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 3on7_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLETIDYRAA DSAKRFVESL RETGFGVLSN HPIDKELVER IYTEWQAFFN DATA SEQUENCE SEAKNEFXFN RETHDGFFPA SXXXXXXXXX VKDIKEYYHV YPWGRIPDSL DATA SEQUENCE RANILAYYEK ANTLASELLE WIETYSPDEI KAKFSIPLPE XIANSHKTLL DATA SEQUENCE RILHYPPXTG DEEXGAIRAA AHEDINLITV LPTANEPGLQ VKAKDGSWLD DATA SEQUENCE VPSDFGNIII NIGDXLQEAS DGYFPSTSHR VINPEGTDKT KSRISLPLFL DATA SEQUENCE HPHPSVVLSE RYTADSYLXE RLRELGVL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.005 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 3 L N 2.395 123.617 121.223 -0.002 0.000 2.294 3 L HA 0.435 4.774 4.340 -0.001 0.000 0.283 3 L C 0.138 177.024 176.870 0.027 0.000 1.015 3 L CA -0.701 54.145 54.840 0.011 0.000 0.831 3 L CB 1.685 43.742 42.059 -0.002 0.000 1.217 3 L HN 0.906 nan 8.230 nan 0.000 0.420 4 E N 2.220 122.444 120.200 0.039 0.000 2.249 4 E HA 0.243 4.593 4.350 -0.001 0.000 0.280 4 E C -0.817 175.827 176.600 0.073 0.000 1.016 4 E CA -0.542 55.886 56.400 0.047 0.000 0.830 4 E CB 1.401 31.126 29.700 0.041 0.000 1.081 4 E HN 0.402 nan 8.360 nan 0.000 0.395 5 T N 4.923 119.520 114.554 0.071 0.000 2.794 5 T HA 0.298 4.648 4.350 -0.001 0.000 0.296 5 T C 0.185 174.944 174.700 0.099 0.000 0.949 5 T CA -0.054 62.101 62.100 0.092 0.000 1.101 5 T CB 0.063 68.977 68.868 0.077 0.000 0.905 5 T HN 0.335 nan 8.240 nan 0.000 0.516 6 I N 3.062 123.715 120.570 0.137 0.000 2.362 6 I HA 0.190 4.360 4.170 -0.001 0.000 0.289 6 I C 0.323 176.526 176.117 0.143 0.000 0.994 6 I CA -0.884 60.497 61.300 0.134 0.000 1.158 6 I CB 1.405 39.513 38.000 0.180 0.000 1.315 6 I HN 0.486 nan 8.210 nan 0.000 0.451 7 D N 5.366 125.829 120.400 0.106 0.000 2.389 7 D HA -0.132 4.507 4.640 -0.001 0.000 0.263 7 D C 0.866 177.258 176.300 0.152 0.000 1.255 7 D CA 0.433 54.504 54.000 0.117 0.000 0.914 7 D CB 0.484 41.326 40.800 0.071 0.000 1.116 7 D HN 0.475 nan 8.370 nan 0.000 0.502 8 Y N 5.220 125.571 120.300 0.086 0.000 2.181 8 Y HA -0.277 4.272 4.550 -0.001 0.000 0.284 8 Y C 1.789 177.753 175.900 0.107 0.000 1.179 8 Y CA 1.800 59.975 58.100 0.126 0.000 1.179 8 Y CB 0.188 38.726 38.460 0.129 0.000 0.973 8 Y HN 0.415 nan 8.280 nan 0.000 0.519 9 R N 0.605 121.169 120.500 0.108 0.000 2.236 9 R HA 0.160 4.500 4.340 -0.001 0.000 0.208 9 R C 1.047 177.313 176.300 -0.057 0.000 1.036 9 R CA 0.292 56.396 56.100 0.007 0.000 1.001 9 R CB -0.339 30.012 30.300 0.086 0.000 0.896 9 R HN 0.277 nan 8.270 nan 0.000 0.464 10 A N 0.967 123.759 122.820 -0.048 0.000 2.531 10 A HA 0.256 4.576 4.320 -0.001 0.000 0.236 10 A C 1.443 178.958 177.584 -0.116 0.000 1.062 10 A CA 0.531 52.531 52.037 -0.062 0.000 0.760 10 A CB 0.244 19.219 19.000 -0.043 0.000 0.995 10 A HN 0.370 nan 8.150 nan 0.000 0.501 11 A N 1.628 124.393 122.820 -0.092 0.000 1.940 11 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 11 A C 1.258 178.757 177.584 -0.142 0.000 1.176 11 A CA 1.923 53.899 52.037 -0.102 0.000 0.631 11 A CB -0.406 18.555 19.000 -0.065 0.000 0.814 11 A HN 0.905 nan 8.150 nan 0.000 0.446 12 D N -0.716 119.601 120.400 -0.138 0.000 2.427 12 D HA 0.049 4.688 4.640 -0.001 0.000 0.224 12 D C 1.332 177.495 176.300 -0.227 0.000 1.157 12 D CA 0.731 54.629 54.000 -0.170 0.000 0.828 12 D CB -0.674 40.055 40.800 -0.117 0.000 0.974 12 D HN 0.398 nan 8.370 nan 0.000 0.498 13 S N -0.104 115.436 115.700 -0.266 0.000 2.399 13 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 13 S C 2.104 176.472 174.600 -0.385 0.000 1.022 13 S CA 0.721 58.771 58.200 -0.250 0.000 0.983 13 S CB -0.366 62.710 63.200 -0.207 0.000 0.803 13 S HN 0.325 nan 8.310 nan 0.000 0.480 14 A N 2.532 124.872 122.820 -0.800 0.000 1.855 14 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 14 A C 2.229 179.502 177.584 -0.518 0.000 1.191 14 A CA 1.678 53.130 52.037 -0.975 0.000 0.613 14 A CB -0.864 17.252 19.000 -1.475 0.000 0.829 14 A HN 0.585 nan 8.150 nan 0.000 0.442 15 K N -0.415 119.484 120.400 -0.835 0.000 2.059 15 K HA -0.235 4.085 4.320 -0.001 0.000 0.212 15 K C 2.270 178.640 176.600 -0.382 0.000 1.050 15 K CA 1.945 57.651 56.287 -0.968 0.000 0.927 15 K CB -0.174 31.902 32.500 -0.707 0.000 0.714 15 K HN 0.442 nan 8.250 nan 0.000 0.447 16 R N -0.717 119.656 120.500 -0.211 0.000 2.073 16 R HA -0.087 4.253 4.340 -0.001 0.000 0.229 16 R C 2.257 178.575 176.300 0.031 0.000 1.120 16 R CA 1.441 57.500 56.100 -0.069 0.000 0.967 16 R CB -0.408 29.871 30.300 -0.036 0.000 0.862 16 R HN 0.245 nan 8.270 nan 0.000 0.436 17 F N 1.033 120.954 119.950 -0.049 0.000 2.102 17 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 17 F C 1.871 177.724 175.800 0.090 0.000 1.105 17 F CA 1.356 59.398 58.000 0.070 0.000 1.239 17 F CB -0.259 38.866 39.000 0.209 0.000 0.991 17 F HN -0.273 nan 8.300 nan 0.000 0.474 18 V N 0.400 120.353 119.914 0.064 0.000 2.358 18 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 18 V C 2.344 178.475 176.094 0.062 0.000 1.047 18 V CA 2.050 64.380 62.300 0.051 0.000 1.035 18 V CB -0.777 31.215 31.823 0.282 0.000 0.658 18 V HN 0.339 nan 8.190 nan 0.000 0.452 19 E N 0.492 120.701 120.200 0.016 0.000 2.153 19 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 19 E C 2.375 178.960 176.600 -0.026 0.000 0.988 19 E CA 1.670 58.074 56.400 0.007 0.000 0.811 19 E CB -0.491 29.194 29.700 -0.024 0.000 0.746 19 E HN 0.493 nan 8.360 nan 0.000 0.466 20 S N -0.827 114.836 115.700 -0.062 0.000 2.368 20 S HA -0.059 4.411 4.470 -0.001 0.000 0.224 20 S C 1.918 176.469 174.600 -0.082 0.000 1.029 20 S CA 1.054 59.215 58.200 -0.065 0.000 0.988 20 S CB -0.302 62.865 63.200 -0.054 0.000 0.838 20 S HN 0.379 nan 8.310 nan 0.000 0.462 21 L N 1.092 122.211 121.223 -0.174 0.000 2.046 21 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 21 L C 2.975 179.892 176.870 0.079 0.000 1.077 21 L CA 1.676 56.445 54.840 -0.119 0.000 0.747 21 L CB -0.533 41.363 42.059 -0.271 0.000 0.896 21 L HN 0.345 nan 8.230 nan 0.000 0.432 22 R N 0.268 120.848 120.500 0.133 0.000 2.075 22 R HA -0.221 4.119 4.340 -0.001 0.000 0.232 22 R C 2.228 178.454 176.300 -0.123 0.000 1.126 22 R CA 1.806 57.885 56.100 -0.035 0.000 0.963 22 R CB -0.030 30.120 30.300 -0.249 0.000 0.858 22 R HN 0.207 nan 8.270 nan 0.000 0.435 23 E N -0.258 119.894 120.200 -0.080 0.000 2.106 23 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 23 E C 1.473 178.050 176.600 -0.038 0.000 0.984 23 E CA 2.097 58.454 56.400 -0.072 0.000 0.806 23 E CB 0.106 29.774 29.700 -0.053 0.000 0.750 23 E HN 0.504 nan 8.360 nan 0.000 0.458 24 T N -5.412 109.143 114.554 0.002 0.000 2.975 24 T HA 0.367 4.717 4.350 -0.001 0.000 0.261 24 T C 1.484 176.268 174.700 0.139 0.000 0.984 24 T CA 0.527 62.655 62.100 0.046 0.000 0.911 24 T CB 0.595 69.496 68.868 0.055 0.000 1.127 24 T HN 0.306 nan 8.240 nan 0.000 0.514 25 G N 0.921 109.784 108.800 0.105 0.000 2.205 25 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.261 25 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.261 25 G C -0.180 174.695 174.900 -0.041 0.000 0.980 25 G CA 0.174 45.325 45.100 0.085 0.000 0.632 25 G HN 0.555 nan 8.290 nan 0.000 0.533 26 F N 0.177 120.059 119.950 -0.113 0.000 2.588 26 F HA 0.721 5.248 4.527 -0.001 0.000 0.314 26 F C 0.594 176.300 175.800 -0.157 0.000 1.069 26 F CA -0.188 57.735 58.000 -0.129 0.000 0.931 26 F CB 2.367 41.312 39.000 -0.091 0.000 1.260 26 F HN 0.337 nan 8.300 nan 0.000 0.465 27 G N 0.766 109.567 108.800 0.002 0.000 2.682 27 G HA2 0.612 4.572 3.960 -0.001 0.000 0.300 27 G HA3 0.612 4.572 3.960 -0.001 0.000 0.300 27 G C -2.343 172.727 174.900 0.282 0.000 1.391 27 G CA -0.758 44.367 45.100 0.042 0.000 0.990 27 G HN 0.479 nan 8.290 nan 0.000 0.501 28 V N 2.190 122.277 119.914 0.288 0.000 2.444 28 V HA 0.544 4.664 4.120 -0.001 0.000 0.294 28 V C -0.251 175.997 176.094 0.256 0.000 1.022 28 V CA -0.586 61.855 62.300 0.236 0.000 0.850 28 V CB 1.374 33.294 31.823 0.161 0.000 0.992 28 V HN 0.611 nan 8.190 nan 0.000 0.426 29 L N 4.529 125.885 121.223 0.221 0.000 2.341 29 L HA 0.691 5.031 4.340 -0.001 0.000 0.278 29 L C 0.379 177.377 176.870 0.213 0.000 1.005 29 L CA -0.186 54.783 54.840 0.214 0.000 0.818 29 L CB 2.323 44.484 42.059 0.170 0.000 1.259 29 L HN 0.809 nan 8.230 nan 0.000 0.418 30 S N 0.682 116.494 115.700 0.187 0.000 2.747 30 S HA 0.425 4.895 4.470 -0.001 0.000 0.300 30 S C 0.129 174.794 174.600 0.108 0.000 1.121 30 S CA -0.719 57.563 58.200 0.136 0.000 0.995 30 S CB 1.160 64.416 63.200 0.093 0.000 1.113 30 S HN 0.729 nan 8.310 nan 0.000 0.547 31 N N 0.799 119.487 118.700 -0.020 0.000 2.714 31 N HA -0.210 4.529 4.740 -0.001 0.000 0.252 31 N C -0.488 174.990 175.510 -0.054 0.000 1.014 31 N CA 1.222 54.239 53.050 -0.054 0.000 0.735 31 N CB -1.799 36.721 38.487 0.055 0.000 0.924 31 N HN 0.906 nan 8.380 nan 0.000 0.540 32 H N -2.503 116.510 119.070 -0.094 0.000 2.509 32 H HA 0.506 5.062 4.556 -0.001 0.000 0.359 32 H C -1.721 173.407 175.328 -0.335 0.000 1.253 32 H CA -2.181 53.634 56.048 -0.389 0.000 1.373 32 H CB 0.186 29.734 29.762 -0.356 0.000 1.555 32 H HN -0.167 nan 8.280 nan 0.000 0.586 33 P HA 0.055 nan 4.420 nan 0.000 0.233 33 P C -0.148 177.155 177.300 0.004 0.000 1.167 33 P CA 0.670 63.690 63.100 -0.134 0.000 0.770 33 P CB 0.282 31.869 31.700 -0.190 0.000 0.837 34 I N 0.883 121.573 120.570 0.199 0.000 2.452 34 I HA 0.041 4.210 4.170 -0.001 0.000 0.287 34 I C 0.614 176.831 176.117 0.166 0.000 1.079 34 I CA -0.564 60.838 61.300 0.170 0.000 1.387 34 I CB 0.024 38.111 38.000 0.145 0.000 1.404 34 I HN -0.145 nan 8.210 nan 0.000 0.522 35 D N 6.884 127.339 120.400 0.092 0.000 2.389 35 D HA -0.039 4.601 4.640 -0.001 0.000 0.263 35 D C 1.122 177.461 176.300 0.065 0.000 1.255 35 D CA 0.419 54.449 54.000 0.050 0.000 0.914 35 D CB 0.784 41.608 40.800 0.041 0.000 1.116 35 D HN 0.413 nan 8.370 nan 0.000 0.502 36 K N 2.573 122.984 120.400 0.019 0.000 2.127 36 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 36 K C 1.553 178.144 176.600 -0.015 0.000 1.047 36 K CA 1.378 57.667 56.287 0.005 0.000 0.927 36 K CB 0.151 32.623 32.500 -0.045 0.000 0.716 36 K HN 0.568 nan 8.250 nan 0.000 0.450 37 E N 0.420 120.610 120.200 -0.016 0.000 2.150 37 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 37 E C 1.933 178.538 176.600 0.008 0.000 0.985 37 E CA 0.605 56.993 56.400 -0.020 0.000 0.814 37 E CB -0.010 29.679 29.700 -0.020 0.000 0.752 37 E HN 0.122 nan 8.360 nan 0.000 0.466 38 L N 0.631 121.877 121.223 0.038 0.000 2.017 38 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 38 L C 2.169 179.075 176.870 0.060 0.000 1.073 38 L CA 1.466 56.346 54.840 0.068 0.000 0.745 38 L CB -0.410 41.716 42.059 0.112 0.000 0.894 38 L HN -0.067 nan 8.230 nan 0.000 0.432 39 V N -0.042 119.896 119.914 0.040 0.000 2.295 39 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 39 V C 2.592 178.671 176.094 -0.025 0.000 1.049 39 V CA 1.992 64.280 62.300 -0.021 0.000 1.024 39 V CB -0.761 31.041 31.823 -0.034 0.000 0.648 39 V HN 0.635 nan 8.190 nan 0.000 0.447 40 E N 0.380 120.536 120.200 -0.074 0.000 2.058 40 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 40 E C 2.427 179.058 176.600 0.053 0.000 0.997 40 E CA 1.813 58.169 56.400 -0.074 0.000 0.801 40 E CB -0.144 29.500 29.700 -0.093 0.000 0.746 40 E HN 0.462 nan 8.360 nan 0.000 0.450 41 R N 0.157 120.688 120.500 0.051 0.000 2.081 41 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 41 R C 2.452 178.831 176.300 0.131 0.000 1.131 41 R CA 1.538 57.680 56.100 0.071 0.000 0.960 41 R CB -0.226 30.102 30.300 0.047 0.000 0.856 41 R HN 0.279 nan 8.270 nan 0.000 0.436 42 I N -0.407 120.263 120.570 0.166 0.000 2.142 42 I HA -0.328 3.842 4.170 -0.001 0.000 0.240 42 I C 1.780 178.114 176.117 0.362 0.000 1.078 42 I CA 1.297 62.751 61.300 0.258 0.000 1.343 42 I CB -0.355 37.724 38.000 0.132 0.000 1.046 42 I HN 0.204 nan 8.210 nan 0.000 0.405 43 Y N 1.125 121.487 120.300 0.103 0.000 2.081 43 Y HA -0.311 4.239 4.550 -0.001 0.000 0.280 43 Y C 2.924 178.919 175.900 0.158 0.000 1.163 43 Y CA 1.939 60.120 58.100 0.136 0.000 1.135 43 Y CB -1.393 37.136 38.460 0.114 0.000 0.970 43 Y HN 0.157 nan 8.280 nan 0.000 0.498 44 T N -0.008 114.714 114.554 0.280 0.000 2.708 44 T HA -0.216 4.133 4.350 -0.001 0.000 0.266 44 T C 1.737 176.505 174.700 0.113 0.000 1.037 44 T CA 1.807 64.007 62.100 0.167 0.000 1.146 44 T CB -0.329 68.603 68.868 0.106 0.000 0.865 44 T HN 0.646 nan 8.240 nan 0.000 0.435 45 E N -0.481 119.770 120.200 0.085 0.000 2.152 45 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 45 E C 1.953 178.481 176.600 -0.119 0.000 0.983 45 E CA 0.774 57.145 56.400 -0.049 0.000 0.818 45 E CB -0.548 29.075 29.700 -0.129 0.000 0.758 45 E HN 0.590 nan 8.360 nan 0.000 0.467 46 W N 1.744 123.010 121.300 -0.057 0.000 2.436 46 W HA -0.044 4.616 4.660 -0.000 0.000 0.284 46 W C 2.639 179.186 176.519 0.046 0.000 1.225 46 W CA 1.135 58.426 57.345 -0.089 0.000 1.271 46 W CB -0.117 29.288 29.460 -0.091 0.000 1.114 46 W HN 0.178 nan 8.180 nan 0.000 0.559 47 Q N 0.869 120.825 119.800 0.261 0.000 2.061 47 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 47 Q C 2.233 178.275 176.000 0.070 0.000 0.984 47 Q CA 2.712 58.604 55.803 0.148 0.000 0.846 47 Q CB -0.646 28.171 28.738 0.131 0.000 0.902 47 Q HN 0.168 nan 8.270 nan 0.000 0.421 48 A N -0.401 122.441 122.820 0.036 0.000 1.902 48 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 48 A C 1.973 179.516 177.584 -0.068 0.000 1.181 48 A CA 1.333 53.360 52.037 -0.016 0.000 0.623 48 A CB -1.025 17.955 19.000 -0.033 0.000 0.818 48 A HN 0.614 nan 8.150 nan 0.000 0.443 49 F N -0.191 119.583 119.950 -0.294 0.000 2.095 49 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 49 F C 1.829 177.407 175.800 -0.370 0.000 1.104 49 F CA 1.829 59.555 58.000 -0.458 0.000 1.232 49 F CB -0.431 38.075 39.000 -0.824 0.000 0.987 49 F HN 0.202 nan 8.300 nan 0.000 0.475 50 F N 0.471 120.326 119.950 -0.158 0.000 2.234 50 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 50 F C 1.527 177.207 175.800 -0.199 0.000 1.087 50 F CA 1.015 58.875 58.000 -0.232 0.000 1.340 50 F CB -0.933 37.934 39.000 -0.222 0.000 1.031 50 F HN -0.054 nan 8.300 nan 0.000 0.500 51 N N 0.448 119.152 118.700 0.006 0.000 2.597 51 N HA 0.078 4.817 4.740 -0.001 0.000 0.269 51 N C -0.341 175.134 175.510 -0.058 0.000 1.204 51 N CA 0.143 53.202 53.050 0.014 0.000 0.947 51 N CB -0.029 38.482 38.487 0.039 0.000 1.258 51 N HN 0.181 nan 8.380 nan 0.000 0.508 52 S N -1.922 113.688 115.700 -0.150 0.000 2.651 52 S HA 0.409 4.879 4.470 -0.001 0.000 0.279 52 S C 0.560 175.041 174.600 -0.198 0.000 1.148 52 S CA -0.681 57.417 58.200 -0.170 0.000 0.837 52 S CB 2.239 65.309 63.200 -0.217 0.000 1.138 52 S HN -0.132 nan 8.310 nan 0.000 0.478 53 E N 0.637 120.753 120.200 -0.140 0.000 2.299 53 E HA 0.096 4.446 4.350 -0.001 0.000 0.193 53 E C 2.100 178.609 176.600 -0.152 0.000 0.998 53 E CA 0.992 57.322 56.400 -0.117 0.000 0.851 53 E CB -0.441 29.220 29.700 -0.064 0.000 0.795 53 E HN 0.765 nan 8.360 nan 0.000 0.492 54 A N 2.389 125.104 122.820 -0.174 0.000 2.032 54 A HA -0.249 4.071 4.320 -0.001 0.000 0.221 54 A C 2.095 179.602 177.584 -0.128 0.000 1.165 54 A CA 1.915 53.887 52.037 -0.109 0.000 0.645 54 A CB -0.555 18.412 19.000 -0.056 0.000 0.807 54 A HN 0.308 nan 8.150 nan 0.000 0.453 55 K N -0.614 119.476 120.400 -0.517 0.000 2.209 55 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 55 K C 0.936 177.382 176.600 -0.256 0.000 1.048 55 K CA 1.438 57.234 56.287 -0.817 0.000 0.940 55 K CB -0.430 31.110 32.500 -1.600 0.000 0.729 55 K HN 0.341 nan 8.250 nan 0.000 0.451 56 N N 1.590 120.220 118.700 -0.118 0.000 2.550 56 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 56 N C 0.694 176.228 175.510 0.040 0.000 1.110 56 N CA 0.823 53.913 53.050 0.066 0.000 0.912 56 N CB 0.188 38.700 38.487 0.042 0.000 0.968 56 N HN 0.516 nan 8.380 nan 0.000 0.448 57 E N -0.687 119.497 120.200 -0.027 0.000 2.435 57 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 57 E C -0.112 176.270 176.600 -0.365 0.000 1.029 57 E CA 0.398 56.658 56.400 -0.233 0.000 0.865 57 E CB 0.193 29.655 29.700 -0.396 0.000 0.833 57 E HN 0.200 nan 8.360 nan 0.000 0.510 61 N N 2.716 121.372 118.700 -0.072 0.000 2.468 61 N HA 0.155 4.895 4.740 -0.001 0.000 0.265 61 N C 0.854 176.277 175.510 -0.145 0.000 1.199 61 N CA -0.233 52.752 53.050 -0.107 0.000 0.928 61 N CB 1.294 39.795 38.487 0.024 0.000 1.059 61 N HN 0.625 nan 8.380 nan 0.000 0.467 62 R N 1.649 121.997 120.500 -0.253 0.000 2.120 62 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 62 R C 1.784 177.950 176.300 -0.224 0.000 1.123 62 R CA 1.120 57.086 56.100 -0.225 0.000 0.975 62 R CB -0.104 30.096 30.300 -0.167 0.000 0.866 62 R HN 0.711 nan 8.270 nan 0.000 0.446 63 E N -0.907 119.223 120.200 -0.117 0.000 2.051 63 E HA -0.084 4.265 4.350 -0.001 0.000 0.189 63 E C 0.633 177.243 176.600 0.017 0.000 0.979 63 E CA 1.592 57.973 56.400 -0.031 0.000 0.803 63 E CB 0.258 29.961 29.700 0.005 0.000 0.761 63 E HN 0.428 nan 8.360 nan 0.000 0.451 64 T N -3.346 111.238 114.554 0.051 0.000 3.044 64 T HA 0.130 4.480 4.350 -0.001 0.000 0.260 64 T C -0.189 174.737 174.700 0.377 0.000 1.019 64 T CA 0.118 62.351 62.100 0.221 0.000 0.921 64 T CB -0.184 68.837 68.868 0.256 0.000 1.053 64 T HN 0.291 nan 8.240 nan 0.000 0.533 65 H N 2.830 122.127 119.070 0.378 0.000 2.690 65 H HA -0.114 4.442 4.556 -0.001 0.000 0.309 65 H C -0.523 175.132 175.328 0.545 0.000 1.138 65 H CA 0.985 57.322 56.048 0.481 0.000 1.142 65 H CB -1.706 28.323 29.762 0.446 0.000 1.410 65 H HN 0.747 nan 8.280 nan 0.000 0.409 66 D N -0.246 120.428 120.400 0.456 0.000 2.163 66 D HA 0.573 5.213 4.640 -0.001 0.000 0.248 66 D C 1.116 177.512 176.300 0.161 0.000 1.035 66 D CA 0.162 54.396 54.000 0.390 0.000 0.872 66 D CB 2.195 43.154 40.800 0.265 0.000 1.183 66 D HN 0.460 nan 8.370 nan 0.000 0.445 67 G N 0.305 109.064 108.800 -0.068 0.000 2.306 67 G HA2 0.023 3.982 3.960 -0.001 0.000 0.262 67 G HA3 0.023 3.982 3.960 -0.001 0.000 0.262 67 G C -1.505 172.956 174.900 -0.732 0.000 1.263 67 G CA -0.664 44.157 45.100 -0.464 0.000 1.088 67 G HN 0.547 nan 8.290 nan 0.000 0.489 68 F N 0.826 120.498 119.950 -0.462 0.000 2.394 68 F HA 0.807 5.333 4.527 -0.001 0.000 0.340 68 F C -0.700 175.004 175.800 -0.161 0.000 1.105 68 F CA -1.762 56.189 58.000 -0.082 0.000 1.124 68 F CB 0.887 40.099 39.000 0.353 0.000 1.145 68 F HN 0.305 nan 8.300 nan 0.000 0.505 69 F N 7.398 126.765 119.950 -0.971 0.000 2.434 69 F HA 0.406 4.933 4.527 -0.001 0.000 0.355 69 F C -2.176 172.822 175.800 -1.337 0.000 1.115 69 F CA -2.272 55.074 58.000 -1.089 0.000 1.010 69 F CB 0.936 39.036 39.000 -1.500 0.000 1.234 69 F HN 0.335 nan 8.300 nan 0.000 0.439 70 P HA 0.127 nan 4.420 nan 0.000 0.274 70 P C 0.223 177.405 177.300 -0.197 0.000 1.246 70 P CA -0.043 62.780 63.100 -0.463 0.000 0.795 70 P CB 1.367 32.987 31.700 -0.134 0.000 1.006 71 A N 1.743 124.529 122.820 -0.058 0.000 1.933 71 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 71 A C 1.278 178.852 177.584 -0.016 0.000 1.175 71 A CA 1.694 53.710 52.037 -0.035 0.000 0.628 71 A CB -1.370 17.629 19.000 -0.002 0.000 0.814 71 A HN 0.810 nan 8.150 nan 0.000 0.444 83 K N 2.644 123.048 120.400 0.007 0.000 2.571 83 K HA 0.480 4.800 4.320 -0.001 0.000 0.252 83 K C -1.513 175.088 176.600 0.002 0.000 0.956 83 K CA -0.572 55.719 56.287 0.006 0.000 0.822 83 K CB 2.318 34.824 32.500 0.010 0.000 1.286 83 K HN 0.750 nan 8.250 nan 0.000 0.439 84 D N 2.611 123.009 120.400 -0.003 0.000 2.377 84 D HA 0.174 4.814 4.640 -0.001 0.000 0.245 84 D C 1.155 177.450 176.300 -0.008 0.000 1.196 84 D CA -0.426 53.570 54.000 -0.006 0.000 0.962 84 D CB 0.923 41.716 40.800 -0.012 0.000 1.127 84 D HN 0.582 nan 8.370 nan 0.000 0.471 85 I N -1.932 118.638 120.570 -0.000 0.000 3.956 85 I HA 0.241 4.411 4.170 -0.001 0.000 0.333 85 I C 0.244 176.342 176.117 -0.031 0.000 1.302 85 I CA -0.222 61.091 61.300 0.021 0.000 1.122 85 I CB -0.191 37.860 38.000 0.085 0.000 1.013 85 I HN 0.116 nan 8.210 nan 0.000 0.405 86 K N 1.761 122.075 120.400 -0.144 0.000 2.477 86 K HA 0.642 4.962 4.320 -0.001 0.000 0.255 86 K C -1.186 175.312 176.600 -0.171 0.000 0.952 86 K CA -0.705 55.368 56.287 -0.356 0.000 0.826 86 K CB 2.272 34.326 32.500 -0.742 0.000 1.331 86 K HN 0.299 nan 8.250 nan 0.000 0.437 87 E N 0.935 121.033 120.200 -0.170 0.000 2.359 87 E HA 0.559 4.909 4.350 -0.001 0.000 0.266 87 E C -1.193 175.440 176.600 0.055 0.000 0.920 87 E CA -0.947 55.414 56.400 -0.065 0.000 0.788 87 E CB 1.659 31.432 29.700 0.122 0.000 1.279 87 E HN 0.696 nan 8.360 nan 0.000 0.438 88 Y N -1.770 118.630 120.300 0.168 0.000 2.713 88 Y HA 0.613 5.162 4.550 -0.001 0.000 0.335 88 Y C -2.093 174.219 175.900 0.687 0.000 1.222 88 Y CA -1.481 56.819 58.100 0.334 0.000 1.061 88 Y CB 1.127 39.623 38.460 0.060 0.000 1.314 88 Y HN 0.634 nan 8.280 nan 0.000 0.453 89 Y N 1.253 122.016 120.300 0.771 0.000 2.373 89 Y HA 0.493 5.042 4.550 -0.001 0.000 0.336 89 Y C -0.992 175.228 175.900 0.533 0.000 0.979 89 Y CA -0.950 57.536 58.100 0.644 0.000 1.080 89 Y CB 1.469 40.236 38.460 0.512 0.000 1.190 89 Y HN 0.810 nan 8.280 nan 0.000 0.446 90 H N 5.097 124.330 119.070 0.272 0.000 2.640 90 H HA 0.453 5.009 4.556 -0.001 0.000 0.297 90 H C -0.936 174.437 175.328 0.075 0.000 1.073 90 H CA -0.806 55.319 56.048 0.129 0.000 1.305 90 H CB 1.190 31.074 29.762 0.204 0.000 1.404 90 H HN 0.315 nan 8.280 nan 0.000 0.459 91 V N 5.921 125.856 119.914 0.036 0.000 2.370 91 V HA 0.174 4.293 4.120 -0.001 0.000 0.279 91 V C -0.736 175.116 176.094 -0.403 0.000 1.029 91 V CA -0.459 61.829 62.300 -0.020 0.000 0.870 91 V CB 0.313 32.125 31.823 -0.018 0.000 0.984 91 V HN 0.630 nan 8.190 nan 0.000 0.451 92 Y N 5.634 125.724 120.300 -0.350 0.000 2.499 92 Y HA 0.437 4.987 4.550 -0.001 0.000 0.347 92 Y C -1.599 173.908 175.900 -0.656 0.000 0.987 92 Y CA -2.270 55.420 58.100 -0.684 0.000 1.044 92 Y CB 1.912 39.450 38.460 -1.537 0.000 1.245 92 Y HN 0.398 nan 8.280 nan 0.000 0.461 93 P HA -0.177 nan 4.420 nan 0.000 0.219 93 P C 1.060 178.331 177.300 -0.048 0.000 1.146 93 P CA 1.743 64.655 63.100 -0.314 0.000 0.808 93 P CB 0.028 31.537 31.700 -0.318 0.000 0.779 94 W N -0.676 120.663 121.300 0.065 0.000 3.197 94 W HA 0.425 5.084 4.660 -0.001 0.000 0.274 94 W C 0.312 176.895 176.519 0.107 0.000 1.297 94 W CA 0.017 57.413 57.345 0.084 0.000 1.662 94 W CB -0.866 28.654 29.460 0.100 0.000 1.106 94 W HN -0.221 nan 8.180 nan 0.000 0.663 95 G N 1.641 110.368 108.800 -0.122 0.000 2.642 95 G HA2 0.419 4.379 3.960 -0.001 0.000 0.291 95 G HA3 0.419 4.379 3.960 -0.001 0.000 0.291 95 G C -0.885 174.083 174.900 0.114 0.000 1.345 95 G CA -1.237 43.836 45.100 -0.046 0.000 1.043 95 G HN -0.005 nan 8.290 nan 0.000 0.528 96 R N -0.645 119.968 120.500 0.187 0.000 2.438 96 R HA 0.501 4.840 4.340 -0.001 0.000 0.287 96 R C -0.716 175.784 176.300 0.333 0.000 1.077 96 R CA -0.001 56.256 56.100 0.261 0.000 1.034 96 R CB 0.202 30.687 30.300 0.308 0.000 0.993 96 R HN 0.355 nan 8.270 nan 0.000 0.459 97 I N 5.473 126.187 120.570 0.241 0.000 2.644 97 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 97 I C -2.330 173.734 176.117 -0.088 0.000 1.180 97 I CA -2.560 58.779 61.300 0.064 0.000 1.040 97 I CB 2.427 40.435 38.000 0.013 0.000 1.255 97 I HN 0.488 nan 8.210 nan 0.000 0.422 98 P HA 0.119 nan 4.420 nan 0.000 0.268 98 P C -0.095 177.049 177.300 -0.259 0.000 1.204 98 P CA -0.062 62.720 63.100 -0.531 0.000 0.768 98 P CB 0.788 31.793 31.700 -1.158 0.000 0.842 99 D N 0.992 121.350 120.400 -0.071 0.000 2.116 99 D HA -0.172 4.468 4.640 -0.001 0.000 0.193 99 D C 1.805 178.035 176.300 -0.115 0.000 0.998 99 D CA 2.067 56.035 54.000 -0.054 0.000 0.836 99 D CB -0.568 40.233 40.800 0.000 0.000 0.951 99 D HN 0.413 nan 8.370 nan 0.000 0.449 100 S N -0.547 115.057 115.700 -0.160 0.000 2.474 100 S HA -0.060 4.410 4.470 -0.001 0.000 0.235 100 S C 1.879 176.331 174.600 -0.246 0.000 0.997 100 S CA 0.556 58.649 58.200 -0.178 0.000 0.949 100 S CB -0.257 62.836 63.200 -0.179 0.000 0.766 100 S HN 0.279 nan 8.310 nan 0.000 0.517 101 L N -0.093 120.917 121.223 -0.354 0.000 2.638 101 L HA 0.366 4.706 4.340 -0.001 0.000 0.232 101 L C 2.627 179.406 176.870 -0.152 0.000 1.099 101 L CA -0.086 54.524 54.840 -0.383 0.000 0.883 101 L CB -0.223 41.309 42.059 -0.878 0.000 1.136 101 L HN 0.237 nan 8.230 nan 0.000 0.492 102 R N 1.436 121.860 120.500 -0.128 0.000 2.080 102 R HA -0.199 4.140 4.340 -0.001 0.000 0.236 102 R C 2.302 178.601 176.300 -0.001 0.000 1.137 102 R CA 1.920 57.992 56.100 -0.047 0.000 0.943 102 R CB -0.180 30.096 30.300 -0.040 0.000 0.846 102 R HN 0.300 nan 8.270 nan 0.000 0.431 103 A N 1.129 123.945 122.820 -0.006 0.000 1.877 103 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 103 A C 1.856 179.468 177.584 0.046 0.000 1.186 103 A CA 1.688 53.736 52.037 0.017 0.000 0.620 103 A CB -0.640 18.363 19.000 0.006 0.000 0.822 103 A HN 0.443 nan 8.150 nan 0.000 0.443 104 N N -0.378 118.353 118.700 0.051 0.000 2.120 104 N HA -0.109 4.631 4.740 -0.001 0.000 0.188 104 N C 1.533 177.134 175.510 0.151 0.000 1.024 104 N CA 1.457 54.564 53.050 0.094 0.000 0.852 104 N CB -0.433 38.108 38.487 0.091 0.000 1.003 104 N HN 0.456 nan 8.380 nan 0.000 0.424 105 I N 0.957 121.624 120.570 0.160 0.000 2.439 105 I HA -0.053 4.117 4.170 -0.001 0.000 0.251 105 I C 1.887 178.112 176.117 0.180 0.000 1.139 105 I CA 0.681 62.095 61.300 0.190 0.000 1.438 105 I CB -0.020 38.102 38.000 0.202 0.000 1.085 105 I HN 0.049 nan 8.210 nan 0.000 0.427 106 L N -0.284 121.004 121.223 0.109 0.000 2.156 106 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 106 L C 2.632 179.578 176.870 0.127 0.000 1.095 106 L CA 0.969 55.860 54.840 0.086 0.000 0.770 106 L CB -0.936 41.131 42.059 0.013 0.000 0.914 106 L HN 0.242 nan 8.230 nan 0.000 0.439 107 A N -0.126 122.763 122.820 0.115 0.000 1.883 107 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 107 A C 2.206 179.860 177.584 0.116 0.000 1.186 107 A CA 1.777 53.875 52.037 0.103 0.000 0.624 107 A CB -0.915 18.142 19.000 0.094 0.000 0.822 107 A HN 0.459 nan 8.150 nan 0.000 0.444 108 Y N -1.401 118.938 120.300 0.065 0.000 2.181 108 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 108 Y C 2.229 178.158 175.900 0.048 0.000 1.146 108 Y CA 1.924 60.050 58.100 0.043 0.000 1.164 108 Y CB -0.678 37.804 38.460 0.038 0.000 0.982 108 Y HN 0.434 nan 8.280 nan 0.000 0.515 109 Y N 1.296 121.552 120.300 -0.073 0.000 2.128 109 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 109 Y C 2.637 178.425 175.900 -0.187 0.000 1.154 109 Y CA 2.355 60.375 58.100 -0.134 0.000 1.149 109 Y CB -0.542 37.902 38.460 -0.027 0.000 0.976 109 Y HN 0.277 nan 8.280 nan 0.000 0.505 110 E N 0.813 121.078 120.200 0.110 0.000 2.051 110 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 110 E C 1.979 178.496 176.600 -0.138 0.000 0.991 110 E CA 1.727 58.141 56.400 0.024 0.000 0.799 110 E CB -0.162 29.571 29.700 0.055 0.000 0.748 110 E HN 0.548 nan 8.360 nan 0.000 0.449 111 K N 0.172 120.456 120.400 -0.193 0.000 2.057 111 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 111 K C 2.223 178.602 176.600 -0.369 0.000 1.050 111 K CA 1.225 57.369 56.287 -0.238 0.000 0.935 111 K CB -0.181 32.202 32.500 -0.194 0.000 0.715 111 K HN 0.141 nan 8.250 nan 0.000 0.439 112 A N 1.612 124.079 122.820 -0.589 0.000 1.969 112 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 112 A C 1.831 179.143 177.584 -0.452 0.000 1.169 112 A CA 1.355 53.027 52.037 -0.609 0.000 0.635 112 A CB -0.409 18.082 19.000 -0.848 0.000 0.810 112 A HN 0.255 nan 8.150 nan 0.000 0.445 113 N N -0.575 117.864 118.700 -0.434 0.000 2.216 113 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 113 N C 1.635 176.997 175.510 -0.245 0.000 1.017 113 N CA 1.783 54.625 53.050 -0.346 0.000 0.861 113 N CB -0.217 38.073 38.487 -0.329 0.000 0.986 113 N HN 0.445 nan 8.380 nan 0.000 0.428 114 T N 1.967 116.392 114.554 -0.214 0.000 2.746 114 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 114 T C 1.975 176.551 174.700 -0.207 0.000 1.039 114 T CA 0.612 62.612 62.100 -0.167 0.000 1.142 114 T CB -0.254 68.537 68.868 -0.127 0.000 0.866 114 T HN 0.087 nan 8.240 nan 0.000 0.444 115 L N 1.443 122.510 121.223 -0.261 0.000 2.046 115 L HA 0.102 4.441 4.340 -0.001 0.000 0.208 115 L C 2.599 179.263 176.870 -0.344 0.000 1.077 115 L CA 1.870 56.522 54.840 -0.314 0.000 0.747 115 L CB -1.032 40.811 42.059 -0.360 0.000 0.896 115 L HN 0.214 nan 8.230 nan 0.000 0.432 116 A N -1.364 121.267 122.820 -0.315 0.000 1.908 116 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 116 A C 2.390 179.817 177.584 -0.262 0.000 1.181 116 A CA 2.098 53.962 52.037 -0.288 0.000 0.627 116 A CB -0.995 17.842 19.000 -0.271 0.000 0.818 116 A HN 0.547 nan 8.150 nan 0.000 0.445 117 S N -0.837 114.725 115.700 -0.230 0.000 2.368 117 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 117 S C 1.956 176.428 174.600 -0.214 0.000 1.030 117 S CA 1.390 59.480 58.200 -0.184 0.000 0.999 117 S CB -0.284 62.836 63.200 -0.133 0.000 0.844 117 S HN 0.745 nan 8.310 nan 0.000 0.459 118 E N 1.006 121.038 120.200 -0.281 0.000 2.051 118 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 118 E C 1.975 178.179 176.600 -0.660 0.000 0.991 118 E CA 0.989 57.147 56.400 -0.402 0.000 0.799 118 E CB -0.172 29.271 29.700 -0.429 0.000 0.748 118 E HN 0.423 nan 8.360 nan 0.000 0.449 119 L N 0.591 121.414 121.223 -0.665 0.000 2.083 119 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 119 L C 2.594 179.354 176.870 -0.183 0.000 1.083 119 L CA 0.735 55.217 54.840 -0.597 0.000 0.752 119 L CB -0.362 41.438 42.059 -0.433 0.000 0.899 119 L HN 0.257 nan 8.230 nan 0.000 0.433 120 L N -0.473 120.640 121.223 -0.183 0.000 2.083 120 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 120 L C 2.562 179.404 176.870 -0.046 0.000 1.083 120 L CA 1.223 55.988 54.840 -0.126 0.000 0.752 120 L CB -0.456 41.504 42.059 -0.165 0.000 0.899 120 L HN 0.302 nan 8.230 nan 0.000 0.433 121 E N -0.682 119.495 120.200 -0.037 0.000 2.058 121 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 121 E C 2.065 178.819 176.600 0.256 0.000 0.997 121 E CA 1.448 57.894 56.400 0.078 0.000 0.801 121 E CB -0.199 29.552 29.700 0.084 0.000 0.746 121 E HN 0.467 nan 8.360 nan 0.000 0.450 122 W N 1.018 122.372 121.300 0.089 0.000 2.333 122 W HA -0.128 4.532 4.660 -0.001 0.000 0.316 122 W C 2.163 178.845 176.519 0.273 0.000 1.215 122 W CA 0.494 57.967 57.345 0.212 0.000 1.278 122 W CB -1.120 28.490 29.460 0.250 0.000 1.154 122 W HN 0.070 nan 8.180 nan 0.000 0.486 123 I N -0.039 120.780 120.570 0.416 0.000 2.194 123 I HA -0.343 3.827 4.170 -0.001 0.000 0.246 123 I C 2.423 178.714 176.117 0.291 0.000 1.093 123 I CA 2.107 63.542 61.300 0.225 0.000 1.355 123 I CB -0.602 37.328 38.000 -0.116 0.000 1.046 123 I HN 0.061 nan 8.210 nan 0.000 0.413 124 E N 0.425 120.757 120.200 0.219 0.000 2.072 124 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 124 E C 2.074 178.806 176.600 0.221 0.000 0.982 124 E CA 1.659 58.230 56.400 0.283 0.000 0.803 124 E CB 0.070 29.877 29.700 0.178 0.000 0.755 124 E HN 0.343 nan 8.360 nan 0.000 0.453 125 T N -0.178 114.448 114.554 0.120 0.000 2.759 125 T HA -0.181 4.168 4.350 -0.001 0.000 0.269 125 T C 0.801 175.361 174.700 -0.233 0.000 1.042 125 T CA 1.395 63.433 62.100 -0.103 0.000 1.140 125 T CB -0.281 68.447 68.868 -0.234 0.000 0.864 125 T HN 0.288 nan 8.240 nan 0.000 0.455 126 Y N 1.170 121.588 120.300 0.196 0.000 2.468 126 Y HA 0.375 4.925 4.550 -0.001 0.000 0.268 126 Y C 1.133 177.171 175.900 0.230 0.000 1.177 126 Y CA -0.673 57.538 58.100 0.186 0.000 1.265 126 Y CB 0.087 38.661 38.460 0.191 0.000 1.103 126 Y HN 0.004 nan 8.280 nan 0.000 0.522 127 S N 2.246 118.146 115.700 0.332 0.000 2.548 127 S HA 0.197 4.667 4.470 -0.001 0.000 0.277 127 S C -2.333 172.249 174.600 -0.030 0.000 1.315 127 S CA -1.153 57.157 58.200 0.184 0.000 1.050 127 S CB 0.612 63.968 63.200 0.259 0.000 0.918 127 S HN -0.008 nan 8.310 nan 0.000 0.497 128 P HA 0.107 nan 4.420 nan 0.000 0.269 128 P C 0.363 177.548 177.300 -0.192 0.000 1.215 128 P CA -0.247 62.746 63.100 -0.178 0.000 0.780 128 P CB 0.419 31.972 31.700 -0.245 0.000 0.898 129 D N 1.070 121.392 120.400 -0.130 0.000 2.149 129 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 129 D C 1.604 177.802 176.300 -0.169 0.000 1.001 129 D CA 1.580 55.507 54.000 -0.122 0.000 0.849 129 D CB -0.306 40.445 40.800 -0.082 0.000 0.939 129 D HN 0.565 nan 8.370 nan 0.000 0.449 130 E N -0.221 119.873 120.200 -0.177 0.000 2.204 130 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 130 E C 1.857 178.296 176.600 -0.268 0.000 0.990 130 E CA 0.686 56.976 56.400 -0.184 0.000 0.821 130 E CB 0.075 29.685 29.700 -0.150 0.000 0.750 130 E HN 0.160 nan 8.360 nan 0.000 0.477 131 I N 0.482 120.824 120.570 -0.380 0.000 2.400 131 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 131 I C 1.986 177.627 176.117 -0.794 0.000 1.109 131 I CA 0.973 61.955 61.300 -0.530 0.000 1.425 131 I CB -0.946 36.661 38.000 -0.656 0.000 1.094 131 I HN 0.091 nan 8.210 nan 0.000 0.425 132 K N 1.310 121.359 120.400 -0.585 0.000 2.113 132 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 132 K C 2.108 178.455 176.600 -0.422 0.000 1.047 132 K CA 1.745 57.721 56.287 -0.519 0.000 0.928 132 K CB -0.221 32.193 32.500 -0.144 0.000 0.716 132 K HN 0.308 nan 8.250 nan 0.000 0.446 133 A N 1.449 124.090 122.820 -0.298 0.000 2.067 133 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 133 A C 1.621 179.115 177.584 -0.151 0.000 1.158 133 A CA 1.314 53.252 52.037 -0.165 0.000 0.661 133 A CB -0.176 18.751 19.000 -0.123 0.000 0.801 133 A HN 0.218 nan 8.150 nan 0.000 0.452 134 K N -1.044 119.196 120.400 -0.266 0.000 2.418 134 K HA 0.078 4.397 4.320 -0.001 0.000 0.195 134 K C -0.774 175.851 176.600 0.041 0.000 1.035 134 K CA -0.049 56.157 56.287 -0.135 0.000 1.003 134 K CB 0.020 32.428 32.500 -0.152 0.000 0.793 134 K HN 0.411 nan 8.250 nan 0.000 0.494 135 F N 1.676 121.643 119.950 0.028 0.000 2.444 135 F HA 0.033 4.560 4.527 -0.000 0.000 0.360 135 F C 1.705 177.523 175.800 0.030 0.000 1.106 135 F CA -1.262 56.758 58.000 0.034 0.000 1.170 135 F CB 0.656 39.678 39.000 0.035 0.000 1.113 135 F HN -0.030 nan 8.300 nan 0.000 0.521 136 S N 3.830 119.659 115.700 0.214 0.000 2.382 136 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 136 S C 0.632 175.300 174.600 0.113 0.000 1.027 136 S CA 0.972 59.251 58.200 0.130 0.000 0.991 136 S CB -0.584 62.680 63.200 0.106 0.000 0.823 136 S HN 0.579 nan 8.310 nan 0.000 0.469 137 I N -2.832 117.807 120.570 0.115 0.000 3.174 137 I HA 0.651 4.821 4.170 -0.001 0.000 0.313 137 I C -3.310 172.853 176.117 0.076 0.000 1.155 137 I CA -3.354 57.997 61.300 0.086 0.000 0.977 137 I CB 1.306 39.348 38.000 0.069 0.000 1.248 137 I HN -0.279 nan 8.210 nan 0.000 0.453 138 P HA 0.212 nan 4.420 nan 0.000 0.268 138 P C 0.870 178.142 177.300 -0.046 0.000 1.204 138 P CA -0.167 62.951 63.100 0.030 0.000 0.768 138 P CB 0.675 32.394 31.700 0.033 0.000 0.842 139 L N 4.510 125.645 121.223 -0.146 0.000 2.051 139 L HA -0.191 4.149 4.340 -0.001 0.000 0.214 139 L C -0.581 176.204 176.870 -0.141 0.000 1.076 139 L CA 2.163 56.862 54.840 -0.234 0.000 0.758 139 L CB -1.996 39.852 42.059 -0.352 0.000 0.890 139 L HN 0.436 nan 8.230 nan 0.000 0.433 140 P HA -0.095 nan 4.420 nan 0.000 0.220 140 P C 0.568 177.846 177.300 -0.037 0.000 1.148 140 P CA 0.954 64.009 63.100 -0.075 0.000 0.803 140 P CB 0.111 31.778 31.700 -0.054 0.000 0.782 144 A N 2.735 125.569 122.820 0.024 0.000 2.537 144 A HA 0.306 4.626 4.320 -0.001 0.000 0.260 144 A C 0.780 178.501 177.584 0.227 0.000 1.082 144 A CA 0.929 53.032 52.037 0.111 0.000 0.765 144 A CB -0.470 18.603 19.000 0.120 0.000 1.019 144 A HN 0.603 nan 8.150 nan 0.000 0.507 145 N N 0.504 119.325 118.700 0.201 0.000 2.735 145 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 145 N C 0.063 175.789 175.510 0.361 0.000 1.083 145 N CA 1.323 54.529 53.050 0.260 0.000 0.703 145 N CB -1.379 37.233 38.487 0.208 0.000 1.005 145 N HN 0.808 nan 8.380 nan 0.000 0.550 146 S N -0.397 115.472 115.700 0.281 0.000 2.481 146 S HA 0.054 4.524 4.470 -0.001 0.000 0.276 146 S C 1.463 176.289 174.600 0.377 0.000 1.247 146 S CA -0.359 57.985 58.200 0.240 0.000 1.053 146 S CB 0.718 63.915 63.200 -0.005 0.000 0.925 146 S HN 0.390 nan 8.310 nan 0.000 0.491 147 H N 4.674 123.917 119.070 0.288 0.000 2.387 147 H HA 0.010 4.566 4.556 -0.001 0.000 0.299 147 H C 1.036 176.605 175.328 0.402 0.000 1.090 147 H CA 1.269 57.490 56.048 0.289 0.000 1.332 147 H CB 0.258 30.067 29.762 0.079 0.000 1.386 147 H HN 0.518 nan 8.280 nan 0.000 0.516 148 K N 0.697 121.224 120.400 0.211 0.000 2.365 148 K HA 0.034 4.354 4.320 -0.001 0.000 0.197 148 K C 0.511 177.231 176.600 0.201 0.000 1.042 148 K CA 0.098 56.438 56.287 0.089 0.000 0.987 148 K CB -0.019 32.468 32.500 -0.022 0.000 0.779 148 K HN 0.141 nan 8.250 nan 0.000 0.484 149 T N 2.679 117.425 114.554 0.321 0.000 2.908 149 T HA 0.046 4.395 4.350 -0.001 0.000 0.301 149 T C -0.142 174.758 174.700 0.333 0.000 1.019 149 T CA 0.243 62.545 62.100 0.335 0.000 1.152 149 T CB 0.160 69.164 68.868 0.227 0.000 0.966 149 T HN -0.027 nan 8.240 nan 0.000 0.540 150 L N 5.272 126.615 121.223 0.201 0.000 2.362 150 L HA 0.721 5.060 4.340 -0.001 0.000 0.275 150 L C -1.313 175.546 176.870 -0.018 0.000 0.998 150 L CA -1.015 53.752 54.840 -0.123 0.000 0.820 150 L CB 1.682 43.599 42.059 -0.237 0.000 1.270 150 L HN 0.507 nan 8.230 nan 0.000 0.415 151 L N 5.125 126.286 121.223 -0.105 0.000 2.276 151 L HA 0.586 4.926 4.340 -0.001 0.000 0.286 151 L C -0.505 176.325 176.870 -0.067 0.000 1.024 151 L CA -0.109 54.729 54.840 -0.002 0.000 0.826 151 L CB 0.866 42.995 42.059 0.115 0.000 1.211 151 L HN 0.791 nan 8.230 nan 0.000 0.422 152 R N 5.273 125.784 120.500 0.018 0.000 2.255 152 R HA 0.585 4.925 4.340 -0.001 0.000 0.326 152 R C -1.060 175.275 176.300 0.059 0.000 0.986 152 R CA -0.380 55.757 56.100 0.062 0.000 0.847 152 R CB 0.670 31.030 30.300 0.100 0.000 1.111 152 R HN 0.743 nan 8.270 nan 0.000 0.452 153 I N 6.770 127.396 120.570 0.094 0.000 2.307 153 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 153 I C -0.411 175.836 176.117 0.217 0.000 1.021 153 I CA -0.461 60.846 61.300 0.013 0.000 1.224 153 I CB 1.069 38.886 38.000 -0.304 0.000 1.376 153 I HN 0.416 nan 8.210 nan 0.000 0.470 154 L N 6.376 127.645 121.223 0.077 0.000 2.289 154 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 154 L C -0.047 176.775 176.870 -0.079 0.000 1.049 154 L CA -0.507 54.330 54.840 -0.005 0.000 0.804 154 L CB 1.049 43.067 42.059 -0.068 0.000 1.195 154 L HN 0.599 nan 8.230 nan 0.000 0.428 155 H N 3.611 122.426 119.070 -0.424 0.000 2.800 155 H HA 0.278 4.833 4.556 -0.001 0.000 0.322 155 H C -1.527 173.583 175.328 -0.364 0.000 0.979 155 H CA -0.680 55.088 56.048 -0.467 0.000 1.277 155 H CB 1.053 30.173 29.762 -1.070 0.000 1.484 155 H HN 0.460 nan 8.280 nan 0.000 0.512 156 Y N 6.489 126.558 120.300 -0.387 0.000 2.477 156 Y HA 0.202 4.752 4.550 -0.001 0.000 0.349 156 Y C -2.000 173.549 175.900 -0.586 0.000 0.977 156 Y CA -2.175 55.693 58.100 -0.387 0.000 1.214 156 Y CB 0.517 38.872 38.460 -0.175 0.000 1.124 156 Y HN 0.601 nan 8.280 nan 0.000 0.521 157 P HA 0.095 nan 4.420 nan 0.000 0.272 157 P C -2.277 174.985 177.300 -0.062 0.000 1.240 157 P CA -1.160 61.739 63.100 -0.336 0.000 0.791 157 P CB 0.098 31.699 31.700 -0.164 0.000 0.978 161 G N 5.462 114.271 108.800 0.015 0.000 2.687 161 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.303 161 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.303 161 G C 0.340 175.246 174.900 0.009 0.000 1.209 161 G CA 1.119 46.226 45.100 0.012 0.000 0.968 161 G HN 1.317 nan 8.290 nan 0.000 0.549 162 D N 2.218 122.623 120.400 0.008 0.000 2.491 162 D HA 0.251 4.890 4.640 -0.001 0.000 0.228 162 D C 0.399 176.702 176.300 0.005 0.000 1.183 162 D CA 0.276 54.279 54.000 0.006 0.000 0.827 162 D CB -0.235 40.568 40.800 0.005 0.000 0.989 162 D HN 0.676 nan 8.370 nan 0.000 0.494 163 E N 0.487 120.691 120.200 0.006 0.000 2.313 163 E HA 0.260 4.609 4.350 -0.001 0.000 0.276 163 E C -0.191 176.409 176.600 0.001 0.000 1.031 163 E CA -0.274 56.129 56.400 0.004 0.000 0.857 163 E CB 1.314 31.018 29.700 0.006 0.000 1.040 163 E HN 0.062 nan 8.360 nan 0.000 0.408 167 A N -0.840 121.942 122.820 -0.063 0.000 2.014 167 A HA 0.412 4.731 4.320 -0.001 0.000 0.218 167 A C 1.035 178.554 177.584 -0.109 0.000 1.163 167 A CA 0.925 52.914 52.037 -0.080 0.000 0.652 167 A CB -0.285 18.672 19.000 -0.073 0.000 0.808 167 A HN 0.561 nan 8.150 nan 0.000 0.449 168 I N -0.968 119.538 120.570 -0.106 0.000 2.382 168 I HA 0.281 4.451 4.170 -0.001 0.000 0.286 168 I C 1.161 177.209 176.117 -0.115 0.000 1.002 168 I CA -0.462 60.760 61.300 -0.129 0.000 1.135 168 I CB 1.750 39.674 38.000 -0.125 0.000 1.288 168 I HN 0.241 nan 8.210 nan 0.000 0.448 169 R N 4.742 125.150 120.500 -0.152 0.000 2.055 169 R HA 0.204 4.544 4.340 -0.001 0.000 0.226 169 R C 0.525 176.774 176.300 -0.086 0.000 1.135 169 R CA 0.916 56.906 56.100 -0.183 0.000 0.959 169 R CB 0.300 30.382 30.300 -0.364 0.000 0.854 169 R HN 0.713 nan 8.270 nan 0.000 0.431 170 A N 0.422 123.195 122.820 -0.079 0.000 2.332 170 A HA 0.677 4.996 4.320 -0.001 0.000 0.300 170 A C -0.737 176.823 177.584 -0.041 0.000 1.153 170 A CA -0.594 51.430 52.037 -0.023 0.000 0.764 170 A CB 1.374 20.394 19.000 0.033 0.000 1.174 170 A HN 0.427 nan 8.150 nan 0.000 0.467 171 A N 1.942 124.734 122.820 -0.047 0.000 2.466 171 A HA 0.549 4.868 4.320 -0.001 0.000 0.238 171 A C 1.036 178.662 177.584 0.069 0.000 1.074 171 A CA 0.310 52.333 52.037 -0.023 0.000 0.774 171 A CB -0.163 18.824 19.000 -0.023 0.000 1.015 171 A HN 2.391 nan 8.150 nan 0.000 0.498 172 A N 2.532 125.397 122.820 0.075 0.000 2.584 172 A HA 0.465 4.785 4.320 -0.001 0.000 0.239 172 A C 0.478 178.181 177.584 0.199 0.000 1.043 172 A CA 1.142 53.286 52.037 0.178 0.000 0.756 172 A CB -0.544 18.630 19.000 0.290 0.000 0.963 172 A HN 1.798 nan 8.150 nan 0.000 0.511 173 H N -0.010 119.008 119.070 -0.086 0.000 3.003 173 H HA 0.626 5.182 4.556 -0.001 0.000 0.327 173 H C -1.530 173.684 175.328 -0.191 0.000 1.353 173 H CA -0.987 54.987 56.048 -0.123 0.000 1.142 173 H CB 0.577 30.256 29.762 -0.137 0.000 1.864 173 H HN 0.555 nan 8.280 nan 0.000 0.529 174 E N 0.810 120.967 120.200 -0.070 0.000 2.207 174 E HA 0.286 4.636 4.350 -0.001 0.000 0.270 174 E C -0.989 175.687 176.600 0.127 0.000 0.927 174 E CA -0.861 55.542 56.400 0.006 0.000 0.799 174 E CB 1.608 31.355 29.700 0.078 0.000 1.172 174 E HN 0.391 nan 8.360 nan 0.000 0.404 175 D N 1.451 121.977 120.400 0.211 0.000 2.304 175 D HA 0.107 4.746 4.640 -0.001 0.000 0.247 175 D C 0.525 176.893 176.300 0.112 0.000 1.089 175 D CA -0.104 54.026 54.000 0.217 0.000 0.910 175 D CB 1.258 42.204 40.800 0.242 0.000 1.199 175 D HN 0.409 nan 8.370 nan 0.000 0.426 176 I N 1.328 121.950 120.570 0.087 0.000 3.226 176 I HA -0.098 4.071 4.170 -0.001 0.000 0.277 176 I C 1.045 177.140 176.117 -0.037 0.000 1.243 176 I CA 0.102 61.446 61.300 0.074 0.000 1.459 176 I CB 0.091 38.167 38.000 0.127 0.000 1.093 176 I HN 0.332 nan 8.210 nan 0.000 0.453 177 N N 0.392 119.015 118.700 -0.128 0.000 2.460 177 N HA -0.017 4.723 4.740 -0.001 0.000 0.296 177 N C 0.900 176.269 175.510 -0.234 0.000 1.319 177 N CA -0.341 52.515 53.050 -0.323 0.000 0.945 177 N CB 0.443 38.469 38.487 -0.768 0.000 1.096 177 N HN 0.035 nan 8.380 nan 0.000 0.538 178 L N -0.632 120.441 121.223 -0.251 0.000 2.062 178 L HA 0.356 4.696 4.340 -0.001 0.000 0.202 178 L C 0.753 177.501 176.870 -0.205 0.000 1.079 178 L CA 1.049 55.767 54.840 -0.204 0.000 0.755 178 L CB -0.212 41.730 42.059 -0.194 0.000 0.913 178 L HN 0.757 nan 8.230 nan 0.000 0.445 179 I N -4.926 115.515 120.570 -0.215 0.000 2.994 179 I HA 0.526 4.695 4.170 -0.001 0.000 0.306 179 I C -0.998 174.974 176.117 -0.243 0.000 1.195 179 I CA -0.560 60.600 61.300 -0.233 0.000 1.001 179 I CB 2.142 40.005 38.000 -0.228 0.000 1.244 179 I HN -0.238 nan 8.210 nan 0.000 0.437 180 T N 2.748 117.127 114.554 -0.292 0.000 2.876 180 T HA 0.673 5.023 4.350 -0.001 0.000 0.289 180 T C -0.858 173.635 174.700 -0.346 0.000 1.014 180 T CA -0.542 61.336 62.100 -0.371 0.000 0.986 180 T CB 2.236 70.840 68.868 -0.440 0.000 1.021 180 T HN 0.460 nan 8.240 nan 0.000 0.458 181 V N 3.708 123.416 119.914 -0.343 0.000 2.531 181 V HA 0.728 4.847 4.120 -0.001 0.000 0.301 181 V C -1.190 174.778 176.094 -0.210 0.000 1.034 181 V CA -0.782 61.367 62.300 -0.252 0.000 0.865 181 V CB 1.746 33.419 31.823 -0.251 0.000 0.995 181 V HN 0.704 nan 8.190 nan 0.000 0.424 182 L N 8.206 129.348 121.223 -0.135 0.000 2.528 182 L HA 0.732 5.071 4.340 -0.001 0.000 0.267 182 L C -2.872 173.988 176.870 -0.016 0.000 0.961 182 L CA -1.437 53.360 54.840 -0.071 0.000 0.866 182 L CB 2.620 44.638 42.059 -0.068 0.000 1.248 182 L HN 0.373 nan 8.230 nan 0.000 0.404 183 P HA 0.400 nan 4.420 nan 0.000 0.275 183 P C -0.974 176.371 177.300 0.075 0.000 1.228 183 P CA -0.210 62.924 63.100 0.057 0.000 0.786 183 P CB 0.819 32.575 31.700 0.092 0.000 0.927 184 T N -1.562 113.023 114.554 0.051 0.000 2.945 184 T HA 0.710 5.060 4.350 -0.001 0.000 0.286 184 T C 0.156 174.786 174.700 -0.116 0.000 1.025 184 T CA -0.892 61.205 62.100 -0.005 0.000 1.039 184 T CB 1.554 70.402 68.868 -0.034 0.000 1.068 184 T HN 0.290 nan 8.240 nan 0.000 0.497 185 A N 1.800 124.464 122.820 -0.260 0.000 2.674 185 A HA 0.566 4.886 4.320 -0.001 0.000 0.286 185 A C 0.626 177.540 177.584 -1.118 0.000 0.980 185 A CA -0.487 51.105 52.037 -0.741 0.000 1.028 185 A CB -1.081 17.802 19.000 -0.195 0.000 1.199 185 A HN 1.013 nan 8.150 nan 0.000 0.499 186 N N 0.448 118.674 118.700 -0.789 0.000 2.776 186 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 186 N C -0.762 174.591 175.510 -0.261 0.000 1.111 186 N CA 1.450 54.191 53.050 -0.515 0.000 0.711 186 N CB -1.358 36.756 38.487 -0.621 0.000 1.065 186 N HN 0.733 nan 8.380 nan 0.000 0.556 187 E N 0.754 120.840 120.200 -0.190 0.000 2.070 187 E HA 0.319 4.669 4.350 -0.001 0.000 0.261 187 E C -2.093 174.456 176.600 -0.085 0.000 0.926 187 E CA -1.599 54.741 56.400 -0.100 0.000 0.760 187 E CB 0.817 30.478 29.700 -0.064 0.000 1.133 187 E HN 0.297 nan 8.360 nan 0.000 0.420 188 P HA 0.168 nan 4.420 nan 0.000 0.272 188 P C 0.623 177.878 177.300 -0.074 0.000 1.230 188 P CA 0.035 63.096 63.100 -0.066 0.000 0.788 188 P CB 1.248 32.916 31.700 -0.053 0.000 0.949 189 G N -0.151 108.603 108.800 -0.077 0.000 3.382 189 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.214 189 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.214 189 G C -0.496 174.344 174.900 -0.099 0.000 1.025 189 G CA -0.327 44.714 45.100 -0.099 0.000 0.869 189 G HN 0.595 nan 8.290 nan 0.000 0.458 190 L N 2.422 123.605 121.223 -0.067 0.000 2.410 190 L HA 0.664 5.004 4.340 -0.001 0.000 0.273 190 L C 0.081 176.910 176.870 -0.068 0.000 1.152 190 L CA 0.393 55.206 54.840 -0.045 0.000 0.855 190 L CB 0.733 42.788 42.059 -0.006 0.000 1.129 190 L HN 0.402 nan 8.230 nan 0.000 0.463 191 Q N 3.734 123.495 119.800 -0.064 0.000 2.389 191 Q HA 0.697 5.037 4.340 -0.001 0.000 0.277 191 Q C -1.440 174.624 176.000 0.106 0.000 1.082 191 Q CA -0.988 54.813 55.803 -0.003 0.000 0.810 191 Q CB 2.837 31.557 28.738 -0.031 0.000 1.374 191 Q HN 0.591 nan 8.270 nan 0.000 0.422 192 V N -0.971 118.991 119.914 0.081 0.000 2.604 192 V HA 0.610 4.730 4.120 -0.001 0.000 0.305 192 V C -0.738 175.379 176.094 0.038 0.000 1.043 192 V CA -1.038 61.248 62.300 -0.023 0.000 0.888 192 V CB 1.628 33.120 31.823 -0.552 0.000 0.995 192 V HN 0.595 nan 8.190 nan 0.000 0.429 193 K N 4.217 124.502 120.400 -0.191 0.000 2.383 193 K HA 0.634 4.953 4.320 -0.001 0.000 0.286 193 K C 0.232 176.633 176.600 -0.331 0.000 1.051 193 K CA 0.819 56.711 56.287 -0.658 0.000 0.974 193 K CB 0.420 32.432 32.500 -0.813 0.000 0.968 193 K HN 1.243 nan 8.250 nan 0.000 0.475 194 A N 4.499 127.136 122.820 -0.305 0.000 2.287 194 A HA 0.221 4.540 4.320 -0.001 0.000 0.273 194 A C 0.608 178.086 177.584 -0.177 0.000 1.091 194 A CA -0.280 51.647 52.037 -0.182 0.000 0.817 194 A CB 0.345 19.264 19.000 -0.135 0.000 1.069 194 A HN 0.914 nan 8.150 nan 0.000 0.492 195 K N -0.005 120.324 120.400 -0.119 0.000 2.209 195 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 195 K C 0.731 177.271 176.600 -0.101 0.000 1.048 195 K CA 1.644 57.871 56.287 -0.100 0.000 0.940 195 K CB -0.016 32.440 32.500 -0.074 0.000 0.729 195 K HN 0.855 nan 8.250 nan 0.000 0.451 196 D N -0.980 119.359 120.400 -0.102 0.000 2.328 196 D HA -0.003 4.637 4.640 -0.001 0.000 0.226 196 D C 1.075 177.307 176.300 -0.114 0.000 1.066 196 D CA 0.844 54.791 54.000 -0.090 0.000 0.861 196 D CB 0.264 41.023 40.800 -0.069 0.000 0.912 196 D HN 0.270 nan 8.370 nan 0.000 0.521 197 G N 0.256 108.952 108.800 -0.173 0.000 2.199 197 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 197 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 197 G C 0.460 175.188 174.900 -0.288 0.000 0.982 197 G CA 0.516 45.480 45.100 -0.227 0.000 0.632 197 G HN 0.830 nan 8.290 nan 0.000 0.529 198 S N -0.789 114.784 115.700 -0.212 0.000 2.614 198 S HA 0.584 5.054 4.470 -0.001 0.000 0.265 198 S C -0.186 174.260 174.600 -0.257 0.000 1.303 198 S CA -0.328 57.782 58.200 -0.149 0.000 1.000 198 S CB 1.006 64.178 63.200 -0.048 0.000 0.935 198 S HN 0.472 nan 8.310 nan 0.000 0.551 199 W N 0.951 122.228 121.300 -0.039 0.000 2.391 199 W HA 0.549 5.209 4.660 -0.000 0.000 0.311 199 W C -0.695 175.786 176.519 -0.063 0.000 1.087 199 W CA -0.871 56.442 57.345 -0.053 0.000 1.209 199 W CB 0.892 30.323 29.460 -0.048 0.000 1.273 199 W HN 0.455 nan 8.180 nan 0.000 0.482 200 L N 4.382 125.687 121.223 0.137 0.000 2.275 200 L HA 0.279 4.619 4.340 -0.001 0.000 0.288 200 L C 0.282 177.170 176.870 0.030 0.000 1.046 200 L CA -0.837 54.030 54.840 0.045 0.000 0.805 200 L CB 0.469 42.516 42.059 -0.021 0.000 1.193 200 L HN 0.294 nan 8.230 nan 0.000 0.426 201 D N 2.526 122.935 120.400 0.015 0.000 2.424 201 D HA 0.098 4.737 4.640 -0.001 0.000 0.244 201 D C -0.242 176.036 176.300 -0.038 0.000 1.134 201 D CA 0.058 54.049 54.000 -0.014 0.000 0.881 201 D CB 2.201 42.993 40.800 -0.013 0.000 1.191 201 D HN 0.096 nan 8.370 nan 0.000 0.445 202 V N 4.982 124.861 119.914 -0.058 0.000 2.406 202 V HA 0.153 4.272 4.120 -0.001 0.000 0.272 202 V C -1.985 174.097 176.094 -0.020 0.000 1.043 202 V CA -1.529 60.739 62.300 -0.053 0.000 0.915 202 V CB 1.024 32.802 31.823 -0.076 0.000 0.988 202 V HN 0.363 nan 8.190 nan 0.000 0.466 203 P HA 0.151 nan 4.420 nan 0.000 0.266 203 P C 0.044 177.347 177.300 0.005 0.000 1.215 203 P CA 0.299 63.402 63.100 0.005 0.000 0.763 203 P CB 0.467 32.180 31.700 0.023 0.000 0.806 204 S N 1.370 117.058 115.700 -0.020 0.000 2.581 204 S HA 0.140 4.609 4.470 -0.001 0.000 0.245 204 S C -0.091 174.456 174.600 -0.088 0.000 1.115 204 S CA -0.427 57.747 58.200 -0.043 0.000 1.093 204 S CB -0.448 62.717 63.200 -0.059 0.000 0.853 204 S HN 0.460 nan 8.310 nan 0.000 0.479 205 D N 1.201 121.574 120.400 -0.044 0.000 2.419 205 D HA 0.118 4.757 4.640 -0.001 0.000 0.236 205 D C 0.036 176.309 176.300 -0.046 0.000 1.165 205 D CA 0.204 54.182 54.000 -0.037 0.000 0.882 205 D CB 0.226 41.046 40.800 0.034 0.000 1.201 205 D HN 0.145 nan 8.370 nan 0.000 0.443 206 F N 0.839 120.790 119.950 0.002 0.000 2.629 206 F HA 0.243 4.769 4.527 -0.001 0.000 0.377 206 F C 1.966 177.761 175.800 -0.009 0.000 1.101 206 F CA 1.455 59.445 58.000 -0.016 0.000 1.301 206 F CB 0.199 39.177 39.000 -0.037 0.000 1.062 206 F HN 0.572 nan 8.300 nan 0.000 0.583 207 G N 1.929 110.853 108.800 0.207 0.000 2.175 207 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 207 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 207 G C 0.141 175.128 174.900 0.145 0.000 0.982 207 G CA -0.317 44.843 45.100 0.100 0.000 0.641 207 G HN 0.582 nan 8.290 nan 0.000 0.527 208 N N 0.033 118.829 118.700 0.160 0.000 2.524 208 N HA 0.686 5.425 4.740 -0.001 0.000 0.283 208 N C -0.318 175.302 175.510 0.183 0.000 1.142 208 N CA -0.234 52.919 53.050 0.171 0.000 0.984 208 N CB 1.537 40.084 38.487 0.098 0.000 1.155 208 N HN 0.420 nan 8.380 nan 0.000 0.467 209 I N 2.170 122.825 120.570 0.141 0.000 2.498 209 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 209 I C -1.202 174.934 176.117 0.032 0.000 1.032 209 I CA -0.757 60.536 61.300 -0.012 0.000 1.073 209 I CB 1.007 38.823 38.000 -0.306 0.000 1.251 209 I HN 0.252 nan 8.210 nan 0.000 0.426 210 I N 8.356 128.941 120.570 0.024 0.000 2.336 210 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 210 I C -0.290 175.819 176.117 -0.013 0.000 0.991 210 I CA -0.540 60.802 61.300 0.070 0.000 1.227 210 I CB 1.068 39.134 38.000 0.110 0.000 1.366 210 I HN 0.374 nan 8.210 nan 0.000 0.466 211 I N 7.090 127.661 120.570 0.003 0.000 2.509 211 I HA 0.415 4.585 4.170 -0.001 0.000 0.293 211 I C -0.084 175.796 176.117 -0.396 0.000 1.020 211 I CA -0.275 60.952 61.300 -0.121 0.000 1.088 211 I CB 1.790 39.845 38.000 0.092 0.000 1.267 211 I HN 0.611 nan 8.210 nan 0.000 0.430 212 N N 5.902 124.246 118.700 -0.592 0.000 2.264 212 N HA 0.389 5.129 4.740 -0.001 0.000 0.288 212 N C -1.218 173.967 175.510 -0.541 0.000 1.094 212 N CA -0.630 51.862 53.050 -0.930 0.000 0.817 212 N CB 1.866 39.230 38.487 -1.871 0.000 1.604 212 N HN 0.202 nan 8.380 nan 0.000 0.473 213 I N 1.003 121.314 120.570 -0.432 0.000 2.692 213 I HA 0.241 4.410 4.170 -0.001 0.000 0.284 213 I C 1.412 177.414 176.117 -0.191 0.000 1.159 213 I CA 0.165 61.315 61.300 -0.251 0.000 1.423 213 I CB 0.149 38.071 38.000 -0.131 0.000 1.380 213 I HN 0.735 nan 8.210 nan 0.000 0.580 214 G N 4.302 113.018 108.800 -0.141 0.000 2.597 214 G HA2 0.432 4.392 3.960 -0.001 0.000 0.317 214 G HA3 0.432 4.392 3.960 -0.001 0.000 0.317 214 G C -0.432 174.429 174.900 -0.065 0.000 1.230 214 G CA -0.519 44.533 45.100 -0.079 0.000 0.996 214 G HN 0.508 nan 8.290 nan 0.000 0.490 218 Q N 0.306 120.134 119.800 0.048 0.000 2.050 218 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 218 Q C 1.724 177.792 176.000 0.113 0.000 0.980 218 Q CA 2.433 58.301 55.803 0.109 0.000 0.840 218 Q CB 0.127 28.908 28.738 0.072 0.000 0.898 218 Q HN 0.527 nan 8.270 nan 0.000 0.424 219 E N 0.303 120.527 120.200 0.039 0.000 2.038 219 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 219 E C 1.710 178.386 176.600 0.127 0.000 1.000 219 E CA 1.772 58.217 56.400 0.074 0.000 0.803 219 E CB -0.458 29.219 29.700 -0.038 0.000 0.750 219 E HN 0.449 nan 8.360 nan 0.000 0.448 220 A N 0.009 122.899 122.820 0.117 0.000 2.024 220 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 220 A C 2.201 180.001 177.584 0.360 0.000 1.164 220 A CA 2.043 54.209 52.037 0.216 0.000 0.643 220 A CB -0.649 18.451 19.000 0.166 0.000 0.806 220 A HN 0.382 nan 8.150 nan 0.000 0.451 221 S N -1.908 114.012 115.700 0.366 0.000 2.572 221 S HA 0.265 4.735 4.470 -0.001 0.000 0.228 221 S C 0.280 175.003 174.600 0.205 0.000 0.963 221 S CA 0.710 59.142 58.200 0.386 0.000 0.939 221 S CB -0.108 63.467 63.200 0.625 0.000 0.804 221 S HN 0.487 nan 8.310 nan 0.000 0.480 222 D N 0.792 121.290 120.400 0.162 0.000 2.772 222 D HA -0.141 4.499 4.640 -0.001 0.000 0.233 222 D C 1.069 177.438 176.300 0.115 0.000 1.143 222 D CA 1.488 55.557 54.000 0.114 0.000 0.700 222 D CB -1.542 39.296 40.800 0.064 0.000 1.076 222 D HN 1.032 nan 8.370 nan 0.000 0.430 223 G N -1.126 107.754 108.800 0.133 0.000 2.225 223 G HA2 -0.472 3.488 3.960 -0.001 0.000 0.254 223 G HA3 -0.472 3.488 3.960 -0.001 0.000 0.254 223 G C 0.777 175.722 174.900 0.075 0.000 0.988 223 G CA 0.744 45.903 45.100 0.099 0.000 0.625 223 G HN 0.568 nan 8.290 nan 0.000 0.527 224 Y N 0.566 120.835 120.300 -0.052 0.000 2.181 224 Y HA 0.329 4.879 4.550 -0.001 0.000 0.288 224 Y C 0.969 176.669 175.900 -0.333 0.000 1.146 224 Y CA 1.570 59.539 58.100 -0.218 0.000 1.164 224 Y CB -0.061 38.207 38.460 -0.320 0.000 0.982 224 Y HN 0.185 nan 8.280 nan 0.000 0.515 225 F N 3.152 123.173 119.950 0.119 0.000 2.385 225 F HA 0.375 4.902 4.527 -0.000 0.000 0.360 225 F C -2.215 173.579 175.800 -0.009 0.000 1.122 225 F CA -3.221 54.784 58.000 0.007 0.000 1.090 225 F CB 0.693 39.741 39.000 0.080 0.000 1.150 225 F HN -0.093 nan 8.300 nan 0.000 0.472 226 P HA 0.096 nan 4.420 nan 0.000 0.290 226 P C -0.556 176.782 177.300 0.064 0.000 1.276 226 P CA -0.468 62.671 63.100 0.066 0.000 0.808 226 P CB 1.795 33.508 31.700 0.021 0.000 0.966 227 S N 2.162 117.897 115.700 0.058 0.000 2.416 227 S HA 0.289 4.758 4.470 -0.001 0.000 0.287 227 S C -0.093 174.563 174.600 0.094 0.000 1.139 227 S CA -0.053 58.178 58.200 0.052 0.000 1.058 227 S CB -0.726 62.504 63.200 0.050 0.000 0.967 227 S HN 0.362 nan 8.310 nan 0.000 0.495 228 T N 3.994 118.640 114.554 0.152 0.000 2.867 228 T HA 0.329 4.679 4.350 -0.001 0.000 0.282 228 T C 0.065 174.942 174.700 0.295 0.000 1.000 228 T CA -0.388 61.832 62.100 0.199 0.000 1.042 228 T CB 1.453 70.474 68.868 0.255 0.000 0.973 228 T HN 0.599 nan 8.240 nan 0.000 0.465 229 S N 2.988 118.785 115.700 0.162 0.000 2.549 229 S HA 0.213 4.683 4.470 -0.001 0.000 0.283 229 S C -0.441 174.340 174.600 0.301 0.000 1.320 229 S CA -0.507 57.784 58.200 0.152 0.000 1.058 229 S CB -0.144 63.096 63.200 0.067 0.000 0.882 229 S HN 0.833 nan 8.310 nan 0.000 0.498 230 H N 2.290 121.447 119.070 0.145 0.000 2.980 230 H HA 0.737 5.292 4.556 -0.001 0.000 0.367 230 H C -0.588 174.816 175.328 0.126 0.000 1.206 230 H CA -1.218 54.938 56.048 0.180 0.000 1.126 230 H CB 1.185 30.998 29.762 0.084 0.000 1.838 230 H HN 0.828 nan 8.280 nan 0.000 0.552 231 R N 0.228 120.790 120.500 0.102 0.000 2.752 231 R HA 0.679 5.018 4.340 -0.001 0.000 0.271 231 R C -2.010 174.247 176.300 -0.072 0.000 1.026 231 R CA -1.079 54.994 56.100 -0.045 0.000 0.901 231 R CB 1.616 31.709 30.300 -0.346 0.000 1.243 231 R HN 0.274 nan 8.270 nan 0.000 0.463 232 V N 2.772 122.635 119.914 -0.085 0.000 2.407 232 V HA 0.391 4.511 4.120 -0.001 0.000 0.291 232 V C 0.378 176.363 176.094 -0.182 0.000 1.018 232 V CA -0.737 61.495 62.300 -0.114 0.000 0.842 232 V CB 1.202 32.980 31.823 -0.074 0.000 0.996 232 V HN 0.701 nan 8.190 nan 0.000 0.426 233 I N 1.596 122.044 120.570 -0.203 0.000 2.918 233 I HA 0.652 4.822 4.170 -0.001 0.000 0.316 233 I C -0.128 175.891 176.117 -0.164 0.000 1.001 233 I CA -0.622 60.559 61.300 -0.198 0.000 1.142 233 I CB 1.294 39.162 38.000 -0.219 0.000 1.356 233 I HN 0.361 nan 8.210 nan 0.000 0.524 234 N N 3.530 122.143 118.700 -0.144 0.000 2.699 234 N HA 0.433 5.173 4.740 -0.001 0.000 0.232 234 N C -2.408 173.045 175.510 -0.095 0.000 1.027 234 N CA -1.236 51.742 53.050 -0.121 0.000 0.920 234 N CB 0.535 38.953 38.487 -0.114 0.000 1.148 234 N HN 0.493 nan 8.380 nan 0.000 0.509 235 P HA 0.013 nan 4.420 nan 0.000 0.274 235 P C 0.118 177.387 177.300 -0.052 0.000 1.260 235 P CA -0.328 62.732 63.100 -0.068 0.000 0.793 235 P CB 0.874 32.537 31.700 -0.060 0.000 1.048 236 E N 0.375 120.551 120.200 -0.041 0.000 2.652 236 E HA 0.086 4.436 4.350 -0.001 0.000 0.255 236 E C 0.492 177.076 176.600 -0.026 0.000 0.952 236 E CA 0.617 56.998 56.400 -0.030 0.000 0.947 236 E CB -0.840 28.846 29.700 -0.023 0.000 0.912 236 E HN 0.761 nan 8.360 nan 0.000 0.489 237 G N 3.945 112.731 108.800 -0.023 0.000 2.333 237 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.296 237 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.296 237 G C -0.018 174.869 174.900 -0.020 0.000 1.059 237 G CA 0.404 45.494 45.100 -0.017 0.000 1.050 237 G HN 0.559 nan 8.290 nan 0.000 0.508 238 T N 0.686 115.223 114.554 -0.029 0.000 2.767 238 T HA 0.376 4.726 4.350 -0.001 0.000 0.288 238 T C 0.156 174.842 174.700 -0.022 0.000 0.963 238 T CA -0.144 61.936 62.100 -0.033 0.000 1.019 238 T CB 1.309 70.144 68.868 -0.055 0.000 0.923 238 T HN 0.371 nan 8.240 nan 0.000 0.468 239 D N 2.990 123.384 120.400 -0.010 0.000 2.342 239 D HA 0.042 4.682 4.640 -0.001 0.000 0.260 239 D C 1.348 177.648 176.300 -0.000 0.000 1.278 239 D CA -0.287 53.713 54.000 0.001 0.000 0.910 239 D CB 0.770 41.578 40.800 0.014 0.000 1.079 239 D HN 0.573 nan 8.370 nan 0.000 0.496 240 K N 1.161 121.559 120.400 -0.003 0.000 2.280 240 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 240 K C 1.297 177.903 176.600 0.011 0.000 1.047 240 K CA 1.244 57.529 56.287 -0.004 0.000 0.942 240 K CB -0.376 32.120 32.500 -0.006 0.000 0.739 240 K HN 0.365 nan 8.250 nan 0.000 0.457 241 T N -1.437 113.129 114.554 0.020 0.000 3.107 241 T HA 0.135 4.484 4.350 -0.001 0.000 0.249 241 T C 0.270 174.999 174.700 0.049 0.000 1.096 241 T CA -0.488 61.631 62.100 0.032 0.000 1.012 241 T CB 0.086 68.972 68.868 0.031 0.000 0.977 241 T HN -0.041 nan 8.240 nan 0.000 0.527 242 K N 1.765 122.195 120.400 0.050 0.000 2.123 242 K HA 0.572 4.891 4.320 -0.001 0.000 0.259 242 K C -0.077 176.578 176.600 0.092 0.000 0.960 242 K CA -0.490 55.842 56.287 0.075 0.000 0.872 242 K CB 1.852 34.395 32.500 0.071 0.000 1.079 242 K HN 0.066 nan 8.250 nan 0.000 0.440 243 S N 1.172 116.959 115.700 0.146 0.000 2.603 243 S HA 0.252 4.722 4.470 -0.001 0.000 0.268 243 S C 0.144 174.858 174.600 0.190 0.000 1.317 243 S CA -0.397 57.928 58.200 0.210 0.000 1.012 243 S CB 0.736 64.166 63.200 0.384 0.000 0.926 243 S HN 0.402 nan 8.310 nan 0.000 0.539 244 R N 1.893 122.515 120.500 0.204 0.000 2.561 244 R HA 0.525 4.864 4.340 -0.001 0.000 0.297 244 R C -1.501 174.936 176.300 0.229 0.000 0.969 244 R CA -0.502 55.713 56.100 0.192 0.000 0.879 244 R CB 0.621 30.989 30.300 0.115 0.000 1.178 244 R HN 0.481 nan 8.270 nan 0.000 0.445 245 I N 3.139 123.758 120.570 0.082 0.000 2.474 245 I HA 0.349 4.519 4.170 -0.001 0.000 0.294 245 I C -0.235 175.725 176.117 -0.261 0.000 1.005 245 I CA -0.382 60.853 61.300 -0.108 0.000 1.113 245 I CB 1.896 39.686 38.000 -0.350 0.000 1.289 245 I HN 0.774 nan 8.210 nan 0.000 0.436 246 S N 6.240 121.842 115.700 -0.163 0.000 2.595 246 S HA 0.721 5.191 4.470 -0.001 0.000 0.281 246 S C -0.730 173.791 174.600 -0.131 0.000 1.117 246 S CA -0.812 57.314 58.200 -0.122 0.000 0.873 246 S CB 2.284 65.503 63.200 0.031 0.000 1.108 246 S HN 0.463 nan 8.310 nan 0.000 0.477 247 L N 1.338 122.500 121.223 -0.102 0.000 2.892 247 L HA 0.397 4.737 4.340 -0.001 0.000 0.251 247 L C -2.555 174.277 176.870 -0.062 0.000 1.339 247 L CA -1.727 53.041 54.840 -0.121 0.000 0.900 247 L CB 0.758 42.687 42.059 -0.217 0.000 1.246 247 L HN 0.437 nan 8.230 nan 0.000 0.524 248 P HA 0.059 nan 4.420 nan 0.000 0.271 248 P C -0.637 176.510 177.300 -0.256 0.000 1.226 248 P CA -0.221 62.742 63.100 -0.227 0.000 0.765 248 P CB 1.766 33.302 31.700 -0.274 0.000 0.835 249 L N 5.337 126.365 121.223 -0.325 0.000 2.265 249 L HA 0.435 4.775 4.340 -0.001 0.000 0.289 249 L C -0.978 175.663 176.870 -0.382 0.000 1.033 249 L CA -0.464 54.229 54.840 -0.245 0.000 0.814 249 L CB -0.137 41.793 42.059 -0.214 0.000 1.203 249 L HN 0.111 nan 8.230 nan 0.000 0.423 250 F N 6.182 126.080 119.950 -0.086 0.000 2.335 250 F HA 0.343 4.869 4.527 -0.001 0.000 0.365 250 F C -0.221 175.557 175.800 -0.037 0.000 1.122 250 F CA -0.786 57.169 58.000 -0.075 0.000 1.151 250 F CB 0.624 39.624 39.000 0.001 0.000 1.282 250 F HN 0.134 nan 8.300 nan 0.000 0.513 251 L N 4.619 125.819 121.223 -0.038 0.000 2.313 251 L HA 0.209 4.549 4.340 -0.001 0.000 0.282 251 L C -0.212 176.602 176.870 -0.093 0.000 1.092 251 L CA -0.023 54.780 54.840 -0.061 0.000 0.831 251 L CB -0.295 41.672 42.059 -0.153 0.000 1.159 251 L HN 0.562 nan 8.230 nan 0.000 0.442 252 H N 4.018 123.078 119.070 -0.017 0.000 2.489 252 H HA 0.446 5.002 4.556 -0.001 0.000 0.343 252 H C -2.043 173.240 175.328 -0.076 0.000 1.086 252 H CA -1.362 54.680 56.048 -0.010 0.000 1.198 252 H CB 1.754 31.547 29.762 0.052 0.000 1.490 252 H HN 0.412 nan 8.280 nan 0.000 0.504 253 P HA 0.007 nan 4.420 nan 0.000 0.272 253 P C -0.315 176.962 177.300 -0.039 0.000 1.230 253 P CA -0.226 62.823 63.100 -0.086 0.000 0.788 253 P CB 0.808 32.483 31.700 -0.043 0.000 0.949 254 H N 1.519 120.648 119.070 0.098 0.000 3.038 254 H HA -0.020 4.536 4.556 -0.001 0.000 0.338 254 H C -1.385 174.001 175.328 0.096 0.000 1.041 254 H CA -0.700 55.408 56.048 0.101 0.000 1.394 254 H CB -0.624 29.183 29.762 0.075 0.000 1.357 254 H HN 0.322 nan 8.280 nan 0.000 0.600 255 P HA -0.152 nan 4.420 nan 0.000 0.218 255 P C 1.389 178.774 177.300 0.141 0.000 1.148 255 P CA 1.915 65.111 63.100 0.159 0.000 0.822 255 P CB 0.211 31.990 31.700 0.133 0.000 0.784 256 S N -2.225 113.559 115.700 0.140 0.000 2.558 256 S HA 0.041 4.510 4.470 -0.001 0.000 0.217 256 S C 0.787 175.455 174.600 0.113 0.000 0.975 256 S CA -0.207 58.056 58.200 0.105 0.000 0.912 256 S CB -1.120 62.120 63.200 0.067 0.000 0.776 256 S HN -0.158 nan 8.310 nan 0.000 0.526 257 V N 3.011 123.010 119.914 0.142 0.000 2.557 257 V HA 0.043 4.162 4.120 -0.001 0.000 0.301 257 V C 0.395 176.554 176.094 0.108 0.000 1.026 257 V CA -0.014 62.359 62.300 0.123 0.000 1.137 257 V CB 0.584 32.476 31.823 0.114 0.000 0.917 257 V HN 0.371 nan 8.190 nan 0.000 0.484 258 V N 7.600 127.574 119.914 0.100 0.000 2.427 258 V HA 0.123 4.243 4.120 -0.001 0.000 0.268 258 V C 1.005 177.166 176.094 0.112 0.000 1.046 258 V CA 0.086 62.450 62.300 0.106 0.000 0.970 258 V CB 0.951 32.828 31.823 0.090 0.000 1.001 258 V HN 0.734 nan 8.190 nan 0.000 0.476 259 L N 3.761 125.060 121.223 0.127 0.000 2.202 259 L HA 0.154 4.494 4.340 -0.001 0.000 0.205 259 L C 1.069 178.028 176.870 0.149 0.000 1.083 259 L CA 0.887 55.801 54.840 0.123 0.000 0.790 259 L CB 0.167 42.282 42.059 0.093 0.000 0.942 259 L HN 0.865 nan 8.230 nan 0.000 0.452 260 S N -2.640 113.151 115.700 0.151 0.000 2.703 260 S HA 0.175 4.645 4.470 -0.001 0.000 0.273 260 S C 0.208 174.854 174.600 0.076 0.000 1.178 260 S CA -0.785 57.488 58.200 0.122 0.000 0.838 260 S CB 1.050 64.341 63.200 0.151 0.000 1.178 260 S HN 0.070 nan 8.310 nan 0.000 0.494 261 E N 0.336 120.560 120.200 0.040 0.000 2.265 261 E HA -0.055 4.294 4.350 -0.001 0.000 0.196 261 E C 1.826 178.398 176.600 -0.048 0.000 0.996 261 E CA 1.044 57.446 56.400 0.002 0.000 0.832 261 E CB -0.158 29.538 29.700 -0.007 0.000 0.756 261 E HN 0.433 nan 8.360 nan 0.000 0.491 262 R N -0.931 119.505 120.500 -0.106 0.000 2.175 262 R HA 0.119 4.459 4.340 -0.001 0.000 0.202 262 R C -0.129 175.890 176.300 -0.468 0.000 1.018 262 R CA 0.438 56.321 56.100 -0.362 0.000 1.029 262 R CB 0.535 30.475 30.300 -0.600 0.000 0.959 262 R HN 0.059 nan 8.270 nan 0.000 0.480 263 Y N -0.197 120.169 120.300 0.111 0.000 2.492 263 Y HA 0.221 4.771 4.550 -0.001 0.000 0.346 263 Y C 0.283 176.252 175.900 0.116 0.000 0.997 263 Y CA -1.429 56.754 58.100 0.138 0.000 1.025 263 Y CB 1.719 40.323 38.460 0.241 0.000 1.263 263 Y HN -0.114 nan 8.280 nan 0.000 0.454 264 T N -1.800 112.928 114.554 0.290 0.000 2.902 264 T HA 0.577 4.926 4.350 -0.001 0.000 0.280 264 T C 1.278 176.112 174.700 0.224 0.000 0.992 264 T CA -0.138 62.088 62.100 0.211 0.000 1.015 264 T CB 1.566 70.527 68.868 0.155 0.000 1.044 264 T HN 0.817 nan 8.240 nan 0.000 0.520 265 A N 0.777 123.691 122.820 0.155 0.000 1.917 265 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 265 A C 2.009 179.697 177.584 0.173 0.000 1.182 265 A CA 2.373 54.492 52.037 0.136 0.000 0.633 265 A CB -1.400 17.665 19.000 0.107 0.000 0.819 265 A HN 1.019 nan 8.150 nan 0.000 0.448 266 D N -0.450 120.043 120.400 0.155 0.000 2.117 266 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 266 D C 2.335 178.720 176.300 0.141 0.000 0.982 266 D CA 2.018 56.100 54.000 0.136 0.000 0.828 266 D CB -0.061 40.807 40.800 0.113 0.000 0.967 266 D HN 0.507 nan 8.370 nan 0.000 0.464 267 S N -1.418 114.389 115.700 0.178 0.000 2.414 267 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 267 S C 2.163 176.879 174.600 0.193 0.000 1.022 267 S CA 0.375 58.694 58.200 0.198 0.000 0.958 267 S CB -0.956 62.391 63.200 0.246 0.000 0.797 267 S HN 0.415 nan 8.310 nan 0.000 0.493 268 Y N 1.900 122.215 120.300 0.026 0.000 2.081 268 Y HA -0.003 4.546 4.550 -0.001 0.000 0.280 268 Y C 1.323 177.140 175.900 -0.138 0.000 1.163 268 Y CA 1.228 59.163 58.100 -0.275 0.000 1.135 268 Y CB -0.609 37.682 38.460 -0.283 0.000 0.970 268 Y HN 0.353 nan 8.280 nan 0.000 0.498 272 R N 1.259 121.625 120.500 -0.223 0.000 2.091 272 R HA 0.081 4.421 4.340 -0.001 0.000 0.238 272 R C 2.055 178.306 176.300 -0.082 0.000 1.136 272 R CA 2.041 58.036 56.100 -0.174 0.000 0.959 272 R CB -0.707 29.491 30.300 -0.171 0.000 0.856 272 R HN 0.354 nan 8.270 nan 0.000 0.437 273 L N 0.176 121.367 121.223 -0.053 0.000 2.083 273 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 273 L C 2.453 179.310 176.870 -0.022 0.000 1.083 273 L CA 1.188 56.012 54.840 -0.027 0.000 0.752 273 L CB -0.473 41.580 42.059 -0.010 0.000 0.899 273 L HN 0.154 nan 8.230 nan 0.000 0.433 274 R N 0.474 120.960 120.500 -0.023 0.000 2.092 274 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 274 R C 2.005 178.295 176.300 -0.018 0.000 1.119 274 R CA 1.174 57.266 56.100 -0.013 0.000 0.970 274 R CB -0.547 29.750 30.300 -0.005 0.000 0.864 274 R HN 0.514 nan 8.270 nan 0.000 0.440 275 E N 0.717 120.898 120.200 -0.032 0.000 2.106 275 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 275 E C 1.876 178.462 176.600 -0.023 0.000 0.984 275 E CA 0.672 57.054 56.400 -0.030 0.000 0.806 275 E CB -0.056 29.614 29.700 -0.049 0.000 0.750 275 E HN 0.220 nan 8.360 nan 0.000 0.458 276 L N -0.304 120.903 121.223 -0.026 0.000 2.552 276 L HA 0.063 4.402 4.340 -0.001 0.000 0.227 276 L C 1.335 178.197 176.870 -0.012 0.000 1.146 276 L CA 0.418 55.246 54.840 -0.019 0.000 0.858 276 L CB -0.228 41.818 42.059 -0.023 0.000 0.969 276 L HN 0.323 nan 8.230 nan 0.000 0.451 277 G N 0.263 109.057 108.800 -0.010 0.000 2.153 277 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.252 277 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.252 277 G C 0.248 175.147 174.900 -0.002 0.000 0.994 277 G CA 0.122 45.219 45.100 -0.004 0.000 0.698 277 G HN 0.128 nan 8.290 nan 0.000 0.521 278 V N 2.102 122.014 119.914 -0.003 0.000 2.479 278 V HA 0.286 4.406 4.120 -0.001 0.000 0.281 278 V C 1.660 177.759 176.094 0.007 0.000 1.031 278 V CA -0.177 62.123 62.300 0.001 0.000 1.038 278 V CB 0.837 32.658 31.823 -0.002 0.000 0.981 278 V HN 0.370 nan 8.190 nan 0.000 0.478 279 L N 0.000 121.230 121.223 0.011 0.000 2.949 279 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 279 L CA 0.000 54.849 54.840 0.014 0.000 0.813 279 L CB 0.000 42.069 42.059 0.016 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502