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 1rgy_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKTEQQIADI VNRTITPLMQ EQAIPGMAVA IIYEGKPYYF TWGKADIANN DATA SEQUENCE HPVTQQTLFE LGSVSKTFNG VLGGDAIARG EIKLSDPVTK YWPELTGKQW DATA SEQUENCE RGISLLHLAT YTAGGLPLQI PDDITDKAAL LRFYQNWQPQ WTPGAKRLYA DATA SEQUENCE NSSIGLFGAL AVKPSGMSYE EAMTRRVLQP LKLAHTWITV PQSEQKNYAW DATA SEQUENCE GYREGKPVHV SPGQLDAEAY GVKSSVIDMA RWVQANMDAS HVQEKTLQQG DATA SEQUENCE IELAQSRYWR IGDMYQGLGW EMLNWPLKAD SIINGSDSKV ALAALPAVEV DATA SEQUENCE NPPVPAVKAS WVHKTGSTGG FGSYVAFVPE KNLGIVMLAN KSYPNPVRVE DATA SEQUENCE AAWRILEKLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.663 177.584 0.131 0.000 1.274 2 A CA 0.000 52.135 52.037 0.162 0.000 0.836 2 A CB 0.000 19.066 19.000 0.111 0.000 0.831 3 K N 1.787 122.269 120.400 0.136 0.000 2.295 3 K HA 0.456 4.777 4.320 0.001 0.000 0.270 3 K C 0.896 177.452 176.600 -0.072 0.000 1.011 3 K CA 0.323 56.549 56.287 -0.102 0.000 0.953 3 K CB 0.790 33.005 32.500 -0.476 0.000 0.956 3 K HN 0.925 nan 8.250 nan 0.000 0.477 4 T N -2.191 112.315 114.554 -0.080 0.000 2.902 4 T HA 0.121 4.471 4.350 0.001 0.000 0.280 4 T C 1.221 175.869 174.700 -0.086 0.000 0.992 4 T CA -0.799 61.284 62.100 -0.029 0.000 1.015 4 T CB 1.510 70.377 68.868 -0.002 0.000 1.044 4 T HN 0.528 nan 8.240 nan 0.000 0.520 5 E N 0.076 120.284 120.200 0.013 0.000 2.118 5 E HA -0.216 4.135 4.350 0.001 0.000 0.195 5 E C 1.798 178.428 176.600 0.049 0.000 0.992 5 E CA 1.406 57.833 56.400 0.044 0.000 0.804 5 E CB -0.077 29.746 29.700 0.206 0.000 0.741 5 E HN 0.608 nan 8.360 nan 0.000 0.458 6 Q N 0.127 119.951 119.800 0.040 0.000 2.172 6 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 6 Q C 2.157 178.156 176.000 -0.002 0.000 0.964 6 Q CA 0.964 56.794 55.803 0.044 0.000 0.855 6 Q CB -0.114 28.646 28.738 0.035 0.000 0.918 6 Q HN 0.489 nan 8.270 nan 0.000 0.444 7 Q N -0.124 119.644 119.800 -0.052 0.000 2.123 7 Q HA -0.034 4.306 4.340 0.001 0.000 0.199 7 Q C 2.164 178.077 176.000 -0.144 0.000 0.966 7 Q CA 0.757 56.505 55.803 -0.092 0.000 0.845 7 Q CB 0.047 28.718 28.738 -0.111 0.000 0.907 7 Q HN 0.361 nan 8.270 nan 0.000 0.439 8 I N 0.619 121.069 120.570 -0.200 0.000 2.202 8 I HA -0.260 3.911 4.170 0.001 0.000 0.242 8 I C 2.457 178.457 176.117 -0.195 0.000 1.091 8 I CA 0.855 62.002 61.300 -0.255 0.000 1.368 8 I CB -0.449 37.332 38.000 -0.366 0.000 1.058 8 I HN 0.147 nan 8.210 nan 0.000 0.410 9 A N 0.719 123.511 122.820 -0.046 0.000 1.892 9 A HA -0.350 3.970 4.320 0.001 0.000 0.218 9 A C 1.994 179.494 177.584 -0.139 0.000 1.188 9 A CA 2.585 54.562 52.037 -0.101 0.000 0.631 9 A CB -0.894 18.253 19.000 0.246 0.000 0.822 9 A HN 0.498 nan 8.150 nan 0.000 0.447 10 D N -0.567 119.793 120.400 -0.066 0.000 2.117 10 D HA -0.152 4.488 4.640 0.001 0.000 0.197 10 D C 1.735 177.989 176.300 -0.076 0.000 0.987 10 D CA 1.383 55.354 54.000 -0.048 0.000 0.829 10 D CB -0.113 40.666 40.800 -0.035 0.000 0.961 10 D HN 0.292 nan 8.370 nan 0.000 0.460 11 I N 0.339 120.840 120.570 -0.115 0.000 2.179 11 I HA -0.193 3.977 4.170 0.001 0.000 0.242 11 I C 2.503 178.550 176.117 -0.118 0.000 1.088 11 I CA 0.672 61.904 61.300 -0.112 0.000 1.357 11 I CB -1.115 36.803 38.000 -0.137 0.000 1.051 11 I HN 0.070 nan 8.210 nan 0.000 0.409 12 V N 1.568 121.365 119.914 -0.195 0.000 2.295 12 V HA -0.264 3.857 4.120 0.001 0.000 0.246 12 V C 2.279 178.325 176.094 -0.081 0.000 1.049 12 V CA 1.778 63.966 62.300 -0.186 0.000 1.024 12 V CB -0.839 30.700 31.823 -0.474 0.000 0.648 12 V HN 0.415 nan 8.190 nan 0.000 0.447 13 N N 0.341 119.027 118.700 -0.022 0.000 2.149 13 N HA -0.161 4.580 4.740 0.001 0.000 0.188 13 N C 1.922 177.413 175.510 -0.032 0.000 1.019 13 N CA 1.295 54.389 53.050 0.074 0.000 0.857 13 N CB -0.400 38.181 38.487 0.156 0.000 0.997 13 N HN 0.488 nan 8.380 nan 0.000 0.426 14 R N -0.156 120.321 120.500 -0.038 0.000 2.159 14 R HA -0.024 4.317 4.340 0.001 0.000 0.237 14 R C 1.610 177.876 176.300 -0.058 0.000 1.131 14 R CA 1.271 57.347 56.100 -0.041 0.000 0.982 14 R CB -0.163 30.117 30.300 -0.033 0.000 0.868 14 R HN 0.230 nan 8.270 nan 0.000 0.453 15 T N 0.490 114.999 114.554 -0.074 0.000 3.021 15 T HA 0.106 4.457 4.350 0.001 0.000 0.245 15 T C 1.754 176.369 174.700 -0.141 0.000 1.028 15 T CA 0.259 62.315 62.100 -0.072 0.000 1.139 15 T CB 0.208 69.057 68.868 -0.031 0.000 0.884 15 T HN -0.010 nan 8.240 nan 0.000 0.457 16 I N 2.009 122.433 120.570 -0.245 0.000 2.315 16 I HA -0.086 4.084 4.170 0.001 0.000 0.248 16 I C 2.547 178.369 176.117 -0.491 0.000 1.117 16 I CA 1.356 62.375 61.300 -0.469 0.000 1.404 16 I CB -1.697 35.732 38.000 -0.952 0.000 1.071 16 I HN 0.241 nan 8.210 nan 0.000 0.419 17 T N 2.788 117.114 114.554 -0.380 0.000 2.622 17 T HA -0.082 4.269 4.350 0.001 0.000 0.266 17 T C -0.231 174.358 174.700 -0.186 0.000 1.047 17 T CA 1.886 63.826 62.100 -0.266 0.000 1.159 17 T CB -1.358 67.439 68.868 -0.119 0.000 0.863 17 T HN 0.296 nan 8.240 nan 0.000 0.422 18 P HA 0.005 nan 4.420 nan 0.000 0.219 18 P C 1.768 178.995 177.300 -0.122 0.000 1.150 18 P CA 0.724 63.763 63.100 -0.102 0.000 0.814 18 P CB -0.166 31.492 31.700 -0.068 0.000 0.787 19 L N -0.485 120.644 121.223 -0.157 0.000 2.017 19 L HA -0.112 4.228 4.340 0.001 0.000 0.208 19 L C 2.660 179.391 176.870 -0.231 0.000 1.073 19 L CA 2.005 56.739 54.840 -0.177 0.000 0.745 19 L CB -1.288 40.657 42.059 -0.190 0.000 0.894 19 L HN -0.198 nan 8.230 nan 0.000 0.432 20 M N -1.138 118.308 119.600 -0.256 0.000 2.159 20 M HA -0.244 4.237 4.480 0.001 0.000 0.263 20 M C 2.372 178.579 176.300 -0.156 0.000 1.063 20 M CA 2.103 57.267 55.300 -0.227 0.000 1.110 20 M CB -0.398 32.068 32.600 -0.223 0.000 1.374 20 M HN 0.480 nan 8.290 nan 0.000 0.411 21 Q N 0.811 120.533 119.800 -0.129 0.000 2.046 21 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 21 Q C 1.662 177.615 176.000 -0.079 0.000 0.975 21 Q CA 1.640 57.391 55.803 -0.088 0.000 0.836 21 Q CB 0.059 28.755 28.738 -0.070 0.000 0.896 21 Q HN 0.528 nan 8.270 nan 0.000 0.428 22 E N -0.232 119.919 120.200 -0.082 0.000 2.110 22 E HA -0.172 4.178 4.350 0.001 0.000 0.193 22 E C 1.922 178.484 176.600 -0.063 0.000 0.988 22 E CA 0.882 57.245 56.400 -0.061 0.000 0.804 22 E CB 0.128 29.798 29.700 -0.052 0.000 0.745 22 E HN 0.376 nan 8.360 nan 0.000 0.458 23 Q N -0.727 119.010 119.800 -0.105 0.000 2.360 23 Q HA 0.189 4.530 4.340 0.001 0.000 0.202 23 Q C 0.450 176.397 176.000 -0.088 0.000 0.915 23 Q CA 0.496 56.236 55.803 -0.104 0.000 0.943 23 Q CB 1.014 29.609 28.738 -0.238 0.000 1.064 23 Q HN 0.270 nan 8.270 nan 0.000 0.511 24 A N 1.172 123.939 122.820 -0.088 0.000 2.739 24 A HA -0.204 4.117 4.320 0.001 0.000 0.296 24 A C 0.048 177.586 177.584 -0.075 0.000 1.488 24 A CA 0.331 52.325 52.037 -0.071 0.000 0.746 24 A CB -2.386 16.587 19.000 -0.045 0.000 1.047 24 A HN 0.376 nan 8.150 nan 0.000 0.477 25 I N -0.300 120.207 120.570 -0.105 0.000 2.337 25 I HA 0.194 4.364 4.170 0.001 0.000 0.291 25 I C -0.881 175.212 176.117 -0.041 0.000 1.046 25 I CA -2.119 59.137 61.300 -0.074 0.000 1.324 25 I CB 1.238 39.151 38.000 -0.145 0.000 1.409 25 I HN 0.095 nan 8.210 nan 0.000 0.494 26 P HA -0.050 nan 4.420 nan 0.000 0.216 26 P C 0.398 177.736 177.300 0.063 0.000 1.153 26 P CA 0.582 63.642 63.100 -0.068 0.000 0.848 26 P CB 0.280 31.829 31.700 -0.252 0.000 0.787 27 G N -1.726 107.179 108.800 0.174 0.000 2.696 27 G HA2 0.711 4.671 3.960 0.001 0.000 0.295 27 G HA3 0.711 4.671 3.960 0.001 0.000 0.295 27 G C -1.522 173.647 174.900 0.449 0.000 1.398 27 G CA -0.415 44.872 45.100 0.312 0.000 0.920 27 G HN -0.155 nan 8.290 nan 0.000 0.492 28 M N 0.069 119.980 119.600 0.519 0.000 2.569 28 M HA 0.687 5.167 4.480 0.001 0.000 0.279 28 M C -0.853 175.812 176.300 0.609 0.000 1.253 28 M CA -0.873 54.724 55.300 0.495 0.000 0.867 28 M CB 2.822 35.610 32.600 0.314 0.000 1.727 28 M HN 0.804 nan 8.290 nan 0.000 0.467 29 A N 1.762 124.782 122.820 0.333 0.000 2.398 29 A HA 0.850 5.170 4.320 0.001 0.000 0.301 29 A C -1.504 176.273 177.584 0.322 0.000 1.041 29 A CA -0.614 51.613 52.037 0.316 0.000 0.711 29 A CB 1.563 20.674 19.000 0.185 0.000 1.240 29 A HN 0.545 nan 8.150 nan 0.000 0.420 30 V N 1.230 121.432 119.914 0.481 0.000 2.656 30 V HA 0.796 4.917 4.120 0.001 0.000 0.307 30 V C 0.193 176.578 176.094 0.485 0.000 1.051 30 V CA -0.224 62.370 62.300 0.490 0.000 0.893 30 V CB 1.833 34.044 31.823 0.648 0.000 0.999 30 V HN 1.401 nan 8.190 nan 0.000 0.426 31 A N 5.678 128.736 122.820 0.396 0.000 2.342 31 A HA 0.910 5.231 4.320 0.001 0.000 0.323 31 A C -1.048 176.733 177.584 0.329 0.000 1.125 31 A CA -0.525 51.741 52.037 0.382 0.000 0.785 31 A CB 1.022 20.235 19.000 0.355 0.000 1.221 31 A HN 0.590 nan 8.150 nan 0.000 0.463 32 I N 3.364 124.133 120.570 0.331 0.000 2.436 32 I HA 0.334 4.504 4.170 0.001 0.000 0.289 32 I C -0.835 175.445 176.117 0.271 0.000 1.010 32 I CA -0.539 60.937 61.300 0.294 0.000 1.098 32 I CB 1.650 39.849 38.000 0.331 0.000 1.266 32 I HN 0.405 nan 8.210 nan 0.000 0.434 33 I N 7.200 127.883 120.570 0.188 0.000 2.330 33 I HA 0.241 4.411 4.170 0.001 0.000 0.289 33 I C -0.766 175.476 176.117 0.208 0.000 1.001 33 I CA -0.673 60.713 61.300 0.144 0.000 1.193 33 I CB 0.960 38.965 38.000 0.009 0.000 1.345 33 I HN 0.420 nan 8.210 nan 0.000 0.461 34 Y N 5.572 125.956 120.300 0.140 0.000 2.338 34 Y HA 0.305 4.856 4.550 0.001 0.000 0.333 34 Y C 0.619 176.562 175.900 0.072 0.000 0.968 34 Y CA -0.882 57.261 58.100 0.071 0.000 1.123 34 Y CB 1.065 39.526 38.460 0.002 0.000 1.165 34 Y HN 0.745 nan 8.280 nan 0.000 0.452 35 E N 4.160 124.088 120.200 -0.454 0.000 2.440 35 E HA -0.284 4.067 4.350 0.001 0.000 0.246 35 E C 1.054 177.547 176.600 -0.180 0.000 1.165 35 E CA 0.942 57.111 56.400 -0.384 0.000 0.726 35 E CB -1.359 28.030 29.700 -0.518 0.000 1.271 35 E HN 1.270 nan 8.360 nan 0.000 0.397 36 G N -0.162 108.556 108.800 -0.137 0.000 2.184 36 G HA2 -0.370 3.590 3.960 0.001 0.000 0.264 36 G HA3 -0.370 3.590 3.960 0.001 0.000 0.264 36 G C 0.169 175.002 174.900 -0.111 0.000 0.975 36 G CA 0.932 45.951 45.100 -0.135 0.000 0.642 36 G HN 0.277 nan 8.290 nan 0.000 0.536 37 K N 1.357 121.733 120.400 -0.040 0.000 2.164 37 K HA 0.537 4.858 4.320 0.001 0.000 0.258 37 K C -2.556 173.944 176.600 -0.168 0.000 0.951 37 K CA -1.979 54.242 56.287 -0.111 0.000 0.844 37 K CB 2.717 35.161 32.500 -0.093 0.000 1.099 37 K HN 0.068 nan 8.250 nan 0.000 0.435 38 P HA 0.202 nan 4.420 nan 0.000 0.288 38 P C -1.499 175.183 177.300 -1.030 0.000 1.267 38 P CA -0.361 62.453 63.100 -0.476 0.000 0.815 38 P CB 0.622 32.112 31.700 -0.350 0.000 0.989 39 Y N 1.043 121.004 120.300 -0.564 0.000 2.386 39 Y HA 0.410 4.960 4.550 0.001 0.000 0.334 39 Y C -0.170 175.274 175.900 -0.760 0.000 1.002 39 Y CA -0.551 57.166 58.100 -0.639 0.000 1.068 39 Y CB 1.850 40.194 38.460 -0.193 0.000 1.203 39 Y HN 0.289 nan 8.280 nan 0.000 0.443 40 Y N 2.584 122.607 120.300 -0.461 0.000 2.446 40 Y HA 0.749 5.300 4.550 0.001 0.000 0.338 40 Y C -0.937 174.398 175.900 -0.942 0.000 1.055 40 Y CA -1.320 56.510 58.100 -0.448 0.000 1.101 40 Y CB 1.607 39.926 38.460 -0.235 0.000 1.221 40 Y HN 0.378 nan 8.280 nan 0.000 0.460 41 F N 0.128 120.106 119.950 0.047 0.000 2.591 41 F HA 0.633 5.160 4.527 0.001 0.000 0.309 41 F C -0.414 175.074 175.800 -0.521 0.000 1.098 41 F CA -0.942 56.851 58.000 -0.345 0.000 0.937 41 F CB 2.553 41.272 39.000 -0.467 0.000 1.250 41 F HN 0.417 nan 8.300 nan 0.000 0.447 42 T N -1.489 112.722 114.554 -0.572 0.000 2.909 42 T HA 0.694 5.045 4.350 0.001 0.000 0.299 42 T C -1.566 172.888 174.700 -0.410 0.000 1.073 42 T CA -0.783 61.151 62.100 -0.277 0.000 0.999 42 T CB 1.891 70.750 68.868 -0.016 0.000 1.098 42 T HN 0.621 nan 8.240 nan 0.000 0.477 43 W N 0.116 121.534 121.300 0.196 0.000 3.167 43 W HA 0.520 5.180 4.660 0.001 0.000 0.324 43 W C 0.742 177.349 176.519 0.146 0.000 1.230 43 W CA -0.280 57.155 57.345 0.150 0.000 1.184 43 W CB 1.591 31.124 29.460 0.122 0.000 1.414 43 W HN 1.374 nan 8.180 nan 0.000 0.551 44 G N 2.120 111.130 108.800 0.350 0.000 2.598 44 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 44 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 44 G C -0.888 174.125 174.900 0.187 0.000 1.302 44 G CA -0.345 44.891 45.100 0.226 0.000 0.903 44 G HN 0.397 nan 8.290 nan 0.000 0.575 45 K N 0.126 120.613 120.400 0.145 0.000 2.221 45 K HA 0.687 5.008 4.320 0.001 0.000 0.258 45 K C 0.943 177.649 176.600 0.176 0.000 0.944 45 K CA -0.248 56.119 56.287 0.134 0.000 0.823 45 K CB 1.981 34.517 32.500 0.061 0.000 1.113 45 K HN 0.823 nan 8.250 nan 0.000 0.431 46 A N 1.519 124.459 122.820 0.200 0.000 2.030 46 A HA -0.014 4.306 4.320 0.001 0.000 0.215 46 A C 0.212 177.988 177.584 0.321 0.000 1.164 46 A CA 1.038 53.193 52.037 0.198 0.000 0.697 46 A CB 0.145 19.219 19.000 0.123 0.000 0.827 46 A HN 0.702 nan 8.150 nan 0.000 0.457 47 D N -0.937 119.662 120.400 0.332 0.000 2.479 47 D HA 0.385 5.026 4.640 0.001 0.000 0.246 47 D C 0.558 176.990 176.300 0.221 0.000 1.336 47 D CA -0.456 53.801 54.000 0.429 0.000 0.967 47 D CB 0.602 41.691 40.800 0.480 0.000 1.275 47 D HN 0.115 nan 8.370 nan 0.000 0.577 48 I N 2.180 122.860 120.570 0.183 0.000 2.163 48 I HA -0.173 3.998 4.170 0.001 0.000 0.240 48 I C 2.452 178.557 176.117 -0.019 0.000 1.081 48 I CA 1.133 62.425 61.300 -0.014 0.000 1.353 48 I CB -0.161 37.722 38.000 -0.195 0.000 1.054 48 I HN 0.458 nan 8.210 nan 0.000 0.407 49 A N 0.982 123.803 122.820 0.002 0.000 1.908 49 A HA -0.204 4.116 4.320 0.001 0.000 0.218 49 A C 1.884 179.430 177.584 -0.063 0.000 1.181 49 A CA 1.972 53.985 52.037 -0.040 0.000 0.627 49 A CB -0.580 18.384 19.000 -0.060 0.000 0.818 49 A HN 0.467 nan 8.150 nan 0.000 0.445 50 N N -0.593 118.058 118.700 -0.082 0.000 2.280 50 N HA -0.029 4.711 4.740 0.001 0.000 0.192 50 N C 0.055 175.286 175.510 -0.465 0.000 1.109 50 N CA 0.564 53.468 53.050 -0.242 0.000 0.855 50 N CB -0.107 38.253 38.487 -0.212 0.000 0.974 50 N HN 0.517 nan 8.380 nan 0.000 0.482 51 N N 1.638 120.189 118.700 -0.248 0.000 2.714 51 N HA -0.210 4.530 4.740 0.001 0.000 0.253 51 N C -1.535 173.873 175.510 -0.170 0.000 1.024 51 N CA 0.575 53.527 53.050 -0.164 0.000 0.726 51 N CB -1.508 36.913 38.487 -0.111 0.000 0.908 51 N HN 0.289 nan 8.380 nan 0.000 0.542 52 H N 0.064 119.185 119.070 0.086 0.000 2.467 52 H HA 0.450 5.006 4.556 0.001 0.000 0.326 52 H C -2.105 173.276 175.328 0.089 0.000 1.094 52 H CA -1.620 54.478 56.048 0.084 0.000 1.253 52 H CB 1.295 31.113 29.762 0.093 0.000 1.439 52 H HN 0.289 nan 8.280 nan 0.000 0.479 53 P HA 0.062 nan 4.420 nan 0.000 0.276 53 P C -0.079 177.316 177.300 0.158 0.000 1.252 53 P CA -0.505 62.690 63.100 0.159 0.000 0.802 53 P CB 1.469 33.244 31.700 0.125 0.000 1.035 54 V N 1.783 121.805 119.914 0.180 0.000 2.614 54 V HA 0.272 4.392 4.120 0.001 0.000 0.291 54 V C 1.214 177.400 176.094 0.153 0.000 1.049 54 V CA 0.619 63.043 62.300 0.207 0.000 1.038 54 V CB 0.517 32.547 31.823 0.344 0.000 0.980 54 V HN 0.892 nan 8.190 nan 0.000 0.481 55 T N 1.303 115.932 114.554 0.126 0.000 2.831 55 T HA 0.351 4.701 4.350 0.001 0.000 0.287 55 T C 0.440 175.170 174.700 0.050 0.000 1.070 55 T CA -0.712 61.424 62.100 0.061 0.000 1.010 55 T CB 1.671 70.551 68.868 0.020 0.000 1.264 55 T HN 0.442 nan 8.240 nan 0.000 0.532 56 Q N -0.400 119.379 119.800 -0.035 0.000 2.500 56 Q HA 0.010 4.350 4.340 0.001 0.000 0.213 56 Q C 1.694 177.602 176.000 -0.152 0.000 0.974 56 Q CA 1.032 56.764 55.803 -0.119 0.000 0.918 56 Q CB -0.027 28.573 28.738 -0.228 0.000 0.980 56 Q HN 0.611 nan 8.270 nan 0.000 0.505 57 Q N -0.478 119.250 119.800 -0.121 0.000 2.247 57 Q HA 0.097 4.438 4.340 0.001 0.000 0.211 57 Q C -0.213 175.768 176.000 -0.031 0.000 0.861 57 Q CA -0.027 55.665 55.803 -0.186 0.000 0.949 57 Q CB 1.017 29.624 28.738 -0.219 0.000 1.115 57 Q HN 0.148 nan 8.270 nan 0.000 0.507 58 T N 1.848 116.432 114.554 0.051 0.000 2.902 58 T HA 0.147 4.498 4.350 0.001 0.000 0.301 58 T C 0.066 174.832 174.700 0.111 0.000 1.012 58 T CA 0.326 62.459 62.100 0.055 0.000 1.151 58 T CB 0.359 69.252 68.868 0.042 0.000 0.946 58 T HN 0.130 nan 8.240 nan 0.000 0.542 59 L N 4.108 125.352 121.223 0.035 0.000 2.275 59 L HA 0.525 4.866 4.340 0.001 0.000 0.288 59 L C -0.443 176.435 176.870 0.014 0.000 1.046 59 L CA -0.563 54.322 54.840 0.075 0.000 0.805 59 L CB 0.497 42.534 42.059 -0.036 0.000 1.193 59 L HN 0.563 nan 8.230 nan 0.000 0.426 60 F N 0.669 120.659 119.950 0.066 0.000 2.522 60 F HA 0.344 4.872 4.527 0.001 0.000 0.324 60 F C 0.478 176.042 175.800 -0.393 0.000 1.077 60 F CA -0.828 57.160 58.000 -0.021 0.000 0.944 60 F CB 1.618 40.761 39.000 0.239 0.000 1.175 60 F HN 0.407 nan 8.300 nan 0.000 0.468 61 E N 2.906 122.554 120.200 -0.921 0.000 2.257 61 E HA 0.138 4.488 4.350 0.001 0.000 0.278 61 E C 0.468 176.995 176.600 -0.121 0.000 1.049 61 E CA -0.061 56.014 56.400 -0.542 0.000 0.876 61 E CB 0.837 30.136 29.700 -0.669 0.000 1.035 61 E HN 0.624 nan 8.360 nan 0.000 0.419 62 L N 2.970 124.189 121.223 -0.008 0.000 2.478 62 L HA 0.045 4.386 4.340 0.001 0.000 0.223 62 L C 1.417 178.378 176.870 0.151 0.000 1.140 62 L CA 0.470 55.371 54.840 0.102 0.000 0.842 62 L CB -0.870 41.239 42.059 0.083 0.000 0.953 62 L HN 0.891 nan 8.230 nan 0.000 0.452 63 G N 0.393 109.286 108.800 0.155 0.000 2.582 63 G HA2 -0.381 3.580 3.960 0.001 0.000 0.288 63 G HA3 -0.381 3.580 3.960 0.001 0.000 0.288 63 G C 0.777 175.818 174.900 0.235 0.000 1.247 63 G CA 0.320 45.551 45.100 0.218 0.000 0.972 63 G HN 0.210 nan 8.290 nan 0.000 0.557 64 S N -0.126 115.719 115.700 0.242 0.000 2.537 64 S HA 0.050 4.521 4.470 0.001 0.000 0.240 64 S C 2.286 177.009 174.600 0.204 0.000 0.981 64 S CA 1.168 59.523 58.200 0.258 0.000 0.948 64 S CB -0.061 63.334 63.200 0.325 0.000 0.759 64 S HN 0.753 nan 8.310 nan 0.000 0.531 65 V N 1.579 121.601 119.914 0.180 0.000 2.913 65 V HA -0.112 4.009 4.120 0.001 0.000 0.260 65 V C 2.057 178.260 176.094 0.181 0.000 1.098 65 V CA 1.300 63.687 62.300 0.146 0.000 1.121 65 V CB -0.772 31.165 31.823 0.190 0.000 0.714 65 V HN 0.451 nan 8.190 nan 0.000 0.487 66 S N -0.255 115.560 115.700 0.191 0.000 2.442 66 S HA -0.183 4.288 4.470 0.001 0.000 0.236 66 S C 1.913 176.644 174.600 0.217 0.000 1.007 66 S CA 1.088 59.406 58.200 0.197 0.000 0.965 66 S CB -0.221 63.026 63.200 0.078 0.000 0.773 66 S HN 0.639 nan 8.310 nan 0.000 0.504 67 K N 0.946 121.442 120.400 0.160 0.000 2.283 67 K HA -0.073 4.247 4.320 0.001 0.000 0.202 67 K C 2.414 179.048 176.600 0.056 0.000 1.048 67 K CA 1.535 57.904 56.287 0.137 0.000 0.948 67 K CB -0.381 32.221 32.500 0.170 0.000 0.742 67 K HN 0.594 nan 8.250 nan 0.000 0.458 68 T N -1.244 113.253 114.554 -0.095 0.000 2.857 68 T HA -0.082 4.268 4.350 0.001 0.000 0.266 68 T C 1.759 176.494 174.700 0.059 0.000 1.048 68 T CA 0.728 62.607 62.100 -0.369 0.000 1.139 68 T CB -0.368 67.863 68.868 -1.062 0.000 0.874 68 T HN 0.008 nan 8.240 nan 0.000 0.455 69 F N 2.511 122.519 119.950 0.097 0.000 2.146 69 F HA 0.053 4.580 4.527 0.001 0.000 0.298 69 F C 2.761 178.632 175.800 0.118 0.000 1.096 69 F CA 0.987 58.999 58.000 0.020 0.000 1.275 69 F CB -0.624 38.200 39.000 -0.293 0.000 1.008 69 F HN 0.191 nan 8.300 nan 0.000 0.480 70 N N 0.961 119.860 118.700 0.332 0.000 2.043 70 N HA -0.158 4.583 4.740 0.001 0.000 0.193 70 N C 2.181 177.886 175.510 0.325 0.000 1.037 70 N CA 1.837 55.099 53.050 0.353 0.000 0.851 70 N CB -0.900 37.779 38.487 0.320 0.000 1.027 70 N HN 0.304 nan 8.380 nan 0.000 0.422 71 G N 0.699 109.654 108.800 0.257 0.000 2.440 71 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 71 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 71 G C 1.825 176.883 174.900 0.263 0.000 1.154 71 G CA 1.124 46.368 45.100 0.241 0.000 0.767 71 G HN 0.275 nan 8.290 nan 0.000 0.552 72 V N 0.565 120.644 119.914 0.274 0.000 2.358 72 V HA -0.110 4.011 4.120 0.001 0.000 0.246 72 V C 2.675 178.890 176.094 0.203 0.000 1.047 72 V CA 1.568 64.027 62.300 0.265 0.000 1.035 72 V CB -0.382 31.669 31.823 0.381 0.000 0.658 72 V HN 0.347 nan 8.190 nan 0.000 0.452 73 L N 1.288 122.620 121.223 0.182 0.000 2.083 73 L HA -0.026 4.314 4.340 0.001 0.000 0.209 73 L C 2.309 179.214 176.870 0.059 0.000 1.083 73 L CA 2.392 57.275 54.840 0.072 0.000 0.752 73 L CB -1.218 40.822 42.059 -0.031 0.000 0.899 73 L HN 0.271 nan 8.230 nan 0.000 0.433 74 G N -1.228 107.657 108.800 0.143 0.000 2.402 74 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 74 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 74 G C 1.524 176.525 174.900 0.168 0.000 1.162 74 G CA 0.518 45.708 45.100 0.150 0.000 0.777 74 G HN 0.578 nan 8.290 nan 0.000 0.539 75 G N 0.645 109.558 108.800 0.188 0.000 2.422 75 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 75 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 75 G C 1.439 176.397 174.900 0.096 0.000 1.146 75 G CA 1.370 46.561 45.100 0.151 0.000 0.769 75 G HN 0.508 nan 8.290 nan 0.000 0.547 76 D N 0.522 120.968 120.400 0.077 0.000 2.144 76 D HA 0.038 4.679 4.640 0.001 0.000 0.199 76 D C 2.646 178.957 176.300 0.019 0.000 0.984 76 D CA 1.408 55.432 54.000 0.041 0.000 0.834 76 D CB -0.253 40.565 40.800 0.031 0.000 0.955 76 D HN 0.241 nan 8.370 nan 0.000 0.465 77 A N 0.031 122.854 122.820 0.006 0.000 1.930 77 A HA -0.084 4.237 4.320 0.001 0.000 0.217 77 A C 2.327 179.914 177.584 0.005 0.000 1.175 77 A CA 1.000 53.024 52.037 -0.022 0.000 0.627 77 A CB -0.715 18.238 19.000 -0.079 0.000 0.815 77 A HN 0.390 nan 8.150 nan 0.000 0.443 78 I N -0.278 120.314 120.570 0.036 0.000 2.202 78 I HA -0.258 3.913 4.170 0.001 0.000 0.242 78 I C 2.922 179.066 176.117 0.046 0.000 1.091 78 I CA 1.077 62.410 61.300 0.055 0.000 1.368 78 I CB -0.333 37.721 38.000 0.089 0.000 1.058 78 I HN 0.340 nan 8.210 nan 0.000 0.410 79 A N 0.670 123.515 122.820 0.042 0.000 2.019 79 A HA -0.160 4.160 4.320 0.001 0.000 0.219 79 A C 2.288 179.884 177.584 0.020 0.000 1.164 79 A CA 1.299 53.354 52.037 0.031 0.000 0.644 79 A CB -0.523 18.494 19.000 0.027 0.000 0.805 79 A HN 0.347 nan 8.150 nan 0.000 0.449 80 R N -1.507 119.002 120.500 0.015 0.000 2.299 80 R HA 0.160 4.500 4.340 0.001 0.000 0.197 80 R C 1.310 177.618 176.300 0.014 0.000 0.971 80 R CA 0.539 56.643 56.100 0.008 0.000 1.030 80 R CB -0.121 30.178 30.300 -0.002 0.000 0.932 80 R HN 0.674 nan 8.270 nan 0.000 0.477 81 G N 1.069 109.883 108.800 0.023 0.000 2.148 81 G HA2 -0.312 3.649 3.960 0.001 0.000 0.254 81 G HA3 -0.312 3.649 3.960 0.001 0.000 0.254 81 G C 0.524 175.447 174.900 0.039 0.000 0.981 81 G CA 0.529 45.648 45.100 0.032 0.000 0.670 81 G HN 0.447 nan 8.290 nan 0.000 0.528 82 E N -0.556 119.663 120.200 0.031 0.000 2.170 82 E HA 0.260 4.610 4.350 0.001 0.000 0.191 82 E C 1.516 178.162 176.600 0.076 0.000 0.981 82 E CA 1.144 57.567 56.400 0.039 0.000 0.830 82 E CB 0.198 29.898 29.700 0.001 0.000 0.775 82 E HN 0.906 nan 8.360 nan 0.000 0.470 83 I N -2.801 117.800 120.570 0.052 0.000 3.191 83 I HA 0.499 4.669 4.170 0.001 0.000 0.313 83 I C -1.485 174.690 176.117 0.098 0.000 1.193 83 I CA -1.266 60.083 61.300 0.082 0.000 0.968 83 I CB 2.315 40.238 38.000 -0.128 0.000 1.262 83 I HN -0.349 nan 8.210 nan 0.000 0.456 84 K N 2.444 122.929 120.400 0.141 0.000 2.427 84 K HA 0.496 4.816 4.320 0.001 0.000 0.252 84 K C 0.069 176.750 176.600 0.136 0.000 0.931 84 K CA -0.773 55.589 56.287 0.124 0.000 0.793 84 K CB 2.948 35.519 32.500 0.118 0.000 1.211 84 K HN 0.607 nan 8.250 nan 0.000 0.426 85 L N 0.968 122.259 121.223 0.114 0.000 2.191 85 L HA -0.192 4.149 4.340 0.001 0.000 0.212 85 L C 2.021 178.937 176.870 0.076 0.000 1.103 85 L CA 1.462 56.357 54.840 0.092 0.000 0.769 85 L CB -0.321 41.757 42.059 0.032 0.000 0.908 85 L HN 0.718 nan 8.230 nan 0.000 0.438 86 S N -2.520 113.229 115.700 0.082 0.000 2.522 86 S HA -0.019 4.452 4.470 0.001 0.000 0.227 86 S C 0.580 175.246 174.600 0.109 0.000 0.986 86 S CA -0.251 57.992 58.200 0.072 0.000 0.929 86 S CB -0.430 62.809 63.200 0.065 0.000 0.769 86 S HN 0.237 nan 8.310 nan 0.000 0.529 87 D N 4.452 124.947 120.400 0.158 0.000 2.443 87 D HA 0.219 4.860 4.640 0.001 0.000 0.239 87 D C -2.269 174.162 176.300 0.219 0.000 1.136 87 D CA -1.300 52.821 54.000 0.201 0.000 0.879 87 D CB 0.556 41.568 40.800 0.353 0.000 1.195 87 D HN 0.246 nan 8.370 nan 0.000 0.443 88 P HA 0.009 nan 4.420 nan 0.000 0.275 88 P C 0.962 178.408 177.300 0.245 0.000 1.228 88 P CA -0.427 62.794 63.100 0.201 0.000 0.786 88 P CB 1.150 32.938 31.700 0.147 0.000 0.927 89 V N 2.488 122.579 119.914 0.295 0.000 2.469 89 V HA -0.246 3.874 4.120 0.001 0.000 0.251 89 V C 2.610 178.821 176.094 0.195 0.000 1.064 89 V CA 2.957 65.432 62.300 0.292 0.000 1.066 89 V CB -1.976 30.038 31.823 0.318 0.000 0.667 89 V HN 0.717 nan 8.190 nan 0.000 0.461 90 T N -1.759 112.874 114.554 0.131 0.000 2.977 90 T HA -0.241 4.109 4.350 0.001 0.000 0.271 90 T C 1.753 176.454 174.700 0.002 0.000 1.105 90 T CA 1.526 63.654 62.100 0.046 0.000 1.116 90 T CB -0.306 68.589 68.868 0.044 0.000 0.878 90 T HN 0.550 nan 8.240 nan 0.000 0.509 91 K N -0.039 120.325 120.400 -0.059 0.000 2.148 91 K HA -0.070 4.250 4.320 0.001 0.000 0.204 91 K C 1.313 177.645 176.600 -0.446 0.000 1.050 91 K CA 1.055 57.167 56.287 -0.291 0.000 0.942 91 K CB -0.135 32.085 32.500 -0.466 0.000 0.724 91 K HN 0.491 nan 8.250 nan 0.000 0.446 92 Y N -2.250 118.079 120.300 0.049 0.000 2.497 92 Y HA 0.085 4.635 4.550 0.001 0.000 0.265 92 Y C 0.342 176.284 175.900 0.069 0.000 1.111 92 Y CA -0.181 57.931 58.100 0.021 0.000 1.288 92 Y CB 0.546 38.993 38.460 -0.022 0.000 1.082 92 Y HN 0.133 nan 8.280 nan 0.000 0.536 93 W N 1.971 123.254 121.300 -0.029 0.000 2.237 93 W HA 0.401 5.061 4.660 0.000 0.000 0.289 93 W C -2.510 173.934 176.519 -0.126 0.000 0.988 93 W CA -3.645 53.639 57.345 -0.101 0.000 1.671 93 W CB 0.852 30.198 29.460 -0.190 0.000 1.746 93 W HN -0.085 nan 8.180 nan 0.000 0.380 94 P HA -0.226 nan 4.420 nan 0.000 0.217 94 P C 1.196 178.451 177.300 -0.074 0.000 1.148 94 P CA 1.953 65.061 63.100 0.014 0.000 0.828 94 P CB 0.504 32.222 31.700 0.029 0.000 0.783 95 E N -0.835 119.311 120.200 -0.090 0.000 2.401 95 E HA -0.074 4.276 4.350 0.001 0.000 0.199 95 E C 0.613 176.953 176.600 -0.435 0.000 1.023 95 E CA 0.447 56.715 56.400 -0.221 0.000 0.859 95 E CB -0.823 28.790 29.700 -0.145 0.000 0.780 95 E HN 0.301 nan 8.360 nan 0.000 0.523 96 L N 1.987 122.841 121.223 -0.615 0.000 2.391 96 L HA 0.075 4.415 4.340 0.001 0.000 0.249 96 L C 1.182 177.867 176.870 -0.308 0.000 1.308 96 L CA -0.017 54.410 54.840 -0.688 0.000 1.209 96 L CB -0.298 41.096 42.059 -1.109 0.000 1.401 96 L HN 0.201 nan 8.230 nan 0.000 0.416 97 T N -2.673 111.778 114.554 -0.172 0.000 2.995 97 T HA -0.033 4.317 4.350 0.001 0.000 0.269 97 T C 1.224 175.949 174.700 0.042 0.000 1.091 97 T CA 0.270 62.342 62.100 -0.047 0.000 1.128 97 T CB -0.186 68.658 68.868 -0.041 0.000 0.891 97 T HN 0.494 nan 8.240 nan 0.000 0.492 98 G N 1.358 110.218 108.800 0.100 0.000 2.257 98 G HA2 0.037 3.998 3.960 0.001 0.000 0.235 98 G HA3 0.037 3.998 3.960 0.001 0.000 0.235 98 G C 0.624 175.644 174.900 0.200 0.000 1.225 98 G CA -0.113 45.100 45.100 0.188 0.000 0.878 98 G HN 0.498 nan 8.290 nan 0.000 0.505 99 K N 1.347 121.804 120.400 0.095 0.000 2.283 99 K HA -0.144 4.176 4.320 0.001 0.000 0.202 99 K C 2.509 179.135 176.600 0.042 0.000 1.048 99 K CA 1.462 57.788 56.287 0.064 0.000 0.948 99 K CB 0.020 32.531 32.500 0.018 0.000 0.742 99 K HN 0.726 nan 8.250 nan 0.000 0.458 100 Q N -0.557 119.233 119.800 -0.017 0.000 2.364 100 Q HA -0.184 4.157 4.340 0.001 0.000 0.207 100 Q C 0.875 176.769 176.000 -0.178 0.000 0.970 100 Q CA 1.187 56.884 55.803 -0.176 0.000 0.888 100 Q CB -0.412 28.099 28.738 -0.379 0.000 0.951 100 Q HN 0.470 nan 8.270 nan 0.000 0.469 101 W N 1.796 123.135 121.300 0.065 0.000 3.139 101 W HA 0.207 4.867 4.660 0.001 0.000 0.260 101 W C 0.514 177.094 176.519 0.102 0.000 1.312 101 W CA -0.533 56.882 57.345 0.116 0.000 1.606 101 W CB 0.453 29.965 29.460 0.086 0.000 1.118 101 W HN -0.077 nan 8.180 nan 0.000 0.675 102 R N 0.640 121.275 120.500 0.225 0.000 2.537 102 R HA 0.301 4.641 4.340 0.001 0.000 0.280 102 R C 1.229 177.623 176.300 0.157 0.000 1.058 102 R CA 1.021 57.223 56.100 0.171 0.000 1.057 102 R CB 0.206 30.572 30.300 0.109 0.000 0.973 102 R HN 0.226 nan 8.270 nan 0.000 0.438 103 G N 2.522 111.431 108.800 0.183 0.000 2.176 103 G HA2 -0.277 3.684 3.960 0.001 0.000 0.253 103 G HA3 -0.277 3.684 3.960 0.001 0.000 0.253 103 G C 0.222 175.301 174.900 0.299 0.000 0.979 103 G CA -0.371 44.850 45.100 0.201 0.000 0.641 103 G HN 0.537 nan 8.290 nan 0.000 0.530 104 I N 2.621 123.387 120.570 0.328 0.000 2.315 104 I HA 0.449 4.619 4.170 0.001 0.000 0.291 104 I C 0.997 177.406 176.117 0.487 0.000 1.006 104 I CA -0.052 61.528 61.300 0.468 0.000 1.265 104 I CB 1.448 39.669 38.000 0.369 0.000 1.387 104 I HN 0.339 nan 8.210 nan 0.000 0.475 105 S N 6.038 122.047 115.700 0.516 0.000 2.745 105 S HA 0.494 4.964 4.470 0.001 0.000 0.292 105 S C 0.942 175.675 174.600 0.221 0.000 1.133 105 S CA -0.893 57.442 58.200 0.226 0.000 0.998 105 S CB 1.563 64.756 63.200 -0.013 0.000 1.087 105 S HN 0.584 nan 8.310 nan 0.000 0.551 106 L N 0.205 121.553 121.223 0.207 0.000 2.131 106 L HA -0.058 4.282 4.340 0.001 0.000 0.210 106 L C 2.438 179.378 176.870 0.117 0.000 1.092 106 L CA 0.835 55.836 54.840 0.268 0.000 0.759 106 L CB -0.681 41.561 42.059 0.304 0.000 0.903 106 L HN 0.680 nan 8.230 nan 0.000 0.435 107 L N -0.380 120.832 121.223 -0.019 0.000 2.046 107 L HA -0.247 4.094 4.340 0.001 0.000 0.208 107 L C 2.377 179.216 176.870 -0.051 0.000 1.077 107 L CA 1.943 56.695 54.840 -0.146 0.000 0.747 107 L CB -0.649 41.333 42.059 -0.129 0.000 0.896 107 L HN 0.236 nan 8.230 nan 0.000 0.432 108 H N -1.111 118.027 119.070 0.114 0.000 2.352 108 H HA -0.158 4.398 4.556 0.001 0.000 0.299 108 H C 2.242 177.560 175.328 -0.016 0.000 1.097 108 H CA 1.697 57.794 56.048 0.082 0.000 1.311 108 H CB -0.132 29.709 29.762 0.132 0.000 1.377 108 H HN 0.318 nan 8.280 nan 0.000 0.504 109 L N 0.075 121.386 121.223 0.147 0.000 2.017 109 L HA -0.166 4.174 4.340 0.001 0.000 0.208 109 L C 2.857 179.638 176.870 -0.148 0.000 1.073 109 L CA 0.853 55.742 54.840 0.081 0.000 0.745 109 L CB -0.526 41.661 42.059 0.212 0.000 0.894 109 L HN 0.347 nan 8.230 nan 0.000 0.432 110 A N -0.180 122.392 122.820 -0.413 0.000 1.972 110 A HA -0.169 4.151 4.320 0.001 0.000 0.219 110 A C 2.078 179.201 177.584 -0.767 0.000 1.169 110 A CA 2.071 53.588 52.037 -0.868 0.000 0.635 110 A CB -0.710 17.324 19.000 -1.611 0.000 0.810 110 A HN 0.527 nan 8.150 nan 0.000 0.446 111 T N -6.117 108.109 114.554 -0.546 0.000 3.176 111 T HA 0.325 4.675 4.350 0.001 0.000 0.263 111 T C 0.210 174.650 174.700 -0.434 0.000 1.021 111 T CA 0.151 61.950 62.100 -0.502 0.000 0.905 111 T CB -0.634 68.223 68.868 -0.017 0.000 1.057 111 T HN 0.659 nan 8.240 nan 0.000 0.558 112 Y N 0.880 121.140 120.300 -0.067 0.000 4.079 112 Y HA -0.263 4.287 4.550 0.001 0.000 0.223 112 Y C 1.266 177.107 175.900 -0.098 0.000 1.155 112 Y CA 0.595 58.659 58.100 -0.060 0.000 1.805 112 Y CB -3.155 35.285 38.460 -0.033 0.000 1.571 112 Y HN 0.616 nan 8.280 nan 0.000 0.654 113 T N -4.473 110.039 114.554 -0.070 0.000 3.174 113 T HA 0.665 5.015 4.350 0.001 0.000 0.269 113 T C 1.562 176.200 174.700 -0.103 0.000 1.017 113 T CA 0.190 62.170 62.100 -0.201 0.000 0.899 113 T CB 0.527 69.001 68.868 -0.658 0.000 1.077 113 T HN 0.494 nan 8.240 nan 0.000 0.552 114 A N 1.511 124.338 122.820 0.011 0.000 2.067 114 A HA 0.520 4.840 4.320 0.001 0.000 0.219 114 A C 1.952 179.599 177.584 0.103 0.000 1.158 114 A CA 0.874 52.909 52.037 -0.003 0.000 0.661 114 A CB -0.826 18.169 19.000 -0.007 0.000 0.801 114 A HN 1.416 nan 8.150 nan 0.000 0.452 115 G N -3.564 105.382 108.800 0.244 0.000 2.165 115 G HA2 0.424 4.385 3.960 0.001 0.000 0.144 115 G HA3 0.424 4.385 3.960 0.001 0.000 0.144 115 G C 0.964 176.145 174.900 0.469 0.000 1.049 115 G CA 0.387 45.725 45.100 0.396 0.000 0.741 115 G HN 1.960 nan 8.290 nan 0.000 0.493 116 G N -0.624 108.486 108.800 0.517 0.000 2.173 116 G HA2 -0.094 3.867 3.960 0.001 0.000 0.174 116 G HA3 -0.094 3.867 3.960 0.001 0.000 0.174 116 G C 0.397 175.506 174.900 0.350 0.000 1.025 116 G CA -0.025 45.296 45.100 0.368 0.000 0.706 116 G HN 1.157 nan 8.290 nan 0.000 0.499 117 L N 1.855 123.121 121.223 0.072 0.000 2.485 117 L HA 0.266 4.607 4.340 0.001 0.000 0.275 117 L C -0.764 176.131 176.870 0.041 0.000 1.207 117 L CA -1.338 53.323 54.840 -0.299 0.000 0.855 117 L CB 0.405 42.228 42.059 -0.393 0.000 1.114 117 L HN 0.108 nan 8.230 nan 0.000 0.485 118 P HA -0.063 nan 4.420 nan 0.000 0.272 118 P C 0.535 177.898 177.300 0.104 0.000 1.223 118 P CA -0.450 62.737 63.100 0.145 0.000 0.784 118 P CB 1.047 32.865 31.700 0.196 0.000 0.923 119 L N 1.239 122.517 121.223 0.091 0.000 2.013 119 L HA -0.157 4.183 4.340 0.001 0.000 0.212 119 L C 0.921 177.822 176.870 0.052 0.000 1.073 119 L CA 2.047 56.928 54.840 0.068 0.000 0.753 119 L CB -0.655 41.454 42.059 0.084 0.000 0.890 119 L HN 0.386 nan 8.230 nan 0.000 0.432 120 Q N -0.273 119.550 119.800 0.038 0.000 2.348 120 Q HA 0.400 4.740 4.340 0.001 0.000 0.271 120 Q C -0.695 175.266 176.000 -0.066 0.000 1.067 120 Q CA -0.747 55.059 55.803 0.005 0.000 0.839 120 Q CB 2.115 30.844 28.738 -0.016 0.000 1.354 120 Q HN 0.204 nan 8.270 nan 0.000 0.447 121 I N 3.038 123.536 120.570 -0.120 0.000 2.416 121 I HA 0.135 4.306 4.170 0.001 0.000 0.288 121 I C -1.934 173.971 176.117 -0.354 0.000 1.051 121 I CA -1.706 59.361 61.300 -0.389 0.000 1.375 121 I CB 0.670 38.501 38.000 -0.281 0.000 1.407 121 I HN 0.193 nan 8.210 nan 0.000 0.516 122 P HA -0.098 nan 4.420 nan 0.000 0.261 122 P C 0.286 177.479 177.300 -0.178 0.000 1.165 122 P CA 0.138 63.075 63.100 -0.272 0.000 0.759 122 P CB 0.348 31.877 31.700 -0.285 0.000 0.772 123 D N 2.673 123.016 120.400 -0.096 0.000 2.221 123 D HA -0.212 4.429 4.640 0.001 0.000 0.204 123 D C 0.747 177.020 176.300 -0.044 0.000 0.982 123 D CA 1.404 55.371 54.000 -0.055 0.000 0.857 123 D CB -0.506 40.276 40.800 -0.029 0.000 0.934 123 D HN 0.509 nan 8.370 nan 0.000 0.475 124 D N 0.875 121.247 120.400 -0.048 0.000 2.350 124 D HA -0.075 4.566 4.640 0.001 0.000 0.216 124 D C 0.849 177.132 176.300 -0.028 0.000 0.968 124 D CA 0.168 54.151 54.000 -0.027 0.000 0.894 124 D CB -0.456 40.335 40.800 -0.016 0.000 0.909 124 D HN 0.291 nan 8.370 nan 0.000 0.520 125 I N 1.484 122.017 120.570 -0.060 0.000 2.347 125 I HA 0.121 4.291 4.170 0.001 0.000 0.294 125 I C 0.666 176.771 176.117 -0.021 0.000 1.090 125 I CA -0.024 61.248 61.300 -0.047 0.000 1.314 125 I CB 0.888 38.817 38.000 -0.118 0.000 1.423 125 I HN 0.081 nan 8.210 nan 0.000 0.503 126 T N 0.091 114.648 114.554 0.004 0.000 3.170 126 T HA 0.291 4.641 4.350 0.001 0.000 0.288 126 T C -0.324 174.388 174.700 0.021 0.000 0.992 126 T CA -0.514 61.592 62.100 0.010 0.000 0.909 126 T CB -0.336 68.538 68.868 0.011 0.000 1.133 126 T HN 0.660 nan 8.240 nan 0.000 0.530 127 D N -0.741 119.679 120.400 0.034 0.000 2.599 127 D HA 0.471 5.112 4.640 0.001 0.000 0.252 127 D C 0.495 176.837 176.300 0.071 0.000 1.232 127 D CA -1.011 53.015 54.000 0.043 0.000 0.819 127 D CB 1.311 42.135 40.800 0.040 0.000 1.401 127 D HN -0.263 nan 8.370 nan 0.000 0.429 128 K N 0.628 121.070 120.400 0.070 0.000 2.044 128 K HA -0.069 4.251 4.320 0.001 0.000 0.210 128 K C 2.060 178.756 176.600 0.159 0.000 1.049 128 K CA 2.254 58.605 56.287 0.105 0.000 0.927 128 K CB -0.835 31.708 32.500 0.072 0.000 0.713 128 K HN 0.512 nan 8.250 nan 0.000 0.443 129 A N 0.989 123.882 122.820 0.122 0.000 1.908 129 A HA -0.160 4.160 4.320 0.001 0.000 0.218 129 A C 2.395 180.062 177.584 0.138 0.000 1.181 129 A CA 2.257 54.369 52.037 0.124 0.000 0.627 129 A CB -1.061 17.989 19.000 0.084 0.000 0.818 129 A HN 0.331 nan 8.150 nan 0.000 0.445 130 A N -1.036 121.856 122.820 0.121 0.000 1.969 130 A HA 0.051 4.372 4.320 0.001 0.000 0.218 130 A C 2.089 179.784 177.584 0.185 0.000 1.169 130 A CA 1.579 53.689 52.037 0.122 0.000 0.635 130 A CB -0.489 18.558 19.000 0.079 0.000 0.810 130 A HN 0.578 nan 8.150 nan 0.000 0.445 131 L N -0.756 120.602 121.223 0.225 0.000 2.093 131 L HA -0.078 4.263 4.340 0.001 0.000 0.208 131 L C 2.218 179.398 176.870 0.518 0.000 1.085 131 L CA 1.723 56.777 54.840 0.356 0.000 0.755 131 L CB -0.534 41.741 42.059 0.360 0.000 0.904 131 L HN 0.386 nan 8.230 nan 0.000 0.435 132 L N -0.483 120.998 121.223 0.430 0.000 2.017 132 L HA -0.170 4.171 4.340 0.001 0.000 0.208 132 L C 2.637 179.576 176.870 0.116 0.000 1.073 132 L CA 1.671 56.674 54.840 0.272 0.000 0.745 132 L CB -0.650 41.547 42.059 0.230 0.000 0.894 132 L HN 0.209 nan 8.230 nan 0.000 0.432 133 R N -1.288 119.301 120.500 0.147 0.000 2.091 133 R HA -0.211 4.129 4.340 0.001 0.000 0.238 133 R C 2.264 178.655 176.300 0.151 0.000 1.136 133 R CA 1.777 57.946 56.100 0.114 0.000 0.959 133 R CB -0.863 29.505 30.300 0.113 0.000 0.856 133 R HN 0.433 nan 8.270 nan 0.000 0.437 134 F N 0.875 120.857 119.950 0.054 0.000 2.046 134 F HA -0.272 4.256 4.527 0.001 0.000 0.297 134 F C 1.808 177.645 175.800 0.061 0.000 1.123 134 F CA 1.429 59.429 58.000 0.001 0.000 1.199 134 F CB -0.685 38.239 39.000 -0.127 0.000 0.972 134 F HN -0.087 nan 8.300 nan 0.000 0.474 135 Y N 0.797 120.994 120.300 -0.170 0.000 2.242 135 Y HA -0.174 4.377 4.550 0.001 0.000 0.291 135 Y C 2.687 178.675 175.900 0.146 0.000 1.137 135 Y CA 1.775 59.795 58.100 -0.133 0.000 1.181 135 Y CB -1.010 37.370 38.460 -0.133 0.000 0.989 135 Y HN 0.238 nan 8.280 nan 0.000 0.527 136 Q N -0.323 119.545 119.800 0.112 0.000 2.124 136 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 136 Q C 1.258 177.361 176.000 0.172 0.000 0.977 136 Q CA 1.684 57.550 55.803 0.105 0.000 0.850 136 Q CB -0.225 28.495 28.738 -0.030 0.000 0.901 136 Q HN 0.505 nan 8.270 nan 0.000 0.429 137 N N -0.892 117.873 118.700 0.107 0.000 2.336 137 N HA 0.003 4.743 4.740 0.001 0.000 0.189 137 N C -0.666 174.864 175.510 0.034 0.000 1.113 137 N CA -0.137 52.949 53.050 0.059 0.000 0.858 137 N CB 0.137 38.654 38.487 0.048 0.000 0.970 137 N HN 0.252 nan 8.380 nan 0.000 0.471 138 W N 2.649 123.864 121.300 -0.140 0.000 2.264 138 W HA 0.091 4.751 4.660 0.000 0.000 0.331 138 W C 0.068 176.467 176.519 -0.199 0.000 1.364 138 W CA -0.319 56.891 57.345 -0.226 0.000 1.253 138 W CB 0.335 29.592 29.460 -0.339 0.000 1.215 138 W HN -0.040 nan 8.180 nan 0.000 0.561 139 Q N 8.356 127.555 119.800 -1.002 0.000 2.347 139 Q HA 0.363 4.703 4.340 0.001 0.000 0.262 139 Q C -2.255 172.825 176.000 -1.534 0.000 0.980 139 Q CA -2.249 52.928 55.803 -1.044 0.000 0.867 139 Q CB 1.286 29.697 28.738 -0.544 0.000 1.242 139 Q HN 0.226 nan 8.270 nan 0.000 0.453 140 P HA -0.050 nan 4.420 nan 0.000 0.265 140 P C -0.432 176.423 177.300 -0.741 0.000 1.193 140 P CA 0.412 62.765 63.100 -1.245 0.000 0.765 140 P CB 0.667 31.856 31.700 -0.851 0.000 0.823 141 Q N 1.062 120.427 119.800 -0.724 0.000 2.376 141 Q HA 0.056 4.396 4.340 0.001 0.000 0.206 141 Q C -0.071 175.281 176.000 -1.081 0.000 0.921 141 Q CA 0.811 55.987 55.803 -1.046 0.000 0.911 141 Q CB 0.273 28.002 28.738 -1.681 0.000 1.032 141 Q HN 0.568 nan 8.270 nan 0.000 0.510 142 W N 0.423 121.673 121.300 -0.082 0.000 3.062 142 W HA 0.262 4.922 4.660 0.001 0.000 0.336 142 W C -0.087 176.378 176.519 -0.090 0.000 1.224 142 W CA -0.944 56.359 57.345 -0.071 0.000 1.159 142 W CB 0.244 29.677 29.460 -0.044 0.000 1.454 142 W HN -0.201 nan 8.180 nan 0.000 0.569 143 T N -0.627 114.020 114.554 0.155 0.000 2.860 143 T HA 0.290 4.641 4.350 0.001 0.000 0.299 143 T C -2.363 172.351 174.700 0.022 0.000 1.045 143 T CA -1.293 60.837 62.100 0.049 0.000 1.071 143 T CB 0.676 69.573 68.868 0.048 0.000 0.985 143 T HN -0.103 nan 8.240 nan 0.000 0.537 144 P HA 0.239 nan 4.420 nan 0.000 0.262 144 P C 1.168 178.364 177.300 -0.174 0.000 1.182 144 P CA 1.234 64.164 63.100 -0.284 0.000 0.761 144 P CB 0.037 31.530 31.700 -0.345 0.000 0.795 145 G N 2.814 111.470 108.800 -0.240 0.000 2.205 145 G HA2 -0.351 3.609 3.960 0.001 0.000 0.261 145 G HA3 -0.351 3.609 3.960 0.001 0.000 0.261 145 G C 1.148 176.000 174.900 -0.081 0.000 0.980 145 G CA 0.462 45.528 45.100 -0.056 0.000 0.632 145 G HN 0.661 nan 8.290 nan 0.000 0.533 146 A N -0.461 122.329 122.820 -0.050 0.000 1.897 146 A HA 0.445 4.765 4.320 0.001 0.000 0.215 146 A C 1.277 178.753 177.584 -0.181 0.000 1.181 146 A CA 2.062 54.071 52.037 -0.047 0.000 0.620 146 A CB 0.064 19.072 19.000 0.013 0.000 0.821 146 A HN 0.509 nan 8.150 nan 0.000 0.443 147 K N -1.338 118.902 120.400 -0.266 0.000 2.477 147 K HA 0.478 4.798 4.320 0.001 0.000 0.255 147 K C -0.834 175.579 176.600 -0.313 0.000 0.952 147 K CA -0.766 55.273 56.287 -0.414 0.000 0.826 147 K CB 2.446 34.398 32.500 -0.914 0.000 1.331 147 K HN 0.246 nan 8.250 nan 0.000 0.437 148 R N 2.293 122.633 120.500 -0.266 0.000 2.294 148 R HA 0.416 4.756 4.340 0.001 0.000 0.319 148 R C -1.515 174.755 176.300 -0.049 0.000 0.984 148 R CA -0.648 55.377 56.100 -0.124 0.000 0.861 148 R CB 0.653 30.910 30.300 -0.072 0.000 1.104 148 R HN 0.422 nan 8.270 nan 0.000 0.451 149 L N 5.879 127.149 121.223 0.078 0.000 2.471 149 L HA 0.266 4.606 4.340 0.001 0.000 0.263 149 L C -1.449 175.463 176.870 0.071 0.000 0.985 149 L CA -0.690 54.220 54.840 0.116 0.000 0.868 149 L CB 0.971 43.198 42.059 0.280 0.000 1.203 149 L HN 0.641 nan 8.230 nan 0.000 0.429 150 Y N 4.608 124.775 120.300 -0.221 0.000 2.895 150 Y HA 0.340 4.890 4.550 0.001 0.000 0.334 150 Y C 0.114 175.837 175.900 -0.296 0.000 1.261 150 Y CA 1.103 58.842 58.100 -0.601 0.000 1.560 150 Y CB 0.433 38.607 38.460 -0.475 0.000 1.253 150 Y HN 0.841 nan 8.280 nan 0.000 0.582 151 A N 5.589 127.996 122.820 -0.689 0.000 2.513 151 A HA 0.291 4.611 4.320 0.001 0.000 0.296 151 A C -0.140 177.344 177.584 -0.167 0.000 1.052 151 A CA -0.890 51.007 52.037 -0.233 0.000 0.714 151 A CB 0.891 19.900 19.000 0.014 0.000 1.279 151 A HN 0.779 nan 8.150 nan 0.000 0.397 152 N N 1.061 119.719 118.700 -0.070 0.000 2.244 152 N HA -0.141 4.600 4.740 0.001 0.000 0.183 152 N C 2.027 177.607 175.510 0.116 0.000 1.016 152 N CA 1.872 54.952 53.050 0.049 0.000 0.866 152 N CB -0.084 38.498 38.487 0.159 0.000 0.980 152 N HN 0.849 nan 8.380 nan 0.000 0.430 153 S N -0.774 115.010 115.700 0.139 0.000 2.474 153 S HA -0.001 4.469 4.470 0.001 0.000 0.235 153 S C 2.065 176.843 174.600 0.297 0.000 0.997 153 S CA 1.056 59.408 58.200 0.253 0.000 0.949 153 S CB -0.070 63.289 63.200 0.266 0.000 0.766 153 S HN 0.185 nan 8.310 nan 0.000 0.517 154 S N 1.174 116.990 115.700 0.193 0.000 2.315 154 S HA 0.242 4.713 4.470 0.001 0.000 0.211 154 S C 1.650 176.334 174.600 0.140 0.000 1.029 154 S CA 0.555 58.855 58.200 0.167 0.000 0.956 154 S CB -0.579 62.726 63.200 0.176 0.000 0.918 154 S HN 0.573 nan 8.310 nan 0.000 0.470 155 I N 1.221 121.860 120.570 0.116 0.000 2.614 155 I HA -0.007 4.164 4.170 0.001 0.000 0.258 155 I C 2.047 178.242 176.117 0.129 0.000 1.189 155 I CA 1.052 62.399 61.300 0.079 0.000 1.462 155 I CB -0.567 37.446 38.000 0.021 0.000 1.092 155 I HN 0.481 nan 8.210 nan 0.000 0.442 156 G N 1.008 109.862 108.800 0.091 0.000 2.418 156 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 156 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 156 G C 1.517 176.403 174.900 -0.023 0.000 1.158 156 G CA 0.750 45.851 45.100 0.003 0.000 0.771 156 G HN 0.380 nan 8.290 nan 0.000 0.545 157 L N -0.121 121.137 121.223 0.057 0.000 2.093 157 L HA 0.168 4.508 4.340 0.001 0.000 0.208 157 L C 2.438 179.286 176.870 -0.037 0.000 1.085 157 L CA 1.506 56.325 54.840 -0.036 0.000 0.755 157 L CB -0.721 41.284 42.059 -0.089 0.000 0.904 157 L HN 0.267 nan 8.230 nan 0.000 0.435 158 F N 0.213 120.116 119.950 -0.079 0.000 2.095 158 F HA -0.130 4.398 4.527 0.001 0.000 0.298 158 F C 2.134 177.880 175.800 -0.090 0.000 1.104 158 F CA 1.917 59.868 58.000 -0.082 0.000 1.232 158 F CB -0.801 38.155 39.000 -0.073 0.000 0.987 158 F HN 0.126 nan 8.300 nan 0.000 0.475 159 G N -0.310 108.411 108.800 -0.133 0.000 2.418 159 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 159 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 159 G C 1.777 176.561 174.900 -0.194 0.000 1.158 159 G CA 0.761 45.763 45.100 -0.165 0.000 0.771 159 G HN 0.633 nan 8.290 nan 0.000 0.545 160 A N 0.464 123.121 122.820 -0.272 0.000 1.933 160 A HA 0.133 4.453 4.320 0.001 0.000 0.218 160 A C 2.400 179.822 177.584 -0.271 0.000 1.175 160 A CA 1.204 53.089 52.037 -0.254 0.000 0.628 160 A CB -0.311 18.509 19.000 -0.300 0.000 0.814 160 A HN 0.359 nan 8.150 nan 0.000 0.444 161 L N -1.151 119.874 121.223 -0.330 0.000 2.179 161 L HA -0.039 4.301 4.340 0.001 0.000 0.208 161 L C 2.986 179.555 176.870 -0.503 0.000 1.096 161 L CA 0.732 55.361 54.840 -0.353 0.000 0.779 161 L CB -0.566 41.327 42.059 -0.277 0.000 0.922 161 L HN 0.408 nan 8.230 nan 0.000 0.443 162 A N 0.504 122.958 122.820 -0.611 0.000 1.978 162 A HA -0.149 4.171 4.320 0.001 0.000 0.220 162 A C 2.116 179.474 177.584 -0.376 0.000 1.170 162 A CA 1.914 53.566 52.037 -0.642 0.000 0.636 162 A CB -0.690 17.795 19.000 -0.858 0.000 0.810 162 A HN 0.345 nan 8.150 nan 0.000 0.448 163 V N -3.484 116.279 119.914 -0.252 0.000 3.649 163 V HA 0.104 4.224 4.120 0.001 0.000 0.275 163 V C 1.594 177.614 176.094 -0.125 0.000 1.281 163 V CA 1.009 63.215 62.300 -0.157 0.000 1.143 163 V CB -0.485 31.278 31.823 -0.099 0.000 0.892 163 V HN 0.412 nan 8.190 nan 0.000 0.441 164 K N 1.301 121.617 120.400 -0.140 0.000 2.032 164 K HA -0.064 4.257 4.320 0.001 0.000 0.209 164 K C -0.040 176.548 176.600 -0.020 0.000 1.048 164 K CA 2.062 58.307 56.287 -0.070 0.000 0.927 164 K CB -1.388 31.094 32.500 -0.029 0.000 0.712 164 K HN 0.469 nan 8.250 nan 0.000 0.441 165 P HA -0.155 nan 4.420 nan 0.000 0.219 165 P C 1.382 178.678 177.300 -0.007 0.000 1.146 165 P CA 1.431 64.550 63.100 0.031 0.000 0.808 165 P CB 0.003 31.741 31.700 0.064 0.000 0.779 166 S N -1.363 114.315 115.700 -0.036 0.000 2.423 166 S HA 0.005 4.476 4.470 0.001 0.000 0.231 166 S C 1.901 176.478 174.600 -0.038 0.000 1.014 166 S CA 1.211 59.386 58.200 -0.042 0.000 0.965 166 S CB -1.497 61.664 63.200 -0.064 0.000 0.785 166 S HN 0.295 nan 8.310 nan 0.000 0.495 167 G N 0.631 109.408 108.800 -0.038 0.000 2.179 167 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 167 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 167 G C 0.033 174.908 174.900 -0.042 0.000 0.977 167 G CA 0.546 45.626 45.100 -0.035 0.000 0.641 167 G HN 0.557 nan 8.290 nan 0.000 0.533 168 M N 1.267 120.836 119.600 -0.052 0.000 2.573 168 M HA 0.552 5.032 4.480 0.001 0.000 0.309 168 M C 1.176 177.443 176.300 -0.056 0.000 1.202 168 M CA -0.227 55.040 55.300 -0.056 0.000 0.975 168 M CB 1.699 34.258 32.600 -0.068 0.000 1.600 168 M HN 0.418 nan 8.290 nan 0.000 0.479 169 S N 0.031 115.702 115.700 -0.048 0.000 2.600 169 S HA 0.067 4.537 4.470 0.001 0.000 0.265 169 S C 0.698 175.286 174.600 -0.019 0.000 1.325 169 S CA -0.429 57.754 58.200 -0.028 0.000 1.002 169 S CB 0.418 63.606 63.200 -0.021 0.000 0.921 169 S HN 0.760 nan 8.310 nan 0.000 0.554 170 Y N 0.776 121.009 120.300 -0.112 0.000 2.165 170 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 170 Y C 2.596 178.433 175.900 -0.105 0.000 1.155 170 Y CA 2.321 60.350 58.100 -0.118 0.000 1.164 170 Y CB -0.302 38.080 38.460 -0.129 0.000 0.978 170 Y HN 0.966 nan 8.280 nan 0.000 0.513 171 E N 0.003 120.211 120.200 0.014 0.000 2.077 171 E HA -0.287 4.063 4.350 0.001 0.000 0.193 171 E C 2.192 178.717 176.600 -0.126 0.000 0.989 171 E CA 1.455 57.816 56.400 -0.064 0.000 0.800 171 E CB -0.221 29.475 29.700 -0.006 0.000 0.746 171 E HN 0.687 nan 8.360 nan 0.000 0.452 172 E N -0.253 119.889 120.200 -0.097 0.000 2.072 172 E HA -0.174 4.177 4.350 0.001 0.000 0.191 172 E C 1.912 178.432 176.600 -0.133 0.000 0.985 172 E CA 0.947 57.289 56.400 -0.096 0.000 0.801 172 E CB -0.134 29.526 29.700 -0.068 0.000 0.750 172 E HN 0.329 nan 8.360 nan 0.000 0.452 173 A N 0.830 123.549 122.820 -0.167 0.000 1.877 173 A HA -0.209 4.111 4.320 0.001 0.000 0.216 173 A C 2.145 179.592 177.584 -0.228 0.000 1.186 173 A CA 1.788 53.713 52.037 -0.187 0.000 0.620 173 A CB -0.597 18.277 19.000 -0.210 0.000 0.822 173 A HN 0.409 nan 8.150 nan 0.000 0.443 174 M N 0.010 119.406 119.600 -0.341 0.000 2.080 174 M HA -0.115 4.366 4.480 0.001 0.000 0.260 174 M C 2.023 178.192 176.300 -0.218 0.000 1.068 174 M CA 2.533 57.636 55.300 -0.328 0.000 1.109 174 M CB -0.961 31.364 32.600 -0.459 0.000 1.342 174 M HN 0.378 nan 8.290 nan 0.000 0.405 175 T N 0.212 114.644 114.554 -0.203 0.000 2.708 175 T HA -0.117 4.233 4.350 0.001 0.000 0.266 175 T C 1.907 176.523 174.700 -0.139 0.000 1.037 175 T CA 1.757 63.750 62.100 -0.179 0.000 1.146 175 T CB -0.225 68.555 68.868 -0.145 0.000 0.865 175 T HN 0.439 nan 8.240 nan 0.000 0.435 176 R N 0.393 120.823 120.500 -0.117 0.000 2.119 176 R HA 0.165 4.506 4.340 0.001 0.000 0.222 176 R C 2.513 178.768 176.300 -0.076 0.000 1.088 176 R CA 0.807 56.853 56.100 -0.089 0.000 0.984 176 R CB 0.012 30.265 30.300 -0.077 0.000 0.884 176 R HN 0.281 nan 8.270 nan 0.000 0.447 177 R N -0.614 119.838 120.500 -0.081 0.000 2.265 177 R HA 0.127 4.468 4.340 0.001 0.000 0.194 177 R C 1.345 177.631 176.300 -0.023 0.000 0.931 177 R CA 0.317 56.384 56.100 -0.054 0.000 1.032 177 R CB 0.725 30.988 30.300 -0.061 0.000 0.980 177 R HN 0.024 nan 8.270 nan 0.000 0.497 178 V N -0.213 119.685 119.914 -0.026 0.000 3.161 178 V HA 0.012 4.132 4.120 0.001 0.000 0.221 178 V C 1.847 177.960 176.094 0.033 0.000 1.296 178 V CA 0.229 62.558 62.300 0.049 0.000 1.306 178 V CB -0.126 31.760 31.823 0.104 0.000 1.171 178 V HN 0.062 nan 8.190 nan 0.000 0.513 179 L N 0.098 121.286 121.223 -0.059 0.000 1.994 179 L HA -0.222 4.118 4.340 0.001 0.000 0.208 179 L C 2.629 179.430 176.870 -0.114 0.000 1.071 179 L CA 1.997 56.765 54.840 -0.120 0.000 0.745 179 L CB -0.713 41.187 42.059 -0.266 0.000 0.892 179 L HN 0.402 nan 8.230 nan 0.000 0.431 180 Q N -0.292 119.436 119.800 -0.120 0.000 2.079 180 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 180 Q C -0.197 175.766 176.000 -0.062 0.000 0.974 180 Q CA 1.447 57.188 55.803 -0.104 0.000 0.840 180 Q CB -0.964 27.713 28.738 -0.100 0.000 0.898 180 Q HN 0.420 nan 8.270 nan 0.000 0.430 181 P HA -0.150 nan 4.420 nan 0.000 0.216 181 P C 0.723 178.012 177.300 -0.019 0.000 1.150 181 P CA 1.183 64.265 63.100 -0.030 0.000 0.837 181 P CB 0.050 31.735 31.700 -0.024 0.000 0.786 182 L N -1.322 119.906 121.223 0.009 0.000 2.591 182 L HA 0.131 4.472 4.340 0.001 0.000 0.228 182 L C 0.384 177.274 176.870 0.032 0.000 1.133 182 L CA 0.156 55.020 54.840 0.041 0.000 0.880 182 L CB -0.672 41.468 42.059 0.135 0.000 1.033 182 L HN -0.028 nan 8.230 nan 0.000 0.450 183 K N 0.674 121.067 120.400 -0.012 0.000 3.096 183 K HA -0.173 4.148 4.320 0.001 0.000 0.266 183 K C -0.224 176.351 176.600 -0.041 0.000 1.043 183 K CA 0.400 56.667 56.287 -0.032 0.000 0.758 183 K CB -1.842 30.654 32.500 -0.006 0.000 1.260 183 K HN 0.333 nan 8.250 nan 0.000 0.481 184 L N 0.448 121.627 121.223 -0.074 0.000 2.422 184 L HA 0.204 4.545 4.340 0.001 0.000 0.256 184 L C 1.608 178.304 176.870 -0.290 0.000 1.202 184 L CA -0.120 54.655 54.840 -0.109 0.000 1.119 184 L CB 0.477 42.486 42.059 -0.082 0.000 1.383 184 L HN 0.299 nan 8.230 nan 0.000 0.411 185 A N 0.118 122.772 122.820 -0.276 0.000 2.206 185 A HA -0.056 4.264 4.320 0.001 0.000 0.211 185 A C 0.954 178.088 177.584 -0.751 0.000 1.158 185 A CA 0.724 52.465 52.037 -0.492 0.000 0.761 185 A CB -0.533 18.235 19.000 -0.386 0.000 0.801 185 A HN 0.738 nan 8.150 nan 0.000 0.473 186 H N -0.831 118.043 119.070 -0.327 0.000 2.505 186 H HA 0.296 4.853 4.556 0.001 0.000 0.260 186 H C -0.842 174.265 175.328 -0.369 0.000 1.168 186 H CA 0.058 55.983 56.048 -0.206 0.000 0.945 186 H CB 0.605 30.353 29.762 -0.023 0.000 1.800 186 H HN 0.153 nan 8.280 nan 0.000 0.586 187 T N 0.457 114.560 114.554 -0.751 0.000 2.841 187 T HA 0.354 4.705 4.350 0.001 0.000 0.285 187 T C -1.131 173.006 174.700 -0.938 0.000 0.991 187 T CA -0.653 61.067 62.100 -0.633 0.000 0.966 187 T CB 1.109 69.666 68.868 -0.518 0.000 0.962 187 T HN 0.266 nan 8.240 nan 0.000 0.438 188 W N 1.700 122.809 121.300 -0.318 0.000 3.107 188 W HA 0.595 5.255 4.660 0.001 0.000 0.331 188 W C 0.522 176.848 176.519 -0.322 0.000 1.204 188 W CA -0.840 56.322 57.345 -0.305 0.000 1.184 188 W CB 1.026 30.314 29.460 -0.286 0.000 1.421 188 W HN 0.465 nan 8.180 nan 0.000 0.544 189 I N 0.681 121.250 120.570 -0.002 0.000 2.731 189 I HA 0.030 4.201 4.170 0.001 0.000 0.260 189 I C 0.367 176.444 176.117 -0.066 0.000 1.138 189 I CA 1.014 62.270 61.300 -0.074 0.000 1.461 189 I CB 0.272 38.240 38.000 -0.054 0.000 1.128 189 I HN 0.278 nan 8.210 nan 0.000 0.438 190 T N 1.886 116.426 114.554 -0.024 0.000 2.833 190 T HA 0.345 4.696 4.350 0.001 0.000 0.297 190 T C -0.293 174.272 174.700 -0.224 0.000 1.015 190 T CA -0.311 61.725 62.100 -0.107 0.000 0.963 190 T CB 2.005 70.823 68.868 -0.082 0.000 0.955 190 T HN -0.285 nan 8.240 nan 0.000 0.449 191 V N 7.425 127.109 119.914 -0.383 0.000 2.479 191 V HA 0.199 4.319 4.120 0.001 0.000 0.281 191 V C -1.388 174.335 176.094 -0.618 0.000 1.031 191 V CA -1.323 60.566 62.300 -0.685 0.000 1.038 191 V CB -0.019 31.381 31.823 -0.704 0.000 0.981 191 V HN 0.696 nan 8.190 nan 0.000 0.478 192 P HA 0.096 nan 4.420 nan 0.000 0.274 192 P C 0.520 177.583 177.300 -0.395 0.000 1.237 192 P CA -0.324 62.430 63.100 -0.576 0.000 0.793 192 P CB 1.029 32.302 31.700 -0.712 0.000 0.977 193 Q N 1.283 120.933 119.800 -0.249 0.000 2.112 193 Q HA -0.191 4.150 4.340 0.001 0.000 0.206 193 Q C 1.931 177.836 176.000 -0.158 0.000 0.987 193 Q CA 2.569 58.274 55.803 -0.164 0.000 0.858 193 Q CB -0.305 28.367 28.738 -0.111 0.000 0.905 193 Q HN 0.622 nan 8.270 nan 0.000 0.420 194 S N -0.540 115.054 115.700 -0.178 0.000 2.474 194 S HA -0.078 4.392 4.470 0.001 0.000 0.235 194 S C 1.228 175.745 174.600 -0.138 0.000 0.997 194 S CA 0.820 58.939 58.200 -0.134 0.000 0.949 194 S CB 0.124 63.255 63.200 -0.115 0.000 0.766 194 S HN 0.301 nan 8.310 nan 0.000 0.517 195 E N 0.795 120.859 120.200 -0.226 0.000 2.498 195 E HA 0.179 4.529 4.350 0.001 0.000 0.203 195 E C 1.656 178.165 176.600 -0.151 0.000 1.013 195 E CA 0.010 56.296 56.400 -0.189 0.000 0.927 195 E CB -0.067 29.437 29.700 -0.326 0.000 1.012 195 E HN 0.697 nan 8.360 nan 0.000 0.482 196 Q N 0.776 120.494 119.800 -0.138 0.000 2.181 196 Q HA -0.180 4.160 4.340 0.001 0.000 0.205 196 Q C 1.945 177.926 176.000 -0.032 0.000 0.980 196 Q CA 1.508 57.275 55.803 -0.060 0.000 0.862 196 Q CB -0.276 28.432 28.738 -0.051 0.000 0.905 196 Q HN 0.261 nan 8.270 nan 0.000 0.429 197 K N 0.033 120.403 120.400 -0.048 0.000 2.281 197 K HA -0.107 4.213 4.320 0.001 0.000 0.203 197 K C 1.072 177.638 176.600 -0.056 0.000 1.046 197 K CA 1.315 57.566 56.287 -0.059 0.000 0.938 197 K CB 0.002 32.459 32.500 -0.071 0.000 0.737 197 K HN 0.086 nan 8.250 nan 0.000 0.458 198 N N -0.213 118.473 118.700 -0.023 0.000 2.254 198 N HA -0.048 4.692 4.740 0.001 0.000 0.190 198 N C -0.675 174.860 175.510 0.041 0.000 1.107 198 N CA 0.024 53.075 53.050 0.001 0.000 0.869 198 N CB 0.181 38.682 38.487 0.024 0.000 0.983 198 N HN 0.164 nan 8.380 nan 0.000 0.487 199 Y N 3.012 123.222 120.300 -0.150 0.000 2.584 199 Y HA 0.366 4.917 4.550 0.001 0.000 0.351 199 Y C 0.268 176.064 175.900 -0.172 0.000 1.030 199 Y CA -1.662 56.319 58.100 -0.199 0.000 1.332 199 Y CB -0.584 37.693 38.460 -0.305 0.000 1.148 199 Y HN -0.045 nan 8.280 nan 0.000 0.528 200 A N 6.159 129.051 122.820 0.120 0.000 2.425 200 A HA 0.187 4.507 4.320 0.001 0.000 0.242 200 A C -0.564 177.059 177.584 0.065 0.000 1.077 200 A CA -0.388 51.674 52.037 0.042 0.000 0.781 200 A CB 0.196 19.160 19.000 -0.060 0.000 1.020 200 A HN 0.887 nan 8.150 nan 0.000 0.494 201 W N 0.262 121.585 121.300 0.039 0.000 2.313 201 W HA 0.490 5.151 4.660 0.001 0.000 0.328 201 W C 0.858 177.107 176.519 -0.451 0.000 1.197 201 W CA 0.344 57.510 57.345 -0.298 0.000 1.235 201 W CB 1.247 30.375 29.460 -0.553 0.000 1.158 201 W HN 0.921 nan 8.180 nan 0.000 0.578 202 G N 1.100 109.718 108.800 -0.303 0.000 2.437 202 G HA2 0.554 4.515 3.960 0.001 0.000 0.319 202 G HA3 0.554 4.515 3.960 0.001 0.000 0.319 202 G C -2.214 172.302 174.900 -0.641 0.000 1.158 202 G CA -0.480 44.147 45.100 -0.788 0.000 0.899 202 G HN 0.417 nan 8.290 nan 0.000 0.502 203 Y N -0.444 119.754 120.300 -0.170 0.000 2.373 203 Y HA 0.563 5.113 4.550 0.001 0.000 0.336 203 Y C 0.386 176.266 175.900 -0.033 0.000 0.979 203 Y CA -0.804 57.252 58.100 -0.073 0.000 1.080 203 Y CB 2.454 40.876 38.460 -0.063 0.000 1.190 203 Y HN 0.487 nan 8.280 nan 0.000 0.446 204 R N 2.517 123.065 120.500 0.079 0.000 2.476 204 R HA 0.300 4.641 4.340 0.001 0.000 0.305 204 R C -0.669 175.666 176.300 0.059 0.000 0.965 204 R CA -0.380 55.760 56.100 0.066 0.000 0.867 204 R CB 0.794 31.119 30.300 0.042 0.000 1.176 204 R HN 0.745 nan 8.270 nan 0.000 0.447 205 E N 2.449 122.683 120.200 0.057 0.000 2.586 205 E HA -0.225 4.125 4.350 0.001 0.000 0.259 205 E C 0.506 177.132 176.600 0.042 0.000 1.107 205 E CA 1.447 57.870 56.400 0.038 0.000 0.754 205 E CB -1.495 28.218 29.700 0.022 0.000 1.335 205 E HN 1.174 nan 8.360 nan 0.000 0.411 206 G N -0.834 108.013 108.800 0.079 0.000 2.162 206 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 206 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 206 G C 0.098 175.091 174.900 0.156 0.000 0.976 206 G CA 0.820 45.974 45.100 0.090 0.000 0.655 206 G HN 0.141 nan 8.290 nan 0.000 0.533 207 K N 1.015 121.485 120.400 0.116 0.000 2.206 207 K HA 0.479 4.800 4.320 0.001 0.000 0.264 207 K C -2.540 173.967 176.600 -0.154 0.000 0.967 207 K CA -2.270 54.018 56.287 0.003 0.000 0.844 207 K CB 2.451 34.919 32.500 -0.054 0.000 1.099 207 K HN 0.129 nan 8.250 nan 0.000 0.441 208 P HA 0.091 nan 4.420 nan 0.000 0.271 208 P C -0.399 176.585 177.300 -0.527 0.000 1.220 208 P CA -0.306 62.294 63.100 -0.833 0.000 0.768 208 P CB 0.775 31.768 31.700 -1.179 0.000 0.848 209 V N 0.687 120.441 119.914 -0.266 0.000 3.012 209 V HA 0.572 4.693 4.120 0.001 0.000 0.307 209 V C -1.213 175.003 176.094 0.204 0.000 1.166 209 V CA -0.869 61.426 62.300 -0.007 0.000 0.974 209 V CB 1.974 33.799 31.823 0.004 0.000 1.040 209 V HN 0.595 nan 8.190 nan 0.000 0.428 210 H N 0.788 120.015 119.070 0.261 0.000 2.622 210 H HA 0.691 5.247 4.556 0.001 0.000 0.363 210 H C -0.443 175.000 175.328 0.191 0.000 1.151 210 H CA -0.938 55.226 56.048 0.193 0.000 1.184 210 H CB 2.309 32.080 29.762 0.015 0.000 1.643 210 H HN 0.830 nan 8.280 nan 0.000 0.531 211 V N 2.574 122.694 119.914 0.343 0.000 2.788 211 V HA -0.017 4.104 4.120 0.001 0.000 0.307 211 V C -0.151 176.067 176.094 0.208 0.000 1.069 211 V CA 0.490 62.939 62.300 0.248 0.000 1.173 211 V CB 0.809 32.779 31.823 0.245 0.000 0.925 211 V HN 0.750 nan 8.190 nan 0.000 0.492 212 S N 6.650 122.453 115.700 0.172 0.000 2.646 212 S HA 0.549 5.020 4.470 0.001 0.000 0.276 212 S C -2.338 172.345 174.600 0.139 0.000 1.222 212 S CA -0.738 57.545 58.200 0.138 0.000 1.014 212 S CB 1.296 64.560 63.200 0.105 0.000 0.991 212 S HN 0.822 nan 8.310 nan 0.000 0.533 213 P HA 0.440 nan 4.420 nan 0.000 0.269 213 P C -0.261 177.092 177.300 0.088 0.000 1.209 213 P CA -0.008 63.136 63.100 0.073 0.000 0.776 213 P CB 0.433 32.157 31.700 0.041 0.000 0.876 214 G N 0.597 109.445 108.800 0.080 0.000 2.677 214 G HA2 0.324 4.284 3.960 0.001 0.000 0.291 214 G HA3 0.324 4.284 3.960 0.001 0.000 0.291 214 G C -1.524 173.392 174.900 0.027 0.000 1.435 214 G CA -0.574 44.584 45.100 0.096 0.000 0.826 214 G HN 0.283 nan 8.290 nan 0.000 0.491 215 Q N 0.584 120.397 119.800 0.022 0.000 2.300 215 Q HA 0.161 4.502 4.340 0.001 0.000 0.280 215 Q C 1.119 177.094 176.000 -0.041 0.000 1.033 215 Q CA 0.163 55.961 55.803 -0.008 0.000 0.903 215 Q CB 0.764 29.503 28.738 0.001 0.000 1.195 215 Q HN 0.665 nan 8.270 nan 0.000 0.386 216 L N 1.806 122.970 121.223 -0.099 0.000 3.839 216 L HA -0.331 4.009 4.340 0.001 0.000 0.416 216 L C 0.927 177.601 176.870 -0.326 0.000 1.195 216 L CA 0.636 55.365 54.840 -0.185 0.000 0.946 216 L CB -1.425 40.579 42.059 -0.092 0.000 1.891 216 L HN 0.669 nan 8.230 nan 0.000 0.963 217 D N 0.111 120.275 120.400 -0.394 0.000 2.097 217 D HA -0.131 4.510 4.640 0.001 0.000 0.197 217 D C 1.975 177.858 176.300 -0.694 0.000 0.984 217 D CA 1.360 54.865 54.000 -0.825 0.000 0.826 217 D CB -0.098 40.377 40.800 -0.541 0.000 0.973 217 D HN 0.419 nan 8.370 nan 0.000 0.460 218 A N 0.871 123.451 122.820 -0.399 0.000 1.908 218 A HA -0.243 4.077 4.320 0.001 0.000 0.218 218 A C 2.133 179.544 177.584 -0.287 0.000 1.181 218 A CA 2.067 53.948 52.037 -0.260 0.000 0.627 218 A CB -0.756 18.178 19.000 -0.110 0.000 0.818 218 A HN 0.222 nan 8.150 nan 0.000 0.445 219 E N -0.398 119.471 120.200 -0.551 0.000 2.150 219 E HA 0.053 4.403 4.350 0.001 0.000 0.193 219 E C 2.003 178.478 176.600 -0.208 0.000 0.985 219 E CA 1.399 57.447 56.400 -0.587 0.000 0.814 219 E CB -0.247 29.020 29.700 -0.721 0.000 0.752 219 E HN 0.617 nan 8.360 nan 0.000 0.466 220 A N -0.626 122.053 122.820 -0.235 0.000 2.035 220 A HA 0.114 4.434 4.320 0.001 0.000 0.208 220 A C 0.971 178.606 177.584 0.085 0.000 1.206 220 A CA 0.653 52.666 52.037 -0.041 0.000 0.773 220 A CB 0.032 19.064 19.000 0.053 0.000 0.878 220 A HN 0.428 nan 8.150 nan 0.000 0.469 221 Y N -4.604 115.710 120.300 0.023 0.000 3.022 221 Y HA 0.452 5.002 4.550 0.000 0.000 0.275 221 Y C 0.923 176.830 175.900 0.012 0.000 1.071 221 Y CA -0.150 57.975 58.100 0.042 0.000 1.276 221 Y CB -0.304 38.194 38.460 0.063 0.000 1.325 221 Y HN 0.009 nan 8.280 nan 0.000 0.594 222 G N 0.936 109.630 108.800 -0.175 0.000 3.233 222 G HA2 0.344 4.304 3.960 0.001 0.000 0.234 222 G HA3 0.344 4.304 3.960 0.001 0.000 0.234 222 G C -0.134 174.698 174.900 -0.114 0.000 1.137 222 G CA 0.069 45.102 45.100 -0.112 0.000 0.763 222 G HN 0.112 nan 8.290 nan 0.000 0.549 223 V N 0.510 120.343 119.914 -0.134 0.000 2.686 223 V HA 0.377 4.497 4.120 0.001 0.000 0.295 223 V C -0.103 175.865 176.094 -0.211 0.000 1.055 223 V CA -0.271 61.886 62.300 -0.237 0.000 1.050 223 V CB 1.441 33.007 31.823 -0.428 0.000 0.984 223 V HN 0.084 nan 8.190 nan 0.000 0.482 224 K N 2.191 122.447 120.400 -0.239 0.000 2.259 224 K HA 0.786 5.107 4.320 0.001 0.000 0.252 224 K C -0.549 175.961 176.600 -0.150 0.000 0.936 224 K CA -0.152 56.006 56.287 -0.216 0.000 0.810 224 K CB 1.969 34.251 32.500 -0.364 0.000 1.143 224 K HN 0.751 nan 8.250 nan 0.000 0.427 225 S N 0.263 115.939 115.700 -0.040 0.000 2.615 225 S HA 0.632 5.102 4.470 0.001 0.000 0.269 225 S C -1.276 173.417 174.600 0.155 0.000 1.161 225 S CA -0.700 57.504 58.200 0.007 0.000 0.817 225 S CB 0.800 63.971 63.200 -0.048 0.000 1.131 225 S HN 0.617 nan 8.310 nan 0.000 0.467 226 S N 0.781 116.564 115.700 0.139 0.000 2.713 226 S HA 0.541 5.011 4.470 0.001 0.000 0.283 226 S C 1.107 175.784 174.600 0.128 0.000 1.161 226 S CA -0.121 58.180 58.200 0.167 0.000 0.999 226 S CB 1.015 64.239 63.200 0.040 0.000 1.039 226 S HN 0.958 nan 8.310 nan 0.000 0.548 227 V N 1.116 121.093 119.914 0.105 0.000 2.515 227 V HA -0.062 4.059 4.120 0.001 0.000 0.250 227 V C 1.928 178.014 176.094 -0.014 0.000 1.058 227 V CA 1.615 63.959 62.300 0.073 0.000 1.064 227 V CB -0.937 30.940 31.823 0.090 0.000 0.675 227 V HN 0.848 nan 8.190 nan 0.000 0.461 228 I N -0.025 120.416 120.570 -0.216 0.000 2.202 228 I HA -0.176 3.994 4.170 0.001 0.000 0.242 228 I C 2.219 178.330 176.117 -0.010 0.000 1.091 228 I CA 1.899 63.006 61.300 -0.321 0.000 1.368 228 I CB -0.484 37.260 38.000 -0.427 0.000 1.058 228 I HN 0.310 nan 8.210 nan 0.000 0.410 229 D N 0.433 120.854 120.400 0.034 0.000 2.144 229 D HA -0.143 4.498 4.640 0.001 0.000 0.200 229 D C 2.200 178.623 176.300 0.204 0.000 0.978 229 D CA 1.143 55.208 54.000 0.108 0.000 0.833 229 D CB -0.077 40.764 40.800 0.068 0.000 0.961 229 D HN 0.133 nan 8.370 nan 0.000 0.470 230 M N 0.197 119.922 119.600 0.209 0.000 2.296 230 M HA 0.040 4.520 4.480 0.001 0.000 0.265 230 M C 2.145 178.628 176.300 0.304 0.000 1.064 230 M CA 0.565 56.049 55.300 0.307 0.000 1.109 230 M CB -0.973 31.785 32.600 0.264 0.000 1.396 230 M HN -0.018 nan 8.290 nan 0.000 0.430 231 A N 0.290 123.260 122.820 0.251 0.000 1.898 231 A HA -0.139 4.182 4.320 0.001 0.000 0.216 231 A C 2.359 180.043 177.584 0.168 0.000 1.181 231 A CA 1.268 53.443 52.037 0.231 0.000 0.620 231 A CB -0.495 18.723 19.000 0.363 0.000 0.819 231 A HN 0.435 nan 8.150 nan 0.000 0.442 232 R N -1.635 118.982 120.500 0.195 0.000 2.092 232 R HA -0.153 4.187 4.340 0.001 0.000 0.231 232 R C 2.177 178.599 176.300 0.203 0.000 1.119 232 R CA 1.349 57.551 56.100 0.169 0.000 0.970 232 R CB -0.382 30.023 30.300 0.174 0.000 0.864 232 R HN 0.868 nan 8.270 nan 0.000 0.440 233 W N 1.090 122.418 121.300 0.046 0.000 2.358 233 W HA -0.185 4.475 4.660 0.001 0.000 0.303 233 W C 1.540 178.015 176.519 -0.074 0.000 1.208 233 W CA 1.125 58.476 57.345 0.010 0.000 1.274 233 W CB 0.022 29.520 29.460 0.063 0.000 1.138 233 W HN -0.124 nan 8.180 nan 0.000 0.515 234 V N 1.396 121.274 119.914 -0.061 0.000 2.295 234 V HA -0.343 3.777 4.120 0.001 0.000 0.246 234 V C 2.399 178.137 176.094 -0.594 0.000 1.049 234 V CA 2.299 64.345 62.300 -0.422 0.000 1.024 234 V CB -1.022 30.688 31.823 -0.187 0.000 0.648 234 V HN 0.236 nan 8.190 nan 0.000 0.447 235 Q N -0.131 119.491 119.800 -0.297 0.000 2.096 235 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 235 Q C 2.408 178.269 176.000 -0.233 0.000 0.982 235 Q CA 1.845 57.482 55.803 -0.276 0.000 0.850 235 Q CB -0.447 28.193 28.738 -0.164 0.000 0.901 235 Q HN 0.674 nan 8.270 nan 0.000 0.422 236 A N 1.144 123.881 122.820 -0.139 0.000 1.933 236 A HA -0.204 4.117 4.320 0.001 0.000 0.218 236 A C 1.627 179.015 177.584 -0.326 0.000 1.175 236 A CA 1.808 53.796 52.037 -0.082 0.000 0.628 236 A CB -0.475 18.458 19.000 -0.111 0.000 0.814 236 A HN 0.332 nan 8.150 nan 0.000 0.444 237 N N -1.315 117.006 118.700 -0.631 0.000 2.300 237 N HA 0.010 4.751 4.740 0.001 0.000 0.179 237 N C 1.649 176.740 175.510 -0.697 0.000 1.016 237 N CA 1.262 53.888 53.050 -0.706 0.000 0.876 237 N CB -0.244 37.688 38.487 -0.925 0.000 0.979 237 N HN 0.585 nan 8.380 nan 0.000 0.432 238 M N -0.049 118.988 119.600 -0.938 0.000 2.132 238 M HA -0.068 4.413 4.480 0.001 0.000 0.263 238 M C -0.600 175.527 176.300 -0.289 0.000 1.065 238 M CA 1.403 56.304 55.300 -0.665 0.000 1.122 238 M CB 0.463 32.657 32.600 -0.677 0.000 1.365 238 M HN -0.120 nan 8.290 nan 0.000 0.411 239 D N -0.301 119.955 120.400 -0.239 0.000 2.323 239 D HA 0.365 5.005 4.640 0.001 0.000 0.242 239 D C -0.512 175.796 176.300 0.013 0.000 1.347 239 D CA 0.052 53.983 54.000 -0.115 0.000 0.988 239 D CB 1.358 42.081 40.800 -0.128 0.000 1.314 239 D HN 0.256 nan 8.370 nan 0.000 0.564 240 A N 2.336 125.139 122.820 -0.029 0.000 2.302 240 A HA 0.084 4.404 4.320 0.001 0.000 0.219 240 A C 1.837 179.408 177.584 -0.020 0.000 1.243 240 A CA 0.685 52.695 52.037 -0.046 0.000 0.856 240 A CB -0.342 18.594 19.000 -0.107 0.000 0.893 240 A HN 0.495 nan 8.150 nan 0.000 0.491 241 S N 0.753 116.485 115.700 0.054 0.000 2.442 241 S HA -0.213 4.257 4.470 0.001 0.000 0.236 241 S C 1.684 176.319 174.600 0.059 0.000 1.007 241 S CA 1.288 59.506 58.200 0.031 0.000 0.965 241 S CB -0.729 62.482 63.200 0.018 0.000 0.773 241 S HN 0.871 nan 8.310 nan 0.000 0.504 242 H N 0.280 119.310 119.070 -0.067 0.000 2.553 242 H HA 0.358 4.914 4.556 0.001 0.000 0.265 242 H C 0.164 175.464 175.328 -0.047 0.000 0.964 242 H CA -0.193 55.821 56.048 -0.055 0.000 1.156 242 H CB -0.941 28.785 29.762 -0.060 0.000 1.411 242 H HN 0.270 nan 8.280 nan 0.000 0.558 243 V N 3.711 123.329 119.914 -0.493 0.000 2.479 243 V HA -0.053 4.067 4.120 0.001 0.000 0.281 243 V C 1.298 177.286 176.094 -0.176 0.000 1.031 243 V CA 0.012 62.078 62.300 -0.391 0.000 1.038 243 V CB 1.542 33.172 31.823 -0.322 0.000 0.981 243 V HN 0.397 nan 8.190 nan 0.000 0.478 244 Q N 2.484 122.206 119.800 -0.130 0.000 2.049 244 Q HA -0.087 4.253 4.340 0.001 0.000 0.198 244 Q C 0.902 176.866 176.000 -0.059 0.000 0.971 244 Q CA 0.757 56.516 55.803 -0.074 0.000 0.833 244 Q CB 0.131 28.837 28.738 -0.055 0.000 0.896 244 Q HN 0.770 nan 8.270 nan 0.000 0.434 245 E N 1.877 122.042 120.200 -0.060 0.000 2.265 245 E HA -0.029 4.321 4.350 0.001 0.000 0.272 245 E C 0.631 177.207 176.600 -0.040 0.000 1.067 245 E CA 0.036 56.410 56.400 -0.043 0.000 0.900 245 E CB 0.554 30.232 29.700 -0.037 0.000 1.017 245 E HN -0.092 nan 8.360 nan 0.000 0.431 246 K N 2.278 122.660 120.400 -0.031 0.000 2.020 246 K HA -0.164 4.157 4.320 0.001 0.000 0.212 246 K C 1.863 178.452 176.600 -0.018 0.000 1.050 246 K CA 2.149 58.421 56.287 -0.025 0.000 0.929 246 K CB -1.049 31.440 32.500 -0.018 0.000 0.714 246 K HN 0.720 nan 8.250 nan 0.000 0.443 247 T N -0.067 114.480 114.554 -0.012 0.000 2.915 247 T HA -0.092 4.258 4.350 0.001 0.000 0.269 247 T C 1.928 176.630 174.700 0.002 0.000 1.071 247 T CA 0.828 62.927 62.100 -0.002 0.000 1.132 247 T CB -0.236 68.632 68.868 -0.001 0.000 0.878 247 T HN 0.036 nan 8.240 nan 0.000 0.479 248 L N 1.234 122.454 121.223 -0.006 0.000 2.072 248 L HA 0.109 4.449 4.340 0.001 0.000 0.205 248 L C 2.785 179.647 176.870 -0.014 0.000 1.079 248 L CA 1.834 56.675 54.840 0.001 0.000 0.752 248 L CB -1.077 40.979 42.059 -0.006 0.000 0.906 248 L HN 0.392 nan 8.230 nan 0.000 0.436 249 Q N -0.879 118.898 119.800 -0.038 0.000 2.096 249 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 249 Q C 2.144 178.128 176.000 -0.028 0.000 0.982 249 Q CA 2.240 58.011 55.803 -0.054 0.000 0.850 249 Q CB -0.152 28.549 28.738 -0.061 0.000 0.901 249 Q HN 0.682 nan 8.270 nan 0.000 0.422 250 Q N -0.669 119.125 119.800 -0.010 0.000 2.119 250 Q HA -0.080 4.260 4.340 0.001 0.000 0.201 250 Q C 2.083 178.101 176.000 0.030 0.000 0.972 250 Q CA 1.127 56.934 55.803 0.007 0.000 0.847 250 Q CB -0.196 28.548 28.738 0.010 0.000 0.903 250 Q HN 0.576 nan 8.270 nan 0.000 0.433 251 G N 1.007 109.830 108.800 0.039 0.000 2.422 251 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 251 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 251 G C 1.412 176.364 174.900 0.088 0.000 1.146 251 G CA 0.534 45.678 45.100 0.074 0.000 0.769 251 G HN 0.212 nan 8.290 nan 0.000 0.547 252 I N 0.522 121.118 120.570 0.044 0.000 2.179 252 I HA -0.138 4.033 4.170 0.001 0.000 0.242 252 I C 2.760 178.895 176.117 0.032 0.000 1.088 252 I CA 1.044 62.356 61.300 0.019 0.000 1.357 252 I CB -0.111 37.842 38.000 -0.078 0.000 1.051 252 I HN 0.112 nan 8.210 nan 0.000 0.409 253 E N 0.757 120.964 120.200 0.012 0.000 2.077 253 E HA -0.185 4.166 4.350 0.001 0.000 0.193 253 E C 2.339 178.971 176.600 0.055 0.000 0.989 253 E CA 1.184 57.589 56.400 0.010 0.000 0.800 253 E CB -0.404 29.292 29.700 -0.007 0.000 0.746 253 E HN 0.507 nan 8.360 nan 0.000 0.452 254 L N 0.473 121.751 121.223 0.092 0.000 2.131 254 L HA -0.140 4.201 4.340 0.001 0.000 0.210 254 L C 2.390 179.413 176.870 0.255 0.000 1.092 254 L CA 1.002 55.937 54.840 0.158 0.000 0.759 254 L CB -0.483 41.678 42.059 0.169 0.000 0.903 254 L HN 0.052 nan 8.230 nan 0.000 0.435 255 A N -0.920 122.046 122.820 0.243 0.000 2.121 255 A HA -0.166 4.154 4.320 0.001 0.000 0.218 255 A C 2.004 179.812 177.584 0.374 0.000 1.154 255 A CA 1.080 53.319 52.037 0.336 0.000 0.679 255 A CB -0.212 19.021 19.000 0.388 0.000 0.795 255 A HN 0.494 nan 8.150 nan 0.000 0.458 256 Q N -0.270 119.664 119.800 0.222 0.000 2.219 256 Q HA 0.215 4.556 4.340 0.001 0.000 0.209 256 Q C -0.152 175.879 176.000 0.051 0.000 0.854 256 Q CA -0.323 55.556 55.803 0.127 0.000 0.960 256 Q CB 0.543 29.275 28.738 -0.010 0.000 1.116 256 Q HN 0.479 nan 8.270 nan 0.000 0.500 257 S N 0.825 116.544 115.700 0.031 0.000 2.585 257 S HA 0.238 4.708 4.470 0.001 0.000 0.273 257 S C 0.037 174.457 174.600 -0.300 0.000 1.339 257 S CA -0.159 57.902 58.200 -0.231 0.000 1.028 257 S CB 0.559 63.478 63.200 -0.469 0.000 0.906 257 S HN 0.233 nan 8.310 nan 0.000 0.528 258 R N 1.510 121.809 120.500 -0.335 0.000 2.198 258 R HA 0.243 4.584 4.340 0.001 0.000 0.339 258 R C -0.386 175.745 176.300 -0.282 0.000 1.020 258 R CA -0.133 55.889 56.100 -0.131 0.000 0.864 258 R CB 0.413 30.663 30.300 -0.083 0.000 1.105 258 R HN 0.686 nan 8.270 nan 0.000 0.463 259 Y N 0.674 121.002 120.300 0.047 0.000 2.503 259 Y HA 0.143 4.693 4.550 0.001 0.000 0.277 259 Y C 0.049 175.638 175.900 -0.518 0.000 1.102 259 Y CA 0.190 58.162 58.100 -0.212 0.000 1.261 259 Y CB 0.541 38.926 38.460 -0.124 0.000 1.096 259 Y HN 0.466 nan 8.280 nan 0.000 0.546 260 W N -0.514 120.950 121.300 0.273 0.000 3.167 260 W HA 0.554 5.215 4.660 0.001 0.000 0.324 260 W C -0.750 175.856 176.519 0.145 0.000 1.230 260 W CA -1.353 56.105 57.345 0.188 0.000 1.184 260 W CB 1.050 30.609 29.460 0.165 0.000 1.414 260 W HN -0.509 nan 8.180 nan 0.000 0.551 261 R N 2.675 123.338 120.500 0.272 0.000 2.437 261 R HA 0.638 4.979 4.340 0.001 0.000 0.310 261 R C -1.301 174.995 176.300 -0.007 0.000 0.955 261 R CA -0.496 55.568 56.100 -0.059 0.000 0.851 261 R CB 0.780 30.975 30.300 -0.176 0.000 1.161 261 R HN 0.480 nan 8.270 nan 0.000 0.446 262 I N 5.378 125.904 120.570 -0.074 0.000 2.495 262 I HA 0.318 4.488 4.170 0.001 0.000 0.277 262 I C 1.009 177.075 176.117 -0.085 0.000 1.045 262 I CA -0.083 61.197 61.300 -0.034 0.000 1.135 262 I CB 0.197 38.205 38.000 0.014 0.000 1.241 262 I HN 1.034 nan 8.210 nan 0.000 0.469 263 G N 6.824 115.572 108.800 -0.086 0.000 2.561 263 G HA2 -0.278 3.682 3.960 0.001 0.000 0.289 263 G HA3 -0.278 3.682 3.960 0.001 0.000 0.289 263 G C 0.353 175.169 174.900 -0.139 0.000 1.169 263 G CA 0.442 45.491 45.100 -0.086 0.000 0.980 263 G HN 0.463 nan 8.290 nan 0.000 0.550 264 D N 1.371 121.701 120.400 -0.116 0.000 2.363 264 D HA 0.308 4.948 4.640 0.001 0.000 0.214 264 D C 1.207 177.419 176.300 -0.146 0.000 1.093 264 D CA 0.830 54.756 54.000 -0.123 0.000 0.837 264 D CB 0.111 40.886 40.800 -0.041 0.000 0.948 264 D HN 0.616 nan 8.370 nan 0.000 0.507 265 M N -0.813 118.692 119.600 -0.158 0.000 2.423 265 M HA 0.516 4.997 4.480 0.001 0.000 0.335 265 M C -1.158 175.037 176.300 -0.175 0.000 1.177 265 M CA -0.600 54.683 55.300 -0.027 0.000 1.038 265 M CB 1.218 33.877 32.600 0.099 0.000 1.641 265 M HN -0.276 nan 8.290 nan 0.000 0.455 266 Y N 0.405 120.814 120.300 0.182 0.000 2.364 266 Y HA 0.574 5.125 4.550 0.001 0.000 0.340 266 Y C -0.377 175.686 175.900 0.270 0.000 0.975 266 Y CA -0.611 57.611 58.100 0.203 0.000 1.089 266 Y CB 1.766 40.311 38.460 0.143 0.000 1.192 266 Y HN 0.684 nan 8.280 nan 0.000 0.454 267 Q N 1.951 122.028 119.800 0.461 0.000 2.296 267 Q HA 0.575 4.915 4.340 0.001 0.000 0.257 267 Q C -0.021 176.289 176.000 0.516 0.000 0.942 267 Q CA -0.165 55.919 55.803 0.470 0.000 0.939 267 Q CB 1.161 30.188 28.738 0.482 0.000 1.198 267 Q HN 0.903 nan 8.270 nan 0.000 0.429 268 G N 2.749 111.825 108.800 0.461 0.000 2.890 268 G HA2 0.498 4.458 3.960 0.001 0.000 0.189 268 G HA3 0.498 4.458 3.960 0.001 0.000 0.189 268 G C -0.983 174.106 174.900 0.315 0.000 1.342 268 G CA -0.835 44.567 45.100 0.505 0.000 1.026 268 G HN 0.583 nan 8.290 nan 0.000 0.579 269 L N 1.250 122.628 121.223 0.259 0.000 2.270 269 L HA 0.452 4.792 4.340 0.001 0.000 0.286 269 L C 1.365 178.296 176.870 0.102 0.000 1.059 269 L CA 0.463 55.321 54.840 0.030 0.000 0.839 269 L CB 0.453 42.518 42.059 0.010 0.000 1.221 269 L HN 1.055 nan 8.230 nan 0.000 0.431 270 G N 2.164 110.998 108.800 0.056 0.000 3.909 270 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 270 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 270 G C 0.008 174.980 174.900 0.121 0.000 1.404 270 G CA -0.223 44.909 45.100 0.053 0.000 0.905 270 G HN 0.509 nan 8.290 nan 0.000 0.589 271 W N 2.407 123.844 121.300 0.228 0.000 2.137 271 W HA 0.566 5.227 4.660 0.001 0.000 0.344 271 W C 0.829 177.503 176.519 0.258 0.000 1.286 271 W CA -0.120 57.357 57.345 0.220 0.000 1.240 271 W CB 0.400 29.955 29.460 0.158 0.000 1.141 271 W HN 0.324 nan 8.180 nan 0.000 0.579 272 E N 1.630 122.195 120.200 0.608 0.000 2.256 272 E HA 0.560 4.911 4.350 0.001 0.000 0.267 272 E C -0.876 176.015 176.600 0.485 0.000 0.892 272 E CA -1.157 55.555 56.400 0.519 0.000 0.775 272 E CB 1.819 31.819 29.700 0.501 0.000 1.207 272 E HN 0.171 nan 8.360 nan 0.000 0.420 273 M N 1.909 121.743 119.600 0.391 0.000 2.550 273 M HA 0.477 4.957 4.480 0.001 0.000 0.292 273 M C -1.475 175.033 176.300 0.345 0.000 1.221 273 M CA -0.396 55.072 55.300 0.281 0.000 0.873 273 M CB 1.738 34.441 32.600 0.172 0.000 1.727 273 M HN 0.304 nan 8.290 nan 0.000 0.459 274 L N 1.308 122.697 121.223 0.276 0.000 2.371 274 L HA 0.587 4.927 4.340 0.001 0.000 0.262 274 L C -0.402 176.626 176.870 0.264 0.000 1.006 274 L CA -0.653 54.361 54.840 0.290 0.000 0.818 274 L CB 1.959 44.107 42.059 0.149 0.000 1.354 274 L HN 0.606 nan 8.230 nan 0.000 0.415 275 N N 0.814 119.662 118.700 0.246 0.000 2.479 275 N HA 0.053 4.794 4.740 0.001 0.000 0.257 275 N C -1.225 174.434 175.510 0.248 0.000 1.232 275 N CA -0.015 53.147 53.050 0.187 0.000 0.920 275 N CB 1.012 39.578 38.487 0.133 0.000 1.105 275 N HN 0.520 nan 8.380 nan 0.000 0.444 276 W N 4.131 125.477 121.300 0.077 0.000 2.632 276 W HA 0.376 5.036 4.660 0.001 0.000 0.328 276 W C -2.310 174.254 176.519 0.075 0.000 1.044 276 W CA -1.520 55.890 57.345 0.109 0.000 1.225 276 W CB 1.287 30.832 29.460 0.141 0.000 1.396 276 W HN 0.404 nan 8.180 nan 0.000 0.499 277 P HA 0.326 nan 4.420 nan 0.000 0.274 277 P C -1.052 175.962 177.300 -0.476 0.000 1.256 277 P CA 0.033 62.470 63.100 -1.105 0.000 0.795 277 P CB 1.696 32.869 31.700 -0.879 0.000 1.038 278 L N -2.316 118.626 121.223 -0.469 0.000 2.502 278 L HA 0.720 5.061 4.340 0.001 0.000 0.253 278 L C -0.797 175.898 176.870 -0.291 0.000 1.070 278 L CA -1.068 53.611 54.840 -0.268 0.000 0.871 278 L CB 0.862 42.800 42.059 -0.202 0.000 1.487 278 L HN 0.183 nan 8.230 nan 0.000 0.408 279 K N -0.065 120.125 120.400 -0.349 0.000 2.207 279 K HA 0.766 5.087 4.320 0.001 0.000 0.255 279 K C 0.749 176.903 176.600 -0.745 0.000 0.941 279 K CA -0.262 55.778 56.287 -0.411 0.000 0.825 279 K CB 2.002 34.353 32.500 -0.248 0.000 1.119 279 K HN 0.794 nan 8.250 nan 0.000 0.430 280 A N 2.507 124.666 122.820 -1.102 0.000 1.927 280 A HA -0.297 4.023 4.320 0.001 0.000 0.220 280 A C 1.756 178.929 177.584 -0.686 0.000 1.185 280 A CA 2.411 53.643 52.037 -1.341 0.000 0.639 280 A CB -0.774 17.449 19.000 -1.296 0.000 0.820 280 A HN 1.039 nan 8.150 nan 0.000 0.451 281 D N 0.815 120.953 120.400 -0.437 0.000 2.133 281 D HA -0.241 4.400 4.640 0.001 0.000 0.195 281 D C 2.023 178.173 176.300 -0.249 0.000 0.997 281 D CA 2.260 56.093 54.000 -0.278 0.000 0.840 281 D CB -1.013 39.670 40.800 -0.196 0.000 0.947 281 D HN 0.573 nan 8.370 nan 0.000 0.452 282 S N 1.831 117.366 115.700 -0.274 0.000 2.359 282 S HA -0.215 4.255 4.470 0.001 0.000 0.224 282 S C 2.562 177.053 174.600 -0.182 0.000 1.035 282 S CA 1.755 59.831 58.200 -0.206 0.000 1.018 282 S CB -1.164 61.913 63.200 -0.206 0.000 0.876 282 S HN 0.648 nan 8.310 nan 0.000 0.448 283 I N -0.744 119.662 120.570 -0.272 0.000 2.406 283 I HA 0.101 4.272 4.170 0.001 0.000 0.249 283 I C 2.382 178.443 176.117 -0.092 0.000 1.122 283 I CA 0.806 62.014 61.300 -0.152 0.000 1.431 283 I CB -0.538 37.284 38.000 -0.297 0.000 1.087 283 I HN 0.187 nan 8.210 nan 0.000 0.424 284 I N 1.949 122.410 120.570 -0.182 0.000 2.163 284 I HA -0.268 3.902 4.170 0.001 0.000 0.240 284 I C 2.666 178.722 176.117 -0.102 0.000 1.081 284 I CA 1.737 62.956 61.300 -0.135 0.000 1.353 284 I CB -0.728 37.176 38.000 -0.160 0.000 1.054 284 I HN 0.413 nan 8.210 nan 0.000 0.407 285 N N 1.365 120.000 118.700 -0.109 0.000 2.188 285 N HA -0.137 4.604 4.740 0.001 0.000 0.184 285 N C 1.887 177.357 175.510 -0.065 0.000 1.018 285 N CA 1.575 54.575 53.050 -0.083 0.000 0.858 285 N CB -0.067 38.368 38.487 -0.087 0.000 0.989 285 N HN 0.378 nan 8.380 nan 0.000 0.426 286 G N -0.063 108.704 108.800 -0.055 0.000 2.471 286 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 286 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 286 G C 1.615 176.499 174.900 -0.026 0.000 1.125 286 G CA 1.101 46.187 45.100 -0.024 0.000 0.775 286 G HN 0.530 nan 8.290 nan 0.000 0.548 287 S N -0.473 115.204 115.700 -0.039 0.000 2.527 287 S HA 0.038 4.508 4.470 0.001 0.000 0.222 287 S C 0.740 175.285 174.600 -0.092 0.000 0.985 287 S CA -0.044 58.112 58.200 -0.073 0.000 0.921 287 S CB 0.008 63.149 63.200 -0.098 0.000 0.772 287 S HN 0.328 nan 8.310 nan 0.000 0.529 288 D N 1.619 121.973 120.400 -0.076 0.000 2.414 288 D HA 0.148 4.788 4.640 0.001 0.000 0.242 288 D C 0.530 176.788 176.300 -0.071 0.000 1.129 288 D CA 0.126 54.085 54.000 -0.068 0.000 0.885 288 D CB 1.379 42.146 40.800 -0.055 0.000 1.198 288 D HN 0.195 nan 8.370 nan 0.000 0.437 289 S N 2.903 118.563 115.700 -0.066 0.000 2.419 289 S HA -0.230 4.240 4.470 0.001 0.000 0.235 289 S C 1.728 176.300 174.600 -0.047 0.000 1.019 289 S CA 1.275 59.437 58.200 -0.064 0.000 0.982 289 S CB -0.099 63.073 63.200 -0.046 0.000 0.789 289 S HN 0.648 nan 8.310 nan 0.000 0.490 290 K N 0.749 121.125 120.400 -0.039 0.000 2.211 290 K HA -0.043 4.277 4.320 0.001 0.000 0.204 290 K C 1.485 178.065 176.600 -0.034 0.000 1.047 290 K CA 1.340 57.609 56.287 -0.029 0.000 0.935 290 K CB -0.187 32.296 32.500 -0.027 0.000 0.728 290 K HN 0.269 nan 8.250 nan 0.000 0.452 291 V N 0.799 120.686 119.914 -0.045 0.000 2.743 291 V HA 0.096 4.216 4.120 0.001 0.000 0.237 291 V C 2.441 178.500 176.094 -0.058 0.000 1.113 291 V CA 0.989 63.261 62.300 -0.046 0.000 1.141 291 V CB -0.012 31.783 31.823 -0.045 0.000 0.873 291 V HN 0.414 nan 8.190 nan 0.000 0.486 292 A N 0.132 122.902 122.820 -0.085 0.000 1.986 292 A HA -0.137 4.183 4.320 0.001 0.000 0.220 292 A C 1.980 179.473 177.584 -0.153 0.000 1.171 292 A CA 1.840 53.791 52.037 -0.144 0.000 0.640 292 A CB -0.492 18.385 19.000 -0.206 0.000 0.811 292 A HN 0.524 nan 8.150 nan 0.000 0.451 293 L N -1.255 119.914 121.223 -0.089 0.000 2.640 293 L HA 0.295 4.635 4.340 0.001 0.000 0.230 293 L C 1.107 177.985 176.870 0.013 0.000 1.123 293 L CA -0.117 54.707 54.840 -0.027 0.000 0.900 293 L CB -0.263 41.790 42.059 -0.009 0.000 1.146 293 L HN 0.352 nan 8.230 nan 0.000 0.484 294 A N 0.892 123.707 122.820 -0.008 0.000 2.351 294 A HA 0.633 4.953 4.320 0.001 0.000 0.257 294 A C 0.432 178.007 177.584 -0.015 0.000 1.087 294 A CA -0.112 51.925 52.037 -0.001 0.000 0.798 294 A CB 0.423 19.411 19.000 -0.021 0.000 1.033 294 A HN 0.213 nan 8.150 nan 0.000 0.488 295 A N 2.001 124.808 122.820 -0.022 0.000 2.347 295 A HA 0.580 4.901 4.320 0.001 0.000 0.287 295 A C -0.240 177.209 177.584 -0.224 0.000 1.199 295 A CA -0.095 51.855 52.037 -0.145 0.000 0.851 295 A CB -0.470 18.434 19.000 -0.160 0.000 1.118 295 A HN 0.755 nan 8.150 nan 0.000 0.525 296 L N 3.439 124.525 121.223 -0.229 0.000 2.354 296 L HA 0.464 4.804 4.340 0.001 0.000 0.264 296 L C -2.511 174.223 176.870 -0.227 0.000 1.008 296 L CA -2.512 52.214 54.840 -0.191 0.000 0.819 296 L CB 2.510 44.505 42.059 -0.105 0.000 1.339 296 L HN 0.360 nan 8.230 nan 0.000 0.420 297 P HA 0.091 nan 4.420 nan 0.000 0.268 297 P C -1.133 176.116 177.300 -0.086 0.000 1.204 297 P CA -0.030 62.979 63.100 -0.150 0.000 0.768 297 P CB 0.746 32.389 31.700 -0.095 0.000 0.842 298 A N 3.632 126.409 122.820 -0.071 0.000 2.288 298 A HA 0.491 4.811 4.320 0.001 0.000 0.320 298 A C -0.557 177.178 177.584 0.251 0.000 1.217 298 A CA -0.571 51.489 52.037 0.038 0.000 0.840 298 A CB 0.608 19.473 19.000 -0.224 0.000 1.179 298 A HN 0.343 nan 8.150 nan 0.000 0.504 299 V N 3.265 123.365 119.914 0.311 0.000 2.350 299 V HA 0.196 4.316 4.120 0.001 0.000 0.276 299 V C 0.577 176.900 176.094 0.382 0.000 1.028 299 V CA -0.497 61.974 62.300 0.285 0.000 0.860 299 V CB 1.062 32.970 31.823 0.142 0.000 0.990 299 V HN 1.011 nan 8.190 nan 0.000 0.453 300 E N 3.895 124.277 120.200 0.303 0.000 2.384 300 E HA 0.207 4.557 4.350 0.001 0.000 0.266 300 E C -0.972 175.529 176.600 -0.164 0.000 1.012 300 E CA -0.304 55.981 56.400 -0.191 0.000 0.901 300 E CB 1.142 30.699 29.700 -0.238 0.000 0.967 300 E HN 0.501 nan 8.360 nan 0.000 0.435 301 V N 5.481 125.220 119.914 -0.293 0.000 2.294 301 V HA 0.215 4.336 4.120 0.001 0.000 0.272 301 V C -0.366 175.604 176.094 -0.207 0.000 1.027 301 V CA -0.667 61.541 62.300 -0.153 0.000 0.823 301 V CB 0.623 32.390 31.823 -0.094 0.000 1.030 301 V HN 0.590 nan 8.190 nan 0.000 0.457 302 N N 5.847 124.465 118.700 -0.136 0.000 2.448 302 N HA 0.622 5.362 4.740 0.001 0.000 0.279 302 N C -2.098 173.370 175.510 -0.070 0.000 1.025 302 N CA -1.092 51.890 53.050 -0.114 0.000 0.898 302 N CB 2.182 40.610 38.487 -0.098 0.000 1.303 302 N HN 0.486 nan 8.380 nan 0.000 0.495 303 P HA 0.398 nan 4.420 nan 0.000 0.274 303 P C -2.798 174.423 177.300 -0.132 0.000 1.237 303 P CA -1.060 61.989 63.100 -0.085 0.000 0.793 303 P CB 0.127 31.791 31.700 -0.061 0.000 0.977 304 P HA -0.016 nan 4.420 nan 0.000 0.266 304 P C -0.216 176.930 177.300 -0.257 0.000 1.195 304 P CA 0.067 62.978 63.100 -0.314 0.000 0.768 304 P CB 0.420 31.782 31.700 -0.563 0.000 0.838 305 V N 5.960 125.726 119.914 -0.248 0.000 2.488 305 V HA 0.139 4.259 4.120 0.001 0.000 0.277 305 V C -1.778 174.192 176.094 -0.207 0.000 1.046 305 V CA -1.485 60.701 62.300 -0.190 0.000 0.986 305 V CB 0.380 32.098 31.823 -0.176 0.000 0.989 305 V HN 0.563 nan 8.190 nan 0.000 0.475 306 P HA 0.098 nan 4.420 nan 0.000 0.269 306 P C -0.207 177.022 177.300 -0.118 0.000 1.217 306 P CA -0.082 62.943 63.100 -0.126 0.000 0.783 306 P CB 0.406 32.054 31.700 -0.086 0.000 0.898 307 A N 2.383 125.147 122.820 -0.093 0.000 2.592 307 A HA 0.019 4.340 4.320 0.001 0.000 0.250 307 A C 0.135 177.666 177.584 -0.088 0.000 1.017 307 A CA 0.372 52.359 52.037 -0.083 0.000 0.794 307 A CB -0.849 18.114 19.000 -0.061 0.000 0.917 307 A HN 0.361 nan 8.150 nan 0.000 0.515 308 V N 5.121 124.973 119.914 -0.102 0.000 2.364 308 V HA 0.123 4.243 4.120 0.001 0.000 0.272 308 V C 1.473 177.525 176.094 -0.070 0.000 1.036 308 V CA -0.090 62.156 62.300 -0.091 0.000 0.880 308 V CB 1.099 32.849 31.823 -0.123 0.000 0.991 308 V HN 1.122 nan 8.190 nan 0.000 0.460 309 K N 4.538 124.906 120.400 -0.053 0.000 2.097 309 K HA -0.042 4.279 4.320 0.001 0.000 0.206 309 K C 1.265 177.846 176.600 -0.031 0.000 1.049 309 K CA 1.400 57.658 56.287 -0.049 0.000 0.933 309 K CB -0.011 32.464 32.500 -0.042 0.000 0.717 309 K HN 0.801 nan 8.250 nan 0.000 0.442 310 A N 1.367 124.199 122.820 0.020 0.000 3.048 310 A HA 0.218 4.538 4.320 0.001 0.000 0.264 310 A C -0.812 176.868 177.584 0.160 0.000 1.796 310 A CA -0.105 52.006 52.037 0.123 0.000 1.445 310 A CB -0.103 18.986 19.000 0.149 0.000 1.074 310 A HN 0.167 nan 8.150 nan 0.000 0.621 311 S N 0.362 116.115 115.700 0.087 0.000 2.595 311 S HA 0.567 5.038 4.470 0.001 0.000 0.281 311 S C -1.124 173.522 174.600 0.075 0.000 1.117 311 S CA -0.589 57.674 58.200 0.105 0.000 0.873 311 S CB 1.293 64.473 63.200 -0.033 0.000 1.108 311 S HN 0.683 nan 8.310 nan 0.000 0.477 312 W N 3.552 124.841 121.300 -0.019 0.000 2.294 312 W HA 0.591 5.251 4.660 0.001 0.000 0.314 312 W C -1.918 174.425 176.519 -0.293 0.000 1.044 312 W CA -0.568 56.704 57.345 -0.121 0.000 1.284 312 W CB 0.650 30.165 29.460 0.091 0.000 1.231 312 W HN 0.353 nan 8.180 nan 0.000 0.419 313 V N 7.709 127.180 119.914 -0.738 0.000 2.398 313 V HA 0.431 4.552 4.120 0.001 0.000 0.286 313 V C 0.012 175.703 176.094 -0.672 0.000 1.026 313 V CA -0.296 61.530 62.300 -0.790 0.000 0.868 313 V CB 1.166 32.031 31.823 -1.597 0.000 0.982 313 V HN 0.678 nan 8.190 nan 0.000 0.443 314 H N 2.553 121.575 119.070 -0.081 0.000 2.948 314 H HA 0.903 5.459 4.556 0.001 0.000 0.315 314 H C -1.299 174.310 175.328 0.468 0.000 1.360 314 H CA -1.309 54.826 56.048 0.145 0.000 1.125 314 H CB 2.264 32.149 29.762 0.206 0.000 1.844 314 H HN 0.434 nan 8.280 nan 0.000 0.529 315 K N 1.091 121.663 120.400 0.286 0.000 2.570 315 K HA 0.269 4.590 4.320 0.001 0.000 0.256 315 K C -1.428 175.306 176.600 0.224 0.000 0.939 315 K CA -0.096 56.294 56.287 0.171 0.000 0.833 315 K CB 2.191 34.755 32.500 0.106 0.000 1.318 315 K HN 0.919 nan 8.250 nan 0.000 0.433 316 T N -0.225 114.449 114.554 0.199 0.000 2.934 316 T HA 0.889 5.239 4.350 0.001 0.000 0.283 316 T C 0.202 174.999 174.700 0.162 0.000 1.005 316 T CA -0.599 61.643 62.100 0.237 0.000 1.041 316 T CB 1.696 70.611 68.868 0.077 0.000 1.042 316 T HN 0.653 nan 8.240 nan 0.000 0.505 317 G N 0.146 109.044 108.800 0.164 0.000 2.766 317 G HA2 0.569 4.529 3.960 0.001 0.000 0.297 317 G HA3 0.569 4.529 3.960 0.001 0.000 0.297 317 G C -1.379 173.614 174.900 0.156 0.000 1.431 317 G CA -0.803 44.396 45.100 0.166 0.000 1.042 317 G HN 0.839 nan 8.290 nan 0.000 0.542 318 S N -0.462 115.325 115.700 0.146 0.000 2.556 318 S HA 0.888 5.358 4.470 0.001 0.000 0.271 318 S C -0.011 174.677 174.600 0.146 0.000 1.135 318 S CA -0.440 57.850 58.200 0.151 0.000 0.858 318 S CB 2.199 65.452 63.200 0.088 0.000 1.114 318 S HN 1.309 nan 8.310 nan 0.000 0.468 319 T N -1.789 112.888 114.554 0.204 0.000 2.693 319 T HA 0.676 5.026 4.350 0.001 0.000 0.278 319 T C 1.319 176.128 174.700 0.181 0.000 0.994 319 T CA -0.185 62.018 62.100 0.172 0.000 1.033 319 T CB 0.711 69.736 68.868 0.262 0.000 1.342 319 T HN 0.586 nan 8.240 nan 0.000 0.538 320 G N -0.459 108.437 108.800 0.159 0.000 2.432 320 G HA2 0.204 4.164 3.960 0.001 0.000 0.219 320 G HA3 0.204 4.164 3.960 0.001 0.000 0.219 320 G C 1.134 176.128 174.900 0.156 0.000 1.135 320 G CA 0.577 45.755 45.100 0.130 0.000 0.767 320 G HN 1.156 nan 8.290 nan 0.000 0.550 321 G N -1.270 107.673 108.800 0.240 0.000 3.377 321 G HA2 0.485 4.446 3.960 0.001 0.000 0.257 321 G HA3 0.485 4.446 3.960 0.001 0.000 0.257 321 G C -0.379 174.521 174.900 -0.001 0.000 1.038 321 G CA -0.481 44.682 45.100 0.106 0.000 0.809 321 G HN 0.215 nan 8.290 nan 0.000 0.526 322 F N -0.457 119.632 119.950 0.232 0.000 2.588 322 F HA 0.675 5.202 4.527 0.000 0.000 0.314 322 F C 0.311 176.259 175.800 0.246 0.000 1.069 322 F CA -1.006 57.170 58.000 0.293 0.000 0.931 322 F CB 2.639 41.835 39.000 0.327 0.000 1.260 322 F HN 0.011 nan 8.300 nan 0.000 0.465 323 G N 0.848 109.933 108.800 0.475 0.000 2.723 323 G HA2 0.560 4.520 3.960 0.001 0.000 0.295 323 G HA3 0.560 4.520 3.960 0.001 0.000 0.295 323 G C -1.527 173.555 174.900 0.302 0.000 1.464 323 G CA -0.708 44.560 45.100 0.279 0.000 1.012 323 G HN 0.724 nan 8.290 nan 0.000 0.522 324 S N 1.073 116.916 115.700 0.238 0.000 2.599 324 S HA 0.861 5.331 4.470 0.001 0.000 0.294 324 S C -1.282 173.504 174.600 0.310 0.000 1.094 324 S CA -1.013 57.345 58.200 0.264 0.000 0.931 324 S CB 2.269 65.618 63.200 0.249 0.000 1.093 324 S HN 1.012 nan 8.310 nan 0.000 0.488 325 Y N 0.378 120.781 120.300 0.172 0.000 2.480 325 Y HA 0.531 5.081 4.550 0.001 0.000 0.329 325 Y C -1.634 174.417 175.900 0.252 0.000 1.127 325 Y CA -1.008 57.207 58.100 0.192 0.000 1.037 325 Y CB 1.717 40.287 38.460 0.184 0.000 1.320 325 Y HN 0.971 nan 8.280 nan 0.000 0.446 326 V N 1.994 121.741 119.914 -0.279 0.000 2.760 326 V HA 1.051 5.171 4.120 0.001 0.000 0.309 326 V C -1.178 174.706 176.094 -0.351 0.000 1.077 326 V CA -0.258 61.971 62.300 -0.117 0.000 0.910 326 V CB 1.117 33.112 31.823 0.287 0.000 1.008 326 V HN 1.209 nan 8.190 nan 0.000 0.424 327 A N 4.580 127.222 122.820 -0.296 0.000 2.547 327 A HA 1.029 5.350 4.320 0.001 0.000 0.297 327 A C -1.163 176.151 177.584 -0.450 0.000 1.056 327 A CA -0.523 51.202 52.037 -0.520 0.000 0.688 327 A CB 1.772 20.358 19.000 -0.690 0.000 1.282 327 A HN 2.180 nan 8.150 nan 0.000 0.400 328 F N -0.618 118.870 119.950 -0.770 0.000 2.668 328 F HA 0.779 5.306 4.527 0.001 0.000 0.309 328 F C -1.348 174.044 175.800 -0.681 0.000 1.117 328 F CA -1.276 56.337 58.000 -0.646 0.000 0.951 328 F CB 1.595 40.309 39.000 -0.478 0.000 1.323 328 F HN 0.291 nan 8.300 nan 0.000 0.451 329 V N 2.730 122.405 119.914 -0.398 0.000 2.340 329 V HA 0.294 4.415 4.120 0.001 0.000 0.277 329 V C -1.987 173.938 176.094 -0.282 0.000 1.017 329 V CA -1.551 60.449 62.300 -0.499 0.000 0.820 329 V CB 1.323 32.615 31.823 -0.884 0.000 1.028 329 V HN 0.669 nan 8.190 nan 0.000 0.436 330 P HA -0.196 nan 4.420 nan 0.000 0.216 330 P C 1.627 178.845 177.300 -0.136 0.000 1.153 330 P CA 1.137 64.178 63.100 -0.099 0.000 0.858 330 P CB 0.533 32.197 31.700 -0.061 0.000 0.789 331 E N -0.074 120.035 120.200 -0.152 0.000 2.160 331 E HA -0.206 4.144 4.350 0.001 0.000 0.195 331 E C 1.421 177.950 176.600 -0.118 0.000 0.991 331 E CA 1.420 57.758 56.400 -0.102 0.000 0.810 331 E CB -0.285 29.391 29.700 -0.040 0.000 0.742 331 E HN 0.030 nan 8.360 nan 0.000 0.466 332 K N -0.185 120.094 120.400 -0.201 0.000 2.353 332 K HA 0.065 4.385 4.320 0.001 0.000 0.195 332 K C 0.387 176.882 176.600 -0.175 0.000 1.031 332 K CA 0.269 56.453 56.287 -0.172 0.000 1.079 332 K CB 0.413 32.782 32.500 -0.217 0.000 0.857 332 K HN 0.074 nan 8.250 nan 0.000 0.535 333 N N 1.124 119.719 118.700 -0.175 0.000 2.740 333 N HA -0.205 4.535 4.740 0.001 0.000 0.248 333 N C -1.207 174.209 175.510 -0.158 0.000 1.062 333 N CA 0.342 53.291 53.050 -0.169 0.000 0.704 333 N CB -1.191 37.194 38.487 -0.169 0.000 0.968 333 N HN 0.161 nan 8.380 nan 0.000 0.547 334 L N -0.586 120.543 121.223 -0.156 0.000 2.362 334 L HA 0.920 5.261 4.340 0.001 0.000 0.271 334 L C 0.496 177.300 176.870 -0.109 0.000 1.002 334 L CA 0.206 54.983 54.840 -0.105 0.000 0.818 334 L CB 1.888 43.876 42.059 -0.119 0.000 1.298 334 L HN 0.180 nan 8.230 nan 0.000 0.420 335 G N 4.005 112.780 108.800 -0.042 0.000 2.623 335 G HA2 0.596 4.556 3.960 0.001 0.000 0.290 335 G HA3 0.596 4.556 3.960 0.001 0.000 0.290 335 G C -2.249 172.669 174.900 0.031 0.000 1.437 335 G CA -0.422 44.656 45.100 -0.038 0.000 0.798 335 G HN 0.819 nan 8.290 nan 0.000 0.488 336 I N -0.323 120.270 120.570 0.038 0.000 2.841 336 I HA 0.667 4.837 4.170 0.001 0.000 0.298 336 I C -1.439 174.759 176.117 0.135 0.000 1.304 336 I CA -0.986 60.386 61.300 0.119 0.000 1.019 336 I CB 2.311 40.403 38.000 0.153 0.000 1.282 336 I HN 0.405 nan 8.210 nan 0.000 0.432 337 V N 7.397 127.430 119.914 0.198 0.000 2.531 337 V HA 0.512 4.632 4.120 0.001 0.000 0.301 337 V C -0.475 175.763 176.094 0.240 0.000 1.034 337 V CA -0.392 62.035 62.300 0.211 0.000 0.865 337 V CB 1.830 33.788 31.823 0.224 0.000 0.995 337 V HN 0.640 nan 8.190 nan 0.000 0.424 338 M N 6.346 126.095 119.600 0.249 0.000 2.046 338 M HA 0.567 5.047 4.480 0.001 0.000 0.309 338 M C -1.304 175.113 176.300 0.194 0.000 0.935 338 M CA -0.141 55.318 55.300 0.264 0.000 0.915 338 M CB 1.601 34.414 32.600 0.355 0.000 1.474 338 M HN 0.392 nan 8.290 nan 0.000 0.415 339 L N 2.944 124.183 121.223 0.027 0.000 2.322 339 L HA 0.960 5.301 4.340 0.001 0.000 0.281 339 L C -0.274 176.488 176.870 -0.180 0.000 1.014 339 L CA -0.685 54.015 54.840 -0.233 0.000 0.815 339 L CB 1.737 43.268 42.059 -0.880 0.000 1.247 339 L HN 0.745 nan 8.230 nan 0.000 0.421 340 A N 1.953 124.910 122.820 0.228 0.000 2.449 340 A HA 0.542 4.862 4.320 0.001 0.000 0.302 340 A C -0.421 177.553 177.584 0.650 0.000 1.048 340 A CA -0.765 51.547 52.037 0.458 0.000 0.708 340 A CB 1.252 20.518 19.000 0.445 0.000 1.274 340 A HN 0.749 nan 8.150 nan 0.000 0.410 341 N N 1.435 120.444 118.700 0.516 0.000 2.575 341 N HA 0.165 4.906 4.740 0.001 0.000 0.275 341 N C -0.441 175.052 175.510 -0.028 0.000 1.202 341 N CA -0.065 52.982 53.050 -0.005 0.000 0.945 341 N CB 0.212 38.668 38.487 -0.050 0.000 1.247 341 N HN 0.611 nan 8.380 nan 0.000 0.510 342 K N -0.601 119.883 120.400 0.141 0.000 2.557 342 K HA 0.219 4.539 4.320 0.001 0.000 0.257 342 K C -1.571 175.216 176.600 0.311 0.000 0.933 342 K CA -0.445 55.947 56.287 0.174 0.000 0.820 342 K CB 1.741 34.332 32.500 0.152 0.000 1.330 342 K HN 0.013 nan 8.250 nan 0.000 0.432 343 S N 3.458 119.309 115.700 0.252 0.000 2.523 343 S HA 0.438 4.909 4.470 0.001 0.000 0.275 343 S C -1.055 173.716 174.600 0.285 0.000 1.281 343 S CA -0.393 57.953 58.200 0.244 0.000 1.050 343 S CB 0.016 63.310 63.200 0.157 0.000 0.937 343 S HN 0.460 nan 8.310 nan 0.000 0.492 344 Y N 1.750 122.098 120.300 0.079 0.000 2.581 344 Y HA 0.720 5.270 4.550 0.001 0.000 0.345 344 Y C -2.983 172.939 175.900 0.037 0.000 1.036 344 Y CA -3.126 55.005 58.100 0.050 0.000 1.042 344 Y CB -0.146 38.341 38.460 0.045 0.000 1.289 344 Y HN 0.386 nan 8.280 nan 0.000 0.471 345 P HA -0.058 nan 4.420 nan 0.000 0.259 345 P C 0.185 177.381 177.300 -0.172 0.000 1.163 345 P CA 0.551 63.622 63.100 -0.048 0.000 0.760 345 P CB 0.661 32.374 31.700 0.022 0.000 0.762 346 N N 4.854 123.448 118.700 -0.176 0.000 2.094 346 N HA -0.141 4.599 4.740 0.001 0.000 0.191 346 N C -0.883 174.509 175.510 -0.197 0.000 1.023 346 N CA 1.845 54.764 53.050 -0.219 0.000 0.857 346 N CB -1.630 36.756 38.487 -0.169 0.000 1.013 346 N HN 0.453 nan 8.380 nan 0.000 0.426 347 P HA -0.041 nan 4.420 nan 0.000 0.220 347 P C 1.661 178.928 177.300 -0.054 0.000 1.148 347 P CA 0.589 63.634 63.100 -0.092 0.000 0.803 347 P CB 0.140 31.802 31.700 -0.062 0.000 0.782 348 V N -0.184 119.723 119.914 -0.013 0.000 2.453 348 V HA -0.205 3.916 4.120 0.001 0.000 0.247 348 V C 2.385 178.551 176.094 0.120 0.000 1.048 348 V CA 1.689 64.041 62.300 0.087 0.000 1.049 348 V CB -0.933 31.014 31.823 0.205 0.000 0.672 348 V HN 0.090 nan 8.190 nan 0.000 0.457 349 R N -0.151 120.348 120.500 -0.002 0.000 2.073 349 R HA -0.112 4.228 4.340 0.001 0.000 0.234 349 R C 2.261 178.507 176.300 -0.089 0.000 1.134 349 R CA 1.517 57.609 56.100 -0.014 0.000 0.952 349 R CB -0.718 29.415 30.300 -0.279 0.000 0.850 349 R HN 0.396 nan 8.270 nan 0.000 0.433 350 V N 1.500 121.239 119.914 -0.293 0.000 2.343 350 V HA -0.225 3.895 4.120 0.001 0.000 0.247 350 V C 2.489 178.652 176.094 0.115 0.000 1.051 350 V CA 1.774 63.942 62.300 -0.219 0.000 1.036 350 V CB -0.530 31.158 31.823 -0.226 0.000 0.654 350 V HN 0.350 nan 8.190 nan 0.000 0.451 351 E N 0.587 120.833 120.200 0.077 0.000 2.077 351 E HA -0.229 4.122 4.350 0.001 0.000 0.193 351 E C 2.263 179.006 176.600 0.237 0.000 0.989 351 E CA 1.663 58.153 56.400 0.149 0.000 0.800 351 E CB -0.152 29.595 29.700 0.079 0.000 0.746 351 E HN 0.527 nan 8.360 nan 0.000 0.452 352 A N 1.248 124.187 122.820 0.198 0.000 1.902 352 A HA -0.066 4.255 4.320 0.001 0.000 0.217 352 A C 2.454 180.195 177.584 0.261 0.000 1.181 352 A CA 2.135 54.289 52.037 0.195 0.000 0.623 352 A CB -0.731 18.372 19.000 0.172 0.000 0.818 352 A HN 0.357 nan 8.150 nan 0.000 0.443 353 A N -1.225 121.814 122.820 0.366 0.000 1.902 353 A HA -0.199 4.122 4.320 0.001 0.000 0.217 353 A C 2.127 180.020 177.584 0.514 0.000 1.181 353 A CA 1.410 53.737 52.037 0.484 0.000 0.623 353 A CB -0.936 18.529 19.000 0.775 0.000 0.818 353 A HN 0.868 nan 8.150 nan 0.000 0.443 354 W N 0.968 122.476 121.300 0.347 0.000 2.358 354 W HA -0.175 4.485 4.660 0.001 0.000 0.303 354 W C 2.195 178.836 176.519 0.202 0.000 1.208 354 W CA 1.787 59.301 57.345 0.282 0.000 1.274 354 W CB -0.278 29.251 29.460 0.115 0.000 1.138 354 W HN 0.332 nan 8.180 nan 0.000 0.515 355 R N -0.010 120.615 120.500 0.209 0.000 2.096 355 R HA -0.178 4.162 4.340 0.001 0.000 0.235 355 R C 2.190 178.480 176.300 -0.017 0.000 1.127 355 R CA 1.858 57.993 56.100 0.059 0.000 0.968 355 R CB -0.683 29.685 30.300 0.114 0.000 0.861 355 R HN 0.306 nan 8.270 nan 0.000 0.440 356 I N 0.789 121.386 120.570 0.045 0.000 2.163 356 I HA -0.261 3.909 4.170 0.001 0.000 0.240 356 I C 2.240 178.350 176.117 -0.013 0.000 1.081 356 I CA 1.237 62.548 61.300 0.019 0.000 1.353 356 I CB -0.216 37.825 38.000 0.067 0.000 1.054 356 I HN 0.125 nan 8.210 nan 0.000 0.407 357 L N 0.324 121.560 121.223 0.022 0.000 2.201 357 L HA -0.177 4.164 4.340 0.001 0.000 0.212 357 L C 2.475 179.284 176.870 -0.103 0.000 1.105 357 L CA 1.071 55.915 54.840 0.007 0.000 0.775 357 L CB -0.584 41.548 42.059 0.122 0.000 0.913 357 L HN 0.355 nan 8.230 nan 0.000 0.440 358 E N 0.970 120.995 120.200 -0.291 0.000 2.268 358 E HA -0.200 4.151 4.350 0.001 0.000 0.195 358 E C 1.598 178.114 176.600 -0.140 0.000 0.995 358 E CA 0.919 57.111 56.400 -0.347 0.000 0.836 358 E CB 0.236 29.611 29.700 -0.542 0.000 0.763 358 E HN 0.439 nan 8.360 nan 0.000 0.491 359 K N -0.167 120.172 120.400 -0.102 0.000 2.404 359 K HA 0.124 4.444 4.320 0.001 0.000 0.194 359 K C 0.853 177.419 176.600 -0.056 0.000 1.023 359 K CA 0.045 56.292 56.287 -0.067 0.000 1.094 359 K CB 0.531 32.989 32.500 -0.070 0.000 0.841 359 K HN 0.164 nan 8.250 nan 0.000 0.523 360 L N 1.271 122.477 121.223 -0.028 0.000 3.110 360 L HA 0.153 4.493 4.340 0.001 0.000 0.266 360 L C 0.178 177.145 176.870 0.162 0.000 1.257 360 L CA -0.329 54.525 54.840 0.024 0.000 1.038 360 L CB 0.282 42.340 42.059 -0.001 0.000 1.395 360 L HN 0.066 nan 8.230 nan 0.000 0.566 361 Q N 0.000 119.862 119.800 0.103 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 361 Q CA 0.000 55.879 55.803 0.126 0.000 1.022 361 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481