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 2jix_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGASIS SYYWSWIRQP PGKGLEWIGY DATA SEQUENCE IGGEGSTNYN PSLKSRVTIS VDTSKNQFSL KLRSVTAADT AVYYcARERL DATA SEQUENCE GIGDYWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 1 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 1 Q CB 0.000 28.696 28.738 -0.071 0.000 1.108 2 V N 2.440 122.212 119.914 -0.237 0.000 2.472 2 V HA 0.709 4.828 4.120 -0.000 0.000 0.290 2 V C -0.398 175.605 176.094 -0.152 0.000 1.037 2 V CA -0.441 61.742 62.300 -0.195 0.000 0.908 2 V CB 1.607 33.233 31.823 -0.329 0.000 0.985 2 V HN 0.734 nan 8.190 nan 0.000 0.454 3 Q N 4.325 124.105 119.800 -0.033 0.000 2.305 3 Q HA 0.573 4.913 4.340 -0.000 0.000 0.271 3 Q C -1.787 174.247 176.000 0.057 0.000 1.046 3 Q CA -0.700 55.106 55.803 0.004 0.000 0.798 3 Q CB 3.152 31.890 28.738 -0.000 0.000 1.286 3 Q HN 0.437 nan 8.270 nan 0.000 0.435 4 L N 2.093 123.366 121.223 0.083 0.000 2.362 4 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 4 L C -0.415 176.499 176.870 0.074 0.000 0.998 4 L CA -0.428 54.469 54.840 0.096 0.000 0.820 4 L CB 1.906 44.058 42.059 0.155 0.000 1.270 4 L HN 0.584 nan 8.230 nan 0.000 0.415 5 Q N 3.416 123.239 119.800 0.039 0.000 2.263 5 Q HA 0.279 4.619 4.340 -0.000 0.000 0.262 5 Q C -0.969 175.045 176.000 0.023 0.000 0.984 5 Q CA -0.428 55.398 55.803 0.038 0.000 0.813 5 Q CB 2.679 31.432 28.738 0.024 0.000 1.299 5 Q HN 0.752 nan 8.270 nan 0.000 0.428 6 E N 1.327 121.560 120.200 0.056 0.000 2.250 6 E HA 0.724 5.074 4.350 -0.000 0.000 0.265 6 E C -0.426 176.199 176.600 0.042 0.000 1.033 6 E CA -0.572 55.875 56.400 0.078 0.000 0.888 6 E CB 1.668 31.478 29.700 0.183 0.000 1.151 6 E HN 0.546 nan 8.360 nan 0.000 0.412 7 S N -1.711 114.006 115.700 0.028 0.000 2.656 7 S HA 0.609 5.079 4.470 -0.000 0.000 0.273 7 S C 0.456 175.027 174.600 -0.049 0.000 1.168 7 S CA -0.206 57.985 58.200 -0.015 0.000 0.817 7 S CB 1.214 64.401 63.200 -0.023 0.000 1.146 7 S HN 1.244 nan 8.310 nan 0.000 0.475 8 G N 0.766 109.528 108.800 -0.063 0.000 2.132 8 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.234 8 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.234 8 G C -1.360 173.477 174.900 -0.104 0.000 0.989 8 G CA 0.077 45.125 45.100 -0.087 0.000 0.676 8 G HN 0.822 nan 8.290 nan 0.000 0.522 9 P HA 0.433 nan 4.420 nan 0.000 0.317 9 P C 1.622 178.860 177.300 -0.103 0.000 1.427 9 P CA 1.413 64.451 63.100 -0.103 0.000 0.820 9 P CB -0.343 31.307 31.700 -0.084 0.000 1.894 10 G N -2.159 106.585 108.800 -0.093 0.000 2.513 10 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.227 10 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.227 10 G C -1.379 173.473 174.900 -0.080 0.000 1.176 10 G CA -0.168 44.887 45.100 -0.076 0.000 0.967 10 G HN 0.533 nan 8.290 nan 0.000 0.587 11 L N -0.966 120.225 121.223 -0.054 0.000 2.257 11 L HA 0.957 5.297 4.340 -0.000 0.000 0.257 11 L C 0.143 176.996 176.870 -0.029 0.000 1.033 11 L CA -1.170 53.651 54.840 -0.033 0.000 0.835 11 L CB 1.775 43.843 42.059 0.015 0.000 1.398 11 L HN 0.850 nan 8.230 nan 0.000 0.429 12 V N 0.039 119.947 119.914 -0.010 0.000 2.777 12 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 12 V C -0.788 175.312 176.094 0.010 0.000 1.112 12 V CA -1.030 61.259 62.300 -0.020 0.000 0.917 12 V CB 2.257 34.046 31.823 -0.056 0.000 1.018 12 V HN 0.790 nan 8.190 nan 0.000 0.426 13 K N 4.544 124.950 120.400 0.009 0.000 2.322 13 K HA 0.359 4.678 4.320 -0.000 0.000 0.283 13 K C -2.444 174.161 176.600 0.008 0.000 1.042 13 K CA -1.373 54.925 56.287 0.018 0.000 0.958 13 K CB 0.997 33.505 32.500 0.014 0.000 0.984 13 K HN 0.284 nan 8.250 nan 0.000 0.473 14 P HA -0.127 nan 4.420 nan 0.000 0.213 14 P C -0.405 176.897 177.300 0.003 0.000 1.492 14 P CA 0.639 63.746 63.100 0.012 0.000 1.034 14 P CB -0.327 31.384 31.700 0.020 0.000 1.816 15 S N -1.994 113.703 115.700 -0.005 0.000 1.962 15 S HA -0.048 4.422 4.470 -0.000 0.000 0.193 15 S C 0.531 175.119 174.600 -0.020 0.000 0.756 15 S CA -0.515 57.679 58.200 -0.010 0.000 1.439 15 S CB -0.814 62.382 63.200 -0.007 0.000 0.887 15 S HN 0.251 nan 8.310 nan 0.000 0.347 16 E N 2.586 122.773 120.200 -0.022 0.000 2.485 16 E HA 0.233 4.582 4.350 -0.000 0.000 0.266 16 E C -0.044 176.526 176.600 -0.051 0.000 1.090 16 E CA 1.115 57.495 56.400 -0.033 0.000 0.987 16 E CB 0.492 30.175 29.700 -0.028 0.000 0.974 16 E HN 0.563 nan 8.360 nan 0.000 0.455 17 T N 1.452 115.967 114.554 -0.065 0.000 2.902 17 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 17 T C -0.142 174.484 174.700 -0.124 0.000 1.009 17 T CA -0.979 61.065 62.100 -0.092 0.000 1.051 17 T CB 0.935 69.749 68.868 -0.090 0.000 0.999 17 T HN 0.427 nan 8.240 nan 0.000 0.474 18 L N 2.182 123.302 121.223 -0.173 0.000 2.295 18 L HA 0.648 4.988 4.340 -0.000 0.000 0.285 18 L C -0.701 175.995 176.870 -0.291 0.000 1.035 18 L CA -0.452 54.243 54.840 -0.241 0.000 0.806 18 L CB 1.620 43.491 42.059 -0.313 0.000 1.214 18 L HN 0.849 nan 8.230 nan 0.000 0.426 19 S N 6.456 121.989 115.700 -0.278 0.000 2.539 19 S HA 0.481 4.951 4.470 -0.000 0.000 0.235 19 S C -0.420 174.001 174.600 -0.298 0.000 1.326 19 S CA -0.542 57.492 58.200 -0.276 0.000 1.183 19 S CB 0.625 63.713 63.200 -0.186 0.000 1.073 19 S HN 0.463 nan 8.310 nan 0.000 0.480 20 L N 2.363 123.327 121.223 -0.432 0.000 2.375 20 L HA 0.741 5.081 4.340 -0.000 0.000 0.268 20 L C 0.684 177.377 176.870 -0.296 0.000 1.058 20 L CA -0.518 54.083 54.840 -0.399 0.000 0.803 20 L CB 1.634 43.338 42.059 -0.591 0.000 1.212 20 L HN 0.546 nan 8.230 nan 0.000 0.451 21 T N -0.788 113.708 114.554 -0.098 0.000 2.909 21 T HA 0.411 4.760 4.350 -0.000 0.000 0.299 21 T C -1.116 173.632 174.700 0.080 0.000 1.073 21 T CA -0.662 61.442 62.100 0.007 0.000 0.999 21 T CB 1.712 70.551 68.868 -0.049 0.000 1.098 21 T HN 0.712 nan 8.240 nan 0.000 0.477 22 c N 3.955 122.508 118.600 -0.077 0.000 2.379 22 c HA 0.879 5.449 4.570 -0.000 0.000 0.323 22 c C 0.291 174.219 174.090 -0.270 0.000 1.262 22 c CA 0.042 56.208 56.329 -0.272 0.000 1.581 22 c CB 0.141 42.143 42.510 -0.847 0.000 2.221 22 c HN 1.176 nan 8.230 nan 0.000 0.497 23 T N 4.753 119.225 114.554 -0.135 0.000 2.797 23 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 23 T C -0.726 173.941 174.700 -0.055 0.000 0.991 23 T CA -0.406 61.638 62.100 -0.092 0.000 0.979 23 T CB 0.947 69.783 68.868 -0.053 0.000 0.943 23 T HN 0.685 nan 8.240 nan 0.000 0.444 24 V N 4.051 123.933 119.914 -0.054 0.000 2.532 24 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 24 V C 0.401 176.506 176.094 0.018 0.000 1.041 24 V CA -0.754 61.546 62.300 0.001 0.000 0.926 24 V CB 1.808 33.610 31.823 -0.035 0.000 0.992 24 V HN 1.033 nan 8.190 nan 0.000 0.457 25 S N 1.987 117.711 115.700 0.040 0.000 2.502 25 S HA 0.670 5.140 4.470 -0.000 0.000 0.304 25 S C 0.589 175.212 174.600 0.039 0.000 1.097 25 S CA 0.194 58.412 58.200 0.029 0.000 1.045 25 S CB 1.454 64.662 63.200 0.014 0.000 1.019 25 S HN 1.626 nan 8.310 nan 0.000 0.481 26 G N 1.920 110.745 108.800 0.042 0.000 2.314 26 G HA2 0.166 4.126 3.960 -0.000 0.000 0.292 26 G HA3 0.166 4.126 3.960 -0.000 0.000 0.292 26 G C -0.015 174.934 174.900 0.080 0.000 1.059 26 G CA 0.163 45.289 45.100 0.044 0.000 0.982 26 G HN 1.421 nan 8.290 nan 0.000 0.505 27 A N -1.263 121.638 122.820 0.135 0.000 2.573 27 A HA 0.776 5.096 4.320 -0.000 0.000 0.312 27 A C -0.041 177.719 177.584 0.294 0.000 1.041 27 A CA 0.676 52.864 52.037 0.252 0.000 0.880 27 A CB 0.314 19.488 19.000 0.290 0.000 1.249 27 A HN 1.988 nan 8.150 nan 0.000 0.385 28 S N 2.240 118.116 115.700 0.293 0.000 2.510 28 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 28 S C 1.345 176.163 174.600 0.363 0.000 1.284 28 S CA 0.007 58.338 58.200 0.218 0.000 1.059 28 S CB -0.301 62.975 63.200 0.127 0.000 0.901 28 S HN 1.631 nan 8.310 nan 0.000 0.491 29 I N 2.889 123.523 120.570 0.107 0.000 3.083 29 I HA 0.074 4.244 4.170 -0.000 0.000 0.273 29 I C 1.109 177.355 176.117 0.214 0.000 1.297 29 I CA 0.827 62.037 61.300 -0.149 0.000 1.452 29 I CB -0.224 37.396 38.000 -0.634 0.000 1.078 29 I HN 0.452 nan 8.210 nan 0.000 0.484 30 S N 0.459 116.245 115.700 0.144 0.000 2.602 30 S HA 0.249 4.719 4.470 -0.000 0.000 0.246 30 S C 0.943 175.551 174.600 0.015 0.000 1.009 30 S CA -0.042 58.201 58.200 0.071 0.000 1.052 30 S CB -0.078 63.132 63.200 0.017 0.000 0.778 30 S HN 0.541 nan 8.310 nan 0.000 0.455 31 S N 0.096 115.819 115.700 0.038 0.000 2.893 31 S HA 0.390 4.860 4.470 -0.000 0.000 0.258 31 S C -0.635 173.445 174.600 -0.865 0.000 1.034 31 S CA -0.310 57.654 58.200 -0.394 0.000 1.167 31 S CB 0.518 63.423 63.200 -0.490 0.000 1.137 31 S HN 0.517 nan 8.310 nan 0.000 0.650 32 Y N -0.694 119.567 120.300 -0.066 0.000 2.670 32 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 32 Y C -1.175 174.491 175.900 -0.390 0.000 1.185 32 Y CA -1.530 56.300 58.100 -0.449 0.000 1.053 32 Y CB 0.771 38.478 38.460 -1.255 0.000 1.298 32 Y HN -0.023 nan 8.280 nan 0.000 0.459 33 Y N 0.254 120.418 120.300 -0.228 0.000 2.320 33 Y HA 0.316 4.866 4.550 -0.000 0.000 0.324 33 Y C -0.370 175.299 175.900 -0.385 0.000 1.190 33 Y CA -1.014 56.992 58.100 -0.157 0.000 1.215 33 Y CB 1.047 39.344 38.460 -0.270 0.000 1.221 33 Y HN 0.337 nan 8.280 nan 0.000 0.486 34 W N 1.115 122.334 121.300 -0.135 0.000 2.864 34 W HA 0.554 5.214 4.660 -0.000 0.000 0.343 34 W C -0.661 175.656 176.519 -0.337 0.000 1.109 34 W CA -0.873 56.194 57.345 -0.463 0.000 1.192 34 W CB 2.523 31.187 29.460 -1.326 0.000 1.426 34 W HN 0.546 nan 8.180 nan 0.000 0.529 35 S N 0.356 116.025 115.700 -0.051 0.000 2.627 35 S HA 0.684 5.153 4.470 -0.000 0.000 0.283 35 S C -1.785 172.721 174.600 -0.156 0.000 1.127 35 S CA -0.750 57.441 58.200 -0.014 0.000 0.863 35 S CB 2.108 65.335 63.200 0.044 0.000 1.121 35 S HN 0.389 nan 8.310 nan 0.000 0.479 36 W N 0.759 122.053 121.300 -0.011 0.000 2.471 36 W HA 0.711 5.371 4.660 -0.000 0.000 0.318 36 W C -0.766 175.658 176.519 -0.158 0.000 1.034 36 W CA -0.573 56.772 57.345 0.001 0.000 1.224 36 W CB 1.362 30.843 29.460 0.035 0.000 1.335 36 W HN 0.515 nan 8.180 nan 0.000 0.452 37 I N 4.662 125.346 120.570 0.189 0.000 2.498 37 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 37 I C -0.022 176.263 176.117 0.280 0.000 1.032 37 I CA -1.226 60.164 61.300 0.150 0.000 1.073 37 I CB 1.722 39.741 38.000 0.031 0.000 1.251 37 I HN 0.434 nan 8.210 nan 0.000 0.426 38 R N 5.394 125.962 120.500 0.115 0.000 2.892 38 R HA 0.755 5.095 4.340 -0.000 0.000 0.265 38 R C -1.243 175.040 176.300 -0.027 0.000 1.025 38 R CA -0.832 55.166 56.100 -0.170 0.000 0.982 38 R CB 2.316 32.234 30.300 -0.637 0.000 1.185 38 R HN 0.626 nan 8.270 nan 0.000 0.484 39 Q N 1.893 121.609 119.800 -0.140 0.000 2.418 39 Q HA 0.289 4.628 4.340 -0.000 0.000 0.240 39 Q C -2.676 173.287 176.000 -0.062 0.000 0.859 39 Q CA -1.967 53.834 55.803 -0.005 0.000 0.916 39 Q CB 2.617 31.465 28.738 0.183 0.000 1.448 39 Q HN 0.556 nan 8.270 nan 0.000 0.439 40 P HA 0.064 nan 4.420 nan 0.000 0.270 40 P C -2.524 174.784 177.300 0.015 0.000 1.221 40 P CA -0.743 62.350 63.100 -0.012 0.000 0.788 40 P CB -0.373 31.333 31.700 0.011 0.000 0.904 41 P HA -0.045 nan 4.420 nan 0.000 0.266 41 P C 0.593 177.917 177.300 0.041 0.000 1.195 41 P CA 0.738 63.858 63.100 0.033 0.000 0.768 41 P CB -0.238 31.485 31.700 0.039 0.000 0.838 42 G N 2.622 111.448 108.800 0.044 0.000 2.088 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 42 G C 0.711 175.636 174.900 0.043 0.000 0.582 42 G CA 0.435 45.561 45.100 0.044 0.000 1.030 42 G HN 0.569 nan 8.290 nan 0.000 0.395 43 K N -0.199 120.230 120.400 0.047 0.000 2.613 43 K HA 0.345 4.664 4.320 -0.000 0.000 0.209 43 K C 0.757 177.389 176.600 0.053 0.000 1.556 43 K CA 0.834 57.149 56.287 0.046 0.000 1.017 43 K CB 0.324 32.849 32.500 0.041 0.000 1.291 43 K HN 1.979 nan 8.250 nan 0.000 0.629 44 G N 1.792 110.630 108.800 0.065 0.000 2.907 44 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 44 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 44 G C -0.963 173.998 174.900 0.101 0.000 1.115 44 G CA -0.554 44.591 45.100 0.076 0.000 0.760 44 G HN 0.031 nan 8.290 nan 0.000 0.620 45 L N 1.058 122.362 121.223 0.135 0.000 2.426 45 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 45 L C 0.873 177.853 176.870 0.183 0.000 1.169 45 L CA -0.005 54.951 54.840 0.194 0.000 0.836 45 L CB 1.139 43.356 42.059 0.262 0.000 1.112 45 L HN 0.761 nan 8.230 nan 0.000 0.465 46 E N 1.671 121.979 120.200 0.180 0.000 2.199 46 E HA 0.210 4.560 4.350 -0.000 0.000 0.269 46 E C -1.723 175.028 176.600 0.251 0.000 0.899 46 E CA -0.823 55.689 56.400 0.187 0.000 0.772 46 E CB 1.241 31.010 29.700 0.115 0.000 1.155 46 E HN 0.489 nan 8.360 nan 0.000 0.408 47 W N 7.545 128.907 121.300 0.103 0.000 2.316 47 W HA 0.294 4.954 4.660 -0.000 0.000 0.308 47 W C 0.222 176.822 176.519 0.135 0.000 1.106 47 W CA -0.515 56.896 57.345 0.111 0.000 1.262 47 W CB 0.657 30.171 29.460 0.090 0.000 1.233 47 W HN 0.642 nan 8.180 nan 0.000 0.447 48 I N 4.729 125.108 120.570 -0.319 0.000 3.854 48 I HA 0.566 4.736 4.170 -0.000 0.000 0.312 48 I C 0.671 176.493 176.117 -0.491 0.000 1.273 48 I CA 0.784 61.946 61.300 -0.230 0.000 1.298 48 I CB -0.071 37.902 38.000 -0.045 0.000 1.071 48 I HN 0.530 nan 8.210 nan 0.000 0.428 49 G N 0.907 108.978 108.800 -1.215 0.000 2.356 49 G HA2 0.188 4.148 3.960 -0.000 0.000 0.300 49 G HA3 0.188 4.148 3.960 -0.000 0.000 0.300 49 G C -1.860 172.788 174.900 -0.420 0.000 1.331 49 G CA -0.294 44.204 45.100 -1.003 0.000 0.905 49 G HN 0.479 nan 8.290 nan 0.000 0.587 50 Y N -1.296 119.033 120.300 0.049 0.000 2.553 50 Y HA 0.874 5.424 4.550 -0.000 0.000 0.347 50 Y C -0.988 175.074 175.900 0.270 0.000 1.019 50 Y CA -1.658 56.573 58.100 0.219 0.000 1.032 50 Y CB 2.113 40.799 38.460 0.376 0.000 1.284 50 Y HN 0.921 nan 8.280 nan 0.000 0.466 51 I N 1.950 122.817 120.570 0.494 0.000 2.689 51 I HA 0.860 5.030 4.170 -0.000 0.000 0.299 51 I C -0.383 175.958 176.117 0.374 0.000 1.059 51 I CA -0.586 60.943 61.300 0.381 0.000 1.055 51 I CB 2.254 40.412 38.000 0.263 0.000 1.243 51 I HN 0.963 nan 8.210 nan 0.000 0.425 52 G N 3.727 112.668 108.800 0.234 0.000 2.400 52 G HA2 0.455 4.415 3.960 -0.000 0.000 0.333 52 G HA3 0.455 4.415 3.960 -0.000 0.000 0.333 52 G C 0.578 175.451 174.900 -0.044 0.000 1.143 52 G CA -0.402 44.617 45.100 -0.136 0.000 0.914 52 G HN 0.992 nan 8.290 nan 0.000 0.480 53 G N 0.258 109.056 108.800 -0.003 0.000 2.843 53 G HA2 0.022 3.982 3.960 -0.000 0.000 0.205 53 G HA3 0.022 3.982 3.960 -0.000 0.000 0.205 53 G C 0.833 175.714 174.900 -0.031 0.000 1.160 53 G CA 0.510 45.628 45.100 0.030 0.000 0.819 53 G HN 0.654 nan 8.290 nan 0.000 0.516 54 E N -0.380 119.772 120.200 -0.081 0.000 2.526 54 E HA 0.172 4.522 4.350 -0.000 0.000 0.208 54 E C 1.431 178.024 176.600 -0.011 0.000 0.997 54 E CA 0.222 56.583 56.400 -0.066 0.000 0.961 54 E CB -0.078 29.546 29.700 -0.126 0.000 1.030 54 E HN 0.328 nan 8.360 nan 0.000 0.483 55 G N 1.930 110.738 108.800 0.014 0.000 2.249 55 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.273 55 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.273 55 G C 0.468 175.407 174.900 0.065 0.000 1.036 55 G CA 0.837 45.965 45.100 0.047 0.000 0.824 55 G HN 0.341 nan 8.290 nan 0.000 0.504 56 S N -1.629 114.129 115.700 0.097 0.000 2.329 56 S HA 0.768 5.238 4.470 -0.000 0.000 0.234 56 S C 0.723 175.401 174.600 0.130 0.000 1.288 56 S CA 1.262 59.561 58.200 0.165 0.000 0.988 56 S CB 0.875 64.283 63.200 0.346 0.000 0.924 56 S HN 1.568 nan 8.310 nan 0.000 0.479 57 T N 0.307 114.919 114.554 0.096 0.000 3.209 57 T HA 0.277 4.627 4.350 -0.000 0.000 0.399 57 T C -2.266 172.114 174.700 -0.533 0.000 1.719 57 T CA -0.597 61.393 62.100 -0.184 0.000 1.039 57 T CB -0.095 68.684 68.868 -0.150 0.000 1.742 57 T HN 0.715 nan 8.240 nan 0.000 0.485 58 N N 2.272 120.490 118.700 -0.803 0.000 2.600 58 N HA 0.574 5.314 4.740 -0.000 0.000 0.272 58 N C -1.891 173.455 175.510 -0.274 0.000 1.095 58 N CA -0.494 52.184 53.050 -0.619 0.000 0.993 58 N CB 0.792 38.964 38.487 -0.525 0.000 1.603 58 N HN 0.426 nan 8.380 nan 0.000 0.526 59 Y N 0.672 120.946 120.300 -0.044 0.000 2.453 59 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 59 Y C 0.885 176.864 175.900 0.132 0.000 1.186 59 Y CA -1.273 56.822 58.100 -0.008 0.000 1.200 59 Y CB 0.508 38.957 38.460 -0.019 0.000 1.247 59 Y HN 0.479 nan 8.280 nan 0.000 0.482 60 N N 2.952 121.854 118.700 0.337 0.000 2.468 60 N HA 0.049 4.788 4.740 -0.000 0.000 0.265 60 N C -1.925 173.717 175.510 0.221 0.000 1.199 60 N CA -1.463 51.790 53.050 0.339 0.000 0.928 60 N CB 1.014 39.700 38.487 0.332 0.000 1.059 60 N HN 0.277 nan 8.380 nan 0.000 0.467 61 P HA -0.193 nan 4.420 nan 0.000 0.219 61 P C 1.037 178.403 177.300 0.110 0.000 1.158 61 P CA 1.723 64.898 63.100 0.125 0.000 0.895 61 P CB 0.082 31.843 31.700 0.101 0.000 0.792 62 S N -1.773 113.995 115.700 0.114 0.000 2.461 62 S HA -0.157 4.313 4.470 -0.000 0.000 0.246 62 S C 1.373 176.019 174.600 0.078 0.000 1.007 62 S CA 1.316 59.571 58.200 0.091 0.000 0.976 62 S CB -0.540 62.719 63.200 0.098 0.000 0.763 62 S HN 0.114 nan 8.310 nan 0.000 0.508 63 L N -1.125 120.150 121.223 0.088 0.000 3.316 63 L HA 0.288 4.628 4.340 -0.000 0.000 0.300 63 L C 1.634 178.550 176.870 0.076 0.000 1.128 63 L CA 0.025 54.901 54.840 0.060 0.000 1.111 63 L CB -0.270 41.809 42.059 0.033 0.000 1.687 63 L HN -0.147 nan 8.230 nan 0.000 0.594 64 K N 1.339 121.825 120.400 0.142 0.000 2.184 64 K HA -0.299 4.021 4.320 -0.000 0.000 0.210 64 K C 1.984 178.688 176.600 0.174 0.000 1.048 64 K CA 2.171 58.599 56.287 0.234 0.000 0.931 64 K CB -0.220 32.397 32.500 0.194 0.000 0.718 64 K HN 0.545 nan 8.250 nan 0.000 0.465 65 S N 1.247 117.005 115.700 0.098 0.000 2.414 65 S HA -0.260 4.210 4.470 -0.000 0.000 0.238 65 S C 1.655 176.280 174.600 0.040 0.000 1.055 65 S CA 1.982 60.219 58.200 0.062 0.000 1.174 65 S CB -0.746 62.480 63.200 0.042 0.000 1.087 65 S HN 0.620 nan 8.310 nan 0.000 0.428 66 R N 0.825 121.328 120.500 0.006 0.000 2.515 66 R HA 0.523 4.863 4.340 -0.000 0.000 0.294 66 R C -0.683 175.549 176.300 -0.114 0.000 1.021 66 R CA -0.277 55.800 56.100 -0.039 0.000 1.081 66 R CB -0.126 30.153 30.300 -0.036 0.000 1.263 66 R HN 0.323 nan 8.270 nan 0.000 0.557 67 V N 0.358 120.164 119.914 -0.180 0.000 2.881 67 V HA 0.532 4.652 4.120 -0.000 0.000 0.316 67 V C -0.069 175.641 176.094 -0.639 0.000 1.070 67 V CA -0.594 61.426 62.300 -0.467 0.000 0.976 67 V CB 2.029 33.444 31.823 -0.680 0.000 1.038 67 V HN 0.216 nan 8.190 nan 0.000 0.446 68 T N 3.858 118.022 114.554 -0.650 0.000 3.435 68 T HA 0.546 4.895 4.350 -0.000 0.000 0.344 68 T C -1.066 173.495 174.700 -0.232 0.000 1.211 68 T CA -0.197 61.694 62.100 -0.349 0.000 1.104 68 T CB 0.839 69.641 68.868 -0.110 0.000 1.196 68 T HN 0.450 nan 8.240 nan 0.000 0.471 69 I N 3.385 123.969 120.570 0.023 0.000 2.466 69 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 69 I C 0.253 176.520 176.117 0.250 0.000 1.026 69 I CA -0.719 60.696 61.300 0.192 0.000 1.078 69 I CB 2.061 40.279 38.000 0.363 0.000 1.249 69 I HN 0.681 nan 8.210 nan 0.000 0.429 70 S N 5.243 121.080 115.700 0.228 0.000 2.715 70 S HA 0.878 5.348 4.470 -0.000 0.000 0.307 70 S C -0.667 174.069 174.600 0.226 0.000 1.119 70 S CA -0.768 57.544 58.200 0.186 0.000 0.937 70 S CB 2.361 65.627 63.200 0.110 0.000 1.150 70 S HN 0.350 nan 8.310 nan 0.000 0.521 71 V N -0.116 119.889 119.914 0.151 0.000 2.577 71 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 71 V C -1.194 174.940 176.094 0.066 0.000 1.042 71 V CA -0.695 61.681 62.300 0.126 0.000 0.872 71 V CB 1.619 33.488 31.823 0.076 0.000 0.998 71 V HN 0.967 nan 8.190 nan 0.000 0.423 72 D N 3.598 124.027 120.400 0.047 0.000 2.524 72 D HA 0.185 4.825 4.640 -0.000 0.000 0.222 72 D C 1.533 177.831 176.300 -0.004 0.000 1.142 72 D CA 0.344 54.354 54.000 0.017 0.000 0.973 72 D CB 1.288 42.093 40.800 0.008 0.000 1.025 72 D HN 0.794 nan 8.370 nan 0.000 0.519 73 T N -0.034 114.518 114.554 -0.003 0.000 2.624 73 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 73 T C 2.053 176.742 174.700 -0.017 0.000 1.041 73 T CA 2.033 64.123 62.100 -0.016 0.000 1.159 73 T CB -0.556 68.309 68.868 -0.006 0.000 0.863 73 T HN 0.383 nan 8.240 nan 0.000 0.434 74 S N 2.752 118.446 115.700 -0.009 0.000 2.359 74 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 74 S C 1.969 176.562 174.600 -0.012 0.000 1.039 74 S CA 1.342 59.538 58.200 -0.008 0.000 1.042 74 S CB -0.616 62.581 63.200 -0.005 0.000 0.915 74 S HN 0.628 nan 8.310 nan 0.000 0.439 75 K N 1.263 121.654 120.400 -0.015 0.000 2.439 75 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 75 K C 0.354 176.937 176.600 -0.029 0.000 1.041 75 K CA 0.471 56.747 56.287 -0.019 0.000 0.970 75 K CB -0.499 31.990 32.500 -0.019 0.000 0.773 75 K HN 0.557 nan 8.250 nan 0.000 0.479 76 N N 2.014 120.691 118.700 -0.037 0.000 2.681 76 N HA -0.204 4.536 4.740 -0.000 0.000 0.259 76 N C -1.602 173.855 175.510 -0.087 0.000 1.066 76 N CA 0.870 53.882 53.050 -0.063 0.000 0.717 76 N CB -0.778 37.686 38.487 -0.040 0.000 0.885 76 N HN 0.477 nan 8.380 nan 0.000 0.547 77 Q N -0.092 119.659 119.800 -0.081 0.000 2.518 77 Q HA 0.388 4.727 4.340 -0.000 0.000 0.254 77 Q C -1.018 174.989 176.000 0.011 0.000 0.962 77 Q CA -1.119 54.640 55.803 -0.074 0.000 0.982 77 Q CB 0.350 29.041 28.738 -0.078 0.000 1.516 77 Q HN 0.216 nan 8.270 nan 0.000 0.426 78 F N -0.219 119.643 119.950 -0.145 0.000 2.509 78 F HA 0.938 5.465 4.527 -0.000 0.000 0.334 78 F C -0.413 175.503 175.800 0.193 0.000 1.060 78 F CA -0.969 57.027 58.000 -0.007 0.000 0.997 78 F CB 2.192 41.171 39.000 -0.035 0.000 1.271 78 F HN 0.511 nan 8.300 nan 0.000 0.488 79 S N 1.209 117.088 115.700 0.299 0.000 2.540 79 S HA 0.632 5.102 4.470 -0.000 0.000 0.275 79 S C -1.724 172.943 174.600 0.110 0.000 1.123 79 S CA -0.678 57.618 58.200 0.161 0.000 0.907 79 S CB 1.624 64.843 63.200 0.031 0.000 1.081 79 S HN 0.844 nan 8.310 nan 0.000 0.476 80 L N 3.704 124.666 121.223 -0.435 0.000 2.317 80 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 80 L C -0.787 175.769 176.870 -0.523 0.000 1.024 80 L CA 0.011 54.389 54.840 -0.771 0.000 0.810 80 L CB 1.218 42.202 42.059 -1.793 0.000 1.240 80 L HN 0.610 nan 8.230 nan 0.000 0.427 81 K N 5.436 125.606 120.400 -0.383 0.000 2.579 81 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 81 K C -1.864 174.566 176.600 -0.284 0.000 0.952 81 K CA -0.581 55.529 56.287 -0.296 0.000 0.857 81 K CB 1.160 33.544 32.500 -0.193 0.000 1.123 81 K HN 0.635 nan 8.250 nan 0.000 0.433 82 L N 6.521 127.577 121.223 -0.277 0.000 2.301 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 82 L C -0.278 176.498 176.870 -0.157 0.000 1.022 82 L CA -0.471 54.238 54.840 -0.219 0.000 0.854 82 L CB 0.711 42.637 42.059 -0.221 0.000 1.226 82 L HN 0.745 nan 8.230 nan 0.000 0.429 83 R N 2.698 123.125 120.500 -0.122 0.000 2.560 83 R HA 0.287 4.627 4.340 -0.000 0.000 0.270 83 R C 0.397 176.661 176.300 -0.061 0.000 1.074 83 R CA 0.325 56.373 56.100 -0.086 0.000 1.140 83 R CB 0.784 31.043 30.300 -0.069 0.000 1.073 83 R HN 0.680 nan 8.270 nan 0.000 0.527 84 S N 0.582 116.254 115.700 -0.048 0.000 3.608 84 S HA -0.108 4.362 4.470 -0.000 0.000 0.382 84 S C -0.258 174.326 174.600 -0.025 0.000 0.945 84 S CA 0.414 58.596 58.200 -0.030 0.000 1.256 84 S CB -1.236 61.952 63.200 -0.021 0.000 0.913 84 S HN 0.474 nan 8.310 nan 0.000 0.518 85 V N 3.455 123.350 119.914 -0.031 0.000 2.637 85 V HA 0.534 4.654 4.120 -0.000 0.000 0.296 85 V C 1.414 177.506 176.094 -0.003 0.000 1.046 85 V CA 0.418 62.705 62.300 -0.022 0.000 1.066 85 V CB 1.079 32.880 31.823 -0.037 0.000 0.968 85 V HN 0.883 nan 8.190 nan 0.000 0.483 86 T N 2.237 116.797 114.554 0.010 0.000 2.855 86 T HA 0.645 4.995 4.350 -0.000 0.000 0.275 86 T C 1.195 175.913 174.700 0.031 0.000 1.022 86 T CA 0.098 62.209 62.100 0.019 0.000 0.977 86 T CB 1.610 70.490 68.868 0.020 0.000 1.559 86 T HN 0.654 nan 8.240 nan 0.000 0.600 87 A N 0.211 123.052 122.820 0.035 0.000 1.930 87 A HA 0.459 4.779 4.320 -0.000 0.000 0.215 87 A C 2.348 179.963 177.584 0.050 0.000 1.176 87 A CA 1.212 53.277 52.037 0.045 0.000 0.632 87 A CB -1.369 17.657 19.000 0.043 0.000 0.819 87 A HN 1.289 nan 8.150 nan 0.000 0.445 88 A N -0.278 122.569 122.820 0.044 0.000 2.215 88 A HA 0.109 4.429 4.320 -0.000 0.000 0.208 88 A C 0.516 178.132 177.584 0.053 0.000 1.296 88 A CA 0.899 52.964 52.037 0.045 0.000 0.918 88 A CB -0.401 18.622 19.000 0.039 0.000 0.806 88 A HN 0.382 nan 8.150 nan 0.000 0.490 89 D N -1.140 119.301 120.400 0.068 0.000 2.479 89 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 89 D C 0.076 176.467 176.300 0.151 0.000 1.177 89 D CA 0.277 54.342 54.000 0.108 0.000 0.830 89 D CB 0.376 41.233 40.800 0.096 0.000 1.014 89 D HN 0.181 nan 8.370 nan 0.000 0.503 90 T N 0.909 115.524 114.554 0.102 0.000 2.814 90 T HA 0.535 4.884 4.350 -0.000 0.000 0.297 90 T C -0.376 174.370 174.700 0.075 0.000 0.956 90 T CA -0.081 62.081 62.100 0.105 0.000 1.123 90 T CB 0.441 69.358 68.868 0.083 0.000 0.902 90 T HN 0.181 nan 8.240 nan 0.000 0.528 91 A N 3.808 126.688 122.820 0.099 0.000 2.567 91 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 91 A C -1.198 176.366 177.584 -0.033 0.000 1.048 91 A CA -0.768 51.236 52.037 -0.055 0.000 0.661 91 A CB 0.827 19.623 19.000 -0.340 0.000 1.288 91 A HN 0.636 nan 8.150 nan 0.000 0.424 92 V N 1.078 120.890 119.914 -0.170 0.000 2.461 92 V HA 0.403 4.522 4.120 -0.000 0.000 0.275 92 V C -0.965 174.868 176.094 -0.435 0.000 1.047 92 V CA -0.026 62.131 62.300 -0.238 0.000 0.955 92 V CB 0.279 31.899 31.823 -0.337 0.000 0.988 92 V HN 0.641 nan 8.190 nan 0.000 0.471 93 Y N 4.264 124.402 120.300 -0.271 0.000 2.331 93 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 93 Y C -0.267 175.600 175.900 -0.055 0.000 0.976 93 Y CA -0.636 57.406 58.100 -0.096 0.000 1.137 93 Y CB 1.146 39.597 38.460 -0.015 0.000 1.172 93 Y HN 0.547 nan 8.280 nan 0.000 0.478 94 Y N 1.970 122.504 120.300 0.389 0.000 2.387 94 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 94 Y C 0.363 176.367 175.900 0.172 0.000 1.067 94 Y CA -1.488 56.803 58.100 0.319 0.000 1.114 94 Y CB 1.058 39.749 38.460 0.385 0.000 1.208 94 Y HN 0.694 nan 8.280 nan 0.000 0.458 95 c N 1.008 119.632 118.600 0.041 0.000 2.365 95 c HA 1.019 5.589 4.570 -0.000 0.000 0.349 95 c C 0.038 174.056 174.090 -0.121 0.000 1.191 95 c CA -0.507 55.517 56.329 -0.508 0.000 2.114 95 c CB 0.164 42.043 42.510 -1.051 0.000 2.367 95 c HN 1.068 nan 8.230 nan 0.000 0.530 96 A N 2.803 125.558 122.820 -0.108 0.000 2.593 96 A HA 0.883 5.202 4.320 -0.000 0.000 0.290 96 A C -1.058 176.518 177.584 -0.014 0.000 1.126 96 A CA -0.660 51.286 52.037 -0.150 0.000 0.695 96 A CB 1.402 19.997 19.000 -0.675 0.000 1.290 96 A HN 0.964 nan 8.150 nan 0.000 0.414 97 R N 1.238 121.654 120.500 -0.140 0.000 2.445 97 R HA 0.363 4.703 4.340 -0.000 0.000 0.308 97 R C -1.133 174.923 176.300 -0.407 0.000 0.961 97 R CA -0.295 55.543 56.100 -0.437 0.000 0.862 97 R CB 1.161 31.255 30.300 -0.343 0.000 1.144 97 R HN 0.845 nan 8.270 nan 0.000 0.447 98 E N 5.353 125.283 120.200 -0.450 0.000 2.115 98 E HA 0.285 4.634 4.350 -0.000 0.000 0.282 98 E C 0.056 176.501 176.600 -0.257 0.000 0.987 98 E CA -0.342 55.891 56.400 -0.277 0.000 0.797 98 E CB 2.047 31.629 29.700 -0.196 0.000 1.086 98 E HN 0.401 nan 8.360 nan 0.000 0.397 99 R N 1.145 121.525 120.500 -0.200 0.000 3.287 99 R HA 0.420 4.760 4.340 -0.000 0.000 0.221 99 R C 0.499 176.734 176.300 -0.109 0.000 1.684 99 R CA -1.111 54.924 56.100 -0.109 0.000 0.976 99 R CB 0.294 30.541 30.300 -0.088 0.000 2.102 99 R HN 0.372 nan 8.270 nan 0.000 0.541 100 L N 2.411 123.587 121.223 -0.079 0.000 6.874 100 L HA -0.076 4.264 4.340 -0.000 0.000 0.287 100 L C 0.333 177.142 176.870 -0.101 0.000 1.731 100 L CA 0.732 55.524 54.840 -0.081 0.000 0.741 100 L CB -1.860 40.163 42.059 -0.059 0.000 1.418 100 L HN 0.908 nan 8.230 nan 0.000 0.318 101 G N 1.938 110.660 108.800 -0.130 0.000 2.780 101 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.364 101 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.364 101 G C 0.559 175.381 174.900 -0.131 0.000 1.045 101 G CA -0.060 44.954 45.100 -0.142 0.000 1.202 101 G HN 0.942 nan 8.290 nan 0.000 0.534 102 I N -1.643 118.837 120.570 -0.151 0.000 3.793 102 I HA -0.333 3.837 4.170 -0.000 0.000 0.157 102 I C 1.803 177.866 176.117 -0.090 0.000 0.438 102 I CA 3.000 64.237 61.300 -0.105 0.000 1.221 102 I CB -1.030 36.901 38.000 -0.116 0.000 1.062 102 I HN 1.697 nan 8.210 nan 0.000 0.236 103 G N -0.390 108.388 108.800 -0.037 0.000 2.713 103 G HA2 0.246 4.206 3.960 -0.000 0.000 0.170 103 G HA3 0.246 4.206 3.960 -0.000 0.000 0.170 103 G C 0.540 175.448 174.900 0.013 0.000 1.724 103 G CA 1.936 47.095 45.100 0.098 0.000 0.892 103 G HN 0.936 nan 8.290 nan 0.000 0.376 104 D N -2.978 117.412 120.400 -0.017 0.000 4.626 104 D HA -0.180 4.460 4.640 -0.000 0.000 0.155 104 D C -0.475 175.523 176.300 -0.503 0.000 0.760 104 D CA 1.414 55.231 54.000 -0.306 0.000 1.697 104 D CB -1.295 39.344 40.800 -0.269 0.000 1.012 104 D HN 0.373 nan 8.370 nan 0.000 0.496 105 Y N -0.451 119.907 120.300 0.097 0.000 2.346 105 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 105 Y C -0.640 175.413 175.900 0.256 0.000 0.985 105 Y CA -1.006 57.201 58.100 0.178 0.000 1.112 105 Y CB 1.517 40.009 38.460 0.053 0.000 1.170 105 Y HN 0.094 nan 8.280 nan 0.000 0.447 106 W N 1.540 122.908 121.300 0.114 0.000 2.627 106 W HA 0.721 5.381 4.660 -0.000 0.000 0.339 106 W C 0.408 176.993 176.519 0.109 0.000 1.058 106 W CA -1.604 55.788 57.345 0.078 0.000 1.223 106 W CB 0.953 30.394 29.460 -0.031 0.000 1.389 106 W HN 0.633 nan 8.180 nan 0.000 0.541 107 G N 0.673 109.690 108.800 0.363 0.000 2.621 107 G HA2 0.300 4.260 3.960 -0.000 0.000 0.271 107 G HA3 0.300 4.260 3.960 -0.000 0.000 0.271 107 G C 0.567 175.656 174.900 0.314 0.000 1.236 107 G CA -0.231 45.030 45.100 0.268 0.000 0.958 107 G HN 0.572 nan 8.290 nan 0.000 0.512 108 Q N -0.642 119.296 119.800 0.229 0.000 2.002 108 Q HA 0.291 4.631 4.340 -0.000 0.000 0.204 108 Q C 1.166 177.356 176.000 0.317 0.000 0.988 108 Q CA 1.175 57.105 55.803 0.212 0.000 0.843 108 Q CB -0.471 28.342 28.738 0.125 0.000 0.908 108 Q HN 1.756 nan 8.270 nan 0.000 0.420 109 G N -0.199 108.757 108.800 0.261 0.000 3.363 109 G HA2 0.043 4.003 3.960 -0.000 0.000 0.685 109 G HA3 0.043 4.003 3.960 -0.000 0.000 0.685 109 G C -0.725 174.180 174.900 0.008 0.000 1.199 109 G CA -0.458 44.718 45.100 0.126 0.000 0.946 109 G HN 0.325 nan 8.290 nan 0.000 0.558 110 T N 3.708 118.267 114.554 0.008 0.000 2.837 110 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 110 T C 0.765 175.461 174.700 -0.006 0.000 0.984 110 T CA -0.784 61.317 62.100 0.002 0.000 1.049 110 T CB 2.052 70.930 68.868 0.018 0.000 0.947 110 T HN 0.704 nan 8.240 nan 0.000 0.472 111 L N 3.736 124.940 121.223 -0.031 0.000 2.397 111 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 111 L C -0.851 176.013 176.870 -0.009 0.000 1.148 111 L CA -0.120 54.707 54.840 -0.021 0.000 0.825 111 L CB 0.989 43.008 42.059 -0.067 0.000 1.117 111 L HN 0.471 nan 8.230 nan 0.000 0.456 112 V N 3.286 123.226 119.914 0.044 0.000 2.524 112 V HA 0.295 4.415 4.120 -0.000 0.000 0.297 112 V C -0.217 175.887 176.094 0.017 0.000 1.035 112 V CA -0.693 61.598 62.300 -0.015 0.000 0.867 112 V CB 2.205 33.961 31.823 -0.113 0.000 1.004 112 V HN 0.890 nan 8.190 nan 0.000 0.426 113 T N 2.093 116.631 114.554 -0.027 0.000 2.743 113 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 113 T C -0.260 174.458 174.700 0.030 0.000 0.972 113 T CA -0.482 61.621 62.100 0.005 0.000 0.967 113 T CB 1.536 70.380 68.868 -0.041 0.000 0.926 113 T HN 0.460 nan 8.240 nan 0.000 0.459 114 V N 4.433 124.382 119.914 0.059 0.000 2.408 114 V HA 0.648 4.768 4.120 -0.000 0.000 0.267 114 V C -0.091 176.064 176.094 0.102 0.000 1.047 114 V CA 0.341 62.678 62.300 0.060 0.000 0.937 114 V CB -0.188 31.660 31.823 0.043 0.000 0.999 114 V HN 1.264 nan 8.190 nan 0.000 0.472 115 S N 3.489 119.263 115.700 0.123 0.000 2.661 115 S HA 0.387 4.857 4.470 -0.000 0.000 0.268 115 S C 0.486 175.157 174.600 0.118 0.000 1.162 115 S CA -0.004 58.285 58.200 0.149 0.000 0.817 115 S CB 1.249 64.614 63.200 0.276 0.000 1.141 115 S HN 1.233 nan 8.310 nan 0.000 0.477 116 S N 0.017 115.764 115.700 0.079 0.000 2.524 116 S HA 0.516 4.986 4.470 -0.000 0.000 0.216 116 S C 1.081 175.702 174.600 0.035 0.000 0.987 116 S CA 0.207 58.431 58.200 0.041 0.000 0.909 116 S CB -0.632 62.572 63.200 0.007 0.000 0.781 116 S HN 1.293 nan 8.310 nan 0.000 0.521 117 A N 1.552 124.393 122.820 0.036 0.000 2.256 117 A HA 0.697 5.016 4.320 -0.000 0.000 0.276 117 A C 0.383 178.024 177.584 0.094 0.000 1.259 117 A CA -0.322 51.683 52.037 -0.054 0.000 0.813 117 A CB 0.046 18.767 19.000 -0.465 0.000 1.200 117 A HN 0.346 nan 8.150 nan 0.000 0.506 118 S N -1.355 114.390 115.700 0.075 0.000 2.568 118 S HA 0.519 4.989 4.470 -0.000 0.000 0.293 118 S C -0.272 174.461 174.600 0.223 0.000 1.089 118 S CA -0.139 58.141 58.200 0.133 0.000 0.945 118 S CB 1.364 64.595 63.200 0.051 0.000 1.077 118 S HN 0.925 nan 8.310 nan 0.000 0.485 119 T N 1.621 116.285 114.554 0.185 0.000 2.933 119 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 119 T C -0.137 174.618 174.700 0.091 0.000 0.925 119 T CA -0.178 62.022 62.100 0.166 0.000 1.156 119 T CB -0.422 68.513 68.868 0.112 0.000 0.916 119 T HN 0.260 nan 8.240 nan 0.000 0.601 120 K N 3.028 123.491 120.400 0.105 0.000 2.234 120 K HA 0.388 4.708 4.320 -0.000 0.000 0.277 120 K C 0.749 177.323 176.600 -0.044 0.000 1.038 120 K CA -0.406 55.903 56.287 0.036 0.000 0.888 120 K CB 1.098 33.626 32.500 0.046 0.000 1.091 120 K HN 0.755 nan 8.250 nan 0.000 0.467 121 G N 5.056 113.812 108.800 -0.073 0.000 2.491 121 G HA2 0.153 4.113 3.960 -0.000 0.000 0.242 121 G HA3 0.153 4.113 3.960 -0.000 0.000 0.242 121 G C -2.396 172.461 174.900 -0.072 0.000 1.266 121 G CA -0.801 44.218 45.100 -0.134 0.000 0.844 121 G HN 0.426 nan 8.290 nan 0.000 0.571 122 P HA 0.265 nan 4.420 nan 0.000 0.290 122 P C -0.197 177.056 177.300 -0.079 0.000 1.276 122 P CA -0.391 62.716 63.100 0.012 0.000 0.808 122 P CB 1.691 33.391 31.700 0.001 0.000 0.966 123 S N 1.072 116.698 115.700 -0.124 0.000 2.632 123 S HA 0.413 4.883 4.470 -0.000 0.000 0.267 123 S C -0.129 174.157 174.600 -0.524 0.000 1.276 123 S CA -0.524 57.466 58.200 -0.349 0.000 0.998 123 S CB 0.878 63.818 63.200 -0.433 0.000 0.953 123 S HN 0.456 nan 8.310 nan 0.000 0.547 124 V N 3.123 122.589 119.914 -0.747 0.000 2.567 124 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 124 V C -2.172 173.610 176.094 -0.521 0.000 1.047 124 V CA -0.569 61.411 62.300 -0.535 0.000 0.880 124 V CB 0.673 32.349 31.823 -0.245 0.000 1.009 124 V HN 0.726 nan 8.190 nan 0.000 0.429 125 F N 7.135 127.108 119.950 0.039 0.000 2.430 125 F HA 0.602 5.129 4.527 -0.000 0.000 0.362 125 F C -2.180 173.652 175.800 0.054 0.000 1.103 125 F CA -3.148 54.877 58.000 0.041 0.000 1.045 125 F CB 1.287 40.312 39.000 0.041 0.000 1.276 125 F HN 0.316 nan 8.300 nan 0.000 0.444 126 P HA 0.032 nan 4.420 nan 0.000 0.262 126 P C -0.462 176.940 177.300 0.170 0.000 1.182 126 P CA 0.279 63.483 63.100 0.172 0.000 0.761 126 P CB 0.605 32.397 31.700 0.154 0.000 0.795 127 L N 2.701 124.024 121.223 0.166 0.000 2.260 127 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 127 L C 0.843 177.781 176.870 0.113 0.000 1.057 127 L CA -0.872 54.048 54.840 0.134 0.000 0.811 127 L CB 0.807 42.944 42.059 0.131 0.000 1.184 127 L HN 0.397 nan 8.230 nan 0.000 0.429 128 A N 6.598 129.470 122.820 0.087 0.000 2.565 128 A HA 0.293 4.613 4.320 -0.000 0.000 0.237 128 A C -1.813 175.805 177.584 0.056 0.000 1.053 128 A CA -0.820 51.259 52.037 0.070 0.000 0.755 128 A CB -0.701 18.331 19.000 0.053 0.000 0.980 128 A HN 0.535 nan 8.150 nan 0.000 0.506 129 P HA 0.076 nan 4.420 nan 0.000 0.272 129 P C 0.860 178.174 177.300 0.023 0.000 1.248 129 P CA -0.113 63.004 63.100 0.028 0.000 0.799 129 P CB 0.327 32.043 31.700 0.027 0.000 0.997 130 S N -0.529 115.179 115.700 0.013 0.000 2.382 130 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 130 S C 1.594 176.203 174.600 0.014 0.000 1.027 130 S CA 1.463 59.670 58.200 0.012 0.000 0.991 130 S CB -0.675 62.528 63.200 0.006 0.000 0.823 130 S HN 0.799 nan 8.310 nan 0.000 0.469 131 S N 0.442 116.151 115.700 0.015 0.000 3.844 131 S HA -0.366 4.104 4.470 -0.000 0.000 0.256 131 S C 1.607 176.214 174.600 0.013 0.000 1.740 131 S CA 1.964 60.174 58.200 0.016 0.000 3.913 131 S CB -1.705 61.506 63.200 0.018 0.000 0.658 131 S HN 0.430 nan 8.310 nan 0.000 0.463 132 K N 0.859 121.265 120.400 0.011 0.000 1.991 132 K HA -0.031 4.289 4.320 -0.000 0.000 0.212 132 K C 2.338 178.942 176.600 0.007 0.000 1.049 132 K CA 2.384 58.677 56.287 0.009 0.000 0.932 132 K CB -1.030 31.475 32.500 0.008 0.000 0.717 132 K HN 0.494 nan 8.250 nan 0.000 0.441 133 S N 0.301 116.005 115.700 0.007 0.000 2.481 133 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 133 S C 1.614 176.215 174.600 0.002 0.000 0.996 133 S CA 1.563 59.766 58.200 0.004 0.000 0.942 133 S CB -0.357 62.846 63.200 0.005 0.000 0.768 133 S HN 0.630 nan 8.310 nan 0.000 0.520 134 T N -1.251 113.304 114.554 0.002 0.000 2.929 134 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 134 T C 1.901 176.602 174.700 0.002 0.000 1.085 134 T CA 1.479 63.579 62.100 -0.001 0.000 1.125 134 T CB -0.666 68.204 68.868 0.003 0.000 0.874 134 T HN 0.283 nan 8.240 nan 0.000 0.494 135 S N 1.532 117.235 115.700 0.005 0.000 2.365 135 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 135 S C 2.236 176.839 174.600 0.004 0.000 1.037 135 S CA 1.823 60.026 58.200 0.005 0.000 1.060 135 S CB -1.135 62.069 63.200 0.006 0.000 0.974 135 S HN 0.757 nan 8.310 nan 0.000 0.427 136 G N -0.728 108.073 108.800 0.003 0.000 2.796 136 G HA2 0.465 4.425 3.960 -0.000 0.000 0.210 136 G HA3 0.465 4.425 3.960 -0.000 0.000 0.210 136 G C 0.729 175.629 174.900 0.000 0.000 1.146 136 G CA 0.549 45.650 45.100 0.002 0.000 0.779 136 G HN 0.691 nan 8.290 nan 0.000 0.535 137 G N 0.074 108.874 108.800 -0.001 0.000 3.329 137 G HA2 0.494 4.454 3.960 -0.000 0.000 0.180 137 G HA3 0.494 4.454 3.960 -0.000 0.000 0.180 137 G C 0.099 174.994 174.900 -0.008 0.000 1.640 137 G CA 0.735 45.833 45.100 -0.004 0.000 1.018 137 G HN 0.542 nan 8.290 nan 0.000 0.581 138 T N -3.291 111.255 114.554 -0.015 0.000 2.864 138 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 138 T C 1.123 175.800 174.700 -0.038 0.000 1.082 138 T CA 0.256 62.340 62.100 -0.027 0.000 1.009 138 T CB 1.466 70.312 68.868 -0.036 0.000 1.234 138 T HN 0.746 nan 8.240 nan 0.000 0.526 139 A N 0.983 123.765 122.820 -0.064 0.000 1.830 139 A HA 0.454 4.774 4.320 -0.000 0.000 0.214 139 A C 1.624 179.159 177.584 -0.081 0.000 1.218 139 A CA 1.946 53.935 52.037 -0.079 0.000 0.628 139 A CB -1.576 17.342 19.000 -0.136 0.000 0.860 139 A HN 2.591 nan 8.150 nan 0.000 0.454 140 A N -2.895 119.847 122.820 -0.130 0.000 3.332 140 A HA 0.052 4.372 4.320 -0.000 0.000 0.264 140 A C -0.167 177.362 177.584 -0.091 0.000 1.338 140 A CA 0.399 52.377 52.037 -0.098 0.000 0.753 140 A CB -2.434 16.548 19.000 -0.031 0.000 1.025 140 A HN 0.666 nan 8.150 nan 0.000 0.476 141 L N -0.174 120.933 121.223 -0.193 0.000 2.439 141 L HA 0.784 5.124 4.340 -0.000 0.000 0.261 141 L C 1.217 178.071 176.870 -0.027 0.000 1.153 141 L CA 1.315 56.077 54.840 -0.131 0.000 0.808 141 L CB 1.193 43.085 42.059 -0.278 0.000 1.126 141 L HN 1.140 nan 8.230 nan 0.000 0.460 142 G N -0.620 108.311 108.800 0.218 0.000 2.600 142 G HA2 0.591 4.550 3.960 -0.000 0.000 0.293 142 G HA3 0.591 4.550 3.960 -0.000 0.000 0.293 142 G C -1.849 173.301 174.900 0.416 0.000 1.408 142 G CA -0.421 44.919 45.100 0.400 0.000 0.782 142 G HN 0.709 nan 8.290 nan 0.000 0.482 143 c N -1.379 117.416 118.600 0.326 0.000 3.235 143 c HA 0.925 5.495 4.570 -0.000 0.000 0.351 143 c C -0.895 173.277 174.090 0.137 0.000 1.520 143 c CA -0.594 55.827 56.329 0.154 0.000 1.474 143 c CB 1.476 43.977 42.510 -0.016 0.000 2.019 143 c HN 0.957 nan 8.230 nan 0.000 0.446 144 L N 0.857 122.126 121.223 0.077 0.000 2.580 144 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 144 L C -1.431 175.444 176.870 0.007 0.000 0.955 144 L CA -0.040 54.850 54.840 0.084 0.000 0.886 144 L CB 1.524 43.663 42.059 0.134 0.000 1.263 144 L HN 0.485 nan 8.230 nan 0.000 0.406 145 V N 4.505 124.453 119.914 0.057 0.000 2.277 145 V HA 0.472 4.592 4.120 -0.000 0.000 0.269 145 V C -0.043 176.184 176.094 0.222 0.000 1.036 145 V CA -0.467 61.866 62.300 0.055 0.000 0.821 145 V CB 0.794 32.620 31.823 0.004 0.000 1.052 145 V HN 0.717 nan 8.190 nan 0.000 0.462 146 K N 3.182 123.655 120.400 0.120 0.000 2.345 146 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 146 K C -1.130 175.554 176.600 0.140 0.000 0.934 146 K CA -0.484 55.891 56.287 0.147 0.000 0.801 146 K CB 1.117 33.687 32.500 0.117 0.000 1.137 146 K HN 0.632 nan 8.250 nan 0.000 0.424 147 D N 2.552 123.016 120.400 0.107 0.000 3.092 147 D HA -0.179 4.461 4.640 -0.000 0.000 0.253 147 D C -1.454 174.924 176.300 0.130 0.000 1.063 147 D CA 1.096 55.130 54.000 0.057 0.000 0.886 147 D CB -1.525 39.307 40.800 0.054 0.000 1.021 147 D HN 0.524 nan 8.370 nan 0.000 0.425 148 Y N -1.473 118.886 120.300 0.099 0.000 2.576 148 Y HA 0.828 5.378 4.550 -0.000 0.000 0.346 148 Y C -1.312 174.778 175.900 0.317 0.000 1.018 148 Y CA -1.739 56.409 58.100 0.080 0.000 1.050 148 Y CB 1.589 40.051 38.460 0.002 0.000 1.280 148 Y HN -0.015 nan 8.280 nan 0.000 0.474 149 F N 4.084 124.163 119.950 0.215 0.000 2.604 149 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 149 F C -2.633 173.370 175.800 0.338 0.000 1.136 149 F CA -2.342 55.836 58.000 0.296 0.000 0.989 149 F CB 2.526 41.596 39.000 0.117 0.000 1.258 149 F HN 0.398 nan 8.300 nan 0.000 0.451 150 P HA 0.274 nan 4.420 nan 0.000 0.301 150 P C -0.912 176.429 177.300 0.067 0.000 1.369 150 P CA 0.508 63.301 63.100 -0.512 0.000 0.836 150 P CB 1.168 32.489 31.700 -0.632 0.000 2.095 151 E N -1.468 118.632 120.200 -0.166 0.000 2.433 151 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 151 E C -2.292 174.144 176.600 -0.273 0.000 0.950 151 E CA -1.664 54.620 56.400 -0.193 0.000 0.796 151 E CB 1.756 31.258 29.700 -0.330 0.000 1.330 151 E HN 0.279 nan 8.360 nan 0.000 0.455 152 P HA 0.432 nan 4.420 nan 0.000 0.328 152 P C -1.027 176.048 177.300 -0.376 0.000 1.288 152 P CA -0.620 62.340 63.100 -0.232 0.000 0.786 152 P CB 0.887 32.493 31.700 -0.156 0.000 1.388 153 V N -0.046 119.693 119.914 -0.292 0.000 2.531 153 V HA 0.471 4.591 4.120 -0.000 0.000 0.301 153 V C -0.168 175.816 176.094 -0.183 0.000 1.034 153 V CA -0.388 61.712 62.300 -0.334 0.000 0.865 153 V CB 1.541 33.062 31.823 -0.504 0.000 0.995 153 V HN 0.808 nan 8.190 nan 0.000 0.424 154 T N 2.271 116.729 114.554 -0.160 0.000 2.770 154 T HA 0.726 5.076 4.350 -0.000 0.000 0.283 154 T C -0.407 174.226 174.700 -0.111 0.000 0.988 154 T CA -0.617 61.419 62.100 -0.105 0.000 0.957 154 T CB 1.360 70.179 68.868 -0.082 0.000 0.930 154 T HN 0.751 nan 8.240 nan 0.000 0.443 155 V N 1.058 120.913 119.914 -0.099 0.000 2.973 155 V HA 0.994 5.114 4.120 -0.000 0.000 0.314 155 V C -0.236 175.785 176.094 -0.121 0.000 1.066 155 V CA -0.582 61.631 62.300 -0.145 0.000 1.021 155 V CB 1.345 33.061 31.823 -0.177 0.000 1.076 155 V HN 1.400 nan 8.190 nan 0.000 0.462 156 S N 0.875 116.458 115.700 -0.195 0.000 2.547 156 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 156 S C -1.706 172.778 174.600 -0.193 0.000 1.150 156 S CA -0.710 57.432 58.200 -0.097 0.000 0.850 156 S CB 0.960 64.144 63.200 -0.027 0.000 1.118 156 S HN 0.881 nan 8.310 nan 0.000 0.461 157 W N 3.997 125.302 121.300 0.009 0.000 2.367 157 W HA 0.440 5.100 4.660 -0.000 0.000 0.329 157 W C 0.533 177.075 176.519 0.038 0.000 1.066 157 W CA 0.038 57.403 57.345 0.034 0.000 1.435 157 W CB 0.104 29.593 29.460 0.047 0.000 1.296 157 W HN 0.938 nan 8.180 nan 0.000 0.401 158 N N 2.199 120.987 118.700 0.147 0.000 2.527 158 N HA -0.313 4.427 4.740 -0.000 0.000 0.293 158 N C 0.475 176.025 175.510 0.066 0.000 1.283 158 N CA 0.694 53.800 53.050 0.095 0.000 0.702 158 N CB -1.157 37.401 38.487 0.120 0.000 0.937 158 N HN 0.572 nan 8.380 nan 0.000 0.536 159 S N 0.358 116.074 115.700 0.028 0.000 2.879 159 S HA -0.263 4.207 4.470 -0.000 0.000 0.280 159 S C 1.467 176.085 174.600 0.029 0.000 1.317 159 S CA 2.844 61.055 58.200 0.018 0.000 1.310 159 S CB -1.350 61.859 63.200 0.016 0.000 1.616 159 S HN 2.143 nan 8.310 nan 0.000 0.717 160 G N -1.161 107.673 108.800 0.058 0.000 2.192 160 G HA2 0.023 3.983 3.960 -0.000 0.000 0.193 160 G HA3 0.023 3.983 3.960 -0.000 0.000 0.193 160 G C 0.873 175.817 174.900 0.073 0.000 0.999 160 G CA 0.994 46.134 45.100 0.066 0.000 0.659 160 G HN 1.468 nan 8.290 nan 0.000 0.503 161 A N -0.215 122.650 122.820 0.075 0.000 1.873 161 A HA 0.271 4.591 4.320 -0.000 0.000 0.218 161 A C 1.453 179.082 177.584 0.075 0.000 1.193 161 A CA 1.635 53.711 52.037 0.064 0.000 0.629 161 A CB -0.192 18.843 19.000 0.059 0.000 0.826 161 A HN 1.234 nan 8.150 nan 0.000 0.447 162 L N -0.077 121.218 121.223 0.119 0.000 2.283 162 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 162 L C 1.191 178.114 176.870 0.089 0.000 1.073 162 L CA 0.340 55.243 54.840 0.105 0.000 0.822 162 L CB 1.167 43.317 42.059 0.151 0.000 1.186 162 L HN 0.366 nan 8.230 nan 0.000 0.436 163 T N 1.000 115.573 114.554 0.031 0.000 3.098 163 T HA 0.153 4.503 4.350 -0.000 0.000 0.246 163 T C 0.851 175.523 174.700 -0.046 0.000 0.983 163 T CA 0.141 62.249 62.100 0.014 0.000 1.094 163 T CB 0.283 69.159 68.868 0.014 0.000 1.035 163 T HN 0.519 nan 8.240 nan 0.000 0.456 164 S N 0.318 115.982 115.700 -0.060 0.000 2.568 164 S HA 0.427 4.896 4.470 -0.000 0.000 0.282 164 S C 1.427 175.925 174.600 -0.169 0.000 1.338 164 S CA 0.792 58.933 58.200 -0.098 0.000 1.045 164 S CB 0.416 63.575 63.200 -0.069 0.000 0.873 164 S HN 0.927 nan 8.310 nan 0.000 0.516 165 G N 1.317 109.974 108.800 -0.238 0.000 2.304 165 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 165 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 165 G C 0.320 174.924 174.900 -0.494 0.000 1.014 165 G CA 0.161 45.060 45.100 -0.335 0.000 0.619 165 G HN 1.059 nan 8.290 nan 0.000 0.525 166 V N 3.953 123.637 119.914 -0.383 0.000 2.421 166 V HA 0.443 4.563 4.120 -0.000 0.000 0.271 166 V C 0.076 175.951 176.094 -0.364 0.000 1.031 166 V CA -0.646 61.480 62.300 -0.289 0.000 1.032 166 V CB 0.109 31.902 31.823 -0.051 0.000 1.009 166 V HN 0.367 nan 8.190 nan 0.000 0.477 167 H N 4.438 123.434 119.070 -0.123 0.000 2.641 167 H HA 0.316 4.872 4.556 -0.000 0.000 0.295 167 H C 0.124 175.269 175.328 -0.305 0.000 1.070 167 H CA -0.381 55.499 56.048 -0.280 0.000 1.257 167 H CB 1.032 30.522 29.762 -0.453 0.000 1.393 167 H HN 0.607 nan 8.280 nan 0.000 0.464 168 T N 5.478 119.977 114.554 -0.092 0.000 2.723 168 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 168 T C 0.547 175.210 174.700 -0.061 0.000 0.925 168 T CA -0.392 61.705 62.100 -0.006 0.000 1.030 168 T CB -0.297 68.597 68.868 0.044 0.000 0.905 168 T HN 0.194 nan 8.240 nan 0.000 0.502 169 F N 4.019 124.036 119.950 0.111 0.000 2.450 169 F HA 0.335 4.862 4.527 -0.000 0.000 0.339 169 F C -1.538 174.309 175.800 0.078 0.000 1.146 169 F CA -2.146 55.907 58.000 0.089 0.000 1.267 169 F CB -0.035 39.017 39.000 0.087 0.000 1.178 169 F HN 0.353 nan 8.300 nan 0.000 0.585 170 P HA 0.185 nan 4.420 nan 0.000 0.269 170 P C -0.911 176.499 177.300 0.183 0.000 1.215 170 P CA -0.356 62.848 63.100 0.173 0.000 0.780 170 P CB 0.470 32.254 31.700 0.140 0.000 0.898 171 A N 2.095 125.004 122.820 0.148 0.000 2.386 171 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 171 A C -0.108 177.575 177.584 0.165 0.000 1.089 171 A CA -0.023 52.117 52.037 0.172 0.000 0.790 171 A CB -0.152 18.927 19.000 0.132 0.000 1.042 171 A HN 0.449 nan 8.150 nan 0.000 0.497 172 V N -0.050 119.977 119.914 0.188 0.000 2.569 172 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 172 V C -0.411 175.788 176.094 0.174 0.000 1.044 172 V CA -0.964 61.434 62.300 0.163 0.000 0.874 172 V CB 0.918 32.797 31.823 0.093 0.000 1.002 172 V HN 0.987 nan 8.190 nan 0.000 0.424 173 L N 4.024 125.357 121.223 0.183 0.000 2.513 173 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 173 L C 0.438 177.276 176.870 -0.053 0.000 1.187 173 L CA 1.117 55.947 54.840 -0.018 0.000 0.895 173 L CB 0.286 42.337 42.059 -0.013 0.000 1.147 173 L HN 0.894 nan 8.230 nan 0.000 0.483 174 Q N 2.015 121.745 119.800 -0.117 0.000 2.171 174 Q HA 0.224 4.564 4.340 -0.000 0.000 0.217 174 Q C 1.291 177.237 176.000 -0.091 0.000 0.995 174 Q CA 0.218 55.974 55.803 -0.078 0.000 0.979 174 Q CB 1.378 30.074 28.738 -0.071 0.000 1.152 174 Q HN 0.883 nan 8.270 nan 0.000 0.525 175 S N -0.454 115.207 115.700 -0.065 0.000 2.356 175 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 175 S C 1.621 176.170 174.600 -0.085 0.000 1.032 175 S CA 1.643 59.805 58.200 -0.063 0.000 1.005 175 S CB -0.477 62.697 63.200 -0.043 0.000 0.867 175 S HN 0.626 nan 8.310 nan 0.000 0.449 176 S N 0.655 116.302 115.700 -0.088 0.000 2.803 176 S HA 0.385 4.855 4.470 -0.000 0.000 0.226 176 S C 1.411 175.921 174.600 -0.150 0.000 0.962 176 S CA 0.359 58.499 58.200 -0.099 0.000 0.968 176 S CB -1.174 61.981 63.200 -0.075 0.000 0.786 176 S HN 1.635 nan 8.310 nan 0.000 0.527 177 G N 0.292 108.979 108.800 -0.188 0.000 2.198 177 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 177 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 177 G C -0.214 174.476 174.900 -0.351 0.000 1.025 177 G CA 0.540 45.476 45.100 -0.274 0.000 0.769 177 G HN 0.577 nan 8.290 nan 0.000 0.507 178 L N -1.453 119.583 121.223 -0.311 0.000 2.323 178 L HA 0.742 5.082 4.340 -0.000 0.000 0.265 178 L C -0.029 176.583 176.870 -0.430 0.000 1.012 178 L CA -1.649 53.010 54.840 -0.301 0.000 0.820 178 L CB 1.437 43.401 42.059 -0.158 0.000 1.334 178 L HN 0.055 nan 8.230 nan 0.000 0.427 179 Y N -0.056 120.036 120.300 -0.348 0.000 2.352 179 Y HA 0.515 5.065 4.550 -0.000 0.000 0.326 179 Y C 0.316 175.880 175.900 -0.560 0.000 1.166 179 Y CA -0.384 57.413 58.100 -0.505 0.000 1.182 179 Y CB 1.953 39.986 38.460 -0.710 0.000 1.216 179 Y HN 0.345 nan 8.280 nan 0.000 0.474 180 S N 3.133 118.823 115.700 -0.016 0.000 2.756 180 S HA 0.518 4.988 4.470 -0.000 0.000 0.303 180 S C -1.701 173.028 174.600 0.216 0.000 1.135 180 S CA -0.541 57.727 58.200 0.115 0.000 1.066 180 S CB 0.264 63.509 63.200 0.074 0.000 1.008 180 S HN 0.561 nan 8.310 nan 0.000 0.482 181 L N 5.226 126.649 121.223 0.333 0.000 2.296 181 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 181 L C -0.183 176.814 176.870 0.212 0.000 1.023 181 L CA 0.023 55.033 54.840 0.282 0.000 0.812 181 L CB 1.830 44.075 42.059 0.311 0.000 1.223 181 L HN 0.649 nan 8.230 nan 0.000 0.421 182 S N 2.380 118.208 115.700 0.213 0.000 2.541 182 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 182 S C -0.214 174.612 174.600 0.376 0.000 1.196 182 S CA -0.736 57.599 58.200 0.225 0.000 1.062 182 S CB 1.527 64.776 63.200 0.083 0.000 1.009 182 S HN 0.607 nan 8.310 nan 0.000 0.502 183 S N 1.723 117.627 115.700 0.340 0.000 2.737 183 S HA 0.514 4.983 4.470 -0.000 0.000 0.269 183 S C -0.334 174.521 174.600 0.424 0.000 1.150 183 S CA -0.687 57.733 58.200 0.368 0.000 1.077 183 S CB 0.058 63.409 63.200 0.251 0.000 1.075 183 S HN 0.972 nan 8.310 nan 0.000 0.476 184 V N 2.522 122.669 119.914 0.388 0.000 3.302 184 V HA 0.992 5.112 4.120 -0.000 0.000 0.316 184 V C -0.166 175.956 176.094 0.047 0.000 1.111 184 V CA -0.644 61.812 62.300 0.260 0.000 1.029 184 V CB 1.579 33.560 31.823 0.263 0.000 1.170 184 V HN 0.765 nan 8.190 nan 0.000 0.452 185 V N 0.530 120.320 119.914 -0.206 0.000 2.775 185 V HA 0.491 4.610 4.120 -0.000 0.000 0.295 185 V C -0.297 175.573 176.094 -0.374 0.000 1.226 185 V CA 0.512 62.540 62.300 -0.453 0.000 0.934 185 V CB 1.911 33.114 31.823 -1.033 0.000 1.056 185 V HN 1.439 nan 8.190 nan 0.000 0.436 186 T N 6.787 121.184 114.554 -0.261 0.000 2.863 186 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 186 T C -0.202 174.362 174.700 -0.226 0.000 0.973 186 T CA 0.297 62.282 62.100 -0.191 0.000 0.994 186 T CB 0.009 68.830 68.868 -0.079 0.000 0.961 186 T HN 1.423 nan 8.240 nan 0.000 0.552 187 V N 3.262 123.007 119.914 -0.281 0.000 3.093 187 V HA 0.849 4.969 4.120 -0.000 0.000 0.320 187 V C -2.511 173.507 176.094 -0.126 0.000 1.093 187 V CA -2.868 59.290 62.300 -0.236 0.000 1.016 187 V CB 1.224 32.802 31.823 -0.408 0.000 1.096 187 V HN 0.591 nan 8.190 nan 0.000 0.452 188 P HA 0.128 nan 4.420 nan 0.000 0.268 188 P C 0.691 177.989 177.300 -0.004 0.000 1.205 188 P CA 0.271 63.361 63.100 -0.017 0.000 0.771 188 P CB 1.341 33.047 31.700 0.010 0.000 0.858 189 S N 1.905 117.601 115.700 -0.007 0.000 2.383 189 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 189 S C 1.919 176.534 174.600 0.025 0.000 1.026 189 S CA 1.590 59.792 58.200 0.003 0.000 0.981 189 S CB -0.409 62.790 63.200 -0.001 0.000 0.818 189 S HN 0.505 nan 8.310 nan 0.000 0.472 190 S N 1.789 117.503 115.700 0.024 0.000 2.378 190 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 190 S C 2.194 176.821 174.600 0.045 0.000 1.037 190 S CA 1.825 60.042 58.200 0.028 0.000 1.069 190 S CB -0.927 62.286 63.200 0.021 0.000 1.006 190 S HN 0.854 nan 8.310 nan 0.000 0.423 191 S N 2.164 117.899 115.700 0.060 0.000 2.461 191 S HA -0.121 4.349 4.470 -0.000 0.000 0.246 191 S C 1.663 176.318 174.600 0.093 0.000 1.007 191 S CA 1.014 59.256 58.200 0.071 0.000 0.976 191 S CB -0.744 62.514 63.200 0.097 0.000 0.763 191 S HN 0.260 nan 8.310 nan 0.000 0.508 192 L N 2.462 123.766 121.223 0.136 0.000 2.197 192 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 192 L C 2.165 179.095 176.870 0.100 0.000 1.095 192 L CA 1.666 56.617 54.840 0.186 0.000 0.764 192 L CB -1.363 40.775 42.059 0.132 0.000 0.897 192 L HN 0.413 nan 8.230 nan 0.000 0.436 193 G N -2.634 106.196 108.800 0.050 0.000 2.499 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.213 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.213 193 G C 1.473 176.368 174.900 -0.008 0.000 1.230 193 G CA 0.841 45.954 45.100 0.023 0.000 0.813 193 G HN 0.369 nan 8.290 nan 0.000 0.542 194 T N 0.122 114.665 114.554 -0.019 0.000 2.720 194 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 194 T C 1.277 175.924 174.700 -0.088 0.000 1.037 194 T CA 1.264 63.339 62.100 -0.040 0.000 1.144 194 T CB -0.208 68.641 68.868 -0.030 0.000 0.864 194 T HN 0.328 nan 8.240 nan 0.000 0.444 195 Q N 1.520 121.228 119.800 -0.154 0.000 2.235 195 Q HA 0.379 4.718 4.340 -0.000 0.000 0.250 195 Q C -0.503 175.246 176.000 -0.418 0.000 0.909 195 Q CA -0.367 55.240 55.803 -0.327 0.000 0.910 195 Q CB 1.573 30.008 28.738 -0.506 0.000 1.223 195 Q HN 0.433 nan 8.270 nan 0.000 0.432 196 T N -0.351 113.994 114.554 -0.348 0.000 2.963 196 T HA 0.408 4.758 4.350 -0.000 0.000 0.343 196 T C -0.736 173.877 174.700 -0.145 0.000 1.146 196 T CA -0.692 61.293 62.100 -0.192 0.000 1.016 196 T CB -0.081 68.758 68.868 -0.047 0.000 1.046 196 T HN 0.272 nan 8.240 nan 0.000 0.496 197 Y N 2.857 123.229 120.300 0.120 0.000 2.425 197 Y HA 0.544 5.094 4.550 -0.000 0.000 0.331 197 Y C 0.475 176.571 175.900 0.328 0.000 1.157 197 Y CA -1.236 56.999 58.100 0.225 0.000 1.372 197 Y CB 0.349 38.912 38.460 0.172 0.000 1.253 197 Y HN 0.547 nan 8.280 nan 0.000 0.536 198 I N 3.367 124.216 120.570 0.465 0.000 2.499 198 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 198 I C -0.814 175.284 176.117 -0.031 0.000 1.048 198 I CA -0.797 60.627 61.300 0.208 0.000 1.062 198 I CB 1.499 39.552 38.000 0.089 0.000 1.238 198 I HN 0.730 nan 8.210 nan 0.000 0.426 199 c N 3.248 121.547 118.600 -0.501 0.000 2.415 199 c HA 0.537 5.107 4.570 -0.000 0.000 0.369 199 c C 0.049 173.849 174.090 -0.484 0.000 1.279 199 c CA -0.642 55.087 56.329 -0.999 0.000 1.886 199 c CB -0.364 41.156 42.510 -1.649 0.000 2.468 199 c HN 0.749 nan 8.230 nan 0.000 0.553 200 N N 3.549 122.017 118.700 -0.386 0.000 3.105 200 N HA 0.338 5.078 4.740 -0.000 0.000 0.256 200 N C -0.089 175.298 175.510 -0.205 0.000 1.174 200 N CA -0.229 52.689 53.050 -0.219 0.000 1.030 200 N CB 0.826 39.232 38.487 -0.135 0.000 1.305 200 N HN 0.682 nan 8.380 nan 0.000 0.509 201 V N 1.441 121.230 119.914 -0.208 0.000 2.843 201 V HA 0.191 4.311 4.120 -0.000 0.000 0.305 201 V C 0.474 176.489 176.094 -0.131 0.000 1.065 201 V CA -0.192 62.003 62.300 -0.176 0.000 1.116 201 V CB 0.802 32.520 31.823 -0.175 0.000 0.968 201 V HN 0.625 nan 8.190 nan 0.000 0.487 202 N N 1.507 120.131 118.700 -0.127 0.000 2.455 202 N HA 0.260 5.000 4.740 -0.000 0.000 0.285 202 N C -1.287 174.162 175.510 -0.103 0.000 1.080 202 N CA -0.609 52.383 53.050 -0.096 0.000 0.932 202 N CB 1.434 39.868 38.487 -0.089 0.000 1.610 202 N HN 0.790 nan 8.380 nan 0.000 0.493 203 H N 2.764 121.735 119.070 -0.166 0.000 2.645 203 H HA 0.334 4.890 4.556 -0.000 0.000 0.257 203 H C 0.829 176.096 175.328 -0.102 0.000 1.269 203 H CA -0.462 55.483 56.048 -0.173 0.000 1.409 203 H CB 0.818 30.455 29.762 -0.208 0.000 1.434 203 H HN 0.533 nan 8.280 nan 0.000 0.505 204 K N 3.484 123.842 120.400 -0.069 0.000 2.063 204 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 204 K C -0.954 175.671 176.600 0.042 0.000 1.048 204 K CA 1.437 57.710 56.287 -0.024 0.000 0.928 204 K CB -0.480 31.980 32.500 -0.067 0.000 0.713 204 K HN 0.499 nan 8.250 nan 0.000 0.442 205 P HA -0.132 nan 4.420 nan 0.000 0.216 205 P C 0.702 178.102 177.300 0.167 0.000 1.150 205 P CA 1.495 64.662 63.100 0.112 0.000 0.843 205 P CB 0.018 31.789 31.700 0.119 0.000 0.787 206 S N -1.957 113.903 115.700 0.266 0.000 2.526 206 S HA 0.188 4.658 4.470 -0.000 0.000 0.247 206 S C 0.643 175.270 174.600 0.045 0.000 1.076 206 S CA -0.587 57.661 58.200 0.079 0.000 1.105 206 S CB -1.522 61.634 63.200 -0.073 0.000 0.793 206 S HN 0.081 nan 8.310 nan 0.000 0.458 207 N N 0.570 119.303 118.700 0.055 0.000 2.672 207 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 207 N C -0.629 174.887 175.510 0.011 0.000 1.137 207 N CA 1.508 54.571 53.050 0.023 0.000 0.825 207 N CB -1.529 36.964 38.487 0.010 0.000 1.165 207 N HN 0.574 nan 8.380 nan 0.000 0.578 208 T N 0.968 115.533 114.554 0.018 0.000 2.901 208 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 208 T C 0.867 175.557 174.700 -0.017 0.000 1.012 208 T CA 0.319 62.414 62.100 -0.009 0.000 1.135 208 T CB 1.763 70.614 68.868 -0.029 0.000 0.936 208 T HN 0.150 nan 8.240 nan 0.000 0.539 209 K N 2.768 123.147 120.400 -0.035 0.000 3.098 209 K HA 0.350 4.670 4.320 -0.000 0.000 0.204 209 K C -1.387 175.179 176.600 -0.055 0.000 1.210 209 K CA -0.250 56.008 56.287 -0.047 0.000 0.899 209 K CB 0.205 32.682 32.500 -0.038 0.000 1.176 209 K HN 0.404 nan 8.250 nan 0.000 0.585 210 V N 1.310 121.181 119.914 -0.072 0.000 2.539 210 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 210 V C -0.367 175.670 176.094 -0.095 0.000 1.045 210 V CA -0.662 61.593 62.300 -0.075 0.000 0.945 210 V CB 1.646 33.419 31.823 -0.084 0.000 0.993 210 V HN 0.451 nan 8.190 nan 0.000 0.464 211 D N 3.202 123.553 120.400 -0.082 0.000 2.440 211 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 211 D C -0.446 175.807 176.300 -0.080 0.000 1.180 211 D CA -0.551 53.389 54.000 -0.100 0.000 0.894 211 D CB 1.592 42.344 40.800 -0.080 0.000 1.111 211 D HN 0.324 nan 8.370 nan 0.000 0.544 212 K N 1.957 122.294 120.400 -0.105 0.000 2.201 212 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 212 K C 0.584 177.174 176.600 -0.016 0.000 1.027 212 K CA -0.531 55.727 56.287 -0.050 0.000 0.909 212 K CB 1.983 34.460 32.500 -0.038 0.000 1.062 212 K HN 0.327 nan 8.250 nan 0.000 0.465 213 K N 1.114 121.540 120.400 0.044 0.000 2.201 213 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 213 K C -0.332 176.354 176.600 0.143 0.000 1.027 213 K CA -0.721 55.626 56.287 0.099 0.000 0.909 213 K CB 0.975 33.522 32.500 0.078 0.000 1.062 213 K HN 0.071 nan 8.250 nan 0.000 0.465 214 V N 4.235 124.284 119.914 0.225 0.000 2.257 214 V HA 0.031 4.150 4.120 -0.000 0.000 0.269 214 V C 0.509 176.725 176.094 0.203 0.000 1.040 214 V CA -0.804 61.632 62.300 0.226 0.000 0.813 214 V CB 0.222 32.226 31.823 0.301 0.000 1.065 214 V HN 0.885 nan 8.190 nan 0.000 0.457 215 E N 5.640 125.925 120.200 0.143 0.000 2.410 215 E HA 0.178 4.528 4.350 -0.000 0.000 0.255 215 E C -2.274 174.392 176.600 0.110 0.000 1.194 215 E CA -1.645 54.824 56.400 0.114 0.000 0.955 215 E CB -0.008 29.740 29.700 0.081 0.000 0.988 215 E HN 0.356 nan 8.360 nan 0.000 0.461 216 P HA 0.052 nan 4.420 nan 0.000 0.253 216 P C -0.423 176.915 177.300 0.064 0.000 1.170 216 P CA 0.991 64.138 63.100 0.079 0.000 0.806 216 P CB -0.305 31.430 31.700 0.059 0.000 0.775 217 K N 0.000 120.438 120.400 0.063 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 nan 56.287 nan 0.000 0.838 217 K CB 0.000 nan 32.500 nan 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543