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 1fbl_1_A DATA FIRST_RESID 100 DATA SEQUENCE FVLTPGNPRW ENTHLTYRIE NYTPDLSRED VDRAIEKAFQ LWSNVSPLTF DATA SEQUENCE TKVSEGQADI MISFVRGDHR DNSPFDGPGG NLAHAFQPGP GIGGDAHFDE DATA SEQUENCE DERWTKNFRD YNLYRVAAHE LGHSLGLSHS TDIGALMYPN YIYTGDVQLS DATA SEQUENCE QDDIDGIQAI YGPSENPVQP SGPQTPQVcD SKLTFDAITT LRGELMFFKD DATA SEQUENCE RFYMRTNSFY PEVELNFISV FWPQVPNGLQ AAYEIADRDE VRFFKGNKYW DATA SEQUENCE AVRGQDVLYG YPKDIHRSFG FPSTVKNIDA AVFEEDTGKT YFFVAHECWR DATA SEQUENCE YDEYKQSMDT GYPKMIAEEF PGIGNKVDAV FQKDGFLYFF HGTRQYQFDF DATA SEQUENCE KTKRILTLQK ANSWFNc 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 100 F HA 0.000 nan 4.527 nan 0.000 0.279 100 F C 0.000 175.820 175.800 0.034 0.000 0.967 100 F CA 0.000 58.030 58.000 0.050 0.000 1.383 100 F CB 0.000 39.031 39.000 0.051 0.000 1.145 101 V N 2.615 122.656 119.914 0.212 0.000 2.733 101 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 101 V C -0.572 175.613 176.094 0.151 0.000 1.084 101 V CA -0.791 61.560 62.300 0.085 0.000 0.905 101 V CB 1.790 33.634 31.823 0.034 0.000 1.010 101 V HN 0.853 nan 8.190 nan 0.000 0.424 102 L N 2.469 123.769 121.223 0.127 0.000 2.357 102 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 102 L C 0.643 177.523 176.870 0.017 0.000 1.080 102 L CA -0.365 54.525 54.840 0.082 0.000 0.803 102 L CB 1.295 43.403 42.059 0.082 0.000 1.174 102 L HN 0.560 nan 8.230 nan 0.000 0.443 103 T N 3.302 117.850 114.554 -0.009 0.000 2.888 103 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 103 T C -2.242 172.432 174.700 -0.044 0.000 1.001 103 T CA -0.727 61.352 62.100 -0.035 0.000 1.147 103 T CB 0.270 69.108 68.868 -0.051 0.000 0.931 103 T HN 0.407 nan 8.240 nan 0.000 0.541 104 P HA 0.097 nan 4.420 nan 0.000 0.264 104 P C 0.977 178.245 177.300 -0.053 0.000 1.183 104 P CA 0.542 63.615 63.100 -0.046 0.000 0.763 104 P CB 0.299 31.971 31.700 -0.046 0.000 0.807 105 G N 2.946 111.716 108.800 -0.049 0.000 2.199 105 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 105 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 105 G C 0.387 175.249 174.900 -0.062 0.000 0.982 105 G CA 0.018 45.086 45.100 -0.053 0.000 0.632 105 G HN 0.633 nan 8.290 nan 0.000 0.529 106 N N -0.273 118.389 118.700 -0.063 0.000 2.667 106 N HA -0.128 4.612 4.740 -0.000 0.000 0.263 106 N C -2.562 172.887 175.510 -0.102 0.000 1.038 106 N CA 1.427 54.431 53.050 -0.077 0.000 0.749 106 N CB -0.772 37.672 38.487 -0.071 0.000 0.892 106 N HN 0.468 nan 8.380 nan 0.000 0.546 107 P HA 0.115 nan 4.420 nan 0.000 0.276 107 P C 0.091 177.290 177.300 -0.168 0.000 1.253 107 P CA 0.279 63.283 63.100 -0.159 0.000 0.766 107 P CB 0.638 32.234 31.700 -0.173 0.000 0.845 108 R N 2.055 122.456 120.500 -0.166 0.000 2.725 108 R HA 0.452 4.792 4.340 -0.000 0.000 0.277 108 R C -1.398 174.900 176.300 -0.004 0.000 0.987 108 R CA -1.016 55.045 56.100 -0.065 0.000 0.901 108 R CB 0.954 31.145 30.300 -0.182 0.000 1.207 108 R HN 0.238 nan 8.270 nan 0.000 0.463 109 W N 2.746 124.217 121.300 0.285 0.000 2.368 109 W HA 0.125 4.785 4.660 0.000 0.000 0.316 109 W C 1.063 177.691 176.519 0.183 0.000 1.375 109 W CA -0.251 57.207 57.345 0.187 0.000 1.261 109 W CB 0.893 30.433 29.460 0.134 0.000 1.298 109 W HN 0.640 nan 8.180 nan 0.000 0.539 110 E N 1.970 122.375 120.200 0.342 0.000 2.204 110 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 110 E C 0.158 176.885 176.600 0.212 0.000 0.990 110 E CA 0.977 57.510 56.400 0.223 0.000 0.821 110 E CB -0.254 29.535 29.700 0.149 0.000 0.750 110 E HN 0.641 nan 8.360 nan 0.000 0.477 111 N N -0.138 118.701 118.700 0.231 0.000 2.370 111 N HA 0.186 4.926 4.740 -0.000 0.000 0.303 111 N C 0.558 176.142 175.510 0.123 0.000 1.103 111 N CA -0.045 53.095 53.050 0.150 0.000 0.848 111 N CB 1.436 39.987 38.487 0.108 0.000 1.235 111 N HN -0.204 nan 8.380 nan 0.000 0.496 112 T N -3.161 111.429 114.554 0.060 0.000 3.100 112 T HA -0.069 4.281 4.350 -0.000 0.000 0.253 112 T C 0.316 174.916 174.700 -0.167 0.000 1.118 112 T CA 0.562 62.628 62.100 -0.056 0.000 1.058 112 T CB -0.497 68.350 68.868 -0.035 0.000 0.953 112 T HN 0.696 nan 8.240 nan 0.000 0.515 113 H N 0.453 119.407 119.070 -0.194 0.000 2.488 113 H HA 0.668 5.224 4.556 -0.000 0.000 0.322 113 H C -0.933 174.250 175.328 -0.242 0.000 1.078 113 H CA -0.958 54.936 56.048 -0.256 0.000 1.260 113 H CB 0.464 30.129 29.762 -0.163 0.000 1.425 113 H HN 0.172 nan 8.280 nan 0.000 0.471 114 L N 3.656 124.462 121.223 -0.696 0.000 2.333 114 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 114 L C 0.236 176.853 176.870 -0.421 0.000 1.014 114 L CA -1.048 53.512 54.840 -0.467 0.000 0.820 114 L CB 2.375 44.209 42.059 -0.375 0.000 1.352 114 L HN 0.746 nan 8.230 nan 0.000 0.421 115 T N -1.847 112.553 114.554 -0.256 0.000 2.912 115 T HA 0.710 5.059 4.350 -0.000 0.000 0.280 115 T C -0.842 173.831 174.700 -0.044 0.000 0.989 115 T CA -0.499 61.500 62.100 -0.168 0.000 0.995 115 T CB 1.583 70.378 68.868 -0.122 0.000 1.077 115 T HN 0.599 nan 8.240 nan 0.000 0.531 116 Y N -1.539 118.653 120.300 -0.179 0.000 2.641 116 Y HA 0.756 5.306 4.550 0.000 0.000 0.333 116 Y C -1.154 174.703 175.900 -0.072 0.000 1.174 116 Y CA -1.486 56.537 58.100 -0.128 0.000 1.057 116 Y CB 1.466 39.777 38.460 -0.248 0.000 1.322 116 Y HN 1.053 nan 8.280 nan 0.000 0.457 117 R N 3.360 123.977 120.500 0.196 0.000 2.535 117 R HA 0.577 4.917 4.340 -0.000 0.000 0.274 117 R C -2.052 174.343 176.300 0.158 0.000 1.090 117 R CA -0.752 55.385 56.100 0.062 0.000 0.930 117 R CB 1.563 31.873 30.300 0.017 0.000 1.223 117 R HN 0.922 nan 8.270 nan 0.000 0.441 118 I N 5.033 125.662 120.570 0.098 0.000 2.241 118 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 118 I C 1.102 177.207 176.117 -0.020 0.000 1.145 118 I CA -0.195 61.104 61.300 -0.002 0.000 1.261 118 I CB 1.142 39.009 38.000 -0.222 0.000 1.475 118 I HN 0.719 nan 8.210 nan 0.000 0.533 119 E N 3.780 124.006 120.200 0.043 0.000 2.130 119 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 119 E C 0.333 176.986 176.600 0.090 0.000 0.998 119 E CA 1.106 57.546 56.400 0.067 0.000 0.806 119 E CB 0.025 29.763 29.700 0.063 0.000 0.738 119 E HN 0.751 nan 8.360 nan 0.000 0.459 120 N N -1.192 117.553 118.700 0.075 0.000 2.405 120 N HA 0.082 4.822 4.740 -0.000 0.000 0.274 120 N C -1.692 173.872 175.510 0.089 0.000 1.170 120 N CA -0.545 52.592 53.050 0.145 0.000 0.848 120 N CB 0.435 39.017 38.487 0.158 0.000 1.629 120 N HN -0.192 nan 8.380 nan 0.000 0.481 121 Y N -0.398 119.913 120.300 0.019 0.000 2.457 121 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 121 Y C 1.073 176.770 175.900 -0.338 0.000 1.119 121 Y CA -0.550 57.450 58.100 -0.167 0.000 1.143 121 Y CB 1.857 40.252 38.460 -0.109 0.000 1.230 121 Y HN 0.561 nan 8.280 nan 0.000 0.469 122 T N 3.780 118.009 114.554 -0.541 0.000 2.780 122 T HA 0.217 4.567 4.350 -0.000 0.000 0.294 122 T C -1.907 172.694 174.700 -0.164 0.000 0.949 122 T CA -1.868 59.953 62.100 -0.465 0.000 1.074 122 T CB 0.654 69.085 68.868 -0.727 0.000 0.910 122 T HN 0.406 nan 8.240 nan 0.000 0.501 123 P HA 0.016 nan 4.420 nan 0.000 0.228 123 P C 0.743 178.025 177.300 -0.029 0.000 1.151 123 P CA 0.465 63.544 63.100 -0.036 0.000 0.770 123 P CB 0.207 31.898 31.700 -0.015 0.000 0.786 124 D N -0.666 119.723 120.400 -0.018 0.000 2.144 124 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 124 D C 0.812 177.110 176.300 -0.003 0.000 0.978 124 D CA 1.074 55.077 54.000 0.005 0.000 0.833 124 D CB -0.023 40.819 40.800 0.070 0.000 0.961 124 D HN 0.231 nan 8.370 nan 0.000 0.470 125 L N 0.100 121.312 121.223 -0.017 0.000 2.370 125 L HA 0.271 4.611 4.340 -0.000 0.000 0.266 125 L C 0.516 177.370 176.870 -0.026 0.000 1.002 125 L CA -0.972 53.860 54.840 -0.014 0.000 0.818 125 L CB 2.154 44.212 42.059 -0.003 0.000 1.325 125 L HN -0.159 nan 8.230 nan 0.000 0.418 126 S N 1.024 116.710 115.700 -0.025 0.000 2.580 126 S HA 0.131 4.601 4.470 -0.000 0.000 0.261 126 S C 1.070 175.646 174.600 -0.040 0.000 1.366 126 S CA -0.333 57.842 58.200 -0.042 0.000 0.996 126 S CB 0.687 63.865 63.200 -0.036 0.000 0.902 126 S HN 0.645 nan 8.310 nan 0.000 0.566 127 R N 0.810 121.246 120.500 -0.108 0.000 2.096 127 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 127 R C 2.409 178.696 176.300 -0.022 0.000 1.127 127 R CA 1.691 57.677 56.100 -0.190 0.000 0.968 127 R CB -0.616 29.425 30.300 -0.431 0.000 0.861 127 R HN 0.944 nan 8.270 nan 0.000 0.440 128 E N 0.861 121.043 120.200 -0.029 0.000 2.106 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 128 E C 0.967 177.585 176.600 0.031 0.000 0.984 128 E CA 1.177 57.582 56.400 0.010 0.000 0.806 128 E CB 0.142 29.837 29.700 -0.010 0.000 0.750 128 E HN 0.186 nan 8.360 nan 0.000 0.458 129 D N 0.131 120.544 120.400 0.020 0.000 2.144 129 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 129 D C 2.033 178.351 176.300 0.031 0.000 0.978 129 D CA 0.860 54.871 54.000 0.019 0.000 0.833 129 D CB 0.040 40.846 40.800 0.010 0.000 0.961 129 D HN 0.124 nan 8.370 nan 0.000 0.470 130 V N 1.494 121.448 119.914 0.067 0.000 2.626 130 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 130 V C 1.774 177.943 176.094 0.125 0.000 1.067 130 V CA 1.335 63.684 62.300 0.082 0.000 1.081 130 V CB -0.312 31.609 31.823 0.163 0.000 0.686 130 V HN 0.043 nan 8.190 nan 0.000 0.468 131 D N 0.679 121.191 120.400 0.186 0.000 2.144 131 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 131 D C 2.374 178.735 176.300 0.101 0.000 0.978 131 D CA 1.369 55.478 54.000 0.182 0.000 0.833 131 D CB -0.158 40.740 40.800 0.163 0.000 0.961 131 D HN 0.584 nan 8.370 nan 0.000 0.470 132 R N 0.736 121.259 120.500 0.038 0.000 2.127 132 R HA 0.243 4.583 4.340 -0.000 0.000 0.217 132 R C 2.183 178.411 176.300 -0.121 0.000 1.074 132 R CA 0.960 57.043 56.100 -0.027 0.000 0.991 132 R CB -0.379 29.893 30.300 -0.045 0.000 0.895 132 R HN -0.016 nan 8.270 nan 0.000 0.450 133 A N 2.399 125.157 122.820 -0.103 0.000 1.908 133 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 133 A C 2.198 179.709 177.584 -0.121 0.000 1.181 133 A CA 1.383 53.333 52.037 -0.145 0.000 0.627 133 A CB -0.359 18.613 19.000 -0.046 0.000 0.818 133 A HN 0.237 nan 8.150 nan 0.000 0.445 134 I N -0.410 120.128 120.570 -0.053 0.000 2.110 134 I HA -0.169 4.001 4.170 -0.000 0.000 0.236 134 I C 2.472 178.634 176.117 0.075 0.000 1.068 134 I CA 1.908 63.203 61.300 -0.009 0.000 1.333 134 I CB -1.617 36.429 38.000 0.078 0.000 1.054 134 I HN 0.408 nan 8.210 nan 0.000 0.402 135 E N 1.643 121.929 120.200 0.142 0.000 2.118 135 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 135 E C 2.099 178.747 176.600 0.080 0.000 0.992 135 E CA 1.602 58.109 56.400 0.179 0.000 0.804 135 E CB -0.145 29.655 29.700 0.167 0.000 0.741 135 E HN 0.346 nan 8.360 nan 0.000 0.458 136 K N -0.337 120.012 120.400 -0.084 0.000 2.057 136 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 136 K C 2.166 178.754 176.600 -0.020 0.000 1.049 136 K CA 1.056 57.228 56.287 -0.192 0.000 0.931 136 K CB -0.237 31.853 32.500 -0.684 0.000 0.714 136 K HN 0.197 nan 8.250 nan 0.000 0.440 137 A N 1.102 123.931 122.820 0.016 0.000 1.883 137 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 137 A C 1.970 179.526 177.584 -0.047 0.000 1.186 137 A CA 1.456 53.550 52.037 0.095 0.000 0.624 137 A CB -0.793 18.209 19.000 0.003 0.000 0.822 137 A HN 0.189 nan 8.150 nan 0.000 0.444 138 F N -0.268 119.630 119.950 -0.086 0.000 2.134 138 F HA -0.173 4.354 4.527 0.000 0.000 0.299 138 F C 2.643 178.456 175.800 0.022 0.000 1.097 138 F CA 1.817 59.682 58.000 -0.226 0.000 1.264 138 F CB -0.592 38.072 39.000 -0.560 0.000 1.001 138 F HN 0.329 nan 8.300 nan 0.000 0.479 139 Q N 0.259 120.191 119.800 0.221 0.000 2.061 139 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 139 Q C 2.126 178.210 176.000 0.141 0.000 0.984 139 Q CA 2.107 58.026 55.803 0.193 0.000 0.846 139 Q CB -0.235 28.572 28.738 0.115 0.000 0.902 139 Q HN 0.484 nan 8.270 nan 0.000 0.421 140 L N -2.656 118.581 121.223 0.024 0.000 2.201 140 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 140 L C 1.541 178.336 176.870 -0.125 0.000 1.105 140 L CA 1.389 56.161 54.840 -0.113 0.000 0.775 140 L CB -1.191 40.715 42.059 -0.255 0.000 0.913 140 L HN 0.218 nan 8.230 nan 0.000 0.440 141 W N 0.116 121.487 121.300 0.118 0.000 2.518 141 W HA 0.054 4.714 4.660 -0.000 0.000 0.273 141 W C 2.595 179.231 176.519 0.196 0.000 1.247 141 W CA 0.632 58.061 57.345 0.140 0.000 1.288 141 W CB -0.245 29.297 29.460 0.138 0.000 1.107 141 W HN 0.067 nan 8.180 nan 0.000 0.586 142 S N 0.616 116.584 115.700 0.447 0.000 2.338 142 S HA -0.212 4.258 4.470 -0.000 0.000 0.218 142 S C 1.254 175.965 174.600 0.185 0.000 1.032 142 S CA 1.518 59.906 58.200 0.312 0.000 0.999 142 S CB -0.948 62.437 63.200 0.309 0.000 0.905 142 S HN 0.365 nan 8.310 nan 0.000 0.439 143 N N 0.977 119.766 118.700 0.147 0.000 2.389 143 N HA -0.151 4.589 4.740 -0.000 0.000 0.194 143 N C 0.996 176.557 175.510 0.085 0.000 1.008 143 N CA 1.348 54.454 53.050 0.094 0.000 0.898 143 N CB -0.169 38.356 38.487 0.064 0.000 0.957 143 N HN 0.444 nan 8.380 nan 0.000 0.447 144 V N -4.197 115.784 119.914 0.111 0.000 3.276 144 V HA 0.371 4.491 4.120 -0.000 0.000 0.319 144 V C 0.011 176.178 176.094 0.121 0.000 1.476 144 V CA -0.230 62.131 62.300 0.101 0.000 1.097 144 V CB 0.098 31.976 31.823 0.092 0.000 0.988 144 V HN 0.182 nan 8.190 nan 0.000 0.473 145 S N -0.739 115.038 115.700 0.129 0.000 2.727 145 S HA 0.711 5.181 4.470 -0.000 0.000 0.278 145 S C -3.156 171.494 174.600 0.082 0.000 1.186 145 S CA -0.608 57.669 58.200 0.128 0.000 0.836 145 S CB 1.285 64.593 63.200 0.180 0.000 1.186 145 S HN 0.025 nan 8.310 nan 0.000 0.499 146 P HA 0.433 nan 4.420 nan 0.000 0.263 146 P C -0.645 176.600 177.300 -0.093 0.000 1.448 146 P CA -0.223 62.880 63.100 0.005 0.000 0.983 146 P CB -0.178 31.543 31.700 0.035 0.000 1.481 147 L N 0.659 121.783 121.223 -0.164 0.000 2.360 147 L HA 0.284 4.624 4.340 -0.000 0.000 0.276 147 L C 0.907 177.416 176.870 -0.603 0.000 1.121 147 L CA 0.235 54.814 54.840 -0.436 0.000 0.845 147 L CB 0.416 42.230 42.059 -0.409 0.000 1.143 147 L HN 0.041 nan 8.230 nan 0.000 0.452 148 T N -0.644 113.466 114.554 -0.739 0.000 2.912 148 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 148 T C -0.681 173.421 174.700 -0.997 0.000 1.030 148 T CA -0.699 61.054 62.100 -0.578 0.000 1.020 148 T CB 1.640 70.477 68.868 -0.052 0.000 1.056 148 T HN 0.153 nan 8.240 nan 0.000 0.480 149 F N -0.172 119.658 119.950 -0.200 0.000 2.574 149 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 149 F C 0.049 175.700 175.800 -0.248 0.000 1.130 149 F CA -0.794 57.005 58.000 -0.334 0.000 0.936 149 F CB 2.648 41.444 39.000 -0.341 0.000 1.219 149 F HN 0.591 nan 8.300 nan 0.000 0.445 150 T N 2.845 117.292 114.554 -0.178 0.000 2.786 150 T HA 0.249 4.599 4.350 -0.000 0.000 0.283 150 T C -0.442 174.020 174.700 -0.396 0.000 0.992 150 T CA -0.857 61.149 62.100 -0.156 0.000 0.954 150 T CB 1.175 70.022 68.868 -0.036 0.000 0.934 150 T HN 0.477 nan 8.240 nan 0.000 0.440 151 K N 3.589 123.634 120.400 -0.592 0.000 2.322 151 K HA 0.450 4.770 4.320 -0.000 0.000 0.283 151 K C 0.042 176.371 176.600 -0.452 0.000 1.042 151 K CA -0.427 55.274 56.287 -0.976 0.000 0.958 151 K CB 0.433 32.450 32.500 -0.805 0.000 0.984 151 K HN 0.496 nan 8.250 nan 0.000 0.473 152 V N 0.401 120.091 119.914 -0.374 0.000 3.158 152 V HA 0.521 4.641 4.120 -0.000 0.000 0.315 152 V C 0.174 176.202 176.094 -0.109 0.000 1.148 152 V CA -0.166 62.027 62.300 -0.177 0.000 1.042 152 V CB 1.712 33.465 31.823 -0.118 0.000 1.101 152 V HN 0.850 nan 8.190 nan 0.000 0.448 153 S N -1.308 114.362 115.700 -0.051 0.000 2.780 153 S HA 0.513 4.983 4.470 -0.000 0.000 0.248 153 S C -0.045 174.559 174.600 0.005 0.000 1.036 153 S CA -0.213 57.983 58.200 -0.006 0.000 1.061 153 S CB -0.234 62.969 63.200 0.006 0.000 1.037 153 S HN 0.881 nan 8.310 nan 0.000 0.584 154 E N 0.121 120.317 120.200 -0.006 0.000 2.412 154 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 154 E C -0.012 176.588 176.600 -0.000 0.000 0.984 154 E CA -0.265 56.136 56.400 0.003 0.000 0.788 154 E CB 1.815 31.517 29.700 0.002 0.000 1.277 154 E HN 0.465 nan 8.360 nan 0.000 0.455 155 G N 1.424 110.228 108.800 0.008 0.000 2.806 155 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 155 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 155 G C -0.480 174.427 174.900 0.011 0.000 1.387 155 G CA -0.610 44.495 45.100 0.009 0.000 0.884 155 G HN 0.310 nan 8.290 nan 0.000 0.560 156 Q N -0.442 119.367 119.800 0.014 0.000 2.535 156 Q HA 0.685 5.025 4.340 -0.000 0.000 0.228 156 Q C 0.723 176.728 176.000 0.008 0.000 1.062 156 Q CA 0.691 56.506 55.803 0.020 0.000 0.967 156 Q CB 0.881 29.635 28.738 0.027 0.000 1.273 156 Q HN 1.940 nan 8.270 nan 0.000 0.554 157 A N 0.203 123.031 122.820 0.013 0.000 2.599 157 A HA 0.406 4.726 4.320 -0.000 0.000 0.290 157 A C -0.227 177.352 177.584 -0.008 0.000 1.101 157 A CA -0.581 51.449 52.037 -0.012 0.000 0.674 157 A CB 0.759 19.753 19.000 -0.010 0.000 1.277 157 A HN 0.568 nan 8.150 nan 0.000 0.419 158 D N -0.061 120.286 120.400 -0.089 0.000 2.117 158 D HA -0.006 4.634 4.640 -0.000 0.000 0.198 158 D C 0.314 176.610 176.300 -0.007 0.000 0.982 158 D CA 1.763 55.656 54.000 -0.179 0.000 0.828 158 D CB 0.085 40.485 40.800 -0.667 0.000 0.967 158 D HN 0.470 nan 8.370 nan 0.000 0.464 159 I N 2.094 122.697 120.570 0.055 0.000 2.428 159 I HA 0.101 4.271 4.170 -0.000 0.000 0.279 159 I C -0.256 175.991 176.117 0.215 0.000 1.040 159 I CA -0.441 60.971 61.300 0.187 0.000 1.171 159 I CB 0.988 39.138 38.000 0.249 0.000 1.312 159 I HN -0.299 nan 8.210 nan 0.000 0.470 160 M N 6.946 126.659 119.600 0.189 0.000 2.180 160 M HA 0.451 4.931 4.480 -0.000 0.000 0.358 160 M C -0.382 176.038 176.300 0.200 0.000 1.233 160 M CA -0.128 55.274 55.300 0.170 0.000 1.114 160 M CB 0.997 33.676 32.600 0.132 0.000 1.594 160 M HN 0.371 nan 8.290 nan 0.000 0.467 161 I N 2.818 123.497 120.570 0.182 0.000 2.410 161 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 161 I C -0.286 175.893 176.117 0.103 0.000 1.009 161 I CA -0.279 61.128 61.300 0.178 0.000 1.111 161 I CB 1.696 39.829 38.000 0.222 0.000 1.262 161 I HN 0.733 nan 8.210 nan 0.000 0.443 162 S N 4.851 120.584 115.700 0.055 0.000 2.548 162 S HA 0.676 5.146 4.470 -0.000 0.000 0.286 162 S C -0.891 173.680 174.600 -0.048 0.000 1.098 162 S CA -0.772 57.442 58.200 0.023 0.000 0.930 162 S CB 1.606 64.767 63.200 -0.063 0.000 1.070 162 S HN 0.248 nan 8.310 nan 0.000 0.480 163 F N 1.832 121.823 119.950 0.067 0.000 2.405 163 F HA 0.597 5.124 4.527 -0.000 0.000 0.355 163 F C 0.657 176.497 175.800 0.068 0.000 1.121 163 F CA -0.468 57.592 58.000 0.099 0.000 1.112 163 F CB 1.466 40.503 39.000 0.061 0.000 1.126 163 F HN 0.671 nan 8.300 nan 0.000 0.481 164 V N 1.551 121.575 119.914 0.184 0.000 3.119 164 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 164 V C -0.887 175.343 176.094 0.227 0.000 1.304 164 V CA -1.270 61.094 62.300 0.107 0.000 1.057 164 V CB 2.367 34.058 31.823 -0.220 0.000 1.150 164 V HN 0.800 nan 8.190 nan 0.000 0.474 165 R N -1.093 119.581 120.500 0.290 0.000 2.739 165 R HA 0.653 4.993 4.340 -0.000 0.000 0.266 165 R C 0.209 176.764 176.300 0.426 0.000 1.044 165 R CA -0.147 56.180 56.100 0.378 0.000 0.885 165 R CB 0.745 31.183 30.300 0.229 0.000 1.260 165 R HN 2.468 nan 8.270 nan 0.000 0.477 166 G N 1.591 110.632 108.800 0.401 0.000 2.566 166 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.280 166 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.280 166 G C -0.857 174.173 174.900 0.217 0.000 1.225 166 G CA 0.725 45.986 45.100 0.268 0.000 0.966 166 G HN 0.963 nan 8.290 nan 0.000 0.560 167 D N 1.246 121.687 120.400 0.068 0.000 2.325 167 D HA 0.437 5.077 4.640 -0.000 0.000 0.251 167 D C 1.284 177.554 176.300 -0.050 0.000 1.196 167 D CA 0.131 54.067 54.000 -0.106 0.000 0.866 167 D CB -0.005 40.764 40.800 -0.052 0.000 1.101 167 D HN 0.590 nan 8.370 nan 0.000 0.476 168 H N 3.469 122.565 119.070 0.044 0.000 2.662 168 H HA 0.316 4.872 4.556 -0.000 0.000 0.268 168 H C -0.159 175.197 175.328 0.047 0.000 1.152 168 H CA -0.562 55.516 56.048 0.049 0.000 1.072 168 H CB 0.029 29.825 29.762 0.056 0.000 1.660 168 H HN 0.464 nan 8.280 nan 0.000 0.584 169 R N 1.854 122.278 120.500 -0.127 0.000 3.056 169 R HA -0.107 4.233 4.340 -0.000 0.000 0.264 169 R C -1.199 175.106 176.300 0.008 0.000 1.005 169 R CA 0.874 56.950 56.100 -0.041 0.000 0.665 169 R CB -1.948 28.358 30.300 0.010 0.000 1.296 169 R HN 0.620 nan 8.270 nan 0.000 0.404 170 D N -1.254 119.135 120.400 -0.019 0.000 2.640 170 D HA 0.064 4.704 4.640 -0.000 0.000 0.282 170 D C -0.126 176.182 176.300 0.013 0.000 1.558 170 D CA -0.431 53.605 54.000 0.060 0.000 0.820 170 D CB -0.327 40.632 40.800 0.265 0.000 1.243 170 D HN 0.373 nan 8.370 nan 0.000 0.456 171 N N -0.343 118.326 118.700 -0.052 0.000 2.741 171 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 171 N C -1.165 174.292 175.510 -0.089 0.000 1.115 171 N CA 1.240 54.252 53.050 -0.064 0.000 0.724 171 N CB -1.150 37.312 38.487 -0.042 0.000 1.090 171 N HN 0.230 nan 8.380 nan 0.000 0.558 172 S N -0.743 114.884 115.700 -0.123 0.000 2.385 172 S HA 0.281 4.751 4.470 -0.000 0.000 0.191 172 S C -2.755 171.733 174.600 -0.187 0.000 1.196 172 S CA -0.864 57.254 58.200 -0.137 0.000 1.178 172 S CB 2.234 65.281 63.200 -0.255 0.000 1.258 172 S HN 0.049 nan 8.310 nan 0.000 0.430 173 P HA 0.493 nan 4.420 nan 0.000 0.286 173 P C -0.536 176.733 177.300 -0.053 0.000 1.261 173 P CA -0.540 62.408 63.100 -0.252 0.000 0.821 173 P CB 0.591 32.200 31.700 -0.153 0.000 1.013 174 F N 1.597 121.698 119.950 0.252 0.000 2.408 174 F HA 0.095 4.622 4.527 -0.000 0.000 0.303 174 F C 1.798 177.656 175.800 0.096 0.000 1.268 174 F CA 0.503 58.608 58.000 0.174 0.000 1.218 174 F CB -0.032 39.068 39.000 0.167 0.000 1.283 174 F HN 0.357 nan 8.300 nan 0.000 0.545 175 D N -1.441 119.149 120.400 0.317 0.000 2.513 175 D HA 0.345 4.985 4.640 -0.000 0.000 0.222 175 D C 0.756 177.117 176.300 0.102 0.000 1.210 175 D CA 0.522 54.617 54.000 0.158 0.000 0.825 175 D CB 0.108 40.980 40.800 0.119 0.000 1.037 175 D HN 0.747 nan 8.370 nan 0.000 0.506 176 G N 1.056 109.921 108.800 0.108 0.000 2.615 176 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 176 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 176 G C -2.720 172.179 174.900 -0.002 0.000 1.339 176 G CA -0.796 44.335 45.100 0.053 0.000 0.884 176 G HN 0.189 nan 8.290 nan 0.000 0.559 177 P HA 0.418 nan 4.420 nan 0.000 0.264 177 P C 0.949 178.232 177.300 -0.028 0.000 1.193 177 P CA 2.147 65.222 63.100 -0.041 0.000 0.763 177 P CB 0.533 32.214 31.700 -0.033 0.000 0.810 178 G N 2.254 111.038 108.800 -0.026 0.000 2.698 178 G HA2 0.170 4.130 3.960 -0.000 0.000 0.233 178 G HA3 0.170 4.130 3.960 -0.000 0.000 0.233 178 G C 0.467 175.305 174.900 -0.104 0.000 1.352 178 G CA 0.103 45.198 45.100 -0.008 0.000 0.879 178 G HN 0.965 nan 8.290 nan 0.000 0.567 179 G N 0.135 108.891 108.800 -0.074 0.000 2.596 179 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.304 179 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.304 179 G C 0.562 175.389 174.900 -0.121 0.000 1.189 179 G CA 1.285 46.349 45.100 -0.060 0.000 0.986 179 G HN 2.331 nan 8.290 nan 0.000 0.548 180 N N 1.934 120.606 118.700 -0.048 0.000 2.414 180 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 180 N C 1.591 176.993 175.510 -0.181 0.000 1.286 180 N CA 0.591 53.636 53.050 -0.010 0.000 0.896 180 N CB 0.291 38.886 38.487 0.179 0.000 1.093 180 N HN 0.482 nan 8.380 nan 0.000 0.480 181 L N 1.493 122.572 121.223 -0.241 0.000 2.269 181 L HA 0.448 4.788 4.340 -0.000 0.000 0.200 181 L C 0.866 177.584 176.870 -0.254 0.000 1.069 181 L CA 0.203 54.849 54.840 -0.323 0.000 0.804 181 L CB -0.326 41.545 42.059 -0.313 0.000 0.987 181 L HN 0.523 nan 8.230 nan 0.000 0.468 182 A N -0.811 121.944 122.820 -0.110 0.000 2.564 182 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 182 A C -1.510 176.133 177.584 0.099 0.000 1.102 182 A CA -0.487 51.489 52.037 -0.101 0.000 0.660 182 A CB 1.253 20.183 19.000 -0.116 0.000 1.283 182 A HN 0.419 nan 8.150 nan 0.000 0.430 183 H N -1.452 117.606 119.070 -0.020 0.000 3.042 183 H HA 0.845 5.401 4.556 -0.000 0.000 0.346 183 H C -0.845 174.221 175.328 -0.437 0.000 1.294 183 H CA -0.569 55.358 56.048 -0.202 0.000 1.141 183 H CB 1.437 31.049 29.762 -0.249 0.000 1.872 183 H HN 1.668 nan 8.280 nan 0.000 0.541 184 A N 1.330 123.954 122.820 -0.326 0.000 2.593 184 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 184 A C -2.067 175.166 177.584 -0.586 0.000 1.126 184 A CA -0.797 51.044 52.037 -0.327 0.000 0.695 184 A CB 1.708 20.682 19.000 -0.044 0.000 1.290 184 A HN 0.407 nan 8.150 nan 0.000 0.414 185 F N 0.727 120.614 119.950 -0.104 0.000 2.532 185 F HA 0.488 5.015 4.527 0.000 0.000 0.321 185 F C 0.875 176.642 175.800 -0.054 0.000 1.089 185 F CA -0.590 57.341 58.000 -0.115 0.000 0.926 185 F CB 1.784 40.718 39.000 -0.111 0.000 1.168 185 F HN 0.787 nan 8.300 nan 0.000 0.459 186 Q N 1.766 121.604 119.800 0.064 0.000 2.614 186 Q HA 0.242 4.582 4.340 -0.000 0.000 0.244 186 Q C -2.626 173.303 176.000 -0.119 0.000 1.097 186 Q CA -1.653 54.132 55.803 -0.030 0.000 0.986 186 Q CB -0.379 28.309 28.738 -0.083 0.000 1.308 186 Q HN 0.272 nan 8.270 nan 0.000 0.546 187 P HA 0.146 nan 4.420 nan 0.000 0.264 187 P C -0.583 176.276 177.300 -0.734 0.000 1.193 187 P CA 0.908 63.438 63.100 -0.950 0.000 0.763 187 P CB 0.494 31.541 31.700 -1.089 0.000 0.810 188 G N 3.354 111.657 108.800 -0.829 0.000 2.328 188 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 188 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 188 G C -3.348 171.518 174.900 -0.057 0.000 1.413 188 G CA -0.800 44.092 45.100 -0.348 0.000 0.817 188 G HN 0.252 nan 8.290 nan 0.000 0.546 189 P HA 0.543 nan 4.420 nan 0.000 0.279 189 P C 1.196 178.538 177.300 0.071 0.000 1.276 189 P CA 1.195 64.364 63.100 0.116 0.000 0.801 189 P CB 1.228 32.970 31.700 0.069 0.000 1.127 190 G N 0.809 109.652 108.800 0.072 0.000 2.646 190 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.324 190 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.324 190 G C 1.062 175.969 174.900 0.012 0.000 1.195 190 G CA 0.510 45.626 45.100 0.026 0.000 0.976 190 G HN 0.552 nan 8.290 nan 0.000 0.546 191 I N 3.227 123.746 120.570 -0.085 0.000 2.676 191 I HA 0.217 4.387 4.170 -0.000 0.000 0.259 191 I C 2.040 178.069 176.117 -0.147 0.000 1.194 191 I CA 0.970 62.133 61.300 -0.229 0.000 1.473 191 I CB -0.723 36.958 38.000 -0.532 0.000 1.096 191 I HN 0.671 nan 8.210 nan 0.000 0.443 192 G N 0.073 108.866 108.800 -0.013 0.000 2.321 192 G HA2 0.245 4.205 3.960 -0.000 0.000 0.237 192 G HA3 0.245 4.205 3.960 -0.000 0.000 0.237 192 G C 1.070 176.166 174.900 0.326 0.000 1.282 192 G CA 0.231 45.386 45.100 0.091 0.000 0.886 192 G HN 0.648 nan 8.290 nan 0.000 0.528 193 G N 1.851 110.878 108.800 0.379 0.000 2.245 193 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 193 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 193 G C 0.294 175.413 174.900 0.365 0.000 0.985 193 G CA 0.550 45.967 45.100 0.528 0.000 0.625 193 G HN 0.825 nan 8.290 nan 0.000 0.536 194 D N 1.184 121.785 120.400 0.335 0.000 2.382 194 D HA 0.604 5.244 4.640 -0.000 0.000 0.245 194 D C 0.469 176.975 176.300 0.344 0.000 1.120 194 D CA 1.089 55.281 54.000 0.320 0.000 0.890 194 D CB 1.380 42.329 40.800 0.247 0.000 1.201 194 D HN 0.818 nan 8.370 nan 0.000 0.433 195 A N 3.007 125.957 122.820 0.217 0.000 2.330 195 A HA 0.509 4.829 4.320 -0.000 0.000 0.313 195 A C -0.984 176.573 177.584 -0.045 0.000 1.124 195 A CA -0.657 51.346 52.037 -0.058 0.000 0.774 195 A CB 0.726 19.608 19.000 -0.197 0.000 1.198 195 A HN 0.690 nan 8.150 nan 0.000 0.465 196 H N 1.006 119.858 119.070 -0.363 0.000 2.489 196 H HA 0.557 5.113 4.556 0.000 0.000 0.343 196 H C -1.546 173.416 175.328 -0.610 0.000 1.086 196 H CA -0.508 55.330 56.048 -0.349 0.000 1.198 196 H CB 1.829 31.491 29.762 -0.168 0.000 1.490 196 H HN 0.582 nan 8.280 nan 0.000 0.504 197 F N 0.819 120.630 119.950 -0.232 0.000 2.469 197 F HA 0.098 4.625 4.527 -0.000 0.000 0.332 197 F C 0.403 176.073 175.800 -0.217 0.000 1.103 197 F CA -1.014 56.764 58.000 -0.370 0.000 0.979 197 F CB 1.270 39.708 39.000 -0.938 0.000 1.137 197 F HN 0.513 nan 8.300 nan 0.000 0.463 198 D N 2.235 122.414 120.400 -0.369 0.000 2.346 198 D HA -0.004 4.636 4.640 -0.000 0.000 0.260 198 D C 0.973 177.401 176.300 0.213 0.000 1.252 198 D CA 0.291 54.027 54.000 -0.439 0.000 0.895 198 D CB 0.912 41.083 40.800 -1.048 0.000 1.097 198 D HN 0.581 nan 8.370 nan 0.000 0.489 199 E N 2.570 122.947 120.200 0.294 0.000 2.347 199 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 199 E C 0.708 177.391 176.600 0.138 0.000 1.008 199 E CA 0.775 57.397 56.400 0.369 0.000 0.852 199 E CB 0.123 30.005 29.700 0.303 0.000 0.783 199 E HN 0.434 nan 8.360 nan 0.000 0.505 200 D N 0.710 121.139 120.400 0.049 0.000 2.350 200 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 200 D C -0.135 176.087 176.300 -0.131 0.000 0.968 200 D CA 0.597 54.583 54.000 -0.024 0.000 0.894 200 D CB 0.055 40.851 40.800 -0.007 0.000 0.909 200 D HN 0.218 nan 8.370 nan 0.000 0.520 201 E N 0.879 120.919 120.200 -0.267 0.000 2.331 201 E HA 0.121 4.470 4.350 -0.000 0.000 0.272 201 E C 0.526 176.725 176.600 -0.668 0.000 1.036 201 E CA -0.426 55.649 56.400 -0.541 0.000 0.864 201 E CB 1.062 30.139 29.700 -1.038 0.000 1.035 201 E HN -0.131 nan 8.360 nan 0.000 0.408 202 R N 2.971 123.180 120.500 -0.486 0.000 2.309 202 R HA 0.063 4.403 4.340 -0.000 0.000 0.331 202 R C -0.933 175.111 176.300 -0.427 0.000 1.116 202 R CA -0.296 55.583 56.100 -0.369 0.000 0.970 202 R CB -0.435 29.700 30.300 -0.274 0.000 1.024 202 R HN 0.476 nan 8.270 nan 0.000 0.472 203 W N 3.793 125.079 121.300 -0.022 0.000 2.419 203 W HA 0.091 4.751 4.660 -0.000 0.000 0.312 203 W C 1.090 177.575 176.519 -0.058 0.000 1.323 203 W CA -0.253 57.084 57.345 -0.013 0.000 1.293 203 W CB 0.920 30.377 29.460 -0.006 0.000 1.324 203 W HN 0.476 nan 8.180 nan 0.000 0.512 204 T N -0.337 114.309 114.554 0.152 0.000 2.949 204 T HA 0.437 4.787 4.350 -0.000 0.000 0.287 204 T C 0.382 175.109 174.700 0.044 0.000 1.034 204 T CA -0.966 61.142 62.100 0.013 0.000 1.018 204 T CB 2.075 70.857 68.868 -0.143 0.000 1.135 204 T HN 0.466 nan 8.240 nan 0.000 0.532 205 K N 0.379 120.774 120.400 -0.009 0.000 2.374 205 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 205 K C -0.142 176.469 176.600 0.019 0.000 1.040 205 K CA -0.217 56.087 56.287 0.028 0.000 1.085 205 K CB 0.102 32.617 32.500 0.025 0.000 0.873 205 K HN 0.753 nan 8.250 nan 0.000 0.539 206 N N -1.326 117.326 118.700 -0.082 0.000 3.343 206 N HA 0.059 4.799 4.740 -0.000 0.000 0.330 206 N C 0.651 175.980 175.510 -0.301 0.000 1.560 206 N CA -0.799 52.214 53.050 -0.062 0.000 0.752 206 N CB -0.480 37.998 38.487 -0.016 0.000 1.863 206 N HN -0.147 nan 8.380 nan 0.000 0.636 207 F N -1.109 118.697 119.950 -0.239 0.000 2.449 207 F HA 0.196 4.723 4.527 0.000 0.000 0.299 207 F C 0.605 176.221 175.800 -0.307 0.000 1.092 207 F CA -0.054 57.716 58.000 -0.385 0.000 1.446 207 F CB -0.637 38.383 39.000 0.033 0.000 1.084 207 F HN 0.038 nan 8.300 nan 0.000 0.567 208 R N 1.724 121.682 120.500 -0.902 0.000 2.643 208 R HA -0.013 4.327 4.340 -0.000 0.000 0.270 208 R C -0.226 175.802 176.300 -0.454 0.000 1.061 208 R CA -0.408 55.270 56.100 -0.703 0.000 1.107 208 R CB -0.013 29.865 30.300 -0.704 0.000 0.999 208 R HN 0.049 nan 8.270 nan 0.000 0.460 209 D N 3.048 123.165 120.400 -0.472 0.000 2.660 209 D HA -0.128 4.512 4.640 -0.000 0.000 0.253 209 D C -0.579 175.166 176.300 -0.924 0.000 1.256 209 D CA 1.435 54.978 54.000 -0.762 0.000 0.914 209 D CB -0.083 40.123 40.800 -0.989 0.000 1.137 209 D HN 0.312 nan 8.370 nan 0.000 0.542 210 Y N -0.380 119.653 120.300 -0.444 0.000 3.002 210 Y HA -0.225 4.325 4.550 -0.000 0.000 0.106 210 Y C 0.681 176.567 175.900 -0.023 0.000 2.236 210 Y CA -0.573 57.248 58.100 -0.465 0.000 1.102 210 Y CB -2.334 35.688 38.460 -0.730 0.000 1.728 210 Y HN 0.436 nan 8.280 nan 0.000 0.323 211 N N 2.338 121.203 118.700 0.275 0.000 2.452 211 N HA 0.090 4.830 4.740 -0.000 0.000 0.266 211 N C 1.066 176.845 175.510 0.448 0.000 1.209 211 N CA 0.044 53.238 53.050 0.240 0.000 0.929 211 N CB 0.880 39.404 38.487 0.062 0.000 1.063 211 N HN 0.639 nan 8.380 nan 0.000 0.472 212 L N 7.332 128.801 121.223 0.411 0.000 2.046 212 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 212 L C 1.933 178.907 176.870 0.174 0.000 1.077 212 L CA 1.686 56.658 54.840 0.220 0.000 0.747 212 L CB -1.194 40.844 42.059 -0.034 0.000 0.896 212 L HN 0.662 nan 8.230 nan 0.000 0.432 213 Y N 0.979 121.325 120.300 0.077 0.000 2.081 213 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 213 Y C 2.856 178.831 175.900 0.125 0.000 1.163 213 Y CA 2.272 60.412 58.100 0.067 0.000 1.135 213 Y CB -0.725 37.787 38.460 0.087 0.000 0.970 213 Y HN 0.285 nan 8.280 nan 0.000 0.498 214 R N 0.295 120.904 120.500 0.181 0.000 2.091 214 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 214 R C 2.149 178.595 176.300 0.243 0.000 1.136 214 R CA 2.090 58.262 56.100 0.120 0.000 0.959 214 R CB -1.085 29.392 30.300 0.296 0.000 0.856 214 R HN 0.308 nan 8.270 nan 0.000 0.437 215 V N 0.406 120.545 119.914 0.375 0.000 2.379 215 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 215 V C 2.366 178.694 176.094 0.389 0.000 1.044 215 V CA 1.661 64.207 62.300 0.410 0.000 1.036 215 V CB -0.981 31.136 31.823 0.490 0.000 0.664 215 V HN 0.488 nan 8.190 nan 0.000 0.453 216 A N 0.269 123.256 122.820 0.279 0.000 1.972 216 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 216 A C 2.387 180.091 177.584 0.199 0.000 1.169 216 A CA 1.982 54.163 52.037 0.241 0.000 0.635 216 A CB -0.648 18.363 19.000 0.018 0.000 0.810 216 A HN 0.561 nan 8.150 nan 0.000 0.446 217 A N -1.208 121.731 122.820 0.199 0.000 1.968 217 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 217 A C 1.933 179.723 177.584 0.343 0.000 1.169 217 A CA 1.834 53.988 52.037 0.194 0.000 0.638 217 A CB -0.749 18.230 19.000 -0.036 0.000 0.812 217 A HN 0.776 nan 8.150 nan 0.000 0.446 218 H N 0.009 119.204 119.070 0.208 0.000 2.256 218 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 218 H C 2.049 177.435 175.328 0.097 0.000 1.071 218 H CA 1.915 58.076 56.048 0.188 0.000 1.280 218 H CB 0.071 29.951 29.762 0.197 0.000 1.370 218 H HN 0.344 nan 8.280 nan 0.000 0.490 219 E N 0.799 121.206 120.200 0.346 0.000 2.130 219 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 219 E C 2.568 179.190 176.600 0.037 0.000 0.998 219 E CA 1.058 57.589 56.400 0.218 0.000 0.806 219 E CB -0.504 29.234 29.700 0.063 0.000 0.738 219 E HN 0.576 nan 8.360 nan 0.000 0.459 220 L N 0.243 121.454 121.223 -0.020 0.000 2.083 220 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 220 L C 2.485 179.066 176.870 -0.481 0.000 1.083 220 L CA 1.265 55.972 54.840 -0.221 0.000 0.752 220 L CB -0.861 41.022 42.059 -0.293 0.000 0.899 220 L HN 0.198 nan 8.230 nan 0.000 0.433 221 G N -1.389 107.048 108.800 -0.606 0.000 2.479 221 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 221 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 221 G C 1.334 175.897 174.900 -0.561 0.000 1.115 221 G CA 0.455 44.931 45.100 -1.040 0.000 0.757 221 G HN 0.350 nan 8.290 nan 0.000 0.560 222 H N 0.870 119.788 119.070 -0.254 0.000 2.317 222 H HA 0.047 4.603 4.556 -0.000 0.000 0.304 222 H C 3.003 178.269 175.328 -0.103 0.000 1.067 222 H CA 1.276 57.224 56.048 -0.166 0.000 1.352 222 H CB -0.524 29.162 29.762 -0.126 0.000 1.398 222 H HN 0.263 nan 8.280 nan 0.000 0.510 223 S N 0.875 116.619 115.700 0.074 0.000 2.423 223 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 223 S C 2.129 176.892 174.600 0.271 0.000 1.028 223 S CA 0.981 59.288 58.200 0.179 0.000 1.000 223 S CB -0.269 63.022 63.200 0.153 0.000 0.797 223 S HN 0.297 nan 8.310 nan 0.000 0.487 224 L N -0.127 121.151 121.223 0.092 0.000 2.592 224 L HA 0.328 4.668 4.340 -0.000 0.000 0.227 224 L C 1.652 178.622 176.870 0.167 0.000 1.127 224 L CA 0.411 55.365 54.840 0.190 0.000 0.884 224 L CB -0.193 41.850 42.059 -0.028 0.000 1.065 224 L HN 0.482 nan 8.230 nan 0.000 0.457 225 G N 0.005 108.820 108.800 0.025 0.000 2.205 225 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.180 225 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.180 225 G C -0.049 174.833 174.900 -0.030 0.000 1.004 225 G CA -0.624 44.468 45.100 -0.014 0.000 0.670 225 G HN 0.103 nan 8.290 nan 0.000 0.496 226 L N 1.096 122.283 121.223 -0.059 0.000 2.360 226 L HA 0.796 5.136 4.340 -0.000 0.000 0.271 226 L C 0.672 177.558 176.870 0.026 0.000 1.057 226 L CA -0.635 54.173 54.840 -0.054 0.000 0.803 226 L CB 1.807 43.769 42.059 -0.161 0.000 1.207 226 L HN 0.155 nan 8.230 nan 0.000 0.445 227 S N -1.683 114.038 115.700 0.034 0.000 2.823 227 S HA 0.444 4.914 4.470 -0.000 0.000 0.316 227 S C -0.815 173.822 174.600 0.061 0.000 1.116 227 S CA -0.708 57.517 58.200 0.042 0.000 0.911 227 S CB 1.015 64.204 63.200 -0.019 0.000 1.276 227 S HN 0.506 nan 8.310 nan 0.000 0.565 228 H N 0.544 119.708 119.070 0.157 0.000 2.815 228 H HA 0.312 4.868 4.556 -0.000 0.000 0.350 228 H C 0.183 175.561 175.328 0.085 0.000 1.080 228 H CA 0.125 56.243 56.048 0.116 0.000 1.433 228 H CB 0.685 30.500 29.762 0.088 0.000 1.432 228 H HN 0.275 nan 8.280 nan 0.000 0.592 229 S N 0.627 116.485 115.700 0.265 0.000 2.617 229 S HA 0.076 4.546 4.470 -0.000 0.000 0.283 229 S C 1.314 176.038 174.600 0.207 0.000 1.189 229 S CA -0.389 57.937 58.200 0.209 0.000 1.036 229 S CB 0.849 64.192 63.200 0.238 0.000 1.014 229 S HN 0.836 nan 8.310 nan 0.000 0.522 230 T N 0.038 114.684 114.554 0.154 0.000 3.129 230 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 230 T C 0.343 175.198 174.700 0.258 0.000 1.117 230 T CA -0.069 62.131 62.100 0.167 0.000 1.034 230 T CB -0.250 68.658 68.868 0.066 0.000 0.968 230 T HN 0.532 nan 8.240 nan 0.000 0.526 231 D N 1.269 121.797 120.400 0.213 0.000 2.371 231 D HA 0.059 4.699 4.640 -0.000 0.000 0.256 231 D C 1.052 177.389 176.300 0.061 0.000 1.193 231 D CA -0.487 53.565 54.000 0.087 0.000 0.881 231 D CB 0.863 41.702 40.800 0.065 0.000 1.143 231 D HN 0.122 nan 8.370 nan 0.000 0.473 232 I N 3.975 124.441 120.570 -0.173 0.000 2.361 232 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 232 I C 1.973 177.937 176.117 -0.255 0.000 1.133 232 I CA 1.526 62.515 61.300 -0.517 0.000 1.413 232 I CB -0.083 37.699 38.000 -0.363 0.000 1.073 232 I HN 0.534 nan 8.210 nan 0.000 0.424 233 G N -0.153 108.588 108.800 -0.098 0.000 2.880 233 G HA2 0.321 4.281 3.960 -0.000 0.000 0.209 233 G HA3 0.321 4.281 3.960 -0.000 0.000 0.209 233 G C 0.745 175.766 174.900 0.203 0.000 1.157 233 G CA 0.326 45.535 45.100 0.183 0.000 0.779 233 G HN 0.568 nan 8.290 nan 0.000 0.539 234 A N 0.176 123.073 122.820 0.129 0.000 2.354 234 A HA 0.571 4.891 4.320 -0.000 0.000 0.269 234 A C 1.303 179.003 177.584 0.192 0.000 1.109 234 A CA -0.521 51.611 52.037 0.158 0.000 0.800 234 A CB 0.555 19.666 19.000 0.184 0.000 1.045 234 A HN 0.182 nan 8.150 nan 0.000 0.489 235 L N 1.541 122.845 121.223 0.136 0.000 2.362 235 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 235 L C 1.365 178.373 176.870 0.231 0.000 1.134 235 L CA 0.652 55.577 54.840 0.143 0.000 0.807 235 L CB -0.354 41.718 42.059 0.022 0.000 0.927 235 L HN 0.677 nan 8.230 nan 0.000 0.447 236 M N -1.306 118.400 119.600 0.177 0.000 2.494 236 M HA 0.079 4.559 4.480 -0.000 0.000 0.232 236 M C 0.390 176.885 176.300 0.325 0.000 1.137 236 M CA -0.196 55.131 55.300 0.045 0.000 1.012 236 M CB -0.720 31.892 32.600 0.021 0.000 1.567 236 M HN 0.032 nan 8.290 nan 0.000 0.486 237 Y N 4.119 124.558 120.300 0.231 0.000 2.652 237 Y HA 0.011 4.561 4.550 -0.000 0.000 0.344 237 Y C -1.192 174.865 175.900 0.261 0.000 1.254 237 Y CA -0.545 57.675 58.100 0.199 0.000 1.480 237 Y CB 0.510 39.062 38.460 0.154 0.000 1.345 237 Y HN 0.054 nan 8.280 nan 0.000 0.617 238 P HA -0.094 nan 4.420 nan 0.000 0.225 238 P C -0.962 176.188 177.300 -0.250 0.000 1.156 238 P CA 1.226 63.969 63.100 -0.595 0.000 0.787 238 P CB 0.325 31.450 31.700 -0.957 0.000 0.802 239 N N -1.136 117.546 118.700 -0.031 0.000 2.384 239 N HA 0.215 4.955 4.740 -0.000 0.000 0.301 239 N C -0.989 174.662 175.510 0.235 0.000 1.133 239 N CA -0.869 52.251 53.050 0.116 0.000 0.853 239 N CB 0.896 39.488 38.487 0.175 0.000 1.241 239 N HN -0.121 nan 8.380 nan 0.000 0.502 240 Y N 1.943 122.290 120.300 0.079 0.000 2.605 240 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 240 Y C -0.908 175.076 175.900 0.141 0.000 1.111 240 Y CA 0.228 58.396 58.100 0.113 0.000 1.422 240 Y CB 0.008 38.530 38.460 0.103 0.000 1.193 240 Y HN 0.378 nan 8.280 nan 0.000 0.526 241 I N 8.429 128.852 120.570 -0.244 0.000 2.493 241 I HA 0.124 4.294 4.170 -0.000 0.000 0.279 241 I C -1.298 174.510 176.117 -0.514 0.000 1.045 241 I CA -0.571 60.574 61.300 -0.259 0.000 1.106 241 I CB 0.731 38.630 38.000 -0.169 0.000 1.216 241 I HN 0.499 nan 8.210 nan 0.000 0.459 242 Y N 5.345 125.255 120.300 -0.650 0.000 2.335 242 Y HA 0.366 4.916 4.550 -0.000 0.000 0.331 242 Y C 1.293 176.983 175.900 -0.351 0.000 1.094 242 Y CA 0.044 57.851 58.100 -0.489 0.000 1.253 242 Y CB 1.259 39.572 38.460 -0.246 0.000 1.203 242 Y HN 0.694 nan 8.280 nan 0.000 0.508 243 T N 0.659 114.593 114.554 -1.033 0.000 3.084 243 T HA 0.391 4.741 4.350 -0.000 0.000 0.270 243 T C 0.992 175.291 174.700 -0.668 0.000 1.008 243 T CA 0.167 61.788 62.100 -0.798 0.000 0.900 243 T CB 0.077 68.375 68.868 -0.950 0.000 1.084 243 T HN 1.173 nan 8.240 nan 0.000 0.538 244 G N 1.618 109.818 108.800 -1.000 0.000 2.205 244 G HA2 0.015 3.975 3.960 -0.000 0.000 0.180 244 G HA3 0.015 3.975 3.960 -0.000 0.000 0.180 244 G C -0.367 174.382 174.900 -0.252 0.000 1.004 244 G CA 0.231 45.105 45.100 -0.375 0.000 0.670 244 G HN 0.979 nan 8.290 nan 0.000 0.496 245 D N -2.009 118.116 120.400 -0.459 0.000 2.865 245 D HA 0.548 5.188 4.640 -0.000 0.000 0.343 245 D C -0.858 175.244 176.300 -0.329 0.000 1.372 245 D CA -0.228 53.652 54.000 -0.200 0.000 0.862 245 D CB 1.204 41.929 40.800 -0.125 0.000 1.425 245 D HN 0.710 nan 8.370 nan 0.000 0.501 246 V N 0.655 120.411 119.914 -0.262 0.000 2.595 246 V HA 0.437 4.557 4.120 -0.000 0.000 0.269 246 V C -1.126 174.793 176.094 -0.291 0.000 0.982 246 V CA -0.617 61.439 62.300 -0.407 0.000 0.873 246 V CB 0.682 31.986 31.823 -0.865 0.000 1.051 246 V HN 0.712 nan 8.190 nan 0.000 0.466 247 Q N 4.199 123.877 119.800 -0.204 0.000 2.394 247 Q HA 0.813 5.153 4.340 -0.000 0.000 0.273 247 Q C -1.342 174.575 176.000 -0.138 0.000 1.089 247 Q CA -1.005 54.715 55.803 -0.138 0.000 0.812 247 Q CB 2.898 31.591 28.738 -0.075 0.000 1.353 247 Q HN 0.534 nan 8.270 nan 0.000 0.438 248 L N 2.834 123.963 121.223 -0.158 0.000 2.367 248 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 248 L C 0.655 177.495 176.870 -0.050 0.000 1.129 248 L CA -0.380 54.368 54.840 -0.154 0.000 0.839 248 L CB 1.023 42.945 42.059 -0.228 0.000 1.133 248 L HN 0.929 nan 8.230 nan 0.000 0.453 249 S N 1.866 117.566 115.700 0.000 0.000 2.652 249 S HA 0.044 4.514 4.470 -0.000 0.000 0.267 249 S C 0.668 175.285 174.600 0.029 0.000 1.201 249 S CA -0.445 57.778 58.200 0.039 0.000 0.996 249 S CB 1.110 64.351 63.200 0.068 0.000 1.054 249 S HN 0.610 nan 8.310 nan 0.000 0.561 250 Q N 0.352 120.171 119.800 0.032 0.000 2.224 250 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 250 Q C 1.466 177.500 176.000 0.057 0.000 0.970 250 Q CA 2.028 57.851 55.803 0.033 0.000 0.865 250 Q CB -0.828 27.926 28.738 0.026 0.000 0.922 250 Q HN 0.891 nan 8.270 nan 0.000 0.445 251 D N -0.294 120.157 120.400 0.084 0.000 2.097 251 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 251 D C 1.091 177.480 176.300 0.149 0.000 0.989 251 D CA 1.532 55.630 54.000 0.163 0.000 0.827 251 D CB -0.026 40.876 40.800 0.171 0.000 0.966 251 D HN 0.282 nan 8.370 nan 0.000 0.456 252 D N -0.014 120.466 120.400 0.133 0.000 2.149 252 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 252 D C 2.272 178.676 176.300 0.173 0.000 0.990 252 D CA 0.650 54.765 54.000 0.191 0.000 0.839 252 D CB -0.113 40.767 40.800 0.133 0.000 0.948 252 D HN 0.408 nan 8.370 nan 0.000 0.460 253 I N 1.350 121.965 120.570 0.075 0.000 2.202 253 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 253 I C 1.794 177.879 176.117 -0.053 0.000 1.091 253 I CA 1.049 62.377 61.300 0.047 0.000 1.368 253 I CB -0.228 37.787 38.000 0.024 0.000 1.058 253 I HN -0.151 nan 8.210 nan 0.000 0.410 254 D N 0.996 121.307 120.400 -0.148 0.000 2.219 254 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 254 D C 2.150 177.909 176.300 -0.900 0.000 0.970 254 D CA 1.319 55.099 54.000 -0.367 0.000 0.851 254 D CB -0.313 40.351 40.800 -0.227 0.000 0.943 254 D HN 0.397 nan 8.370 nan 0.000 0.488 255 G N 0.838 109.095 108.800 -0.906 0.000 2.394 255 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 255 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 255 G C 1.659 176.353 174.900 -0.342 0.000 1.165 255 G CA 0.134 44.687 45.100 -0.912 0.000 0.784 255 G HN 0.234 nan 8.290 nan 0.000 0.535 256 I N 0.254 120.762 120.570 -0.103 0.000 2.406 256 I HA 0.005 4.175 4.170 -0.000 0.000 0.249 256 I C 2.694 178.861 176.117 0.084 0.000 1.122 256 I CA 0.989 62.332 61.300 0.071 0.000 1.431 256 I CB -0.024 38.121 38.000 0.242 0.000 1.087 256 I HN 0.179 nan 8.210 nan 0.000 0.424 257 Q N 0.095 119.896 119.800 0.002 0.000 2.369 257 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 257 Q C 2.094 178.056 176.000 -0.064 0.000 0.963 257 Q CA 1.019 56.825 55.803 0.005 0.000 0.894 257 Q CB -0.192 28.543 28.738 -0.006 0.000 0.965 257 Q HN 0.612 nan 8.270 nan 0.000 0.475 258 A N 0.285 123.006 122.820 -0.166 0.000 2.167 258 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 258 A C 1.743 179.248 177.584 -0.132 0.000 1.151 258 A CA 0.742 52.694 52.037 -0.141 0.000 0.735 258 A CB -0.086 18.792 19.000 -0.202 0.000 0.802 258 A HN 0.274 nan 8.150 nan 0.000 0.467 259 I N -3.547 116.902 120.570 -0.201 0.000 3.300 259 I HA 0.043 4.213 4.170 -0.000 0.000 0.279 259 I C 1.080 176.852 176.117 -0.576 0.000 1.172 259 I CA 0.640 61.680 61.300 -0.433 0.000 1.431 259 I CB 0.235 37.850 38.000 -0.642 0.000 1.240 259 I HN 0.287 nan 8.210 nan 0.000 0.453 260 Y N 1.445 121.749 120.300 0.007 0.000 2.584 260 Y HA 0.516 5.066 4.550 0.000 0.000 0.254 260 Y C 1.182 177.095 175.900 0.021 0.000 1.177 260 Y CA -0.225 57.890 58.100 0.025 0.000 1.216 260 Y CB 0.095 38.582 38.460 0.045 0.000 1.172 260 Y HN 0.157 nan 8.280 nan 0.000 0.529 261 G N 1.794 110.647 108.800 0.089 0.000 2.888 261 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.441 261 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.441 261 G C -2.383 172.570 174.900 0.089 0.000 1.461 261 G CA -0.687 44.454 45.100 0.067 0.000 0.897 261 G HN 0.122 nan 8.290 nan 0.000 0.547 262 P HA 0.481 nan 4.420 nan 0.000 0.333 262 P C 0.843 178.183 177.300 0.067 0.000 1.343 262 P CA 1.442 64.579 63.100 0.062 0.000 0.761 262 P CB 0.935 32.661 31.700 0.043 0.000 1.701 263 S N -2.577 113.156 115.700 0.056 0.000 4.091 263 S HA -0.060 4.410 4.470 -0.000 0.000 0.632 263 S C 1.202 175.834 174.600 0.053 0.000 1.754 263 S CA 1.848 60.078 58.200 0.050 0.000 3.060 263 S CB -2.303 60.925 63.200 0.047 0.000 0.284 263 S HN 0.875 nan 8.310 nan 0.000 0.891 264 E N -1.626 118.604 120.200 0.051 0.000 3.244 264 E HA -0.313 4.037 4.350 -0.000 0.000 0.275 264 E C 0.743 177.374 176.600 0.050 0.000 0.964 264 E CA 3.032 59.464 56.400 0.053 0.000 0.829 264 E CB -3.029 26.712 29.700 0.068 0.000 1.418 264 E HN 2.397 nan 8.360 nan 0.000 0.467 265 N N -0.686 118.041 118.700 0.044 0.000 2.751 265 N HA 0.556 5.296 4.740 -0.000 0.000 0.234 265 N C -2.560 172.971 175.510 0.034 0.000 1.403 265 N CA -0.466 52.607 53.050 0.039 0.000 0.747 265 N CB 0.887 39.397 38.487 0.039 0.000 1.326 265 N HN 0.100 nan 8.380 nan 0.000 0.532 266 P HA 0.300 nan 4.420 nan 0.000 0.235 266 P C -0.084 177.231 177.300 0.025 0.000 1.670 266 P CA 0.897 64.014 63.100 0.028 0.000 1.017 266 P CB 0.156 31.871 31.700 0.025 0.000 1.945 267 V N -0.816 119.114 119.914 0.027 0.000 3.829 267 V HA 0.454 4.574 4.120 -0.000 0.000 0.409 267 V C 0.509 176.619 176.094 0.027 0.000 1.319 267 V CA -0.573 61.742 62.300 0.025 0.000 1.906 267 V CB -0.330 31.508 31.823 0.025 0.000 0.812 267 V HN 0.147 nan 8.190 nan 0.000 0.520 268 Q N 3.111 122.927 119.800 0.027 0.000 3.130 268 Q HA 0.283 4.622 4.340 -0.000 0.000 0.382 268 Q C -1.363 174.654 176.000 0.029 0.000 1.060 268 Q CA 0.460 56.281 55.803 0.029 0.000 1.211 268 Q CB -1.064 27.691 28.738 0.028 0.000 1.041 268 Q HN 0.952 nan 8.270 nan 0.000 0.440 269 P HA 0.247 nan 4.420 nan 0.000 0.268 269 P C -0.556 176.759 177.300 0.025 0.000 1.208 269 P CA -0.008 63.109 63.100 0.029 0.000 0.777 269 P CB 1.199 32.918 31.700 0.032 0.000 0.875 270 S N 0.152 115.865 115.700 0.023 0.000 2.548 270 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 270 S C -0.482 174.129 174.600 0.019 0.000 1.098 270 S CA -0.512 57.700 58.200 0.021 0.000 0.930 270 S CB 1.248 64.462 63.200 0.022 0.000 1.070 270 S HN 0.694 nan 8.310 nan 0.000 0.480 271 G N 2.718 111.529 108.800 0.018 0.000 2.563 271 G HA2 0.661 4.621 3.960 -0.000 0.000 0.302 271 G HA3 0.661 4.621 3.960 -0.000 0.000 0.302 271 G C -3.158 171.757 174.900 0.026 0.000 1.301 271 G CA -1.650 43.460 45.100 0.016 0.000 0.965 271 G HN 0.537 nan 8.290 nan 0.000 0.480 272 P HA 0.012 nan 4.420 nan 0.000 0.262 272 P C -0.660 176.667 177.300 0.044 0.000 1.199 272 P CA 0.042 63.178 63.100 0.060 0.000 0.763 272 P CB 1.179 32.938 31.700 0.099 0.000 0.790 273 Q N 2.606 122.415 119.800 0.015 0.000 2.279 273 Q HA 0.183 4.523 4.340 -0.000 0.000 0.256 273 Q C -0.278 175.645 176.000 -0.128 0.000 0.937 273 Q CA 0.017 55.797 55.803 -0.039 0.000 0.933 273 Q CB 0.618 29.335 28.738 -0.034 0.000 1.189 273 Q HN 0.354 nan 8.270 nan 0.000 0.417 274 T N 6.736 121.134 114.554 -0.261 0.000 2.834 274 T HA 0.192 4.542 4.350 -0.000 0.000 0.298 274 T C -2.238 172.174 174.700 -0.480 0.000 0.966 274 T CA -0.852 60.865 62.100 -0.639 0.000 1.141 274 T CB 0.337 68.788 68.868 -0.694 0.000 0.905 274 T HN 0.389 nan 8.240 nan 0.000 0.535 275 P HA -0.030 nan 4.420 nan 0.000 0.263 275 P C -0.347 176.795 177.300 -0.262 0.000 1.168 275 P CA 0.232 63.154 63.100 -0.296 0.000 0.759 275 P CB 0.347 31.897 31.700 -0.250 0.000 0.782 276 Q N 2.588 122.288 119.800 -0.166 0.000 2.400 276 Q HA 0.134 4.474 4.340 -0.000 0.000 0.255 276 Q C 1.147 177.097 176.000 -0.083 0.000 1.008 276 Q CA -0.464 55.263 55.803 -0.126 0.000 0.841 276 Q CB 1.318 30.003 28.738 -0.088 0.000 1.220 276 Q HN 0.167 nan 8.270 nan 0.000 0.474 277 V N 1.006 120.845 119.914 -0.124 0.000 2.324 277 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 277 V C 1.480 177.638 176.094 0.108 0.000 1.060 277 V CA 1.920 64.151 62.300 -0.115 0.000 1.042 277 V CB 0.013 31.626 31.823 -0.351 0.000 0.650 277 V HN 0.782 nan 8.190 nan 0.000 0.450 278 c N -1.013 117.612 118.600 0.041 0.000 2.926 278 c HA 0.199 4.769 4.570 -0.000 0.000 0.272 278 c C 1.000 175.114 174.090 0.040 0.000 1.249 278 c CA -0.903 55.467 56.329 0.069 0.000 1.691 278 c CB -0.795 41.734 42.510 0.032 0.000 1.983 278 c HN 0.599 nan 8.230 nan 0.000 0.615 279 D N 1.437 121.844 120.400 0.013 0.000 2.451 279 D HA -0.025 4.615 4.640 -0.000 0.000 0.254 279 D C 1.265 177.566 176.300 0.003 0.000 1.204 279 D CA 0.468 54.465 54.000 -0.005 0.000 0.896 279 D CB 0.838 41.621 40.800 -0.029 0.000 1.136 279 D HN 0.428 nan 8.370 nan 0.000 0.499 280 S N 2.683 118.384 115.700 0.002 0.000 2.603 280 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 280 S C 1.000 175.591 174.600 -0.015 0.000 0.972 280 S CA 0.213 58.414 58.200 0.002 0.000 0.935 280 S CB -0.036 63.165 63.200 0.002 0.000 0.769 280 S HN 0.408 nan 8.310 nan 0.000 0.536 281 K N 0.579 120.962 120.400 -0.029 0.000 2.372 281 K HA 0.413 4.733 4.320 -0.000 0.000 0.200 281 K C -0.140 176.415 176.600 -0.075 0.000 1.022 281 K CA -0.287 55.974 56.287 -0.042 0.000 1.125 281 K CB 0.100 32.580 32.500 -0.033 0.000 0.855 281 K HN 0.307 nan 8.250 nan 0.000 0.524 282 L N 1.922 123.086 121.223 -0.098 0.000 2.410 282 L HA 0.176 4.516 4.340 -0.000 0.000 0.273 282 L C 0.061 176.725 176.870 -0.343 0.000 1.152 282 L CA 0.650 55.370 54.840 -0.202 0.000 0.855 282 L CB 0.444 42.392 42.059 -0.185 0.000 1.129 282 L HN 0.335 nan 8.230 nan 0.000 0.463 283 T N 0.989 115.285 114.554 -0.429 0.000 2.907 283 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 283 T C -0.497 173.811 174.700 -0.653 0.000 1.066 283 T CA -0.672 61.166 62.100 -0.436 0.000 1.012 283 T CB 1.064 69.850 68.868 -0.137 0.000 1.184 283 T HN 0.228 nan 8.240 nan 0.000 0.522 284 F N 0.264 120.280 119.950 0.110 0.000 2.538 284 F HA 0.514 5.041 4.527 -0.000 0.000 0.325 284 F C 0.881 176.765 175.800 0.140 0.000 1.066 284 F CA -1.117 56.953 58.000 0.116 0.000 0.946 284 F CB 1.666 40.693 39.000 0.045 0.000 1.199 284 F HN 0.552 nan 8.300 nan 0.000 0.473 285 D N 0.723 121.333 120.400 0.350 0.000 2.202 285 D HA 0.327 4.967 4.640 -0.000 0.000 0.214 285 D C 0.257 176.729 176.300 0.288 0.000 0.967 285 D CA 1.134 55.300 54.000 0.278 0.000 0.871 285 D CB 0.237 41.196 40.800 0.265 0.000 1.020 285 D HN 0.490 nan 8.370 nan 0.000 0.474 286 A N -0.623 122.409 122.820 0.354 0.000 2.610 286 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 286 A C -1.690 176.086 177.584 0.321 0.000 1.086 286 A CA -0.552 51.676 52.037 0.319 0.000 0.677 286 A CB 1.267 20.448 19.000 0.303 0.000 1.278 286 A HN 0.028 nan 8.150 nan 0.000 0.414 287 I N 0.408 121.086 120.570 0.180 0.000 2.649 287 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 287 I C -0.673 175.420 176.117 -0.040 0.000 1.222 287 I CA -0.202 61.031 61.300 -0.112 0.000 1.046 287 I CB 2.559 40.251 38.000 -0.514 0.000 1.272 287 I HN 0.623 nan 8.210 nan 0.000 0.425 288 T N 3.321 117.822 114.554 -0.088 0.000 2.876 288 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 288 T C -0.501 173.996 174.700 -0.337 0.000 1.014 288 T CA -0.190 61.862 62.100 -0.080 0.000 0.986 288 T CB 1.829 70.732 68.868 0.059 0.000 1.021 288 T HN 0.612 nan 8.240 nan 0.000 0.458 289 T N 3.318 117.665 114.554 -0.344 0.000 2.918 289 T HA 0.545 4.895 4.350 -0.000 0.000 0.302 289 T C -0.890 173.694 174.700 -0.193 0.000 1.045 289 T CA -0.301 61.549 62.100 -0.416 0.000 1.114 289 T CB 0.160 68.842 68.868 -0.310 0.000 0.965 289 T HN 0.436 nan 8.240 nan 0.000 0.540 290 L N 5.766 126.884 121.223 -0.175 0.000 2.573 290 L HA 0.500 4.840 4.340 -0.000 0.000 0.260 290 L C 0.237 177.084 176.870 -0.038 0.000 0.997 290 L CA -0.060 54.748 54.840 -0.053 0.000 0.890 290 L CB 0.549 42.628 42.059 0.033 0.000 1.179 290 L HN 0.883 nan 8.230 nan 0.000 0.439 291 R N 4.015 124.506 120.500 -0.014 0.000 3.264 291 R HA -0.183 4.157 4.340 -0.000 0.000 0.251 291 R C 1.052 177.336 176.300 -0.026 0.000 0.971 291 R CA 1.013 57.115 56.100 0.003 0.000 0.658 291 R CB -1.527 28.797 30.300 0.040 0.000 1.095 291 R HN 1.395 nan 8.270 nan 0.000 0.443 292 G N -1.176 107.588 108.800 -0.061 0.000 2.176 292 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 292 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 292 G C 0.005 174.801 174.900 -0.174 0.000 0.979 292 G CA 0.698 45.745 45.100 -0.087 0.000 0.641 292 G HN 0.521 nan 8.290 nan 0.000 0.530 293 E N -1.030 119.042 120.200 -0.213 0.000 2.393 293 E HA 0.785 5.135 4.350 -0.000 0.000 0.265 293 E C -0.455 175.915 176.600 -0.384 0.000 0.941 293 E CA -1.046 55.168 56.400 -0.311 0.000 0.801 293 E CB 1.685 31.198 29.700 -0.312 0.000 1.313 293 E HN 0.167 nan 8.360 nan 0.000 0.435 294 L N 1.433 122.381 121.223 -0.459 0.000 2.341 294 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 294 L C -0.661 175.905 176.870 -0.507 0.000 1.005 294 L CA -0.746 53.695 54.840 -0.665 0.000 0.818 294 L CB 1.309 42.798 42.059 -0.949 0.000 1.259 294 L HN 0.348 nan 8.230 nan 0.000 0.418 295 M N 3.600 122.852 119.600 -0.581 0.000 2.047 295 M HA 0.406 4.886 4.480 -0.000 0.000 0.342 295 M C -1.090 174.745 176.300 -0.774 0.000 1.058 295 M CA -0.260 54.692 55.300 -0.580 0.000 0.991 295 M CB 0.915 33.240 32.600 -0.458 0.000 1.474 295 M HN 0.259 nan 8.290 nan 0.000 0.419 296 F N 3.382 122.952 119.950 -0.632 0.000 2.408 296 F HA 0.538 5.065 4.527 -0.000 0.000 0.344 296 F C -0.252 175.321 175.800 -0.379 0.000 1.112 296 F CA -0.261 57.455 58.000 -0.474 0.000 1.096 296 F CB 0.849 39.612 39.000 -0.395 0.000 1.129 296 F HN 0.328 nan 8.300 nan 0.000 0.486 297 F N 2.085 122.209 119.950 0.291 0.000 2.480 297 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 297 F C -0.239 175.758 175.800 0.328 0.000 1.091 297 F CA -1.037 57.139 58.000 0.293 0.000 0.972 297 F CB 2.036 41.183 39.000 0.245 0.000 1.150 297 F HN 0.185 nan 8.300 nan 0.000 0.467 298 K N 2.721 123.386 120.400 0.441 0.000 2.670 298 K HA 0.351 4.671 4.320 -0.000 0.000 0.274 298 K C -0.687 176.070 176.600 0.261 0.000 1.068 298 K CA -0.254 56.224 56.287 0.318 0.000 0.967 298 K CB 0.474 33.133 32.500 0.265 0.000 1.297 298 K HN 0.583 nan 8.250 nan 0.000 0.477 299 D N 1.649 122.165 120.400 0.194 0.000 4.230 299 D HA -0.258 4.382 4.640 -0.000 0.000 0.136 299 D C 0.554 176.882 176.300 0.047 0.000 0.802 299 D CA 1.741 55.819 54.000 0.130 0.000 1.112 299 D CB -0.369 40.533 40.800 0.171 0.000 0.557 299 D HN 0.648 nan 8.370 nan 0.000 0.557 300 R N -0.267 120.173 120.500 -0.099 0.000 2.297 300 R HA 0.239 4.579 4.340 -0.000 0.000 0.197 300 R C 0.235 176.118 176.300 -0.696 0.000 0.943 300 R CA 0.229 56.071 56.100 -0.430 0.000 1.038 300 R CB 0.136 30.010 30.300 -0.710 0.000 0.957 300 R HN 0.093 nan 8.270 nan 0.000 0.484 301 F N -0.268 119.647 119.950 -0.059 0.000 2.507 301 F HA 0.308 4.835 4.527 -0.000 0.000 0.327 301 F C -0.171 175.623 175.800 -0.010 0.000 1.068 301 F CA -1.603 56.290 58.000 -0.179 0.000 0.965 301 F CB 1.008 39.827 39.000 -0.302 0.000 1.192 301 F HN -0.120 nan 8.300 nan 0.000 0.476 302 Y N 0.175 120.516 120.300 0.068 0.000 2.429 302 Y HA 0.816 5.366 4.550 -0.000 0.000 0.342 302 Y C -1.224 174.580 175.900 -0.159 0.000 1.004 302 Y CA -2.389 55.641 58.100 -0.117 0.000 1.075 302 Y CB 1.323 39.591 38.460 -0.320 0.000 1.214 302 Y HN 0.561 nan 8.280 nan 0.000 0.455 303 M N 5.292 124.910 119.600 0.030 0.000 2.043 303 M HA 0.422 4.902 4.480 -0.000 0.000 0.322 303 M C -0.507 175.774 176.300 -0.032 0.000 0.962 303 M CA -0.307 54.946 55.300 -0.079 0.000 0.927 303 M CB 1.396 33.920 32.600 -0.126 0.000 1.466 303 M HN 0.811 nan 8.290 nan 0.000 0.412 304 R N 1.484 121.941 120.500 -0.072 0.000 2.428 304 R HA 0.762 5.102 4.340 -0.000 0.000 0.294 304 R C -0.439 175.639 176.300 -0.370 0.000 1.000 304 R CA 0.022 55.983 56.100 -0.231 0.000 0.960 304 R CB 1.480 31.620 30.300 -0.267 0.000 1.076 304 R HN 0.724 nan 8.270 nan 0.000 0.475 305 T N 0.680 114.951 114.554 -0.473 0.000 2.626 305 T HA 0.233 4.583 4.350 -0.000 0.000 0.285 305 T C -0.056 174.335 174.700 -0.515 0.000 1.194 305 T CA 0.273 62.073 62.100 -0.499 0.000 1.112 305 T CB 0.464 69.296 68.868 -0.062 0.000 1.714 305 T HN 0.915 nan 8.240 nan 0.000 0.457 306 N N -0.306 118.282 118.700 -0.187 0.000 3.921 306 N HA -0.205 4.534 4.740 -0.000 0.000 0.223 306 N C 0.094 175.525 175.510 -0.132 0.000 0.286 306 N CA 1.579 54.576 53.050 -0.089 0.000 2.641 306 N CB -1.706 36.690 38.487 -0.151 0.000 1.423 306 N HN 0.665 nan 8.380 nan 0.000 0.343 307 S N 1.662 117.162 115.700 -0.334 0.000 2.811 307 S HA 0.135 4.605 4.470 -0.000 0.000 0.325 307 S C 0.904 174.989 174.600 -0.859 0.000 1.224 307 S CA 1.052 58.869 58.200 -0.638 0.000 1.125 307 S CB -1.449 61.249 63.200 -0.837 0.000 0.867 307 S HN 0.584 nan 8.310 nan 0.000 0.512 308 F N 2.355 122.436 119.950 0.218 0.000 3.094 308 F HA -0.273 4.254 4.527 -0.000 0.000 0.290 308 F C -0.343 175.583 175.800 0.209 0.000 0.799 308 F CA 0.030 58.143 58.000 0.188 0.000 0.979 308 F CB -3.100 35.966 39.000 0.111 0.000 1.296 308 F HN 0.534 nan 8.300 nan 0.000 0.410 309 Y N 2.880 123.301 120.300 0.201 0.000 2.605 309 Y HA 0.350 4.900 4.550 -0.000 0.000 0.336 309 Y C -1.646 174.323 175.900 0.114 0.000 1.111 309 Y CA -2.365 55.838 58.100 0.172 0.000 1.422 309 Y CB 0.029 38.537 38.460 0.081 0.000 1.193 309 Y HN -0.119 nan 8.280 nan 0.000 0.526 310 P HA 0.094 nan 4.420 nan 0.000 0.225 310 P C -0.774 176.578 177.300 0.087 0.000 1.768 310 P CA 0.474 63.632 63.100 0.096 0.000 0.943 310 P CB 0.080 31.802 31.700 0.038 0.000 1.936 311 E N -1.549 118.727 120.200 0.126 0.000 6.115 311 E HA -0.076 4.274 4.350 -0.000 0.000 0.553 311 E C -0.931 175.731 176.600 0.102 0.000 1.320 311 E CA -0.119 56.324 56.400 0.072 0.000 3.036 311 E CB -0.575 29.134 29.700 0.015 0.000 0.786 311 E HN -0.153 nan 8.360 nan 0.000 0.262 312 V N 2.056 121.931 119.914 -0.065 0.000 3.051 312 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 312 V C 0.741 176.787 176.094 -0.079 0.000 1.083 312 V CA 0.643 62.837 62.300 -0.176 0.000 1.104 312 V CB 1.322 32.781 31.823 -0.607 0.000 1.027 312 V HN 0.572 nan 8.190 nan 0.000 0.483 313 E N 3.634 123.809 120.200 -0.042 0.000 2.113 313 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 313 E C -1.479 175.038 176.600 -0.139 0.000 0.924 313 E CA -0.665 55.739 56.400 0.007 0.000 0.764 313 E CB 1.343 31.162 29.700 0.197 0.000 1.104 313 E HN 0.497 nan 8.360 nan 0.000 0.406 314 L N 4.867 125.961 121.223 -0.215 0.000 2.307 314 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 314 L C -1.077 175.550 176.870 -0.405 0.000 1.023 314 L CA -0.089 54.544 54.840 -0.345 0.000 0.810 314 L CB 1.075 42.936 42.059 -0.331 0.000 1.231 314 L HN 0.806 nan 8.230 nan 0.000 0.423 315 N N 2.813 121.114 118.700 -0.665 0.000 3.261 315 N HA 0.350 5.090 4.740 -0.000 0.000 0.248 315 N C -1.466 173.668 175.510 -0.627 0.000 1.498 315 N CA -0.465 52.265 53.050 -0.534 0.000 0.884 315 N CB 0.792 39.069 38.487 -0.349 0.000 1.428 315 N HN 0.247 nan 8.380 nan 0.000 0.517 316 F N 1.666 121.440 119.950 -0.293 0.000 2.429 316 F HA 0.390 4.917 4.527 0.000 0.000 0.348 316 F C 2.160 177.949 175.800 -0.017 0.000 1.109 316 F CA -0.363 57.462 58.000 -0.292 0.000 1.232 316 F CB 0.352 39.195 39.000 -0.262 0.000 1.157 316 F HN 0.430 nan 8.300 nan 0.000 0.564 317 I N 0.987 121.679 120.570 0.203 0.000 2.208 317 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 317 I C 2.304 178.583 176.117 0.270 0.000 1.097 317 I CA 1.785 63.297 61.300 0.353 0.000 1.363 317 I CB -0.440 37.685 38.000 0.209 0.000 1.051 317 I HN 0.717 nan 8.210 nan 0.000 0.413 318 S N -0.288 115.499 115.700 0.145 0.000 2.515 318 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 318 S C 1.702 176.337 174.600 0.058 0.000 0.987 318 S CA 0.392 58.623 58.200 0.051 0.000 0.936 318 S CB -0.171 62.989 63.200 -0.067 0.000 0.766 318 S HN 0.250 nan 8.310 nan 0.000 0.528 319 V N 0.078 120.077 119.914 0.141 0.000 3.174 319 V HA 0.193 4.313 4.120 -0.000 0.000 0.254 319 V C 1.728 177.888 176.094 0.110 0.000 1.120 319 V CA 0.865 63.238 62.300 0.122 0.000 1.114 319 V CB -0.542 31.388 31.823 0.178 0.000 0.756 319 V HN 0.501 nan 8.190 nan 0.000 0.467 320 F N -0.781 119.142 119.950 -0.045 0.000 2.188 320 F HA 0.168 4.695 4.527 -0.000 0.000 0.289 320 F C 0.893 176.388 175.800 -0.509 0.000 1.082 320 F CA 0.623 58.378 58.000 -0.408 0.000 1.282 320 F CB 0.295 38.797 39.000 -0.829 0.000 1.060 320 F HN 0.050 nan 8.300 nan 0.000 0.493 321 W N 0.069 121.400 121.300 0.050 0.000 2.781 321 W HA 0.302 4.962 4.660 -0.000 0.000 0.345 321 W C -1.661 174.793 176.519 -0.107 0.000 1.085 321 W CA -1.924 55.374 57.345 -0.078 0.000 1.198 321 W CB -0.099 29.293 29.460 -0.114 0.000 1.423 321 W HN -0.196 nan 8.180 nan 0.000 0.532 322 P HA -0.169 nan 4.420 nan 0.000 0.202 322 P C 1.376 178.647 177.300 -0.048 0.000 1.171 322 P CA 2.236 65.354 63.100 0.029 0.000 0.925 322 P CB 0.320 32.042 31.700 0.037 0.000 0.760 323 Q N -0.611 119.138 119.800 -0.084 0.000 2.245 323 Q HA 0.017 4.357 4.340 -0.000 0.000 0.201 323 Q C 0.257 175.939 176.000 -0.530 0.000 0.955 323 Q CA 0.388 56.086 55.803 -0.175 0.000 0.870 323 Q CB -0.415 28.343 28.738 0.033 0.000 0.945 323 Q HN 0.067 nan 8.270 nan 0.000 0.461 324 V N 5.226 124.765 119.914 -0.626 0.000 2.555 324 V HA -0.058 4.062 4.120 -0.000 0.000 0.299 324 V C -1.609 174.044 176.094 -0.736 0.000 1.012 324 V CA -0.376 61.352 62.300 -0.953 0.000 1.180 324 V CB -0.573 30.721 31.823 -0.880 0.000 0.887 324 V HN 0.198 nan 8.190 nan 0.000 0.476 325 P HA 0.106 nan 4.420 nan 0.000 0.272 325 P C -0.388 176.726 177.300 -0.311 0.000 1.254 325 P CA -0.333 62.466 63.100 -0.501 0.000 0.795 325 P CB 0.849 32.263 31.700 -0.477 0.000 1.022 326 N N -1.572 117.025 118.700 -0.172 0.000 2.476 326 N HA 0.430 5.170 4.740 -0.000 0.000 0.275 326 N C 0.481 175.960 175.510 -0.051 0.000 1.190 326 N CA -0.164 52.828 53.050 -0.096 0.000 0.977 326 N CB 0.291 38.733 38.487 -0.076 0.000 1.200 326 N HN 0.700 nan 8.380 nan 0.000 0.515 327 G N 0.573 109.376 108.800 0.005 0.000 2.272 327 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 327 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 327 G C -0.050 174.882 174.900 0.054 0.000 1.067 327 G CA -0.227 44.900 45.100 0.046 0.000 0.902 327 G HN 0.320 nan 8.290 nan 0.000 0.500 328 L N -1.041 120.203 121.223 0.035 0.000 2.499 328 L HA 0.133 4.473 4.340 -0.000 0.000 0.281 328 L C 1.750 178.697 176.870 0.129 0.000 1.234 328 L CA 0.494 55.360 54.840 0.043 0.000 0.839 328 L CB 0.485 42.498 42.059 -0.076 0.000 1.104 328 L HN 0.411 nan 8.230 nan 0.000 0.500 329 Q N 1.430 121.335 119.800 0.174 0.000 2.423 329 Q HA 0.346 4.686 4.340 -0.000 0.000 0.231 329 Q C -0.163 175.944 176.000 0.179 0.000 0.894 329 Q CA 0.338 56.244 55.803 0.171 0.000 0.938 329 Q CB 1.030 29.859 28.738 0.153 0.000 1.079 329 Q HN 0.786 nan 8.270 nan 0.000 0.552 330 A N 0.096 123.051 122.820 0.225 0.000 2.606 330 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 330 A C -1.831 175.945 177.584 0.320 0.000 1.082 330 A CA -0.299 51.865 52.037 0.210 0.000 0.685 330 A CB 1.644 20.678 19.000 0.057 0.000 1.284 330 A HN 0.078 nan 8.150 nan 0.000 0.408 331 A N 0.596 123.565 122.820 0.248 0.000 2.437 331 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 331 A C -1.038 176.631 177.584 0.141 0.000 1.038 331 A CA -0.287 51.803 52.037 0.087 0.000 0.708 331 A CB 0.566 19.531 19.000 -0.059 0.000 1.251 331 A HN 2.139 nan 8.150 nan 0.000 0.409 332 Y N -0.024 120.237 120.300 -0.065 0.000 2.665 332 Y HA 0.864 5.414 4.550 -0.000 0.000 0.336 332 Y C -0.542 175.285 175.900 -0.121 0.000 1.085 332 Y CA -1.020 57.055 58.100 -0.043 0.000 1.096 332 Y CB 1.241 39.708 38.460 0.011 0.000 1.301 332 Y HN 0.654 nan 8.280 nan 0.000 0.493 333 E N 1.413 121.641 120.200 0.047 0.000 2.288 333 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 333 E C -1.737 174.833 176.600 -0.050 0.000 0.885 333 E CA -1.028 55.306 56.400 -0.110 0.000 0.767 333 E CB 1.903 31.582 29.700 -0.034 0.000 1.220 333 E HN 0.779 nan 8.360 nan 0.000 0.427 334 I N 3.968 124.391 120.570 -0.246 0.000 2.464 334 I HA 0.232 4.402 4.170 -0.000 0.000 0.277 334 I C 0.948 176.916 176.117 -0.248 0.000 1.040 334 I CA -0.352 60.681 61.300 -0.445 0.000 1.153 334 I CB 1.390 39.079 38.000 -0.518 0.000 1.274 334 I HN 0.676 nan 8.210 nan 0.000 0.469 335 A N 5.387 128.134 122.820 -0.121 0.000 1.873 335 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 335 A C 1.980 179.547 177.584 -0.029 0.000 1.193 335 A CA 2.252 54.273 52.037 -0.026 0.000 0.629 335 A CB -0.409 18.626 19.000 0.058 0.000 0.826 335 A HN 0.805 nan 8.150 nan 0.000 0.447 336 D N -0.493 119.894 120.400 -0.023 0.000 2.218 336 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 336 D C 1.458 177.740 176.300 -0.029 0.000 0.976 336 D CA 1.180 55.178 54.000 -0.003 0.000 0.853 336 D CB -0.384 40.437 40.800 0.034 0.000 0.939 336 D HN 0.485 nan 8.370 nan 0.000 0.481 337 R N 0.408 120.862 120.500 -0.077 0.000 2.426 337 R HA 0.063 4.403 4.340 -0.000 0.000 0.263 337 R C -0.293 175.970 176.300 -0.062 0.000 0.961 337 R CA -0.037 56.023 56.100 -0.067 0.000 1.086 337 R CB -0.167 30.078 30.300 -0.092 0.000 1.186 337 R HN -0.021 nan 8.270 nan 0.000 0.537 338 D N 1.943 122.313 120.400 -0.050 0.000 2.779 338 D HA -0.242 4.398 4.640 -0.000 0.000 0.223 338 D C -0.819 175.446 176.300 -0.059 0.000 1.227 338 D CA 1.128 55.107 54.000 -0.035 0.000 0.653 338 D CB -0.351 40.445 40.800 -0.007 0.000 0.973 338 D HN 0.387 nan 8.370 nan 0.000 0.402 339 E N -0.539 119.596 120.200 -0.109 0.000 2.383 339 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 339 E C -1.246 175.209 176.600 -0.241 0.000 0.918 339 E CA -1.073 55.230 56.400 -0.162 0.000 0.764 339 E CB 1.865 31.460 29.700 -0.175 0.000 1.252 339 E HN 0.010 nan 8.360 nan 0.000 0.449 340 V N 2.381 122.103 119.914 -0.319 0.000 2.925 340 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 340 V C -0.697 174.991 176.094 -0.677 0.000 1.104 340 V CA -0.893 61.111 62.300 -0.494 0.000 0.954 340 V CB 2.106 33.659 31.823 -0.450 0.000 1.022 340 V HN 0.635 nan 8.190 nan 0.000 0.427 341 R N 2.259 122.219 120.500 -0.901 0.000 2.686 341 R HA 0.762 5.101 4.340 -0.000 0.000 0.283 341 R C -1.889 173.889 176.300 -0.870 0.000 0.978 341 R CA -0.489 55.164 56.100 -0.746 0.000 0.897 341 R CB 2.373 32.291 30.300 -0.637 0.000 1.192 341 R HN 0.549 nan 8.270 nan 0.000 0.457 342 F N 1.354 121.194 119.950 -0.184 0.000 2.563 342 F HA 0.569 5.096 4.527 0.000 0.000 0.316 342 F C -0.532 175.306 175.800 0.063 0.000 1.076 342 F CA -0.790 57.176 58.000 -0.056 0.000 0.921 342 F CB 1.489 40.342 39.000 -0.246 0.000 1.209 342 F HN 0.274 nan 8.300 nan 0.000 0.462 343 F N 1.486 121.656 119.950 0.365 0.000 2.547 343 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 343 F C -0.440 175.543 175.800 0.305 0.000 1.121 343 F CA -0.933 57.275 58.000 0.347 0.000 0.911 343 F CB 2.363 41.472 39.000 0.182 0.000 1.179 343 F HN 0.249 nan 8.300 nan 0.000 0.443 344 K N 2.130 122.843 120.400 0.521 0.000 2.553 344 K HA 0.570 4.890 4.320 -0.000 0.000 0.250 344 K C 0.385 177.134 176.600 0.249 0.000 0.953 344 K CA -0.026 56.468 56.287 0.346 0.000 0.800 344 K CB 1.783 34.480 32.500 0.328 0.000 1.243 344 K HN 0.803 nan 8.250 nan 0.000 0.435 345 G N 3.416 112.307 108.800 0.152 0.000 2.651 345 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.315 345 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.315 345 G C 0.105 175.026 174.900 0.035 0.000 1.258 345 G CA 0.722 45.870 45.100 0.080 0.000 1.002 345 G HN 0.859 nan 8.290 nan 0.000 0.551 346 N N 1.053 119.748 118.700 -0.009 0.000 2.320 346 N HA 0.243 4.983 4.740 -0.000 0.000 0.237 346 N C 0.032 175.496 175.510 -0.075 0.000 1.129 346 N CA 0.341 53.323 53.050 -0.113 0.000 0.854 346 N CB 0.577 38.975 38.487 -0.147 0.000 1.083 346 N HN 0.492 nan 8.380 nan 0.000 0.504 347 K N 0.643 121.029 120.400 -0.023 0.000 2.443 347 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 347 K C -1.271 175.229 176.600 -0.167 0.000 0.972 347 K CA -0.638 55.545 56.287 -0.173 0.000 0.833 347 K CB 2.089 34.365 32.500 -0.373 0.000 1.317 347 K HN 0.271 nan 8.250 nan 0.000 0.441 348 Y N -1.711 118.233 120.300 -0.594 0.000 2.544 348 Y HA 0.617 5.167 4.550 -0.000 0.000 0.342 348 Y C -1.614 173.940 175.900 -0.576 0.000 1.062 348 Y CA -1.202 56.565 58.100 -0.555 0.000 1.023 348 Y CB 1.211 39.214 38.460 -0.761 0.000 1.308 348 Y HN 0.460 nan 8.280 nan 0.000 0.457 349 W N 2.955 124.062 121.300 -0.322 0.000 2.551 349 W HA 0.811 5.470 4.660 -0.000 0.000 0.330 349 W C -0.710 175.530 176.519 -0.466 0.000 1.063 349 W CA -1.252 55.883 57.345 -0.351 0.000 1.222 349 W CB 2.356 31.709 29.460 -0.178 0.000 1.349 349 W HN 0.961 nan 8.180 nan 0.000 0.536 350 A N 2.184 124.625 122.820 -0.632 0.000 2.337 350 A HA 0.832 5.152 4.320 -0.000 0.000 0.329 350 A C -1.159 176.179 177.584 -0.410 0.000 1.146 350 A CA -0.578 51.037 52.037 -0.704 0.000 0.800 350 A CB 1.592 19.785 19.000 -1.346 0.000 1.220 350 A HN 0.376 nan 8.150 nan 0.000 0.472 351 V N 1.857 121.596 119.914 -0.292 0.000 2.686 351 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 351 V C -0.141 175.879 176.094 -0.124 0.000 1.065 351 V CA -0.584 61.612 62.300 -0.173 0.000 0.894 351 V CB 1.827 33.525 31.823 -0.208 0.000 1.004 351 V HN 0.948 nan 8.190 nan 0.000 0.424 352 R N 3.369 123.839 120.500 -0.051 0.000 2.272 352 R HA 0.572 4.912 4.340 -0.000 0.000 0.323 352 R C 0.488 176.808 176.300 0.034 0.000 1.002 352 R CA 0.284 56.375 56.100 -0.016 0.000 0.900 352 R CB 0.913 31.209 30.300 -0.007 0.000 1.151 352 R HN 1.214 nan 8.270 nan 0.000 0.507 353 G N 3.721 112.561 108.800 0.067 0.000 2.329 353 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.204 353 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.204 353 G C 0.278 175.247 174.900 0.115 0.000 0.435 353 G CA 1.040 46.203 45.100 0.105 0.000 0.977 353 G HN 0.979 nan 8.290 nan 0.000 0.366 354 Q N -0.786 119.136 119.800 0.204 0.000 2.411 354 Q HA -0.297 4.043 4.340 -0.000 0.000 0.149 354 Q C 0.181 176.299 176.000 0.196 0.000 0.722 354 Q CA 2.911 58.815 55.803 0.169 0.000 1.279 354 Q CB -1.114 27.641 28.738 0.028 0.000 1.189 354 Q HN 1.300 nan 8.270 nan 0.000 1.014 355 D N -1.514 118.965 120.400 0.132 0.000 2.661 355 D HA 0.523 5.163 4.640 -0.000 0.000 0.228 355 D C -0.426 175.901 176.300 0.045 0.000 1.210 355 D CA -0.464 53.592 54.000 0.094 0.000 0.826 355 D CB 1.462 42.304 40.800 0.071 0.000 1.542 355 D HN 0.004 nan 8.370 nan 0.000 0.447 356 V N 1.447 121.384 119.914 0.037 0.000 2.540 356 V HA 0.069 4.189 4.120 -0.000 0.000 0.297 356 V C 0.926 177.059 176.094 0.065 0.000 1.024 356 V CA -0.375 61.944 62.300 0.032 0.000 1.105 356 V CB -0.089 31.787 31.823 0.088 0.000 0.938 356 V HN 0.453 nan 8.190 nan 0.000 0.482 357 L N 4.045 125.307 121.223 0.063 0.000 2.479 357 L HA 0.119 4.459 4.340 -0.000 0.000 0.270 357 L C 0.369 177.390 176.870 0.252 0.000 1.236 357 L CA -0.336 54.614 54.840 0.183 0.000 0.823 357 L CB 0.009 42.204 42.059 0.226 0.000 1.098 357 L HN 0.672 nan 8.230 nan 0.000 0.500 358 Y N 1.700 122.067 120.300 0.112 0.000 2.802 358 Y HA 0.122 4.672 4.550 -0.000 0.000 0.333 358 Y C 1.043 176.898 175.900 -0.074 0.000 1.244 358 Y CA 0.276 58.384 58.100 0.014 0.000 1.558 358 Y CB -0.131 38.318 38.460 -0.017 0.000 1.233 358 Y HN 0.697 nan 8.280 nan 0.000 0.547 359 G N 5.778 114.093 108.800 -0.809 0.000 2.372 359 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.290 359 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.290 359 G C -0.110 174.453 174.900 -0.561 0.000 0.965 359 G CA 0.604 45.251 45.100 -0.755 0.000 1.263 359 G HN 0.847 nan 8.290 nan 0.000 0.498 360 Y N -0.047 120.032 120.300 -0.368 0.000 2.449 360 Y HA 0.233 4.783 4.550 -0.000 0.000 0.254 360 Y C -1.361 174.166 175.900 -0.622 0.000 1.140 360 Y CA -0.726 57.121 58.100 -0.422 0.000 1.272 360 Y CB 0.741 39.013 38.460 -0.313 0.000 1.114 360 Y HN 0.329 nan 8.280 nan 0.000 0.525 361 P HA 0.094 nan 4.420 nan 0.000 0.271 361 P C -0.706 176.175 177.300 -0.699 0.000 1.380 361 P CA 0.341 62.892 63.100 -0.914 0.000 0.992 361 P CB 0.108 31.392 31.700 -0.693 0.000 1.230 362 K N 1.320 121.272 120.400 -0.747 0.000 2.279 362 K HA 0.606 4.926 4.320 -0.000 0.000 0.238 362 K C -0.937 175.478 176.600 -0.307 0.000 1.084 362 K CA -1.030 54.947 56.287 -0.516 0.000 0.885 362 K CB 0.882 33.073 32.500 -0.515 0.000 1.319 362 K HN -0.089 nan 8.250 nan 0.000 0.494 363 D N 0.323 120.645 120.400 -0.130 0.000 2.264 363 D HA 0.162 4.802 4.640 -0.000 0.000 0.250 363 D C 0.979 177.354 176.300 0.126 0.000 1.113 363 D CA -0.622 53.368 54.000 -0.017 0.000 0.871 363 D CB 0.962 41.743 40.800 -0.031 0.000 1.167 363 D HN 0.618 nan 8.370 nan 0.000 0.447 364 I N 0.392 121.034 120.570 0.121 0.000 2.546 364 I HA -0.102 4.068 4.170 -0.000 0.000 0.255 364 I C 1.142 177.392 176.117 0.221 0.000 1.163 364 I CA 0.910 62.364 61.300 0.257 0.000 1.457 364 I CB -0.315 37.772 38.000 0.145 0.000 1.092 364 I HN 0.437 nan 8.210 nan 0.000 0.434 365 H N 0.872 120.044 119.070 0.170 0.000 2.343 365 H HA 0.010 4.566 4.556 -0.000 0.000 0.303 365 H C 2.428 177.760 175.328 0.006 0.000 1.068 365 H CA 1.034 57.141 56.048 0.100 0.000 1.359 365 H CB -0.011 29.788 29.762 0.062 0.000 1.402 365 H HN 0.236 nan 8.280 nan 0.000 0.515 366 R N 1.110 121.671 120.500 0.102 0.000 2.062 366 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 366 R C 1.916 178.167 176.300 -0.082 0.000 1.136 366 R CA 1.979 58.080 56.100 0.002 0.000 0.948 366 R CB -0.627 29.659 30.300 -0.023 0.000 0.845 366 R HN 0.176 nan 8.270 nan 0.000 0.430 367 S N 0.076 115.682 115.700 -0.157 0.000 2.402 367 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 367 S C 1.367 175.569 174.600 -0.663 0.000 1.021 367 S CA 1.261 59.218 58.200 -0.406 0.000 0.974 367 S CB -0.118 62.789 63.200 -0.489 0.000 0.800 367 S HN 0.362 nan 8.310 nan 0.000 0.484 368 F N 0.131 119.929 119.950 -0.254 0.000 2.727 368 F HA 0.386 4.913 4.527 -0.000 0.000 0.302 368 F C 1.475 176.920 175.800 -0.592 0.000 1.107 368 F CA 0.028 57.678 58.000 -0.584 0.000 1.277 368 F CB -0.004 38.356 39.000 -1.066 0.000 1.079 368 F HN 0.200 nan 8.300 nan 0.000 0.594 369 G N 1.315 109.976 108.800 -0.232 0.000 2.470 369 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.286 369 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.286 369 G C -0.627 174.086 174.900 -0.311 0.000 1.115 369 G CA -0.610 44.386 45.100 -0.172 0.000 1.122 369 G HN 0.074 nan 8.290 nan 0.000 0.522 370 F N 0.099 119.995 119.950 -0.091 0.000 2.492 370 F HA 0.637 5.164 4.527 -0.000 0.000 0.327 370 F C -1.547 174.191 175.800 -0.105 0.000 1.079 370 F CA -2.574 55.296 58.000 -0.217 0.000 0.967 370 F CB 1.821 40.745 39.000 -0.127 0.000 1.169 370 F HN 0.002 nan 8.300 nan 0.000 0.472 371 P HA 0.081 nan 4.420 nan 0.000 0.269 371 P C 0.507 177.730 177.300 -0.128 0.000 1.215 371 P CA 0.040 63.172 63.100 0.052 0.000 0.780 371 P CB 0.655 32.459 31.700 0.172 0.000 0.898 372 S N -0.014 115.566 115.700 -0.199 0.000 2.419 372 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 372 S C 1.580 176.114 174.600 -0.111 0.000 1.019 372 S CA 1.925 59.960 58.200 -0.275 0.000 0.982 372 S CB -1.823 61.289 63.200 -0.145 0.000 0.789 372 S HN 0.622 nan 8.310 nan 0.000 0.490 373 T N 0.336 114.875 114.554 -0.024 0.000 2.929 373 T HA 0.043 4.393 4.350 -0.000 0.000 0.271 373 T C 0.853 175.575 174.700 0.036 0.000 1.085 373 T CA 0.670 62.784 62.100 0.025 0.000 1.125 373 T CB -0.855 68.047 68.868 0.056 0.000 0.874 373 T HN 0.270 nan 8.240 nan 0.000 0.494 374 V N 4.396 124.337 119.914 0.045 0.000 2.242 374 V HA 0.116 4.236 4.120 -0.000 0.000 0.242 374 V C 1.752 177.887 176.094 0.069 0.000 1.240 374 V CA -0.365 61.936 62.300 0.001 0.000 1.211 374 V CB -0.364 31.367 31.823 -0.154 0.000 1.338 374 V HN 0.550 nan 8.190 nan 0.000 0.499 375 K N 3.358 123.769 120.400 0.020 0.000 2.432 375 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 375 K C 0.299 176.879 176.600 -0.034 0.000 1.038 375 K CA 0.663 56.968 56.287 0.031 0.000 0.986 375 K CB 0.108 32.630 32.500 0.037 0.000 0.782 375 K HN 0.794 nan 8.250 nan 0.000 0.485 376 N N -0.034 118.605 118.700 -0.102 0.000 3.521 376 N HA 0.151 4.891 4.740 -0.000 0.000 0.228 376 N C -0.931 174.473 175.510 -0.178 0.000 1.328 376 N CA -0.858 52.125 53.050 -0.111 0.000 0.907 376 N CB 0.944 39.423 38.487 -0.013 0.000 1.487 376 N HN 0.057 nan 8.380 nan 0.000 0.503 377 I N -2.404 118.059 120.570 -0.179 0.000 2.947 377 I HA 0.581 4.751 4.170 -0.000 0.000 0.314 377 I C -0.476 175.620 176.117 -0.034 0.000 1.028 377 I CA -0.602 60.583 61.300 -0.193 0.000 1.077 377 I CB 1.473 39.242 38.000 -0.384 0.000 1.274 377 I HN 0.368 nan 8.210 nan 0.000 0.485 378 D N 1.725 122.147 120.400 0.036 0.000 2.422 378 D HA 0.452 5.091 4.640 -0.000 0.000 0.218 378 D C 0.326 176.714 176.300 0.147 0.000 1.047 378 D CA 0.670 54.737 54.000 0.111 0.000 0.885 378 D CB 1.172 42.057 40.800 0.142 0.000 1.035 378 D HN 0.742 nan 8.370 nan 0.000 0.502 379 A N -0.255 122.674 122.820 0.181 0.000 2.540 379 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 379 A C -1.772 175.942 177.584 0.216 0.000 1.083 379 A CA -0.100 52.056 52.037 0.200 0.000 0.650 379 A CB 1.129 20.237 19.000 0.181 0.000 1.292 379 A HN 0.157 nan 8.150 nan 0.000 0.435 380 A N -0.766 122.128 122.820 0.123 0.000 2.577 380 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 380 A C -1.644 175.846 177.584 -0.157 0.000 1.060 380 A CA 0.090 52.037 52.037 -0.150 0.000 0.697 380 A CB 1.202 19.950 19.000 -0.419 0.000 1.281 380 A HN 2.314 nan 8.150 nan 0.000 0.402 381 V N 2.696 122.435 119.914 -0.291 0.000 2.655 381 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 381 V C -1.581 174.405 176.094 -0.179 0.000 1.082 381 V CA -0.611 61.602 62.300 -0.145 0.000 0.899 381 V CB 1.468 33.245 31.823 -0.076 0.000 1.014 381 V HN 1.329 nan 8.190 nan 0.000 0.429 382 F N 6.351 126.174 119.950 -0.212 0.000 2.462 382 F HA 0.452 4.979 4.527 -0.000 0.000 0.360 382 F C 0.548 176.309 175.800 -0.065 0.000 1.134 382 F CA 0.042 57.969 58.000 -0.122 0.000 1.148 382 F CB 0.639 39.689 39.000 0.083 0.000 1.147 382 F HN 0.617 nan 8.300 nan 0.000 0.550 383 E N 6.402 126.332 120.200 -0.449 0.000 1.941 383 E HA -0.015 4.335 4.350 -0.000 0.000 0.275 383 E C 0.934 177.027 176.600 -0.846 0.000 1.113 383 E CA 0.029 56.125 56.400 -0.506 0.000 0.878 383 E CB 0.501 29.992 29.700 -0.349 0.000 1.070 383 E HN 0.916 nan 8.360 nan 0.000 0.399 384 E N 2.486 122.204 120.200 -0.804 0.000 2.338 384 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 384 E C 0.990 177.366 176.600 -0.373 0.000 1.007 384 E CA 1.139 57.087 56.400 -0.753 0.000 0.849 384 E CB 0.141 29.726 29.700 -0.191 0.000 0.774 384 E HN 0.343 nan 8.360 nan 0.000 0.506 385 D N 1.164 121.384 120.400 -0.301 0.000 2.091 385 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 385 D C 2.030 178.249 176.300 -0.134 0.000 0.980 385 D CA 2.553 56.456 54.000 -0.161 0.000 0.831 385 D CB -0.108 40.620 40.800 -0.121 0.000 0.987 385 D HN 0.308 nan 8.370 nan 0.000 0.460 386 T N -3.644 110.808 114.554 -0.170 0.000 3.067 386 T HA 0.262 4.612 4.350 -0.000 0.000 0.257 386 T C 1.702 176.323 174.700 -0.132 0.000 1.105 386 T CA 0.599 62.647 62.100 -0.087 0.000 1.104 386 T CB 0.132 69.002 68.868 0.003 0.000 0.925 386 T HN 0.304 nan 8.240 nan 0.000 0.498 387 G N 1.678 110.314 108.800 -0.272 0.000 2.147 387 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 387 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 387 G C -0.175 174.640 174.900 -0.142 0.000 1.005 387 G CA -0.019 44.957 45.100 -0.207 0.000 0.713 387 G HN 0.598 nan 8.290 nan 0.000 0.515 388 K N 0.313 120.558 120.400 -0.259 0.000 2.259 388 K HA 0.664 4.984 4.320 -0.000 0.000 0.249 388 K C -0.254 176.166 176.600 -0.299 0.000 0.942 388 K CA -0.531 55.600 56.287 -0.260 0.000 0.816 388 K CB 1.765 34.038 32.500 -0.379 0.000 1.155 388 K HN 0.070 nan 8.250 nan 0.000 0.428 389 T N 2.103 116.486 114.554 -0.284 0.000 2.829 389 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 389 T C -0.727 173.529 174.700 -0.740 0.000 0.990 389 T CA -0.336 61.492 62.100 -0.454 0.000 1.028 389 T CB 0.164 68.661 68.868 -0.618 0.000 0.951 389 T HN 0.192 nan 8.240 nan 0.000 0.460 390 Y N 2.081 122.008 120.300 -0.622 0.000 2.331 390 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 390 Y C -0.304 175.063 175.900 -0.890 0.000 0.992 390 Y CA -1.262 56.469 58.100 -0.614 0.000 1.121 390 Y CB 0.650 38.840 38.460 -0.449 0.000 1.184 390 Y HN 0.514 nan 8.280 nan 0.000 0.469 391 F N 3.279 123.029 119.950 -0.334 0.000 2.421 391 F HA 0.507 5.034 4.527 -0.000 0.000 0.337 391 F C -0.766 174.851 175.800 -0.304 0.000 1.105 391 F CA -1.134 56.693 58.000 -0.289 0.000 1.049 391 F CB 0.769 39.660 39.000 -0.183 0.000 1.139 391 F HN 0.244 nan 8.300 nan 0.000 0.479 392 F N 2.420 122.500 119.950 0.216 0.000 2.426 392 F HA 0.608 5.135 4.527 -0.000 0.000 0.348 392 F C -0.455 175.420 175.800 0.125 0.000 1.124 392 F CA -1.005 57.108 58.000 0.189 0.000 1.008 392 F CB 1.542 40.615 39.000 0.122 0.000 1.139 392 F HN -0.011 nan 8.300 nan 0.000 0.452 393 V N 4.181 124.262 119.914 0.278 0.000 2.419 393 V HA 0.636 4.756 4.120 -0.000 0.000 0.287 393 V C 0.499 176.630 176.094 0.061 0.000 1.017 393 V CA -0.239 62.139 62.300 0.131 0.000 0.844 393 V CB 0.527 32.419 31.823 0.115 0.000 1.011 393 V HN 1.112 nan 8.190 nan 0.000 0.429 394 A N 4.886 127.732 122.820 0.044 0.000 5.042 394 A HA -0.310 4.010 4.320 -0.000 0.000 0.334 394 A C 0.783 178.383 177.584 0.028 0.000 1.811 394 A CA 2.372 54.411 52.037 0.003 0.000 0.704 394 A CB -1.449 17.491 19.000 -0.099 0.000 1.410 394 A HN 2.146 nan 8.150 nan 0.000 0.386 395 H N -0.218 118.921 119.070 0.115 0.000 2.562 395 H HA 0.735 5.291 4.556 -0.000 0.000 0.249 395 H C -0.393 175.006 175.328 0.118 0.000 1.195 395 H CA 0.285 56.392 56.048 0.100 0.000 0.938 395 H CB 0.104 29.894 29.762 0.045 0.000 1.891 395 H HN 0.554 nan 8.280 nan 0.000 0.595 396 E N 1.342 121.551 120.200 0.014 0.000 2.234 396 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 396 E C -0.759 175.940 176.600 0.165 0.000 0.877 396 E CA -0.973 55.453 56.400 0.042 0.000 0.758 396 E CB 2.458 32.143 29.700 -0.024 0.000 1.170 396 E HN 0.494 nan 8.360 nan 0.000 0.415 397 C N 2.221 121.599 119.300 0.129 0.000 2.281 397 C HA 0.683 5.143 4.460 -0.000 0.000 0.323 397 C C -0.760 174.320 174.990 0.149 0.000 1.270 397 C CA -0.856 58.235 59.018 0.122 0.000 1.559 397 C CB -0.999 26.918 27.740 0.295 0.000 2.239 397 C HN 0.672 nan 8.230 nan 0.000 0.488 398 W N 2.992 124.333 121.300 0.069 0.000 2.417 398 W HA 0.642 5.302 4.660 0.000 0.000 0.317 398 W C 0.653 176.982 176.519 -0.316 0.000 1.121 398 W CA -0.351 57.031 57.345 0.060 0.000 1.208 398 W CB 0.863 30.445 29.460 0.204 0.000 1.253 398 W HN 0.723 nan 8.180 nan 0.000 0.533 399 R N 2.611 122.765 120.500 -0.576 0.000 2.514 399 R HA 0.417 4.757 4.340 -0.000 0.000 0.301 399 R C -1.799 174.330 176.300 -0.285 0.000 0.962 399 R CA -0.931 54.670 56.100 -0.831 0.000 0.882 399 R CB 1.196 30.631 30.300 -1.441 0.000 1.143 399 R HN 0.591 nan 8.270 nan 0.000 0.452 400 Y N 3.105 123.195 120.300 -0.350 0.000 2.327 400 Y HA 0.182 4.732 4.550 -0.000 0.000 0.325 400 Y C -1.045 174.804 175.900 -0.085 0.000 0.999 400 Y CA -1.363 56.676 58.100 -0.102 0.000 1.195 400 Y CB 1.316 39.837 38.460 0.101 0.000 1.132 400 Y HN 0.640 nan 8.280 nan 0.000 0.455 401 D N 4.530 124.647 120.400 -0.472 0.000 2.385 401 D HA -0.001 4.639 4.640 -0.000 0.000 0.260 401 D C 1.136 177.055 176.300 -0.635 0.000 1.326 401 D CA 0.578 54.338 54.000 -0.400 0.000 1.023 401 D CB 0.684 41.335 40.800 -0.247 0.000 1.083 401 D HN 0.750 nan 8.370 nan 0.000 0.517 402 E N 2.833 122.810 120.200 -0.372 0.000 2.070 402 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 402 E C 1.761 178.317 176.600 -0.073 0.000 1.004 402 E CA 1.954 58.275 56.400 -0.132 0.000 0.805 402 E CB -0.779 29.065 29.700 0.241 0.000 0.744 402 E HN 0.649 nan 8.360 nan 0.000 0.451 403 Y N -1.373 118.903 120.300 -0.039 0.000 2.716 403 Y HA 0.179 4.729 4.550 -0.000 0.000 0.302 403 Y C 2.074 177.950 175.900 -0.039 0.000 1.160 403 Y CA 1.933 60.028 58.100 -0.009 0.000 1.362 403 Y CB -1.178 37.289 38.460 0.011 0.000 0.988 403 Y HN 0.305 nan 8.280 nan 0.000 0.546 404 K N -3.491 116.847 120.400 -0.103 0.000 2.604 404 K HA 0.470 4.790 4.320 -0.000 0.000 0.201 404 K C 1.223 177.774 176.600 -0.082 0.000 1.733 404 K CA 1.436 57.677 56.287 -0.076 0.000 1.115 404 K CB -0.488 31.970 32.500 -0.071 0.000 1.532 404 K HN 1.933 nan 8.250 nan 0.000 0.595 405 Q N -0.585 119.088 119.800 -0.210 0.000 2.430 405 Q HA -0.133 4.207 4.340 -0.000 0.000 0.226 405 Q C 0.513 176.495 176.000 -0.030 0.000 0.681 405 Q CA 1.272 57.030 55.803 -0.075 0.000 1.295 405 Q CB -3.252 25.566 28.738 0.134 0.000 1.294 405 Q HN 1.472 nan 8.270 nan 0.000 0.805 406 S N 1.581 117.193 115.700 -0.147 0.000 2.423 406 S HA 0.617 5.087 4.470 -0.000 0.000 0.302 406 S C 0.489 175.078 174.600 -0.017 0.000 1.143 406 S CA -0.510 57.662 58.200 -0.047 0.000 1.080 406 S CB 0.443 63.612 63.200 -0.053 0.000 1.081 406 S HN 0.573 nan 8.310 nan 0.000 0.522 407 M N 4.021 123.703 119.600 0.137 0.000 2.427 407 M HA 0.069 4.549 4.480 -0.000 0.000 0.345 407 M C -0.136 176.257 176.300 0.154 0.000 1.653 407 M CA -0.186 55.248 55.300 0.224 0.000 1.138 407 M CB -0.784 31.972 32.600 0.260 0.000 1.995 407 M HN 0.516 nan 8.290 nan 0.000 0.459 408 D N 2.946 123.402 120.400 0.093 0.000 2.472 408 D HA -0.015 4.625 4.640 -0.000 0.000 0.237 408 D C 0.296 176.738 176.300 0.237 0.000 1.141 408 D CA 0.577 54.647 54.000 0.117 0.000 0.875 408 D CB 0.373 41.202 40.800 0.049 0.000 1.192 408 D HN 0.533 nan 8.370 nan 0.000 0.450 409 T N 2.494 117.149 114.554 0.168 0.000 2.417 409 T HA 0.139 4.489 4.350 -0.000 0.000 0.202 409 T C 1.441 176.200 174.700 0.098 0.000 1.204 409 T CA 0.815 62.985 62.100 0.117 0.000 3.616 409 T CB -1.000 67.908 68.868 0.065 0.000 0.734 409 T HN 0.686 nan 8.240 nan 0.000 0.256 410 G N 2.696 111.562 108.800 0.111 0.000 5.155 410 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.239 410 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.239 410 G C 0.509 175.415 174.900 0.010 0.000 1.409 410 G CA 0.652 45.784 45.100 0.054 0.000 0.927 410 G HN 0.903 nan 8.290 nan 0.000 0.710 411 Y N 0.469 120.663 120.300 -0.178 0.000 4.819 411 Y HA -0.173 4.377 4.550 -0.000 0.000 0.230 411 Y C -1.729 173.748 175.900 -0.704 0.000 1.009 411 Y CA 1.772 59.687 58.100 -0.308 0.000 1.971 411 Y CB -1.653 36.724 38.460 -0.138 0.000 1.587 411 Y HN 0.512 nan 8.280 nan 0.000 0.587 412 P HA 0.171 nan 4.420 nan 0.000 0.266 412 P C -0.281 176.771 177.300 -0.414 0.000 1.586 412 P CA 0.352 62.898 63.100 -0.924 0.000 1.088 412 P CB 0.596 31.902 31.700 -0.657 0.000 1.584 413 K N 1.961 122.180 120.400 -0.300 0.000 2.210 413 K HA 0.537 4.857 4.320 -0.000 0.000 0.236 413 K C 0.268 176.845 176.600 -0.039 0.000 1.016 413 K CA -0.980 55.197 56.287 -0.183 0.000 0.913 413 K CB 0.910 33.259 32.500 -0.250 0.000 1.141 413 K HN 0.254 nan 8.250 nan 0.000 0.462 414 M N 2.580 122.170 119.600 -0.016 0.000 2.105 414 M HA 0.133 4.613 4.480 -0.000 0.000 0.350 414 M C 1.188 177.533 176.300 0.076 0.000 1.308 414 M CA 0.229 55.564 55.300 0.059 0.000 1.108 414 M CB 0.318 32.925 32.600 0.012 0.000 1.622 414 M HN 0.627 nan 8.290 nan 0.000 0.468 415 I N 2.542 123.204 120.570 0.155 0.000 2.185 415 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 415 I C 2.307 178.469 176.117 0.074 0.000 1.088 415 I CA 1.679 63.097 61.300 0.197 0.000 1.347 415 I CB -0.387 37.744 38.000 0.219 0.000 1.041 415 I HN 0.815 nan 8.210 nan 0.000 0.415 416 A N 1.139 123.974 122.820 0.026 0.000 1.978 416 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 416 A C 2.219 179.779 177.584 -0.040 0.000 1.170 416 A CA 2.197 54.220 52.037 -0.024 0.000 0.636 416 A CB -0.648 18.332 19.000 -0.033 0.000 0.810 416 A HN 0.731 nan 8.150 nan 0.000 0.448 417 E N -1.748 118.425 120.200 -0.046 0.000 2.276 417 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 417 E C 1.593 178.118 176.600 -0.125 0.000 0.983 417 E CA 0.470 56.824 56.400 -0.077 0.000 0.861 417 E CB -0.171 29.481 29.700 -0.081 0.000 0.817 417 E HN 0.401 nan 8.360 nan 0.000 0.485 418 E N 0.588 120.704 120.200 -0.140 0.000 2.021 418 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 418 E C -0.128 176.065 176.600 -0.679 0.000 0.980 418 E CA 0.812 57.002 56.400 -0.351 0.000 0.803 418 E CB 0.091 29.663 29.700 -0.213 0.000 0.766 418 E HN 0.245 nan 8.360 nan 0.000 0.449 419 F N 1.136 121.002 119.950 -0.140 0.000 2.451 419 F HA 0.322 4.849 4.527 -0.000 0.000 0.367 419 F C -2.243 173.444 175.800 -0.189 0.000 1.100 419 F CA -2.621 55.179 58.000 -0.333 0.000 1.171 419 F CB 1.244 39.763 39.000 -0.801 0.000 1.405 419 F HN -0.237 nan 8.300 nan 0.000 0.482 420 P HA 0.157 nan 4.420 nan 0.000 0.258 420 P C 0.913 178.231 177.300 0.029 0.000 1.187 420 P CA 1.083 64.213 63.100 0.050 0.000 0.767 420 P CB 0.563 32.288 31.700 0.041 0.000 0.770 421 G N 3.347 112.108 108.800 -0.066 0.000 2.213 421 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 421 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 421 G C 0.727 175.466 174.900 -0.268 0.000 0.992 421 G CA 0.283 45.321 45.100 -0.104 0.000 0.632 421 G HN 0.595 nan 8.290 nan 0.000 0.511 422 I N -1.531 118.785 120.570 -0.422 0.000 2.584 422 I HA 0.542 4.712 4.170 -0.000 0.000 0.255 422 I C 1.308 177.154 176.117 -0.451 0.000 1.145 422 I CA 1.441 62.260 61.300 -0.801 0.000 1.462 422 I CB 0.234 37.667 38.000 -0.945 0.000 1.102 422 I HN 1.377 nan 8.210 nan 0.000 0.433 423 G N 1.413 110.055 108.800 -0.262 0.000 2.225 423 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.203 423 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.203 423 G C -0.313 174.520 174.900 -0.112 0.000 1.335 423 G CA 0.127 45.135 45.100 -0.154 0.000 1.183 423 G HN 0.270 nan 8.290 nan 0.000 0.488 424 N N -0.093 118.545 118.700 -0.104 0.000 2.197 424 N HA 0.307 5.047 4.740 -0.000 0.000 0.201 424 N C 0.135 175.646 175.510 0.003 0.000 1.148 424 N CA 0.431 53.467 53.050 -0.023 0.000 0.883 424 N CB 0.439 38.914 38.487 -0.020 0.000 1.012 424 N HN 0.513 nan 8.380 nan 0.000 0.507 425 K N 0.117 120.433 120.400 -0.141 0.000 2.597 425 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 425 K C -2.002 174.472 176.600 -0.209 0.000 0.975 425 K CA -0.642 55.574 56.287 -0.119 0.000 0.867 425 K CB 1.848 34.288 32.500 -0.100 0.000 1.465 425 K HN -0.262 nan 8.250 nan 0.000 0.417 426 V N 2.022 121.899 119.914 -0.063 0.000 2.735 426 V HA 0.265 4.385 4.120 -0.000 0.000 0.310 426 V C -0.451 175.734 176.094 0.152 0.000 1.061 426 V CA -0.626 61.667 62.300 -0.012 0.000 0.913 426 V CB 1.804 33.468 31.823 -0.264 0.000 1.005 426 V HN 0.894 nan 8.190 nan 0.000 0.428 427 D N 1.701 122.273 120.400 0.286 0.000 2.269 427 D HA 0.481 5.121 4.640 -0.000 0.000 0.220 427 D C 0.510 176.968 176.300 0.265 0.000 0.962 427 D CA 1.600 55.785 54.000 0.309 0.000 0.884 427 D CB 0.584 41.614 40.800 0.384 0.000 1.023 427 D HN 0.824 nan 8.370 nan 0.000 0.484 428 A N -0.599 122.400 122.820 0.297 0.000 2.605 428 A HA 0.616 4.936 4.320 -0.000 0.000 0.294 428 A C -1.783 175.957 177.584 0.260 0.000 1.062 428 A CA -0.519 51.655 52.037 0.230 0.000 0.682 428 A CB 1.559 20.654 19.000 0.159 0.000 1.278 428 A HN 0.040 nan 8.150 nan 0.000 0.410 429 V N 1.655 121.634 119.914 0.109 0.000 3.048 429 V HA 0.922 5.042 4.120 -0.000 0.000 0.303 429 V C -1.832 174.255 176.094 -0.012 0.000 1.214 429 V CA -0.570 61.658 62.300 -0.121 0.000 0.984 429 V CB 2.011 33.474 31.823 -0.599 0.000 1.054 429 V HN 1.892 nan 8.190 nan 0.000 0.430 430 F N 2.064 121.944 119.950 -0.117 0.000 2.715 430 F HA 0.717 5.244 4.527 -0.000 0.000 0.318 430 F C -0.937 174.843 175.800 -0.034 0.000 1.141 430 F CA -0.888 57.058 58.000 -0.089 0.000 0.950 430 F CB 1.885 40.799 39.000 -0.145 0.000 1.374 430 F HN 0.580 nan 8.300 nan 0.000 0.477 431 Q N 2.362 122.325 119.800 0.272 0.000 2.339 431 Q HA 0.417 4.757 4.340 -0.000 0.000 0.268 431 Q C -1.682 174.535 176.000 0.363 0.000 1.027 431 Q CA -0.664 55.250 55.803 0.185 0.000 0.759 431 Q CB 1.695 30.455 28.738 0.036 0.000 1.244 431 Q HN 0.795 nan 8.270 nan 0.000 0.464 432 K N 3.289 124.002 120.400 0.522 0.000 2.427 432 K HA 0.228 4.548 4.320 -0.000 0.000 0.252 432 K C -0.956 175.963 176.600 0.531 0.000 0.931 432 K CA -0.379 56.210 56.287 0.503 0.000 0.793 432 K CB 1.102 33.935 32.500 0.555 0.000 1.211 432 K HN 0.636 nan 8.250 nan 0.000 0.426 433 D N 2.667 123.267 120.400 0.333 0.000 2.911 433 D HA -0.223 4.417 4.640 -0.000 0.000 0.227 433 D C 0.714 176.997 176.300 -0.029 0.000 1.164 433 D CA 1.746 55.901 54.000 0.258 0.000 0.782 433 D CB -1.265 39.831 40.800 0.494 0.000 1.094 433 D HN 1.053 nan 8.370 nan 0.000 0.425 434 G N -1.281 107.484 108.800 -0.060 0.000 2.299 434 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.237 434 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.237 434 G C 0.333 175.047 174.900 -0.309 0.000 1.027 434 G CA 0.246 45.197 45.100 -0.249 0.000 0.619 434 G HN 0.366 nan 8.290 nan 0.000 0.513 435 F N 1.064 121.078 119.950 0.105 0.000 2.403 435 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 435 F C 1.140 176.868 175.800 -0.121 0.000 1.176 435 F CA -0.524 57.460 58.000 -0.026 0.000 1.206 435 F CB 0.545 39.426 39.000 -0.199 0.000 1.235 435 F HN 0.004 nan 8.300 nan 0.000 0.565 436 L N 1.558 122.756 121.223 -0.042 0.000 2.329 436 L HA 0.377 4.717 4.340 -0.000 0.000 0.279 436 L C -1.376 175.129 176.870 -0.608 0.000 1.014 436 L CA -0.888 53.768 54.840 -0.306 0.000 0.814 436 L CB 1.342 43.192 42.059 -0.347 0.000 1.257 436 L HN 0.491 nan 8.230 nan 0.000 0.424 437 Y N 2.313 122.232 120.300 -0.635 0.000 2.417 437 Y HA 0.381 4.931 4.550 -0.000 0.000 0.336 437 Y C -0.339 175.156 175.900 -0.675 0.000 0.961 437 Y CA -0.340 57.391 58.100 -0.614 0.000 1.215 437 Y CB 0.875 38.805 38.460 -0.882 0.000 1.120 437 Y HN 0.286 nan 8.280 nan 0.000 0.499 438 F N 3.626 123.420 119.950 -0.259 0.000 2.404 438 F HA 0.443 4.970 4.527 -0.000 0.000 0.345 438 F C -0.502 175.190 175.800 -0.179 0.000 1.110 438 F CA -0.765 57.113 58.000 -0.204 0.000 1.130 438 F CB 0.504 39.363 39.000 -0.235 0.000 1.129 438 F HN 0.255 nan 8.300 nan 0.000 0.500 439 F N 1.928 122.047 119.950 0.281 0.000 2.480 439 F HA 0.449 4.976 4.527 0.000 0.000 0.329 439 F C -0.339 175.685 175.800 0.373 0.000 1.091 439 F CA -0.759 57.425 58.000 0.307 0.000 0.972 439 F CB 1.480 40.650 39.000 0.283 0.000 1.150 439 F HN 0.387 nan 8.300 nan 0.000 0.467 440 H N 1.511 120.795 119.070 0.357 0.000 3.287 440 H HA 0.481 5.037 4.556 -0.000 0.000 0.329 440 H C 0.036 175.489 175.328 0.208 0.000 1.130 440 H CA -0.086 56.128 56.048 0.276 0.000 1.593 440 H CB 0.575 30.495 29.762 0.264 0.000 1.916 440 H HN 0.823 nan 8.280 nan 0.000 0.503 441 G N 2.760 111.455 108.800 -0.176 0.000 2.531 441 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.274 441 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.274 441 G C 1.103 176.004 174.900 0.002 0.000 1.159 441 G CA 0.898 45.891 45.100 -0.179 0.000 0.969 441 G HN 1.231 nan 8.290 nan 0.000 0.554 442 T N -0.752 113.785 114.554 -0.029 0.000 3.086 442 T HA 0.415 4.765 4.350 -0.000 0.000 0.250 442 T C 0.885 175.601 174.700 0.027 0.000 1.074 442 T CA 1.079 63.192 62.100 0.022 0.000 0.988 442 T CB -0.143 68.716 68.868 -0.016 0.000 0.988 442 T HN 1.026 nan 8.240 nan 0.000 0.530 443 R N 1.440 121.922 120.500 -0.031 0.000 2.562 443 R HA 0.643 4.983 4.340 -0.000 0.000 0.298 443 R C -0.756 175.366 176.300 -0.297 0.000 0.961 443 R CA -0.978 55.017 56.100 -0.175 0.000 0.881 443 R CB 1.060 31.193 30.300 -0.279 0.000 1.159 443 R HN 0.401 nan 8.270 nan 0.000 0.450 444 Q N 1.932 121.486 119.800 -0.409 0.000 2.394 444 Q HA 0.414 4.754 4.340 -0.000 0.000 0.273 444 Q C -1.576 174.159 176.000 -0.441 0.000 1.089 444 Q CA -1.067 54.419 55.803 -0.528 0.000 0.812 444 Q CB 1.882 30.162 28.738 -0.763 0.000 1.353 444 Q HN 0.672 nan 8.270 nan 0.000 0.438 445 Y N 0.314 120.540 120.300 -0.124 0.000 2.341 445 Y HA 0.263 4.812 4.550 -0.000 0.000 0.338 445 Y C -0.357 175.516 175.900 -0.045 0.000 0.965 445 Y CA -0.921 57.163 58.100 -0.026 0.000 1.108 445 Y CB 2.056 40.547 38.460 0.051 0.000 1.180 445 Y HN 0.670 nan 8.280 nan 0.000 0.458 446 Q N 4.080 123.907 119.800 0.045 0.000 2.314 446 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 446 Q C -1.788 174.213 176.000 0.001 0.000 0.975 446 Q CA -0.299 55.388 55.803 -0.193 0.000 0.933 446 Q CB 0.490 29.073 28.738 -0.260 0.000 1.195 446 Q HN 0.705 nan 8.270 nan 0.000 0.426 447 F N 3.505 123.405 119.950 -0.083 0.000 2.469 447 F HA 0.290 4.817 4.527 -0.000 0.000 0.332 447 F C -0.490 175.443 175.800 0.222 0.000 1.103 447 F CA -0.889 57.178 58.000 0.111 0.000 0.979 447 F CB 1.503 40.665 39.000 0.270 0.000 1.137 447 F HN 0.534 nan 8.300 nan 0.000 0.463 448 D N 5.814 126.137 120.400 -0.128 0.000 2.396 448 D HA 0.013 4.653 4.640 -0.000 0.000 0.225 448 D C 0.719 177.065 176.300 0.076 0.000 1.121 448 D CA -0.183 53.876 54.000 0.099 0.000 0.853 448 D CB 0.627 41.434 40.800 0.011 0.000 1.043 448 D HN 0.646 nan 8.370 nan 0.000 0.500 449 F N 4.393 124.498 119.950 0.260 0.000 2.333 449 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 449 F C 1.459 177.362 175.800 0.172 0.000 1.083 449 F CA 1.214 59.443 58.000 0.383 0.000 1.395 449 F CB 0.379 39.530 39.000 0.253 0.000 1.056 449 F HN 0.233 nan 8.300 nan 0.000 0.529 450 K N -0.709 119.740 120.400 0.082 0.000 2.262 450 K HA 0.054 4.374 4.320 -0.000 0.000 0.200 450 K C 1.711 178.254 176.600 -0.095 0.000 1.049 450 K CA 1.332 57.612 56.287 -0.012 0.000 0.979 450 K CB -0.555 31.978 32.500 0.054 0.000 0.773 450 K HN 0.352 nan 8.250 nan 0.000 0.474 451 T N -2.165 112.317 114.554 -0.119 0.000 3.044 451 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 451 T C -0.043 174.525 174.700 -0.220 0.000 1.019 451 T CA -0.554 61.460 62.100 -0.143 0.000 0.921 451 T CB -0.000 68.802 68.868 -0.110 0.000 1.053 451 T HN -0.110 nan 8.240 nan 0.000 0.533 452 K N 1.994 122.218 120.400 -0.295 0.000 3.156 452 K HA -0.184 4.136 4.320 -0.000 0.000 0.266 452 K C -0.156 176.171 176.600 -0.454 0.000 0.966 452 K CA 0.894 57.000 56.287 -0.301 0.000 0.719 452 K CB -1.633 30.794 32.500 -0.121 0.000 1.333 452 K HN 0.908 nan 8.250 nan 0.000 0.468 453 R N -1.043 118.974 120.500 -0.805 0.000 2.584 453 R HA 0.459 4.799 4.340 -0.000 0.000 0.276 453 R C -0.248 175.701 176.300 -0.585 0.000 1.046 453 R CA -1.009 54.776 56.100 -0.526 0.000 0.906 453 R CB 0.975 31.118 30.300 -0.261 0.000 1.215 453 R HN 0.021 nan 8.270 nan 0.000 0.449 454 I N 4.437 124.833 120.570 -0.289 0.000 2.668 454 I HA -0.106 4.064 4.170 -0.000 0.000 0.285 454 I C 1.354 177.415 176.117 -0.093 0.000 1.168 454 I CA 0.070 61.320 61.300 -0.083 0.000 1.424 454 I CB 0.606 38.645 38.000 0.065 0.000 1.377 454 I HN 0.610 nan 8.210 nan 0.000 0.560 455 L N 4.847 126.014 121.223 -0.093 0.000 2.200 455 L HA 0.107 4.447 4.340 -0.000 0.000 0.200 455 L C 0.981 177.804 176.870 -0.079 0.000 1.072 455 L CA 0.711 55.490 54.840 -0.102 0.000 0.787 455 L CB -0.492 41.474 42.059 -0.156 0.000 0.957 455 L HN 0.745 nan 8.230 nan 0.000 0.459 456 T N -2.430 112.081 114.554 -0.072 0.000 2.864 456 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 456 T C -1.162 173.525 174.700 -0.021 0.000 1.166 456 T CA -0.624 61.444 62.100 -0.055 0.000 1.007 456 T CB 2.541 71.356 68.868 -0.089 0.000 1.219 456 T HN -0.091 nan 8.240 nan 0.000 0.506 457 L N 1.241 122.440 121.223 -0.040 0.000 2.341 457 L HA 0.713 5.053 4.340 -0.000 0.000 0.278 457 L C -0.419 176.385 176.870 -0.111 0.000 1.005 457 L CA -0.153 54.633 54.840 -0.090 0.000 0.818 457 L CB 1.594 43.602 42.059 -0.085 0.000 1.259 457 L HN 0.801 nan 8.230 nan 0.000 0.418 458 Q N 2.155 121.871 119.800 -0.141 0.000 2.683 458 Q HA 0.483 4.823 4.340 -0.000 0.000 0.302 458 Q C -1.078 174.857 176.000 -0.108 0.000 1.042 458 Q CA -0.993 54.742 55.803 -0.114 0.000 0.773 458 Q CB 2.341 31.011 28.738 -0.114 0.000 1.508 458 Q HN 0.555 nan 8.270 nan 0.000 0.459 459 K N -0.266 120.098 120.400 -0.059 0.000 2.102 459 K HA 0.407 4.727 4.320 -0.000 0.000 0.244 459 K C 0.845 177.501 176.600 0.093 0.000 1.021 459 K CA 0.332 56.616 56.287 -0.006 0.000 0.913 459 K CB 0.487 32.989 32.500 0.004 0.000 1.062 459 K HN 0.654 nan 8.250 nan 0.000 0.485 460 A N 1.363 124.307 122.820 0.208 0.000 2.015 460 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 460 A C 1.369 179.163 177.584 0.351 0.000 1.163 460 A CA 1.795 54.151 52.037 0.531 0.000 0.646 460 A CB -0.726 18.634 19.000 0.600 0.000 0.806 460 A HN 0.843 nan 8.150 nan 0.000 0.448 461 N N 0.238 119.008 118.700 0.117 0.000 2.383 461 N HA -0.053 4.687 4.740 -0.000 0.000 0.192 461 N C 1.109 176.571 175.510 -0.081 0.000 1.141 461 N CA 1.172 54.166 53.050 -0.092 0.000 0.851 461 N CB -0.764 37.779 38.487 0.092 0.000 0.976 461 N HN 0.383 nan 8.380 nan 0.000 0.465 462 S N -0.698 114.979 115.700 -0.039 0.000 2.383 462 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 462 S C 1.267 175.793 174.600 -0.123 0.000 1.030 462 S CA 0.620 58.747 58.200 -0.121 0.000 1.002 462 S CB -0.988 62.069 63.200 -0.239 0.000 0.829 462 S HN 0.533 nan 8.310 nan 0.000 0.467 463 W N 0.375 121.618 121.300 -0.094 0.000 2.699 463 W HA 0.348 5.008 4.660 -0.000 0.000 0.249 463 W C 0.877 177.448 176.519 0.088 0.000 1.280 463 W CA -0.655 56.674 57.345 -0.026 0.000 1.345 463 W CB -0.499 28.968 29.460 0.013 0.000 1.128 463 W HN 0.178 nan 8.180 nan 0.000 0.642 464 F N 1.522 121.511 119.950 0.066 0.000 2.769 464 F HA 0.043 4.570 4.527 -0.000 0.000 0.304 464 F C 0.724 176.525 175.800 0.001 0.000 1.158 464 F CA -0.290 57.691 58.000 -0.031 0.000 1.398 464 F CB -1.429 37.526 39.000 -0.076 0.000 1.094 464 F HN -0.010 nan 8.300 nan 0.000 0.553 465 N N -1.419 117.402 118.700 0.202 0.000 2.714 465 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 465 N C 0.120 175.684 175.510 0.091 0.000 1.117 465 N CA 0.709 53.831 53.050 0.119 0.000 0.719 465 N CB -1.746 36.805 38.487 0.107 0.000 1.081 465 N HN 0.199 nan 8.380 nan 0.000 0.557 466 c N 0.000 118.663 118.600 0.106 0.000 2.653 466 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 466 c CA 0.000 56.374 56.329 0.076 0.000 1.963 466 c CB 0.000 42.572 42.510 0.103 0.000 2.134 466 c HN 0.000 nan 8.230 nan 0.000 0.568