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 1tkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEGD DATA SEQUENCE GRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.060 177.584 -0.873 0.000 1.274 1 A CA 0.000 51.252 52.037 -1.308 0.000 0.836 1 A CB 0.000 18.473 19.000 -0.878 0.000 0.831 2 P HA 0.374 nan 4.420 nan 0.000 0.276 2 P C -1.126 175.940 177.300 -0.390 0.000 1.252 2 P CA -0.050 62.728 63.100 -0.538 0.000 0.802 2 P CB 0.630 32.047 31.700 -0.472 0.000 1.035 3 D N 1.609 121.868 120.400 -0.235 0.000 2.336 3 D HA 0.087 4.727 4.640 -0.001 0.000 0.249 3 D C -0.019 176.193 176.300 -0.146 0.000 1.213 3 D CA -0.334 53.570 54.000 -0.160 0.000 0.870 3 D CB -0.036 40.704 40.800 -0.102 0.000 1.076 3 D HN 0.052 nan 8.370 nan 0.000 0.483 4 I N 5.884 126.366 120.570 -0.147 0.000 2.587 4 I HA 0.081 4.251 4.170 -0.001 0.000 0.284 4 I C -1.941 174.129 176.117 -0.079 0.000 1.134 4 I CA -2.084 59.149 61.300 -0.112 0.000 1.410 4 I CB 0.262 38.194 38.000 -0.113 0.000 1.392 4 I HN 0.227 nan 8.210 nan 0.000 0.545 5 P HA 0.054 nan 4.420 nan 0.000 0.276 5 P C 0.814 178.083 177.300 -0.051 0.000 1.264 5 P CA -0.341 62.725 63.100 -0.057 0.000 0.769 5 P CB 0.752 32.419 31.700 -0.055 0.000 0.840 6 L N 5.307 126.504 121.223 -0.042 0.000 2.043 6 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 6 L C 2.088 178.932 176.870 -0.043 0.000 1.075 6 L CA 2.433 57.254 54.840 -0.033 0.000 0.752 6 L CB -1.330 40.716 42.059 -0.021 0.000 0.891 6 L HN 0.376 nan 8.230 nan 0.000 0.432 7 A N -0.560 122.230 122.820 -0.050 0.000 1.933 7 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 7 A C 2.041 179.565 177.584 -0.099 0.000 1.175 7 A CA 1.889 53.890 52.037 -0.061 0.000 0.628 7 A CB -0.788 18.180 19.000 -0.054 0.000 0.814 7 A HN 0.620 nan 8.150 nan 0.000 0.444 8 N N 0.083 118.715 118.700 -0.114 0.000 2.188 8 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 8 N C 1.607 176.936 175.510 -0.302 0.000 1.018 8 N CA 1.508 54.435 53.050 -0.205 0.000 0.858 8 N CB -0.610 37.794 38.487 -0.137 0.000 0.989 8 N HN 0.269 nan 8.380 nan 0.000 0.426 9 V N 1.449 121.296 119.914 -0.111 0.000 2.295 9 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 9 V C 2.067 178.149 176.094 -0.021 0.000 1.049 9 V CA 1.513 63.816 62.300 0.005 0.000 1.024 9 V CB -0.450 31.390 31.823 0.029 0.000 0.648 9 V HN 0.298 nan 8.190 nan 0.000 0.447 10 K N 0.438 120.809 120.400 -0.048 0.000 2.103 10 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 10 K C 2.288 178.848 176.600 -0.066 0.000 1.048 10 K CA 1.526 57.790 56.287 -0.038 0.000 0.930 10 K CB -0.436 32.042 32.500 -0.036 0.000 0.716 10 K HN 0.492 nan 8.250 nan 0.000 0.444 11 A N 1.269 124.005 122.820 -0.139 0.000 1.930 11 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 11 A C 1.749 179.260 177.584 -0.122 0.000 1.175 11 A CA 1.280 53.227 52.037 -0.149 0.000 0.627 11 A CB -0.602 18.284 19.000 -0.191 0.000 0.815 11 A HN 0.261 nan 8.150 nan 0.000 0.443 12 H N 0.142 119.223 119.070 0.017 0.000 2.353 12 H HA -0.053 4.503 4.556 -0.001 0.000 0.300 12 H C 2.057 177.337 175.328 -0.080 0.000 1.090 12 H CA 1.547 57.608 56.048 0.022 0.000 1.327 12 H CB -0.528 29.296 29.762 0.104 0.000 1.383 12 H HN 0.435 nan 8.280 nan 0.000 0.508 13 L N 0.073 121.337 121.223 0.068 0.000 2.046 13 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 13 L C 2.536 179.384 176.870 -0.038 0.000 1.077 13 L CA 1.485 56.335 54.840 0.017 0.000 0.747 13 L CB -0.740 41.334 42.059 0.026 0.000 0.896 13 L HN 0.213 nan 8.230 nan 0.000 0.432 14 T N -1.068 113.454 114.554 -0.053 0.000 2.720 14 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 14 T C 1.959 176.588 174.700 -0.119 0.000 1.037 14 T CA 1.109 63.166 62.100 -0.070 0.000 1.144 14 T CB -0.117 68.713 68.868 -0.063 0.000 0.864 14 T HN 0.284 nan 8.240 nan 0.000 0.444 15 Q N 0.752 120.433 119.800 -0.199 0.000 2.084 15 Q HA 0.064 4.404 4.340 -0.001 0.000 0.202 15 Q C 2.503 178.298 176.000 -0.340 0.000 0.978 15 Q CA 1.083 56.669 55.803 -0.360 0.000 0.844 15 Q CB -0.695 27.603 28.738 -0.734 0.000 0.898 15 Q HN 0.502 nan 8.270 nan 0.000 0.426 16 L N 0.211 121.269 121.223 -0.276 0.000 2.083 16 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 16 L C 2.601 179.418 176.870 -0.089 0.000 1.083 16 L CA 1.149 55.892 54.840 -0.162 0.000 0.752 16 L CB -0.542 41.471 42.059 -0.076 0.000 0.899 16 L HN 0.185 nan 8.230 nan 0.000 0.433 17 S N -0.631 115.026 115.700 -0.071 0.000 2.368 17 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 17 S C 2.007 176.578 174.600 -0.047 0.000 1.030 17 S CA 2.076 60.252 58.200 -0.040 0.000 0.999 17 S CB -0.182 62.999 63.200 -0.030 0.000 0.844 17 S HN 0.412 nan 8.310 nan 0.000 0.459 18 T N 2.286 116.796 114.554 -0.073 0.000 2.821 18 T HA 0.055 4.405 4.350 -0.001 0.000 0.267 18 T C 1.706 176.368 174.700 -0.064 0.000 1.046 18 T CA 1.419 63.480 62.100 -0.065 0.000 1.139 18 T CB -0.360 68.460 68.868 -0.080 0.000 0.871 18 T HN 0.396 nan 8.240 nan 0.000 0.454 19 I N 1.305 121.821 120.570 -0.090 0.000 2.208 19 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 19 I C 2.871 178.966 176.117 -0.036 0.000 1.097 19 I CA 1.174 62.431 61.300 -0.073 0.000 1.363 19 I CB -0.436 37.503 38.000 -0.102 0.000 1.051 19 I HN 0.198 nan 8.210 nan 0.000 0.413 20 A N 0.650 123.456 122.820 -0.024 0.000 1.902 20 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 20 A C 2.538 180.122 177.584 -0.001 0.000 1.181 20 A CA 1.901 53.939 52.037 0.002 0.000 0.623 20 A CB -0.905 18.104 19.000 0.014 0.000 0.818 20 A HN 0.440 nan 8.150 nan 0.000 0.443 21 A N 0.116 122.930 122.820 -0.010 0.000 1.972 21 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 21 A C 1.795 179.374 177.584 -0.009 0.000 1.169 21 A CA 1.665 53.698 52.037 -0.007 0.000 0.635 21 A CB -0.828 18.165 19.000 -0.012 0.000 0.810 21 A HN 0.738 nan 8.150 nan 0.000 0.446 22 N N -0.690 118.001 118.700 -0.015 0.000 2.515 22 N HA -0.023 4.716 4.740 -0.001 0.000 0.185 22 N C -0.409 175.095 175.510 -0.010 0.000 1.109 22 N CA 0.449 53.489 53.050 -0.015 0.000 0.903 22 N CB 0.014 38.487 38.487 -0.023 0.000 0.969 22 N HN 0.530 nan 8.380 nan 0.000 0.450 23 N N -0.783 117.915 118.700 -0.005 0.000 2.646 23 N HA 0.216 4.956 4.740 -0.001 0.000 0.303 23 N C -0.035 175.482 175.510 0.010 0.000 1.921 23 N CA -0.093 52.959 53.050 0.002 0.000 0.872 23 N CB 1.529 40.019 38.487 0.004 0.000 1.327 23 N HN 0.052 nan 8.380 nan 0.000 0.492 24 G N -0.113 108.691 108.800 0.008 0.000 2.159 24 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.256 24 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.256 24 G C 0.905 175.814 174.900 0.014 0.000 0.977 24 G CA 0.098 45.205 45.100 0.011 0.000 0.652 24 G HN 0.985 nan 8.290 nan 0.000 0.531 25 G N -1.250 107.559 108.800 0.015 0.000 2.157 25 G HA2 0.078 4.038 3.960 -0.001 0.000 0.239 25 G HA3 0.078 4.038 3.960 -0.001 0.000 0.239 25 G C 0.009 174.926 174.900 0.028 0.000 0.982 25 G CA 0.996 46.108 45.100 0.019 0.000 0.650 25 G HN 2.393 nan 8.290 nan 0.000 0.527 26 N N -2.189 116.533 118.700 0.035 0.000 2.934 26 N HA 0.709 5.448 4.740 -0.001 0.000 0.253 26 N C -0.155 175.399 175.510 0.073 0.000 1.466 26 N CA -1.275 51.807 53.050 0.054 0.000 0.858 26 N CB 0.547 39.064 38.487 0.051 0.000 1.459 26 N HN 0.062 nan 8.380 nan 0.000 0.532 27 R N -0.519 120.048 120.500 0.111 0.000 2.834 27 R HA 0.588 4.928 4.340 -0.001 0.000 0.362 27 R C -0.791 175.657 176.300 0.247 0.000 1.147 27 R CA -0.574 55.631 56.100 0.175 0.000 1.125 27 R CB 0.936 31.343 30.300 0.177 0.000 1.361 27 R HN 0.627 nan 8.270 nan 0.000 0.598 28 A N 0.515 123.437 122.820 0.169 0.000 2.302 28 A HA 0.214 4.533 4.320 -0.001 0.000 0.285 28 A C -0.357 177.306 177.584 0.130 0.000 1.105 28 A CA -0.473 51.645 52.037 0.135 0.000 0.816 28 A CB 0.217 19.265 19.000 0.081 0.000 1.067 28 A HN 0.552 nan 8.150 nan 0.000 0.489 29 H N 0.136 119.180 119.070 -0.043 0.000 3.140 29 H HA 0.263 4.819 4.556 -0.001 0.000 0.316 29 H C 1.448 176.780 175.328 0.007 0.000 0.986 29 H CA 1.890 57.886 56.048 -0.087 0.000 1.397 29 H CB 0.239 29.944 29.762 -0.094 0.000 1.377 29 H HN 1.599 nan 8.280 nan 0.000 0.585 30 G N 4.202 112.614 108.800 -0.648 0.000 2.179 30 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 30 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 30 G C 0.092 174.912 174.900 -0.132 0.000 0.977 30 G CA 0.322 45.154 45.100 -0.447 0.000 0.641 30 G HN 0.778 nan 8.290 nan 0.000 0.533 31 R N -0.243 120.240 120.500 -0.028 0.000 2.740 31 R HA 0.445 4.785 4.340 -0.001 0.000 0.282 31 R C -1.834 174.504 176.300 0.064 0.000 0.969 31 R CA -1.581 54.533 56.100 0.024 0.000 0.918 31 R CB 2.047 32.371 30.300 0.039 0.000 1.175 31 R HN -0.016 nan 8.270 nan 0.000 0.464 32 P HA -0.114 nan 4.420 nan 0.000 0.222 32 P C 1.214 178.531 177.300 0.029 0.000 1.147 32 P CA 1.147 64.264 63.100 0.029 0.000 0.790 32 P CB 0.114 31.819 31.700 0.008 0.000 0.780 33 G N -1.016 107.813 108.800 0.049 0.000 2.448 33 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 33 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 33 G C 1.542 176.485 174.900 0.071 0.000 1.127 33 G CA 0.346 45.473 45.100 0.045 0.000 0.766 33 G HN 0.226 nan 8.290 nan 0.000 0.552 34 Y N 1.462 121.781 120.300 0.033 0.000 2.153 34 Y HA 0.008 4.558 4.550 -0.000 0.000 0.289 34 Y C 2.698 178.613 175.900 0.024 0.000 1.127 34 Y CA 1.957 60.096 58.100 0.066 0.000 1.131 34 Y CB -0.177 38.355 38.460 0.122 0.000 0.995 34 Y HN 0.128 nan 8.280 nan 0.000 0.505 35 K N 0.975 121.280 120.400 -0.158 0.000 2.147 35 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 35 K C 2.060 178.467 176.600 -0.323 0.000 1.049 35 K CA 1.500 57.573 56.287 -0.357 0.000 0.936 35 K CB -0.822 31.534 32.500 -0.241 0.000 0.722 35 K HN 0.387 nan 8.250 nan 0.000 0.446 36 A N -0.232 122.474 122.820 -0.189 0.000 1.972 36 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 36 A C 2.224 179.717 177.584 -0.151 0.000 1.169 36 A CA 1.974 53.926 52.037 -0.142 0.000 0.635 36 A CB -0.673 18.277 19.000 -0.083 0.000 0.810 36 A HN 0.361 nan 8.150 nan 0.000 0.446 37 S N -0.365 115.216 115.700 -0.198 0.000 2.356 37 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 37 S C 1.914 176.370 174.600 -0.239 0.000 1.032 37 S CA 1.379 59.474 58.200 -0.175 0.000 1.005 37 S CB -0.521 62.586 63.200 -0.156 0.000 0.867 37 S HN 0.350 nan 8.310 nan 0.000 0.449 38 V N 2.745 122.401 119.914 -0.430 0.000 2.282 38 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 38 V C 2.089 177.997 176.094 -0.310 0.000 1.057 38 V CA 2.016 64.073 62.300 -0.406 0.000 1.032 38 V CB -0.778 30.741 31.823 -0.507 0.000 0.645 38 V HN 0.394 nan 8.190 nan 0.000 0.447 39 D N -1.312 118.931 120.400 -0.262 0.000 2.144 39 D HA -0.196 4.444 4.640 -0.001 0.000 0.199 39 D C 1.896 178.102 176.300 -0.157 0.000 0.984 39 D CA 1.582 55.465 54.000 -0.195 0.000 0.834 39 D CB -0.351 40.358 40.800 -0.151 0.000 0.955 39 D HN 0.618 nan 8.370 nan 0.000 0.465 40 Y N 1.737 121.900 120.300 -0.228 0.000 2.114 40 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 40 Y C 2.203 177.936 175.900 -0.278 0.000 1.143 40 Y CA 1.337 59.313 58.100 -0.207 0.000 1.135 40 Y CB -0.443 37.913 38.460 -0.174 0.000 0.980 40 Y HN -0.197 nan 8.280 nan 0.000 0.499 41 V N 1.186 120.827 119.914 -0.455 0.000 2.343 41 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 41 V C 2.456 178.142 176.094 -0.680 0.000 1.051 41 V CA 2.335 64.192 62.300 -0.739 0.000 1.036 41 V CB -0.786 30.504 31.823 -0.889 0.000 0.654 41 V HN 0.383 nan 8.190 nan 0.000 0.451 42 K N 0.355 120.463 120.400 -0.486 0.000 2.057 42 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 42 K C 2.187 178.620 176.600 -0.278 0.000 1.049 42 K CA 1.599 57.681 56.287 -0.341 0.000 0.931 42 K CB -0.329 32.035 32.500 -0.226 0.000 0.714 42 K HN 0.427 nan 8.250 nan 0.000 0.440 43 A N 1.577 124.226 122.820 -0.285 0.000 1.902 43 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 43 A C 1.894 179.336 177.584 -0.237 0.000 1.181 43 A CA 1.403 53.310 52.037 -0.217 0.000 0.623 43 A CB -0.318 18.565 19.000 -0.196 0.000 0.818 43 A HN 0.188 nan 8.150 nan 0.000 0.443 44 K N -0.034 120.139 120.400 -0.379 0.000 2.026 44 K HA -0.060 4.260 4.320 -0.001 0.000 0.208 44 K C 1.895 178.370 176.600 -0.209 0.000 1.048 44 K CA 1.264 57.357 56.287 -0.323 0.000 0.929 44 K CB -0.795 31.415 32.500 -0.485 0.000 0.713 44 K HN 0.559 nan 8.250 nan 0.000 0.439 45 L N 1.130 122.193 121.223 -0.266 0.000 2.056 45 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 45 L C 2.027 178.959 176.870 0.103 0.000 1.078 45 L CA 1.148 55.907 54.840 -0.134 0.000 0.749 45 L CB -0.446 41.427 42.059 -0.311 0.000 0.901 45 L HN 0.095 nan 8.230 nan 0.000 0.433 46 D N 0.322 120.733 120.400 0.017 0.000 2.117 46 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 46 D C 2.229 178.572 176.300 0.073 0.000 0.987 46 D CA 1.573 55.611 54.000 0.064 0.000 0.829 46 D CB -0.023 40.780 40.800 0.005 0.000 0.961 46 D HN 0.311 nan 8.370 nan 0.000 0.460 47 A N 0.634 123.472 122.820 0.029 0.000 2.015 47 A HA 0.041 4.361 4.320 -0.001 0.000 0.219 47 A C 2.144 179.779 177.584 0.084 0.000 1.163 47 A CA 1.698 53.755 52.037 0.034 0.000 0.646 47 A CB -0.310 18.687 19.000 -0.006 0.000 0.806 47 A HN 0.220 nan 8.150 nan 0.000 0.448 48 A N -2.131 120.775 122.820 0.145 0.000 2.218 48 A HA 0.428 4.748 4.320 -0.001 0.000 0.209 48 A C 1.677 179.456 177.584 0.325 0.000 1.168 48 A CA 1.231 53.403 52.037 0.224 0.000 0.804 48 A CB -0.546 18.608 19.000 0.257 0.000 0.834 48 A HN 1.752 nan 8.150 nan 0.000 0.482 49 G N -2.646 106.317 108.800 0.271 0.000 2.184 49 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.206 49 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.206 49 G C -0.026 174.951 174.900 0.129 0.000 0.995 49 G CA -0.098 45.097 45.100 0.158 0.000 0.651 49 G HN 0.326 nan 8.290 nan 0.000 0.511 50 Y N 1.593 122.069 120.300 0.293 0.000 2.457 50 Y HA 0.442 4.992 4.550 -0.001 0.000 0.341 50 Y C 1.408 177.402 175.900 0.157 0.000 1.240 50 Y CA 1.006 59.281 58.100 0.292 0.000 1.437 50 Y CB 0.817 39.443 38.460 0.276 0.000 1.328 50 Y HN 0.028 nan 8.280 nan 0.000 0.588 51 T N 2.641 117.367 114.554 0.286 0.000 2.727 51 T HA 0.253 4.602 4.350 -0.001 0.000 0.298 51 T C -0.027 174.824 174.700 0.252 0.000 0.942 51 T CA -0.755 61.468 62.100 0.206 0.000 0.997 51 T CB -0.320 68.638 68.868 0.150 0.000 0.917 51 T HN 0.666 nan 8.240 nan 0.000 0.487 52 T N 0.861 115.532 114.554 0.194 0.000 2.902 52 T HA 0.675 5.024 4.350 -0.001 0.000 0.283 52 T C -0.194 174.600 174.700 0.156 0.000 1.009 52 T CA -0.801 61.405 62.100 0.177 0.000 1.051 52 T CB 1.417 70.350 68.868 0.108 0.000 0.999 52 T HN 0.340 nan 8.240 nan 0.000 0.474 53 T N 2.793 117.455 114.554 0.179 0.000 2.881 53 T HA 0.472 4.821 4.350 -0.001 0.000 0.290 53 T C -0.404 174.416 174.700 0.199 0.000 1.000 53 T CA -0.705 61.507 62.100 0.186 0.000 0.978 53 T CB 0.936 69.940 68.868 0.227 0.000 0.997 53 T HN 0.568 nan 8.240 nan 0.000 0.443 54 L N 3.364 124.698 121.223 0.185 0.000 2.255 54 L HA 0.423 4.763 4.340 -0.001 0.000 0.289 54 L C 0.458 177.497 176.870 0.281 0.000 1.046 54 L CA -0.491 54.484 54.840 0.224 0.000 0.816 54 L CB 1.068 43.239 42.059 0.187 0.000 1.197 54 L HN 0.562 nan 8.230 nan 0.000 0.427 55 Q N 4.380 124.388 119.800 0.346 0.000 2.360 55 Q HA 0.265 4.605 4.340 -0.001 0.000 0.254 55 Q C -0.891 175.277 176.000 0.280 0.000 0.975 55 Q CA -0.531 55.494 55.803 0.369 0.000 0.912 55 Q CB 0.990 30.038 28.738 0.517 0.000 1.212 55 Q HN 0.546 nan 8.270 nan 0.000 0.452 56 Q N 3.475 123.347 119.800 0.119 0.000 2.235 56 Q HA 0.483 4.822 4.340 -0.001 0.000 0.250 56 Q C -0.846 174.960 176.000 -0.323 0.000 0.909 56 Q CA -0.386 55.303 55.803 -0.190 0.000 0.910 56 Q CB 1.072 29.705 28.738 -0.175 0.000 1.223 56 Q HN 0.576 nan 8.270 nan 0.000 0.432 57 F N -2.354 117.272 119.950 -0.539 0.000 2.664 57 F HA 0.698 5.224 4.527 -0.001 0.000 0.317 57 F C -0.861 174.740 175.800 -0.332 0.000 1.108 57 F CA -1.075 56.515 58.000 -0.683 0.000 0.957 57 F CB 1.432 39.655 39.000 -1.294 0.000 1.365 57 F HN 0.169 nan 8.300 nan 0.000 0.475 58 T N 1.098 115.663 114.554 0.019 0.000 2.824 58 T HA 0.622 4.972 4.350 -0.001 0.000 0.282 58 T C -1.234 173.569 174.700 0.171 0.000 0.993 58 T CA -0.661 61.460 62.100 0.034 0.000 0.967 58 T CB 1.366 70.243 68.868 0.015 0.000 0.960 58 T HN 0.802 nan 8.240 nan 0.000 0.441 59 S N 1.328 117.148 115.700 0.200 0.000 2.546 59 S HA 0.589 5.058 4.470 -0.001 0.000 0.272 59 S C 0.752 175.459 174.600 0.179 0.000 1.140 59 S CA 0.352 58.647 58.200 0.158 0.000 0.920 59 S CB 0.944 64.193 63.200 0.082 0.000 1.083 59 S HN 1.361 nan 8.310 nan 0.000 0.476 60 G N 2.363 111.221 108.800 0.097 0.000 2.198 60 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.260 60 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.260 60 G C 1.317 176.269 174.900 0.087 0.000 1.025 60 G CA 0.879 46.036 45.100 0.095 0.000 0.769 60 G HN 2.229 nan 8.290 nan 0.000 0.507 61 G N -2.254 106.586 108.800 0.067 0.000 2.168 61 G HA2 0.214 4.173 3.960 -0.001 0.000 0.263 61 G HA3 0.214 4.173 3.960 -0.001 0.000 0.263 61 G C 0.586 175.496 174.900 0.018 0.000 0.977 61 G CA 1.349 46.470 45.100 0.036 0.000 0.659 61 G HN 2.423 nan 8.290 nan 0.000 0.533 62 A N -0.562 122.279 122.820 0.035 0.000 2.401 62 A HA 0.838 5.158 4.320 -0.001 0.000 0.310 62 A C 0.188 177.702 177.584 -0.116 0.000 1.075 62 A CA 0.389 52.388 52.037 -0.063 0.000 0.746 62 A CB 1.202 20.103 19.000 -0.164 0.000 1.277 62 A HN 0.704 nan 8.150 nan 0.000 0.425 63 T N 1.627 116.053 114.554 -0.213 0.000 2.870 63 T HA 0.491 4.841 4.350 -0.001 0.000 0.300 63 T C 0.685 175.044 174.700 -0.569 0.000 0.989 63 T CA 0.779 62.646 62.100 -0.388 0.000 1.139 63 T CB 0.914 69.558 68.868 -0.374 0.000 0.920 63 T HN 1.009 nan 8.240 nan 0.000 0.537 64 G N 1.401 109.657 108.800 -0.907 0.000 2.644 64 G HA2 0.701 4.660 3.960 -0.001 0.000 0.307 64 G HA3 0.701 4.660 3.960 -0.001 0.000 0.307 64 G C -1.876 172.107 174.900 -1.527 0.000 1.250 64 G CA -0.737 43.703 45.100 -1.100 0.000 0.996 64 G HN 0.621 nan 8.290 nan 0.000 0.489 65 Y N -0.620 119.479 120.300 -0.335 0.000 2.504 65 Y HA 0.412 4.961 4.550 -0.000 0.000 0.344 65 Y C -0.163 176.038 175.900 0.502 0.000 1.023 65 Y CA -1.240 56.912 58.100 0.088 0.000 1.020 65 Y CB 2.252 40.823 38.460 0.185 0.000 1.282 65 Y HN 0.328 nan 8.280 nan 0.000 0.454 66 N N 2.081 121.188 118.700 0.678 0.000 2.405 66 N HA 0.488 5.228 4.740 -0.001 0.000 0.299 66 N C -1.715 174.057 175.510 0.436 0.000 1.075 66 N CA -0.699 52.729 53.050 0.630 0.000 0.884 66 N CB 2.561 41.469 38.487 0.700 0.000 1.194 66 N HN 0.560 nan 8.380 nan 0.000 0.491 67 L N 2.865 124.291 121.223 0.339 0.000 2.305 67 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 67 L C -1.197 175.832 176.870 0.265 0.000 1.013 67 L CA -0.467 54.527 54.840 0.257 0.000 0.819 67 L CB 0.572 42.729 42.059 0.163 0.000 1.227 67 L HN 0.344 nan 8.230 nan 0.000 0.417 68 I N 4.951 125.665 120.570 0.240 0.000 2.404 68 I HA 0.683 4.853 4.170 -0.001 0.000 0.293 68 I C -0.021 176.263 176.117 0.278 0.000 0.992 68 I CA -0.734 60.697 61.300 0.220 0.000 1.149 68 I CB 1.279 39.432 38.000 0.256 0.000 1.315 68 I HN 0.767 nan 8.210 nan 0.000 0.446 69 A N 6.613 129.632 122.820 0.333 0.000 2.375 69 A HA 0.556 4.876 4.320 -0.001 0.000 0.291 69 A C -0.644 177.254 177.584 0.523 0.000 1.160 69 A CA -0.742 51.533 52.037 0.397 0.000 0.747 69 A CB 0.726 19.900 19.000 0.290 0.000 1.170 69 A HN 0.715 nan 8.150 nan 0.000 0.458 70 N N 2.334 121.348 118.700 0.524 0.000 2.419 70 N HA 0.140 4.880 4.740 -0.001 0.000 0.277 70 N C -1.002 174.817 175.510 0.515 0.000 1.006 70 N CA -0.131 53.209 53.050 0.483 0.000 0.923 70 N CB 1.490 40.261 38.487 0.472 0.000 1.140 70 N HN 0.851 nan 8.380 nan 0.000 0.488 71 W N 5.174 126.527 121.300 0.088 0.000 2.388 71 W HA 0.231 4.890 4.660 -0.001 0.000 0.308 71 W C -2.454 174.038 176.519 -0.045 0.000 1.263 71 W CA -1.528 55.702 57.345 -0.193 0.000 1.286 71 W CB 0.781 30.105 29.460 -0.226 0.000 1.294 71 W HN 0.322 nan 8.180 nan 0.000 0.493 72 P HA 0.173 nan 4.420 nan 0.000 0.265 72 P C 0.166 177.256 177.300 -0.350 0.000 1.193 72 P CA 1.163 64.081 63.100 -0.303 0.000 0.765 72 P CB 0.737 32.206 31.700 -0.386 0.000 0.823 73 G N 0.937 109.673 108.800 -0.107 0.000 2.434 73 G HA2 0.464 4.423 3.960 -0.001 0.000 0.671 73 G HA3 0.464 4.423 3.960 -0.001 0.000 0.671 73 G C -0.228 174.706 174.900 0.056 0.000 1.280 73 G CA 0.165 45.209 45.100 -0.093 0.000 0.975 73 G HN 0.995 nan 8.290 nan 0.000 0.510 74 G N -0.899 107.897 108.800 -0.007 0.000 2.781 74 G HA2 0.361 4.321 3.960 -0.001 0.000 0.683 74 G HA3 0.361 4.321 3.960 -0.001 0.000 0.683 74 G C -0.305 174.613 174.900 0.030 0.000 1.390 74 G CA 0.847 45.959 45.100 0.022 0.000 0.850 74 G HN 2.020 nan 8.290 nan 0.000 0.557 75 D N 1.206 121.622 120.400 0.026 0.000 2.358 75 D HA 0.318 4.957 4.640 -0.001 0.000 0.258 75 D C -0.009 176.302 176.300 0.018 0.000 1.223 75 D CA -1.488 52.519 54.000 0.012 0.000 0.886 75 D CB 1.161 41.968 40.800 0.012 0.000 1.120 75 D HN 0.119 nan 8.370 nan 0.000 0.482 76 P HA -0.093 nan 4.420 nan 0.000 0.225 76 P C 0.471 177.767 177.300 -0.007 0.000 1.148 76 P CA 0.567 63.633 63.100 -0.057 0.000 0.779 76 P CB 0.458 32.106 31.700 -0.086 0.000 0.780 77 N N 0.034 118.738 118.700 0.006 0.000 2.398 77 N HA 0.026 4.765 4.740 -0.001 0.000 0.188 77 N C 0.229 175.760 175.510 0.035 0.000 1.122 77 N CA 0.560 53.620 53.050 0.018 0.000 0.866 77 N CB 0.230 38.724 38.487 0.011 0.000 0.970 77 N HN 0.318 nan 8.380 nan 0.000 0.462 78 K N 0.811 121.238 120.400 0.045 0.000 2.675 78 K HA 0.351 4.671 4.320 -0.001 0.000 0.224 78 K C -1.237 175.406 176.600 0.072 0.000 1.003 78 K CA -0.269 56.048 56.287 0.050 0.000 1.034 78 K CB 2.324 34.843 32.500 0.031 0.000 1.218 78 K HN -0.262 nan 8.250 nan 0.000 0.507 79 V N 3.699 123.669 119.914 0.093 0.000 2.398 79 V HA 0.337 4.456 4.120 -0.001 0.000 0.286 79 V C -0.557 175.571 176.094 0.057 0.000 1.026 79 V CA -0.935 61.439 62.300 0.123 0.000 0.868 79 V CB 1.427 33.369 31.823 0.197 0.000 0.982 79 V HN 0.510 nan 8.190 nan 0.000 0.443 80 L N 6.107 127.316 121.223 -0.022 0.000 2.282 80 L HA 0.653 4.992 4.340 -0.001 0.000 0.288 80 L C -0.342 176.437 176.870 -0.151 0.000 1.033 80 L CA 0.129 54.924 54.840 -0.075 0.000 0.807 80 L CB 1.270 43.262 42.059 -0.112 0.000 1.209 80 L HN 0.743 nan 8.230 nan 0.000 0.423 81 M N 4.283 123.825 119.600 -0.097 0.000 2.508 81 M HA 0.829 5.309 4.480 -0.001 0.000 0.327 81 M C -0.982 175.195 176.300 -0.205 0.000 1.160 81 M CA -0.415 54.813 55.300 -0.121 0.000 0.980 81 M CB 1.846 34.514 32.600 0.114 0.000 1.693 81 M HN 0.766 nan 8.290 nan 0.000 0.452 82 A N 2.168 124.840 122.820 -0.247 0.000 2.475 82 A HA 0.955 5.275 4.320 -0.001 0.000 0.301 82 A C -0.813 176.713 177.584 -0.096 0.000 1.059 82 A CA -0.339 51.594 52.037 -0.174 0.000 0.710 82 A CB 1.728 20.779 19.000 0.084 0.000 1.288 82 A HN 0.949 nan 8.150 nan 0.000 0.408 83 G N -0.951 107.819 108.800 -0.050 0.000 2.645 83 G HA2 0.912 4.872 3.960 -0.001 0.000 0.292 83 G HA3 0.912 4.872 3.960 -0.001 0.000 0.292 83 G C -1.074 173.890 174.900 0.107 0.000 1.415 83 G CA 0.150 45.203 45.100 -0.079 0.000 0.785 83 G HN 2.179 nan 8.290 nan 0.000 0.483 84 A N -0.141 122.643 122.820 -0.060 0.000 2.565 84 A HA 0.675 4.995 4.320 -0.001 0.000 0.298 84 A C -0.738 177.004 177.584 0.264 0.000 1.062 84 A CA -0.557 51.577 52.037 0.160 0.000 0.723 84 A CB 0.503 19.530 19.000 0.046 0.000 1.282 84 A HN 2.063 nan 8.150 nan 0.000 0.400 85 H N 0.515 119.851 119.070 0.442 0.000 2.652 85 H HA 0.554 5.110 4.556 -0.000 0.000 0.349 85 H C 0.239 175.817 175.328 0.418 0.000 1.099 85 H CA -0.377 55.955 56.048 0.474 0.000 1.417 85 H CB 0.820 30.841 29.762 0.432 0.000 1.457 85 H HN 0.539 nan 8.280 nan 0.000 0.568 86 L N 1.667 123.228 121.223 0.563 0.000 2.693 86 L HA 0.166 4.506 4.340 -0.001 0.000 0.235 86 L C -0.306 176.932 176.870 0.614 0.000 1.127 86 L CA 0.020 55.177 54.840 0.529 0.000 0.914 86 L CB -0.326 42.075 42.059 0.571 0.000 1.193 86 L HN 0.926 nan 8.230 nan 0.000 0.502 87 D N -0.408 120.353 120.400 0.602 0.000 2.312 87 D HA 0.273 4.912 4.640 -0.001 0.000 0.248 87 D C 0.005 176.542 176.300 0.394 0.000 1.086 87 D CA -0.109 54.144 54.000 0.422 0.000 0.948 87 D CB 1.343 42.197 40.800 0.089 0.000 1.162 87 D HN 0.170 nan 8.370 nan 0.000 0.446 88 S N -0.354 115.509 115.700 0.273 0.000 2.718 88 S HA 0.570 5.040 4.470 -0.001 0.000 0.300 88 S C 0.529 175.188 174.600 0.099 0.000 1.117 88 S CA -0.712 57.607 58.200 0.199 0.000 1.002 88 S CB 1.103 64.396 63.200 0.155 0.000 1.092 88 S HN 0.636 nan 8.310 nan 0.000 0.542 89 V N 0.241 120.157 119.914 0.003 0.000 3.376 89 V HA 0.348 4.468 4.120 -0.001 0.000 0.303 89 V C 1.318 177.402 176.094 -0.016 0.000 1.100 89 V CA 0.196 62.441 62.300 -0.091 0.000 1.126 89 V CB 0.288 31.947 31.823 -0.275 0.000 1.085 89 V HN 1.252 nan 8.190 nan 0.000 0.480 90 S N -0.732 114.955 115.700 -0.022 0.000 2.603 90 S HA -0.063 4.406 4.470 -0.001 0.000 0.220 90 S C 1.718 176.322 174.600 0.007 0.000 0.967 90 S CA 0.781 58.985 58.200 0.008 0.000 0.920 90 S CB -0.194 63.012 63.200 0.011 0.000 0.773 90 S HN 1.092 nan 8.310 nan 0.000 0.529 91 S N 0.660 116.358 115.700 -0.004 0.000 2.489 91 S HA 0.439 4.909 4.470 -0.001 0.000 0.228 91 S C 0.835 175.449 174.600 0.024 0.000 0.995 91 S CA 0.637 58.843 58.200 0.009 0.000 0.934 91 S CB -0.382 62.821 63.200 0.006 0.000 0.771 91 S HN 0.884 nan 8.310 nan 0.000 0.522 92 G N -1.195 107.624 108.800 0.033 0.000 2.561 92 G HA2 0.556 4.516 3.960 -0.001 0.000 0.310 92 G HA3 0.556 4.516 3.960 -0.001 0.000 0.310 92 G C 0.222 175.156 174.900 0.055 0.000 1.292 92 G CA -0.024 45.103 45.100 0.044 0.000 0.811 92 G HN 0.245 nan 8.290 nan 0.000 0.482 93 A N -1.113 121.741 122.820 0.056 0.000 2.167 93 A HA 0.464 4.783 4.320 -0.001 0.000 0.214 93 A C 1.951 179.585 177.584 0.083 0.000 1.151 93 A CA 1.626 53.699 52.037 0.059 0.000 0.735 93 A CB -0.819 18.205 19.000 0.041 0.000 0.802 93 A HN 2.720 nan 8.150 nan 0.000 0.467 94 G N -0.034 108.826 108.800 0.100 0.000 2.338 94 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.296 94 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.296 94 G C 0.541 175.510 174.900 0.115 0.000 1.040 94 G CA 0.379 45.559 45.100 0.133 0.000 1.004 94 G HN 0.262 nan 8.290 nan 0.000 0.509 95 I N 0.207 120.834 120.570 0.095 0.000 2.233 95 I HA -0.071 4.099 4.170 -0.001 0.000 0.243 95 I C 2.426 178.595 176.117 0.087 0.000 1.093 95 I CA 1.858 63.205 61.300 0.077 0.000 1.380 95 I CB -0.955 37.078 38.000 0.056 0.000 1.067 95 I HN 0.413 nan 8.210 nan 0.000 0.413 96 N N 0.687 119.448 118.700 0.102 0.000 2.171 96 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 96 N C 0.386 175.983 175.510 0.145 0.000 1.021 96 N CA 1.004 54.119 53.050 0.109 0.000 0.854 96 N CB 0.030 38.580 38.487 0.106 0.000 0.994 96 N HN 0.121 nan 8.380 nan 0.000 0.426 97 D N -0.309 120.207 120.400 0.193 0.000 2.477 97 D HA 0.226 4.865 4.640 -0.001 0.000 0.239 97 D C -1.100 175.319 176.300 0.199 0.000 1.102 97 D CA -0.265 53.886 54.000 0.252 0.000 0.901 97 D CB -0.366 40.679 40.800 0.408 0.000 1.026 97 D HN 0.115 nan 8.370 nan 0.000 0.515 98 N N 1.778 120.504 118.700 0.042 0.000 2.588 98 N HA 0.223 4.962 4.740 -0.001 0.000 0.298 98 N C 1.375 176.893 175.510 0.015 0.000 1.718 98 N CA -0.144 52.869 53.050 -0.062 0.000 0.888 98 N CB 0.495 38.694 38.487 -0.481 0.000 1.389 98 N HN 0.351 nan 8.380 nan 0.000 0.491 99 G N -0.275 108.567 108.800 0.071 0.000 2.469 99 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.219 99 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.219 99 G C 1.570 176.525 174.900 0.092 0.000 1.150 99 G CA 1.429 46.581 45.100 0.087 0.000 0.763 99 G HN 0.499 nan 8.290 nan 0.000 0.561 100 S N 0.771 116.521 115.700 0.084 0.000 2.353 100 S HA -0.018 4.451 4.470 -0.001 0.000 0.222 100 S C 2.507 177.160 174.600 0.087 0.000 1.035 100 S CA 1.800 60.048 58.200 0.081 0.000 1.025 100 S CB -1.121 62.124 63.200 0.075 0.000 0.902 100 S HN 0.493 nan 8.310 nan 0.000 0.440 101 G N 0.938 109.802 108.800 0.107 0.000 2.402 101 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.216 101 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.216 101 G C 1.624 176.592 174.900 0.113 0.000 1.162 101 G CA 0.920 46.100 45.100 0.134 0.000 0.777 101 G HN 0.577 nan 8.290 nan 0.000 0.539 102 S N 1.007 116.802 115.700 0.157 0.000 2.370 102 S HA -0.044 4.426 4.470 -0.001 0.000 0.226 102 S C 2.755 177.532 174.600 0.295 0.000 1.033 102 S CA 1.261 59.650 58.200 0.315 0.000 1.011 102 S CB -0.326 63.082 63.200 0.347 0.000 0.852 102 S HN 0.576 nan 8.310 nan 0.000 0.457 103 A N 1.296 124.210 122.820 0.156 0.000 1.929 103 A HA 0.240 4.560 4.320 -0.001 0.000 0.216 103 A C 2.322 179.963 177.584 0.094 0.000 1.176 103 A CA 1.492 53.607 52.037 0.130 0.000 0.628 103 A CB -0.938 18.171 19.000 0.182 0.000 0.816 103 A HN 0.498 nan 8.150 nan 0.000 0.444 104 A N -0.490 122.345 122.820 0.025 0.000 1.898 104 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 104 A C 2.205 179.692 177.584 -0.161 0.000 1.181 104 A CA 1.743 53.728 52.037 -0.086 0.000 0.620 104 A CB -0.849 18.046 19.000 -0.176 0.000 0.819 104 A HN 0.359 nan 8.150 nan 0.000 0.442 105 V N -0.187 119.637 119.914 -0.149 0.000 2.358 105 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 105 V C 2.484 178.521 176.094 -0.095 0.000 1.047 105 V CA 1.833 64.016 62.300 -0.194 0.000 1.035 105 V CB -0.792 30.875 31.823 -0.260 0.000 0.658 105 V HN 0.596 nan 8.190 nan 0.000 0.452 106 L N 0.625 121.937 121.223 0.149 0.000 2.012 106 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 106 L C 2.368 179.118 176.870 -0.200 0.000 1.073 106 L CA 2.350 57.163 54.840 -0.045 0.000 0.748 106 L CB -0.772 41.080 42.059 -0.345 0.000 0.891 106 L HN 0.366 nan 8.230 nan 0.000 0.431 107 E N -1.009 119.141 120.200 -0.084 0.000 2.150 107 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 107 E C 2.004 178.558 176.600 -0.077 0.000 0.985 107 E CA 1.659 58.064 56.400 0.009 0.000 0.814 107 E CB -0.330 29.432 29.700 0.103 0.000 0.752 107 E HN 0.547 nan 8.360 nan 0.000 0.466 108 T N 0.079 114.553 114.554 -0.134 0.000 2.746 108 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 108 T C 1.802 176.381 174.700 -0.202 0.000 1.039 108 T CA 1.455 63.499 62.100 -0.093 0.000 1.142 108 T CB -0.480 68.342 68.868 -0.077 0.000 0.866 108 T HN 0.342 nan 8.240 nan 0.000 0.444 109 A N 1.282 123.745 122.820 -0.595 0.000 1.902 109 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 109 A C 2.297 179.717 177.584 -0.273 0.000 1.181 109 A CA 1.244 52.794 52.037 -0.812 0.000 0.623 109 A CB -0.845 17.359 19.000 -1.326 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.443 110 L N -0.929 120.173 121.223 -0.201 0.000 2.093 110 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 110 L C 3.074 179.931 176.870 -0.021 0.000 1.085 110 L CA 0.915 55.717 54.840 -0.064 0.000 0.755 110 L CB -0.587 41.446 42.059 -0.043 0.000 0.904 110 L HN 0.443 nan 8.230 nan 0.000 0.435 111 A N -0.155 122.669 122.820 0.007 0.000 1.933 111 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 111 A C 2.360 180.070 177.584 0.210 0.000 1.175 111 A CA 1.660 53.753 52.037 0.093 0.000 0.628 111 A CB -0.775 18.278 19.000 0.089 0.000 0.814 111 A HN 0.189 nan 8.150 nan 0.000 0.444 112 V N -0.417 119.578 119.914 0.136 0.000 2.287 112 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 112 V C 2.846 178.827 176.094 -0.189 0.000 1.053 112 V CA 2.436 64.697 62.300 -0.065 0.000 1.027 112 V CB -0.815 30.716 31.823 -0.488 0.000 0.646 112 V HN 0.682 nan 8.190 nan 0.000 0.447 113 S N -0.540 114.952 115.700 -0.347 0.000 2.368 113 S HA -0.242 4.228 4.470 -0.001 0.000 0.224 113 S C 2.242 176.895 174.600 0.089 0.000 1.029 113 S CA 1.788 59.909 58.200 -0.131 0.000 0.988 113 S CB -0.374 62.800 63.200 -0.045 0.000 0.838 113 S HN 0.543 nan 8.310 nan 0.000 0.462 114 R N 0.391 120.933 120.500 0.070 0.000 2.120 114 R HA -0.013 4.327 4.340 -0.001 0.000 0.234 114 R C 1.986 178.351 176.300 0.109 0.000 1.123 114 R CA 1.369 57.518 56.100 0.083 0.000 0.975 114 R CB -0.495 29.836 30.300 0.052 0.000 0.866 114 R HN 0.461 nan 8.270 nan 0.000 0.446 115 A N -0.235 122.679 122.820 0.157 0.000 2.218 115 A HA 0.199 4.518 4.320 -0.001 0.000 0.209 115 A C 1.243 178.966 177.584 0.233 0.000 1.168 115 A CA 0.653 52.807 52.037 0.195 0.000 0.804 115 A CB -0.115 19.072 19.000 0.312 0.000 0.834 115 A HN 0.530 nan 8.150 nan 0.000 0.482 116 G N -1.411 107.532 108.800 0.238 0.000 2.273 116 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.280 116 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.280 116 G C -0.058 175.040 174.900 0.329 0.000 1.047 116 G CA 0.432 45.688 45.100 0.261 0.000 0.869 116 G HN 0.798 nan 8.290 nan 0.000 0.502 117 Y N 0.281 120.695 120.300 0.189 0.000 2.359 117 Y HA 0.507 5.057 4.550 -0.001 0.000 0.330 117 Y C 0.507 176.523 175.900 0.193 0.000 1.143 117 Y CA -1.005 57.170 58.100 0.125 0.000 1.318 117 Y CB 1.093 39.519 38.460 -0.056 0.000 1.234 117 Y HN 0.330 nan 8.280 nan 0.000 0.522 118 Q N 9.006 128.714 119.800 -0.152 0.000 2.644 118 Q HA 0.387 4.727 4.340 -0.001 0.000 0.245 118 Q C -2.693 172.959 176.000 -0.579 0.000 1.064 118 Q CA -2.288 53.370 55.803 -0.242 0.000 0.860 118 Q CB 0.625 29.324 28.738 -0.064 0.000 1.145 118 Q HN 0.437 nan 8.270 nan 0.000 0.515 119 P HA 0.031 nan 4.420 nan 0.000 0.271 119 P C -0.258 176.869 177.300 -0.289 0.000 1.218 119 P CA -0.055 62.559 63.100 -0.810 0.000 0.780 119 P CB 1.094 32.351 31.700 -0.739 0.000 0.901 120 D N 0.968 121.279 120.400 -0.149 0.000 2.117 120 D HA -0.084 4.556 4.640 -0.001 0.000 0.197 120 D C 0.511 176.782 176.300 -0.048 0.000 0.987 120 D CA 1.508 55.468 54.000 -0.067 0.000 0.829 120 D CB 0.075 40.862 40.800 -0.022 0.000 0.961 120 D HN 0.440 nan 8.370 nan 0.000 0.460 121 K N 0.539 120.907 120.400 -0.053 0.000 2.218 121 K HA 0.131 4.450 4.320 -0.001 0.000 0.276 121 K C -0.031 176.560 176.600 -0.015 0.000 1.022 121 K CA -0.520 55.756 56.287 -0.019 0.000 0.946 121 K CB 0.973 33.457 32.500 -0.025 0.000 1.000 121 K HN 0.074 nan 8.250 nan 0.000 0.468 122 H N 2.451 121.495 119.070 -0.044 0.000 2.886 122 H HA 0.080 4.636 4.556 -0.001 0.000 0.329 122 H C -0.710 174.600 175.328 -0.030 0.000 1.044 122 H CA 0.227 56.260 56.048 -0.024 0.000 1.456 122 H CB 0.265 30.026 29.762 -0.003 0.000 1.464 122 H HN 0.312 nan 8.280 nan 0.000 0.573 123 L N 6.372 127.248 121.223 -0.578 0.000 2.307 123 L HA 0.469 4.809 4.340 -0.001 0.000 0.282 123 L C 0.236 176.754 176.870 -0.586 0.000 1.051 123 L CA -0.583 53.948 54.840 -0.515 0.000 0.804 123 L CB 1.190 43.033 42.059 -0.360 0.000 1.197 123 L HN 0.631 nan 8.230 nan 0.000 0.431 124 R N 2.854 123.062 120.500 -0.487 0.000 2.538 124 R HA 0.530 4.870 4.340 -0.001 0.000 0.292 124 R C -1.731 174.319 176.300 -0.417 0.000 1.008 124 R CA -0.500 55.470 56.100 -0.217 0.000 0.896 124 R CB 1.389 31.716 30.300 0.044 0.000 1.187 124 R HN 0.320 nan 8.270 nan 0.000 0.440 125 F N 1.920 121.850 119.950 -0.034 0.000 2.470 125 F HA 0.781 5.308 4.527 -0.001 0.000 0.329 125 F C 0.292 175.850 175.800 -0.403 0.000 1.072 125 F CA -0.591 57.243 58.000 -0.277 0.000 0.989 125 F CB 2.326 41.129 39.000 -0.327 0.000 1.193 125 F HN 0.594 nan 8.300 nan 0.000 0.481 126 A N 1.791 124.212 122.820 -0.666 0.000 2.486 126 A HA 0.640 4.959 4.320 -0.001 0.000 0.300 126 A C -2.032 174.792 177.584 -1.267 0.000 1.048 126 A CA -0.614 50.898 52.037 -0.875 0.000 0.696 126 A CB 1.213 19.400 19.000 -1.355 0.000 1.278 126 A HN 0.765 nan 8.150 nan 0.000 0.405 127 W N 2.287 123.252 121.300 -0.557 0.000 2.424 127 W HA 0.401 5.061 4.660 -0.001 0.000 0.318 127 W C -1.373 175.061 176.519 -0.141 0.000 1.016 127 W CA -0.667 56.498 57.345 -0.301 0.000 1.268 127 W CB 1.387 30.799 29.460 -0.081 0.000 1.297 127 W HN 0.752 nan 8.180 nan 0.000 0.428 128 W N 1.934 123.493 121.300 0.431 0.000 2.376 128 W HA 0.521 5.181 4.660 -0.000 0.000 0.322 128 W C 0.843 177.643 176.519 0.468 0.000 1.160 128 W CA -0.521 57.064 57.345 0.401 0.000 1.218 128 W CB 0.948 30.584 29.460 0.293 0.000 1.205 128 W HN 0.340 nan 8.180 nan 0.000 0.559 129 G N 0.818 110.054 108.800 0.727 0.000 2.476 129 G HA2 0.461 4.421 3.960 -0.001 0.000 0.286 129 G HA3 0.461 4.421 3.960 -0.001 0.000 0.286 129 G C 0.456 175.525 174.900 0.282 0.000 1.177 129 G CA -0.204 45.132 45.100 0.394 0.000 0.870 129 G HN 1.369 nan 8.290 nan 0.000 0.528 130 A N -0.269 122.571 122.820 0.033 0.000 2.832 130 A HA -0.176 4.143 4.320 -0.001 0.000 0.280 130 A C 1.624 179.158 177.584 -0.082 0.000 1.464 130 A CA 1.442 53.438 52.037 -0.068 0.000 0.804 130 A CB -1.631 17.259 19.000 -0.183 0.000 1.020 130 A HN 0.809 nan 8.150 nan 0.000 0.563 131 E N 0.114 120.286 120.200 -0.046 0.000 2.153 131 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 131 E C 1.451 177.923 176.600 -0.213 0.000 0.988 131 E CA 1.464 57.757 56.400 -0.178 0.000 0.811 131 E CB -0.065 29.393 29.700 -0.403 0.000 0.746 131 E HN 0.778 nan 8.360 nan 0.000 0.466 132 E N 0.174 120.268 120.200 -0.176 0.000 2.418 132 E HA -0.100 4.250 4.350 -0.001 0.000 0.197 132 E C 1.709 178.241 176.600 -0.113 0.000 1.026 132 E CA 0.241 56.558 56.400 -0.139 0.000 0.862 132 E CB 0.039 29.667 29.700 -0.120 0.000 0.799 132 E HN 0.227 nan 8.360 nan 0.000 0.518 133 L N -0.523 120.627 121.223 -0.122 0.000 2.591 133 L HA 0.167 4.507 4.340 -0.001 0.000 0.228 133 L C 1.081 177.884 176.870 -0.112 0.000 1.133 133 L CA 0.700 55.470 54.840 -0.116 0.000 0.880 133 L CB 0.380 42.339 42.059 -0.168 0.000 1.033 133 L HN 0.157 nan 8.230 nan 0.000 0.450 134 G N -0.598 108.130 108.800 -0.119 0.000 2.462 134 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.124 134 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.124 134 G C 0.378 175.191 174.900 -0.146 0.000 1.062 134 G CA -0.346 44.685 45.100 -0.114 0.000 0.764 134 G HN 0.108 nan 8.290 nan 0.000 0.485 135 L N -1.425 119.701 121.223 -0.161 0.000 3.843 135 L HA -0.255 4.085 4.340 -0.001 0.000 0.411 135 L C 1.944 178.675 176.870 -0.232 0.000 1.205 135 L CA 0.479 55.203 54.840 -0.192 0.000 0.945 135 L CB -1.783 40.155 42.059 -0.201 0.000 1.929 135 L HN 0.412 nan 8.230 nan 0.000 0.934 136 I N 0.341 120.769 120.570 -0.236 0.000 2.252 136 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 136 I C 2.577 178.399 176.117 -0.491 0.000 1.102 136 I CA 2.159 63.267 61.300 -0.320 0.000 1.385 136 I CB -1.204 36.610 38.000 -0.310 0.000 1.064 136 I HN 0.490 nan 8.210 nan 0.000 0.414 137 G N 0.914 109.454 108.800 -0.434 0.000 2.404 137 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 137 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 137 G C 1.795 176.591 174.900 -0.173 0.000 1.174 137 G CA 1.168 46.044 45.100 -0.373 0.000 0.780 137 G HN 0.516 nan 8.290 nan 0.000 0.537 138 S N 0.618 116.069 115.700 -0.415 0.000 2.383 138 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 138 S C 2.082 176.351 174.600 -0.552 0.000 1.026 138 S CA 1.408 59.063 58.200 -0.908 0.000 0.981 138 S CB -0.211 62.233 63.200 -1.260 0.000 0.818 138 S HN 0.406 nan 8.310 nan 0.000 0.472 139 K N 0.339 120.503 120.400 -0.394 0.000 2.057 139 K HA 0.008 4.327 4.320 -0.001 0.000 0.207 139 K C 1.831 178.278 176.600 -0.254 0.000 1.049 139 K CA 1.478 57.573 56.287 -0.321 0.000 0.931 139 K CB -0.400 31.948 32.500 -0.254 0.000 0.714 139 K HN 0.414 nan 8.250 nan 0.000 0.440 140 F N 0.586 120.331 119.950 -0.343 0.000 2.095 140 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 140 F C 2.263 177.981 175.800 -0.135 0.000 1.104 140 F CA 1.463 59.310 58.000 -0.256 0.000 1.232 140 F CB -0.374 38.400 39.000 -0.377 0.000 0.987 140 F HN 0.045 nan 8.300 nan 0.000 0.475 141 Y N 0.243 120.534 120.300 -0.015 0.000 2.145 141 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 141 Y C 2.256 178.019 175.900 -0.229 0.000 1.145 141 Y CA 2.178 60.283 58.100 0.008 0.000 1.148 141 Y CB -0.783 37.797 38.460 0.200 0.000 0.981 141 Y HN -0.077 nan 8.280 nan 0.000 0.507 142 V N 0.987 120.669 119.914 -0.386 0.000 2.343 142 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 142 V C 1.934 177.769 176.094 -0.431 0.000 1.051 142 V CA 2.083 64.072 62.300 -0.519 0.000 1.036 142 V CB -0.740 30.696 31.823 -0.645 0.000 0.654 142 V HN 0.461 nan 8.190 nan 0.000 0.451 143 N N 0.681 119.138 118.700 -0.406 0.000 2.309 143 N HA -0.092 4.648 4.740 -0.001 0.000 0.182 143 N C 1.387 176.654 175.510 -0.404 0.000 1.018 143 N CA 1.004 53.833 53.050 -0.369 0.000 0.876 143 N CB -0.341 37.930 38.487 -0.360 0.000 0.972 143 N HN 0.527 nan 8.380 nan 0.000 0.434 144 N N 0.143 118.539 118.700 -0.507 0.000 2.205 144 N HA 0.036 4.775 4.740 -0.001 0.000 0.201 144 N C -0.375 174.915 175.510 -0.367 0.000 1.128 144 N CA -0.167 52.610 53.050 -0.455 0.000 0.867 144 N CB 0.831 38.960 38.487 -0.597 0.000 0.996 144 N HN 0.113 nan 8.380 nan 0.000 0.503 145 L N 2.873 123.844 121.223 -0.421 0.000 2.283 145 L HA 0.392 4.732 4.340 -0.001 0.000 0.287 145 L C -2.402 174.338 176.870 -0.215 0.000 1.073 145 L CA -1.575 53.047 54.840 -0.364 0.000 0.822 145 L CB 0.673 42.445 42.059 -0.478 0.000 1.186 145 L HN -0.177 nan 8.230 nan 0.000 0.436 146 P HA 0.011 nan 4.420 nan 0.000 0.268 146 P C 0.536 177.788 177.300 -0.080 0.000 1.208 146 P CA 0.117 63.157 63.100 -0.100 0.000 0.777 146 P CB 0.760 32.420 31.700 -0.066 0.000 0.875 147 S N 2.246 117.905 115.700 -0.069 0.000 2.400 147 S HA -0.218 4.252 4.470 -0.001 0.000 0.232 147 S C 1.860 176.443 174.600 -0.028 0.000 1.025 147 S CA 1.609 59.779 58.200 -0.050 0.000 0.993 147 S CB -0.924 62.248 63.200 -0.046 0.000 0.808 147 S HN 0.475 nan 8.310 nan 0.000 0.478 148 A N 1.109 123.914 122.820 -0.025 0.000 1.972 148 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 148 A C 1.838 179.423 177.584 0.001 0.000 1.169 148 A CA 1.849 53.880 52.037 -0.011 0.000 0.635 148 A CB -0.646 18.347 19.000 -0.013 0.000 0.810 148 A HN 0.584 nan 8.150 nan 0.000 0.446 149 D N -0.686 119.712 120.400 -0.003 0.000 2.183 149 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 149 D C 2.149 178.477 176.300 0.047 0.000 0.962 149 D CA 0.693 54.708 54.000 0.024 0.000 0.849 149 D CB -0.362 40.449 40.800 0.018 0.000 0.978 149 D HN 0.406 nan 8.370 nan 0.000 0.488 150 R N 0.772 121.284 120.500 0.020 0.000 2.105 150 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 150 R C 2.280 178.619 176.300 0.066 0.000 1.135 150 R CA 1.560 57.687 56.100 0.046 0.000 0.967 150 R CB -0.329 29.969 30.300 -0.003 0.000 0.861 150 R HN 0.212 nan 8.270 nan 0.000 0.442 151 S N 0.671 116.395 115.700 0.040 0.000 2.481 151 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 151 S C 1.487 176.118 174.600 0.052 0.000 0.996 151 S CA 0.740 58.965 58.200 0.041 0.000 0.942 151 S CB 0.044 63.258 63.200 0.022 0.000 0.768 151 S HN 0.260 nan 8.310 nan 0.000 0.520 152 K N 0.632 121.069 120.400 0.061 0.000 2.459 152 K HA 0.258 4.578 4.320 -0.001 0.000 0.193 152 K C -0.062 176.593 176.600 0.093 0.000 1.030 152 K CA 0.078 56.405 56.287 0.067 0.000 1.026 152 K CB -0.192 32.345 32.500 0.062 0.000 0.809 152 K HN 0.407 nan 8.250 nan 0.000 0.504 153 L N 1.190 122.485 121.223 0.120 0.000 2.369 153 L HA 0.076 4.415 4.340 -0.001 0.000 0.279 153 L C 1.244 178.181 176.870 0.111 0.000 1.108 153 L CA -0.471 54.458 54.840 0.147 0.000 0.852 153 L CB 1.057 43.250 42.059 0.222 0.000 1.169 153 L HN 0.130 nan 8.230 nan 0.000 0.452 154 A N 3.333 126.203 122.820 0.083 0.000 2.067 154 A HA 0.411 4.731 4.320 -0.001 0.000 0.217 154 A C 0.971 178.588 177.584 0.054 0.000 1.156 154 A CA 0.969 53.040 52.037 0.057 0.000 0.683 154 A CB -0.003 19.016 19.000 0.031 0.000 0.808 154 A HN 0.813 nan 8.150 nan 0.000 0.455 155 G N -2.774 106.064 108.800 0.063 0.000 2.387 155 G HA2 0.415 4.374 3.960 -0.001 0.000 0.294 155 G HA3 0.415 4.374 3.960 -0.001 0.000 0.294 155 G C -1.866 173.060 174.900 0.043 0.000 1.509 155 G CA -0.387 44.742 45.100 0.049 0.000 0.806 155 G HN 0.540 nan 8.290 nan 0.000 0.546 156 Y N 1.058 121.285 120.300 -0.123 0.000 2.346 156 Y HA 0.730 5.279 4.550 -0.000 0.000 0.332 156 Y C -0.962 174.828 175.900 -0.183 0.000 0.985 156 Y CA -1.200 56.727 58.100 -0.289 0.000 1.112 156 Y CB 1.449 39.436 38.460 -0.788 0.000 1.170 156 Y HN 0.507 nan 8.280 nan 0.000 0.447 157 L N 6.076 126.713 121.223 -0.977 0.000 2.296 157 L HA 0.470 4.810 4.340 -0.001 0.000 0.286 157 L C -0.677 175.457 176.870 -1.226 0.000 1.023 157 L CA -0.762 53.602 54.840 -0.793 0.000 0.812 157 L CB 1.490 43.407 42.059 -0.237 0.000 1.223 157 L HN 0.645 nan 8.230 nan 0.000 0.421 158 N N 2.319 120.317 118.700 -1.170 0.000 2.321 158 N HA 0.608 5.348 4.740 -0.001 0.000 0.299 158 N C -1.587 173.273 175.510 -1.083 0.000 1.048 158 N CA -0.322 52.270 53.050 -0.764 0.000 0.836 158 N CB 1.226 39.602 38.487 -0.185 0.000 1.269 158 N HN 0.257 nan 8.380 nan 0.000 0.486 159 F N 1.290 121.195 119.950 -0.076 0.000 2.610 159 F HA 0.294 4.821 4.527 -0.001 0.000 0.355 159 F C -0.442 175.401 175.800 0.071 0.000 1.140 159 F CA -0.876 57.094 58.000 -0.051 0.000 1.037 159 F CB 1.449 40.412 39.000 -0.062 0.000 1.287 159 F HN 0.278 nan 8.300 nan 0.000 0.457 160 D N 5.596 126.133 120.400 0.228 0.000 2.402 160 D HA 0.511 5.150 4.640 -0.001 0.000 0.252 160 D C -0.472 176.029 176.300 0.335 0.000 1.294 160 D CA -0.191 53.975 54.000 0.276 0.000 0.948 160 D CB 0.763 41.765 40.800 0.337 0.000 1.202 160 D HN 0.582 nan 8.370 nan 0.000 0.561 161 M N 3.746 123.512 119.600 0.277 0.000 4.017 161 M HA -0.181 4.298 4.480 -0.001 0.000 0.157 161 M C -0.009 176.389 176.300 0.164 0.000 1.527 161 M CA 0.364 55.814 55.300 0.249 0.000 1.088 161 M CB -0.976 31.837 32.600 0.354 0.000 1.344 161 M HN 0.590 nan 8.290 nan 0.000 0.227 162 I N -2.157 118.468 120.570 0.091 0.000 4.102 162 I HA 0.543 4.713 4.170 -0.001 0.000 0.325 162 I C 0.927 177.033 176.117 -0.017 0.000 1.471 162 I CA 0.315 61.635 61.300 0.034 0.000 1.133 162 I CB 1.158 39.224 38.000 0.110 0.000 1.184 162 I HN 0.594 nan 8.210 nan 0.000 0.451 163 G N 0.787 109.576 108.800 -0.018 0.000 4.100 163 G HA2 0.275 4.235 3.960 -0.001 0.000 0.294 163 G HA3 0.275 4.235 3.960 -0.001 0.000 0.294 163 G C -0.030 174.845 174.900 -0.043 0.000 1.040 163 G CA -0.114 44.973 45.100 -0.022 0.000 0.829 163 G HN 0.226 nan 8.290 nan 0.000 0.505 164 S N 1.627 117.266 115.700 -0.102 0.000 2.546 164 S HA 0.111 4.580 4.470 -0.001 0.000 0.290 164 S C -1.317 173.255 174.600 -0.046 0.000 1.290 164 S CA -0.401 57.756 58.200 -0.072 0.000 1.069 164 S CB 1.764 64.885 63.200 -0.131 0.000 0.846 164 S HN 0.065 nan 8.310 nan 0.000 0.495 165 P HA -0.048 nan 4.420 nan 0.000 0.222 165 P C 0.392 177.698 177.300 0.010 0.000 1.147 165 P CA 0.955 64.060 63.100 0.008 0.000 0.790 165 P CB 0.120 31.835 31.700 0.024 0.000 0.780 166 N N -1.028 117.685 118.700 0.021 0.000 2.818 166 N HA 0.167 4.906 4.740 -0.001 0.000 0.301 166 N C -2.741 172.825 175.510 0.093 0.000 1.821 166 N CA -2.604 50.470 53.050 0.039 0.000 0.930 166 N CB 0.220 38.713 38.487 0.010 0.000 1.263 166 N HN 0.009 nan 8.380 nan 0.000 0.487 167 P HA 0.292 nan 4.420 nan 0.000 0.277 167 P C 0.233 177.296 177.300 -0.394 0.000 1.240 167 P CA -0.159 62.777 63.100 -0.273 0.000 0.798 167 P CB 1.494 32.851 31.700 -0.571 0.000 0.979 168 G N 0.717 109.059 108.800 -0.764 0.000 2.521 168 G HA2 0.515 4.475 3.960 -0.001 0.000 0.323 168 G HA3 0.515 4.475 3.960 -0.001 0.000 0.323 168 G C -1.633 171.871 174.900 -2.327 0.000 1.211 168 G CA -0.556 43.445 45.100 -1.833 0.000 0.979 168 G HN 0.380 nan 8.290 nan 0.000 0.490 169 Y N 0.078 118.867 120.300 -2.520 0.000 2.686 169 Y HA 0.441 4.991 4.550 -0.000 0.000 0.331 169 Y C -0.746 174.474 175.900 -1.133 0.000 0.996 169 Y CA -0.519 56.721 58.100 -1.433 0.000 1.293 169 Y CB 0.978 38.751 38.460 -1.145 0.000 1.092 169 Y HN 0.243 nan 8.280 nan 0.000 0.524 170 F N 1.688 121.404 119.950 -0.390 0.000 2.443 170 F HA 0.673 5.199 4.527 -0.000 0.000 0.335 170 F C -0.226 175.516 175.800 -0.097 0.000 1.104 170 F CA -1.370 56.542 58.000 -0.146 0.000 1.013 170 F CB 1.376 40.337 39.000 -0.065 0.000 1.136 170 F HN -0.042 nan 8.300 nan 0.000 0.470 171 V N 3.427 123.427 119.914 0.144 0.000 2.540 171 V HA 0.304 4.424 4.120 -0.001 0.000 0.302 171 V C -0.648 175.592 176.094 0.243 0.000 1.035 171 V CA -1.142 61.206 62.300 0.080 0.000 0.873 171 V CB 1.165 33.029 31.823 0.067 0.000 0.992 171 V HN 0.400 nan 8.190 nan 0.000 0.428 172 Y N 1.948 122.220 120.300 -0.047 0.000 2.597 172 Y HA 0.121 4.670 4.550 -0.001 0.000 0.336 172 Y C 0.858 176.785 175.900 0.046 0.000 1.216 172 Y CA -0.655 57.426 58.100 -0.032 0.000 1.463 172 Y CB 0.041 38.435 38.460 -0.110 0.000 1.303 172 Y HN 0.721 nan 8.280 nan 0.000 0.576 173 D N 2.241 122.757 120.400 0.193 0.000 2.781 173 D HA 0.149 4.789 4.640 -0.001 0.000 0.254 173 D C -0.371 176.010 176.300 0.135 0.000 1.213 173 D CA 0.006 54.094 54.000 0.147 0.000 0.994 173 D CB -0.092 40.772 40.800 0.107 0.000 1.019 173 D HN 0.446 nan 8.370 nan 0.000 0.514 174 D N -0.197 120.304 120.400 0.170 0.000 3.519 174 D HA 0.058 4.698 4.640 -0.001 0.000 0.203 174 D C -0.306 176.072 176.300 0.129 0.000 1.117 174 D CA -0.375 53.717 54.000 0.154 0.000 1.295 174 D CB -0.318 40.610 40.800 0.213 0.000 0.943 174 D HN 0.273 nan 8.370 nan 0.000 0.220 175 D N 1.491 121.967 120.400 0.126 0.000 2.533 175 D HA -0.028 4.611 4.640 -0.001 0.000 0.236 175 D C -1.448 174.905 176.300 0.088 0.000 1.137 175 D CA -0.815 53.242 54.000 0.095 0.000 0.867 175 D CB 1.360 42.210 40.800 0.083 0.000 1.170 175 D HN -0.086 nan 8.370 nan 0.000 0.474 176 P HA -0.133 nan 4.420 nan 0.000 0.217 176 P C 1.373 178.711 177.300 0.063 0.000 1.151 176 P CA 0.493 63.636 63.100 0.072 0.000 0.828 176 P CB 0.222 31.959 31.700 0.060 0.000 0.788 177 V N 0.470 120.411 119.914 0.045 0.000 2.379 177 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 177 V C 2.727 178.823 176.094 0.003 0.000 1.044 177 V CA 1.436 63.752 62.300 0.027 0.000 1.036 177 V CB -1.007 30.826 31.823 0.016 0.000 0.664 177 V HN -0.031 nan 8.190 nan 0.000 0.453 178 I N 0.160 120.727 120.570 -0.004 0.000 2.179 178 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 178 I C 2.606 178.725 176.117 0.002 0.000 1.088 178 I CA 2.087 63.345 61.300 -0.071 0.000 1.357 178 I CB -0.387 37.592 38.000 -0.035 0.000 1.051 178 I HN 0.413 nan 8.210 nan 0.000 0.409 179 E N 1.583 121.861 120.200 0.130 0.000 2.077 179 E HA -0.310 4.039 4.350 -0.001 0.000 0.193 179 E C 2.216 178.939 176.600 0.205 0.000 0.989 179 E CA 1.535 58.074 56.400 0.230 0.000 0.800 179 E CB -0.008 29.804 29.700 0.185 0.000 0.746 179 E HN 0.316 nan 8.360 nan 0.000 0.452 180 K N -0.224 120.253 120.400 0.128 0.000 2.097 180 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 180 K C 2.203 178.882 176.600 0.132 0.000 1.049 180 K CA 1.780 58.139 56.287 0.121 0.000 0.933 180 K CB -0.312 32.239 32.500 0.085 0.000 0.717 180 K HN 0.061 nan 8.250 nan 0.000 0.442 181 T N -0.404 114.190 114.554 0.067 0.000 2.777 181 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 181 T C 1.420 176.221 174.700 0.169 0.000 1.040 181 T CA 1.345 63.481 62.100 0.060 0.000 1.141 181 T CB -0.237 68.581 68.868 -0.082 0.000 0.868 181 T HN 0.204 nan 8.240 nan 0.000 0.444 182 F N 1.574 121.659 119.950 0.225 0.000 2.113 182 F HA 0.150 4.676 4.527 -0.001 0.000 0.297 182 F C 2.408 178.436 175.800 0.380 0.000 1.103 182 F CA 0.995 59.179 58.000 0.306 0.000 1.248 182 F CB -0.391 38.764 39.000 0.259 0.000 0.999 182 F HN 0.151 nan 8.300 nan 0.000 0.475 183 K N 0.061 120.738 120.400 0.462 0.000 2.148 183 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 183 K C 1.679 178.440 176.600 0.269 0.000 1.050 183 K CA 1.439 57.937 56.287 0.351 0.000 0.942 183 K CB -0.499 32.139 32.500 0.230 0.000 0.724 183 K HN 0.401 nan 8.250 nan 0.000 0.446 184 N N 0.115 118.943 118.700 0.214 0.000 2.166 184 N HA -0.200 4.539 4.740 -0.001 0.000 0.186 184 N C 1.761 177.285 175.510 0.024 0.000 1.019 184 N CA 0.866 53.988 53.050 0.120 0.000 0.856 184 N CB -0.133 38.436 38.487 0.137 0.000 0.993 184 N HN 0.180 nan 8.380 nan 0.000 0.426 185 Y N 0.802 121.046 120.300 -0.093 0.000 2.145 185 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 185 Y C 1.688 177.412 175.900 -0.294 0.000 1.145 185 Y CA 1.529 59.399 58.100 -0.382 0.000 1.148 185 Y CB -0.406 37.759 38.460 -0.492 0.000 0.981 185 Y HN -0.032 nan 8.280 nan 0.000 0.507 186 F N -0.192 119.727 119.950 -0.052 0.000 2.234 186 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 186 F C 2.552 178.248 175.800 -0.173 0.000 1.087 186 F CA 1.158 59.082 58.000 -0.127 0.000 1.340 186 F CB -0.939 38.061 39.000 0.000 0.000 1.031 186 F HN 0.150 nan 8.300 nan 0.000 0.500 187 A N 0.184 123.026 122.820 0.036 0.000 1.933 187 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 187 A C 2.543 180.058 177.584 -0.113 0.000 1.175 187 A CA 1.682 53.710 52.037 -0.015 0.000 0.628 187 A CB -1.574 17.434 19.000 0.013 0.000 0.814 187 A HN 0.393 nan 8.150 nan 0.000 0.444 188 G N -0.542 108.120 108.800 -0.231 0.000 2.470 188 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.220 188 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.220 188 G C 1.305 176.021 174.900 -0.307 0.000 1.121 188 G CA 0.873 45.803 45.100 -0.283 0.000 0.766 188 G HN 0.461 nan 8.290 nan 0.000 0.553 189 L N -0.469 120.536 121.223 -0.363 0.000 2.592 189 L HA 0.167 4.507 4.340 -0.001 0.000 0.227 189 L C 0.575 177.358 176.870 -0.146 0.000 1.127 189 L CA -0.182 54.490 54.840 -0.280 0.000 0.884 189 L CB -0.231 41.622 42.059 -0.344 0.000 1.065 189 L HN 0.077 nan 8.230 nan 0.000 0.457 190 N N 0.004 118.642 118.700 -0.102 0.000 2.740 190 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 190 N C -0.779 174.720 175.510 -0.018 0.000 1.062 190 N CA 0.445 53.466 53.050 -0.049 0.000 0.704 190 N CB -1.592 36.867 38.487 -0.047 0.000 0.968 190 N HN 0.022 nan 8.380 nan 0.000 0.547 191 V N 1.188 121.108 119.914 0.010 0.000 2.357 191 V HA 0.440 4.559 4.120 -0.001 0.000 0.284 191 V C -1.720 174.444 176.094 0.118 0.000 1.018 191 V CA -1.339 60.992 62.300 0.051 0.000 0.841 191 V CB 1.979 33.787 31.823 -0.024 0.000 0.991 191 V HN 0.005 nan 8.190 nan 0.000 0.437 192 P HA 0.339 nan 4.420 nan 0.000 0.274 192 P C -0.338 177.130 177.300 0.280 0.000 1.237 192 P CA -0.010 63.173 63.100 0.138 0.000 0.793 192 P CB 0.914 32.620 31.700 0.010 0.000 0.977 193 T N -2.211 112.442 114.554 0.166 0.000 2.916 193 T HA 0.629 4.979 4.350 -0.001 0.000 0.292 193 T C -0.544 174.280 174.700 0.206 0.000 1.064 193 T CA -0.799 61.383 62.100 0.136 0.000 1.011 193 T CB 1.922 70.732 68.868 -0.097 0.000 1.152 193 T HN 0.376 nan 8.240 nan 0.000 0.510 194 E N 0.252 120.593 120.200 0.236 0.000 2.336 194 E HA 0.502 4.852 4.350 -0.001 0.000 0.267 194 E C -0.483 176.318 176.600 0.336 0.000 0.906 194 E CA -1.037 55.541 56.400 0.296 0.000 0.781 194 E CB 2.465 32.437 29.700 0.454 0.000 1.261 194 E HN 0.564 nan 8.360 nan 0.000 0.436 195 I N 1.930 122.664 120.570 0.274 0.000 2.710 195 I HA -0.062 4.108 4.170 -0.001 0.000 0.286 195 I C 0.827 177.096 176.117 0.254 0.000 1.181 195 I CA 0.314 61.748 61.300 0.223 0.000 1.430 195 I CB 0.282 38.368 38.000 0.144 0.000 1.367 195 I HN 0.351 nan 8.210 nan 0.000 0.577 196 E N 5.061 125.368 120.200 0.178 0.000 2.299 196 E HA 0.020 4.370 4.350 -0.001 0.000 0.272 196 E C 0.522 177.051 176.600 -0.120 0.000 1.043 196 E CA 0.240 56.645 56.400 0.009 0.000 0.895 196 E CB 0.865 30.552 29.700 -0.022 0.000 1.011 196 E HN 0.761 nan 8.360 nan 0.000 0.432 197 T N 0.162 114.593 114.554 -0.204 0.000 2.966 197 T HA 0.063 4.413 4.350 -0.001 0.000 0.254 197 T C 1.214 175.762 174.700 -0.252 0.000 0.961 197 T CA -0.262 61.741 62.100 -0.162 0.000 0.915 197 T CB 0.066 68.912 68.868 -0.037 0.000 1.186 197 T HN 0.348 nan 8.240 nan 0.000 0.505 198 E N 2.214 122.150 120.200 -0.441 0.000 2.051 198 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 198 E C 2.127 178.403 176.600 -0.540 0.000 0.991 198 E CA 1.833 57.804 56.400 -0.716 0.000 0.799 198 E CB -0.701 28.400 29.700 -0.999 0.000 0.748 198 E HN 0.618 nan 8.360 nan 0.000 0.449 199 G N -0.086 108.348 108.800 -0.610 0.000 2.744 199 G HA2 0.030 3.989 3.960 -0.001 0.000 0.211 199 G HA3 0.030 3.989 3.960 -0.001 0.000 0.211 199 G C 0.804 175.476 174.900 -0.380 0.000 1.146 199 G CA 1.193 45.958 45.100 -0.558 0.000 0.787 199 G HN 0.644 nan 8.290 nan 0.000 0.534 200 D N -0.845 119.337 120.400 -0.363 0.000 3.608 200 D HA -0.223 4.416 4.640 -0.001 0.000 0.152 200 D C 1.920 178.107 176.300 -0.188 0.000 0.971 200 D CA 1.756 55.610 54.000 -0.244 0.000 1.072 200 D CB -1.499 39.204 40.800 -0.161 0.000 0.507 200 D HN 1.040 nan 8.370 nan 0.000 0.520 201 G N -0.890 107.810 108.800 -0.166 0.000 2.848 201 G HA2 0.254 4.213 3.960 -0.001 0.000 0.208 201 G HA3 0.254 4.213 3.960 -0.001 0.000 0.208 201 G C 1.050 175.824 174.900 -0.209 0.000 1.152 201 G CA 1.059 46.014 45.100 -0.241 0.000 0.789 201 G HN 0.743 nan 8.290 nan 0.000 0.531 202 R N 0.827 121.244 120.500 -0.138 0.000 4.263 202 R HA 0.371 4.711 4.340 -0.001 0.000 0.248 202 R C -0.058 176.216 176.300 -0.042 0.000 1.796 202 R CA -0.002 56.038 56.100 -0.099 0.000 1.518 202 R CB -0.042 30.205 30.300 -0.088 0.000 1.342 202 R HN 0.208 nan 8.270 nan 0.000 0.706 203 S N -1.017 114.692 115.700 0.015 0.000 2.727 203 S HA 0.114 4.583 4.470 -0.001 0.000 0.278 203 S C -0.259 174.436 174.600 0.157 0.000 1.186 203 S CA -0.776 57.512 58.200 0.147 0.000 0.836 203 S CB 1.288 64.652 63.200 0.274 0.000 1.186 203 S HN 0.241 nan 8.310 nan 0.000 0.499 204 D N 0.965 121.517 120.400 0.253 0.000 2.371 204 D HA -0.050 4.590 4.640 -0.001 0.000 0.221 204 D C 1.410 177.829 176.300 0.199 0.000 0.986 204 D CA 0.661 54.699 54.000 0.062 0.000 0.899 204 D CB -0.234 40.547 40.800 -0.030 0.000 0.902 204 D HN 0.670 nan 8.370 nan 0.000 0.530 205 H N 0.362 119.614 119.070 0.302 0.000 2.491 205 H HA 0.133 4.689 4.556 -0.000 0.000 0.290 205 H C 1.836 177.301 175.328 0.228 0.000 1.050 205 H CA 0.973 57.260 56.048 0.398 0.000 1.309 205 H CB -0.460 29.578 29.762 0.460 0.000 1.392 205 H HN 0.024 nan 8.280 nan 0.000 0.554 206 A N 2.532 125.104 122.820 -0.413 0.000 1.902 206 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 206 A C 0.110 177.583 177.584 -0.185 0.000 1.181 206 A CA 1.332 53.143 52.037 -0.377 0.000 0.623 206 A CB -1.236 17.536 19.000 -0.379 0.000 0.818 206 A HN 0.434 nan 8.150 nan 0.000 0.443 207 P HA -0.090 nan 4.420 nan 0.000 0.218 207 P C 0.986 178.119 177.300 -0.279 0.000 1.149 207 P CA 0.907 63.833 63.100 -0.291 0.000 0.817 207 P CB -0.178 31.256 31.700 -0.443 0.000 0.785 208 F N 0.559 120.407 119.950 -0.170 0.000 2.128 208 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 208 F C 2.562 178.356 175.800 -0.011 0.000 1.100 208 F CA 1.351 59.308 58.000 -0.073 0.000 1.260 208 F CB -0.869 38.108 39.000 -0.037 0.000 1.009 208 F HN -0.182 nan 8.300 nan 0.000 0.476 209 K N 0.424 120.949 120.400 0.208 0.000 2.074 209 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 209 K C 1.629 178.257 176.600 0.046 0.000 1.048 209 K CA 1.871 58.236 56.287 0.130 0.000 0.926 209 K CB -0.179 32.376 32.500 0.092 0.000 0.713 209 K HN 0.115 nan 8.250 nan 0.000 0.444 210 N N 0.390 119.081 118.700 -0.016 0.000 2.459 210 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 210 N C 1.081 176.564 175.510 -0.044 0.000 1.046 210 N CA 1.222 54.243 53.050 -0.047 0.000 0.904 210 N CB 0.377 38.811 38.487 -0.090 0.000 0.964 210 N HN 0.281 nan 8.380 nan 0.000 0.444 211 V N -4.145 115.748 119.914 -0.036 0.000 3.271 211 V HA 0.578 4.697 4.120 -0.001 0.000 0.327 211 V C 1.126 177.227 176.094 0.012 0.000 1.389 211 V CA 0.126 62.406 62.300 -0.033 0.000 1.156 211 V CB -0.080 31.698 31.823 -0.075 0.000 1.103 211 V HN 0.174 nan 8.190 nan 0.000 0.453 212 G N 0.089 108.912 108.800 0.039 0.000 2.157 212 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.248 212 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.248 212 G C 0.059 175.013 174.900 0.090 0.000 0.979 212 G CA 0.024 45.157 45.100 0.055 0.000 0.650 212 G HN 0.822 nan 8.290 nan 0.000 0.529 213 V N 1.936 121.934 119.914 0.139 0.000 2.555 213 V HA 0.367 4.487 4.120 -0.001 0.000 0.286 213 V C -1.321 174.879 176.094 0.177 0.000 1.044 213 V CA -1.212 61.200 62.300 0.188 0.000 1.026 213 V CB 1.241 33.255 31.823 0.319 0.000 0.981 213 V HN 0.131 nan 8.190 nan 0.000 0.480 214 P HA 0.187 nan 4.420 nan 0.000 0.265 214 P C -0.622 176.764 177.300 0.145 0.000 1.193 214 P CA 0.314 63.487 63.100 0.122 0.000 0.765 214 P CB 0.611 32.360 31.700 0.083 0.000 0.823 215 V N 0.677 120.689 119.914 0.164 0.000 3.102 215 V HA 1.043 5.163 4.120 -0.001 0.000 0.312 215 V C -0.162 176.016 176.094 0.140 0.000 1.135 215 V CA -0.547 61.861 62.300 0.180 0.000 1.022 215 V CB 1.980 34.009 31.823 0.344 0.000 1.056 215 V HN 0.732 nan 8.190 nan 0.000 0.436 216 G N -0.963 107.861 108.800 0.040 0.000 2.548 216 G HA2 0.935 4.895 3.960 -0.001 0.000 0.301 216 G HA3 0.935 4.895 3.960 -0.001 0.000 0.301 216 G C -0.443 174.137 174.900 -0.532 0.000 1.349 216 G CA 0.041 45.140 45.100 -0.003 0.000 0.792 216 G HN 2.076 nan 8.290 nan 0.000 0.481 217 G N -1.725 106.506 108.800 -0.948 0.000 2.322 217 G HA2 0.570 4.529 3.960 -0.001 0.000 0.295 217 G HA3 0.570 4.529 3.960 -0.001 0.000 0.295 217 G C -1.922 172.042 174.900 -1.561 0.000 1.369 217 G CA -0.742 43.293 45.100 -1.776 0.000 0.821 217 G HN 0.871 nan 8.290 nan 0.000 0.536 218 L N -0.284 120.261 121.223 -1.130 0.000 2.370 218 L HA 0.885 5.224 4.340 -0.001 0.000 0.266 218 L C -1.170 175.690 176.870 -0.016 0.000 1.002 218 L CA -0.909 53.660 54.840 -0.452 0.000 0.818 218 L CB 2.357 44.259 42.059 -0.261 0.000 1.325 218 L HN 0.604 nan 8.230 nan 0.000 0.418 219 F N 0.320 120.227 119.950 -0.071 0.000 2.650 219 F HA 0.376 4.903 4.527 -0.000 0.000 0.310 219 F C 0.237 176.001 175.800 -0.059 0.000 1.112 219 F CA -0.629 57.362 58.000 -0.015 0.000 0.986 219 F CB 2.021 41.041 39.000 0.034 0.000 1.285 219 F HN 0.463 nan 8.300 nan 0.000 0.440 220 T N 1.075 115.260 114.554 -0.616 0.000 3.085 220 T HA 0.608 4.958 4.350 -0.001 0.000 0.264 220 T C 0.547 174.628 174.700 -1.032 0.000 1.019 220 T CA 0.028 61.662 62.100 -0.776 0.000 0.910 220 T CB -0.516 67.999 68.868 -0.588 0.000 1.059 220 T HN 1.819 nan 8.240 nan 0.000 0.542 221 G N 0.034 107.625 108.800 -2.014 0.000 2.650 221 G HA2 0.434 4.394 3.960 -0.001 0.000 0.686 221 G HA3 0.434 4.394 3.960 -0.001 0.000 0.686 221 G C -0.221 174.220 174.900 -0.765 0.000 1.205 221 G CA -0.549 43.531 45.100 -1.700 0.000 0.781 221 G HN 0.888 nan 8.290 nan 0.000 0.648 222 A N 0.250 122.873 122.820 -0.327 0.000 3.191 222 A HA 0.941 5.260 4.320 -0.001 0.000 0.191 222 A C 2.112 179.612 177.584 -0.140 0.000 1.221 222 A CA 0.877 52.728 52.037 -0.310 0.000 1.399 222 A CB -0.427 18.174 19.000 -0.666 0.000 1.688 222 A HN 2.365 nan 8.150 nan 0.000 0.593 223 G N -1.424 107.207 108.800 -0.281 0.000 2.650 223 G HA2 0.243 4.203 3.960 -0.001 0.000 0.214 223 G HA3 0.243 4.203 3.960 -0.001 0.000 0.214 223 G C 0.247 175.274 174.900 0.211 0.000 1.136 223 G CA 0.281 45.397 45.100 0.026 0.000 0.789 223 G HN 0.322 nan 8.290 nan 0.000 0.536 224 Y N 1.797 122.148 120.300 0.086 0.000 2.426 224 Y HA 0.267 4.816 4.550 -0.001 0.000 0.344 224 Y C 1.402 177.295 175.900 -0.012 0.000 1.256 224 Y CA -1.014 57.152 58.100 0.111 0.000 1.451 224 Y CB 0.312 38.914 38.460 0.236 0.000 1.342 224 Y HN -0.009 nan 8.280 nan 0.000 0.600 225 T N 0.163 114.736 114.554 0.033 0.000 2.856 225 T HA 0.283 4.633 4.350 -0.001 0.000 0.292 225 T C -0.248 174.228 174.700 -0.374 0.000 0.980 225 T CA -1.192 60.791 62.100 -0.194 0.000 1.091 225 T CB 0.890 69.686 68.868 -0.118 0.000 0.936 225 T HN 0.539 nan 8.240 nan 0.000 0.503 226 K N 2.724 122.712 120.400 -0.687 0.000 2.416 226 K HA 0.207 4.527 4.320 -0.001 0.000 0.283 226 K C 0.655 177.177 176.600 -0.130 0.000 1.037 226 K CA -0.487 55.473 56.287 -0.545 0.000 0.995 226 K CB 0.327 32.541 32.500 -0.476 0.000 0.938 226 K HN 0.859 nan 8.250 nan 0.000 0.475 227 S N 3.266 118.986 115.700 0.033 0.000 2.645 227 S HA 0.260 4.730 4.470 -0.001 0.000 0.266 227 S C 1.345 175.957 174.600 0.020 0.000 1.258 227 S CA -0.240 57.980 58.200 0.033 0.000 0.990 227 S CB 1.496 64.740 63.200 0.073 0.000 0.967 227 S HN 0.692 nan 8.310 nan 0.000 0.556 228 A N 1.503 124.325 122.820 0.004 0.000 1.917 228 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 228 A C 2.413 179.990 177.584 -0.012 0.000 1.182 228 A CA 2.126 54.160 52.037 -0.004 0.000 0.633 228 A CB -1.772 17.223 19.000 -0.009 0.000 0.819 228 A HN 1.397 nan 8.150 nan 0.000 0.448 229 A N -1.028 121.782 122.820 -0.018 0.000 1.930 229 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 229 A C 2.118 179.634 177.584 -0.115 0.000 1.175 229 A CA 1.648 53.649 52.037 -0.059 0.000 0.627 229 A CB -0.512 18.454 19.000 -0.056 0.000 0.815 229 A HN 0.669 nan 8.150 nan 0.000 0.443 230 Q N -0.729 119.040 119.800 -0.052 0.000 2.079 230 Q HA -0.039 4.301 4.340 -0.001 0.000 0.200 230 Q C 2.389 178.421 176.000 0.053 0.000 0.974 230 Q CA 1.243 57.008 55.803 -0.064 0.000 0.840 230 Q CB -0.351 28.572 28.738 0.309 0.000 0.898 230 Q HN 0.678 nan 8.270 nan 0.000 0.430 231 A N 0.781 123.649 122.820 0.080 0.000 1.972 231 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 231 A C 2.014 179.621 177.584 0.039 0.000 1.169 231 A CA 1.067 53.159 52.037 0.091 0.000 0.635 231 A CB -0.252 18.779 19.000 0.052 0.000 0.810 231 A HN 0.236 nan 8.150 nan 0.000 0.446 232 Q N 0.233 120.019 119.800 -0.024 0.000 2.119 232 Q HA -0.181 4.159 4.340 -0.001 0.000 0.201 232 Q C 2.006 177.954 176.000 -0.086 0.000 0.972 232 Q CA 1.833 57.608 55.803 -0.046 0.000 0.847 232 Q CB -0.340 28.361 28.738 -0.062 0.000 0.903 232 Q HN 0.963 nan 8.270 nan 0.000 0.433 233 K N -1.816 118.458 120.400 -0.209 0.000 2.314 233 K HA -0.044 4.276 4.320 -0.001 0.000 0.198 233 K C 1.132 177.620 176.600 -0.185 0.000 1.045 233 K CA 0.530 56.619 56.287 -0.330 0.000 0.988 233 K CB 0.188 32.298 32.500 -0.650 0.000 0.783 233 K HN 0.133 nan 8.250 nan 0.000 0.484 234 W N 1.525 122.856 121.300 0.051 0.000 2.725 234 W HA 0.331 4.990 4.660 -0.001 0.000 0.336 234 W C 0.536 177.107 176.519 0.086 0.000 1.012 234 W CA 0.458 57.858 57.345 0.092 0.000 1.566 234 W CB 0.302 29.843 29.460 0.136 0.000 1.068 234 W HN 0.397 nan 8.180 nan 0.000 0.546 235 G N 0.965 109.911 108.800 0.243 0.000 2.693 235 G HA2 0.245 4.204 3.960 -0.001 0.000 0.226 235 G HA3 0.245 4.204 3.960 -0.001 0.000 0.226 235 G C 0.504 175.501 174.900 0.163 0.000 1.354 235 G CA 0.407 45.605 45.100 0.163 0.000 0.873 235 G HN 1.086 nan 8.290 nan 0.000 0.562 236 G N -2.667 106.197 108.800 0.106 0.000 2.488 236 G HA2 0.359 4.319 3.960 -0.001 0.000 0.237 236 G HA3 0.359 4.319 3.960 -0.001 0.000 0.237 236 G C 0.042 174.971 174.900 0.047 0.000 1.209 236 G CA 0.705 45.851 45.100 0.076 0.000 0.929 236 G HN 2.342 nan 8.290 nan 0.000 0.578 237 T N 1.419 115.987 114.554 0.023 0.000 2.892 237 T HA 0.730 5.080 4.350 -0.001 0.000 0.311 237 T C 0.464 175.147 174.700 -0.028 0.000 1.033 237 T CA 0.674 62.773 62.100 -0.002 0.000 0.991 237 T CB 1.199 70.061 68.868 -0.010 0.000 0.981 237 T HN 1.802 nan 8.240 nan 0.000 0.457 238 A N 1.817 124.626 122.820 -0.017 0.000 2.498 238 A HA 0.572 4.892 4.320 -0.001 0.000 0.239 238 A C 1.583 179.137 177.584 -0.049 0.000 1.068 238 A CA 0.584 52.600 52.037 -0.034 0.000 0.766 238 A CB -0.599 18.391 19.000 -0.016 0.000 1.003 238 A HN 1.735 nan 8.150 nan 0.000 0.497 239 G N 0.407 109.163 108.800 -0.072 0.000 2.176 239 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.253 239 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.253 239 G C 0.144 174.999 174.900 -0.075 0.000 0.979 239 G CA 0.495 45.557 45.100 -0.064 0.000 0.641 239 G HN 0.860 nan 8.290 nan 0.000 0.530 240 Q N 0.117 119.856 119.800 -0.100 0.000 2.301 240 Q HA 0.736 5.075 4.340 -0.001 0.000 0.267 240 Q C 0.553 176.453 176.000 -0.167 0.000 1.035 240 Q CA 0.039 55.786 55.803 -0.093 0.000 0.856 240 Q CB 1.758 30.459 28.738 -0.061 0.000 1.337 240 Q HN 0.853 nan 8.270 nan 0.000 0.450 241 A N 1.240 123.994 122.820 -0.109 0.000 2.507 241 A HA 0.089 4.408 4.320 -0.001 0.000 0.235 241 A C 0.483 177.973 177.584 -0.155 0.000 1.070 241 A CA 0.051 52.019 52.037 -0.115 0.000 0.768 241 A CB -0.091 18.916 19.000 0.013 0.000 1.011 241 A HN 0.687 nan 8.150 nan 0.000 0.502 242 F N 0.091 120.038 119.950 -0.006 0.000 2.126 242 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 242 F C 1.185 176.941 175.800 -0.073 0.000 1.096 242 F CA 2.135 60.097 58.000 -0.062 0.000 1.255 242 F CB 0.019 38.936 39.000 -0.139 0.000 0.997 242 F HN 0.519 nan 8.300 nan 0.000 0.479 243 D N -0.825 119.651 120.400 0.126 0.000 2.440 243 D HA 0.215 4.855 4.640 -0.001 0.000 0.252 243 D C 0.682 177.048 176.300 0.111 0.000 1.180 243 D CA -0.305 53.752 54.000 0.095 0.000 0.894 243 D CB 0.727 41.584 40.800 0.094 0.000 1.111 243 D HN -0.016 nan 8.370 nan 0.000 0.544 244 R N 1.632 122.183 120.500 0.085 0.000 2.328 244 R HA 0.049 4.389 4.340 -0.001 0.000 0.207 244 R C 0.775 177.140 176.300 0.108 0.000 1.056 244 R CA 0.597 56.746 56.100 0.083 0.000 1.016 244 R CB 0.139 30.470 30.300 0.052 0.000 0.872 244 R HN 0.356 nan 8.270 nan 0.000 0.471 245 c N -0.250 118.429 118.600 0.131 0.000 2.976 245 c HA 0.189 4.759 4.570 -0.001 0.000 0.274 245 c C -0.268 173.936 174.090 0.190 0.000 1.487 245 c CA -1.137 55.272 56.329 0.133 0.000 1.789 245 c CB -1.230 41.342 42.510 0.102 0.000 2.771 245 c HN 0.349 nan 8.230 nan 0.000 0.551 246 Y N 2.066 122.405 120.300 0.066 0.000 2.802 246 Y HA 0.030 4.579 4.550 -0.001 0.000 0.333 246 Y C 1.240 177.216 175.900 0.127 0.000 1.244 246 Y CA 0.938 59.062 58.100 0.040 0.000 1.558 246 Y CB -0.689 37.751 38.460 -0.034 0.000 1.233 246 Y HN 0.656 nan 8.280 nan 0.000 0.547 247 H N 2.161 121.080 119.070 -0.251 0.000 2.921 247 H HA -0.200 4.356 4.556 -0.001 0.000 0.281 247 H C -0.014 175.257 175.328 -0.095 0.000 1.165 247 H CA 0.443 56.323 56.048 -0.279 0.000 1.151 247 H CB -1.056 28.383 29.762 -0.539 0.000 1.311 247 H HN 0.504 nan 8.280 nan 0.000 0.361 248 S N -1.177 114.582 115.700 0.097 0.000 2.704 248 S HA 0.293 4.763 4.470 -0.001 0.000 0.305 248 S C 1.148 175.786 174.600 0.064 0.000 1.107 248 S CA -0.378 57.866 58.200 0.074 0.000 0.993 248 S CB 1.985 65.235 63.200 0.083 0.000 1.110 248 S HN 0.247 nan 8.310 nan 0.000 0.534 249 S N 0.897 116.627 115.700 0.050 0.000 2.447 249 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 249 S C 1.790 176.418 174.600 0.047 0.000 1.006 249 S CA 1.059 59.285 58.200 0.043 0.000 0.957 249 S CB -0.617 62.603 63.200 0.033 0.000 0.773 249 S HN 0.885 nan 8.310 nan 0.000 0.507 250 c N 1.024 119.656 118.600 0.053 0.000 2.551 250 c HA 0.262 4.832 4.570 -0.001 0.000 0.284 250 c C 0.728 174.856 174.090 0.064 0.000 1.329 250 c CA -1.056 55.305 56.329 0.052 0.000 1.683 250 c CB -1.675 40.865 42.510 0.049 0.000 1.730 250 c HN 0.237 nan 8.230 nan 0.000 0.591 251 D N 2.662 123.108 120.400 0.077 0.000 2.688 251 D HA 0.205 4.845 4.640 -0.001 0.000 0.228 251 D C 0.762 177.105 176.300 0.072 0.000 1.116 251 D CA 0.468 54.522 54.000 0.090 0.000 1.023 251 D CB 0.074 40.947 40.800 0.122 0.000 1.100 251 D HN 0.785 nan 8.370 nan 0.000 0.487 252 S N 0.523 116.256 115.700 0.056 0.000 2.776 252 S HA 0.355 4.825 4.470 -0.001 0.000 0.306 252 S C 1.544 176.165 174.600 0.035 0.000 1.114 252 S CA -0.819 57.405 58.200 0.040 0.000 0.973 252 S CB 0.618 63.837 63.200 0.032 0.000 1.250 252 S HN 0.220 nan 8.310 nan 0.000 0.549 253 L N 0.842 122.078 121.223 0.022 0.000 2.265 253 L HA -0.059 4.281 4.340 -0.001 0.000 0.215 253 L C 2.359 179.240 176.870 0.019 0.000 1.117 253 L CA 0.980 55.830 54.840 0.017 0.000 0.782 253 L CB -0.648 41.414 42.059 0.005 0.000 0.914 253 L HN 0.681 nan 8.230 nan 0.000 0.441 254 S N -0.617 115.096 115.700 0.022 0.000 2.561 254 S HA -0.073 4.397 4.470 -0.001 0.000 0.225 254 S C 1.132 175.749 174.600 0.028 0.000 0.977 254 S CA 0.417 58.630 58.200 0.022 0.000 0.926 254 S CB -0.345 62.868 63.200 0.021 0.000 0.769 254 S HN 0.362 nan 8.310 nan 0.000 0.533 255 N N 1.663 120.385 118.700 0.036 0.000 2.758 255 N HA 0.212 4.952 4.740 -0.001 0.000 0.293 255 N C -1.137 174.398 175.510 0.041 0.000 1.273 255 N CA 0.067 53.144 53.050 0.044 0.000 1.022 255 N CB -0.063 38.461 38.487 0.061 0.000 1.334 255 N HN 0.087 nan 8.380 nan 0.000 0.519 256 I N 0.275 120.863 120.570 0.030 0.000 2.619 256 I HA 0.231 4.400 4.170 -0.001 0.000 0.292 256 I C -0.491 175.636 176.117 0.018 0.000 1.100 256 I CA -0.721 60.593 61.300 0.024 0.000 1.043 256 I CB 1.847 39.861 38.000 0.024 0.000 1.239 256 I HN 0.188 nan 8.210 nan 0.000 0.420 257 N N 4.815 123.521 118.700 0.010 0.000 2.420 257 N HA 0.084 4.824 4.740 -0.001 0.000 0.249 257 N C 0.215 175.740 175.510 0.023 0.000 1.033 257 N CA -0.255 52.804 53.050 0.014 0.000 0.944 257 N CB 1.395 39.883 38.487 0.001 0.000 1.113 257 N HN 0.410 nan 8.380 nan 0.000 0.502 258 D N 2.407 122.824 120.400 0.027 0.000 2.117 258 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 258 D C 1.351 177.678 176.300 0.043 0.000 0.987 258 D CA 1.576 55.592 54.000 0.028 0.000 0.829 258 D CB 0.001 40.813 40.800 0.019 0.000 0.961 258 D HN 0.552 nan 8.370 nan 0.000 0.460 259 T N 0.438 115.028 114.554 0.059 0.000 2.746 259 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 259 T C 1.987 176.775 174.700 0.146 0.000 1.039 259 T CA 1.531 63.684 62.100 0.088 0.000 1.142 259 T CB -0.285 68.642 68.868 0.098 0.000 0.866 259 T HN 0.201 nan 8.240 nan 0.000 0.444 260 A N 1.124 124.039 122.820 0.157 0.000 1.898 260 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 260 A C 2.230 179.895 177.584 0.135 0.000 1.181 260 A CA 1.185 53.340 52.037 0.196 0.000 0.620 260 A CB -0.776 18.188 19.000 -0.061 0.000 0.819 260 A HN 0.405 nan 8.150 nan 0.000 0.442 261 L N 0.145 121.408 121.223 0.067 0.000 2.046 261 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 261 L C 1.943 178.842 176.870 0.047 0.000 1.077 261 L CA 2.685 57.555 54.840 0.049 0.000 0.747 261 L CB -0.571 41.507 42.059 0.031 0.000 0.896 261 L HN 0.451 nan 8.230 nan 0.000 0.432 262 D N -0.612 119.818 120.400 0.049 0.000 2.084 262 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 262 D C 2.318 178.638 176.300 0.032 0.000 0.985 262 D CA 1.437 55.452 54.000 0.025 0.000 0.826 262 D CB 0.019 40.832 40.800 0.023 0.000 0.978 262 D HN 0.261 nan 8.370 nan 0.000 0.456 263 R N -0.155 120.397 120.500 0.087 0.000 2.083 263 R HA -0.060 4.280 4.340 -0.001 0.000 0.237 263 R C 2.090 178.436 176.300 0.076 0.000 1.137 263 R CA 1.335 57.491 56.100 0.094 0.000 0.951 263 R CB -0.246 30.155 30.300 0.169 0.000 0.851 263 R HN 0.257 nan 8.270 nan 0.000 0.434 264 N N -0.074 118.734 118.700 0.181 0.000 2.270 264 N HA -0.045 4.695 4.740 -0.001 0.000 0.181 264 N C 1.655 177.167 175.510 0.004 0.000 1.016 264 N CA 1.019 54.178 53.050 0.181 0.000 0.870 264 N CB 0.010 38.620 38.487 0.204 0.000 0.979 264 N HN 0.086 nan 8.380 nan 0.000 0.431 265 S N 1.176 116.848 115.700 -0.047 0.000 2.368 265 S HA -0.088 4.382 4.470 -0.001 0.000 0.224 265 S C 1.229 175.718 174.600 -0.185 0.000 1.029 265 S CA 0.973 59.095 58.200 -0.130 0.000 0.988 265 S CB -0.132 63.019 63.200 -0.083 0.000 0.838 265 S HN 0.297 nan 8.310 nan 0.000 0.462 266 D N 1.760 122.039 120.400 -0.202 0.000 2.144 266 D HA 0.009 4.649 4.640 -0.001 0.000 0.199 266 D C 2.093 177.990 176.300 -0.672 0.000 0.984 266 D CA 1.175 54.965 54.000 -0.350 0.000 0.834 266 D CB -0.426 40.226 40.800 -0.247 0.000 0.955 266 D HN 0.391 nan 8.370 nan 0.000 0.465 267 A N 0.992 123.404 122.820 -0.681 0.000 1.930 267 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 267 A C 2.307 179.891 177.584 0.001 0.000 1.175 267 A CA 1.908 53.594 52.037 -0.584 0.000 0.627 267 A CB -0.599 18.308 19.000 -0.156 0.000 0.815 267 A HN 0.221 nan 8.150 nan 0.000 0.443 268 A N 0.096 122.928 122.820 0.019 0.000 1.883 268 A HA 0.107 4.427 4.320 -0.001 0.000 0.217 268 A C 2.524 180.129 177.584 0.035 0.000 1.186 268 A CA 2.270 54.328 52.037 0.035 0.000 0.624 268 A CB -1.094 17.532 19.000 -0.623 0.000 0.822 268 A HN 1.065 nan 8.150 nan 0.000 0.444 269 A N -1.149 121.636 122.820 -0.058 0.000 1.902 269 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 269 A C 2.004 179.628 177.584 0.068 0.000 1.181 269 A CA 2.105 54.172 52.037 0.050 0.000 0.623 269 A CB -0.909 18.019 19.000 -0.120 0.000 0.818 269 A HN 0.792 nan 8.150 nan 0.000 0.443 270 H N 0.012 118.963 119.070 -0.199 0.000 2.319 270 H HA -0.033 4.523 4.556 -0.001 0.000 0.299 270 H C 2.173 177.488 175.328 -0.021 0.000 1.092 270 H CA 2.230 58.179 56.048 -0.164 0.000 1.302 270 H CB -0.223 29.345 29.762 -0.325 0.000 1.373 270 H HN 0.392 nan 8.280 nan 0.000 0.497 271 A N 0.383 123.214 122.820 0.019 0.000 1.898 271 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 271 A C 2.557 180.100 177.584 -0.068 0.000 1.181 271 A CA 1.574 53.524 52.037 -0.144 0.000 0.620 271 A CB -0.782 17.944 19.000 -0.455 0.000 0.819 271 A HN 0.514 nan 8.150 nan 0.000 0.442 272 I N -1.944 118.671 120.570 0.074 0.000 2.226 272 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 272 I C 2.589 178.762 176.117 0.093 0.000 1.100 272 I CA 1.156 62.511 61.300 0.091 0.000 1.374 272 I CB -0.267 37.844 38.000 0.185 0.000 1.057 272 I HN 0.545 nan 8.210 nan 0.000 0.413 273 W N 1.258 122.490 121.300 -0.113 0.000 2.378 273 W HA -0.233 4.427 4.660 -0.001 0.000 0.313 273 W C 3.020 179.464 176.519 -0.125 0.000 1.197 273 W CA 2.121 59.372 57.345 -0.157 0.000 1.304 273 W CB -0.653 28.599 29.460 -0.346 0.000 1.148 273 W HN 0.306 nan 8.180 nan 0.000 0.494 274 T N -0.888 113.660 114.554 -0.009 0.000 2.746 274 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 274 T C 1.818 176.497 174.700 -0.035 0.000 1.039 274 T CA 1.156 63.210 62.100 -0.078 0.000 1.142 274 T CB -0.867 67.874 68.868 -0.212 0.000 0.866 274 T HN 0.076 nan 8.240 nan 0.000 0.444 275 L N 1.845 123.037 121.223 -0.053 0.000 2.554 275 L HA 0.184 4.524 4.340 -0.001 0.000 0.226 275 L C 2.490 179.343 176.870 -0.029 0.000 1.137 275 L CA 0.779 55.589 54.840 -0.051 0.000 0.863 275 L CB -0.239 41.768 42.059 -0.088 0.000 0.985 275 L HN 0.475 nan 8.230 nan 0.000 0.451 276 S N -3.227 112.468 115.700 -0.009 0.000 2.540 276 S HA 0.195 4.665 4.470 -0.001 0.000 0.218 276 S C 0.825 175.433 174.600 0.012 0.000 0.977 276 S CA -0.575 57.614 58.200 -0.019 0.000 0.918 276 S CB 0.246 63.412 63.200 -0.057 0.000 0.806 276 S HN 0.143 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.732 115.700 0.053 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 277 S CA 0.000 58.238 58.200 0.064 0.000 1.107 277 S CB 0.000 63.257 63.200 0.094 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517