 4.320 0.000 0.000 0.282 197 K C 0.632 177.079 176.600 -0.254 0.000 1.035 197 K CA -0.441 55.751 56.287 -0.158 0.000 0.973 197 K CB 1.911 34.348 32.500 -0.106 0.000 0.957 197 K HN 0.133 nan 8.250 nan 0.000 0.474 198 V N 2.853 122.514 119.914 -0.423 0.000 2.996 198 V HA 0.201 4.321 4.120 0.000 0.000 0.235 198 V C -0.151 175.418 176.094 -0.875 0.000 1.205 198 V CA 0.393 62.174 62.300 -0.865 0.000 1.225 198 V CB 0.144 31.116 31.823 -1.420 0.000 0.995 198 V HN 0.565 nan 8.190 nan 0.000 0.484 199 F N -0.708 119.092 119.950 -0.250 0.000 2.577 199 F HA 0.705 5.232 4.527 0.000 0.000 0.318 199 F C -0.538 175.211 175.800 -0.085 0.000 1.065 199 F CA -1.172 56.748 58.000 -0.133 0.000 0.929 199 F CB 2.118 41.021 39.000 -0.161 0.000 1.237 199 F HN -0.298 nan 8.300 nan 0.000 0.468 200 V N 2.099 122.146 119.914 0.221 0.000 2.459 200 V HA 0.323 4.443 4.120 0.000 0.000 0.295 200 V C -0.904 175.137 176.094 -0.088 0.000 1.029 200 V CA -0.881 61.404 62.300 -0.025 0.000 0.874 200 V CB 1.654 33.401 31.823 -0.127 0.000 0.985 200 V HN 0.570 nan 8.190 nan 0.000 0.438 201 F N 5.196 124.913 119.950 -0.389 0.000 2.420 201 F HA 0.752 5.279 4.527 -0.000 0.000 0.342 201 F C -0.975 174.517 175.800 -0.515 0.000 1.113 201 F CA -0.899 56.910 58.000 -0.318 0.000 1.059 201 F CB 0.913 39.785 39.000 -0.214 0.000 1.128 201 F HN 0.363 nan 8.300 nan 0.000 0.475 202 F N 4.782 124.271 119.950 -0.768 0.000 2.518 202 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 202 F C -0.091 175.220 175.800 -0.815 0.000 1.129 202 F CA -1.039 56.618 58.000 -0.570 0.000 0.920 202 F CB 1.197 40.045 39.000 -0.253 0.000 1.160 202 F HN 0.389 nan 8.300 nan 0.000 0.440 203 D N 4.149 124.374 120.400 -0.291 0.000 2.348 203 D HA 0.162 4.802 4.640 0.000 0.000 0.253 203 D C 0.560 176.856 176.300 -0.007 0.000 1.161 203 D CA 0.257 54.199 54.000 -0.097 0.000 0.876 203 D CB 1.228 42.095 40.800 0.111 0.000 1.160 203 D HN 0.604 nan 8.370 nan 0.000 0.459 204 L N 2.473 123.704 121.223 0.013 0.000 2.554 204 L HA 0.034 4.374 4.340 0.000 0.000 0.225 204 L C 1.177 178.082 176.870 0.058 0.000 1.104 204 L CA 0.336 55.189 54.840 0.021 0.000 0.866 204 L CB 0.257 42.314 42.059 -0.003 0.000 1.047 204 L HN 0.325 nan 8.230 nan 0.000 0.468 205 T N -0.695 113.918 114.554 0.099 0.000 3.256 205 T HA 0.198 4.548 4.350 0.000 0.000 0.237 205 T C 1.191 175.936 174.700 0.076 0.000 0.908 205 T CA -0.052 62.096 62.100 0.081 0.000 0.966 205 T CB 0.411 69.336 68.868 0.096 0.000 1.134 205 T HN -0.101 nan 8.240 nan 0.000 0.573 206 V N 0.424 120.377 119.914 0.066 0.000 2.695 206 V HA 0.120 4.240 4.120 0.000 0.000 0.230 206 V C 1.179 177.315 176.094 0.071 0.000 1.110 206 V CA 0.626 62.967 62.300 0.069 0.000 1.159 206 V CB 0.131 31.994 31.823 0.065 0.000 0.875 206 V HN 0.436 nan 8.190 nan 0.000 0.502 207 D N 1.094 121.532 120.400 0.064 0.000 3.058 207 D HA 0.153 4.793 4.640 0.000 0.000 0.272 207 D C -0.511 175.838 176.300 0.082 0.000 1.350 207 D CA -0.050 54.002 54.000 0.086 0.000 0.863 207 D CB 0.142 40.986 40.800 0.074 0.000 1.064 207 D HN 0.308 nan 8.370 nan 0.000 0.488 208 D N 0.995 121.430 120.400 0.058 0.000 2.401 208 D HA -0.019 4.621 4.640 0.000 0.000 0.254 208 D C 1.251 177.569 176.300 0.031 0.000 1.192 208 D CA 0.203 54.221 54.000 0.030 0.000 0.885 208 D CB 0.960 41.761 40.800 0.001 0.000 1.147 208 D HN -0.049 nan 8.370 nan 0.000 0.478 209 Q N 2.116 121.957 119.800 0.067 0.000 2.424 209 Q HA -0.005 4.336 4.340 0.000 0.000 0.204 209 Q C 1.684 177.706 176.000 0.036 0.000 0.933 209 Q CA 0.217 56.112 55.803 0.153 0.000 0.929 209 Q CB 0.112 28.938 28.738 0.147 0.000 1.037 209 Q HN 0.449 nan 8.270 nan 0.000 0.511 210 S N 0.908 116.586 115.700 -0.036 0.000 2.419 210 S HA -0.103 4.367 4.470 0.000 0.000 0.235 210 S C 2.089 176.609 174.600 -0.133 0.000 1.019 210 S CA 1.078 59.241 58.200 -0.061 0.000 0.982 210 S CB -0.217 62.954 63.200 -0.048 0.000 0.789 210 S HN 0.189 nan 8.310 nan 0.000 0.490 211 V N -0.070 119.672 119.914 -0.288 0.000 2.720 211 V HA -0.122 3.998 4.120 0.000 0.000 0.256 211 V C 0.574 176.430 176.094 -0.397 0.000 1.082 211 V CA 1.098 63.154 62.300 -0.407 0.000 1.101 211 V CB -0.984 30.471 31.823 -0.613 0.000 0.693 211 V HN 0.489 nan 8.190 nan 0.000 0.479 212 Y N 0.693 120.973 120.300 -0.033 0.000 2.352 212 Y HA 0.494 5.044 4.550 0.000 0.000 0.326 212 Y C -1.953 173.830 175.900 -0.195 0.000 1.166 212 Y CA -3.258 54.751 58.100 -0.152 0.000 1.182 212 Y CB 0.377 38.699 38.460 -0.230 0.000 1.216 212 Y HN -0.029 nan 8.280 nan 0.000 0.474 213 P HA 0.018 nan 4.420 nan 0.000 0.271 213 P C 0.162 177.342 177.300 -0.201 0.000 1.218 213 P CA -0.263 62.738 63.100 -0.165 0.000 0.780 213 P CB 1.436 33.004 31.700 -0.220 0.000 0.901 214 K N 2.577 122.902 120.400 -0.125 0.000 2.074 214 K HA -0.223 4.097 4.320 0.000 0.000 0.209 214 K C 1.948 178.456 176.600 -0.153 0.000 1.048 214 K CA 1.909 58.133 56.287 -0.105 0.000 0.926 214 K CB -0.659 31.807 32.500 -0.056 0.000 0.713 214 K HN 0.494 nan 8.250 nan 0.000 0.444 215 A N 1.265 123.980 122.820 -0.175 0.000 1.948 215 A HA -0.208 4.112 4.320 0.000 0.000 0.220 215 A C 2.102 179.434 177.584 -0.421 0.000 1.177 215 A CA 1.653 53.590 52.037 -0.167 0.000 0.636 215 A CB -0.563 18.429 19.000 -0.014 0.000 0.815 215 A HN 0.457 nan 8.150 nan 0.000 0.449 216 L N -1.380 119.366 121.223 -0.794 0.000 2.068 216 L HA -0.051 4.289 4.340 0.000 0.000 0.204 216 L C 2.676 179.380 176.870 -0.276 0.000 1.076 216 L CA 1.203 55.525 54.840 -0.863 0.000 0.753 216 L CB -0.208 41.230 42.059 -1.036 0.000 0.910 216 L HN 0.287 nan 8.230 nan 0.000 0.439 217 R N -0.178 120.186 120.500 -0.227 0.000 2.152 217 R HA -0.150 4.190 4.340 0.000 0.000 0.232 217 R C 1.690 177.941 176.300 -0.081 0.000 1.117 217 R CA 1.326 57.365 56.100 -0.102 0.000 0.981 217 R CB -0.288 29.977 30.300 -0.058 0.000 0.870 217 R HN 0.409 nan 8.270 nan 0.000 0.451 218 D N 0.349 120.690 120.400 -0.099 0.000 2.178 218 D HA -0.135 4.505 4.640 0.000 0.000 0.202 218 D C 1.203 177.434 176.300 -0.115 0.000 0.974 218 D CA 1.262 55.215 54.000 -0.080 0.000 0.841 218 D CB 0.153 40.919 40.800 -0.057 0.000 0.953 218 D HN 0.409 nan 8.370 nan 0.000 0.478 219 E N -1.648 118.443 120.200 -0.182 0.000 2.413 219 E HA 0.072 4.422 4.350 0.000 0.000 0.203 219 E C -0.216 176.018 176.600 -0.610 0.000 0.957 219 E CA 0.045 56.192 56.400 -0.421 0.000 0.950 219 E CB 0.834 30.188 29.700 -0.576 0.000 0.957 219 E HN 0.254 nan 8.360 nan 0.000 0.497 220 Y N 0.221 120.501 120.300 -0.034 0.000 2.442 220 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 220 Y C -0.296 175.579 175.900 -0.042 0.000 0.976 220 Y CA -0.928 57.156 58.100 -0.027 0.000 1.040 220 Y CB 1.661 40.084 38.460 -0.062 0.000 1.228 220 Y HN -0.173 nan 8.280 nan 0.000 0.451 221 I N 4.654 125.336 120.570 0.188 0.000 2.304 221 I HA 0.219 4.389 4.170 0.000 0.000 0.291 221 I C -0.359 175.846 176.117 0.146 0.000 1.018 221 I CA -0.366 61.013 61.300 0.132 0.000 1.260 221 I CB 0.585 38.660 38.000 0.126 0.000 1.390 221 I HN 0.449 nan 8.210 nan 0.000 0.475 222 M N 4.708 124.321 119.600 0.021 0.000 2.211 222 M HA 0.241 4.721 4.480 0.000 0.000 0.356 222 M C 0.303 176.658 176.300 0.093 0.000 1.216 222 M CA 0.588 55.861 55.300 -0.046 0.000 1.134 222 M CB 1.265 33.668 32.600 -0.328 0.000 1.564 222 M HN 0.627 nan 8.290 nan 0.000 0.463 223 S N 2.056 117.827 115.700 0.119 0.000 3.565 223 S HA 0.504 4.974 4.470 0.000 0.000 0.242 223 S C -0.309 174.364 174.600 0.122 0.000 1.023 223 S CA -0.572 57.731 58.200 0.172 0.000 1.300 223 S CB 0.894 64.287 63.200 0.323 0.000 1.198 223 S HN 0.536 nan 8.310 nan 0.000 0.697 224 K N 2.280 122.751 120.400 0.118 0.000 2.258 224 K HA 0.284 4.604 4.320 0.000 0.000 0.264 224 K C -0.035 176.607 176.600 0.071 0.000 1.007 224 K CA 0.097 56.438 56.287 0.091 0.000 0.941 224 K CB 0.006 32.556 32.500 0.084 0.000 0.966 224 K HN 0.558 nan 8.250 nan 0.000 0.480 225 T N 1.735 116.331 114.554 0.070 0.000 2.868 225 T HA 0.299 4.649 4.350 0.000 0.000 0.292 225 T C 1.014 175.740 174.700 0.044 0.000 1.028 225 T CA -0.377 61.759 62.100 0.061 0.000 1.059 225 T CB 0.316 69.225 68.868 0.067 0.000 0.991 225 T HN 0.409 nan 8.240 nan 0.000 0.531 226 L N 0.834 122.078 121.223 0.035 0.000 3.393 226 L HA 0.483 4.823 4.340 0.000 0.000 0.319 226 L C 1.027 177.911 176.870 0.024 0.000 1.309 226 L CA -0.700 54.156 54.840 0.026 0.000 0.962 226 L CB -0.368 41.700 42.059 0.014 0.000 1.391 226 L HN 0.998 nan 8.230 nan 0.000 0.607 234 V N 5.405 125.342 119.914 0.037 0.000 2.326 234 V HA 0.516 4.636 4.120 0.000 0.000 0.281 234 V C -0.884 175.227 176.094 0.028 0.000 1.015 234 V CA -0.295 62.024 62.300 0.031 0.000 0.823 234 V CB 1.096 32.930 31.823 0.018 0.000 1.009 234 V HN 0.582 nan 8.190 nan 0.000 0.436 235 K N 4.783 125.202 120.400 0.032 0.000 2.098 235 K HA 0.515 4.835 4.320 0.000 0.000 0.258 235 K C -0.587 175.999 176.600 -0.024 0.000 0.973 235 K CA -0.775 55.527 56.287 0.024 0.000 0.898 235 K CB 1.908 34.438 32.500 0.050 0.000 1.057 235 K HN 0.634 nan 8.250 nan 0.000 0.447 236 L N 1.662 122.869 121.223 -0.027 0.000 2.417 236 L HA 0.488 4.828 4.340 0.000 0.000 0.268 236 L C -0.785 176.026 176.870 -0.097 0.000 1.158 236 L CA 0.563 55.349 54.840 -0.089 0.000 0.819 236 L CB 0.988 43.004 42.059 -0.071 0.000 1.112 236 L HN 0.784 nan 8.230 nan 0.000 0.458 237 A N 3.257 125.956 122.820 -0.202 0.000 2.609 237 A HA 0.766 5.086 4.320 0.000 0.000 0.291 237 A C -1.722 175.728 177.584 -0.222 0.000 1.096 237 A CA -0.496 51.481 52.037 -0.100 0.000 0.684 237 A CB 0.844 19.770 19.000 -0.123 0.000 1.282 237 A HN 0.519 nan 8.150 nan 0.000 0.412 238 F N 0.963 120.975 119.950 0.103 0.000 2.493 238 F HA 0.364 4.891 4.527 0.000 0.000 0.329 238 F C 0.522 176.439 175.800 0.194 0.000 1.126 238 F CA -0.243 57.830 58.000 0.122 0.000 0.937 238 F CB 2.032 41.068 39.000 0.060 0.000 1.146 238 F HN 0.592 nan 8.300 nan 0.000 0.442 239 E N 3.246 123.644 120.200 0.330 0.000 2.480 239 E HA -0.009 4.341 4.350 0.000 0.000 0.258 239 E C 1.022 177.668 176.600 0.077 0.000 0.984 239 E CA 0.064 56.545 56.400 0.135 0.000 0.930 239 E CB 0.875 30.635 29.700 0.100 0.000 0.936 239 E HN 0.644 nan 8.360 nan 0.000 0.466 240 R N 2.952 123.426 120.500 -0.043 0.000 2.083 240 R HA -0.206 4.134 4.340 0.000 0.000 0.237 240 R C 1.459 177.751 176.300 -0.014 0.000 1.137 240 R CA 1.840 57.926 56.100 -0.023 0.000 0.951 240 R CB 0.175 30.431 30.300 -0.073 0.000 0.851 240 R HN 0.302 nan 8.270 nan 0.000 0.434 241 K N -1.101 119.280 120.400 -0.030 0.000 2.044 241 K HA -0.030 4.290 4.320 0.000 0.000 0.204 241 K C 2.120 178.725 176.600 0.007 0.000 1.045 241 K CA 1.795 58.072 56.287 -0.017 0.000 0.951 241 K CB -0.393 32.091 32.500 -0.027 0.000 0.738 241 K HN 0.270 nan 8.250 nan 0.000 0.443 242 T N -2.100 112.467 114.554 0.021 0.000 2.942 242 T HA -0.091 4.259 4.350 0.000 0.000 0.265 242 T C 1.502 176.246 174.700 0.075 0.000 1.062 242 T CA 0.672 62.796 62.100 0.041 0.000 1.139 242 T CB -0.579 68.315 68.868 0.043 0.000 0.883 242 T HN 0.349 nan 8.240 nan 0.000 0.468 243 C N 1.324 120.693 119.300 0.116 0.000 4.507 243 C HA -0.136 4.324 4.460 0.000 0.000 0.285 243 C C 0.394 175.559 174.990 0.292 0.000 1.335 243 C CA 0.156 59.307 59.018 0.221 0.000 1.953 243 C CB -2.607 25.210 27.740 0.128 0.000 1.262 243 C HN 0.812 nan 8.230 nan 0.000 0.776 244 K N 1.160 121.668 120.400 0.180 0.000 2.379 244 K HA 0.274 4.594 4.320 0.000 0.000 0.284 244 K C 0.384 177.000 176.600 0.027 0.000 1.044 244 K CA 0.098 56.450 56.287 0.110 0.000 0.974 244 K CB 0.463 33.010 32.500 0.077 0.000 0.962 244 K HN 0.539 nan 8.250 nan 0.000 0.474 245 K N 3.057 123.393 120.400 -0.105 0.000 2.416 245 K HA 0.098 4.418 4.320 0.000 0.000 0.283 245 K C -0.113 176.358 176.600 -0.214 0.000 1.037 245 K CA -0.445 55.601 56.287 -0.402 0.000 0.995 245 K CB 0.591 32.869 32.500 -0.370 0.000 0.938 245 K HN 0.361 nan 8.250 nan 0.000 0.475 246 V N -1.399 118.373 119.914 -0.237 0.000 3.102 246 V HA 0.831 4.951 4.120 0.000 0.000 0.312 246 V C -0.749 175.247 176.094 -0.164 0.000 1.135 246 V CA -1.338 60.880 62.300 -0.136 0.000 1.022 246 V CB 1.824 33.606 31.823 -0.068 0.000 1.056 246 V HN 0.767 nan 8.190 nan 0.000 0.436 247 A N 2.328 125.082 122.820 -0.110 0.000 2.305 247 A HA 0.898 5.218 4.320 0.000 0.000 0.322 247 A C -0.531 177.003 177.584 -0.084 0.000 1.187 247 A CA -0.677 51.307 52.037 -0.088 0.000 0.825 247 A CB 0.561 19.532 19.000 -0.048 0.000 1.164 247 A HN 0.893 nan 8.150 nan 0.000 0.498 248 I N 2.298 122.827 120.570 -0.068 0.000 2.411 248 I HA 0.416 4.586 4.170 0.000 0.000 0.284 248 I C 0.842 176.983 176.117 0.040 0.000 1.012 248 I CA -0.535 60.749 61.300 -0.028 0.000 1.119 248 I CB 1.493 39.449 38.000 -0.074 0.000 1.261 248 I HN 0.838 nan 8.210 nan 0.000 0.448 249 R N 7.070 127.608 120.500 0.063 0.000 2.267 249 R HA 0.675 5.015 4.340 0.000 0.000 0.319 249 R C -0.711 175.631 176.300 0.070 0.000 1.067 249 R CA -0.083 56.056 56.100 0.064 0.000 0.936 249 R CB -0.032 30.306 30.300 0.063 0.000 1.006 249 R HN 0.650 nan 8.270 nan 0.000 0.452 250 I N 3.439 124.027 120.570 0.029 0.000 2.392 250 I HA 0.429 4.599 4.170 0.000 0.000 0.295 250 I C 0.531 176.617 176.117 -0.051 0.000 0.985 250 I CA -0.453 60.791 61.300 -0.094 0.000 1.221 250 I CB 1.658 39.617 38.000 -0.069 0.000 1.366 250 I HN 0.627 nan 8.210 nan 0.000 0.467 251 I N 2.712 123.249 120.570 -0.055 0.000 5.655 251 I HA 0.395 4.565 4.170 0.000 0.000 0.234 251 I C 0.738 176.877 176.117 0.037 0.000 0.731 251 I CA -0.113 61.210 61.300 0.037 0.000 2.450 251 I CB 0.229 38.290 38.000 0.101 0.000 1.418 251 I HN 0.744 nan 8.210 nan 0.000 0.503 252 S N -0.347 115.421 115.700 0.115 0.000 3.070 252 S HA 0.463 4.933 4.470 0.000 0.000 0.320 252 S C -0.941 173.714 174.600 0.091 0.000 1.215 252 S CA -0.884 57.361 58.200 0.076 0.000 0.956 252 S CB 0.947 64.188 63.200 0.068 0.000 1.337 252 S HN 0.339 nan 8.310 nan 0.000 0.639 269 N N 1.410 120.131 118.700 0.034 0.000 2.413 269 N HA 0.068 4.808 4.740 0.000 0.000 0.207 269 N C -0.027 175.456 175.510 -0.046 0.000 1.206 269 N CA -0.123 52.928 53.050 0.001 0.000 0.832 269 N CB 0.476 38.954 38.487 -0.015 0.000 1.037 269 N HN 0.108 nan 8.380 nan 0.000 0.467 270 V N 1.024 120.903 119.914 -0.058 0.000 2.052 270 V HA 0.150 4.270 4.120 0.000 0.000 0.281 270 V C 0.736 176.698 176.094 -0.221 0.000 1.668 270 V CA 0.365 62.565 62.300 -0.167 0.000 1.621 270 V CB -0.619 31.046 31.823 -0.265 0.000 1.488 270 V HN 0.443 nan 8.190 nan 0.000 0.513 271 E N 0.244 120.308 120.200 -0.228 0.000 2.097 271 E HA -0.072 4.278 4.350 0.000 0.000 0.231 271 E C 1.678 178.100 176.600 -0.297 0.000 1.073 271 E CA 0.924 57.124 56.400 -0.333 0.000 1.554 271 E CB 0.314 29.994 29.700 -0.034 0.000 3.728 271 E HN 0.457 nan 8.360 nan 0.000 1.007 272 T N 1.898 116.352 114.554 -0.167 0.000 2.684 272 T HA -0.163 4.187 4.350 0.000 0.000 0.267 272 T C 1.652 176.250 174.700 -0.170 0.000 1.036 272 T CA 1.896 63.914 62.100 -0.137 0.000 1.148 272 T CB -0.235 68.579 68.868 -0.091 0.000 0.863 272 T HN 0.264 nan 8.240 nan 0.000 0.436 273 E N 0.402 120.494 120.200 -0.179 0.000 2.070 273 E HA -0.180 4.170 4.350 0.000 0.000 0.197 273 E C 2.099 178.568 176.600 -0.218 0.000 1.004 273 E CA 1.213 57.504 56.400 -0.181 0.000 0.805 273 E CB -0.112 29.487 29.700 -0.168 0.000 0.744 273 E HN 0.277 nan 8.360 nan 0.000 0.451 274 I N 1.627 122.012 120.570 -0.309 0.000 2.208 274 I HA -0.241 3.929 4.170 0.000 0.000 0.245 274 I C 2.326 178.284 176.117 -0.264 0.000 1.097 274 I CA 1.367 62.453 61.300 -0.356 0.000 1.363 274 I CB -1.290 36.267 38.000 -0.739 0.000 1.051 274 I HN 0.221 nan 8.210 nan 0.000 0.413 275 E N 0.558 120.608 120.200 -0.251 0.000 2.110 275 E HA -0.151 4.199 4.350 0.000 0.000 0.193 275 E C 2.375 178.899 176.600 -0.126 0.000 0.988 275 E CA 0.961 57.265 56.400 -0.159 0.000 0.804 275 E CB -0.133 29.490 29.700 -0.129 0.000 0.745 275 E HN 0.512 nan 8.360 nan 0.000 0.458 276 I N 0.729 121.214 120.570 -0.142 0.000 2.163 276 I HA -0.262 3.908 4.170 0.000 0.000 0.240 276 I C 2.409 178.435 176.117 -0.152 0.000 1.081 276 I CA 0.841 62.060 61.300 -0.135 0.000 1.353 276 I CB -0.270 37.643 38.000 -0.145 0.000 1.054 276 I HN 0.047 nan 8.210 nan 0.000 0.407 277 L N 0.466 121.577 121.223 -0.186 0.000 2.187 277 L HA -0.225 4.115 4.340 0.000 0.000 0.213 277 L C 2.491 179.286 176.870 -0.125 0.000 1.100 277 L CA 1.252 55.961 54.840 -0.219 0.000 0.765 277 L CB -0.594 41.334 42.059 -0.219 0.000 0.904 277 L HN 0.254 nan 8.230 nan 0.000 0.437 278 K N 0.327 120.671 120.400 -0.095 0.000 2.217 278 K HA -0.121 4.199 4.320 0.000 0.000 0.202 278 K C 2.001 178.585 176.600 -0.026 0.000 1.051 278 K CA 0.802 57.060 56.287 -0.048 0.000 0.952 278 K CB 0.182 32.651 32.500 -0.052 0.000 0.736 278 K HN 0.248 nan 8.250 nan 0.000 0.453 279 K N 0.535 120.911 120.400 -0.040 0.000 2.211 279 K HA -0.024 4.296 4.320 0.000 0.000 0.203 279 K C 0.434 177.061 176.600 0.044 0.000 1.050 279 K CA 0.390 56.671 56.287 -0.011 0.000 0.945 279 K CB -0.079 32.401 32.500 -0.034 0.000 0.732 279 K HN 0.148 nan 8.250 nan 0.000 0.451 280 L N 2.504 123.755 121.223 0.046 0.000 2.534 280 L HA -0.036 4.304 4.340 0.000 0.000 0.271 280 L C 0.163 177.139 176.870 0.176 0.000 1.178 280 L CA -0.048 54.908 54.840 0.193 0.000 0.907 280 L CB -0.188 41.941 42.059 0.118 0.000 1.164 280 L HN 0.047 nan 8.230 nan 0.000 0.482 281 N N 2.779 121.617 118.700 0.231 0.000 2.727 281 N HA 0.201 4.941 4.740 0.000 0.000 0.252 281 N C -1.274 174.090 175.510 -0.244 0.000 1.283 281 N CA -0.342 52.718 53.050 0.017 0.000 0.782 281 N CB 0.348 38.866 38.487 0.052 0.000 1.199 281 N HN 0.479 nan 8.380 nan 0.000 0.520 282 H N 2.541 121.334 119.070 -0.462 0.000 2.771 282 H HA 0.393 4.949 4.556 0.000 0.000 0.361 282 H C -2.175 173.014 175.328 -0.231 0.000 1.108 282 H CA -1.675 54.036 56.048 -0.561 0.000 1.201 282 H CB 2.700 31.841 29.762 -1.034 0.000 1.681 282 H HN 0.238 nan 8.280 nan 0.000 0.534 283 P HA -0.050 nan 4.420 nan 0.000 0.225 283 P C 0.700 178.108 177.300 0.180 0.000 1.148 283 P CA 0.693 63.804 63.100 0.018 0.000 0.779 283 P CB 0.080 31.750 31.700 -0.050 0.000 0.780 284 C N -0.242 119.305 119.300 0.411 0.000 2.688 284 C HA 0.405 4.865 4.460 0.000 0.000 0.297 284 C C 0.957 175.981 174.990 0.055 0.000 1.308 284 C CA -0.261 58.873 59.018 0.192 0.000 1.726 284 C CB -1.463 26.349 27.740 0.120 0.000 1.982 284 C HN 0.114 nan 8.230 nan 0.000 0.604 285 I N 0.837 121.458 120.570 0.086 0.000 2.534 285 I HA 0.299 4.469 4.170 0.000 0.000 0.288 285 I C -0.322 175.863 176.117 0.114 0.000 1.077 285 I CA -0.542 60.819 61.300 0.101 0.000 1.051 285 I CB 1.338 39.411 38.000 0.123 0.000 1.234 285 I HN -0.125 nan 8.210 nan 0.000 0.425 286 I N 6.644 127.288 120.570 0.124 0.000 2.828 286 I HA -0.060 4.111 4.170 0.000 0.000 0.292 286 I C 0.540 176.728 176.117 0.118 0.000 1.206 286 I CA 0.485 61.846 61.300 0.102 0.000 1.420 286 I CB -0.066 37.986 38.000 0.087 0.000 1.368 286 I HN 0.413 nan 8.210 nan 0.000 0.556 287 K N 7.791 128.236 120.400 0.075 0.000 2.322 287 K HA 0.312 4.632 4.320 0.000 0.000 0.283 287 K C -0.155 176.483 176.600 0.064 0.000 1.042 287 K CA -0.454 55.871 56.287 0.063 0.000 0.958 287 K CB 1.002 33.527 32.500 0.042 0.000 0.984 287 K HN 0.429 nan 8.250 nan 0.000 0.473 288 I N 3.679 124.286 120.570 0.061 0.000 2.278 288 I HA 0.024 4.194 4.170 0.000 0.000 0.296 288 I C 1.591 177.736 176.117 0.047 0.000 1.121 288 I CA 0.003 61.337 61.300 0.056 0.000 1.267 288 I CB 0.469 38.496 38.000 0.046 0.000 1.447 288 I HN 0.499 nan 8.210 nan 0.000 0.509 289 K N 3.728 124.159 120.400 0.052 0.000 2.283 289 K HA -0.033 4.287 4.320 0.000 0.000 0.202 289 K C 0.511 177.150 176.600 0.066 0.000 1.048 289 K CA 0.919 57.244 56.287 0.063 0.000 0.948 289 K CB 0.216 32.763 32.500 0.079 0.000 0.742 289 K HN 0.600 nan 8.250 nan 0.000 0.458 290 N N -1.969 116.759 118.700 0.048 0.000 3.533 290 N HA 0.154 4.894 4.740 0.000 0.000 0.229 290 N C -2.237 173.282 175.510 0.015 0.000 1.418 290 N CA -0.635 52.410 53.050 -0.007 0.000 0.880 290 N CB 0.658 39.146 38.487 0.000 0.000 1.415 290 N HN -0.078 nan 8.380 nan 0.000 0.491 291 F N 1.081 120.809 119.950 -0.369 0.000 2.608 291 F HA 0.739 5.266 4.527 0.000 0.000 0.309 291 F C -1.902 173.580 175.800 -0.529 0.000 1.103 291 F CA -0.645 57.200 58.000 -0.260 0.000 0.954 291 F CB 1.125 40.068 39.000 -0.095 0.000 1.267 291 F HN 0.353 nan 8.300 nan 0.000 0.444 292 F N 4.067 123.556 119.950 -0.767 0.000 2.579 292 F HA 0.275 4.802 4.527 0.000 0.000 0.325 292 F C -0.786 174.558 175.800 -0.760 0.000 1.162 292 F CA -0.862 56.811 58.000 -0.546 0.000 0.946 292 F CB 1.474 40.377 39.000 -0.162 0.000 1.211 292 F HN 0.328 nan 8.300 nan 0.000 0.447 293 D N 3.003 123.151 120.400 -0.420 0.000 2.396 293 D HA 0.685 5.325 4.640 0.000 0.000 0.225 293 D C -0.312 175.955 176.300 -0.056 0.000 1.121 293 D CA 0.293 54.182 54.000 -0.184 0.000 0.853 293 D CB 1.383 42.270 40.800 0.145 0.000 1.043 293 D HN 0.653 nan 8.370 nan 0.000 0.500 294 A N 4.032 126.811 122.820 -0.069 0.000 1.893 294 A HA 0.210 4.530 4.320 0.000 0.000 0.175 294 A C 1.303 178.852 177.584 -0.057 0.000 1.480 294 A CA -0.132 51.900 52.037 -0.009 0.000 2.061 294 A CB 0.063 19.108 19.000 0.075 0.000 2.260 294 A HN 0.349 nan 8.150 nan 0.000 1.021 295 E N 0.415 120.647 120.200 0.054 0.000 2.072 295 E HA -0.012 4.338 4.350 0.000 0.000 0.190 295 E C 0.252 176.786 176.600 -0.110 0.000 0.982 295 E CA 1.663 58.071 56.400 0.013 0.000 0.803 295 E CB 0.098 29.870 29.700 0.120 0.000 0.755 295 E HN 0.533 nan 8.360 nan 0.000 0.453 296 D N -2.436 117.836 120.400 -0.214 0.000 2.460 296 D HA 0.018 4.658 4.640 0.000 0.000 0.263 296 D C -0.831 175.300 176.300 -0.281 0.000 1.209 296 D CA -0.165 53.649 54.000 -0.311 0.000 0.818 296 D CB 1.055 41.628 40.800 -0.378 0.000 1.239 296 D HN -0.022 nan 8.370 nan 0.000 0.530 297 Y N -0.024 120.145 120.300 -0.218 0.000 2.656 297 Y HA -0.268 4.282 4.550 0.000 0.000 0.032 297 Y C -1.135 174.588 175.900 -0.294 0.000 1.862 297 Y CA -0.230 57.784 58.100 -0.144 0.000 1.309 297 Y CB -2.024 36.469 38.460 0.055 0.000 1.965 297 Y HN -0.021 nan 8.280 nan 0.000 0.275 298 Y N 3.665 124.005 120.300 0.067 0.000 2.350 298 Y HA 0.738 5.288 4.550 0.000 0.000 0.338 298 Y C 0.256 176.234 175.900 0.129 0.000 0.961 298 Y CA -1.138 57.030 58.100 0.113 0.000 1.100 298 Y CB 1.406 39.950 38.460 0.140 0.000 1.179 298 Y HN 0.352 nan 8.280 nan 0.000 0.454 299 I N 4.253 124.994 120.570 0.285 0.000 2.420 299 I HA 0.322 4.492 4.170 0.000 0.000 0.282 299 I C -0.909 175.287 176.117 0.132 0.000 1.019 299 I CA -0.885 60.571 61.300 0.259 0.000 1.130 299 I CB 1.209 39.358 38.000 0.250 0.000 1.262 299 I HN 0.255 nan 8.210 nan 0.000 0.454 300 V N 7.435 127.394 119.914 0.076 0.000 2.455 300 V HA 0.353 4.473 4.120 0.000 0.000 0.273 300 V C 0.251 176.348 176.094 0.006 0.000 1.045 300 V CA -0.075 62.203 62.300 -0.035 0.000 0.976 300 V CB 0.923 32.662 31.823 -0.139 0.000 0.993 300 V HN 0.497 nan 8.190 nan 0.000 0.475 301 L N 2.988 124.205 121.223 -0.009 0.000 2.301 301 L HA 0.498 4.838 4.340 0.000 0.000 0.264 301 L C 1.336 178.206 176.870 0.001 0.000 1.016 301 L CA -0.614 54.235 54.840 0.016 0.000 0.821 301 L CB 1.869 43.943 42.059 0.025 0.000 1.346 301 L HN 0.496 nan 8.230 nan 0.000 0.429 302 E N 0.620 120.829 120.200 0.015 0.000 2.070 302 E HA -0.165 4.185 4.350 0.000 0.000 0.197 302 E C -0.013 176.580 176.600 -0.012 0.000 1.004 302 E CA 1.141 57.547 56.400 0.010 0.000 0.805 302 E CB 0.088 29.799 29.700 0.018 0.000 0.744 302 E HN 0.447 nan 8.360 nan 0.000 0.451 303 L N 0.495 121.707 121.223 -0.018 0.000 2.827 303 L HA -0.168 4.172 4.340 0.000 0.000 0.637 303 L C -0.989 175.866 176.870 -0.025 0.000 1.007 303 L CA 0.125 54.945 54.840 -0.033 0.000 1.336 303 L CB -0.198 41.823 42.059 -0.064 0.000 1.826 303 L HN -0.001 nan 8.230 nan 0.000 0.871 304 M N 3.388 122.977 119.600 -0.019 0.000 2.233 304 M HA 0.201 4.681 4.480 0.000 0.000 0.350 304 M C 1.404 177.695 176.300 -0.014 0.000 1.176 304 M CA 0.357 55.648 55.300 -0.016 0.000 1.150 304 M CB 1.101 33.689 32.600 -0.020 0.000 1.530 304 M HN 0.615 nan 8.290 nan 0.000 0.459 305 E N 1.580 121.775 120.200 -0.008 0.000 2.230 305 E HA 0.076 4.426 4.350 0.000 0.000 0.192 305 E C 1.594 178.197 176.600 0.004 0.000 0.987 305 E CA 1.104 57.504 56.400 -0.001 0.000 0.841 305 E CB -0.039 29.665 29.700 0.007 0.000 0.783 305 E HN 0.928 nan 8.360 nan 0.000 0.481 306 G N -0.641 108.159 108.800 -0.000 0.000 3.026 306 G HA2 0.342 4.302 3.960 0.000 0.000 0.208 306 G HA3 0.342 4.302 3.960 0.000 0.000 0.208 306 G C 0.795 175.696 174.900 0.003 0.000 1.169 306 G CA 0.275 45.377 45.100 0.003 0.000 0.788 306 G HN 0.547 nan 8.290 nan 0.000 0.533 307 G N 0.191 108.992 108.800 0.003 0.000 2.645 307 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 307 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 307 G C -0.231 174.676 174.900 0.012 0.000 1.322 307 G CA -0.218 44.891 45.100 0.014 0.000 0.898 307 G HN 0.502 nan 8.290 nan 0.000 0.573 308 E N 0.051 120.278 120.200 0.046 0.000 2.331 308 E HA 0.345 4.695 4.350 0.000 0.000 0.272 308 E C 1.411 178.052 176.600 0.068 0.000 1.036 308 E CA -0.664 55.774 56.400 0.063 0.000 0.864 308 E CB 1.398 31.177 29.700 0.132 0.000 1.035 308 E HN 0.431 nan 8.360 nan 0.000 0.408 309 L N 4.090 125.335 121.223 0.038 0.000 2.265 309 L HA -0.154 4.186 4.340 0.000 0.000 0.215 309 L C 1.620 178.557 176.870 0.111 0.000 1.117 309 L CA 1.515 56.379 54.840 0.040 0.000 0.782 309 L CB -0.475 41.586 42.059 0.003 0.000 0.914 309 L HN 0.698 nan 8.230 nan 0.000 0.441 310 F N 1.663 121.615 119.950 0.003 0.000 2.095 310 F HA -0.255 4.272 4.527 0.000 0.000 0.298 310 F C 2.177 177.995 175.800 0.030 0.000 1.104 310 F CA 2.061 60.075 58.000 0.023 0.000 1.232 310 F CB -0.356 38.654 39.000 0.017 0.000 0.987 310 F HN 0.213 nan 8.300 nan 0.000 0.475 311 D N 0.153 120.524 120.400 -0.048 0.000 2.263 311 D HA -0.179 4.461 4.640 0.000 0.000 0.208 311 D C 1.950 178.168 176.300 -0.136 0.000 0.971 311 D CA 1.023 54.936 54.000 -0.145 0.000 0.867 311 D CB -0.249 40.562 40.800 0.018 0.000 0.929 311 D HN 0.283 nan 8.370 nan 0.000 0.492 312 K N 0.470 120.829 120.400 -0.068 0.000 2.296 312 K HA -0.044 4.276 4.320 0.000 0.000 0.200 312 K C 1.732 178.300 176.600 -0.054 0.000 1.048 312 K CA 0.325 56.599 56.287 -0.021 0.000 0.966 312 K CB 0.384 32.923 32.500 0.064 0.000 0.754 312 K HN 0.111 nan 8.250 nan 0.000 0.466 313 V N -2.715 117.131 119.914 -0.114 0.000 3.528 313 V HA 0.272 4.392 4.120 0.000 0.000 0.294 313 V C 0.744 176.725 176.094 -0.187 0.000 1.404 313 V CA -0.638 61.595 62.300 -0.111 0.000 1.065 313 V CB 0.225 32.019 31.823 -0.048 0.000 0.904 313 V HN -0.113 nan 8.190 nan 0.000 0.435 314 V N 2.773 122.483 119.914 -0.340 0.000 2.872 314 V HA 0.535 4.655 4.120 0.000 0.000 0.307 314 V C 1.437 177.427 176.094 -0.174 0.000 1.072 314 V CA 1.641 63.717 62.300 -0.374 0.000 1.148 314 V CB 0.555 32.024 31.823 -0.590 0.000 0.954 314 V HN 1.233 nan 8.190 nan 0.000 0.490 315 G N 5.145 113.879 108.800 -0.110 0.000 2.171 315 G HA2 -0.224 3.736 3.960 0.000 0.000 0.238 315 G HA3 -0.224 3.736 3.960 0.000 0.000 0.238 315 G C 0.322 175.200 174.900 -0.038 0.000 1.039 315 G CA 0.320 45.386 45.100 -0.057 0.000 0.759 315 G HN 1.256 nan 8.290 nan 0.000 0.501 316 N N -1.435 117.251 118.700 -0.024 0.000 2.713 316 N HA -0.179 4.561 4.740 0.000 0.000 0.251 316 N C 0.784 176.281 175.510 -0.021 0.000 1.117 316 N CA 2.132 55.182 53.050 0.000 0.000 0.770 316 N CB -0.800 37.693 38.487 0.009 0.000 1.137 316 N HN 1.212 nan 8.380 nan 0.000 0.566 317 K N 0.585 120.959 120.400 -0.043 0.000 2.118 317 K HA 0.442 4.762 4.320 0.000 0.000 0.267 317 K C 0.585 177.145 176.600 -0.067 0.000 0.991 317 K CA -0.800 55.455 56.287 -0.055 0.000 0.916 317 K CB 1.782 34.250 32.500 -0.054 0.000 1.041 317 K HN 0.128 nan 8.250 nan 0.000 0.455 318 R N 2.978 123.427 120.500 -0.085 0.000 2.758 318 R HA 0.421 4.761 4.340 0.000 0.000 0.265 318 R C -0.812 175.435 176.300 -0.089 0.000 1.016 318 R CA -0.838 55.197 56.100 -0.109 0.000 1.040 318 R CB 0.575 30.771 30.300 -0.173 0.000 1.152 318 R HN 0.619 nan 8.270 nan 0.000 0.503 319 L N 1.270 122.441 121.223 -0.087 0.000 2.379 319 L HA 0.366 4.706 4.340 0.000 0.000 0.269 319 L C 0.854 177.669 176.870 -0.090 0.000 1.084 319 L CA -0.754 54.043 54.840 -0.071 0.000 0.802 319 L CB 0.988 43.017 42.059 -0.049 0.000 1.175 319 L HN 0.583 nan 8.230 nan 0.000 0.448 320 K N 1.617 121.966 120.400 -0.085 0.000 2.530 320 K HA -0.133 4.187 4.320 0.000 0.000 0.280 320 K C 1.021 177.579 176.600 -0.070 0.000 1.004 320 K CA 0.423 56.662 56.287 -0.079 0.000 1.071 320 K CB 0.490 32.940 32.500 -0.082 0.000 0.876 320 K HN 0.613 nan 8.250 nan 0.000 0.487 321 E N 3.028 123.208 120.200 -0.033 0.000 2.118 321 E HA -0.249 4.101 4.350 0.000 0.000 0.195 321 E C 1.597 178.229 176.600 0.053 0.000 0.992 321 E CA 1.365 57.797 56.400 0.052 0.000 0.804 321 E CB 0.055 29.810 29.700 0.092 0.000 0.741 321 E HN 0.752 nan 8.360 nan 0.000 0.458 322 A N 0.281 123.082 122.820 -0.032 0.000 1.908 322 A HA -0.193 4.127 4.320 0.000 0.000 0.218 322 A C 2.364 179.855 177.584 -0.156 0.000 1.181 322 A CA 2.136 54.115 52.037 -0.097 0.000 0.627 322 A CB -0.947 18.000 19.000 -0.088 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.445 323 T N -0.721 113.717 114.554 -0.193 0.000 2.777 323 T HA -0.184 4.166 4.350 0.000 0.000 0.266 323 T C 1.920 176.343 174.700 -0.461 0.000 1.040 323 T CA 1.449 63.312 62.100 -0.395 0.000 1.141 323 T CB -0.792 67.818 68.868 -0.430 0.000 0.868 323 T HN 0.570 nan 8.240 nan 0.000 0.444 324 C N 1.380 120.570 119.300 -0.183 0.000 2.393 324 C HA -0.100 4.360 4.460 0.000 0.000 0.276 324 C C 2.778 177.878 174.990 0.183 0.000 1.215 324 C CA 0.732 59.780 59.018 0.051 0.000 1.743 324 C CB -0.826 27.021 27.740 0.179 0.000 2.044 324 C HN 0.575 nan 8.230 nan 0.000 0.464 325 K N 0.225 120.642 120.400 0.028 0.000 2.044 325 K HA -0.180 4.140 4.320 0.000 0.000 0.210 325 K C 2.108 178.651 176.600 -0.095 0.000 1.049 325 K CA 1.293 57.376 56.287 -0.340 0.000 0.927 325 K CB -0.443 31.578 32.500 -0.799 0.000 0.713 325 K HN 0.410 nan 8.250 nan 0.000 0.443 326 L N 0.713 121.873 121.223 -0.105 0.000 2.012 326 L HA -0.242 4.098 4.340 0.000 0.000 0.210 326 L C 1.996 179.000 176.870 0.223 0.000 1.073 326 L CA 1.906 56.748 54.840 0.003 0.000 0.748 326 L CB -0.763 41.276 42.059 -0.034 0.000 0.891 326 L HN 0.412 nan 8.230 nan 0.000 0.431 327 Y N -1.974 118.391 120.300 0.109 0.000 2.220 327 Y HA -0.312 4.238 4.550 0.000 0.000 0.291 327 Y C 2.524 178.504 175.900 0.133 0.000 1.129 327 Y CA 0.768 58.937 58.100 0.115 0.000 1.161 327 Y CB -0.308 38.225 38.460 0.122 0.000 0.997 327 Y HN 0.123 nan 8.280 nan 0.000 0.522 328 F N -0.113 119.979 119.950 0.238 0.000 2.186 328 F HA -0.252 4.275 4.527 0.000 0.000 0.299 328 F C 2.392 178.269 175.800 0.130 0.000 1.090 328 F CA 0.895 59.011 58.000 0.193 0.000 1.307 328 F CB -0.712 38.471 39.000 0.306 0.000 1.019 328 F HN 0.047 nan 8.300 nan 0.000 0.489 329 Y N 1.232 121.545 120.300 0.022 0.000 2.070 329 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 329 Y C 2.519 178.253 175.900 -0.276 0.000 1.148 329 Y CA 2.388 60.399 58.100 -0.147 0.000 1.125 329 Y CB -0.857 37.481 38.460 -0.204 0.000 0.975 329 Y HN 0.154 nan 8.280 nan 0.000 0.492 330 Q N -0.374 119.317 119.800 -0.181 0.000 2.045 330 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 330 Q C 2.416 178.252 176.000 -0.273 0.000 0.991 330 Q CA 2.323 57.965 55.803 -0.268 0.000 0.851 330 Q CB -0.363 28.355 28.738 -0.034 0.000 0.911 330 Q HN 0.577 nan 8.270 nan 0.000 0.418 331 M N 0.286 119.736 119.600 -0.250 0.000 2.082 331 M HA -0.240 4.240 4.480 0.000 0.000 0.258 331 M C 2.215 178.259 176.300 -0.426 0.000 1.069 331 M CA 1.554 56.659 55.300 -0.324 0.000 1.102 331 M CB -0.330 32.060 32.600 -0.350 0.000 1.336 331 M HN 0.227 nan 8.290 nan 0.000 0.404 332 L N -0.153 120.740 121.223 -0.550 0.000 2.012 332 L HA -0.271 4.069 4.340 0.000 0.000 0.210 332 L C 2.384 179.035 176.870 -0.366 0.000 1.073 332 L CA 1.305 55.869 54.840 -0.459 0.000 0.748 332 L CB -0.648 41.165 42.059 -0.410 0.000 0.891 332 L HN 0.369 nan 8.230 nan 0.000 0.431 333 L N -0.650 120.318 121.223 -0.425 0.000 1.990 333 L HA -0.281 4.059 4.340 0.000 0.000 0.213 333 L C 2.904 179.553 176.870 -0.369 0.000 1.072 333 L CA 1.554 56.209 54.840 -0.308 0.000 0.755 333 L CB -0.973 40.931 42.059 -0.258 0.000 0.889 333 L HN 0.308 nan 8.230 nan 0.000 0.432 334 A N -0.097 122.423 122.820 -0.501 0.000 1.873 334 A HA -0.192 4.128 4.320 0.000 0.000 0.218 334 A C 2.322 179.720 177.584 -0.310 0.000 1.193 334 A CA 2.220 53.904 52.037 -0.589 0.000 0.629 334 A CB -1.019 17.773 19.000 -0.347 0.000 0.826 334 A HN 0.218 nan 8.150 nan 0.000 0.447 335 V N -0.017 119.720 119.914 -0.294 0.000 2.287 335 V HA -0.351 3.769 4.120 0.000 0.000 0.248 335 V C 2.757 178.558 176.094 -0.490 0.000 1.053 335 V CA 2.479 64.567 62.300 -0.354 0.000 1.027 335 V CB -0.933 30.668 31.823 -0.370 0.000 0.646 335 V HN 0.789 nan 8.190 nan 0.000 0.447 336 Q N -0.829 118.779 119.800 -0.321 0.000 2.061 336 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 336 Q C 2.228 178.200 176.000 -0.047 0.000 0.984 336 Q CA 2.519 58.224 55.803 -0.165 0.000 0.846 336 Q CB -0.412 28.282 28.738 -0.073 0.000 0.902 336 Q HN 0.761 nan 8.270 nan 0.000 0.421 337 Y N 0.618 120.824 120.300 -0.157 0.000 2.128 337 Y HA -0.271 4.280 4.550 0.000 0.000 0.284 337 Y C 1.794 177.669 175.900 -0.041 0.000 1.154 337 Y CA 1.903 59.967 58.100 -0.061 0.000 1.149 337 Y CB -0.309 38.107 38.460 -0.074 0.000 0.976 337 Y HN 0.136 nan 8.280 nan 0.000 0.505 338 L N -0.545 120.693 121.223 0.026 0.000 2.013 338 L HA -0.347 3.993 4.340 0.000 0.000 0.212 338 L C 2.505 179.389 176.870 0.024 0.000 1.073 338 L CA 2.045 56.887 54.840 0.004 0.000 0.753 338 L CB -0.862 41.269 42.059 0.119 0.000 0.890 338 L HN 0.435 nan 8.230 nan 0.000 0.432 339 H N -0.264 118.786 119.070 -0.033 0.000 2.290 339 H HA -0.194 4.362 4.556 0.000 0.000 0.298 339 H C 2.039 177.317 175.328 -0.082 0.000 1.087 339 H CA 1.407 57.434 56.048 -0.034 0.000 1.291 339 H CB 0.047 29.806 29.762 -0.004 0.000 1.369 339 H HN 0.488 nan 8.280 nan 0.000 0.492 340 E N 0.686 120.899 120.200 0.022 0.000 2.516 340 E HA -0.079 4.272 4.350 0.000 0.000 0.199 340 E C 0.468 176.972 176.600 -0.160 0.000 1.069 340 E CA 0.425 56.788 56.400 -0.062 0.000 0.876 340 E CB -0.003 29.666 29.700 -0.051 0.000 0.843 340 E HN 0.452 nan 8.360 nan 0.000 0.530 341 N N 0.777 119.339 118.700 -0.231 0.000 2.321 341 N HA 0.082 4.822 4.740 0.000 0.000 0.242 341 N C 0.434 175.852 175.510 -0.153 0.000 1.141 341 N CA 0.556 53.455 53.050 -0.252 0.000 0.864 341 N CB 1.194 39.424 38.487 -0.428 0.000 1.100 341 N HN 0.386 nan 8.380 nan 0.000 0.510 342 G N 1.250 109.993 108.800 -0.095 0.000 2.203 342 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 342 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 342 G C 0.018 174.881 174.900 -0.063 0.000 1.012 342 G CA 0.153 45.208 45.100 -0.075 0.000 0.749 342 G HN 0.389 nan 8.290 nan 0.000 0.512 343 I N 0.403 120.958 120.570 -0.025 0.000 2.389 343 I HA 0.473 4.643 4.170 0.000 0.000 0.288 343 I C 0.273 176.487 176.117 0.163 0.000 0.999 343 I CA -0.983 60.325 61.300 0.013 0.000 1.129 343 I CB 1.585 39.553 38.000 -0.054 0.000 1.288 343 I HN -0.046 nan 8.210 nan 0.000 0.444 344 I N 5.634 126.287 120.570 0.139 0.000 2.321 344 I HA 0.154 4.324 4.170 0.000 0.000 0.291 344 I C 1.383 177.669 176.117 0.283 0.000 0.998 344 I CA -0.395 61.047 61.300 0.237 0.000 1.227 344 I CB 1.113 39.190 38.000 0.128 0.000 1.368 344 I HN 0.673 nan 8.210 nan 0.000 0.466 345 H N 6.916 126.147 119.070 0.267 0.000 2.353 345 H HA -0.120 4.436 4.556 0.000 0.000 0.300 345 H C 1.838 177.283 175.328 0.194 0.000 1.090 345 H CA 1.899 58.082 56.048 0.224 0.000 1.327 345 H CB 0.393 30.232 29.762 0.127 0.000 1.383 345 H HN 0.676 nan 8.280 nan 0.000 0.508 346 R N 0.495 121.238 120.500 0.406 0.000 3.902 346 R HA -0.215 4.125 4.340 0.000 0.000 0.445 346 R C -0.845 175.641 176.300 0.310 0.000 0.709 346 R CA 1.800 58.111 56.100 0.350 0.000 1.607 346 R CB -1.790 28.748 30.300 0.397 0.000 2.233 346 R HN 0.520 nan 8.270 nan 0.000 0.430 347 D N 0.608 121.228 120.400 0.367 0.000 2.364 347 D HA 0.313 4.953 4.640 0.000 0.000 0.251 347 D C -1.614 174.691 176.300 0.009 0.000 1.282 347 D CA -0.452 53.638 54.000 0.149 0.000 0.927 347 D CB 0.462 41.215 40.800 -0.079 0.000 1.267 347 D HN 0.061 nan 8.370 nan 0.000 0.531 348 L N 3.867 124.966 121.223 -0.206 0.000 2.305 348 L HA 0.589 4.929 4.340 0.000 0.000 0.284 348 L C -0.479 176.034 176.870 -0.594 0.000 1.013 348 L CA -0.177 54.363 54.840 -0.500 0.000 0.819 348 L CB 0.823 42.632 42.059 -0.416 0.000 1.227 348 L HN 0.434 nan 8.230 nan 0.000 0.417 349 K N 3.405 123.462 120.400 -0.572 0.000 2.555 349 K HA 0.597 4.917 4.320 0.000 0.000 0.279 349 K C -2.696 173.738 176.600 -0.277 0.000 0.986 349 K CA -1.697 54.190 56.287 -0.666 0.000 0.880 349 K CB 1.162 33.059 32.500 -1.004 0.000 1.474 349 K HN -0.010 nan 8.250 nan 0.000 0.433 350 P HA -0.305 nan 4.420 nan 0.000 0.219 350 P C 0.753 178.092 177.300 0.066 0.000 1.153 350 P CA 1.799 64.944 63.100 0.075 0.000 0.865 350 P CB 0.068 31.935 31.700 0.279 0.000 0.788 351 E N -1.216 118.976 120.200 -0.014 0.000 2.435 351 E HA -0.063 4.287 4.350 0.000 0.000 0.195 351 E C 1.073 177.619 176.600 -0.090 0.000 1.029 351 E CA 0.734 57.102 56.400 -0.054 0.000 0.865 351 E CB -1.137 28.433 29.700 -0.217 0.000 0.833 351 E HN 0.426 nan 8.360 nan 0.000 0.510 352 N N 0.505 119.124 118.700 -0.135 0.000 2.422 352 N HA 0.036 4.776 4.740 0.000 0.000 0.181 352 N C -0.305 175.122 175.510 -0.137 0.000 1.080 352 N CA -0.032 52.929 53.050 -0.147 0.000 0.893 352 N CB 0.786 39.147 38.487 -0.209 0.000 0.973 352 N HN -0.092 nan 8.380 nan 0.000 0.456 353 V N 2.644 122.487 119.914 -0.118 0.000 2.364 353 V HA 0.272 4.392 4.120 0.000 0.000 0.272 353 V C -0.093 175.949 176.094 -0.087 0.000 1.036 353 V CA -0.320 61.914 62.300 -0.109 0.000 0.880 353 V CB 1.073 32.837 31.823 -0.099 0.000 0.991 353 V HN 0.135 nan 8.190 nan 0.000 0.460 354 L N 5.880 127.049 121.223 -0.090 0.000 2.331 354 L HA 0.638 4.978 4.340 0.000 0.000 0.275 354 L C -0.528 176.275 176.870 -0.112 0.000 1.022 354 L CA -0.691 54.104 54.840 -0.076 0.000 0.812 354 L CB 1.796 43.825 42.059 -0.050 0.000 1.257 354 L HN 0.414 nan 8.230 nan 0.000 0.435 355 L N 0.747 121.907 121.223 -0.106 0.000 2.317 355 L HA 0.350 4.690 4.340 0.000 0.000 0.281 355 L C 1.151 177.986 176.870 -0.058 0.000 1.024 355 L CA -0.449 54.312 54.840 -0.131 0.000 0.810 355 L CB 1.803 43.776 42.059 -0.143 0.000 1.240 355 L HN 0.761 nan 8.230 nan 0.000 0.427 356 S N 0.333 116.009 115.700 -0.040 0.000 2.423 356 S HA -0.032 4.439 4.470 0.000 0.000 0.231 356 S C 0.788 175.389 174.600 0.003 0.000 1.014 356 S CA 0.547 58.742 58.200 -0.009 0.000 0.965 356 S CB -0.142 63.062 63.200 0.006 0.000 0.785 356 S HN 0.796 nan 8.310 nan 0.000 0.495 357 S N -0.906 114.800 115.700 0.010 0.000 2.705 357 S HA 0.537 5.008 4.470 0.000 0.000 0.280 357 S C 0.081 174.698 174.600 0.028 0.000 1.174 357 S CA -0.728 57.484 58.200 0.021 0.000 0.823 357 S CB 1.122 64.338 63.200 0.027 0.000 1.162 357 S HN -0.062 nan 8.310 nan 0.000 0.487 358 Q N 0.757 120.576 119.800 0.031 0.000 2.167 358 Q HA 0.190 4.530 4.340 0.000 0.000 0.202 358 Q C 0.019 176.049 176.000 0.050 0.000 0.970 358 Q CA 1.354 57.179 55.803 0.036 0.000 0.855 358 Q CB -0.422 28.334 28.738 0.029 0.000 0.911 358 Q HN 0.756 nan 8.270 nan 0.000 0.438 359 E N 0.190 120.421 120.200 0.052 0.000 2.413 359 E HA -0.093 4.257 4.350 0.000 0.000 0.263 359 E C 0.445 177.106 176.600 0.101 0.000 1.015 359 E CA -0.038 56.398 56.400 0.061 0.000 0.916 359 E CB 0.538 30.270 29.700 0.053 0.000 0.947 359 E HN 0.244 nan 8.360 nan 0.000 0.440 360 E N 1.759 122.016 120.200 0.094 0.000 2.072 360 E HA -0.148 4.202 4.350 0.000 0.000 0.191 360 E C -0.246 176.454 176.600 0.167 0.000 0.985 360 E CA 0.721 57.197 56.400 0.127 0.000 0.801 360 E CB 0.311 30.038 29.700 0.044 0.000 0.750 360 E HN 0.392 nan 8.360 nan 0.000 0.452 361 D N 0.699 121.165 120.400 0.111 0.000 2.393 361 D HA 0.112 4.752 4.640 0.000 0.000 0.232 361 D C -0.404 175.991 176.300 0.157 0.000 1.192 361 D CA 0.104 54.181 54.000 0.129 0.000 0.882 361 D CB 0.462 41.302 40.800 0.066 0.000 1.038 361 D HN 0.181 nan 8.370 nan 0.000 0.499 362 C N 0.887 120.330 119.300 0.238 0.000 3.332 362 C HA 0.591 5.051 4.460 0.000 0.000 0.329 362 C C -0.564 174.529 174.990 0.171 0.000 1.434 362 C CA -1.153 57.960 59.018 0.159 0.000 1.314 362 C CB 0.331 28.134 27.740 0.104 0.000 1.664 362 C HN 0.438 nan 8.230 nan 0.000 0.457 363 L N 1.644 122.931 121.223 0.108 0.000 2.397 363 L HA 0.435 4.775 4.340 0.000 0.000 0.271 363 L C -0.263 176.621 176.870 0.023 0.000 1.148 363 L CA -0.176 54.735 54.840 0.118 0.000 0.825 363 L CB 0.742 42.857 42.059 0.093 0.000 1.117 363 L HN 0.538 nan 8.230 nan 0.000 0.456 364 I N 3.380 123.963 120.570 0.023 0.000 2.412 364 I HA 0.342 4.512 4.170 0.000 0.000 0.296 364 I C -0.150 175.951 176.117 -0.027 0.000 0.987 364 I CA -0.306 60.942 61.300 -0.087 0.000 1.180 364 I CB 1.422 39.342 38.000 -0.133 0.000 1.340 364 I HN 0.445 nan 8.210 nan 0.000 0.455 365 K N 6.624 126.993 120.400 -0.052 0.000 2.427 365 K HA 0.622 4.942 4.320 0.000 0.000 0.252 365 K C -1.184 175.387 176.600 -0.047 0.000 0.931 365 K CA -0.703 55.572 56.287 -0.021 0.000 0.793 365 K CB 2.551 35.053 32.500 0.002 0.000 1.211 365 K HN 0.402 nan 8.250 nan 0.000 0.426 366 I N 2.089 122.639 120.570 -0.034 0.000 2.428 366 I HA 0.303 4.473 4.170 0.000 0.000 0.296 366 I C 0.124 176.189 176.117 -0.087 0.000 0.985 366 I CA -0.265 60.991 61.300 -0.072 0.000 1.260 366 I CB 1.843 39.801 38.000 -0.070 0.000 1.389 366 I HN 0.668 nan 8.210 nan 0.000 0.484 367 T N 1.358 115.812 114.554 -0.166 0.000 2.742 367 T HA 0.375 4.725 4.350 0.000 0.000 0.282 367 T C -1.263 173.182 174.700 -0.425 0.000 1.025 367 T CA -0.727 61.213 62.100 -0.267 0.000 1.020 367 T CB 1.252 70.047 68.868 -0.122 0.000 1.317 367 T HN 0.551 nan 8.240 nan 0.000 0.538 368 D N 0.146 120.291 120.400 -0.424 0.000 4.161 368 D HA -0.125 4.515 4.640 0.000 0.000 0.246 368 D C -0.806 175.081 176.300 -0.688 0.000 1.064 368 D CA 0.479 54.270 54.000 -0.348 0.000 1.187 368 D CB -1.222 39.487 40.800 -0.151 0.000 0.871 368 D HN 0.572 nan 8.370 nan 0.000 0.413 369 F N -0.328 119.519 119.950 -0.171 0.000 2.730 369 F HA 0.330 4.857 4.527 0.000 0.000 0.295 369 F C 2.158 177.893 175.800 -0.109 0.000 1.143 369 F CA -0.103 57.755 58.000 -0.236 0.000 1.367 369 F CB 0.766 39.665 39.000 -0.169 0.000 0.970 369 F HN 0.369 nan 8.300 nan 0.000 0.514 370 G N -1.168 107.662 108.800 0.051 0.000 2.534 370 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 370 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 370 G C 1.330 176.307 174.900 0.130 0.000 1.128 370 G CA 0.479 45.636 45.100 0.094 0.000 0.784 370 G HN 0.449 nan 8.290 nan 0.000 0.542 371 H N -0.334 118.732 119.070 -0.007 0.000 2.885 371 H HA 0.138 4.694 4.556 0.000 0.000 0.260 371 H C 1.324 176.697 175.328 0.075 0.000 0.985 371 H CA 0.344 56.421 56.048 0.047 0.000 1.210 371 H CB 0.744 30.548 29.762 0.071 0.000 1.466 371 H HN 0.424 nan 8.280 nan 0.000 0.493 372 S N 1.850 117.629 115.700 0.131 0.000 2.580 372 S HA 0.093 4.563 4.470 0.000 0.000 0.266 372 S C 0.243 174.859 174.600 0.025 0.000 1.354 372 S CA -0.686 57.578 58.200 0.105 0.000 1.008 372 S CB 1.255 64.519 63.200 0.107 0.000 0.898 372 S HN 0.365 nan 8.310 nan 0.000 0.555 373 K N 0.863 121.241 120.400 -0.037 0.000 2.339 373 K HA 0.594 4.914 4.320 0.000 0.000 0.264 373 K C -1.302 175.223 176.600 -0.125 0.000 0.986 373 K CA -0.439 55.745 56.287 -0.170 0.000 0.866 373 K CB 0.545 32.775 32.500 -0.451 0.000 1.103 373 K HN 0.627 nan 8.250 nan 0.000 0.441 374 I N 6.670 127.167 120.570 -0.122 0.000 2.312 374 I HA 0.201 4.371 4.170 0.000 0.000 0.290 374 I C 0.409 176.455 176.117 -0.118 0.000 1.008 374 I CA -0.682 60.548 61.300 -0.118 0.000 1.226 374 I CB 0.413 38.337 38.000 -0.126 0.000 1.371 374 I HN 0.761 nan 8.210 nan 0.000 0.468 375 L N 4.276 125.433 121.223 -0.111 0.000 5.531 375 L HA -0.369 3.971 4.340 0.000 0.000 0.053 375 L C 1.937 178.743 176.870 -0.106 0.000 2.831 375 L CA 1.321 56.101 54.840 -0.100 0.000 1.552 375 L CB -1.708 40.296 42.059 -0.092 0.000 2.889 375 L HN 0.763 nan 8.230 nan 0.000 0.964 376 G N -0.361 108.380 108.800 -0.099 0.000 2.404 376 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 376 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 376 G C 0.450 175.268 174.900 -0.137 0.000 1.174 376 G CA 1.215 46.253 45.100 -0.103 0.000 0.780 376 G HN 0.632 nan 8.290 nan 0.000 0.537 377 E N -0.303 119.819 120.200 -0.131 0.000 2.239 377 E HA 0.485 4.835 4.350 0.000 0.000 0.261 377 E C -0.646 175.854 176.600 -0.166 0.000 1.016 377 E CA -0.646 55.671 56.400 -0.139 0.000 0.882 377 E CB 1.022 30.662 29.700 -0.099 0.000 1.190 377 E HN -0.014 nan 8.360 nan 0.000 0.415 378 T N 1.092 115.551 114.554 -0.157 0.000 2.884 378 T HA 0.138 4.488 4.350 0.000 0.000 0.298 378 T C 0.232 174.876 174.700 -0.094 0.000 0.998 378 T CA -0.705 61.314 62.100 -0.135 0.000 1.124 378 T CB 0.688 69.501 68.868 -0.091 0.000 0.931 378 T HN 0.551 nan 8.240 nan 0.000 0.531 379 S N 3.065 118.720 115.700 -0.076 0.000 2.563 379 S HA 0.031 4.501 4.470 0.000 0.000 0.294 379 S C 1.044 175.603 174.600 -0.068 0.000 1.279 379 S CA -0.613 57.548 58.200 -0.065 0.000 1.069 379 S CB -0.177 63.004 63.200 -0.032 0.000 0.828 379 S HN 0.619 nan 8.310 nan 0.000 0.497 380 L N 2.856 124.032 121.223 -0.078 0.000 2.622 380 L HA 0.026 4.366 4.340 0.000 0.000 0.233 380 L C 2.100 178.923 176.870 -0.077 0.000 1.156 380 L CA 0.361 55.155 54.840 -0.076 0.000 0.866 380 L CB -0.741 41.267 42.059 -0.084 0.000 0.980 380 L HN 0.760 nan 8.230 nan 0.000 0.448 381 M N -1.097 118.461 119.600 -0.070 0.000 2.349 381 M HA -0.021 4.459 4.480 0.000 0.000 0.266 381 M C 1.478 177.753 176.300 -0.042 0.000 1.076 381 M CA 0.904 56.171 55.300 -0.055 0.000 1.126 381 M CB -0.062 32.519 32.600 -0.031 0.000 1.392 381 M HN 0.218 nan 8.290 nan 0.000 0.440 389 T N 0.302 114.583 114.554 -0.455 0.000 3.007 389 T HA -0.027 4.323 4.350 0.000 0.000 0.270 389 T C 0.979 175.540 174.700 -0.233 0.000 1.107 389 T CA 0.852 62.728 62.100 -0.372 0.000 1.118 389 T CB -0.593 68.061 68.868 -0.356 0.000 0.889 389 T HN 0.313 nan 8.240 nan 0.000 0.506 390 Y N 1.087 121.481 120.300 0.156 0.000 2.487 390 Y HA 0.247 4.797 4.550 0.000 0.000 0.339 390 Y C 0.535 176.609 175.900 0.290 0.000 1.191 390 Y CA -0.654 57.599 58.100 0.256 0.000 1.279 390 Y CB -0.686 37.866 38.460 0.155 0.000 1.122 390 Y HN 0.064 nan 8.280 nan 0.000 0.500 391 L N 1.471 122.824 121.223 0.216 0.000 2.290 391 L HA 0.409 4.749 4.340 0.000 0.000 0.284 391 L C 0.694 177.415 176.870 -0.249 0.000 1.078 391 L CA -0.645 54.205 54.840 0.017 0.000 0.815 391 L CB 0.334 42.362 42.059 -0.053 0.000 1.162 391 L HN 0.258 nan 8.230 nan 0.000 0.435 392 A N 6.956 129.520 122.820 -0.428 0.000 2.445 392 A HA 0.393 4.713 4.320 0.000 0.000 0.242 392 A C -1.409 175.785 177.584 -0.649 0.000 1.075 392 A CA -0.888 50.617 52.037 -0.886 0.000 0.777 392 A CB -0.058 18.619 19.000 -0.539 0.000 1.013 392 A HN 0.646 nan 8.150 nan 0.000 0.493 393 P HA -0.210 nan 4.420 nan 0.000 0.215 393 P C 1.352 178.478 177.300 -0.290 0.000 1.153 393 P CA 1.697 64.521 63.100 -0.460 0.000 0.853 393 P CB 0.104 31.543 31.700 -0.434 0.000 0.788 394 E N -0.093 119.948 120.200 -0.265 0.000 2.150 394 E HA -0.086 4.264 4.350 0.000 0.000 0.193 394 E C 1.414 177.917 176.600 -0.161 0.000 0.985 394 E CA 1.309 57.607 56.400 -0.171 0.000 0.814 394 E CB -1.203 28.419 29.700 -0.131 0.000 0.752 394 E HN 0.114 nan 8.360 nan 0.000 0.466 395 V N 1.467 121.262 119.914 -0.198 0.000 3.636 395 V HA 0.014 4.134 4.120 0.000 0.000 0.279 395 V C 1.897 177.893 176.094 -0.164 0.000 1.263 395 V CA 0.540 62.731 62.300 -0.180 0.000 1.182 395 V CB -0.667 31.034 31.823 -0.202 0.000 0.955 395 V HN 0.196 nan 8.190 nan 0.000 0.443 396 L N -1.309 119.816 121.223 -0.163 0.000 2.547 396 L HA 0.221 4.561 4.340 0.000 0.000 0.218 396 L C 1.037 177.844 176.870 -0.105 0.000 1.048 396 L CA 0.272 55.031 54.840 -0.135 0.000 0.859 396 L CB 0.320 42.286 42.059 -0.155 0.000 1.128 396 L HN 0.152 nan 8.230 nan 0.000 0.483 403 G N -1.537 107.285 108.800 0.036 0.000 2.226 403 G HA2 -0.191 3.769 3.960 0.000 0.000 0.176 403 G HA3 -0.191 3.769 3.960 0.000 0.000 0.176 403 G C -0.099 174.788 174.900 -0.021 0.000 1.042 403 G CA 0.455 45.545 45.100 -0.017 0.000 0.732 403 G HN 1.032 nan 8.290 nan 0.000 0.494 404 Y N 0.301 120.592 120.300 -0.014 0.000 2.706 404 Y HA 0.307 4.857 4.550 0.000 0.000 0.255 404 Y C 1.319 177.214 175.900 -0.009 0.000 1.163 404 Y CA -0.448 57.650 58.100 -0.004 0.000 1.174 404 Y CB 0.329 38.785 38.460 -0.006 0.000 1.200 404 Y HN 0.423 nan 8.280 nan 0.000 0.544 405 N N 0.745 119.531 118.700 0.143 0.000 2.317 405 N HA 0.001 4.741 4.740 0.000 0.000 0.245 405 N C 0.979 176.501 175.510 0.020 0.000 1.294 405 N CA -0.230 52.852 53.050 0.054 0.000 0.924 405 N CB 0.781 39.282 38.487 0.023 0.000 1.186 405 N HN 0.314 nan 8.380 nan 0.000 0.495 406 R N 0.827 121.266 120.500 -0.102 0.000 2.127 406 R HA -0.139 4.201 4.340 0.000 0.000 0.238 406 R C 1.865 178.156 176.300 -0.015 0.000 1.134 406 R CA 1.377 57.313 56.100 -0.273 0.000 0.975 406 R CB -0.809 29.123 30.300 -0.614 0.000 0.865 406 R HN 0.607 nan 8.270 nan 0.000 0.447 407 A N 1.284 124.132 122.820 0.046 0.000 2.076 407 A HA -0.119 4.201 4.320 0.000 0.000 0.220 407 A C 2.330 180.031 177.584 0.194 0.000 1.160 407 A CA 1.370 53.485 52.037 0.131 0.000 0.653 407 A CB -0.550 18.512 19.000 0.104 0.000 0.801 407 A HN 0.208 nan 8.150 nan 0.000 0.455 408 V N 0.121 120.134 119.914 0.166 0.000 2.407 408 V HA -0.215 3.905 4.120 0.000 0.000 0.248 408 V C 1.888 178.158 176.094 0.295 0.000 1.055 408 V CA 2.740 65.162 62.300 0.204 0.000 1.049 408 V CB -0.561 31.344 31.823 0.136 0.000 0.662 408 V HN 0.548 nan 8.190 nan 0.000 0.455 409 D N -0.652 119.918 120.400 0.283 0.000 2.178 409 D HA -0.125 4.515 4.640 0.000 0.000 0.202 409 D C 2.183 178.631 176.300 0.246 0.000 0.974 409 D CA 1.659 55.827 54.000 0.279 0.000 0.841 409 D CB -0.373 40.659 40.800 0.387 0.000 0.953 409 D HN 0.565 nan 8.370 nan 0.000 0.478 410 C N 0.698 120.169 119.300 0.285 0.000 2.432 410 C HA -0.120 4.340 4.460 0.000 0.000 0.277 410 C C 2.541 177.695 174.990 0.273 0.000 1.249 410 C CA -0.024 59.152 59.018 0.263 0.000 1.725 410 C CB -1.160 26.746 27.740 0.277 0.000 2.028 410 C HN 0.532 nan 8.230 nan 0.000 0.477 411 W N 1.787 123.174 121.300 0.144 0.000 2.302 411 W HA -0.237 4.423 4.660 0.000 0.000 0.320 411 W C 2.315 178.928 176.519 0.157 0.000 1.241 411 W CA 2.164 59.590 57.345 0.134 0.000 1.264 411 W CB -0.778 28.747 29.460 0.107 0.000 1.154 411 W HN 0.309 nan 8.180 nan 0.000 0.483 412 S N 1.286 117.135 115.700 0.249 0.000 2.359 412 S HA -0.208 4.262 4.470 0.000 0.000 0.224 412 S C 1.963 176.592 174.600 0.048 0.000 1.035 412 S CA 1.805 60.093 58.200 0.146 0.000 1.018 412 S CB -0.765 62.526 63.200 0.150 0.000 0.876 412 S HN 0.284 nan 8.310 nan 0.000 0.448 413 L N 0.810 122.084 121.223 0.084 0.000 2.083 413 L HA -0.102 4.238 4.340 0.000 0.000 0.209 413 L C 2.721 179.745 176.870 0.257 0.000 1.083 413 L CA 1.161 56.106 54.840 0.174 0.000 0.752 413 L CB -1.236 40.905 42.059 0.136 0.000 0.899 413 L HN 0.427 nan 8.230 nan 0.000 0.433 414 G N -0.092 108.754 108.800 0.077 0.000 2.446 414 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 414 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 414 G C 1.577 176.382 174.900 -0.158 0.000 1.168 414 G CA 1.042 46.085 45.100 -0.096 0.000 0.771 414 G HN 0.211 nan 8.290 nan 0.000 0.551 415 V N 1.246 121.022 119.914 -0.229 0.000 2.407 415 V HA -0.149 3.971 4.120 0.000 0.000 0.248 415 V C 2.791 178.931 176.094 0.076 0.000 1.055 415 V CA 1.532 63.753 62.300 -0.131 0.000 1.049 415 V CB -0.414 31.372 31.823 -0.061 0.000 0.662 415 V HN 0.408 nan 8.190 nan 0.000 0.455 416 I N -0.655 119.986 120.570 0.117 0.000 2.179 416 I HA -0.254 3.916 4.170 0.000 0.000 0.242 416 I C 2.452 178.642 176.117 0.121 0.000 1.088 416 I CA 1.500 62.891 61.300 0.150 0.000 1.357 416 I CB -0.380 37.703 38.000 0.138 0.000 1.051 416 I HN 0.259 nan 8.210 nan 0.000 0.409 417 L N 0.176 121.436 121.223 0.061 0.000 1.989 417 L HA -0.291 4.049 4.340 0.000 0.000 0.211 417 L C 2.666 179.454 176.870 -0.136 0.000 1.071 417 L CA 1.925 56.645 54.840 -0.200 0.000 0.749 417 L CB -0.416 41.227 42.059 -0.694 0.000 0.890 417 L HN 0.197 nan 8.230 nan 0.000 0.431 418 F N 0.642 120.466 119.950 -0.209 0.000 2.065 418 F HA -0.338 4.189 4.527 0.000 0.000 0.298 418 F C 2.311 177.987 175.800 -0.207 0.000 1.112 418 F CA 2.092 60.003 58.000 -0.148 0.000 1.212 418 F CB -0.139 38.722 39.000 -0.232 0.000 0.975 418 F HN -0.012 nan 8.300 nan 0.000 0.476 419 I N -0.840 119.843 120.570 0.188 0.000 2.226 419 I HA -0.373 3.797 4.170 0.000 0.000 0.245 419 I C 2.555 178.637 176.117 -0.059 0.000 1.100 419 I CA 1.121 62.465 61.300 0.073 0.000 1.374 419 I CB -0.729 37.348 38.000 0.130 0.000 1.057 419 I HN 0.321 nan 8.210 nan 0.000 0.413 420 C N 0.521 119.793 119.300 -0.047 0.000 2.436 420 C HA -0.135 4.325 4.460 0.000 0.000 0.277 420 C C 2.736 177.617 174.990 -0.183 0.000 1.241 420 C CA 0.719 59.701 59.018 -0.060 0.000 1.721 420 C CB -0.934 26.819 27.740 0.023 0.000 2.043 420 C HN 0.438 nan 8.230 nan 0.000 0.472 421 L N 1.314 122.347 121.223 -0.315 0.000 2.056 421 L HA -0.111 4.229 4.340 0.000 0.000 0.207 421 L C 2.713 179.172 176.870 -0.685 0.000 1.078 421 L CA 2.072 56.621 54.840 -0.484 0.000 0.749 421 L CB -0.643 41.046 42.059 -0.617 0.000 0.901 421 L HN 0.507 nan 8.230 nan 0.000 0.433 422 S N -1.174 114.019 115.700 -0.846 0.000 2.441 422 S HA 0.144 4.614 4.470 0.000 0.000 0.224 422 S C 1.659 176.045 174.600 -0.358 0.000 1.043 422 S CA 0.552 58.207 58.200 -0.909 0.000 0.948 422 S CB 0.489 62.892 63.200 -1.328 0.000 0.810 422 S HN 0.485 nan 8.310 nan 0.000 0.504 423 G N 0.541 109.200 108.800 -0.237 0.000 2.157 423 G HA2 -0.194 3.766 3.960 0.000 0.000 0.239 423 G HA3 -0.194 3.766 3.960 0.000 0.000 0.239 423 G C -0.116 174.841 174.900 0.094 0.000 0.982 423 G CA 0.393 45.456 45.100 -0.060 0.000 0.650 423 G HN 1.231 nan 8.290 nan 0.000 0.527 424 Y N -1.306 119.006 120.300 0.019 0.000 2.588 424 Y HA 0.837 5.387 4.550 0.000 0.000 0.343 424 Y C -2.900 173.146 175.900 0.243 0.000 1.065 424 Y CA -2.930 55.236 58.100 0.110 0.000 1.038 424 Y CB 1.223 39.743 38.460 0.101 0.000 1.297 424 Y HN 0.061 nan 8.280 nan 0.000 0.467 425 P HA 0.202 nan 4.420 nan 0.000 0.278 425 P C -2.358 174.832 177.300 -0.184 0.000 1.238 425 P CA -1.834 61.283 63.100 0.029 0.000 0.794 425 P CB 1.456 33.205 31.700 0.080 0.000 0.955 426 P HA 0.028 nan 4.420 nan 0.000 0.230 426 P C -0.434 176.196 177.300 -1.116 0.000 1.158 426 P CA 1.079 63.278 63.100 -1.501 0.000 0.769 426 P CB 0.046 30.358 31.700 -2.313 0.000 0.807 427 F N -0.108 119.796 119.950 -0.077 0.000 2.581 427 F HA 0.493 5.020 4.527 0.000 0.000 0.311 427 F C -0.009 175.827 175.800 0.060 0.000 1.113 427 F CA -0.592 57.424 58.000 0.028 0.000 0.935 427 F CB 2.074 41.081 39.000 0.010 0.000 1.232 427 F HN -0.247 nan 8.300 nan 0.000 0.445 428 S N 0.313 116.183 115.700 0.284 0.000 2.578 428 S HA 0.366 4.836 4.470 0.000 0.000 0.285 428 S C -0.343 174.388 174.600 0.218 0.000 1.126 428 S CA -1.015 57.293 58.200 0.180 0.000 0.878 428 S CB 1.684 64.943 63.200 0.097 0.000 1.091 428 S HN 0.512 nan 8.310 nan 0.000 0.450 429 E N 1.443 121.705 120.200 0.103 0.000 2.031 429 E HA -0.021 4.329 4.350 0.000 0.000 0.193 429 E C 0.962 177.682 176.600 0.201 0.000 0.994 429 E CA 1.855 58.326 56.400 0.119 0.000 0.800 429 E CB -0.412 29.320 29.700 0.053 0.000 0.752 429 E HN 0.756 nan 8.360 nan 0.000 0.447 430 H N -1.058 118.038 119.070 0.043 0.000 2.828 430 H HA -0.245 4.311 4.556 0.000 0.000 0.088 430 H C 0.781 176.124 175.328 0.025 0.000 0.590 430 H CA 2.195 58.262 56.048 0.032 0.000 1.697 430 H CB -0.727 29.053 29.762 0.031 0.000 1.949 430 H HN 0.126 nan 8.280 nan 0.000 0.926 431 R N -1.256 119.344 120.500 0.166 0.000 3.288 431 R HA 0.279 4.619 4.340 0.000 0.000 0.245 431 R C 1.415 177.754 176.300 0.066 0.000 1.436 431 R CA 0.185 56.339 56.100 0.089 0.000 1.036 431 R CB 0.358 30.702 30.300 0.074 0.000 1.500 431 R HN 0.143 nan 8.270 nan 0.000 0.493 432 T N 1.789 116.370 114.554 0.045 0.000 2.778 432 T HA -0.210 4.140 4.350 0.000 0.000 0.269 432 T C 0.530 175.251 174.700 0.035 0.000 1.050 432 T CA 1.362 63.482 62.100 0.033 0.000 1.137 432 T CB -0.381 68.501 68.868 0.023 0.000 0.860 432 T HN 0.517 nan 8.240 nan 0.000 0.468 433 Q N 2.845 122.669 119.800 0.039 0.000 2.597 433 Q HA 0.268 4.608 4.340 0.000 0.000 0.291 433 Q C -0.420 175.610 176.000 0.049 0.000 1.304 433 Q CA -0.400 55.425 55.803 0.036 0.000 1.015 433 Q CB -1.119 27.637 28.738 0.030 0.000 1.354 433 Q HN 0.158 nan 8.270 nan 0.000 0.477 434 V N 0.601 120.538 119.914 0.039 0.000 3.607 434 V HA -0.258 3.862 4.120 0.000 0.000 0.511 434 V C 0.443 176.568 176.094 0.052 0.000 0.682 434 V CA 0.928 63.253 62.300 0.042 0.000 2.061 434 V CB -1.226 30.626 31.823 0.048 0.000 2.480 434 V HN 0.960 nan 8.190 nan 0.000 0.511 435 S N 3.802 119.523 115.700 0.035 0.000 2.573 435 S HA 0.340 4.811 4.470 0.000 0.000 0.277 435 S C 1.043 175.664 174.600 0.036 0.000 1.346 435 S CA 0.221 58.439 58.200 0.030 0.000 1.034 435 S CB 1.048 64.253 63.200 0.008 0.000 0.879 435 S HN 1.122 nan 8.310 nan 0.000 0.528 436 L N 4.139 125.384 121.223 0.036 0.000 2.046 436 L HA -0.049 4.291 4.340 0.000 0.000 0.208 436 L C 2.259 179.101 176.870 -0.046 0.000 1.077 436 L CA 1.715 56.575 54.840 0.034 0.000 0.747 436 L CB -0.329 41.750 42.059 0.033 0.000 0.896 436 L HN 0.755 nan 8.230 nan 0.000 0.432 437 K N -0.460 119.906 120.400 -0.056 0.000 2.365 437 K HA -0.097 4.223 4.320 0.000 0.000 0.199 437 K C 1.345 177.888 176.600 -0.095 0.000 1.045 437 K CA 1.022 57.252 56.287 -0.096 0.000 0.962 437 K CB 0.010 32.466 32.500 -0.074 0.000 0.759 437 K HN 0.413 nan 8.250 nan 0.000 0.469 438 D N 0.506 120.874 120.400 -0.053 0.000 2.216 438 D HA -0.068 4.572 4.640 0.000 0.000 0.208 438 D C 1.742 178.028 176.300 -0.024 0.000 0.960 438 D CA 0.753 54.731 54.000 -0.038 0.000 0.861 438 D CB 0.109 40.902 40.800 -0.011 0.000 0.985 438 D HN 0.162 nan 8.370 nan 0.000 0.493 439 Q N 0.377 120.182 119.800 0.008 0.000 2.030 439 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 439 Q C 2.381 178.399 176.000 0.030 0.000 0.986 439 Q CA 1.066 56.929 55.803 0.099 0.000 0.843 439 Q CB -0.082 28.811 28.738 0.259 0.000 0.904 439 Q HN 0.325 nan 8.270 nan 0.000 0.420 440 I N 0.246 120.645 120.570 -0.285 0.000 2.179 440 I HA -0.288 3.882 4.170 0.000 0.000 0.242 440 I C 2.257 178.250 176.117 -0.206 0.000 1.088 440 I CA 1.420 62.426 61.300 -0.490 0.000 1.357 440 I CB -0.530 37.099 38.000 -0.619 0.000 1.051 440 I HN 0.244 nan 8.210 nan 0.000 0.409 441 T N 0.016 114.468 114.554 -0.171 0.000 2.746 441 T HA -0.163 4.187 4.350 0.000 0.000 0.267 441 T C 2.010 176.676 174.700 -0.056 0.000 1.039 441 T CA 1.723 63.745 62.100 -0.130 0.000 1.142 441 T CB -0.486 68.316 68.868 -0.110 0.000 0.866 441 T HN 0.527 nan 8.240 nan 0.000 0.444 442 S N 0.744 116.438 115.700 -0.011 0.000 2.453 442 S HA 0.254 4.724 4.470 0.000 0.000 0.231 442 S C 2.100 176.741 174.600 0.069 0.000 1.005 442 S CA 0.832 59.045 58.200 0.021 0.000 0.949 442 S CB -0.612 62.602 63.200 0.024 0.000 0.774 442 S HN 0.848 nan 8.310 nan 0.000 0.510 443 G N 1.256 110.139 108.800 0.138 0.000 2.176 443 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 443 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 443 G C 0.014 175.100 174.900 0.310 0.000 0.979 443 G CA 0.135 45.402 45.100 0.278 0.000 0.641 443 G HN 0.513 nan 8.290 nan 0.000 0.530 444 K N 1.432 121.941 120.400 0.182 0.000 2.166 444 K HA 0.293 4.613 4.320 0.000 0.000 0.273 444 K C 0.553 177.220 176.600 0.112 0.000 1.095 444 K CA -0.133 56.167 56.287 0.021 0.000 0.985 444 K CB -0.205 32.289 32.500 -0.010 0.000 1.172 444 K HN 0.650 nan 8.250 nan 0.000 0.401 445 Y N -0.262 120.084 120.300 0.077 0.000 2.300 445 Y HA 0.197 4.747 4.550 0.000 0.000 0.328 445 Y C 0.379 176.229 175.900 -0.083 0.000 1.270 445 Y CA -1.517 56.439 58.100 -0.241 0.000 1.352 445 Y CB 0.245 38.404 38.460 -0.502 0.000 1.286 445 Y HN 0.320 nan 8.280 nan 0.000 0.536 446 N N 1.732 120.473 118.700 0.068 0.000 2.431 446 N HA 0.080 4.820 4.740 0.000 0.000 0.265 446 N C -1.928 173.949 175.510 0.611 0.000 1.184 446 N CA -0.125 53.087 53.050 0.269 0.000 0.943 446 N CB -0.224 38.436 38.487 0.288 0.000 1.080 446 N HN 0.640 nan 8.380 nan 0.000 0.477 447 F N 5.729 125.840 119.950 0.268 0.000 2.430 447 F HA 0.487 5.014 4.527 0.000 0.000 0.362 447 F C -0.765 175.179 175.800 0.241 0.000 1.103 447 F CA -0.973 57.202 58.000 0.291 0.000 1.045 447 F CB 0.462 39.488 39.000 0.043 0.000 1.276 447 F HN 0.360 nan 8.300 nan 0.000 0.444 448 I N 9.356 129.917 120.570 -0.015 0.000 2.281 448 I HA 0.240 4.410 4.170 0.000 0.000 0.293 448 I C -1.474 174.482 176.117 -0.269 0.000 1.085 448 I CA -1.758 59.462 61.300 -0.133 0.000 1.257 448 I CB 0.928 38.803 38.000 -0.208 0.000 1.430 448 I HN 0.430 nan 8.210 nan 0.000 0.489 449 P HA -0.190 nan 4.420 nan 0.000 0.216 449 P C 0.995 178.253 177.300 -0.070 0.000 1.150 449 P CA 1.452 64.449 63.100 -0.171 0.000 0.837 449 P CB 0.171 31.915 31.700 0.073 0.000 0.786 450 E N -0.347 119.812 120.200 -0.068 0.000 2.153 450 E HA -0.096 4.254 4.350 0.000 0.000 0.194 450 E C 1.989 178.533 176.600 -0.092 0.000 0.988 450 E CA 0.903 57.266 56.400 -0.062 0.000 0.811 450 E CB -0.908 28.751 29.700 -0.067 0.000 0.746 450 E HN 0.086 nan 8.360 nan 0.000 0.466 451 V N 0.264 120.098 119.914 -0.132 0.000 2.302 451 V HA -0.166 3.954 4.120 0.000 0.000 0.243 451 V C 1.662 177.569 176.094 -0.312 0.000 1.036 451 V CA 1.585 63.749 62.300 -0.225 0.000 1.020 451 V CB -0.590 31.094 31.823 -0.231 0.000 0.657 451 V HN 0.361 nan 8.190 nan 0.000 0.453 452 W N 0.187 121.334 121.300 -0.256 0.000 2.721 452 W HA 0.143 4.803 4.660 0.000 0.000 0.245 452 W C 2.378 178.817 176.519 -0.132 0.000 1.276 452 W CA 0.748 57.946 57.345 -0.246 0.000 1.342 452 W CB -0.520 28.714 29.460 -0.377 0.000 1.135 452 W HN 0.202 nan 8.180 nan 0.000 0.654 453 A N 1.098 123.945 122.820 0.044 0.000 1.972 453 A HA -0.202 4.118 4.320 0.000 0.000 0.219 453 A C 1.543 179.133 177.584 0.009 0.000 1.169 453 A CA 1.665 53.724 52.037 0.038 0.000 0.635 453 A CB -0.655 18.351 19.000 0.008 0.000 0.810 453 A HN 0.509 nan 8.150 nan 0.000 0.446 454 E N -0.330 119.844 120.200 -0.044 0.000 2.723 454 E HA 0.448 4.798 4.350 0.000 0.000 0.219 454 E C -1.071 175.480 176.600 -0.083 0.000 1.060 454 E CA -0.331 56.037 56.400 -0.054 0.000 1.291 454 E CB 0.240 29.900 29.700 -0.066 0.000 1.265 454 E HN 0.100 nan 8.360 nan 0.000 0.438 455 V N 1.610 121.493 119.914 -0.050 0.000 2.577 455 V HA 0.203 4.323 4.120 0.000 0.000 0.303 455 V C 0.330 176.446 176.094 0.037 0.000 1.042 455 V CA -0.929 61.339 62.300 -0.053 0.000 0.872 455 V CB 1.779 33.506 31.823 -0.161 0.000 0.998 455 V HN 0.521 nan 8.190 nan 0.000 0.423 456 S N 2.904 118.628 115.700 0.040 0.000 2.559 456 S HA 0.040 4.510 4.470 0.000 0.000 0.282 456 S C 0.973 175.597 174.600 0.041 0.000 1.336 456 S CA 0.369 58.610 58.200 0.069 0.000 1.037 456 S CB 0.522 63.809 63.200 0.145 0.000 0.853 456 S HN 0.780 nan 8.310 nan 0.000 0.523 457 E N 2.050 122.283 120.200 0.056 0.000 2.085 457 E HA -0.195 4.155 4.350 0.000 0.000 0.194 457 E C 2.118 178.725 176.600 0.011 0.000 0.994 457 E CA 1.661 58.083 56.400 0.037 0.000 0.801 457 E CB -0.156 29.570 29.700 0.045 0.000 0.743 457 E HN 0.798 nan 8.360 nan 0.000 0.453 458 K N 0.751 121.190 120.400 0.064 0.000 2.097 458 K HA -0.052 4.268 4.320 0.000 0.000 0.206 458 K C 2.306 178.835 176.600 -0.117 0.000 1.049 458 K CA 1.172 57.547 56.287 0.147 0.000 0.933 458 K CB -0.291 32.403 32.500 0.323 0.000 0.717 458 K HN 0.040 nan 8.250 nan 0.000 0.442 459 A N 2.755 125.259 122.820 -0.528 0.000 1.865 459 A HA -0.134 4.186 4.320 0.000 0.000 0.217 459 A C 2.260 179.466 177.584 -0.631 0.000 1.191 459 A CA 1.241 52.568 52.037 -1.183 0.000 0.623 459 A CB -0.789 17.575 19.000 -1.059 0.000 0.826 459 A HN 0.300 nan 8.150 nan 0.000 0.444 460 L N -0.590 120.461 121.223 -0.287 0.000 2.083 460 L HA -0.219 4.121 4.340 0.000 0.000 0.209 460 L C 2.258 178.933 176.870 -0.326 0.000 1.083 460 L CA 2.429 57.106 54.840 -0.272 0.000 0.752 460 L CB -0.403 41.573 42.059 -0.139 0.000 0.899 460 L HN 0.574 nan 8.230 nan 0.000 0.433 461 D N -0.438 119.826 120.400 -0.227 0.000 2.144 461 D HA -0.219 4.421 4.640 0.000 0.000 0.200 461 D C 2.329 178.425 176.300 -0.341 0.000 0.978 461 D CA 0.848 54.748 54.000 -0.168 0.000 0.833 461 D CB 0.025 40.847 40.800 0.037 0.000 0.961 461 D HN 0.276 nan 8.370 nan 0.000 0.470 462 L N -0.023 120.843 121.223 -0.595 0.000 1.994 462 L HA -0.168 4.172 4.340 0.000 0.000 0.208 462 L C 2.304 178.823 176.870 -0.585 0.000 1.071 462 L CA 1.143 55.446 54.840 -0.896 0.000 0.745 462 L CB -0.398 41.124 42.059 -0.894 0.000 0.892 462 L HN 0.057 nan 8.230 nan 0.000 0.431 463 V N 0.177 119.773 119.914 -0.529 0.000 2.282 463 V HA -0.372 3.748 4.120 0.000 0.000 0.249 463 V C 2.579 178.441 176.094 -0.386 0.000 1.057 463 V CA 1.998 64.040 62.300 -0.429 0.000 1.032 463 V CB -0.702 30.872 31.823 -0.416 0.000 0.645 463 V HN 0.450 nan 8.190 nan 0.000 0.447 464 K N 0.033 120.202 120.400 -0.384 0.000 2.020 464 K HA -0.218 4.102 4.320 0.000 0.000 0.212 464 K C 2.203 178.682 176.600 -0.202 0.000 1.050 464 K CA 1.724 57.851 56.287 -0.267 0.000 0.929 464 K CB -0.263 32.118 32.500 -0.199 0.000 0.714 464 K HN 0.427 nan 8.250 nan 0.000 0.443 465 K N 0.335 120.544 120.400 -0.319 0.000 2.365 465 K HA -0.090 4.230 4.320 0.000 0.000 0.199 465 K C 1.747 178.213 176.600 -0.225 0.000 1.045 465 K CA 0.444 56.506 56.287 -0.376 0.000 0.962 465 K CB 0.080 32.022 32.500 -0.929 0.000 0.759 465 K HN 0.014 nan 8.250 nan 0.000 0.469 466 L N 0.202 121.310 121.223 -0.192 0.000 2.416 466 L HA 0.081 4.421 4.340 0.000 0.000 0.216 466 L C 1.133 178.035 176.870 0.053 0.000 1.098 466 L CA 1.129 55.963 54.840 -0.009 0.000 0.840 466 L CB 0.227 42.259 42.059 -0.045 0.000 0.981 466 L HN 0.046 nan 8.230 nan 0.000 0.462 467 L N -0.263 120.950 121.223 -0.017 0.000 2.912 467 L HA 0.224 4.564 4.340 0.000 0.000 0.240 467 L C -0.228 176.879 176.870 0.395 0.000 1.262 467 L CA -0.504 54.375 54.840 0.066 0.000 1.058 467 L CB 0.307 42.224 42.059 -0.236 0.000 1.383 467 L HN -0.190 nan 8.230 nan 0.000 0.512 468 V N 0.117 120.224 119.914 0.321 0.000 2.572 468 V HA -0.030 4.090 4.120 0.000 0.000 0.291 468 V C 1.630 177.889 176.094 0.276 0.000 1.039 468 V CA -0.044 62.415 62.300 0.265 0.000 1.055 468 V CB 1.659 33.596 31.823 0.190 0.000 0.969 468 V HN 0.141 nan 8.190 nan 0.000 0.482 469 V N 2.655 122.679 119.914 0.183 0.000 2.295 469 V HA -0.155 3.965 4.120 0.000 0.000 0.246 469 V C 1.115 177.209 176.094 0.001 0.000 1.049 469 V CA 1.737 64.066 62.300 0.048 0.000 1.024 469 V CB -0.503 31.339 31.823 0.032 0.000 0.648 469 V HN 1.050 nan 8.190 nan 0.000 0.447 470 D N 1.058 121.483 120.400 0.041 0.000 2.339 470 D HA 0.102 4.742 4.640 0.000 0.000 0.256 470 D C -1.221 175.112 176.300 0.054 0.000 1.214 470 D CA -1.736 52.282 54.000 0.030 0.000 0.877 470 D CB 1.411 42.234 40.800 0.038 0.000 1.111 470 D HN 0.115 nan 8.370 nan 0.000 0.478 471 P HA -0.138 nan 4.420 nan 0.000 0.219 471 P C 1.090 178.431 177.300 0.069 0.000 1.150 471 P CA 0.835 63.968 63.100 0.055 0.000 0.814 471 P CB 0.313 32.023 31.700 0.017 0.000 0.787 472 K N 0.278 120.708 120.400 0.050 0.000 2.147 472 K HA -0.022 4.298 4.320 0.000 0.000 0.205 472 K C 2.032 178.674 176.600 0.071 0.000 1.049 472 K CA 1.432 57.748 56.287 0.049 0.000 0.936 472 K CB -0.629 31.890 32.500 0.033 0.000 0.722 472 K HN 0.009 nan 8.250 nan 0.000 0.446 473 A N -0.006 122.867 122.820 0.088 0.000 2.147 473 A HA 0.096 4.417 4.320 0.000 0.000 0.211 473 A C 0.795 178.486 177.584 0.180 0.000 1.160 473 A CA -0.148 51.960 52.037 0.118 0.000 0.781 473 A CB -0.133 18.928 19.000 0.102 0.000 0.842 473 A HN 0.176 nan 8.150 nan 0.000 0.475 474 R N -0.439 120.172 120.500 0.186 0.000 2.623 474 R HA 0.189 4.529 4.340 0.000 0.000 0.271 474 R C -0.896 175.596 176.300 0.321 0.000 1.043 474 R CA -0.360 55.892 56.100 0.255 0.000 1.083 474 R CB 0.032 30.480 30.300 0.247 0.000 0.974 474 R HN 0.196 nan 8.270 nan 0.000 0.436 475 F N 1.872 121.894 119.950 0.118 0.000 2.595 475 F HA -0.034 4.493 4.527 0.000 0.000 0.359 475 F C 1.046 176.921 175.800 0.125 0.000 1.147 475 F CA 0.598 58.668 58.000 0.117 0.000 1.341 475 F CB 0.626 39.696 39.000 0.117 0.000 1.104 475 F HN 0.549 nan 8.300 nan 0.000 0.603 476 T N -1.340 113.265 114.554 0.086 0.000 2.912 476 T HA 0.286 4.636 4.350 0.000 0.000 0.280 476 T C 1.281 176.055 174.700 0.124 0.000 0.989 476 T CA -0.036 62.126 62.100 0.103 0.000 0.995 476 T CB 1.094 69.983 68.868 0.035 0.000 1.077 476 T HN 0.635 nan 8.240 nan 0.000 0.531 477 T N -0.282 114.355 114.554 0.138 0.000 2.720 477 T HA -0.183 4.167 4.350 0.000 0.000 0.268 477 T C 1.666 176.403 174.700 0.062 0.000 1.037 477 T CA 1.441 63.597 62.100 0.093 0.000 1.144 477 T CB -0.599 68.295 68.868 0.044 0.000 0.864 477 T HN 0.786 nan 8.240 nan 0.000 0.444 478 E N 2.124 122.348 120.200 0.040 0.000 2.051 478 E HA -0.192 4.158 4.350 0.000 0.000 0.192 478 E C 2.134 178.734 176.600 0.000 0.000 0.991 478 E CA 1.384 57.795 56.400 0.018 0.000 0.799 478 E CB -0.568 29.135 29.700 0.005 0.000 0.748 478 E HN 0.674 nan 8.360 nan 0.000 0.449 479 E N 1.247 121.386 120.200 -0.100 0.000 2.085 479 E HA -0.149 4.202 4.350 0.000 0.000 0.194 479 E C 2.141 178.741 176.600 0.001 0.000 0.994 479 E CA 1.239 57.453 56.400 -0.309 0.000 0.801 479 E CB -0.204 28.938 29.700 -0.929 0.000 0.743 479 E HN 0.351 nan 8.360 nan 0.000 0.453 480 A N 0.960 123.940 122.820 0.267 0.000 1.933 480 A HA -0.156 4.164 4.320 0.000 0.000 0.218 480 A C 2.141 179.966 177.584 0.403 0.000 1.175 480 A CA 1.075 53.432 52.037 0.533 0.000 0.628 480 A CB -0.549 18.716 19.000 0.442 0.000 0.814 480 A HN 0.151 nan 8.150 nan 0.000 0.444 481 L N -1.138 120.228 121.223 0.238 0.000 2.291 481 L HA -0.079 4.261 4.340 0.000 0.000 0.214 481 L C 2.516 179.520 176.870 0.223 0.000 1.120 481 L CA 0.764 55.725 54.840 0.202 0.000 0.799 481 L CB -0.234 41.878 42.059 0.088 0.000 0.925 481 L HN 0.328 nan 8.230 nan 0.000 0.446 482 R N -1.777 118.851 120.500 0.213 0.000 2.276 482 R HA 0.010 4.350 4.340 0.000 0.000 0.196 482 R C 0.718 177.169 176.300 0.252 0.000 0.961 482 R CA -0.115 56.095 56.100 0.184 0.000 1.024 482 R CB -0.173 30.194 30.300 0.112 0.000 0.940 482 R HN 0.291 nan 8.270 nan 0.000 0.480 483 H N 2.202 121.447 119.070 0.293 0.000 2.886 483 H HA 0.018 4.574 4.556 0.000 0.000 0.329 483 H C -1.687 173.795 175.328 0.257 0.000 1.044 483 H CA -1.426 54.819 56.048 0.328 0.000 1.456 483 H CB 1.499 31.501 29.762 0.400 0.000 1.464 483 H HN -0.186 nan 8.280 nan 0.000 0.573 484 P HA -0.240 nan 4.420 nan 0.000 0.220 484 P C 1.369 178.785 177.300 0.194 0.000 1.155 484 P CA 1.592 64.665 63.100 -0.045 0.000 0.880 484 P CB -0.227 31.361 31.700 -0.187 0.000 0.790 485 W N -0.005 121.443 121.300 0.247 0.000 2.338 485 W HA -0.125 4.535 4.660 0.000 0.000 0.304 485 W C 1.726 178.351 176.519 0.177 0.000 1.212 485 W CA 1.399 58.888 57.345 0.241 0.000 1.264 485 W CB -0.984 28.650 29.460 0.290 0.000 1.142 485 W HN -0.170 nan 8.180 nan 0.000 0.512 486 L N 0.609 121.984 121.223 0.255 0.000 2.591 486 L HA 0.056 4.396 4.340 0.000 0.000 0.228 486 L C 0.879 177.769 176.870 0.034 0.000 1.133 486 L CA 0.363 55.246 54.840 0.071 0.000 0.880 486 L CB -0.635 41.593 42.059 0.282 0.000 1.033 486 L HN -0.288 nan 8.230 nan 0.000 0.450 487 Q N 1.176 121.008 119.800 0.053 0.000 3.004 487 Q HA 0.097 4.437 4.340 0.000 0.000 0.256 487 Q C -0.624 175.351 176.000 -0.042 0.000 1.387 487 Q CA 0.337 56.153 55.803 0.021 0.000 0.962 487 Q CB -0.467 28.295 28.738 0.041 0.000 1.676 487 Q HN 0.035 nan 8.270 nan 0.000 0.568 488 D N 0.749 121.089 120.400 -0.100 0.000 2.381 488 D HA 0.064 4.704 4.640 0.000 0.000 0.245 488 D C -0.042 176.165 176.300 -0.156 0.000 1.297 488 D CA -0.059 53.856 54.000 -0.142 0.000 0.931 488 D CB 0.680 41.344 40.800 -0.226 0.000 1.334 488 D HN 0.287 nan 8.370 nan 0.000 0.535 489 E N 0.949 121.090 120.200 -0.099 0.000 2.338 489 E HA -0.132 4.218 4.350 0.000 0.000 0.197 489 E C 0.749 177.296 176.600 -0.088 0.000 1.007 489 E CA 0.309 56.657 56.400 -0.087 0.000 0.849 489 E CB 0.613 30.287 29.700 -0.044 0.000 0.774 489 E HN 0.380 nan 8.360 nan 0.000 0.506 490 D N 1.433 121.778 120.400 -0.091 0.000 2.097 490 D HA -0.153 4.487 4.640 0.000 0.000 0.195 490 D C 2.129 178.372 176.300 -0.093 0.000 0.989 490 D CA 1.424 55.376 54.000 -0.079 0.000 0.827 490 D CB 0.024 40.779 40.800 -0.076 0.000 0.966 490 D HN 0.267 nan 8.370 nan 0.000 0.456 491 M N -0.489 119.025 119.600 -0.143 0.000 2.288 491 M HA 0.065 4.545 4.480 0.000 0.000 0.266 491 M C 1.829 178.032 176.300 -0.161 0.000 1.072 491 M CA 1.287 56.493 55.300 -0.156 0.000 1.132 491 M CB -0.081 32.383 32.600 -0.227 0.000 1.386 491 M HN -0.283 nan 8.290 nan 0.000 0.432 492 K N 0.397 120.658 120.400 -0.232 0.000 2.097 492 K HA -0.055 4.265 4.320 0.000 0.000 0.206 492 K C 2.361 178.962 176.600 0.001 0.000 1.049 492 K CA 1.384 57.543 56.287 -0.213 0.000 0.933 492 K CB -0.174 32.185 32.500 -0.235 0.000 0.717 492 K HN 0.413 nan 8.250 nan 0.000 0.442 493 R N 0.995 121.480 120.500 -0.025 0.000 2.092 493 R HA -0.079 4.261 4.340 0.000 0.000 0.231 493 R C 2.045 178.348 176.300 0.005 0.000 1.119 493 R CA 1.330 57.426 56.100 -0.006 0.000 0.970 493 R CB 0.073 30.360 30.300 -0.021 0.000 0.864 493 R HN 0.056 nan 8.270 nan 0.000 0.440 494 K N -0.434 119.971 120.400 0.008 0.000 2.063 494 K HA -0.199 4.121 4.320 0.000 0.000 0.208 494 K C 1.854 178.505 176.600 0.084 0.000 1.048 494 K CA 1.612 57.916 56.287 0.028 0.000 0.928 494 K CB -0.233 32.277 32.500 0.017 0.000 0.713 494 K HN 0.092 nan 8.250 nan 0.000 0.442 495 F N 2.240 122.169 119.950 -0.035 0.000 2.113 495 F HA -0.213 4.314 4.527 0.000 0.000 0.297 495 F C 2.235 178.051 175.800 0.026 0.000 1.103 495 F CA 1.416 59.428 58.000 0.019 0.000 1.248 495 F CB -0.269 38.755 39.000 0.040 0.000 0.999 495 F HN -0.005 nan 8.300 nan 0.000 0.475 496 Q N 0.593 120.282 119.800 -0.185 0.000 2.077 496 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 496 Q C 1.976 177.854 176.000 -0.203 0.000 0.989 496 Q CA 1.898 57.544 55.803 -0.261 0.000 0.853 496 Q CB -0.997 27.688 28.738 -0.088 0.000 0.907 496 Q HN 0.457 nan 8.270 nan 0.000 0.418 497 D N 0.412 120.746 120.400 -0.109 0.000 2.133 497 D HA -0.129 4.511 4.640 0.000 0.000 0.195 497 D C 2.075 178.322 176.300 -0.087 0.000 0.997 497 D CA 0.838 54.793 54.000 -0.075 0.000 0.840 497 D CB -0.189 40.590 40.800 -0.035 0.000 0.947 497 D HN 0.205 nan 8.370 nan 0.000 0.452 498 L N 0.082 121.247 121.223 -0.097 0.000 2.201 498 L HA -0.072 4.268 4.340 0.000 0.000 0.212 498 L C 2.410 179.201 176.870 -0.131 0.000 1.105 498 L CA 0.298 55.095 54.840 -0.072 0.000 0.775 498 L CB -0.168 41.895 42.059 0.006 0.000 0.913 498 L HN 0.061 nan 8.230 nan 0.000 0.440 499 L N -1.079 119.989 121.223 -0.258 0.000 2.201 499 L HA -0.106 4.234 4.340 0.000 0.000 0.212 499 L C 1.200 177.981 176.870 -0.148 0.000 1.105 499 L CA 0.458 55.146 54.840 -0.253 0.000 0.775 499 L CB -0.336 41.493 42.059 -0.382 0.000 0.913 499 L HN 0.095 nan 8.230 nan 0.000 0.440 500 S N 0.898 116.525 115.700 -0.121 0.000 4.139 500 S HA 0.421 4.891 4.470 0.000 0.000 0.215 500 S C 0.314 174.881 174.600 -0.055 0.000 1.390 500 S CA 0.270 58.423 58.200 -0.077 0.000 0.885 500 S CB -0.518 62.643 63.200 -0.066 0.000 1.560 500 S HN 0.494 nan 8.310 nan 0.000 0.449 501 E N 0.000 120.170 120.200 -0.050 0.000 2.725 501 E HA 0.000 4.350 4.350 0.000 0.000 0.291 501 E CA 0.000 56.381 56.400 -0.031 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