REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i6w_1_A DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLGXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFXX XXXXXXXXXX XXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.330 177.300 0.050 0.000 1.155 92 P CA 0.000 63.117 63.100 0.029 0.000 0.800 92 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 93 W N 1.636 122.949 121.300 0.021 0.000 2.942 93 W HA 0.651 5.322 4.660 0.018 0.000 0.263 93 W C -0.464 176.057 176.519 0.003 0.000 1.296 93 W CA 0.383 57.733 57.345 0.009 0.000 1.504 93 W CB -0.088 29.383 29.460 0.018 0.000 1.096 93 W HN 0.442 nan 8.180 nan 0.000 0.639 94 A N 1.386 123.891 122.820 -0.526 0.000 2.574 94 A HA 0.725 5.056 4.320 0.019 0.000 0.297 94 A C -1.162 176.137 177.584 -0.475 0.000 1.062 94 A CA -0.990 50.710 52.037 -0.560 0.000 0.686 94 A CB 1.454 20.011 19.000 -0.738 0.000 1.285 94 A HN 0.118 nan 8.150 nan 0.000 0.403 95 R N 0.848 121.144 120.500 -0.339 0.000 2.514 95 R HA 0.645 4.996 4.340 0.019 0.000 0.301 95 R C -1.348 174.907 176.300 -0.075 0.000 0.962 95 R CA -0.530 55.496 56.100 -0.123 0.000 0.882 95 R CB 1.604 31.998 30.300 0.157 0.000 1.143 95 R HN 0.647 nan 8.270 nan 0.000 0.452 96 L N 2.886 124.057 121.223 -0.088 0.000 2.305 96 L HA 0.388 4.739 4.340 0.019 0.000 0.284 96 L C -0.684 176.249 176.870 0.105 0.000 1.013 96 L CA -0.519 54.287 54.840 -0.057 0.000 0.819 96 L CB 1.430 43.240 42.059 -0.415 0.000 1.227 96 L HN 0.457 nan 8.230 nan 0.000 0.417 97 W N 3.930 125.335 121.300 0.175 0.000 2.294 97 W HA 0.513 5.184 4.660 0.018 0.000 0.314 97 W C 0.004 176.718 176.519 0.325 0.000 1.044 97 W CA -0.897 56.592 57.345 0.240 0.000 1.284 97 W CB 1.753 31.363 29.460 0.251 0.000 1.231 97 W HN 0.526 nan 8.180 nan 0.000 0.419 98 A N 4.827 127.873 122.820 0.376 0.000 2.498 98 A HA 0.251 4.583 4.320 0.019 0.000 0.239 98 A C 0.201 177.930 177.584 0.241 0.000 1.068 98 A CA 0.386 52.613 52.037 0.317 0.000 0.766 98 A CB 0.693 19.891 19.000 0.330 0.000 1.003 98 A HN 0.802 nan 8.150 nan 0.000 0.497 99 L N 0.378 121.641 121.223 0.068 0.000 3.086 99 L HA 0.217 4.569 4.340 0.019 0.000 0.274 99 L C 0.544 177.449 176.870 0.059 0.000 1.184 99 L CA 0.298 55.183 54.840 0.074 0.000 1.002 99 L CB 0.123 42.187 42.059 0.007 0.000 1.383 99 L HN 0.777 nan 8.230 nan 0.000 0.582 100 Q N -0.943 118.916 119.800 0.099 0.000 2.456 100 Q HA 0.206 4.557 4.340 0.019 0.000 0.283 100 Q C -0.418 175.717 176.000 0.225 0.000 1.084 100 Q CA -0.727 55.178 55.803 0.171 0.000 0.801 100 Q CB 2.432 31.310 28.738 0.234 0.000 1.434 100 Q HN -0.083 nan 8.270 nan 0.000 0.419 101 D N 0.862 121.349 120.400 0.146 0.000 2.104 101 D HA -0.149 4.503 4.640 0.019 0.000 0.194 101 D C 1.730 178.069 176.300 0.066 0.000 0.994 101 D CA 1.810 55.869 54.000 0.097 0.000 0.830 101 D CB -0.216 40.617 40.800 0.055 0.000 0.959 101 D HN 0.799 nan 8.370 nan 0.000 0.452 102 G N -0.681 108.111 108.800 -0.012 0.000 2.499 102 G HA2 -0.170 3.802 3.960 0.019 0.000 0.221 102 G HA3 -0.170 3.802 3.960 0.019 0.000 0.221 102 G C 0.185 174.921 174.900 -0.274 0.000 1.109 102 G CA 0.358 45.330 45.100 -0.213 0.000 0.749 102 G HN 0.149 nan 8.290 nan 0.000 0.568 103 F N 0.405 120.415 119.950 0.100 0.000 2.397 103 F HA 0.667 5.206 4.527 0.020 0.000 0.331 103 F C 0.558 176.504 175.800 0.243 0.000 1.090 103 F CA -0.904 57.229 58.000 0.221 0.000 1.065 103 F CB 1.773 40.831 39.000 0.097 0.000 1.184 103 F HN 0.090 nan 8.300 nan 0.000 0.499 104 A N 2.458 125.610 122.820 0.553 0.000 2.311 104 A HA 0.505 4.837 4.320 0.019 0.000 0.334 104 A C -0.482 177.353 177.584 0.419 0.000 1.139 104 A CA -0.918 51.320 52.037 0.334 0.000 0.830 104 A CB 0.511 19.605 19.000 0.157 0.000 1.234 104 A HN 0.885 nan 8.150 nan 0.000 0.483 105 N N -0.780 117.989 118.700 0.115 0.000 2.453 105 N HA 0.388 5.140 4.740 0.019 0.000 0.253 105 N C -0.874 174.636 175.510 -0.001 0.000 1.252 105 N CA -0.040 52.976 53.050 -0.057 0.000 0.917 105 N CB 0.645 38.850 38.487 -0.470 0.000 1.117 105 N HN 0.502 nan 8.380 nan 0.000 0.442 106 L N 0.733 121.897 121.223 -0.099 0.000 2.410 106 L HA 0.321 4.673 4.340 0.019 0.000 0.270 106 L C -0.964 175.753 176.870 -0.256 0.000 0.983 106 L CA -0.454 54.300 54.840 -0.143 0.000 0.822 106 L CB 1.707 43.684 42.059 -0.137 0.000 1.285 106 L HN 0.454 nan 8.230 nan 0.000 0.409 107 E N 3.834 123.885 120.200 -0.248 0.000 2.167 107 E HA 0.260 4.622 4.350 0.019 0.000 0.284 107 E C -1.154 175.224 176.600 -0.370 0.000 1.016 107 E CA -0.422 55.822 56.400 -0.260 0.000 0.817 107 E CB 1.220 30.825 29.700 -0.158 0.000 1.080 107 E HN 0.602 nan 8.360 nan 0.000 0.397 108 C N 4.058 123.045 119.300 -0.523 0.000 2.225 108 C HA 0.204 4.676 4.460 0.019 0.000 0.328 108 C C 1.635 176.359 174.990 -0.443 0.000 1.187 108 C CA -0.498 58.127 59.018 -0.655 0.000 1.665 108 C CB -0.568 26.454 27.740 -1.196 0.000 2.253 108 C HN 0.613 nan 8.230 nan 0.000 0.497 109 V N 2.131 122.138 119.914 0.155 0.000 3.151 109 V HA 0.089 4.220 4.120 0.019 0.000 0.241 109 V C 1.197 177.616 176.094 0.541 0.000 1.173 109 V CA 0.577 63.056 62.300 0.297 0.000 1.154 109 V CB -0.474 31.460 31.823 0.185 0.000 0.898 109 V HN 0.771 nan 8.190 nan 0.000 0.473 110 N N 1.069 120.089 118.700 0.534 0.000 2.424 110 N HA 0.053 4.805 4.740 0.019 0.000 0.257 110 N C 0.421 176.178 175.510 0.412 0.000 1.250 110 N CA 0.090 53.290 53.050 0.251 0.000 0.946 110 N CB 1.310 39.684 38.487 -0.188 0.000 1.175 110 N HN 0.088 nan 8.380 nan 0.000 0.477 111 D N -0.304 120.193 120.400 0.161 0.000 2.317 111 D HA -0.016 4.635 4.640 0.019 0.000 0.211 111 D C -0.192 176.225 176.300 0.196 0.000 0.966 111 D CA 1.043 55.125 54.000 0.137 0.000 0.876 111 D CB 0.170 41.000 40.800 0.051 0.000 0.927 111 D HN 0.420 nan 8.370 nan 0.000 0.519 112 N N -0.469 118.248 118.700 0.029 0.000 2.308 112 N HA 0.096 4.847 4.740 0.019 0.000 0.283 112 N C -1.963 173.382 175.510 -0.275 0.000 1.105 112 N CA -0.289 52.775 53.050 0.024 0.000 0.840 112 N CB 1.363 39.823 38.487 -0.045 0.000 1.633 112 N HN -0.228 nan 8.380 nan 0.000 0.476 113 Y N 0.982 121.366 120.300 0.141 0.000 2.331 113 Y HA 0.364 4.924 4.550 0.018 0.000 0.326 113 Y C -0.882 174.990 175.900 -0.046 0.000 1.020 113 Y CA -0.738 57.384 58.100 0.037 0.000 1.136 113 Y CB 1.263 39.754 38.460 0.052 0.000 1.157 113 Y HN 0.403 nan 8.280 nan 0.000 0.444 114 W N 3.977 125.277 121.300 0.000 0.000 2.365 114 W HA 0.607 5.280 4.660 0.021 0.000 0.316 114 W C -1.134 175.200 176.519 -0.308 0.000 1.164 114 W CA -0.422 56.902 57.345 -0.035 0.000 1.204 114 W CB 0.851 30.267 29.460 -0.073 0.000 1.213 114 W HN 0.265 nan 8.180 nan 0.000 0.539 115 F N 2.210 122.099 119.950 -0.103 0.000 2.520 115 F HA 0.841 5.379 4.527 0.019 0.000 0.322 115 F C 0.746 176.301 175.800 -0.408 0.000 1.103 115 F CA -1.019 56.738 58.000 -0.405 0.000 0.926 115 F CB 1.744 40.185 39.000 -0.932 0.000 1.154 115 F HN 0.460 nan 8.300 nan 0.000 0.453 116 G N 2.002 110.354 108.800 -0.746 0.000 2.341 116 G HA2 0.156 4.127 3.960 0.019 0.000 0.293 116 G HA3 0.156 4.127 3.960 0.019 0.000 0.293 116 G C -0.310 174.306 174.900 -0.473 0.000 1.298 116 G CA -1.056 43.730 45.100 -0.524 0.000 0.868 116 G HN 0.492 nan 8.290 nan 0.000 0.540 117 R N -0.566 119.921 120.500 -0.021 0.000 2.240 117 R HA 0.095 4.446 4.340 0.019 0.000 0.203 117 R C 0.256 176.592 176.300 0.060 0.000 1.011 117 R CA 0.198 56.372 56.100 0.123 0.000 1.007 117 R CB 0.079 30.478 30.300 0.166 0.000 0.911 117 R HN 0.471 nan 8.270 nan 0.000 0.468 118 D N 1.534 121.929 120.400 -0.008 0.000 2.458 118 D HA -0.035 4.616 4.640 0.019 0.000 0.243 118 D C 0.803 177.074 176.300 -0.049 0.000 1.146 118 D CA 0.286 54.265 54.000 -0.036 0.000 0.877 118 D CB 0.925 41.670 40.800 -0.091 0.000 1.176 118 D HN -0.193 nan 8.370 nan 0.000 0.461 119 K N 1.736 122.118 120.400 -0.031 0.000 2.281 119 K HA -0.105 4.226 4.320 0.019 0.000 0.203 119 K C 1.657 178.224 176.600 -0.055 0.000 1.046 119 K CA 0.828 57.096 56.287 -0.031 0.000 0.938 119 K CB -0.306 32.182 32.500 -0.019 0.000 0.737 119 K HN 0.495 nan 8.250 nan 0.000 0.458 120 S N -0.152 115.500 115.700 -0.081 0.000 2.527 120 S HA -0.011 4.471 4.470 0.019 0.000 0.222 120 S C 1.147 175.687 174.600 -0.099 0.000 0.985 120 S CA -0.349 57.793 58.200 -0.097 0.000 0.921 120 S CB -0.474 62.647 63.200 -0.132 0.000 0.772 120 S HN 0.140 nan 8.310 nan 0.000 0.529 121 C N 3.063 122.303 119.300 -0.100 0.000 2.642 121 C HA 0.250 4.721 4.460 0.019 0.000 0.420 121 C C 1.851 176.815 174.990 -0.044 0.000 1.349 121 C CA -0.240 58.743 59.018 -0.059 0.000 1.821 121 C CB -0.002 27.679 27.740 -0.098 0.000 2.637 121 C HN 0.569 nan 8.230 nan 0.000 0.605 122 E N 0.579 120.783 120.200 0.007 0.000 2.110 122 E HA -0.135 4.226 4.350 0.019 0.000 0.193 122 E C 0.093 176.668 176.600 -0.042 0.000 0.988 122 E CA 1.229 57.641 56.400 0.019 0.000 0.804 122 E CB -0.009 29.764 29.700 0.122 0.000 0.745 122 E HN 0.775 nan 8.360 nan 0.000 0.458 123 Y N 0.190 120.287 120.300 -0.338 0.000 2.478 123 Y HA 0.289 4.851 4.550 0.020 0.000 0.329 123 Y C -0.961 174.776 175.900 -0.272 0.000 0.967 123 Y CA -1.179 56.707 58.100 -0.356 0.000 1.255 123 Y CB 0.718 38.704 38.460 -0.790 0.000 1.103 123 Y HN -0.034 nan 8.280 nan 0.000 0.497 124 C N 6.673 125.865 119.300 -0.179 0.000 2.350 124 C HA 0.331 4.802 4.460 0.019 0.000 0.348 124 C C 1.125 176.173 174.990 0.096 0.000 1.260 124 C CA -0.528 58.429 59.018 -0.102 0.000 1.966 124 C CB -0.575 27.127 27.740 -0.063 0.000 2.380 124 C HN 1.026 nan 8.230 nan 0.000 0.535 125 F N 2.100 122.187 119.950 0.228 0.000 2.811 125 F HA 0.014 4.552 4.527 0.018 0.000 0.301 125 F C 2.162 178.122 175.800 0.267 0.000 1.151 125 F CA 0.076 58.243 58.000 0.278 0.000 1.412 125 F CB 0.075 39.299 39.000 0.372 0.000 1.113 125 F HN 0.703 nan 8.300 nan 0.000 0.579 126 D N 0.752 121.356 120.400 0.340 0.000 2.403 126 D HA -0.174 4.477 4.640 0.019 0.000 0.227 126 D C 0.201 176.547 176.300 0.077 0.000 0.995 126 D CA 0.384 54.526 54.000 0.237 0.000 0.928 126 D CB -0.620 40.267 40.800 0.144 0.000 0.887 126 D HN 0.302 nan 8.370 nan 0.000 0.529 127 E N 1.373 121.603 120.200 0.051 0.000 2.452 127 E HA -0.036 4.326 4.350 0.019 0.000 0.261 127 E C -1.284 175.261 176.600 -0.092 0.000 0.987 127 E CA -1.022 55.359 56.400 -0.031 0.000 0.926 127 E CB 1.059 30.731 29.700 -0.046 0.000 0.934 127 E HN 0.160 nan 8.360 nan 0.000 0.452 128 P HA -0.182 nan 4.420 nan 0.000 0.218 128 P C 1.367 178.590 177.300 -0.127 0.000 1.149 128 P CA 0.867 63.898 63.100 -0.114 0.000 0.817 128 P CB 0.201 31.856 31.700 -0.074 0.000 0.785 129 L N -0.689 120.472 121.223 -0.104 0.000 2.109 129 L HA -0.034 4.317 4.340 0.019 0.000 0.207 129 L C 2.255 179.050 176.870 -0.125 0.000 1.086 129 L CA 1.490 56.273 54.840 -0.095 0.000 0.760 129 L CB -1.618 40.400 42.059 -0.068 0.000 0.910 129 L HN -0.169 nan 8.230 nan 0.000 0.437 130 L N -0.333 120.793 121.223 -0.162 0.000 2.201 130 L HA -0.129 4.222 4.340 0.019 0.000 0.212 130 L C 2.361 179.093 176.870 -0.229 0.000 1.105 130 L CA 1.617 56.351 54.840 -0.177 0.000 0.775 130 L CB -0.808 41.127 42.059 -0.207 0.000 0.913 130 L HN 0.272 nan 8.230 nan 0.000 0.440 131 K N -0.240 119.881 120.400 -0.465 0.000 2.283 131 K HA -0.112 4.219 4.320 0.019 0.000 0.202 131 K C 1.457 177.792 176.600 -0.442 0.000 1.048 131 K CA 1.239 56.979 56.287 -0.912 0.000 0.948 131 K CB 0.008 32.109 32.500 -0.664 0.000 0.742 131 K HN 0.468 nan 8.250 nan 0.000 0.458 132 R N 0.230 120.601 120.500 -0.215 0.000 2.427 132 R HA 0.052 4.404 4.340 0.019 0.000 0.262 132 R C 0.725 177.000 176.300 -0.041 0.000 0.943 132 R CA 0.479 56.518 56.100 -0.102 0.000 1.081 132 R CB -0.150 30.102 30.300 -0.080 0.000 1.166 132 R HN -0.070 nan 8.270 nan 0.000 0.534 133 T N -0.981 113.564 114.554 -0.014 0.000 3.272 133 T HA 0.032 4.393 4.350 0.019 0.000 0.250 133 T C 0.500 175.218 174.700 0.029 0.000 1.082 133 T CA 0.276 62.392 62.100 0.026 0.000 0.968 133 T CB -0.323 68.584 68.868 0.066 0.000 1.015 133 T HN 0.539 nan 8.240 nan 0.000 0.563 134 D N 1.337 121.754 120.400 0.027 0.000 3.786 134 D HA -0.407 4.244 4.640 0.019 0.000 0.217 134 D C 0.994 177.280 176.300 -0.025 0.000 1.718 134 D CA 2.367 56.377 54.000 0.017 0.000 2.037 134 D CB -1.449 39.354 40.800 0.005 0.000 1.255 134 D HN 0.516 nan 8.370 nan 0.000 0.598 135 K N -1.067 119.289 120.400 -0.074 0.000 2.515 135 K HA -0.086 4.245 4.320 0.019 0.000 0.196 135 K C 1.737 177.952 176.600 -0.641 0.000 1.038 135 K CA 0.858 56.999 56.287 -0.243 0.000 0.967 135 K CB -0.332 32.080 32.500 -0.148 0.000 0.780 135 K HN 0.485 nan 8.250 nan 0.000 0.483 136 Y N 1.195 121.230 120.300 -0.442 0.000 2.165 136 Y HA -0.234 4.327 4.550 0.019 0.000 0.286 136 Y C 1.599 177.354 175.900 -0.241 0.000 1.155 136 Y CA 1.617 59.514 58.100 -0.338 0.000 1.164 136 Y CB 0.155 38.597 38.460 -0.030 0.000 0.978 136 Y HN -0.037 nan 8.280 nan 0.000 0.513 137 R N -0.448 119.988 120.500 -0.107 0.000 2.280 137 R HA -0.068 4.283 4.340 0.019 0.000 0.207 137 R C 1.981 178.217 176.300 -0.106 0.000 1.043 137 R CA 1.381 57.439 56.100 -0.070 0.000 1.006 137 R CB -0.703 29.625 30.300 0.047 0.000 0.885 137 R HN 0.551 nan 8.270 nan 0.000 0.467 138 T N -2.861 111.565 114.554 -0.214 0.000 3.081 138 T HA 0.014 4.376 4.350 0.019 0.000 0.255 138 T C 0.808 175.577 174.700 0.115 0.000 1.113 138 T CA 0.029 62.084 62.100 -0.075 0.000 1.082 138 T CB -0.155 68.665 68.868 -0.080 0.000 0.939 138 T HN 0.113 nan 8.240 nan 0.000 0.506 139 Y N 2.106 122.494 120.300 0.147 0.000 2.346 139 Y HA 0.456 5.017 4.550 0.020 0.000 0.330 139 Y C 1.139 177.246 175.900 0.345 0.000 1.178 139 Y CA -1.337 56.970 58.100 0.344 0.000 1.331 139 Y CB 0.777 39.369 38.460 0.220 0.000 1.253 139 Y HN 0.046 nan 8.280 nan 0.000 0.529 140 S N 2.141 118.287 115.700 0.743 0.000 2.655 140 S HA 0.100 4.581 4.470 0.019 0.000 0.265 140 S C 1.087 175.866 174.600 0.297 0.000 1.240 140 S CA -0.931 57.483 58.200 0.356 0.000 0.986 140 S CB 0.956 64.269 63.200 0.188 0.000 0.985 140 S HN 0.574 nan 8.310 nan 0.000 0.562 141 K N 1.265 121.758 120.400 0.155 0.000 2.007 141 K HA 0.061 4.393 4.320 0.019 0.000 0.206 141 K C 0.057 176.685 176.600 0.046 0.000 1.047 141 K CA 1.309 57.643 56.287 0.079 0.000 0.937 141 K CB -0.162 32.351 32.500 0.022 0.000 0.718 141 K HN 0.418 nan 8.250 nan 0.000 0.438 142 K N 0.839 121.268 120.400 0.049 0.000 2.423 142 K HA 0.111 4.442 4.320 0.019 0.000 0.234 142 K C 0.303 177.085 176.600 0.302 0.000 1.051 142 K CA -0.113 56.215 56.287 0.068 0.000 1.021 142 K CB 1.029 33.395 32.500 -0.223 0.000 1.474 142 K HN 0.123 nan 8.250 nan 0.000 0.474 143 H N 2.182 121.432 119.070 0.301 0.000 2.307 143 H HA -0.006 4.562 4.556 0.019 0.000 0.303 143 H C -0.010 175.670 175.328 0.587 0.000 1.073 143 H CA 1.710 58.025 56.048 0.445 0.000 1.338 143 H CB 0.335 30.439 29.762 0.571 0.000 1.389 143 H HN 0.472 nan 8.280 nan 0.000 0.503 144 F N -1.221 119.098 119.950 0.614 0.000 2.741 144 F HA 0.467 5.005 4.527 0.018 0.000 0.311 144 F C -1.712 174.338 175.800 0.416 0.000 1.149 144 F CA -1.503 56.773 58.000 0.459 0.000 0.930 144 F CB 1.164 40.332 39.000 0.279 0.000 1.312 144 F HN 0.000 nan 8.300 nan 0.000 0.450 145 R N 2.058 122.729 120.500 0.284 0.000 2.686 145 R HA 0.843 5.194 4.340 0.019 0.000 0.283 145 R C -2.080 174.410 176.300 0.317 0.000 0.978 145 R CA -0.833 55.289 56.100 0.037 0.000 0.897 145 R CB 2.217 32.005 30.300 -0.854 0.000 1.192 145 R HN 0.818 nan 8.270 nan 0.000 0.457 146 I N 3.785 124.598 120.570 0.404 0.000 2.412 146 I HA 0.544 4.726 4.170 0.019 0.000 0.296 146 I C -0.742 175.713 176.117 0.563 0.000 0.987 146 I CA -0.884 60.648 61.300 0.387 0.000 1.180 146 I CB 1.301 39.505 38.000 0.341 0.000 1.340 146 I HN 0.722 nan 8.210 nan 0.000 0.455 147 F N 3.666 123.806 119.950 0.316 0.000 2.668 147 F HA 0.676 5.215 4.527 0.021 0.000 0.309 147 F C -0.931 174.971 175.800 0.171 0.000 1.117 147 F CA -1.204 56.962 58.000 0.276 0.000 0.951 147 F CB 1.314 40.362 39.000 0.081 0.000 1.323 147 F HN 0.276 nan 8.300 nan 0.000 0.451 148 R N 1.763 122.269 120.500 0.011 0.000 2.346 148 R HA 0.530 4.881 4.340 0.019 0.000 0.311 148 R C -1.369 174.967 176.300 0.060 0.000 0.983 148 R CA -0.293 55.603 56.100 -0.340 0.000 0.880 148 R CB 1.536 31.174 30.300 -1.104 0.000 1.100 148 R HN 0.947 nan 8.270 nan 0.000 0.453 149 E N 3.326 123.594 120.200 0.113 0.000 2.256 149 E HA 0.161 4.522 4.350 0.019 0.000 0.268 149 E C -1.487 175.113 176.600 -0.001 0.000 0.877 149 E CA -0.853 55.648 56.400 0.167 0.000 0.757 149 E CB 2.252 32.134 29.700 0.303 0.000 1.183 149 E HN 0.422 nan 8.360 nan 0.000 0.418 150 V N 4.691 124.514 119.914 -0.152 0.000 2.397 150 V HA 0.375 4.506 4.120 0.019 0.000 0.262 150 V C 0.265 176.217 176.094 -0.237 0.000 1.047 150 V CA 0.322 62.337 62.300 -0.476 0.000 1.003 150 V CB 0.024 31.507 31.823 -0.568 0.000 1.037 150 V HN 0.697 nan 8.190 nan 0.000 0.480 151 G N 7.846 116.525 108.800 -0.202 0.000 2.378 151 G HA2 0.348 4.319 3.960 0.019 0.000 0.255 151 G HA3 0.348 4.319 3.960 0.019 0.000 0.255 151 G C -1.735 173.086 174.900 -0.131 0.000 1.270 151 G CA -0.995 44.045 45.100 -0.099 0.000 0.876 151 G HN 0.727 nan 8.290 nan 0.000 0.521 152 P HA 0.086 nan 4.420 nan 0.000 0.290 152 P C -0.110 177.153 177.300 -0.061 0.000 1.584 152 P CA 0.362 63.418 63.100 -0.073 0.000 0.813 152 P CB -0.119 31.554 31.700 -0.046 0.000 1.775 153 K N -0.330 120.024 120.400 -0.076 0.000 2.533 153 K HA 0.186 4.517 4.320 0.019 0.000 0.202 153 K C 0.335 176.902 176.600 -0.055 0.000 1.096 153 K CA -0.374 55.883 56.287 -0.051 0.000 1.056 153 K CB -0.126 32.352 32.500 -0.036 0.000 0.890 153 K HN -0.228 nan 8.250 nan 0.000 0.552 154 N N 0.624 119.269 118.700 -0.092 0.000 2.741 154 N HA -0.158 4.593 4.740 0.019 0.000 0.251 154 N C -0.971 174.498 175.510 -0.067 0.000 1.112 154 N CA 1.425 54.425 53.050 -0.083 0.000 0.750 154 N CB -1.612 36.867 38.487 -0.012 0.000 1.119 154 N HN 0.486 nan 8.380 nan 0.000 0.561 155 S N -0.802 114.819 115.700 -0.130 0.000 2.549 155 S HA 0.688 5.169 4.470 0.019 0.000 0.297 155 S C -0.572 173.904 174.600 -0.207 0.000 1.115 155 S CA -0.729 57.439 58.200 -0.054 0.000 1.059 155 S CB 1.659 64.845 63.200 -0.023 0.000 1.046 155 S HN 0.152 nan 8.310 nan 0.000 0.506 156 Y N 1.036 121.306 120.300 -0.050 0.000 2.328 156 Y HA 0.559 5.118 4.550 0.015 0.000 0.337 156 Y C -0.160 175.676 175.900 -0.107 0.000 0.966 156 Y CA -0.961 57.087 58.100 -0.088 0.000 1.136 156 Y CB 0.930 39.311 38.460 -0.133 0.000 1.170 156 Y HN 0.563 nan 8.280 nan 0.000 0.470 157 I N 3.180 123.725 120.570 -0.041 0.000 2.377 157 I HA 0.619 4.800 4.170 0.019 0.000 0.293 157 I C 0.025 175.925 176.117 -0.361 0.000 0.987 157 I CA -0.884 60.285 61.300 -0.218 0.000 1.185 157 I CB 1.561 39.363 38.000 -0.329 0.000 1.341 157 I HN 0.665 nan 8.210 nan 0.000 0.455 158 A N 6.300 128.912 122.820 -0.347 0.000 2.331 158 A HA 0.683 5.014 4.320 0.019 0.000 0.283 158 A C -1.261 175.898 177.584 -0.709 0.000 1.142 158 A CA -0.021 51.835 52.037 -0.302 0.000 0.812 158 A CB 0.143 19.208 19.000 0.108 0.000 1.074 158 A HN 0.602 nan 8.150 nan 0.000 0.497 159 Y N 0.702 120.662 120.300 -0.566 0.000 2.499 159 Y HA 0.607 5.170 4.550 0.021 0.000 0.347 159 Y C -0.019 175.594 175.900 -0.479 0.000 0.987 159 Y CA -0.624 57.110 58.100 -0.609 0.000 1.044 159 Y CB 1.979 39.888 38.460 -0.919 0.000 1.245 159 Y HN 0.693 nan 8.280 nan 0.000 0.461 160 I N 1.615 122.106 120.570 -0.131 0.000 2.607 160 I HA 0.480 4.662 4.170 0.019 0.000 0.305 160 I C -1.030 175.138 176.117 0.085 0.000 0.995 160 I CA -0.578 60.706 61.300 -0.027 0.000 1.148 160 I CB 1.629 39.536 38.000 -0.155 0.000 1.323 160 I HN 0.752 nan 8.210 nan 0.000 0.461 161 E N 4.882 125.193 120.200 0.186 0.000 2.265 161 E HA 0.179 4.541 4.350 0.019 0.000 0.262 161 E C -1.705 174.954 176.600 0.098 0.000 0.889 161 E CA -0.719 55.760 56.400 0.131 0.000 0.789 161 E CB 1.153 30.996 29.700 0.239 0.000 1.221 161 E HN 0.493 nan 8.360 nan 0.000 0.414 162 D N 2.096 122.457 120.400 -0.064 0.000 2.312 162 D HA 0.109 4.760 4.640 0.019 0.000 0.252 162 D C -0.028 176.139 176.300 -0.221 0.000 1.150 162 D CA 0.206 54.181 54.000 -0.042 0.000 0.870 162 D CB 0.619 41.350 40.800 -0.116 0.000 1.153 162 D HN 0.587 nan 8.370 nan 0.000 0.457 163 H N 0.980 120.144 119.070 0.156 0.000 3.233 163 H HA 0.113 4.681 4.556 0.019 0.000 0.263 163 H C 0.213 175.563 175.328 0.037 0.000 1.168 163 H CA -0.164 55.967 56.048 0.138 0.000 1.159 163 H CB 0.506 30.437 29.762 0.282 0.000 1.593 163 H HN 0.367 nan 8.280 nan 0.000 0.580 164 S N -0.122 115.572 115.700 -0.009 0.000 2.601 164 S HA 0.264 4.746 4.470 0.019 0.000 0.271 164 S C 1.603 176.143 174.600 -0.101 0.000 1.305 164 S CA -0.051 58.017 58.200 -0.220 0.000 1.022 164 S CB 1.993 64.655 63.200 -0.897 0.000 0.940 164 S HN 0.274 nan 8.310 nan 0.000 0.525 165 G N 1.293 110.067 108.800 -0.044 0.000 2.403 165 G HA2 -0.135 3.836 3.960 0.019 0.000 0.216 165 G HA3 -0.135 3.836 3.960 0.019 0.000 0.216 165 G C 1.028 175.939 174.900 0.019 0.000 1.154 165 G CA 0.332 45.434 45.100 0.004 0.000 0.784 165 G HN 0.719 nan 8.290 nan 0.000 0.538 166 N N -0.081 118.650 118.700 0.052 0.000 2.353 166 N HA 0.378 5.130 4.740 0.019 0.000 0.185 166 N C 0.575 176.187 175.510 0.170 0.000 1.098 166 N CA 0.863 53.997 53.050 0.140 0.000 0.872 166 N CB 0.656 39.273 38.487 0.218 0.000 0.970 166 N HN 0.519 nan 8.380 nan 0.000 0.467 167 G N -0.804 108.007 108.800 0.018 0.000 2.770 167 G HA2 -0.116 3.856 3.960 0.019 0.000 0.686 167 G HA3 -0.116 3.856 3.960 0.019 0.000 0.686 167 G C -0.896 173.944 174.900 -0.100 0.000 1.180 167 G CA -0.942 44.032 45.100 -0.209 0.000 0.767 167 G HN -0.003 nan 8.290 nan 0.000 0.646 168 T N 1.712 116.068 114.554 -0.330 0.000 2.792 168 T HA 0.675 5.036 4.350 0.019 0.000 0.280 168 T C -0.558 173.852 174.700 -0.484 0.000 0.990 168 T CA -0.204 61.777 62.100 -0.199 0.000 0.960 168 T CB 0.922 69.702 68.868 -0.146 0.000 0.939 168 T HN 0.492 nan 8.240 nan 0.000 0.439 169 F N 1.608 121.490 119.950 -0.114 0.000 2.458 169 F HA 0.574 5.112 4.527 0.018 0.000 0.336 169 F C -0.052 175.655 175.800 -0.156 0.000 1.114 169 F CA -1.186 56.750 58.000 -0.108 0.000 0.987 169 F CB 1.494 40.451 39.000 -0.072 0.000 1.130 169 F HN 0.177 nan 8.300 nan 0.000 0.458 170 V N 4.013 123.935 119.914 0.013 0.000 2.334 170 V HA 0.255 4.386 4.120 0.019 0.000 0.281 170 V C -0.195 175.893 176.094 -0.010 0.000 1.016 170 V CA -1.215 61.054 62.300 -0.052 0.000 0.832 170 V CB 0.881 32.639 31.823 -0.109 0.000 0.999 170 V HN 0.865 nan 8.190 nan 0.000 0.439 171 N N 4.184 122.872 118.700 -0.020 0.000 2.688 171 N HA -0.232 4.520 4.740 0.019 0.000 0.258 171 N C 0.936 176.451 175.510 0.007 0.000 1.016 171 N CA 1.149 54.189 53.050 -0.017 0.000 0.747 171 N CB -0.799 37.673 38.487 -0.025 0.000 0.895 171 N HN 1.014 nan 8.380 nan 0.000 0.543 172 T N -1.869 112.699 114.554 0.024 0.000 12.518 172 T HA -0.272 4.089 4.350 0.019 0.000 0.408 172 T C 0.208 175.015 174.700 0.178 0.000 1.526 172 T CA 1.752 63.872 62.100 0.033 0.000 2.493 172 T CB -0.753 68.112 68.868 -0.004 0.000 2.732 172 T HN 0.621 nan 8.240 nan 0.000 0.713 173 E N 1.956 122.232 120.200 0.127 0.000 2.415 173 E HA 0.329 4.690 4.350 0.019 0.000 0.263 173 E C -0.071 176.608 176.600 0.132 0.000 0.995 173 E CA -0.314 56.157 56.400 0.119 0.000 0.915 173 E CB 0.578 30.300 29.700 0.037 0.000 0.951 173 E HN 0.349 nan 8.360 nan 0.000 0.449 174 L N 4.467 125.744 121.223 0.090 0.000 2.367 174 L HA -0.011 4.340 4.340 0.019 0.000 0.275 174 L C 0.649 177.392 176.870 -0.212 0.000 1.129 174 L CA 0.269 54.962 54.840 -0.245 0.000 0.839 174 L CB 1.168 43.082 42.059 -0.242 0.000 1.133 174 L HN 0.446 nan 8.230 nan 0.000 0.453 175 V N 4.432 124.176 119.914 -0.283 0.000 2.283 175 V HA 0.232 4.363 4.120 0.019 0.000 0.243 175 V C 1.182 177.177 176.094 -0.165 0.000 1.039 175 V CA 1.162 63.351 62.300 -0.185 0.000 1.016 175 V CB -1.516 30.201 31.823 -0.177 0.000 0.650 175 V HN 1.236 nan 8.190 nan 0.000 0.449 176 G N 0.472 109.148 108.800 -0.208 0.000 2.911 176 G HA2 -0.116 3.856 3.960 0.019 0.000 0.686 176 G HA3 -0.116 3.856 3.960 0.019 0.000 0.686 176 G C -0.568 174.252 174.900 -0.134 0.000 1.136 176 G CA -0.264 44.743 45.100 -0.154 0.000 0.764 176 G HN 0.539 nan 8.290 nan 0.000 0.626 177 K N 1.050 121.384 120.400 -0.109 0.000 2.440 177 K HA 0.421 4.752 4.320 0.019 0.000 0.275 177 K C 1.670 178.214 176.600 -0.094 0.000 1.082 177 K CA 2.184 58.419 56.287 -0.086 0.000 1.135 177 K CB -0.297 32.179 32.500 -0.040 0.000 0.864 177 K HN 2.411 nan 8.250 nan 0.000 0.479 178 G N 3.214 111.911 108.800 -0.171 0.000 2.199 178 G HA2 -0.262 3.710 3.960 0.019 0.000 0.254 178 G HA3 -0.262 3.710 3.960 0.019 0.000 0.254 178 G C -0.269 174.547 174.900 -0.140 0.000 0.982 178 G CA 0.366 45.371 45.100 -0.158 0.000 0.632 178 G HN 0.573 nan 8.290 nan 0.000 0.529 179 K N 0.753 121.073 120.400 -0.133 0.000 2.087 179 K HA 0.603 4.935 4.320 0.019 0.000 0.255 179 K C 0.713 177.267 176.600 -0.077 0.000 0.988 179 K CA -0.435 55.800 56.287 -0.087 0.000 0.915 179 K CB 1.344 33.800 32.500 -0.074 0.000 1.043 179 K HN 0.683 nan 8.250 nan 0.000 0.457 180 R N 0.423 120.908 120.500 -0.026 0.000 2.888 180 R HA 0.646 4.997 4.340 0.019 0.000 0.266 180 R C -0.683 175.639 176.300 0.036 0.000 1.020 180 R CA -1.119 54.995 56.100 0.024 0.000 0.963 180 R CB 1.898 32.242 30.300 0.073 0.000 1.197 180 R HN 0.815 nan 8.270 nan 0.000 0.481 181 R N -0.702 119.839 120.500 0.068 0.000 2.664 181 R HA 0.441 4.792 4.340 0.019 0.000 0.266 181 R C -3.069 173.251 176.300 0.033 0.000 1.046 181 R CA -1.950 54.186 56.100 0.060 0.000 0.885 181 R CB 1.658 31.947 30.300 -0.018 0.000 1.254 181 R HN 0.405 nan 8.270 nan 0.000 0.465 182 P HA -0.034 nan 4.420 nan 0.000 0.266 182 P C -0.932 176.208 177.300 -0.267 0.000 1.195 182 P CA -0.298 62.623 63.100 -0.298 0.000 0.768 182 P CB 0.628 32.190 31.700 -0.231 0.000 0.838 183 L N 4.222 125.224 121.223 -0.370 0.000 2.301 183 L HA 0.357 4.708 4.340 0.019 0.000 0.278 183 L C -0.008 176.723 176.870 -0.232 0.000 1.022 183 L CA -0.531 54.063 54.840 -0.411 0.000 0.854 183 L CB -0.144 41.459 42.059 -0.760 0.000 1.226 183 L HN 0.186 nan 8.230 nan 0.000 0.429 184 N N 2.218 120.868 118.700 -0.083 0.000 2.379 184 N HA 0.133 4.885 4.740 0.019 0.000 0.260 184 N C -0.138 175.509 175.510 0.229 0.000 1.254 184 N CA -0.413 52.675 53.050 0.064 0.000 0.958 184 N CB 0.324 38.820 38.487 0.015 0.000 1.208 184 N HN 0.546 nan 8.380 nan 0.000 0.532 185 N N 0.702 119.516 118.700 0.191 0.000 2.395 185 N HA -0.090 4.662 4.740 0.019 0.000 0.246 185 N C 0.222 175.756 175.510 0.040 0.000 1.246 185 N CA 0.590 53.728 53.050 0.146 0.000 0.879 185 N CB 0.019 38.587 38.487 0.135 0.000 1.098 185 N HN 0.626 nan 8.380 nan 0.000 0.444 186 N N 0.680 119.273 118.700 -0.178 0.000 2.735 186 N HA -0.244 4.507 4.740 0.019 0.000 0.248 186 N C -1.288 174.108 175.510 -0.188 0.000 1.083 186 N CA 0.179 53.019 53.050 -0.351 0.000 0.703 186 N CB -0.823 37.630 38.487 -0.057 0.000 1.005 186 N HN 0.397 nan 8.380 nan 0.000 0.550 187 S N 0.799 116.439 115.700 -0.102 0.000 2.545 187 S HA 0.181 4.662 4.470 0.019 0.000 0.275 187 S C -0.056 174.488 174.600 -0.094 0.000 1.299 187 S CA -0.277 57.882 58.200 -0.068 0.000 1.048 187 S CB 1.515 64.682 63.200 -0.055 0.000 0.938 187 S HN 0.191 nan 8.310 nan 0.000 0.496 188 E N 2.052 122.202 120.200 -0.085 0.000 2.146 188 E HA 0.313 4.674 4.350 0.019 0.000 0.282 188 E C -0.768 175.780 176.600 -0.086 0.000 0.989 188 E CA -0.249 56.106 56.400 -0.076 0.000 0.799 188 E CB 0.960 30.620 29.700 -0.066 0.000 1.088 188 E HN 0.486 nan 8.360 nan 0.000 0.397 189 I N 2.763 123.277 120.570 -0.094 0.000 2.315 189 I HA 0.366 4.547 4.170 0.019 0.000 0.291 189 I C -0.002 176.005 176.117 -0.183 0.000 1.006 189 I CA -0.402 60.797 61.300 -0.169 0.000 1.265 189 I CB 1.363 39.221 38.000 -0.237 0.000 1.387 189 I HN 0.437 nan 8.210 nan 0.000 0.475 190 A N 7.774 130.527 122.820 -0.110 0.000 2.350 190 A HA 0.865 5.196 4.320 0.019 0.000 0.324 190 A C -0.803 176.824 177.584 0.072 0.000 1.118 190 A CA -0.573 51.426 52.037 -0.063 0.000 0.783 190 A CB 1.110 20.084 19.000 -0.044 0.000 1.236 190 A HN 0.677 nan 8.150 nan 0.000 0.457 191 L N 1.759 122.998 121.223 0.027 0.000 2.329 191 L HA 0.447 4.798 4.340 0.019 0.000 0.279 191 L C 1.078 178.184 176.870 0.392 0.000 1.014 191 L CA -0.399 54.546 54.840 0.175 0.000 0.814 191 L CB 1.602 43.544 42.059 -0.195 0.000 1.257 191 L HN 1.029 nan 8.230 nan 0.000 0.424 192 S N 1.191 117.252 115.700 0.601 0.000 1.980 192 S HA -0.250 4.231 4.470 0.019 0.000 0.219 192 S C 0.143 174.960 174.600 0.361 0.000 1.055 192 S CA 1.518 60.022 58.200 0.506 0.000 1.668 192 S CB -0.949 62.478 63.200 0.379 0.000 2.236 192 S HN 0.535 nan 8.310 nan 0.000 0.569 193 L N 0.523 121.807 121.223 0.101 0.000 2.342 193 L HA 0.511 4.863 4.340 0.019 0.000 0.271 193 L C 1.357 177.744 176.870 -0.804 0.000 1.008 193 L CA 0.244 54.936 54.840 -0.246 0.000 0.818 193 L CB 1.726 43.706 42.059 -0.132 0.000 1.296 193 L HN 0.215 nan 8.230 nan 0.000 0.427 194 S N 1.431 116.440 115.700 -1.152 0.000 2.370 194 S HA -0.113 4.368 4.470 0.019 0.000 0.226 194 S C 1.793 176.092 174.600 -0.501 0.000 1.033 194 S CA 1.296 58.807 58.200 -1.148 0.000 1.011 194 S CB 0.020 62.826 63.200 -0.657 0.000 0.852 194 S HN 0.575 nan 8.310 nan 0.000 0.457 195 R N 1.564 121.872 120.500 -0.320 0.000 2.275 195 R HA 0.148 4.500 4.340 0.019 0.000 0.199 195 R C 0.791 177.005 176.300 -0.144 0.000 0.989 195 R CA 0.079 56.070 56.100 -0.182 0.000 1.016 195 R CB -0.914 29.311 30.300 -0.126 0.000 0.918 195 R HN 0.555 nan 8.270 nan 0.000 0.473 196 N N 2.286 120.894 118.700 -0.154 0.000 2.819 196 N HA -0.023 4.728 4.740 0.019 0.000 0.284 196 N C -0.967 174.471 175.510 -0.120 0.000 1.196 196 N CA 0.123 53.118 53.050 -0.091 0.000 1.114 196 N CB 0.210 38.680 38.487 -0.028 0.000 1.437 196 N HN 0.013 nan 8.380 nan 0.000 0.518 197 K N 1.445 121.769 120.400 -0.126 0.000 2.368 197 K HA 0.103 4.434 4.320 0.019 0.000 0.282 197 K C 0.653 177.098 176.600 -0.259 0.000 1.035 197 K CA -0.431 55.760 56.287 -0.160 0.000 0.973 197 K CB 1.908 34.344 32.500 -0.107 0.000 0.957 197 K HN 0.133 nan 8.250 nan 0.000 0.474 198 V N 2.941 122.596 119.914 -0.432 0.000 2.996 198 V HA 0.198 4.329 4.120 0.019 0.000 0.235 198 V C -0.136 175.425 176.094 -0.888 0.000 1.205 198 V CA 0.415 62.188 62.300 -0.877 0.000 1.225 198 V CB 0.139 31.104 31.823 -1.430 0.000 0.995 198 V HN 0.565 nan 8.190 nan 0.000 0.484 199 F N -0.749 119.053 119.950 -0.246 0.000 2.577 199 F HA 0.700 5.239 4.527 0.019 0.000 0.318 199 F C -0.553 175.201 175.800 -0.076 0.000 1.065 199 F CA -1.170 56.755 58.000 -0.127 0.000 0.929 199 F CB 2.133 41.039 39.000 -0.157 0.000 1.237 199 F HN -0.305 nan 8.300 nan 0.000 0.468 200 V N 2.177 122.232 119.914 0.236 0.000 2.459 200 V HA 0.318 4.449 4.120 0.019 0.000 0.295 200 V C -0.889 175.169 176.094 -0.060 0.000 1.029 200 V CA -0.878 61.422 62.300 -0.000 0.000 0.874 200 V CB 1.645 33.415 31.823 -0.088 0.000 0.985 200 V HN 0.571 nan 8.190 nan 0.000 0.438 201 F N 5.256 124.986 119.950 -0.366 0.000 2.420 201 F HA 0.751 5.287 4.527 0.016 0.000 0.342 201 F C -0.967 174.529 175.800 -0.508 0.000 1.113 201 F CA -0.859 56.959 58.000 -0.303 0.000 1.059 201 F CB 0.884 39.761 39.000 -0.206 0.000 1.128 201 F HN 0.362 nan 8.300 nan 0.000 0.475 202 F N 4.781 124.269 119.950 -0.770 0.000 2.518 202 F HA 0.218 4.755 4.527 0.017 0.000 0.323 202 F C -0.105 175.206 175.800 -0.815 0.000 1.129 202 F CA -1.035 56.627 58.000 -0.563 0.000 0.920 202 F CB 1.206 40.058 39.000 -0.247 0.000 1.160 202 F HN 0.387 nan 8.300 nan 0.000 0.440 203 D N 4.103 124.328 120.400 -0.292 0.000 2.348 203 D HA 0.167 4.818 4.640 0.019 0.000 0.253 203 D C 0.558 176.854 176.300 -0.006 0.000 1.161 203 D CA 0.243 54.186 54.000 -0.096 0.000 0.876 203 D CB 1.241 42.110 40.800 0.114 0.000 1.160 203 D HN 0.604 nan 8.370 nan 0.000 0.459 204 L N 2.453 123.686 121.223 0.015 0.000 2.554 204 L HA 0.041 4.392 4.340 0.019 0.000 0.225 204 L C 0.966 177.872 176.870 0.061 0.000 1.104 204 L CA 0.335 55.190 54.840 0.025 0.000 0.866 204 L CB 0.255 42.315 42.059 0.001 0.000 1.047 204 L HN 0.314 nan 8.230 nan 0.000 0.468 205 T N -0.249 114.365 114.554 0.100 0.000 3.855 205 T HA 0.267 4.628 4.350 0.019 0.000 0.306 205 T C 0.905 175.650 174.700 0.074 0.000 1.575 205 T CA -0.074 62.075 62.100 0.082 0.000 1.214 205 T CB 0.783 69.708 68.868 0.094 0.000 1.262 205 T HN -0.122 nan 8.240 nan 0.000 0.883 206 V N 0.293 120.245 119.914 0.064 0.000 3.240 206 V HA 0.179 4.310 4.120 0.019 0.000 0.218 206 V C 0.928 177.067 176.094 0.076 0.000 1.190 206 V CA 0.223 62.564 62.300 0.068 0.000 1.280 206 V CB 0.298 32.159 31.823 0.063 0.000 1.244 206 V HN 0.490 nan 8.190 nan 0.000 0.512 207 D N 1.415 121.861 120.400 0.077 0.000 3.058 207 D HA 0.164 4.815 4.640 0.019 0.000 0.272 207 D C -0.545 175.821 176.300 0.109 0.000 1.350 207 D CA -0.025 54.041 54.000 0.111 0.000 0.863 207 D CB 0.221 41.080 40.800 0.098 0.000 1.064 207 D HN 0.308 nan 8.370 nan 0.000 0.488 208 D N 1.002 121.446 120.400 0.073 0.000 2.401 208 D HA -0.022 4.630 4.640 0.019 0.000 0.254 208 D C 1.248 177.580 176.300 0.053 0.000 1.192 208 D CA 0.228 54.253 54.000 0.042 0.000 0.885 208 D CB 0.954 41.756 40.800 0.003 0.000 1.147 208 D HN -0.047 nan 8.370 nan 0.000 0.478 209 Q N 2.111 121.969 119.800 0.097 0.000 2.424 209 Q HA -0.002 4.350 4.340 0.019 0.000 0.204 209 Q C 1.680 177.722 176.000 0.069 0.000 0.933 209 Q CA 0.214 56.133 55.803 0.194 0.000 0.929 209 Q CB 0.126 28.956 28.738 0.152 0.000 1.037 209 Q HN 0.448 nan 8.270 nan 0.000 0.511 210 S N 0.803 116.496 115.700 -0.011 0.000 2.419 210 S HA -0.104 4.378 4.470 0.019 0.000 0.235 210 S C 2.131 176.675 174.600 -0.092 0.000 1.019 210 S CA 1.095 59.271 58.200 -0.040 0.000 0.982 210 S CB -0.169 63.008 63.200 -0.038 0.000 0.789 210 S HN 0.176 nan 8.310 nan 0.000 0.490 211 V N -0.089 119.701 119.914 -0.207 0.000 2.358 211 V HA -0.114 4.017 4.120 0.019 0.000 0.246 211 V C 0.753 176.695 176.094 -0.253 0.000 1.047 211 V CA 1.047 63.172 62.300 -0.291 0.000 1.035 211 V CB -0.820 30.684 31.823 -0.531 0.000 0.658 211 V HN 0.474 nan 8.190 nan 0.000 0.452 212 Y N 1.732 121.996 120.300 -0.060 0.000 2.346 212 Y HA 0.323 4.876 4.550 0.005 0.000 0.330 212 Y C -1.752 174.011 175.900 -0.229 0.000 1.178 212 Y CA -2.877 55.104 58.100 -0.198 0.000 1.331 212 Y CB -0.412 37.896 38.460 -0.254 0.000 1.253 212 Y HN 0.097 nan 8.280 nan 0.000 0.529 213 P HA 0.026 nan 4.420 nan 0.000 0.269 213 P C -0.206 176.984 177.300 -0.183 0.000 1.215 213 P CA -0.243 62.755 63.100 -0.171 0.000 0.780 213 P CB 1.218 32.785 31.700 -0.221 0.000 0.898 214 K N 2.309 122.641 120.400 -0.113 0.000 2.009 214 K HA -0.156 4.175 4.320 0.019 0.000 0.210 214 K C 2.225 178.746 176.600 -0.131 0.000 1.049 214 K CA 2.400 58.633 56.287 -0.091 0.000 0.929 214 K CB -1.361 31.112 32.500 -0.044 0.000 0.714 214 K HN 0.523 nan 8.250 nan 0.000 0.440 215 A N 0.567 123.305 122.820 -0.136 0.000 1.978 215 A HA -0.170 4.161 4.320 0.019 0.000 0.220 215 A C 2.180 179.556 177.584 -0.347 0.000 1.170 215 A CA 1.553 53.527 52.037 -0.105 0.000 0.636 215 A CB -0.604 18.454 19.000 0.097 0.000 0.810 215 A HN 0.324 nan 8.150 nan 0.000 0.448 216 L N -1.135 119.648 121.223 -0.734 0.000 2.068 216 L HA -0.050 4.302 4.340 0.019 0.000 0.204 216 L C 2.571 179.270 176.870 -0.284 0.000 1.076 216 L CA 1.137 55.463 54.840 -0.857 0.000 0.753 216 L CB -0.214 41.223 42.059 -1.036 0.000 0.910 216 L HN 0.287 nan 8.230 nan 0.000 0.439 217 R N -0.047 120.319 120.500 -0.223 0.000 2.241 217 R HA -0.135 4.217 4.340 0.019 0.000 0.224 217 R C 1.463 177.713 176.300 -0.082 0.000 1.101 217 R CA 1.253 57.291 56.100 -0.104 0.000 0.995 217 R CB -0.298 29.965 30.300 -0.063 0.000 0.870 217 R HN 0.450 nan 8.270 nan 0.000 0.463 218 D N 0.181 120.520 120.400 -0.102 0.000 2.277 218 D HA -0.087 4.565 4.640 0.019 0.000 0.208 218 D C 1.176 177.401 176.300 -0.126 0.000 0.962 218 D CA 1.040 54.990 54.000 -0.083 0.000 0.865 218 D CB 0.203 40.969 40.800 -0.057 0.000 0.939 218 D HN 0.364 nan 8.370 nan 0.000 0.510 219 E N -1.324 118.750 120.200 -0.211 0.000 2.413 219 E HA 0.079 4.440 4.350 0.019 0.000 0.203 219 E C -0.271 175.939 176.600 -0.651 0.000 0.957 219 E CA 0.073 56.193 56.400 -0.467 0.000 0.950 219 E CB 0.869 30.182 29.700 -0.645 0.000 0.957 219 E HN 0.249 nan 8.360 nan 0.000 0.497 220 Y N -0.069 120.206 120.300 -0.043 0.000 2.492 220 Y HA 0.443 5.008 4.550 0.026 0.000 0.346 220 Y C -0.324 175.549 175.900 -0.046 0.000 0.997 220 Y CA -0.966 57.110 58.100 -0.039 0.000 1.025 220 Y CB 1.722 40.130 38.460 -0.087 0.000 1.263 220 Y HN -0.193 nan 8.280 nan 0.000 0.454 221 I N 4.241 124.931 120.570 0.200 0.000 2.336 221 I HA 0.287 4.468 4.170 0.019 0.000 0.292 221 I C -0.590 175.606 176.117 0.130 0.000 0.991 221 I CA -0.672 60.714 61.300 0.142 0.000 1.227 221 I CB 0.926 39.023 38.000 0.161 0.000 1.366 221 I HN 0.416 nan 8.210 nan 0.000 0.466 222 M N 4.793 124.400 119.600 0.012 0.000 2.180 222 M HA 0.309 4.801 4.480 0.019 0.000 0.358 222 M C 0.166 176.504 176.300 0.063 0.000 1.233 222 M CA 0.419 55.672 55.300 -0.078 0.000 1.114 222 M CB 1.066 33.458 32.600 -0.346 0.000 1.594 222 M HN 0.609 nan 8.290 nan 0.000 0.467 223 S N 2.082 117.822 115.700 0.066 0.000 3.362 223 S HA 0.532 5.014 4.470 0.019 0.000 0.235 223 S C -0.122 174.526 174.600 0.081 0.000 1.026 223 S CA -0.563 57.715 58.200 0.130 0.000 1.257 223 S CB 0.877 64.228 63.200 0.252 0.000 1.187 223 S HN 0.539 nan 8.310 nan 0.000 0.660 224 K N 2.279 122.726 120.400 0.077 0.000 2.336 224 K HA 0.216 4.547 4.320 0.019 0.000 0.262 224 K C -0.249 176.375 176.600 0.041 0.000 0.992 224 K CA 0.227 56.551 56.287 0.061 0.000 0.927 224 K CB -0.255 32.279 32.500 0.056 0.000 0.956 224 K HN 0.563 nan 8.250 nan 0.000 0.495 225 T N 2.295 116.878 114.554 0.048 0.000 2.851 225 T HA 0.187 4.548 4.350 0.019 0.000 0.298 225 T C 1.168 175.880 174.700 0.021 0.000 0.977 225 T CA -0.349 61.773 62.100 0.038 0.000 1.126 225 T CB 0.197 69.092 68.868 0.046 0.000 0.916 225 T HN 0.298 nan 8.240 nan 0.000 0.529 226 L N 2.849 124.076 121.223 0.006 0.000 2.737 226 L HA 0.331 4.682 4.340 0.019 0.000 0.236 226 L C 1.537 178.408 176.870 0.002 0.000 1.219 226 L CA -0.453 54.386 54.840 -0.001 0.000 1.021 226 L CB -1.271 40.777 42.059 -0.018 0.000 1.291 226 L HN 1.031 nan 8.230 nan 0.000 0.470 234 V N 3.558 123.479 119.914 0.011 0.000 2.487 234 V HA 0.686 4.817 4.120 0.019 0.000 0.298 234 V C -1.054 175.038 176.094 -0.003 0.000 1.028 234 V CA -0.401 61.898 62.300 -0.000 0.000 0.860 234 V CB 1.486 33.298 31.823 -0.020 0.000 0.991 234 V HN 0.447 nan 8.190 nan 0.000 0.427 235 K N 4.953 125.346 120.400 -0.013 0.000 2.203 235 K HA 0.545 4.876 4.320 0.019 0.000 0.251 235 K C -1.018 175.530 176.600 -0.087 0.000 0.944 235 K CA -0.921 55.349 56.287 -0.028 0.000 0.829 235 K CB 2.266 34.761 32.500 -0.009 0.000 1.125 235 K HN 0.632 nan 8.250 nan 0.000 0.430 236 L N 1.973 123.138 121.223 -0.096 0.000 2.380 236 L HA 0.404 4.755 4.340 0.019 0.000 0.273 236 L C -0.762 175.967 176.870 -0.235 0.000 1.138 236 L CA 0.642 55.370 54.840 -0.185 0.000 0.832 236 L CB 0.778 42.736 42.059 -0.169 0.000 1.124 236 L HN 0.796 nan 8.230 nan 0.000 0.454 237 A N 3.981 126.579 122.820 -0.371 0.000 2.566 237 A HA 0.826 5.157 4.320 0.019 0.000 0.292 237 A C -1.593 175.707 177.584 -0.473 0.000 1.112 237 A CA -0.519 51.339 52.037 -0.297 0.000 0.707 237 A CB 0.922 19.777 19.000 -0.242 0.000 1.302 237 A HN 0.551 nan 8.150 nan 0.000 0.409 238 F N 0.433 120.436 119.950 0.089 0.000 2.551 238 F HA 0.387 4.927 4.527 0.022 0.000 0.316 238 F C 0.365 176.289 175.800 0.207 0.000 1.089 238 F CA -0.379 57.693 58.000 0.120 0.000 0.915 238 F CB 2.053 41.086 39.000 0.056 0.000 1.186 238 F HN 0.567 nan 8.300 nan 0.000 0.456 239 E N 3.034 123.439 120.200 0.342 0.000 2.324 239 E HA 0.121 4.482 4.350 0.019 0.000 0.271 239 E C 0.712 177.354 176.600 0.070 0.000 1.028 239 E CA -0.208 56.272 56.400 0.133 0.000 0.890 239 E CB 0.885 30.640 29.700 0.091 0.000 1.004 239 E HN 0.620 nan 8.360 nan 0.000 0.431 240 R N 2.711 123.191 120.500 -0.034 0.000 2.103 240 R HA -0.217 4.135 4.340 0.019 0.000 0.242 240 R C 1.610 177.899 176.300 -0.017 0.000 1.142 240 R CA 1.741 57.828 56.100 -0.022 0.000 0.960 240 R CB -0.094 30.168 30.300 -0.063 0.000 0.858 240 R HN 0.404 nan 8.270 nan 0.000 0.439 241 K N -0.565 119.817 120.400 -0.030 0.000 2.020 241 K HA -0.034 4.298 4.320 0.019 0.000 0.206 241 K C 2.188 178.790 176.600 0.002 0.000 1.038 241 K CA 1.727 58.003 56.287 -0.019 0.000 0.947 241 K CB -0.234 32.249 32.500 -0.029 0.000 0.744 241 K HN 0.229 nan 8.250 nan 0.000 0.442 242 T N -1.429 113.135 114.554 0.017 0.000 3.055 242 T HA -0.063 4.299 4.350 0.019 0.000 0.265 242 T C 1.206 175.941 174.700 0.060 0.000 1.111 242 T CA 0.390 62.511 62.100 0.034 0.000 1.118 242 T CB -0.764 68.128 68.868 0.041 0.000 0.909 242 T HN 0.385 nan 8.240 nan 0.000 0.501 243 C N 1.875 121.226 119.300 0.086 0.000 4.056 243 C HA -0.133 4.338 4.460 0.019 0.000 0.302 243 C C 0.198 175.332 174.990 0.239 0.000 1.356 243 C CA 0.231 59.334 59.018 0.142 0.000 2.074 243 C CB -2.454 25.306 27.740 0.033 0.000 1.328 243 C HN 0.805 nan 8.230 nan 0.000 0.684 244 K N 1.421 121.966 120.400 0.241 0.000 2.221 244 K HA 0.534 4.866 4.320 0.019 0.000 0.258 244 K C 0.124 176.817 176.600 0.155 0.000 0.944 244 K CA -0.645 55.756 56.287 0.190 0.000 0.823 244 K CB 0.741 33.310 32.500 0.115 0.000 1.113 244 K HN 0.560 nan 8.250 nan 0.000 0.431 245 K N 2.155 122.582 120.400 0.045 0.000 2.448 245 K HA 0.119 4.450 4.320 0.019 0.000 0.278 245 K C -0.140 176.364 176.600 -0.160 0.000 1.009 245 K CA -0.369 55.766 56.287 -0.253 0.000 0.995 245 K CB 0.724 33.101 32.500 -0.206 0.000 0.917 245 K HN 0.420 nan 8.250 nan 0.000 0.481 246 V N -1.618 118.153 119.914 -0.237 0.000 3.160 246 V HA 0.858 4.990 4.120 0.019 0.000 0.310 246 V C -0.927 175.044 176.094 -0.204 0.000 1.181 246 V CA -1.292 60.913 62.300 -0.159 0.000 1.047 246 V CB 1.853 33.608 31.823 -0.113 0.000 1.068 246 V HN 0.780 nan 8.190 nan 0.000 0.441 247 A N 1.966 124.696 122.820 -0.149 0.000 2.340 247 A HA 0.937 5.268 4.320 0.019 0.000 0.331 247 A C -0.674 176.837 177.584 -0.123 0.000 1.140 247 A CA -0.757 51.201 52.037 -0.132 0.000 0.801 247 A CB 0.954 19.898 19.000 -0.093 0.000 1.234 247 A HN 0.936 nan 8.150 nan 0.000 0.469 248 I N 1.883 122.392 120.570 -0.102 0.000 2.439 248 I HA 0.447 4.628 4.170 0.019 0.000 0.283 248 I C 0.793 176.911 176.117 0.002 0.000 1.023 248 I CA -0.588 60.681 61.300 -0.052 0.000 1.100 248 I CB 1.561 39.515 38.000 -0.077 0.000 1.238 248 I HN 0.874 nan 8.210 nan 0.000 0.445 249 R N 6.555 127.066 120.500 0.019 0.000 2.438 249 R HA 0.752 5.104 4.340 0.019 0.000 0.287 249 R C -0.787 175.527 176.300 0.023 0.000 1.077 249 R CA 0.113 56.225 56.100 0.019 0.000 1.034 249 R CB 0.208 30.515 30.300 0.012 0.000 0.993 249 R HN 0.663 nan 8.270 nan 0.000 0.459 250 I N 2.182 122.745 120.570 -0.012 0.000 2.509 250 I HA 0.431 4.612 4.170 0.019 0.000 0.293 250 I C 0.084 176.168 176.117 -0.056 0.000 1.020 250 I CA -0.580 60.651 61.300 -0.115 0.000 1.088 250 I CB 2.050 39.982 38.000 -0.114 0.000 1.267 250 I HN 0.569 nan 8.210 nan 0.000 0.430 251 I N 2.432 122.978 120.570 -0.039 0.000 4.300 251 I HA 0.300 4.482 4.170 0.019 0.000 0.234 251 I C 0.657 176.798 176.117 0.040 0.000 1.037 251 I CA 0.707 62.040 61.300 0.055 0.000 1.620 251 I CB 0.164 38.262 38.000 0.164 0.000 1.514 251 I HN 0.849 nan 8.210 nan 0.000 0.462 252 S N -1.220 114.512 115.700 0.053 0.000 2.615 252 S HA 0.284 4.766 4.470 0.019 0.000 0.272 252 S C -1.185 173.407 174.600 -0.013 0.000 1.112 252 S CA -1.154 57.052 58.200 0.010 0.000 0.985 252 S CB 0.269 63.487 63.200 0.029 0.000 1.205 252 S HN 0.174 nan 8.310 nan 0.000 0.469 269 N N 0.640 119.362 118.700 0.038 0.000 2.290 269 N HA -0.002 4.749 4.740 0.019 0.000 0.179 269 N C 0.857 176.351 175.510 -0.027 0.000 1.016 269 N CA 0.765 53.817 53.050 0.004 0.000 0.871 269 N CB 0.413 38.896 38.487 -0.006 0.000 0.987 269 N HN 0.087 nan 8.380 nan 0.000 0.431 270 V N 1.705 121.598 119.914 -0.033 0.000 2.085 270 V HA 0.084 4.215 4.120 0.019 0.000 0.282 270 V C 1.068 177.057 176.094 -0.174 0.000 1.787 270 V CA 0.550 62.791 62.300 -0.100 0.000 1.715 270 V CB -0.501 31.263 31.823 -0.098 0.000 1.501 270 V HN 0.346 nan 8.190 nan 0.000 0.506 271 E N 0.358 120.477 120.200 -0.135 0.000 2.583 271 E HA -0.011 4.350 4.350 0.019 0.000 0.204 271 E C 1.695 178.164 176.600 -0.218 0.000 0.860 271 E CA 0.820 57.127 56.400 -0.155 0.000 1.473 271 E CB 0.868 30.596 29.700 0.046 0.000 1.469 271 E HN 0.560 nan 8.360 nan 0.000 0.788 272 T N 1.172 115.645 114.554 -0.136 0.000 3.088 272 T HA 0.022 4.383 4.350 0.019 0.000 0.259 272 T C 1.466 176.076 174.700 -0.150 0.000 1.122 272 T CA 0.675 62.696 62.100 -0.132 0.000 1.095 272 T CB 0.186 69.008 68.868 -0.077 0.000 0.930 272 T HN 0.176 nan 8.240 nan 0.000 0.508 273 E N 0.881 120.987 120.200 -0.157 0.000 2.204 273 E HA -0.122 4.239 4.350 0.019 0.000 0.195 273 E C 1.640 178.133 176.600 -0.178 0.000 0.990 273 E CA 0.734 57.044 56.400 -0.150 0.000 0.821 273 E CB 0.005 29.622 29.700 -0.137 0.000 0.750 273 E HN 0.325 nan 8.360 nan 0.000 0.477 274 I N 1.395 121.803 120.570 -0.269 0.000 2.286 274 I HA -0.172 4.009 4.170 0.019 0.000 0.245 274 I C 2.230 178.196 176.117 -0.252 0.000 1.104 274 I CA 0.964 62.067 61.300 -0.328 0.000 1.397 274 I CB -1.202 36.385 38.000 -0.688 0.000 1.072 274 I HN 0.134 nan 8.210 nan 0.000 0.417 275 E N 1.102 121.156 120.200 -0.244 0.000 2.097 275 E HA -0.201 4.160 4.350 0.019 0.000 0.196 275 E C 2.329 178.870 176.600 -0.098 0.000 1.000 275 E CA 1.320 57.629 56.400 -0.152 0.000 0.804 275 E CB -0.284 29.343 29.700 -0.121 0.000 0.740 275 E HN 0.508 nan 8.360 nan 0.000 0.454 276 I N 0.744 121.253 120.570 -0.102 0.000 2.361 276 I HA -0.253 3.929 4.170 0.019 0.000 0.251 276 I C 2.399 178.476 176.117 -0.067 0.000 1.133 276 I CA 0.770 62.020 61.300 -0.082 0.000 1.413 276 I CB -0.233 37.708 38.000 -0.097 0.000 1.073 276 I HN 0.022 nan 8.210 nan 0.000 0.424 277 L N 0.419 121.602 121.223 -0.067 0.000 2.156 277 L HA -0.139 4.212 4.340 0.019 0.000 0.208 277 L C 2.535 179.420 176.870 0.024 0.000 1.095 277 L CA 1.085 55.915 54.840 -0.016 0.000 0.770 277 L CB -0.454 41.616 42.059 0.019 0.000 0.914 277 L HN 0.189 nan 8.230 nan 0.000 0.439 278 K N 0.108 120.503 120.400 -0.007 0.000 2.228 278 K HA -0.108 4.224 4.320 0.019 0.000 0.202 278 K C 2.001 178.616 176.600 0.026 0.000 1.051 278 K CA 0.647 56.941 56.287 0.012 0.000 0.960 278 K CB 0.274 32.766 32.500 -0.013 0.000 0.743 278 K HN 0.090 nan 8.250 nan 0.000 0.458 279 K N 0.806 121.214 120.400 0.015 0.000 2.148 279 K HA -0.022 4.309 4.320 0.019 0.000 0.204 279 K C 0.649 177.299 176.600 0.083 0.000 1.050 279 K CA 0.442 56.748 56.287 0.031 0.000 0.942 279 K CB -0.269 32.236 32.500 0.007 0.000 0.724 279 K HN 0.204 nan 8.250 nan 0.000 0.446 280 L N 2.751 124.039 121.223 0.108 0.000 2.584 280 L HA -0.075 4.276 4.340 0.019 0.000 0.272 280 L C 0.270 177.251 176.870 0.184 0.000 1.195 280 L CA 0.032 55.013 54.840 0.235 0.000 0.920 280 L CB -0.294 41.904 42.059 0.231 0.000 1.173 280 L HN 0.030 nan 8.230 nan 0.000 0.489 281 N N 2.992 121.803 118.700 0.185 0.000 2.617 281 N HA 0.263 5.015 4.740 0.019 0.000 0.263 281 N C -1.341 174.066 175.510 -0.173 0.000 1.074 281 N CA -0.350 52.713 53.050 0.023 0.000 0.841 281 N CB 0.506 39.016 38.487 0.037 0.000 1.221 281 N HN 0.475 nan 8.380 nan 0.000 0.529 282 H N 3.522 122.386 119.070 -0.344 0.000 2.865 282 H HA 0.360 4.928 4.556 0.019 0.000 0.362 282 H C -2.238 172.979 175.328 -0.184 0.000 1.114 282 H CA -1.512 54.278 56.048 -0.430 0.000 1.208 282 H CB 2.767 32.006 29.762 -0.871 0.000 1.727 282 H HN 0.286 nan 8.280 nan 0.000 0.534 283 P HA -0.049 nan 4.420 nan 0.000 0.222 283 P C 0.747 178.146 177.300 0.166 0.000 1.147 283 P CA 0.694 63.800 63.100 0.011 0.000 0.790 283 P CB 0.166 31.824 31.700 -0.071 0.000 0.780 284 C N 0.032 119.569 119.300 0.396 0.000 2.614 284 C HA 0.406 4.877 4.460 0.019 0.000 0.299 284 C C 1.029 176.069 174.990 0.083 0.000 1.293 284 C CA -0.265 58.876 59.018 0.205 0.000 1.713 284 C CB -1.820 26.019 27.740 0.165 0.000 1.890 284 C HN 0.128 nan 8.230 nan 0.000 0.602 285 I N 0.656 121.290 120.570 0.106 0.000 2.569 285 I HA 0.337 4.518 4.170 0.019 0.000 0.290 285 I C -0.368 175.810 176.117 0.101 0.000 1.088 285 I CA -0.546 60.817 61.300 0.105 0.000 1.047 285 I CB 1.499 39.561 38.000 0.104 0.000 1.237 285 I HN -0.117 nan 8.210 nan 0.000 0.421 286 I N 6.421 127.044 120.570 0.088 0.000 2.741 286 I HA -0.004 4.178 4.170 0.019 0.000 0.288 286 I C 0.375 176.541 176.117 0.081 0.000 1.192 286 I CA 0.196 61.521 61.300 0.042 0.000 1.426 286 I CB 0.123 38.100 38.000 -0.039 0.000 1.367 286 I HN 0.372 nan 8.210 nan 0.000 0.563 287 K N 7.417 127.851 120.400 0.057 0.000 2.218 287 K HA 0.382 4.713 4.320 0.019 0.000 0.276 287 K C -0.121 176.515 176.600 0.060 0.000 1.022 287 K CA -0.531 55.795 56.287 0.065 0.000 0.946 287 K CB 1.201 33.730 32.500 0.048 0.000 1.000 287 K HN 0.439 nan 8.250 nan 0.000 0.468 288 I N 3.647 124.260 120.570 0.072 0.000 2.243 288 I HA 0.028 4.210 4.170 0.019 0.000 0.297 288 I C 1.637 177.792 176.117 0.064 0.000 1.161 288 I CA -0.000 61.339 61.300 0.066 0.000 1.298 288 I CB 0.301 38.342 38.000 0.068 0.000 1.475 288 I HN 0.491 nan 8.210 nan 0.000 0.561 289 K N 3.296 123.734 120.400 0.062 0.000 2.147 289 K HA -0.084 4.248 4.320 0.019 0.000 0.205 289 K C 0.611 177.267 176.600 0.092 0.000 1.049 289 K CA 1.053 57.385 56.287 0.076 0.000 0.936 289 K CB 0.224 32.774 32.500 0.083 0.000 0.722 289 K HN 0.530 nan 8.250 nan 0.000 0.446 290 N N -1.649 117.104 118.700 0.089 0.000 3.043 290 N HA 0.123 4.875 4.740 0.019 0.000 0.243 290 N C -2.222 173.329 175.510 0.070 0.000 1.347 290 N CA -0.612 52.471 53.050 0.055 0.000 0.896 290 N CB 0.996 39.557 38.487 0.123 0.000 1.501 290 N HN -0.080 nan 8.380 nan 0.000 0.504 291 F N 2.082 121.869 119.950 -0.271 0.000 2.547 291 F HA 0.727 5.263 4.527 0.016 0.000 0.316 291 F C -1.803 173.756 175.800 -0.402 0.000 1.121 291 F CA -0.657 57.236 58.000 -0.178 0.000 0.911 291 F CB 0.940 39.896 39.000 -0.072 0.000 1.179 291 F HN 0.342 nan 8.300 nan 0.000 0.443 292 F N 4.681 124.212 119.950 -0.698 0.000 2.539 292 F HA 0.275 4.812 4.527 0.016 0.000 0.328 292 F C -0.638 174.790 175.800 -0.621 0.000 1.148 292 F CA -0.836 56.861 58.000 -0.505 0.000 0.940 292 F CB 1.437 40.363 39.000 -0.124 0.000 1.194 292 F HN 0.352 nan 8.300 nan 0.000 0.438 293 D N 2.872 123.061 120.400 -0.352 0.000 2.427 293 D HA 0.574 5.225 4.640 0.019 0.000 0.226 293 D C -0.020 176.305 176.300 0.042 0.000 1.076 293 D CA 0.116 54.064 54.000 -0.087 0.000 0.849 293 D CB 1.752 42.638 40.800 0.144 0.000 1.052 293 D HN 0.632 nan 8.370 nan 0.000 0.515 294 A N 3.787 126.654 122.820 0.079 0.000 1.964 294 A HA 0.234 4.566 4.320 0.019 0.000 0.198 294 A C 1.261 178.860 177.584 0.026 0.000 1.599 294 A CA 0.641 52.731 52.037 0.087 0.000 0.968 294 A CB 0.298 19.385 19.000 0.146 0.000 1.029 294 A HN 0.530 nan 8.150 nan 0.000 0.508 295 E N -2.771 117.427 120.200 -0.003 0.000 2.058 295 E HA 0.013 4.375 4.350 0.019 0.000 0.189 295 E C -0.436 176.068 176.600 -0.161 0.000 0.942 295 E CA 0.626 56.986 56.400 -0.067 0.000 1.323 295 E CB 0.048 29.755 29.700 0.012 0.000 3.151 295 E HN 0.161 nan 8.360 nan 0.000 0.878 296 D N -0.573 119.704 120.400 -0.206 0.000 2.486 296 D HA 0.130 4.782 4.640 0.019 0.000 0.243 296 D C -0.902 175.199 176.300 -0.331 0.000 1.146 296 D CA 0.149 53.959 54.000 -0.317 0.000 0.821 296 D CB 0.754 41.337 40.800 -0.362 0.000 1.201 296 D HN 0.026 nan 8.370 nan 0.000 0.525 297 Y N 0.018 120.176 120.300 -0.236 0.000 2.622 297 Y HA -0.268 4.290 4.550 0.012 0.000 0.029 297 Y C -1.181 174.510 175.900 -0.347 0.000 1.826 297 Y CA -0.418 57.594 58.100 -0.147 0.000 1.335 297 Y CB -2.016 36.469 38.460 0.041 0.000 1.988 297 Y HN -0.012 nan 8.280 nan 0.000 0.271 298 Y N 3.803 124.176 120.300 0.122 0.000 2.376 298 Y HA 0.636 5.199 4.550 0.021 0.000 0.326 298 Y C 0.235 176.220 175.900 0.142 0.000 0.970 298 Y CA -0.978 57.196 58.100 0.123 0.000 1.248 298 Y CB 1.018 39.547 38.460 0.115 0.000 1.117 298 Y HN 0.363 nan 8.280 nan 0.000 0.476 299 I N 4.433 125.160 120.570 0.262 0.000 2.306 299 I HA 0.293 4.474 4.170 0.019 0.000 0.288 299 I C -0.519 175.675 176.117 0.128 0.000 1.036 299 I CA -0.874 60.575 61.300 0.249 0.000 1.221 299 I CB 0.797 38.924 38.000 0.211 0.000 1.385 299 I HN 0.238 nan 8.210 nan 0.000 0.472 300 V N 7.778 127.753 119.914 0.101 0.000 2.488 300 V HA 0.321 4.452 4.120 0.019 0.000 0.277 300 V C 0.318 176.415 176.094 0.005 0.000 1.046 300 V CA -0.078 62.212 62.300 -0.018 0.000 0.986 300 V CB 0.893 32.661 31.823 -0.092 0.000 0.989 300 V HN 0.514 nan 8.190 nan 0.000 0.475 301 L N 2.856 124.062 121.223 -0.029 0.000 2.256 301 L HA 0.507 4.859 4.340 0.019 0.000 0.261 301 L C 1.314 178.167 176.870 -0.029 0.000 1.022 301 L CA -0.534 54.296 54.840 -0.017 0.000 0.828 301 L CB 1.608 43.649 42.059 -0.031 0.000 1.374 301 L HN 0.497 nan 8.230 nan 0.000 0.436 302 E N 0.402 120.591 120.200 -0.018 0.000 2.107 302 E HA -0.024 4.337 4.350 0.019 0.000 0.191 302 E C -0.162 176.421 176.600 -0.028 0.000 0.982 302 E CA 0.301 56.694 56.400 -0.011 0.000 0.809 302 E CB 0.374 30.074 29.700 0.000 0.000 0.756 302 E HN 0.393 nan 8.360 nan 0.000 0.459 303 L N 1.218 122.415 121.223 -0.044 0.000 2.706 303 L HA -0.157 4.194 4.340 0.019 0.000 0.666 303 L C -1.348 175.501 176.870 -0.036 0.000 1.021 303 L CA 0.419 55.227 54.840 -0.053 0.000 1.360 303 L CB -0.775 41.237 42.059 -0.079 0.000 1.957 303 L HN 0.136 nan 8.230 nan 0.000 0.920 304 M N 3.643 123.223 119.600 -0.033 0.000 2.146 304 M HA 0.216 4.707 4.480 0.019 0.000 0.357 304 M C 1.434 177.724 176.300 -0.017 0.000 1.261 304 M CA 0.188 55.474 55.300 -0.023 0.000 1.106 304 M CB 1.051 33.634 32.600 -0.028 0.000 1.612 304 M HN 0.507 nan 8.290 nan 0.000 0.470 305 E N 2.746 122.942 120.200 -0.008 0.000 2.028 305 E HA 0.014 4.376 4.350 0.019 0.000 0.190 305 E C 1.691 178.294 176.600 0.006 0.000 0.984 305 E CA 1.548 57.949 56.400 0.002 0.000 0.800 305 E CB -0.187 29.519 29.700 0.011 0.000 0.758 305 E HN 0.984 nan 8.360 nan 0.000 0.448 306 G N -0.452 108.350 108.800 0.003 0.000 2.615 306 G HA2 0.100 4.071 3.960 0.019 0.000 0.213 306 G HA3 0.100 4.071 3.960 0.019 0.000 0.213 306 G C 0.850 175.753 174.900 0.005 0.000 1.135 306 G CA 0.700 45.803 45.100 0.005 0.000 0.772 306 G HN 0.608 nan 8.290 nan 0.000 0.542 307 G N -0.273 108.529 108.800 0.004 0.000 2.601 307 G HA2 -0.244 3.727 3.960 0.019 0.000 0.252 307 G HA3 -0.244 3.727 3.960 0.019 0.000 0.252 307 G C -0.221 174.687 174.900 0.012 0.000 1.294 307 G CA -0.082 45.027 45.100 0.014 0.000 0.912 307 G HN 0.538 nan 8.290 nan 0.000 0.574 308 E N 0.073 120.301 120.200 0.047 0.000 2.301 308 E HA 0.359 4.720 4.350 0.019 0.000 0.275 308 E C 1.406 178.051 176.600 0.074 0.000 1.030 308 E CA -0.670 55.770 56.400 0.067 0.000 0.852 308 E CB 1.441 31.221 29.700 0.134 0.000 1.060 308 E HN 0.432 nan 8.360 nan 0.000 0.401 309 L N 4.006 125.256 121.223 0.045 0.000 2.265 309 L HA -0.155 4.197 4.340 0.019 0.000 0.215 309 L C 1.619 178.560 176.870 0.118 0.000 1.117 309 L CA 1.516 56.385 54.840 0.048 0.000 0.782 309 L CB -0.453 41.615 42.059 0.014 0.000 0.914 309 L HN 0.697 nan 8.230 nan 0.000 0.441 310 F N 1.648 121.605 119.950 0.011 0.000 2.102 310 F HA -0.252 4.290 4.527 0.025 0.000 0.298 310 F C 2.183 178.008 175.800 0.041 0.000 1.105 310 F CA 2.043 60.063 58.000 0.032 0.000 1.239 310 F CB -0.356 38.660 39.000 0.026 0.000 0.991 310 F HN 0.211 nan 8.300 nan 0.000 0.474 311 D N 0.165 120.544 120.400 -0.034 0.000 2.263 311 D HA -0.183 4.469 4.640 0.019 0.000 0.208 311 D C 1.945 178.170 176.300 -0.125 0.000 0.971 311 D CA 1.038 54.957 54.000 -0.134 0.000 0.867 311 D CB -0.254 40.560 40.800 0.024 0.000 0.929 311 D HN 0.281 nan 8.370 nan 0.000 0.492 312 K N 0.480 120.845 120.400 -0.058 0.000 2.296 312 K HA -0.043 4.288 4.320 0.019 0.000 0.200 312 K C 1.717 178.291 176.600 -0.044 0.000 1.048 312 K CA 0.317 56.597 56.287 -0.012 0.000 0.966 312 K CB 0.386 32.928 32.500 0.071 0.000 0.754 312 K HN 0.111 nan 8.250 nan 0.000 0.466 313 V N -2.675 117.179 119.914 -0.100 0.000 3.528 313 V HA 0.274 4.405 4.120 0.019 0.000 0.294 313 V C 0.722 176.714 176.094 -0.169 0.000 1.404 313 V CA -0.647 61.595 62.300 -0.096 0.000 1.065 313 V CB 0.225 32.030 31.823 -0.031 0.000 0.904 313 V HN -0.115 nan 8.190 nan 0.000 0.435 314 V N 2.748 122.470 119.914 -0.320 0.000 2.843 314 V HA 0.545 4.676 4.120 0.019 0.000 0.305 314 V C 1.438 177.436 176.094 -0.160 0.000 1.065 314 V CA 1.622 63.709 62.300 -0.354 0.000 1.116 314 V CB 0.575 32.058 31.823 -0.566 0.000 0.968 314 V HN 1.224 nan 8.190 nan 0.000 0.487 315 G N 5.141 113.883 108.800 -0.097 0.000 2.171 315 G HA2 -0.226 3.746 3.960 0.019 0.000 0.238 315 G HA3 -0.226 3.746 3.960 0.019 0.000 0.238 315 G C 0.325 175.209 174.900 -0.027 0.000 1.039 315 G CA 0.323 45.395 45.100 -0.046 0.000 0.759 315 G HN 1.255 nan 8.290 nan 0.000 0.501 316 N N -1.439 117.255 118.700 -0.011 0.000 2.713 316 N HA -0.178 4.574 4.740 0.019 0.000 0.251 316 N C 0.780 176.286 175.510 -0.008 0.000 1.117 316 N CA 2.129 55.188 53.050 0.015 0.000 0.770 316 N CB -0.803 37.695 38.487 0.019 0.000 1.137 316 N HN 1.213 nan 8.380 nan 0.000 0.566 317 K N 0.580 120.961 120.400 -0.031 0.000 2.118 317 K HA 0.445 4.777 4.320 0.019 0.000 0.267 317 K C 0.582 177.148 176.600 -0.057 0.000 0.991 317 K CA -0.795 55.464 56.287 -0.045 0.000 0.916 317 K CB 1.785 34.258 32.500 -0.046 0.000 1.041 317 K HN 0.129 nan 8.250 nan 0.000 0.455 318 R N 2.944 123.398 120.500 -0.078 0.000 2.758 318 R HA 0.426 4.778 4.340 0.019 0.000 0.265 318 R C -0.813 175.435 176.300 -0.087 0.000 1.016 318 R CA -0.847 55.190 56.100 -0.106 0.000 1.040 318 R CB 0.578 30.772 30.300 -0.176 0.000 1.152 318 R HN 0.616 nan 8.270 nan 0.000 0.503 319 L N 1.246 122.419 121.223 -0.085 0.000 2.379 319 L HA 0.370 4.722 4.340 0.019 0.000 0.269 319 L C 0.840 177.656 176.870 -0.090 0.000 1.084 319 L CA -0.773 54.026 54.840 -0.068 0.000 0.802 319 L CB 1.028 43.061 42.059 -0.044 0.000 1.175 319 L HN 0.584 nan 8.230 nan 0.000 0.448 320 K N 1.628 121.979 120.400 -0.083 0.000 2.530 320 K HA -0.132 4.200 4.320 0.019 0.000 0.280 320 K C 1.018 177.579 176.600 -0.066 0.000 1.004 320 K CA 0.421 56.661 56.287 -0.077 0.000 1.071 320 K CB 0.496 32.949 32.500 -0.078 0.000 0.876 320 K HN 0.614 nan 8.250 nan 0.000 0.487 321 E N 3.038 123.222 120.200 -0.028 0.000 2.118 321 E HA -0.251 4.110 4.350 0.019 0.000 0.195 321 E C 1.599 178.244 176.600 0.075 0.000 0.992 321 E CA 1.378 57.816 56.400 0.063 0.000 0.804 321 E CB 0.053 29.815 29.700 0.103 0.000 0.741 321 E HN 0.752 nan 8.360 nan 0.000 0.458 322 A N 0.277 123.086 122.820 -0.017 0.000 1.908 322 A HA -0.195 4.136 4.320 0.019 0.000 0.218 322 A C 2.370 179.867 177.584 -0.145 0.000 1.181 322 A CA 2.148 54.134 52.037 -0.085 0.000 0.627 322 A CB -0.967 17.985 19.000 -0.081 0.000 0.818 322 A HN 0.334 nan 8.150 nan 0.000 0.445 323 T N -0.705 113.738 114.554 -0.185 0.000 2.746 323 T HA -0.186 4.176 4.350 0.019 0.000 0.267 323 T C 1.920 176.349 174.700 -0.451 0.000 1.039 323 T CA 1.455 63.322 62.100 -0.388 0.000 1.142 323 T CB -0.792 67.823 68.868 -0.422 0.000 0.866 323 T HN 0.572 nan 8.240 nan 0.000 0.444 324 C N 1.374 120.572 119.300 -0.171 0.000 2.393 324 C HA -0.101 4.371 4.460 0.019 0.000 0.276 324 C C 2.774 177.891 174.990 0.210 0.000 1.215 324 C CA 0.727 59.781 59.018 0.060 0.000 1.743 324 C CB -0.831 27.015 27.740 0.176 0.000 2.044 324 C HN 0.576 nan 8.230 nan 0.000 0.464 325 K N 0.223 120.681 120.400 0.096 0.000 2.044 325 K HA -0.188 4.143 4.320 0.019 0.000 0.210 325 K C 2.101 178.666 176.600 -0.058 0.000 1.049 325 K CA 1.329 57.460 56.287 -0.261 0.000 0.927 325 K CB -0.445 31.580 32.500 -0.792 0.000 0.713 325 K HN 0.413 nan 8.250 nan 0.000 0.443 326 L N 0.692 121.865 121.223 -0.084 0.000 2.012 326 L HA -0.237 4.114 4.340 0.019 0.000 0.210 326 L C 2.002 179.017 176.870 0.242 0.000 1.073 326 L CA 1.891 56.741 54.840 0.017 0.000 0.748 326 L CB -0.766 41.278 42.059 -0.026 0.000 0.891 326 L HN 0.411 nan 8.230 nan 0.000 0.431 327 Y N -1.942 118.433 120.300 0.124 0.000 2.200 327 Y HA -0.315 4.247 4.550 0.021 0.000 0.290 327 Y C 2.530 178.520 175.900 0.150 0.000 1.137 327 Y CA 0.782 58.959 58.100 0.130 0.000 1.163 327 Y CB -0.318 38.222 38.460 0.134 0.000 0.988 327 Y HN 0.122 nan 8.280 nan 0.000 0.518 328 F N -0.101 120.002 119.950 0.255 0.000 2.186 328 F HA -0.255 4.283 4.527 0.018 0.000 0.299 328 F C 2.395 178.280 175.800 0.142 0.000 1.090 328 F CA 0.907 59.029 58.000 0.204 0.000 1.307 328 F CB -0.716 38.465 39.000 0.302 0.000 1.019 328 F HN 0.051 nan 8.300 nan 0.000 0.489 329 Y N 1.202 121.524 120.300 0.037 0.000 2.070 329 Y HA -0.316 4.245 4.550 0.019 0.000 0.280 329 Y C 2.509 178.252 175.900 -0.262 0.000 1.148 329 Y CA 2.362 60.380 58.100 -0.138 0.000 1.125 329 Y CB -0.859 37.482 38.460 -0.199 0.000 0.975 329 Y HN 0.153 nan 8.280 nan 0.000 0.492 330 Q N -0.348 119.362 119.800 -0.150 0.000 2.077 330 Q HA -0.291 4.060 4.340 0.019 0.000 0.206 330 Q C 2.408 178.259 176.000 -0.249 0.000 0.989 330 Q CA 2.320 57.987 55.803 -0.226 0.000 0.853 330 Q CB -0.357 28.384 28.738 0.006 0.000 0.907 330 Q HN 0.576 nan 8.270 nan 0.000 0.418 331 M N 0.279 119.741 119.600 -0.229 0.000 2.082 331 M HA -0.236 4.255 4.480 0.019 0.000 0.258 331 M C 2.206 178.261 176.300 -0.409 0.000 1.069 331 M CA 1.550 56.669 55.300 -0.301 0.000 1.102 331 M CB -0.317 32.084 32.600 -0.331 0.000 1.336 331 M HN 0.224 nan 8.290 nan 0.000 0.404 332 L N -0.159 120.740 121.223 -0.540 0.000 2.012 332 L HA -0.269 4.082 4.340 0.019 0.000 0.210 332 L C 2.382 179.030 176.870 -0.370 0.000 1.073 332 L CA 1.292 55.856 54.840 -0.459 0.000 0.748 332 L CB -0.625 41.185 42.059 -0.415 0.000 0.891 332 L HN 0.369 nan 8.230 nan 0.000 0.431 333 L N -0.679 120.286 121.223 -0.431 0.000 1.990 333 L HA -0.276 4.076 4.340 0.019 0.000 0.213 333 L C 2.897 179.552 176.870 -0.358 0.000 1.072 333 L CA 1.531 56.170 54.840 -0.335 0.000 0.755 333 L CB -0.949 40.926 42.059 -0.307 0.000 0.889 333 L HN 0.306 nan 8.230 nan 0.000 0.432 334 A N -0.120 122.436 122.820 -0.441 0.000 1.865 334 A HA -0.187 4.144 4.320 0.019 0.000 0.217 334 A C 2.322 179.733 177.584 -0.289 0.000 1.191 334 A CA 2.164 53.903 52.037 -0.497 0.000 0.623 334 A CB -0.998 17.822 19.000 -0.300 0.000 0.826 334 A HN 0.214 nan 8.150 nan 0.000 0.444 335 V N 0.012 119.753 119.914 -0.288 0.000 2.332 335 V HA -0.349 3.782 4.120 0.019 0.000 0.248 335 V C 2.760 178.536 176.094 -0.529 0.000 1.055 335 V CA 2.472 64.549 62.300 -0.372 0.000 1.038 335 V CB -0.919 30.679 31.823 -0.374 0.000 0.651 335 V HN 0.792 nan 8.190 nan 0.000 0.450 336 Q N -0.837 118.753 119.800 -0.351 0.000 2.061 336 Q HA -0.291 4.060 4.340 0.019 0.000 0.204 336 Q C 2.227 178.170 176.000 -0.094 0.000 0.984 336 Q CA 2.510 58.191 55.803 -0.204 0.000 0.846 336 Q CB -0.408 28.268 28.738 -0.104 0.000 0.902 336 Q HN 0.761 nan 8.270 nan 0.000 0.421 337 Y N 0.642 120.819 120.300 -0.205 0.000 2.097 337 Y HA -0.270 4.291 4.550 0.018 0.000 0.282 337 Y C 1.802 177.633 175.900 -0.114 0.000 1.152 337 Y CA 1.907 59.930 58.100 -0.128 0.000 1.136 337 Y CB -0.330 38.020 38.460 -0.183 0.000 0.975 337 Y HN 0.135 nan 8.280 nan 0.000 0.498 338 L N -0.512 120.671 121.223 -0.066 0.000 2.013 338 L HA -0.360 3.991 4.340 0.019 0.000 0.212 338 L C 2.516 179.334 176.870 -0.087 0.000 1.073 338 L CA 2.090 56.848 54.840 -0.135 0.000 0.753 338 L CB -0.889 41.114 42.059 -0.093 0.000 0.890 338 L HN 0.438 nan 8.230 nan 0.000 0.432 339 H N -0.304 118.695 119.070 -0.118 0.000 2.290 339 H HA -0.193 4.374 4.556 0.018 0.000 0.298 339 H C 2.067 177.314 175.328 -0.136 0.000 1.087 339 H CA 1.407 57.396 56.048 -0.099 0.000 1.291 339 H CB 0.044 29.774 29.762 -0.052 0.000 1.369 339 H HN 0.495 nan 8.280 nan 0.000 0.492 340 E N 0.676 120.861 120.200 -0.025 0.000 2.516 340 E HA -0.079 4.282 4.350 0.019 0.000 0.199 340 E C 0.503 176.986 176.600 -0.194 0.000 1.069 340 E CA 0.436 56.778 56.400 -0.098 0.000 0.876 340 E CB -0.006 29.646 29.700 -0.080 0.000 0.843 340 E HN 0.453 nan 8.360 nan 0.000 0.530 341 N N 0.793 119.328 118.700 -0.276 0.000 2.321 341 N HA 0.079 4.831 4.740 0.019 0.000 0.242 341 N C 0.448 175.837 175.510 -0.200 0.000 1.141 341 N CA 0.566 53.440 53.050 -0.293 0.000 0.864 341 N CB 1.174 39.382 38.487 -0.465 0.000 1.100 341 N HN 0.388 nan 8.380 nan 0.000 0.510 342 G N 1.238 109.952 108.800 -0.144 0.000 2.203 342 G HA2 -0.281 3.690 3.960 0.019 0.000 0.263 342 G HA3 -0.281 3.690 3.960 0.019 0.000 0.263 342 G C 0.025 174.848 174.900 -0.129 0.000 1.012 342 G CA 0.151 45.178 45.100 -0.123 0.000 0.749 342 G HN 0.388 nan 8.290 nan 0.000 0.512 343 I N 0.403 120.899 120.570 -0.124 0.000 2.389 343 I HA 0.476 4.657 4.170 0.019 0.000 0.288 343 I C 0.284 176.405 176.117 0.006 0.000 0.999 343 I CA -0.993 60.227 61.300 -0.134 0.000 1.129 343 I CB 1.589 39.419 38.000 -0.283 0.000 1.288 343 I HN -0.046 nan 8.210 nan 0.000 0.444 344 I N 5.612 126.185 120.570 0.005 0.000 2.321 344 I HA 0.152 4.333 4.170 0.019 0.000 0.291 344 I C 1.373 177.589 176.117 0.166 0.000 0.998 344 I CA -0.377 60.997 61.300 0.124 0.000 1.227 344 I CB 1.137 39.165 38.000 0.047 0.000 1.368 344 I HN 0.672 nan 8.210 nan 0.000 0.466 345 H N 6.896 126.070 119.070 0.174 0.000 2.353 345 H HA -0.104 4.462 4.556 0.018 0.000 0.300 345 H C 1.823 177.266 175.328 0.192 0.000 1.090 345 H CA 1.861 58.025 56.048 0.193 0.000 1.327 345 H CB 0.401 30.280 29.762 0.194 0.000 1.383 345 H HN 0.676 nan 8.280 nan 0.000 0.508 346 R N 0.486 121.224 120.500 0.397 0.000 3.769 346 R HA -0.212 4.139 4.340 0.019 0.000 0.443 346 R C -0.855 175.625 176.300 0.301 0.000 0.647 346 R CA 1.784 58.078 56.100 0.322 0.000 1.563 346 R CB -1.790 28.707 30.300 0.329 0.000 2.174 346 R HN 0.520 nan 8.270 nan 0.000 0.403 347 D N 0.633 121.286 120.400 0.423 0.000 2.364 347 D HA 0.310 4.962 4.640 0.019 0.000 0.251 347 D C -1.608 174.811 176.300 0.199 0.000 1.282 347 D CA -0.451 53.724 54.000 0.292 0.000 0.927 347 D CB 0.466 41.395 40.800 0.216 0.000 1.267 347 D HN 0.061 nan 8.370 nan 0.000 0.531 348 L N 3.860 125.073 121.223 -0.017 0.000 2.280 348 L HA 0.583 4.935 4.340 0.019 0.000 0.287 348 L C -0.439 176.236 176.870 -0.326 0.000 1.023 348 L CA -0.170 54.483 54.840 -0.312 0.000 0.819 348 L CB 0.811 42.697 42.059 -0.288 0.000 1.212 348 L HN 0.434 nan 8.230 nan 0.000 0.420 349 K N 3.437 123.607 120.400 -0.384 0.000 2.533 349 K HA 0.603 4.934 4.320 0.019 0.000 0.272 349 K C -2.677 173.737 176.600 -0.310 0.000 0.985 349 K CA -1.704 54.220 56.287 -0.605 0.000 0.876 349 K CB 1.158 33.103 32.500 -0.925 0.000 1.452 349 K HN -0.010 nan 8.250 nan 0.000 0.439 350 P HA -0.306 nan 4.420 nan 0.000 0.219 350 P C 0.738 178.071 177.300 0.055 0.000 1.153 350 P CA 1.800 64.921 63.100 0.036 0.000 0.865 350 P CB 0.063 31.911 31.700 0.247 0.000 0.788 351 E N -1.252 118.932 120.200 -0.027 0.000 2.435 351 E HA -0.054 4.307 4.350 0.019 0.000 0.195 351 E C 1.052 177.610 176.600 -0.069 0.000 1.029 351 E CA 0.693 57.065 56.400 -0.047 0.000 0.865 351 E CB -1.119 28.455 29.700 -0.210 0.000 0.833 351 E HN 0.425 nan 8.360 nan 0.000 0.510 352 N N 0.503 119.146 118.700 -0.096 0.000 2.422 352 N HA 0.040 4.791 4.740 0.019 0.000 0.181 352 N C -0.329 175.132 175.510 -0.081 0.000 1.080 352 N CA -0.044 52.956 53.050 -0.084 0.000 0.893 352 N CB 0.812 39.242 38.487 -0.095 0.000 0.973 352 N HN -0.094 nan 8.380 nan 0.000 0.456 353 V N 2.640 122.508 119.914 -0.077 0.000 2.364 353 V HA 0.275 4.407 4.120 0.019 0.000 0.272 353 V C -0.105 175.948 176.094 -0.068 0.000 1.036 353 V CA -0.344 61.911 62.300 -0.076 0.000 0.880 353 V CB 1.068 32.850 31.823 -0.069 0.000 0.991 353 V HN 0.135 nan 8.190 nan 0.000 0.460 354 L N 5.900 127.078 121.223 -0.076 0.000 2.331 354 L HA 0.636 4.987 4.340 0.019 0.000 0.275 354 L C -0.519 176.287 176.870 -0.106 0.000 1.022 354 L CA -0.683 54.115 54.840 -0.071 0.000 0.812 354 L CB 1.762 43.789 42.059 -0.053 0.000 1.257 354 L HN 0.411 nan 8.230 nan 0.000 0.435 355 L N 0.780 121.943 121.223 -0.101 0.000 2.317 355 L HA 0.347 4.698 4.340 0.019 0.000 0.281 355 L C 1.157 177.993 176.870 -0.057 0.000 1.024 355 L CA -0.444 54.320 54.840 -0.126 0.000 0.810 355 L CB 1.807 43.783 42.059 -0.138 0.000 1.240 355 L HN 0.765 nan 8.230 nan 0.000 0.427 356 S N 0.351 116.027 115.700 -0.039 0.000 2.423 356 S HA -0.032 4.449 4.470 0.019 0.000 0.231 356 S C 0.792 175.394 174.600 0.005 0.000 1.014 356 S CA 0.553 58.748 58.200 -0.008 0.000 0.965 356 S CB -0.138 63.066 63.200 0.007 0.000 0.785 356 S HN 0.794 nan 8.310 nan 0.000 0.495 357 S N -0.893 114.814 115.700 0.012 0.000 2.705 357 S HA 0.540 5.021 4.470 0.019 0.000 0.280 357 S C 0.087 174.705 174.600 0.030 0.000 1.174 357 S CA -0.730 57.484 58.200 0.023 0.000 0.823 357 S CB 1.129 64.346 63.200 0.029 0.000 1.162 357 S HN -0.060 nan 8.310 nan 0.000 0.487 358 Q N 0.751 120.571 119.800 0.033 0.000 2.167 358 Q HA 0.192 4.543 4.340 0.019 0.000 0.202 358 Q C 0.022 176.053 176.000 0.051 0.000 0.970 358 Q CA 1.347 57.172 55.803 0.038 0.000 0.855 358 Q CB -0.419 28.337 28.738 0.031 0.000 0.911 358 Q HN 0.754 nan 8.270 nan 0.000 0.438 359 E N 0.161 120.393 120.200 0.054 0.000 2.413 359 E HA -0.090 4.271 4.350 0.019 0.000 0.263 359 E C 0.444 177.106 176.600 0.103 0.000 1.015 359 E CA -0.042 56.396 56.400 0.063 0.000 0.916 359 E CB 0.544 30.277 29.700 0.055 0.000 0.947 359 E HN 0.241 nan 8.360 nan 0.000 0.440 360 E N 1.728 121.986 120.200 0.097 0.000 2.072 360 E HA -0.147 4.214 4.350 0.019 0.000 0.191 360 E C -0.249 176.455 176.600 0.173 0.000 0.985 360 E CA 0.719 57.198 56.400 0.131 0.000 0.801 360 E CB 0.313 30.042 29.700 0.049 0.000 0.750 360 E HN 0.391 nan 8.360 nan 0.000 0.452 361 D N 0.708 121.177 120.400 0.115 0.000 2.374 361 D HA 0.112 4.764 4.640 0.019 0.000 0.240 361 D C -0.402 175.993 176.300 0.160 0.000 1.229 361 D CA 0.105 54.185 54.000 0.132 0.000 0.895 361 D CB 0.463 41.305 40.800 0.069 0.000 1.046 361 D HN 0.182 nan 8.370 nan 0.000 0.498 362 C N 0.885 120.328 119.300 0.238 0.000 3.332 362 C HA 0.593 5.065 4.460 0.019 0.000 0.329 362 C C -0.557 174.532 174.990 0.166 0.000 1.434 362 C CA -1.152 57.961 59.018 0.158 0.000 1.314 362 C CB 0.337 28.139 27.740 0.104 0.000 1.664 362 C HN 0.438 nan 8.230 nan 0.000 0.457 363 L N 1.625 122.910 121.223 0.104 0.000 2.397 363 L HA 0.443 4.794 4.340 0.019 0.000 0.271 363 L C -0.266 176.615 176.870 0.018 0.000 1.148 363 L CA -0.189 54.717 54.840 0.110 0.000 0.825 363 L CB 0.764 42.877 42.059 0.090 0.000 1.117 363 L HN 0.539 nan 8.230 nan 0.000 0.456 364 I N 3.276 123.857 120.570 0.018 0.000 2.412 364 I HA 0.349 4.531 4.170 0.019 0.000 0.296 364 I C -0.165 175.940 176.117 -0.021 0.000 0.987 364 I CA -0.332 60.918 61.300 -0.083 0.000 1.180 364 I CB 1.449 39.375 38.000 -0.124 0.000 1.340 364 I HN 0.446 nan 8.210 nan 0.000 0.455 365 K N 6.562 126.936 120.400 -0.043 0.000 2.422 365 K HA 0.623 4.955 4.320 0.019 0.000 0.251 365 K C -1.204 175.380 176.600 -0.028 0.000 0.933 365 K CA -0.702 55.578 56.287 -0.012 0.000 0.798 365 K CB 2.575 35.075 32.500 -0.001 0.000 1.238 365 K HN 0.400 nan 8.250 nan 0.000 0.428 366 I N 2.071 122.642 120.570 0.001 0.000 2.437 366 I HA 0.308 4.489 4.170 0.019 0.000 0.298 366 I C 0.112 176.207 176.117 -0.036 0.000 0.984 366 I CA -0.271 61.035 61.300 0.009 0.000 1.214 366 I CB 1.877 39.923 38.000 0.076 0.000 1.365 366 I HN 0.673 nan 8.210 nan 0.000 0.469 367 T N 1.348 115.837 114.554 -0.108 0.000 2.742 367 T HA 0.377 4.738 4.350 0.019 0.000 0.282 367 T C -1.271 173.200 174.700 -0.381 0.000 1.025 367 T CA -0.730 61.166 62.100 -0.341 0.000 1.020 367 T CB 1.225 69.962 68.868 -0.220 0.000 1.317 367 T HN 0.548 nan 8.240 nan 0.000 0.538 368 D N 0.471 120.552 120.400 -0.531 0.000 4.044 368 D HA -0.113 4.538 4.640 0.019 0.000 0.242 368 D C -0.947 175.058 176.300 -0.491 0.000 1.076 368 D CA 0.616 54.400 54.000 -0.360 0.000 1.171 368 D CB -1.082 39.660 40.800 -0.097 0.000 0.866 368 D HN 0.449 nan 8.370 nan 0.000 0.413 389 T N 0.948 115.269 114.554 -0.389 0.000 2.665 389 T HA -0.159 4.203 4.350 0.019 0.000 0.268 389 T C 1.481 176.092 174.700 -0.148 0.000 1.035 389 T CA 1.939 63.856 62.100 -0.304 0.000 1.151 389 T CB -0.919 67.752 68.868 -0.328 0.000 0.862 389 T HN 0.327 nan 8.240 nan 0.000 0.438 390 Y N 1.061 121.472 120.300 0.184 0.000 2.897 390 Y HA 0.051 4.611 4.550 0.018 0.000 0.301 390 Y C 0.929 177.020 175.900 0.318 0.000 1.166 390 Y CA -0.488 57.760 58.100 0.247 0.000 1.469 390 Y CB -1.049 37.506 38.460 0.159 0.000 0.973 390 Y HN 0.138 nan 8.280 nan 0.000 0.570 391 L N 1.450 122.840 121.223 0.278 0.000 2.410 391 L HA 0.281 4.632 4.340 0.019 0.000 0.273 391 L C 0.719 177.580 176.870 -0.015 0.000 1.144 391 L CA -0.254 54.661 54.840 0.125 0.000 0.863 391 L CB -0.008 42.056 42.059 0.008 0.000 1.140 391 L HN 0.251 nan 8.230 nan 0.000 0.463 392 A N 7.562 130.252 122.820 -0.216 0.000 2.425 392 A HA 0.373 4.705 4.320 0.019 0.000 0.242 392 A C -1.518 175.604 177.584 -0.769 0.000 1.077 392 A CA -0.925 50.585 52.037 -0.878 0.000 0.781 392 A CB -0.156 18.549 19.000 -0.491 0.000 1.020 392 A HN 0.683 nan 8.150 nan 0.000 0.494 393 P HA -0.182 nan 4.420 nan 0.000 0.216 393 P C 1.320 178.388 177.300 -0.386 0.000 1.153 393 P CA 1.589 64.305 63.100 -0.640 0.000 0.848 393 P CB 0.060 31.364 31.700 -0.660 0.000 0.787 394 E N 0.086 120.078 120.200 -0.347 0.000 2.204 394 E HA -0.090 4.271 4.350 0.019 0.000 0.195 394 E C 1.195 177.676 176.600 -0.198 0.000 0.990 394 E CA 1.260 57.530 56.400 -0.216 0.000 0.821 394 E CB -1.173 28.432 29.700 -0.158 0.000 0.750 394 E HN 0.115 nan 8.360 nan 0.000 0.477 395 V N 1.592 121.365 119.914 -0.235 0.000 3.490 395 V HA 0.065 4.197 4.120 0.019 0.000 0.315 395 V C 1.656 177.639 176.094 -0.184 0.000 1.284 395 V CA 0.413 62.587 62.300 -0.209 0.000 1.233 395 V CB -0.756 30.937 31.823 -0.217 0.000 1.101 395 V HN 0.207 nan 8.190 nan 0.000 0.425 396 L N -1.584 119.531 121.223 -0.180 0.000 2.694 396 L HA 0.256 4.608 4.340 0.019 0.000 0.228 396 L C 1.005 177.804 176.870 -0.118 0.000 1.048 396 L CA 0.234 54.985 54.840 -0.148 0.000 0.887 396 L CB 0.419 42.377 42.059 -0.168 0.000 1.265 396 L HN 0.144 nan 8.230 nan 0.000 0.492 403 G N -1.541 107.276 108.800 0.030 0.000 2.237 403 G HA2 -0.183 3.788 3.960 0.019 0.000 0.153 403 G HA3 -0.183 3.788 3.960 0.019 0.000 0.153 403 G C -0.106 174.774 174.900 -0.033 0.000 1.039 403 G CA 0.448 45.533 45.100 -0.025 0.000 0.719 403 G HN 1.031 nan 8.290 nan 0.000 0.491 404 Y N 0.295 120.578 120.300 -0.027 0.000 2.682 404 Y HA 0.306 4.866 4.550 0.017 0.000 0.251 404 Y C 1.327 177.208 175.900 -0.031 0.000 1.172 404 Y CA -0.450 57.636 58.100 -0.022 0.000 1.186 404 Y CB 0.334 38.781 38.460 -0.022 0.000 1.216 404 Y HN 0.424 nan 8.280 nan 0.000 0.540 405 N N 0.783 119.559 118.700 0.127 0.000 2.317 405 N HA -0.004 4.748 4.740 0.019 0.000 0.245 405 N C 0.986 176.497 175.510 0.001 0.000 1.294 405 N CA -0.204 52.868 53.050 0.037 0.000 0.924 405 N CB 0.775 39.270 38.487 0.014 0.000 1.186 405 N HN 0.316 nan 8.380 nan 0.000 0.495 406 R N 0.873 121.305 120.500 -0.113 0.000 2.127 406 R HA -0.143 4.208 4.340 0.019 0.000 0.238 406 R C 1.886 178.183 176.300 -0.005 0.000 1.134 406 R CA 1.408 57.355 56.100 -0.256 0.000 0.975 406 R CB -0.852 29.161 30.300 -0.478 0.000 0.865 406 R HN 0.619 nan 8.270 nan 0.000 0.447 407 A N 1.299 124.148 122.820 0.047 0.000 2.076 407 A HA -0.130 4.201 4.320 0.019 0.000 0.220 407 A C 2.337 180.033 177.584 0.187 0.000 1.160 407 A CA 1.451 53.564 52.037 0.127 0.000 0.653 407 A CB -0.581 18.479 19.000 0.100 0.000 0.801 407 A HN 0.214 nan 8.150 nan 0.000 0.455 408 V N 0.083 120.090 119.914 0.155 0.000 2.407 408 V HA -0.212 3.919 4.120 0.019 0.000 0.248 408 V C 1.879 178.144 176.094 0.286 0.000 1.055 408 V CA 2.742 65.156 62.300 0.190 0.000 1.049 408 V CB -0.558 31.336 31.823 0.118 0.000 0.662 408 V HN 0.549 nan 8.190 nan 0.000 0.455 409 D N -0.684 119.880 120.400 0.273 0.000 2.178 409 D HA -0.119 4.533 4.640 0.019 0.000 0.202 409 D C 2.176 178.627 176.300 0.253 0.000 0.974 409 D CA 1.630 55.798 54.000 0.281 0.000 0.841 409 D CB -0.358 40.672 40.800 0.383 0.000 0.953 409 D HN 0.564 nan 8.370 nan 0.000 0.478 410 C N 0.667 120.136 119.300 0.281 0.000 2.432 410 C HA -0.115 4.356 4.460 0.019 0.000 0.277 410 C C 2.539 177.696 174.990 0.279 0.000 1.249 410 C CA -0.056 59.120 59.018 0.264 0.000 1.725 410 C CB -1.134 26.769 27.740 0.271 0.000 2.028 410 C HN 0.532 nan 8.230 nan 0.000 0.477 411 W N 1.805 123.192 121.300 0.145 0.000 2.302 411 W HA -0.232 4.438 4.660 0.017 0.000 0.320 411 W C 2.307 178.921 176.519 0.158 0.000 1.241 411 W CA 2.149 59.574 57.345 0.133 0.000 1.264 411 W CB -0.782 28.739 29.460 0.103 0.000 1.154 411 W HN 0.307 nan 8.180 nan 0.000 0.483 412 S N 1.320 117.182 115.700 0.270 0.000 2.359 412 S HA -0.212 4.269 4.470 0.019 0.000 0.224 412 S C 1.964 176.614 174.600 0.083 0.000 1.035 412 S CA 1.832 60.134 58.200 0.169 0.000 1.018 412 S CB -0.776 62.544 63.200 0.200 0.000 0.876 412 S HN 0.286 nan 8.310 nan 0.000 0.448 413 L N 0.822 122.120 121.223 0.124 0.000 2.083 413 L HA -0.101 4.251 4.340 0.019 0.000 0.209 413 L C 2.735 179.786 176.870 0.302 0.000 1.083 413 L CA 1.157 56.137 54.840 0.232 0.000 0.752 413 L CB -1.255 40.915 42.059 0.186 0.000 0.899 413 L HN 0.428 nan 8.230 nan 0.000 0.433 414 G N -0.062 108.795 108.800 0.094 0.000 2.459 414 G HA2 -0.229 3.742 3.960 0.019 0.000 0.217 414 G HA3 -0.229 3.742 3.960 0.019 0.000 0.217 414 G C 1.573 176.379 174.900 -0.158 0.000 1.183 414 G CA 1.083 46.123 45.100 -0.101 0.000 0.776 414 G HN 0.213 nan 8.290 nan 0.000 0.552 415 V N 1.235 121.018 119.914 -0.217 0.000 2.407 415 V HA -0.141 3.990 4.120 0.019 0.000 0.248 415 V C 2.793 178.953 176.094 0.110 0.000 1.055 415 V CA 1.517 63.751 62.300 -0.111 0.000 1.049 415 V CB -0.411 31.392 31.823 -0.032 0.000 0.662 415 V HN 0.409 nan 8.190 nan 0.000 0.455 416 I N -0.628 120.031 120.570 0.148 0.000 2.179 416 I HA -0.260 3.922 4.170 0.019 0.000 0.242 416 I C 2.459 178.661 176.117 0.142 0.000 1.088 416 I CA 1.519 62.925 61.300 0.177 0.000 1.357 416 I CB -0.394 37.710 38.000 0.172 0.000 1.051 416 I HN 0.258 nan 8.210 nan 0.000 0.409 417 L N 0.191 121.451 121.223 0.062 0.000 1.990 417 L HA -0.296 4.056 4.340 0.019 0.000 0.213 417 L C 2.671 179.465 176.870 -0.126 0.000 1.072 417 L CA 1.964 56.675 54.840 -0.216 0.000 0.755 417 L CB -0.425 41.189 42.059 -0.742 0.000 0.889 417 L HN 0.203 nan 8.230 nan 0.000 0.432 418 F N 0.596 120.423 119.950 -0.204 0.000 2.065 418 F HA -0.328 4.210 4.527 0.019 0.000 0.298 418 F C 2.311 177.995 175.800 -0.194 0.000 1.112 418 F CA 2.014 59.929 58.000 -0.142 0.000 1.212 418 F CB -0.123 38.742 39.000 -0.225 0.000 0.975 418 F HN -0.010 nan 8.300 nan 0.000 0.476 419 I N -0.832 119.864 120.570 0.211 0.000 2.286 419 I HA -0.372 3.809 4.170 0.019 0.000 0.248 419 I C 2.547 178.641 176.117 -0.039 0.000 1.115 419 I CA 1.099 62.459 61.300 0.100 0.000 1.392 419 I CB -0.715 37.389 38.000 0.174 0.000 1.065 419 I HN 0.320 nan 8.210 nan 0.000 0.418 420 C N 0.492 119.773 119.300 -0.031 0.000 2.436 420 C HA -0.126 4.345 4.460 0.019 0.000 0.277 420 C C 2.733 177.621 174.990 -0.169 0.000 1.241 420 C CA 0.686 59.678 59.018 -0.043 0.000 1.721 420 C CB -0.915 26.849 27.740 0.040 0.000 2.043 420 C HN 0.434 nan 8.230 nan 0.000 0.472 421 L N 1.329 122.372 121.223 -0.301 0.000 2.056 421 L HA -0.116 4.235 4.340 0.019 0.000 0.207 421 L C 2.704 179.169 176.870 -0.675 0.000 1.078 421 L CA 2.105 56.660 54.840 -0.475 0.000 0.749 421 L CB -0.645 41.051 42.059 -0.606 0.000 0.901 421 L HN 0.505 nan 8.230 nan 0.000 0.433 422 S N -1.239 113.962 115.700 -0.833 0.000 2.441 422 S HA 0.153 4.634 4.470 0.019 0.000 0.224 422 S C 1.659 176.048 174.600 -0.350 0.000 1.043 422 S CA 0.519 58.179 58.200 -0.899 0.000 0.948 422 S CB 0.522 62.927 63.200 -1.326 0.000 0.810 422 S HN 0.487 nan 8.310 nan 0.000 0.504 423 G N 0.617 109.281 108.800 -0.227 0.000 2.157 423 G HA2 -0.208 3.764 3.960 0.019 0.000 0.248 423 G HA3 -0.208 3.764 3.960 0.019 0.000 0.248 423 G C -0.114 174.850 174.900 0.106 0.000 0.979 423 G CA 0.446 45.516 45.100 -0.050 0.000 0.650 423 G HN 1.221 nan 8.290 nan 0.000 0.529 424 Y N -1.313 119.004 120.300 0.027 0.000 2.581 424 Y HA 0.838 5.399 4.550 0.019 0.000 0.345 424 Y C -2.884 173.166 175.900 0.250 0.000 1.036 424 Y CA -2.947 55.223 58.100 0.117 0.000 1.042 424 Y CB 1.242 39.766 38.460 0.105 0.000 1.289 424 Y HN 0.060 nan 8.280 nan 0.000 0.471 425 P HA 0.200 nan 4.420 nan 0.000 0.278 425 P C -2.357 174.841 177.300 -0.170 0.000 1.238 425 P CA -1.840 61.283 63.100 0.038 0.000 0.794 425 P CB 1.443 33.187 31.700 0.073 0.000 0.955 426 P HA 0.027 nan 4.420 nan 0.000 0.230 426 P C -0.437 176.183 177.300 -1.132 0.000 1.158 426 P CA 1.068 63.279 63.100 -1.482 0.000 0.769 426 P CB 0.045 30.375 31.700 -2.282 0.000 0.807 427 F N -0.092 119.808 119.950 -0.084 0.000 2.581 427 F HA 0.495 5.033 4.527 0.018 0.000 0.311 427 F C 0.006 175.838 175.800 0.054 0.000 1.113 427 F CA -0.586 57.428 58.000 0.023 0.000 0.935 427 F CB 2.085 41.089 39.000 0.007 0.000 1.232 427 F HN -0.245 nan 8.300 nan 0.000 0.445 428 S N 0.297 116.164 115.700 0.278 0.000 2.578 428 S HA 0.357 4.839 4.470 0.019 0.000 0.285 428 S C -0.354 174.374 174.600 0.214 0.000 1.126 428 S CA -1.019 57.286 58.200 0.177 0.000 0.878 428 S CB 1.658 64.916 63.200 0.095 0.000 1.091 428 S HN 0.512 nan 8.310 nan 0.000 0.450 429 E N 1.421 121.682 120.200 0.102 0.000 2.028 429 E HA -0.018 4.344 4.350 0.019 0.000 0.191 429 E C 0.968 177.689 176.600 0.201 0.000 0.988 429 E CA 1.842 58.314 56.400 0.119 0.000 0.799 429 E CB -0.410 29.323 29.700 0.054 0.000 0.755 429 E HN 0.753 nan 8.360 nan 0.000 0.447 430 H N -1.046 118.050 119.070 0.045 0.000 2.828 430 H HA -0.246 4.323 4.556 0.020 0.000 0.088 430 H C 0.778 176.122 175.328 0.026 0.000 0.590 430 H CA 2.203 58.271 56.048 0.034 0.000 1.697 430 H CB -0.725 29.056 29.762 0.032 0.000 1.949 430 H HN 0.127 nan 8.280 nan 0.000 0.926 431 R N -1.274 119.327 120.500 0.168 0.000 3.145 431 R HA 0.278 4.630 4.340 0.019 0.000 0.253 431 R C 1.419 177.760 176.300 0.067 0.000 1.289 431 R CA 0.183 56.337 56.100 0.090 0.000 1.030 431 R CB 0.357 30.702 30.300 0.075 0.000 1.387 431 R HN 0.143 nan 8.270 nan 0.000 0.466 432 T N 1.790 116.371 114.554 0.046 0.000 2.778 432 T HA -0.213 4.148 4.350 0.019 0.000 0.269 432 T C 0.532 175.254 174.700 0.037 0.000 1.050 432 T CA 1.384 63.505 62.100 0.035 0.000 1.137 432 T CB -0.386 68.496 68.868 0.024 0.000 0.860 432 T HN 0.518 nan 8.240 nan 0.000 0.468 433 Q N 2.837 122.662 119.800 0.041 0.000 2.477 433 Q HA 0.274 4.626 4.340 0.019 0.000 0.276 433 Q C -0.418 175.612 176.000 0.050 0.000 1.317 433 Q CA -0.404 55.422 55.803 0.038 0.000 0.963 433 Q CB -1.101 27.655 28.738 0.031 0.000 1.451 433 Q HN 0.158 nan 8.270 nan 0.000 0.492 434 V N 0.622 120.560 119.914 0.040 0.000 3.607 434 V HA -0.258 3.874 4.120 0.019 0.000 0.511 434 V C 0.441 176.568 176.094 0.054 0.000 0.682 434 V CA 0.931 63.258 62.300 0.044 0.000 2.061 434 V CB -1.217 30.636 31.823 0.050 0.000 2.480 434 V HN 0.962 nan 8.190 nan 0.000 0.511 435 S N 3.802 119.524 115.700 0.037 0.000 2.573 435 S HA 0.344 4.826 4.470 0.019 0.000 0.277 435 S C 1.040 175.663 174.600 0.039 0.000 1.346 435 S CA 0.218 58.437 58.200 0.032 0.000 1.034 435 S CB 1.055 64.261 63.200 0.010 0.000 0.879 435 S HN 1.120 nan 8.310 nan 0.000 0.528 436 L N 4.090 125.336 121.223 0.039 0.000 2.046 436 L HA -0.043 4.308 4.340 0.019 0.000 0.208 436 L C 2.254 179.100 176.870 -0.041 0.000 1.077 436 L CA 1.701 56.564 54.840 0.038 0.000 0.747 436 L CB -0.327 41.755 42.059 0.038 0.000 0.896 436 L HN 0.753 nan 8.230 nan 0.000 0.432 437 K N -0.455 119.913 120.400 -0.052 0.000 2.365 437 K HA -0.096 4.236 4.320 0.019 0.000 0.199 437 K C 1.354 177.899 176.600 -0.092 0.000 1.045 437 K CA 1.023 57.255 56.287 -0.092 0.000 0.962 437 K CB 0.013 32.470 32.500 -0.071 0.000 0.759 437 K HN 0.409 nan 8.250 nan 0.000 0.469 438 D N 0.526 120.896 120.400 -0.050 0.000 2.216 438 D HA -0.070 4.582 4.640 0.019 0.000 0.208 438 D C 1.746 178.033 176.300 -0.021 0.000 0.960 438 D CA 0.768 54.747 54.000 -0.035 0.000 0.861 438 D CB 0.109 40.903 40.800 -0.009 0.000 0.985 438 D HN 0.164 nan 8.370 nan 0.000 0.493 439 Q N 0.366 120.174 119.800 0.012 0.000 2.061 439 Q HA -0.129 4.223 4.340 0.019 0.000 0.204 439 Q C 2.382 178.403 176.000 0.035 0.000 0.984 439 Q CA 1.054 56.920 55.803 0.104 0.000 0.846 439 Q CB -0.075 28.824 28.738 0.268 0.000 0.902 439 Q HN 0.324 nan 8.270 nan 0.000 0.421 440 I N 0.232 120.639 120.570 -0.273 0.000 2.179 440 I HA -0.287 3.895 4.170 0.019 0.000 0.242 440 I C 2.250 178.244 176.117 -0.205 0.000 1.088 440 I CA 1.411 62.422 61.300 -0.482 0.000 1.357 440 I CB -0.514 37.119 38.000 -0.612 0.000 1.051 440 I HN 0.243 nan 8.210 nan 0.000 0.409 441 T N 0.013 114.465 114.554 -0.169 0.000 2.746 441 T HA -0.162 4.200 4.350 0.019 0.000 0.267 441 T C 2.009 176.676 174.700 -0.055 0.000 1.039 441 T CA 1.718 63.740 62.100 -0.130 0.000 1.142 441 T CB -0.473 68.329 68.868 -0.110 0.000 0.866 441 T HN 0.526 nan 8.240 nan 0.000 0.444 442 S N 0.724 116.418 115.700 -0.010 0.000 2.453 442 S HA 0.256 4.737 4.470 0.019 0.000 0.231 442 S C 2.096 176.738 174.600 0.070 0.000 1.005 442 S CA 0.830 59.043 58.200 0.022 0.000 0.949 442 S CB -0.594 62.621 63.200 0.025 0.000 0.774 442 S HN 0.840 nan 8.310 nan 0.000 0.510 443 G N 1.241 110.125 108.800 0.140 0.000 2.176 443 G HA2 -0.234 3.737 3.960 0.019 0.000 0.253 443 G HA3 -0.234 3.737 3.960 0.019 0.000 0.253 443 G C 0.009 175.096 174.900 0.310 0.000 0.979 443 G CA 0.121 45.388 45.100 0.279 0.000 0.641 443 G HN 0.510 nan 8.290 nan 0.000 0.530 444 K N 1.424 121.933 120.400 0.182 0.000 2.166 444 K HA 0.298 4.629 4.320 0.019 0.000 0.273 444 K C 0.526 177.192 176.600 0.111 0.000 1.095 444 K CA -0.126 56.174 56.287 0.022 0.000 0.985 444 K CB -0.188 32.307 32.500 -0.008 0.000 1.172 444 K HN 0.647 nan 8.250 nan 0.000 0.401 445 Y N -0.254 120.089 120.300 0.072 0.000 2.300 445 Y HA 0.213 4.774 4.550 0.019 0.000 0.328 445 Y C 0.365 176.214 175.900 -0.084 0.000 1.270 445 Y CA -1.549 56.405 58.100 -0.243 0.000 1.352 445 Y CB 0.259 38.418 38.460 -0.501 0.000 1.286 445 Y HN 0.322 nan 8.280 nan 0.000 0.536 446 N N 1.721 120.465 118.700 0.072 0.000 2.431 446 N HA 0.085 4.837 4.740 0.019 0.000 0.265 446 N C -1.933 173.944 175.510 0.612 0.000 1.184 446 N CA -0.144 53.069 53.050 0.271 0.000 0.943 446 N CB -0.208 38.451 38.487 0.285 0.000 1.080 446 N HN 0.641 nan 8.380 nan 0.000 0.477 447 F N 5.729 125.841 119.950 0.270 0.000 2.430 447 F HA 0.489 5.027 4.527 0.019 0.000 0.362 447 F C -0.789 175.157 175.800 0.243 0.000 1.103 447 F CA -0.970 57.208 58.000 0.297 0.000 1.045 447 F CB 0.468 39.498 39.000 0.050 0.000 1.276 447 F HN 0.361 nan 8.300 nan 0.000 0.444 448 I N 9.391 129.933 120.570 -0.048 0.000 2.287 448 I HA 0.242 4.424 4.170 0.019 0.000 0.290 448 I C -1.470 174.475 176.117 -0.286 0.000 1.069 448 I CA -1.769 59.441 61.300 -0.149 0.000 1.237 448 I CB 0.945 38.815 38.000 -0.216 0.000 1.418 448 I HN 0.431 nan 8.210 nan 0.000 0.481 449 P HA -0.194 nan 4.420 nan 0.000 0.216 449 P C 0.986 178.246 177.300 -0.067 0.000 1.150 449 P CA 1.466 64.465 63.100 -0.169 0.000 0.837 449 P CB 0.169 31.918 31.700 0.081 0.000 0.786 450 E N -0.380 119.779 120.200 -0.068 0.000 2.153 450 E HA -0.092 4.269 4.350 0.019 0.000 0.194 450 E C 1.982 178.527 176.600 -0.092 0.000 0.988 450 E CA 0.865 57.229 56.400 -0.061 0.000 0.811 450 E CB -0.876 28.784 29.700 -0.066 0.000 0.746 450 E HN 0.090 nan 8.360 nan 0.000 0.466 451 V N 0.228 120.062 119.914 -0.133 0.000 2.302 451 V HA -0.160 3.972 4.120 0.019 0.000 0.243 451 V C 1.636 177.544 176.094 -0.310 0.000 1.036 451 V CA 1.540 63.705 62.300 -0.225 0.000 1.020 451 V CB -0.568 31.115 31.823 -0.233 0.000 0.657 451 V HN 0.361 nan 8.190 nan 0.000 0.453 452 W N 0.198 121.347 121.300 -0.251 0.000 2.721 452 W HA 0.143 4.814 4.660 0.018 0.000 0.245 452 W C 2.370 178.815 176.519 -0.123 0.000 1.276 452 W CA 0.746 57.949 57.345 -0.237 0.000 1.342 452 W CB -0.514 28.732 29.460 -0.357 0.000 1.135 452 W HN 0.202 nan 8.180 nan 0.000 0.654 453 A N 1.083 123.932 122.820 0.050 0.000 1.972 453 A HA -0.199 4.132 4.320 0.019 0.000 0.219 453 A C 1.546 179.137 177.584 0.013 0.000 1.169 453 A CA 1.647 53.710 52.037 0.043 0.000 0.635 453 A CB -0.648 18.359 19.000 0.013 0.000 0.810 453 A HN 0.507 nan 8.150 nan 0.000 0.446 454 E N -0.310 119.866 120.200 -0.040 0.000 2.723 454 E HA 0.445 4.807 4.350 0.019 0.000 0.219 454 E C -1.072 175.481 176.600 -0.077 0.000 1.060 454 E CA -0.322 56.048 56.400 -0.050 0.000 1.291 454 E CB 0.232 29.894 29.700 -0.062 0.000 1.265 454 E HN 0.100 nan 8.360 nan 0.000 0.438 455 V N 1.630 121.518 119.914 -0.044 0.000 2.577 455 V HA 0.197 4.329 4.120 0.019 0.000 0.303 455 V C 0.329 176.449 176.094 0.042 0.000 1.042 455 V CA -0.926 61.346 62.300 -0.046 0.000 0.872 455 V CB 1.776 33.509 31.823 -0.149 0.000 0.998 455 V HN 0.521 nan 8.190 nan 0.000 0.423 456 S N 2.935 118.662 115.700 0.046 0.000 2.559 456 S HA 0.030 4.511 4.470 0.019 0.000 0.282 456 S C 0.976 175.603 174.600 0.045 0.000 1.336 456 S CA 0.403 58.647 58.200 0.073 0.000 1.037 456 S CB 0.503 63.793 63.200 0.149 0.000 0.853 456 S HN 0.782 nan 8.310 nan 0.000 0.523 457 E N 2.054 122.289 120.200 0.058 0.000 2.085 457 E HA -0.191 4.171 4.350 0.019 0.000 0.194 457 E C 2.113 178.721 176.600 0.013 0.000 0.994 457 E CA 1.639 58.062 56.400 0.039 0.000 0.801 457 E CB -0.150 29.578 29.700 0.046 0.000 0.743 457 E HN 0.796 nan 8.360 nan 0.000 0.453 458 K N 0.758 121.197 120.400 0.065 0.000 2.057 458 K HA -0.046 4.285 4.320 0.019 0.000 0.206 458 K C 2.312 178.837 176.600 -0.124 0.000 1.050 458 K CA 1.167 57.542 56.287 0.147 0.000 0.935 458 K CB -0.287 32.409 32.500 0.328 0.000 0.715 458 K HN 0.038 nan 8.250 nan 0.000 0.439 459 A N 2.750 125.256 122.820 -0.523 0.000 1.865 459 A HA -0.133 4.198 4.320 0.019 0.000 0.217 459 A C 2.262 179.468 177.584 -0.629 0.000 1.191 459 A CA 1.229 52.558 52.037 -1.181 0.000 0.623 459 A CB -0.794 17.563 19.000 -1.071 0.000 0.826 459 A HN 0.298 nan 8.150 nan 0.000 0.444 460 L N -0.578 120.472 121.223 -0.288 0.000 2.083 460 L HA -0.224 4.127 4.340 0.019 0.000 0.209 460 L C 2.264 178.938 176.870 -0.327 0.000 1.083 460 L CA 2.431 57.107 54.840 -0.274 0.000 0.752 460 L CB -0.397 41.577 42.059 -0.143 0.000 0.899 460 L HN 0.576 nan 8.230 nan 0.000 0.433 461 D N -0.452 119.810 120.400 -0.230 0.000 2.144 461 D HA -0.219 4.432 4.640 0.019 0.000 0.200 461 D C 2.324 178.415 176.300 -0.348 0.000 0.978 461 D CA 0.853 54.750 54.000 -0.172 0.000 0.833 461 D CB 0.022 40.842 40.800 0.034 0.000 0.961 461 D HN 0.280 nan 8.370 nan 0.000 0.470 462 L N -0.046 120.816 121.223 -0.602 0.000 1.994 462 L HA -0.161 4.191 4.340 0.019 0.000 0.208 462 L C 2.293 178.810 176.870 -0.588 0.000 1.071 462 L CA 1.101 55.403 54.840 -0.897 0.000 0.745 462 L CB -0.368 41.159 42.059 -0.886 0.000 0.892 462 L HN 0.056 nan 8.230 nan 0.000 0.431 463 V N 0.180 119.776 119.914 -0.530 0.000 2.282 463 V HA -0.366 3.765 4.120 0.019 0.000 0.249 463 V C 2.573 178.434 176.094 -0.390 0.000 1.057 463 V CA 1.979 64.019 62.300 -0.433 0.000 1.032 463 V CB -0.686 30.888 31.823 -0.415 0.000 0.645 463 V HN 0.447 nan 8.190 nan 0.000 0.447 464 K N 0.039 120.208 120.400 -0.385 0.000 2.020 464 K HA -0.225 4.106 4.320 0.019 0.000 0.212 464 K C 2.200 178.678 176.600 -0.203 0.000 1.050 464 K CA 1.753 57.880 56.287 -0.267 0.000 0.929 464 K CB -0.265 32.117 32.500 -0.198 0.000 0.714 464 K HN 0.429 nan 8.250 nan 0.000 0.443 465 K N 0.318 120.526 120.400 -0.320 0.000 2.365 465 K HA -0.092 4.239 4.320 0.019 0.000 0.199 465 K C 1.759 178.224 176.600 -0.226 0.000 1.045 465 K CA 0.456 56.518 56.287 -0.374 0.000 0.962 465 K CB 0.073 32.018 32.500 -0.924 0.000 0.759 465 K HN 0.016 nan 8.250 nan 0.000 0.469 466 L N 0.211 121.315 121.223 -0.198 0.000 2.416 466 L HA 0.077 4.429 4.340 0.019 0.000 0.216 466 L C 1.143 178.040 176.870 0.045 0.000 1.098 466 L CA 1.145 55.974 54.840 -0.019 0.000 0.840 466 L CB 0.214 42.238 42.059 -0.058 0.000 0.981 466 L HN 0.047 nan 8.230 nan 0.000 0.462 467 L N -0.258 120.950 121.223 -0.025 0.000 2.912 467 L HA 0.224 4.575 4.340 0.019 0.000 0.240 467 L C -0.235 176.870 176.870 0.393 0.000 1.262 467 L CA -0.509 54.360 54.840 0.049 0.000 1.058 467 L CB 0.311 42.217 42.059 -0.255 0.000 1.383 467 L HN -0.192 nan 8.230 nan 0.000 0.512 468 V N 0.134 120.241 119.914 0.321 0.000 2.572 468 V HA -0.032 4.100 4.120 0.019 0.000 0.291 468 V C 1.635 177.897 176.094 0.280 0.000 1.039 468 V CA -0.042 62.419 62.300 0.267 0.000 1.055 468 V CB 1.630 33.567 31.823 0.190 0.000 0.969 468 V HN 0.146 nan 8.190 nan 0.000 0.482 469 V N 2.701 122.727 119.914 0.187 0.000 2.295 469 V HA -0.160 3.972 4.120 0.019 0.000 0.246 469 V C 1.120 177.214 176.094 0.001 0.000 1.049 469 V CA 1.763 64.092 62.300 0.049 0.000 1.024 469 V CB -0.505 31.337 31.823 0.032 0.000 0.648 469 V HN 1.050 nan 8.190 nan 0.000 0.447 470 D N 1.074 121.498 120.400 0.040 0.000 2.339 470 D HA 0.103 4.755 4.640 0.019 0.000 0.256 470 D C -1.209 175.123 176.300 0.053 0.000 1.214 470 D CA -1.740 52.277 54.000 0.028 0.000 0.877 470 D CB 1.404 42.226 40.800 0.036 0.000 1.111 470 D HN 0.117 nan 8.370 nan 0.000 0.478 471 P HA -0.140 nan 4.420 nan 0.000 0.219 471 P C 1.088 178.428 177.300 0.067 0.000 1.150 471 P CA 0.840 63.971 63.100 0.052 0.000 0.814 471 P CB 0.313 32.020 31.700 0.013 0.000 0.787 472 K N 0.243 120.671 120.400 0.047 0.000 2.209 472 K HA -0.015 4.316 4.320 0.019 0.000 0.204 472 K C 2.017 178.658 176.600 0.068 0.000 1.048 472 K CA 1.403 57.718 56.287 0.046 0.000 0.940 472 K CB -0.599 31.919 32.500 0.030 0.000 0.729 472 K HN 0.011 nan 8.250 nan 0.000 0.451 473 A N -0.037 122.835 122.820 0.086 0.000 2.169 473 A HA 0.106 4.438 4.320 0.019 0.000 0.210 473 A C 0.782 178.471 177.584 0.176 0.000 1.168 473 A CA -0.170 51.936 52.037 0.115 0.000 0.813 473 A CB -0.121 18.939 19.000 0.100 0.000 0.861 473 A HN 0.174 nan 8.150 nan 0.000 0.481 474 R N -0.479 120.130 120.500 0.182 0.000 2.679 474 R HA 0.187 4.539 4.340 0.019 0.000 0.268 474 R C -0.892 175.598 176.300 0.317 0.000 1.044 474 R CA -0.335 55.916 56.100 0.251 0.000 1.105 474 R CB 0.039 30.486 30.300 0.244 0.000 0.989 474 R HN 0.195 nan 8.270 nan 0.000 0.447 475 F N 1.752 121.771 119.950 0.116 0.000 2.553 475 F HA -0.016 4.523 4.527 0.018 0.000 0.356 475 F C 1.015 176.888 175.800 0.121 0.000 1.142 475 F CA 0.523 58.591 58.000 0.114 0.000 1.322 475 F CB 0.695 39.763 39.000 0.114 0.000 1.126 475 F HN 0.547 nan 8.300 nan 0.000 0.599 476 T N -1.408 113.197 114.554 0.084 0.000 2.912 476 T HA 0.284 4.645 4.350 0.019 0.000 0.280 476 T C 1.276 176.046 174.700 0.117 0.000 0.989 476 T CA -0.033 62.125 62.100 0.096 0.000 0.995 476 T CB 1.102 69.987 68.868 0.028 0.000 1.077 476 T HN 0.640 nan 8.240 nan 0.000 0.531 477 T N -0.239 114.390 114.554 0.126 0.000 2.699 477 T HA -0.193 4.168 4.350 0.019 0.000 0.268 477 T C 1.665 176.402 174.700 0.061 0.000 1.036 477 T CA 1.492 63.646 62.100 0.090 0.000 1.147 477 T CB -0.619 68.274 68.868 0.041 0.000 0.862 477 T HN 0.793 nan 8.240 nan 0.000 0.446 478 E N 2.085 122.306 120.200 0.034 0.000 2.051 478 E HA -0.190 4.171 4.350 0.019 0.000 0.192 478 E C 2.134 178.733 176.600 -0.001 0.000 0.991 478 E CA 1.371 57.780 56.400 0.014 0.000 0.799 478 E CB -0.551 29.149 29.700 -0.000 0.000 0.748 478 E HN 0.674 nan 8.360 nan 0.000 0.449 479 E N 1.238 121.378 120.200 -0.100 0.000 2.085 479 E HA -0.140 4.222 4.350 0.019 0.000 0.194 479 E C 2.147 178.747 176.600 0.000 0.000 0.994 479 E CA 1.211 57.424 56.400 -0.310 0.000 0.801 479 E CB -0.195 28.943 29.700 -0.935 0.000 0.743 479 E HN 0.351 nan 8.360 nan 0.000 0.453 480 A N 0.962 123.947 122.820 0.274 0.000 1.933 480 A HA -0.161 4.171 4.320 0.019 0.000 0.218 480 A C 2.139 179.967 177.584 0.406 0.000 1.175 480 A CA 1.091 53.452 52.037 0.540 0.000 0.628 480 A CB -0.560 18.712 19.000 0.453 0.000 0.814 480 A HN 0.153 nan 8.150 nan 0.000 0.444 481 L N -1.147 120.224 121.223 0.246 0.000 2.291 481 L HA -0.080 4.271 4.340 0.019 0.000 0.214 481 L C 2.517 179.520 176.870 0.222 0.000 1.120 481 L CA 0.772 55.738 54.840 0.210 0.000 0.799 481 L CB -0.232 41.889 42.059 0.103 0.000 0.925 481 L HN 0.329 nan 8.230 nan 0.000 0.446 482 R N -1.778 118.848 120.500 0.211 0.000 2.297 482 R HA 0.009 4.360 4.340 0.019 0.000 0.197 482 R C 0.716 177.163 176.300 0.245 0.000 0.943 482 R CA -0.115 56.093 56.100 0.179 0.000 1.038 482 R CB -0.177 30.187 30.300 0.108 0.000 0.957 482 R HN 0.289 nan 8.270 nan 0.000 0.484 483 H N 2.194 121.436 119.070 0.287 0.000 2.886 483 H HA 0.020 4.587 4.556 0.020 0.000 0.329 483 H C -1.687 173.792 175.328 0.251 0.000 1.044 483 H CA -1.447 54.794 56.048 0.322 0.000 1.456 483 H CB 1.497 31.495 29.762 0.393 0.000 1.464 483 H HN -0.187 nan 8.280 nan 0.000 0.573 484 P HA -0.242 nan 4.420 nan 0.000 0.220 484 P C 1.365 178.780 177.300 0.191 0.000 1.155 484 P CA 1.614 64.683 63.100 -0.052 0.000 0.880 484 P CB -0.228 31.356 31.700 -0.194 0.000 0.790 485 W N -0.036 121.415 121.300 0.251 0.000 2.338 485 W HA -0.120 4.551 4.660 0.018 0.000 0.304 485 W C 1.741 178.363 176.519 0.173 0.000 1.212 485 W CA 1.381 58.870 57.345 0.240 0.000 1.264 485 W CB -0.975 28.657 29.460 0.287 0.000 1.142 485 W HN -0.170 nan 8.180 nan 0.000 0.512 486 L N 0.621 121.994 121.223 0.251 0.000 2.591 486 L HA 0.054 4.406 4.340 0.019 0.000 0.228 486 L C 0.855 177.741 176.870 0.026 0.000 1.133 486 L CA 0.354 55.230 54.840 0.060 0.000 0.880 486 L CB -0.623 41.592 42.059 0.261 0.000 1.033 486 L HN -0.288 nan 8.230 nan 0.000 0.450 487 Q N 1.185 121.013 119.800 0.048 0.000 3.004 487 Q HA 0.103 4.454 4.340 0.019 0.000 0.256 487 Q C -0.648 175.326 176.000 -0.043 0.000 1.387 487 Q CA 0.335 56.149 55.803 0.018 0.000 0.962 487 Q CB -0.425 28.335 28.738 0.038 0.000 1.676 487 Q HN 0.030 nan 8.270 nan 0.000 0.568 488 D N 0.877 121.219 120.400 -0.096 0.000 2.381 488 D HA 0.063 4.715 4.640 0.019 0.000 0.245 488 D C -0.049 176.164 176.300 -0.145 0.000 1.297 488 D CA -0.057 53.861 54.000 -0.137 0.000 0.931 488 D CB 0.689 41.356 40.800 -0.222 0.000 1.334 488 D HN 0.300 nan 8.370 nan 0.000 0.535 489 E N 0.970 121.115 120.200 -0.092 0.000 2.338 489 E HA -0.132 4.230 4.350 0.019 0.000 0.197 489 E C 0.754 177.306 176.600 -0.080 0.000 1.007 489 E CA 0.296 56.649 56.400 -0.078 0.000 0.849 489 E CB 0.616 30.292 29.700 -0.039 0.000 0.774 489 E HN 0.379 nan 8.360 nan 0.000 0.506 490 D N 1.447 121.796 120.400 -0.086 0.000 2.097 490 D HA -0.155 4.497 4.640 0.019 0.000 0.195 490 D C 2.126 178.372 176.300 -0.090 0.000 0.989 490 D CA 1.442 55.397 54.000 -0.076 0.000 0.827 490 D CB 0.028 40.784 40.800 -0.073 0.000 0.966 490 D HN 0.268 nan 8.370 nan 0.000 0.456 491 M N -0.467 119.050 119.600 -0.138 0.000 2.288 491 M HA 0.069 4.560 4.480 0.019 0.000 0.266 491 M C 1.835 178.039 176.300 -0.160 0.000 1.072 491 M CA 1.285 56.493 55.300 -0.154 0.000 1.132 491 M CB -0.091 32.373 32.600 -0.227 0.000 1.386 491 M HN -0.284 nan 8.290 nan 0.000 0.432 492 K N 0.391 120.659 120.400 -0.220 0.000 2.097 492 K HA -0.060 4.271 4.320 0.019 0.000 0.206 492 K C 2.365 178.967 176.600 0.003 0.000 1.049 492 K CA 1.411 57.580 56.287 -0.197 0.000 0.933 492 K CB -0.177 32.203 32.500 -0.200 0.000 0.717 492 K HN 0.414 nan 8.250 nan 0.000 0.442 493 R N 0.952 121.438 120.500 -0.022 0.000 2.092 493 R HA -0.073 4.278 4.340 0.019 0.000 0.231 493 R C 2.039 178.341 176.300 0.003 0.000 1.119 493 R CA 1.292 57.389 56.100 -0.006 0.000 0.970 493 R CB 0.081 30.369 30.300 -0.020 0.000 0.864 493 R HN 0.058 nan 8.270 nan 0.000 0.440 494 K N -0.430 119.974 120.400 0.006 0.000 2.063 494 K HA -0.194 4.137 4.320 0.019 0.000 0.208 494 K C 1.849 178.497 176.600 0.079 0.000 1.048 494 K CA 1.580 57.882 56.287 0.026 0.000 0.928 494 K CB -0.223 32.286 32.500 0.015 0.000 0.713 494 K HN 0.090 nan 8.250 nan 0.000 0.442 495 F N 2.244 122.170 119.950 -0.041 0.000 2.113 495 F HA -0.209 4.329 4.527 0.018 0.000 0.297 495 F C 2.232 178.047 175.800 0.025 0.000 1.103 495 F CA 1.401 59.410 58.000 0.014 0.000 1.248 495 F CB -0.264 38.754 39.000 0.029 0.000 0.999 495 F HN -0.007 nan 8.300 nan 0.000 0.475 496 Q N 0.599 120.281 119.800 -0.195 0.000 2.077 496 Q HA -0.231 4.121 4.340 0.019 0.000 0.206 496 Q C 1.971 177.848 176.000 -0.206 0.000 0.989 496 Q CA 1.904 57.547 55.803 -0.267 0.000 0.853 496 Q CB -1.001 27.681 28.738 -0.093 0.000 0.907 496 Q HN 0.457 nan 8.270 nan 0.000 0.418 497 D N 0.407 120.741 120.400 -0.111 0.000 2.133 497 D HA -0.128 4.524 4.640 0.019 0.000 0.195 497 D C 2.073 178.320 176.300 -0.088 0.000 0.997 497 D CA 0.828 54.782 54.000 -0.076 0.000 0.840 497 D CB -0.183 40.595 40.800 -0.035 0.000 0.947 497 D HN 0.206 nan 8.370 nan 0.000 0.452 498 L N 0.066 121.230 121.223 -0.098 0.000 2.217 498 L HA -0.071 4.280 4.340 0.019 0.000 0.211 498 L C 2.410 179.201 176.870 -0.132 0.000 1.107 498 L CA 0.303 55.100 54.840 -0.072 0.000 0.783 498 L CB -0.168 41.895 42.059 0.007 0.000 0.919 498 L HN 0.061 nan 8.230 nan 0.000 0.442 499 L N -1.074 119.994 121.223 -0.259 0.000 2.201 499 L HA -0.105 4.247 4.340 0.019 0.000 0.212 499 L C 1.198 177.977 176.870 -0.151 0.000 1.105 499 L CA 0.447 55.134 54.840 -0.255 0.000 0.775 499 L CB -0.337 41.492 42.059 -0.385 0.000 0.913 499 L HN 0.093 nan 8.230 nan 0.000 0.440 500 S N 0.914 116.540 115.700 -0.123 0.000 4.120 500 S HA 0.420 4.901 4.470 0.019 0.000 0.215 500 S C 0.315 174.881 174.600 -0.056 0.000 1.347 500 S CA 0.275 58.428 58.200 -0.079 0.000 0.889 500 S CB -0.525 62.635 63.200 -0.066 0.000 1.585 500 S HN 0.493 nan 8.310 nan 0.000 0.447 501 E N 0.000 120.169 120.200 -0.052 0.000 2.725 501 E HA 0.000 4.361 4.350 0.019 0.000 0.291 501 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 501 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440