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 1aqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.022 177.300 -0.464 0.000 1.155 1 P CA 0.000 62.477 63.100 -1.038 0.000 0.800 1 P CB 0.000 31.263 31.700 -0.728 0.000 0.726 2 P HA 0.255 nan 4.420 nan 0.000 0.276 2 P C -1.278 175.729 177.300 -0.488 0.000 1.252 2 P CA -0.406 62.427 63.100 -0.445 0.000 0.802 2 P CB 1.218 32.804 31.700 -0.191 0.000 1.035 3 Y N -2.879 117.391 120.300 -0.050 0.000 2.528 3 Y HA 0.516 nan 4.550 nan 0.000 0.335 3 Y C -0.347 175.466 175.900 -0.144 0.000 1.093 3 Y CA -1.795 56.179 58.100 -0.210 0.000 1.134 3 Y CB 3.057 41.453 38.460 -0.106 0.000 1.253 3 Y HN -0.080 8.173 8.280 -0.045 0.000 0.478 4 T N 1.667 116.119 114.554 -0.169 0.000 2.952 4 T HA 0.581 nan 4.350 nan 0.000 0.305 4 T C -2.080 172.575 174.700 -0.075 0.000 1.064 4 T CA -0.027 62.047 62.100 -0.043 0.000 1.008 4 T CB 2.539 71.358 68.868 -0.080 0.000 1.078 4 T HN 0.134 8.036 8.240 -0.563 0.000 0.459 5 V N 5.098 125.104 119.914 0.154 0.000 2.555 5 V HA 0.829 nan 4.120 nan 0.000 0.302 5 V C -1.840 174.341 176.094 0.144 0.000 1.038 5 V CA -1.370 61.049 62.300 0.198 0.000 0.887 5 V CB 2.819 34.796 31.823 0.256 0.000 0.991 5 V HN 0.754 9.084 8.190 0.233 0.000 0.434 6 V N 5.870 125.846 119.914 0.105 0.000 2.483 6 V HA 0.857 nan 4.120 nan 0.000 0.297 6 V C -2.023 174.133 176.094 0.104 0.000 1.027 6 V CA -1.675 60.669 62.300 0.073 0.000 0.855 6 V CB 1.004 32.845 31.823 0.031 0.000 0.995 6 V HN 0.480 8.729 8.190 0.098 0.000 0.424 7 Y N 6.139 126.345 120.300 -0.158 0.000 2.814 7 Y HA 0.215 nan 4.550 nan 0.000 0.348 7 Y C -2.519 173.192 175.900 -0.314 0.000 1.245 7 Y CA -0.569 57.359 58.100 -0.286 0.000 1.086 7 Y CB 4.441 42.854 38.460 -0.078 0.000 1.373 7 Y HN -0.010 8.296 8.280 0.043 0.000 0.451 8 F N 0.690 120.201 119.950 -0.732 0.000 2.440 8 F HA 0.231 nan 4.527 nan 0.000 0.323 8 F C -0.511 175.103 175.800 -0.310 0.000 1.192 8 F CA -1.900 55.768 58.000 -0.554 0.000 1.252 8 F CB -0.507 38.059 39.000 -0.725 0.000 1.214 8 F HN 0.129 7.349 8.300 -1.800 0.000 0.578 9 P HA 0.026 nan 4.420 nan 0.000 0.226 9 P C -2.006 175.324 177.300 0.049 0.000 1.783 9 P CA 0.024 63.158 63.100 0.057 0.000 0.980 9 P CB -1.565 30.163 31.700 0.047 0.000 1.967 10 V N -4.265 115.700 119.914 0.084 0.000 3.182 10 V HA 0.635 nan 4.120 nan 0.000 0.308 10 V C -0.683 175.546 176.094 0.225 0.000 1.240 10 V CA -2.862 59.499 62.300 0.103 0.000 1.063 10 V CB 3.780 35.648 31.823 0.074 0.000 1.076 10 V HN -0.042 8.159 8.190 0.120 0.061 0.446 11 R N 0.879 121.474 120.500 0.157 0.000 2.057 11 R HA 0.122 nan 4.340 nan 0.000 0.224 11 R C 1.609 178.060 176.300 0.252 0.000 1.136 11 R CA 2.004 58.200 56.100 0.160 0.000 0.968 11 R CB 0.674 30.983 30.300 0.015 0.000 0.863 11 R HN 0.462 8.784 8.270 0.087 0.000 0.433 12 G N -1.906 107.046 108.800 0.253 0.000 2.651 12 G HA2 -0.481 nan 3.960 nan 0.000 0.387 12 G HA3 -0.481 nan 3.960 nan 0.000 0.387 12 G C 0.959 175.954 174.900 0.158 0.000 1.291 12 G CA 1.391 46.663 45.100 0.287 0.000 0.958 12 G HN 0.196 8.602 8.290 0.194 0.000 0.549 13 R N 1.481 122.041 120.500 0.101 0.000 2.323 13 R HA 0.030 nan 4.340 nan 0.000 0.198 13 R C 0.710 176.843 176.300 -0.278 0.000 0.988 13 R CA 1.456 57.503 56.100 -0.088 0.000 1.041 13 R CB -0.013 30.250 30.300 -0.061 0.000 0.926 13 R HN -0.268 8.177 8.270 0.291 0.000 0.476 14 C N -2.152 116.934 119.300 -0.358 0.000 3.038 14 C HA 0.321 nan 4.460 nan 0.000 0.279 14 C C 0.455 175.380 174.990 -0.109 0.000 1.276 14 C CA -0.551 58.269 59.018 -0.330 0.000 1.697 14 C CB -0.743 26.734 27.740 -0.438 0.000 2.032 14 C HN -0.011 8.001 8.230 -0.255 0.064 0.636 15 A N 0.695 123.518 122.820 0.006 0.000 1.902 15 A HA -0.275 nan 4.320 nan 0.000 0.217 15 A C 1.014 178.640 177.584 0.070 0.000 1.181 15 A CA 3.681 55.798 52.037 0.134 0.000 0.623 15 A CB -0.673 18.439 19.000 0.185 0.000 0.818 15 A HN -0.387 7.766 8.150 0.005 0.000 0.443 16 A N -2.607 120.206 122.820 -0.012 0.000 1.968 16 A HA -0.168 nan 4.320 nan 0.000 0.217 16 A C 1.512 178.977 177.584 -0.198 0.000 1.169 16 A CA 2.677 54.692 52.037 -0.037 0.000 0.638 16 A CB -0.943 18.058 19.000 0.001 0.000 0.812 16 A HN 0.281 8.416 8.150 -0.025 0.000 0.446 17 L N -5.585 115.466 121.223 -0.287 0.000 2.313 17 L HA -0.153 nan 4.340 nan 0.000 0.214 17 L C 1.986 178.481 176.870 -0.626 0.000 1.119 17 L CA 2.636 57.196 54.840 -0.468 0.000 0.809 17 L CB -0.806 40.944 42.059 -0.515 0.000 0.933 17 L HN -0.471 7.614 8.230 -0.242 0.000 0.449 18 R N -0.081 120.109 120.500 -0.516 0.000 2.090 18 R HA -0.271 nan 4.340 nan 0.000 0.228 18 R C 2.510 178.291 176.300 -0.865 0.000 1.110 18 R CA 3.404 59.079 56.100 -0.709 0.000 0.973 18 R CB -0.131 30.078 30.300 -0.152 0.000 0.869 18 R HN -0.290 7.768 8.270 -0.319 0.020 0.440 19 M N -0.369 118.906 119.600 -0.542 0.000 2.175 19 M HA -0.340 nan 4.480 nan 0.000 0.264 19 M C 2.049 177.931 176.300 -0.696 0.000 1.063 19 M CA 4.236 59.252 55.300 -0.473 0.000 1.119 19 M CB 0.018 32.580 32.600 -0.064 0.000 1.377 19 M HN -0.217 7.888 8.290 -0.307 0.000 0.415 20 L N -0.003 120.630 121.223 -0.984 0.000 2.093 20 L HA -0.276 nan 4.340 nan 0.000 0.208 20 L C 1.718 178.112 176.870 -0.793 0.000 1.085 20 L CA 3.189 57.199 54.840 -1.384 0.000 0.755 20 L CB -0.108 41.276 42.059 -1.125 0.000 0.904 20 L HN -0.331 7.330 8.230 -0.781 0.100 0.435 21 L N -2.395 118.379 121.223 -0.749 0.000 2.156 21 L HA -0.376 nan 4.340 nan 0.000 0.208 21 L C 1.713 178.413 176.870 -0.284 0.000 1.095 21 L CA 2.963 57.455 54.840 -0.580 0.000 0.770 21 L CB -0.495 40.978 42.059 -0.977 0.000 0.914 21 L HN -0.250 7.462 8.230 -0.863 0.000 0.439 22 A N -0.693 121.915 122.820 -0.353 0.000 1.897 22 A HA -0.296 nan 4.320 nan 0.000 0.215 22 A C 2.303 179.851 177.584 -0.061 0.000 1.181 22 A CA 3.256 55.238 52.037 -0.091 0.000 0.620 22 A CB -0.901 17.891 19.000 -0.347 0.000 0.821 22 A HN 0.107 7.873 8.150 -0.640 0.000 0.443 23 D N -2.210 118.108 120.400 -0.138 0.000 2.269 23 D HA -0.162 nan 4.640 nan 0.000 0.208 23 D C 1.708 178.003 176.300 -0.008 0.000 0.963 23 D CA 2.485 56.475 54.000 -0.016 0.000 0.864 23 D CB 0.371 41.224 40.800 0.089 0.000 0.936 23 D HN -0.088 8.111 8.370 -0.285 0.000 0.505 24 Q N -3.269 116.488 119.800 -0.072 0.000 2.360 24 Q HA 0.015 nan 4.340 nan 0.000 0.202 24 Q C 0.919 176.926 176.000 0.011 0.000 0.915 24 Q CA -0.855 54.929 55.803 -0.032 0.000 0.943 24 Q CB 0.235 28.926 28.738 -0.078 0.000 1.064 24 Q HN -0.636 7.418 8.270 -0.162 0.119 0.511 25 G N 0.026 108.844 108.800 0.030 0.000 2.225 25 G HA2 -0.465 nan 3.960 nan 0.000 0.264 25 G HA3 -0.465 nan 3.960 nan 0.000 0.264 25 G C -0.575 174.386 174.900 0.102 0.000 1.060 25 G CA 0.375 45.515 45.100 0.067 0.000 0.833 25 G HN -0.170 7.931 8.290 0.014 0.198 0.498 26 Q N -0.946 118.937 119.800 0.138 0.000 2.215 26 Q HA 0.283 nan 4.340 nan 0.000 0.256 26 Q C -0.800 175.408 176.000 0.348 0.000 0.972 26 Q CA -1.723 54.216 55.803 0.227 0.000 0.889 26 Q CB 2.115 31.000 28.738 0.246 0.000 1.281 26 Q HN 0.185 8.518 8.270 0.106 0.000 0.456 27 S N 0.356 116.262 115.700 0.343 0.000 2.638 27 S HA 0.392 nan 4.470 nan 0.000 0.298 27 S C -1.907 173.009 174.600 0.528 0.000 1.111 27 S CA -0.434 57.951 58.200 0.307 0.000 1.027 27 S CB 1.393 64.664 63.200 0.118 0.000 1.064 27 S HN 0.047 8.535 8.310 0.297 0.000 0.525 28 W N -0.906 120.455 121.300 0.102 0.000 3.059 28 W HA 0.315 nan 4.660 nan 0.000 0.329 28 W C -2.371 174.185 176.519 0.062 0.000 1.246 28 W CA -0.659 56.757 57.345 0.118 0.000 1.190 28 W CB 2.052 31.604 29.460 0.153 0.000 1.423 28 W HN -0.323 7.851 8.180 -0.010 0.000 0.571 29 K N 1.130 121.646 120.400 0.193 0.000 2.156 29 K HA 0.357 nan 4.320 nan 0.000 0.254 29 K C -1.059 175.640 176.600 0.165 0.000 0.950 29 K CA -1.884 54.428 56.287 0.041 0.000 0.849 29 K CB 2.835 35.355 32.500 0.034 0.000 1.100 29 K HN 0.492 8.816 8.250 0.309 0.111 0.434 30 E N 2.154 122.402 120.200 0.080 0.000 2.195 30 E HA 0.396 nan 4.350 nan 0.000 0.271 30 E C -1.024 175.633 176.600 0.095 0.000 0.923 30 E CA -0.983 55.516 56.400 0.164 0.000 0.790 30 E CB 1.874 31.666 29.700 0.153 0.000 1.155 30 E HN 0.272 8.624 8.360 -0.013 0.000 0.402 31 E N 3.987 124.247 120.200 0.099 0.000 2.182 31 E HA 0.340 nan 4.350 nan 0.000 0.258 31 E C -1.761 174.874 176.600 0.057 0.000 0.879 31 E CA -1.534 54.902 56.400 0.060 0.000 0.754 31 E CB 1.589 31.316 29.700 0.045 0.000 1.162 31 E HN 0.442 8.880 8.360 0.130 0.000 0.419 32 V N 3.045 122.987 119.914 0.047 0.000 2.607 32 V HA 0.484 nan 4.120 nan 0.000 0.289 32 V C -0.590 175.508 176.094 0.007 0.000 1.053 32 V CA -0.515 61.806 62.300 0.034 0.000 0.996 32 V CB 0.605 32.456 31.823 0.047 0.000 0.995 32 V HN 0.384 8.601 8.190 0.045 0.000 0.476 33 V N 7.150 127.034 119.914 -0.050 0.000 2.487 33 V HA 0.454 nan 4.120 nan 0.000 0.298 33 V C -0.318 175.809 176.094 0.055 0.000 1.028 33 V CA -1.074 61.203 62.300 -0.039 0.000 0.860 33 V CB 2.129 33.827 31.823 -0.208 0.000 0.991 33 V HN 0.503 8.635 8.190 -0.097 0.000 0.427 34 T N 4.268 118.898 114.554 0.127 0.000 2.881 34 T HA 0.323 nan 4.350 nan 0.000 0.278 34 T C 0.939 175.792 174.700 0.256 0.000 0.982 34 T CA -1.734 60.462 62.100 0.161 0.000 0.989 34 T CB 1.742 70.674 68.868 0.107 0.000 1.058 34 T HN 0.100 8.411 8.240 0.117 0.000 0.529 35 V N -0.249 119.788 119.914 0.205 0.000 2.913 35 V HA -0.138 nan 4.120 nan 0.000 0.260 35 V C 2.093 178.322 176.094 0.225 0.000 1.098 35 V CA 2.490 64.924 62.300 0.224 0.000 1.121 35 V CB -0.888 30.982 31.823 0.077 0.000 0.714 35 V HN 0.437 8.709 8.190 0.136 0.000 0.487 36 E N -1.047 119.249 120.200 0.160 0.000 2.076 36 E HA -0.195 nan 4.350 nan 0.000 0.190 36 E C 1.930 178.611 176.600 0.135 0.000 0.979 36 E CA 3.170 59.642 56.400 0.120 0.000 0.807 36 E CB -0.230 29.519 29.700 0.081 0.000 0.761 36 E HN 0.411 8.809 8.360 0.141 0.046 0.454 37 T N -3.152 111.501 114.554 0.164 0.000 3.055 37 T HA -0.057 nan 4.350 nan 0.000 0.265 37 T C 1.267 176.103 174.700 0.225 0.000 1.111 37 T CA 2.484 64.675 62.100 0.153 0.000 1.118 37 T CB -0.573 68.376 68.868 0.135 0.000 0.909 37 T HN -0.441 7.901 8.240 0.170 0.000 0.501 38 W N 2.234 123.591 121.300 0.095 0.000 2.523 38 W HA -0.154 nan 4.660 nan 0.000 0.278 38 W C 1.131 177.706 176.519 0.094 0.000 1.236 38 W CA 1.538 58.958 57.345 0.125 0.000 1.306 38 W CB 0.825 30.458 29.460 0.289 0.000 1.101 38 W HN -0.225 8.087 8.180 0.427 0.125 0.577 39 Q N -1.678 118.231 119.800 0.180 0.000 2.472 39 Q HA -0.233 nan 4.340 nan 0.000 0.208 39 Q C 0.322 176.302 176.000 -0.033 0.000 0.958 39 Q CA 2.189 58.018 55.803 0.043 0.000 0.932 39 Q CB -0.318 28.472 28.738 0.088 0.000 1.007 39 Q HN -0.203 8.124 8.270 0.254 0.095 0.508 40 E N -1.709 118.472 120.200 -0.032 0.000 2.489 40 E HA -0.051 nan 4.350 nan 0.000 0.193 40 E C 0.842 177.378 176.600 -0.107 0.000 1.057 40 E CA -0.395 55.977 56.400 -0.046 0.000 0.866 40 E CB -1.016 28.676 29.700 -0.013 0.000 0.916 40 E HN -0.642 7.666 8.360 0.008 0.057 0.500 41 G N 0.437 109.112 108.800 -0.207 0.000 2.216 41 G HA2 -0.404 nan 3.960 nan 0.000 0.269 41 G HA3 -0.404 nan 3.960 nan 0.000 0.269 41 G C 0.587 175.341 174.900 -0.244 0.000 0.981 41 G CA 1.205 46.126 45.100 -0.298 0.000 0.658 41 G HN 0.097 8.058 8.290 -0.236 0.187 0.539 42 S N -0.296 115.312 115.700 -0.154 0.000 2.461 42 S HA -0.111 nan 4.470 nan 0.000 0.228 42 S C 1.036 175.578 174.600 -0.096 0.000 1.005 42 S CA 2.739 60.876 58.200 -0.105 0.000 0.942 42 S CB -0.212 62.955 63.200 -0.055 0.000 0.776 42 S HN -0.650 7.624 8.310 -0.121 -0.036 0.514 43 L N 0.855 122.014 121.223 -0.107 0.000 2.249 43 L HA -0.121 nan 4.340 nan 0.000 0.207 43 L C 0.782 177.599 176.870 -0.088 0.000 1.090 43 L CA 1.886 56.718 54.840 -0.012 0.000 0.802 43 L CB -0.073 42.067 42.059 0.134 0.000 0.947 43 L HN 0.019 8.169 8.230 -0.134 0.000 0.453 44 K N -0.707 119.411 120.400 -0.470 0.000 2.147 44 K HA -0.332 nan 4.320 nan 0.000 0.205 44 K C 2.111 178.562 176.600 -0.248 0.000 1.049 44 K CA 3.068 58.951 56.287 -0.673 0.000 0.936 44 K CB -0.424 31.362 32.500 -1.190 0.000 0.722 44 K HN -0.032 7.879 8.250 -0.565 0.000 0.446 45 A N -1.443 121.258 122.820 -0.200 0.000 2.119 45 A HA 0.012 nan 4.320 nan 0.000 0.216 45 A C 1.099 178.635 177.584 -0.080 0.000 1.152 45 A CA 2.270 54.233 52.037 -0.123 0.000 0.708 45 A CB -0.582 18.353 19.000 -0.109 0.000 0.805 45 A HN -0.263 7.730 8.150 -0.226 0.021 0.460 46 S N -3.102 112.570 115.700 -0.046 0.000 2.548 46 S HA 0.036 nan 4.470 nan 0.000 0.215 46 S C 0.013 174.615 174.600 0.002 0.000 0.976 46 S CA 0.114 58.310 58.200 -0.007 0.000 0.908 46 S CB 0.700 63.921 63.200 0.036 0.000 0.781 46 S HN -0.365 7.757 8.310 -0.047 0.160 0.519 47 C N 3.610 122.903 119.300 -0.012 0.000 2.452 47 C HA 0.118 nan 4.460 nan 0.000 0.379 47 C C 1.756 176.471 174.990 -0.459 0.000 1.275 47 C CA 1.024 59.957 59.018 -0.141 0.000 2.056 47 C CB 0.479 28.317 27.740 0.162 0.000 2.506 47 C HN -0.593 7.461 8.230 -0.007 0.172 0.560 48 L N 5.885 126.476 121.223 -1.054 0.000 2.043 48 L HA -0.289 nan 4.340 nan 0.000 0.212 48 L C -0.384 176.045 176.870 -0.735 0.000 1.075 48 L CA 2.878 57.183 54.840 -0.892 0.000 0.752 48 L CB 0.232 41.610 42.059 -1.136 0.000 0.891 48 L HN 0.650 7.670 8.230 -2.017 0.000 0.432 49 Y N -5.643 114.493 120.300 -0.272 0.000 2.636 49 Y HA 0.106 nan 4.550 nan 0.000 0.260 49 Y C -0.052 175.850 175.900 0.003 0.000 1.177 49 Y CA -0.966 57.083 58.100 -0.084 0.000 1.209 49 Y CB -0.415 38.029 38.460 -0.027 0.000 1.166 49 Y HN -0.541 7.472 8.280 -0.445 0.000 0.531 50 G N -0.763 108.085 108.800 0.080 0.000 2.225 50 G HA2 -0.397 nan 3.960 nan 0.000 0.267 50 G HA3 -0.397 nan 3.960 nan 0.000 0.267 50 G C -1.697 173.468 174.900 0.441 0.000 1.024 50 G CA 0.600 45.805 45.100 0.175 0.000 0.784 50 G HN -0.130 7.900 8.290 -0.078 0.214 0.507 51 Q N -2.985 117.079 119.800 0.440 0.000 2.544 51 Q HA 0.363 nan 4.340 nan 0.000 0.291 51 Q C -1.644 174.576 176.000 0.367 0.000 1.068 51 Q CA -1.561 54.510 55.803 0.447 0.000 0.785 51 Q CB 4.143 33.069 28.738 0.313 0.000 1.481 51 Q HN -0.434 8.002 8.270 0.322 0.027 0.430 52 L N 0.036 121.365 121.223 0.177 0.000 2.303 52 L HA 0.461 nan 4.340 nan 0.000 0.266 52 L C -1.333 175.702 176.870 0.275 0.000 1.011 52 L CA -3.196 51.734 54.840 0.150 0.000 0.818 52 L CB 0.112 42.033 42.059 -0.230 0.000 1.326 52 L HN 0.188 8.495 8.230 0.128 0.000 0.435 53 P HA 0.120 nan 4.420 nan 0.000 0.272 53 P C -2.221 175.124 177.300 0.075 0.000 1.230 53 P CA -0.530 62.616 63.100 0.076 0.000 0.788 53 P CB 0.959 32.553 31.700 -0.176 0.000 0.949 54 K N -1.166 119.236 120.400 0.004 0.000 2.328 54 K HA 0.757 nan 4.320 nan 0.000 0.246 54 K C -2.229 174.341 176.600 -0.049 0.000 0.955 54 K CA -1.304 54.860 56.287 -0.205 0.000 0.817 54 K CB 4.084 36.490 32.500 -0.157 0.000 1.208 54 K HN -0.142 8.128 8.250 0.035 0.000 0.432 55 F N 2.540 122.311 119.950 -0.299 0.000 2.619 55 F HA 0.542 nan 4.527 nan 0.000 0.308 55 F C -2.867 172.848 175.800 -0.141 0.000 1.097 55 F CA -1.121 56.776 58.000 -0.172 0.000 0.953 55 F CB 4.390 43.281 39.000 -0.180 0.000 1.287 55 F HN 0.328 8.482 8.300 -0.244 0.000 0.446 56 Q N 2.930 122.316 119.800 -0.689 0.000 2.397 56 Q HA 0.632 nan 4.340 nan 0.000 0.275 56 Q C -2.560 173.093 176.000 -0.578 0.000 1.090 56 Q CA -0.880 54.654 55.803 -0.448 0.000 0.809 56 Q CB 4.550 33.133 28.738 -0.258 0.000 1.362 56 Q HN 0.515 8.159 8.270 -1.044 0.000 0.431 57 D N 1.486 121.754 120.400 -0.218 0.000 2.328 57 D HA 0.305 nan 4.640 nan 0.000 0.243 57 D C 0.047 176.309 176.300 -0.063 0.000 1.324 57 D CA -0.964 53.013 54.000 -0.038 0.000 0.966 57 D CB 1.650 42.643 40.800 0.322 0.000 1.324 57 D HN 0.284 8.566 8.370 -0.147 0.000 0.549 58 G N 7.795 116.521 108.800 -0.124 0.000 2.556 58 G HA2 -0.469 nan 3.960 nan 0.000 0.283 58 G HA3 -0.469 nan 3.960 nan 0.000 0.283 58 G C -0.870 173.990 174.900 -0.066 0.000 1.177 58 G CA 0.863 45.911 45.100 -0.087 0.000 0.978 58 G HN 0.147 8.330 8.290 -0.178 0.000 0.554 59 D N 2.654 123.030 120.400 -0.041 0.000 2.340 59 D HA 0.088 nan 4.640 nan 0.000 0.220 59 D C 0.170 176.452 176.300 -0.029 0.000 1.039 59 D CA 0.483 54.464 54.000 -0.032 0.000 0.866 59 D CB 0.172 40.959 40.800 -0.020 0.000 0.913 59 D HN 0.225 8.576 8.370 -0.031 0.000 0.523 60 L N 1.044 122.248 121.223 -0.033 0.000 2.312 60 L HA 0.269 nan 4.340 nan 0.000 0.281 60 L C -2.004 174.830 176.870 -0.059 0.000 1.070 60 L CA -0.027 54.791 54.840 -0.038 0.000 0.805 60 L CB 2.320 44.354 42.059 -0.042 0.000 1.174 60 L HN -0.630 7.517 8.230 -0.031 0.064 0.434 61 T N 7.097 121.620 114.554 -0.051 0.000 2.856 61 T HA 0.683 nan 4.350 nan 0.000 0.283 61 T C -1.334 173.318 174.700 -0.080 0.000 1.008 61 T CA -0.441 61.609 62.100 -0.084 0.000 0.997 61 T CB 1.408 70.241 68.868 -0.058 0.000 0.992 61 T HN 0.123 8.346 8.240 -0.028 0.000 0.454 62 L N 2.069 123.200 121.223 -0.154 0.000 2.376 62 L HA 0.523 nan 4.340 nan 0.000 0.258 62 L C -1.939 174.722 176.870 -0.349 0.000 1.013 62 L CA -1.334 53.441 54.840 -0.108 0.000 0.822 62 L CB 4.575 46.615 42.059 -0.031 0.000 1.388 62 L HN 0.677 8.796 8.230 -0.185 0.000 0.413 63 Y N -2.965 117.390 120.300 0.093 0.000 2.665 63 Y HA 0.462 nan 4.550 nan 0.000 0.336 63 Y C -0.593 175.366 175.900 0.097 0.000 1.085 63 Y CA -1.094 57.081 58.100 0.125 0.000 1.096 63 Y CB 2.094 40.675 38.460 0.202 0.000 1.301 63 Y HN -0.105 8.310 8.280 0.226 0.000 0.493 64 Q N -1.445 118.503 119.800 0.248 0.000 3.062 64 Q HA -0.200 nan 4.340 nan 0.000 0.085 64 Q C 0.535 176.523 176.000 -0.020 0.000 1.615 64 Q CA 0.575 56.436 55.803 0.098 0.000 0.328 64 Q CB 0.197 28.982 28.738 0.078 0.000 0.592 64 Q HN 0.713 9.177 8.270 0.323 0.000 0.321 65 S N 4.713 120.381 115.700 -0.053 0.000 2.382 65 S HA -0.358 nan 4.470 nan 0.000 0.228 65 S C 1.377 175.881 174.600 -0.161 0.000 1.027 65 S CA 2.604 60.724 58.200 -0.133 0.000 0.991 65 S CB -0.069 63.059 63.200 -0.119 0.000 0.823 65 S HN 0.552 8.849 8.310 -0.020 0.000 0.469 66 N N -0.068 118.566 118.700 -0.109 0.000 2.409 66 N HA -0.068 nan 4.740 nan 0.000 0.179 66 N C 1.592 176.989 175.510 -0.188 0.000 1.032 66 N CA 2.826 55.798 53.050 -0.130 0.000 0.898 66 N CB -0.038 38.420 38.487 -0.049 0.000 0.971 66 N HN 0.305 8.644 8.380 -0.069 0.000 0.441 67 T N 3.782 118.256 114.554 -0.135 0.000 2.942 67 T HA -0.119 nan 4.350 nan 0.000 0.265 67 T C 1.507 176.094 174.700 -0.190 0.000 1.062 67 T CA 4.172 66.202 62.100 -0.117 0.000 1.139 67 T CB -0.377 68.473 68.868 -0.030 0.000 0.883 67 T HN -0.538 7.516 8.240 -0.096 0.129 0.468 68 I N 1.567 121.973 120.570 -0.274 0.000 2.353 68 I HA -0.428 nan 4.170 nan 0.000 0.248 68 I C 1.224 177.037 176.117 -0.507 0.000 1.119 68 I CA 4.386 65.410 61.300 -0.459 0.000 1.417 68 I CB -0.271 37.340 38.000 -0.649 0.000 1.078 68 I HN -0.333 7.645 8.210 -0.237 0.089 0.421 69 L N -1.022 119.910 121.223 -0.485 0.000 2.056 69 L HA -0.412 nan 4.340 nan 0.000 0.207 69 L C 2.251 178.588 176.870 -0.887 0.000 1.078 69 L CA 3.475 57.970 54.840 -0.574 0.000 0.749 69 L CB -0.603 41.190 42.059 -0.444 0.000 0.901 69 L HN -0.367 7.619 8.230 -0.408 0.000 0.433 70 R N -2.325 117.645 120.500 -0.884 0.000 2.115 70 R HA -0.369 nan 4.340 nan 0.000 0.230 70 R C 2.352 178.474 176.300 -0.297 0.000 1.111 70 R CA 3.584 59.169 56.100 -0.858 0.000 0.976 70 R CB -0.269 29.801 30.300 -0.384 0.000 0.870 70 R HN -0.120 7.765 8.270 -0.641 0.000 0.445 71 H N 1.313 120.209 119.070 -0.291 0.000 2.395 71 H HA -0.134 nan 4.556 nan 0.000 0.299 71 H C 2.031 177.281 175.328 -0.131 0.000 1.070 71 H CA 3.646 59.608 56.048 -0.144 0.000 1.356 71 H CB 0.034 29.720 29.762 -0.128 0.000 1.401 71 H HN -0.275 7.784 8.280 -0.190 0.107 0.524 72 L N -1.998 119.002 121.223 -0.372 0.000 2.240 72 L HA -0.240 nan 4.340 nan 0.000 0.211 72 L C 2.202 178.935 176.870 -0.229 0.000 1.106 72 L CA 2.161 56.781 54.840 -0.366 0.000 0.793 72 L CB -0.388 41.418 42.059 -0.422 0.000 0.927 72 L HN -0.086 7.933 8.230 -0.352 0.000 0.446 73 G N -0.945 107.728 108.800 -0.212 0.000 2.421 73 G HA2 -0.320 nan 3.960 nan 0.000 0.216 73 G HA3 -0.320 nan 3.960 nan 0.000 0.216 73 G C 0.605 175.600 174.900 0.160 0.000 1.171 73 G CA 2.179 47.280 45.100 0.001 0.000 0.775 73 G HN 0.435 8.409 8.290 -0.355 0.103 0.543 74 R N -0.260 120.338 120.500 0.164 0.000 2.200 74 R HA 0.082 nan 4.340 nan 0.000 0.208 74 R C 2.060 178.359 176.300 -0.002 0.000 1.033 74 R CA 2.059 58.248 56.100 0.148 0.000 1.000 74 R CB 0.032 30.404 30.300 0.121 0.000 0.906 74 R HN 0.047 8.273 8.270 0.059 0.080 0.462 75 T N -3.840 110.640 114.554 -0.124 0.000 3.054 75 T HA 0.055 nan 4.350 nan 0.000 0.259 75 T C 0.813 175.487 174.700 -0.043 0.000 1.092 75 T CA 1.934 63.967 62.100 -0.111 0.000 1.121 75 T CB 0.033 68.769 68.868 -0.220 0.000 0.912 75 T HN -0.060 8.046 8.240 -0.224 0.000 0.489 76 L N -0.982 120.217 121.223 -0.040 0.000 2.693 76 L HA 0.331 nan 4.340 nan 0.000 0.235 76 L C 0.629 177.505 176.870 0.010 0.000 1.127 76 L CA -0.410 54.423 54.840 -0.011 0.000 0.914 76 L CB 0.773 42.812 42.059 -0.034 0.000 1.193 76 L HN 0.018 8.184 8.230 -0.062 0.027 0.502 77 G N -0.295 108.525 108.800 0.033 0.000 2.248 77 G HA2 -0.311 nan 3.960 nan 0.000 0.263 77 G HA3 -0.311 nan 3.960 nan 0.000 0.263 77 G C -0.175 174.757 174.900 0.053 0.000 1.082 77 G CA 0.638 45.768 45.100 0.049 0.000 0.863 77 G HN -0.436 7.827 8.290 0.036 0.049 0.495 78 L N -1.295 119.981 121.223 0.088 0.000 3.168 78 L HA 0.293 nan 4.340 nan 0.000 0.277 78 L C -1.537 175.407 176.870 0.123 0.000 1.308 78 L CA -0.341 54.538 54.840 0.065 0.000 0.976 78 L CB 0.066 42.169 42.059 0.072 0.000 1.383 78 L HN 0.067 8.265 8.230 0.118 0.102 0.572 79 Y N 0.218 120.554 120.300 0.059 0.000 2.715 79 Y HA 0.082 nan 4.550 nan 0.000 0.255 79 Y C -0.498 175.411 175.900 0.014 0.000 1.139 79 Y CA -2.157 55.996 58.100 0.088 0.000 1.151 79 Y CB 0.672 39.219 38.460 0.146 0.000 1.201 79 Y HN -0.345 8.001 8.280 0.213 0.062 0.556 80 G N -1.262 107.623 108.800 0.143 0.000 2.712 80 G HA2 -0.329 nan 3.960 nan 0.000 0.683 80 G HA3 -0.329 nan 3.960 nan 0.000 0.683 80 G C -0.522 174.417 174.900 0.065 0.000 1.320 80 G CA -0.254 44.896 45.100 0.084 0.000 0.847 80 G HN -0.579 7.757 8.290 0.076 0.000 0.553 81 K N 0.339 120.763 120.400 0.040 0.000 2.379 81 K HA 0.003 nan 4.320 nan 0.000 0.194 81 K C -0.774 175.839 176.600 0.021 0.000 1.031 81 K CA 0.856 57.160 56.287 0.029 0.000 1.037 81 K CB 0.777 33.291 32.500 0.023 0.000 0.824 81 K HN 0.471 9.087 8.250 0.037 -0.344 0.516 82 D N -3.605 116.807 120.400 0.020 0.000 2.768 82 D HA 0.031 nan 4.640 nan 0.000 0.327 82 D C -0.453 175.847 176.300 0.000 0.000 1.302 82 D CA -1.384 52.620 54.000 0.006 0.000 0.897 82 D CB 0.598 41.401 40.800 0.006 0.000 1.420 82 D HN -0.919 7.428 8.370 0.031 0.042 0.494 83 Q N -1.549 118.244 119.800 -0.012 0.000 2.224 83 Q HA -0.295 nan 4.340 nan 0.000 0.203 83 Q C 2.173 178.174 176.000 0.002 0.000 0.970 83 Q CA 3.126 58.917 55.803 -0.018 0.000 0.865 83 Q CB 0.171 28.895 28.738 -0.023 0.000 0.922 83 Q HN 0.224 8.487 8.270 -0.011 0.000 0.445 84 Q N 0.117 119.921 119.800 0.008 0.000 2.123 84 Q HA -0.271 nan 4.340 nan 0.000 0.199 84 Q C 2.218 178.232 176.000 0.024 0.000 0.966 84 Q CA 3.085 58.896 55.803 0.013 0.000 0.845 84 Q CB -0.378 28.366 28.738 0.009 0.000 0.907 84 Q HN 0.180 8.519 8.270 0.005 -0.066 0.439 85 E N -0.597 119.621 120.200 0.029 0.000 2.158 85 E HA -0.243 nan 4.350 nan 0.000 0.191 85 E C 2.159 178.803 176.600 0.074 0.000 0.982 85 E CA 2.258 58.682 56.400 0.039 0.000 0.823 85 E CB -0.028 29.694 29.700 0.038 0.000 0.766 85 E HN -0.226 8.430 8.360 0.025 -0.282 0.468 86 A N -0.858 122.020 122.820 0.097 0.000 1.972 86 A HA -0.188 nan 4.320 nan 0.000 0.219 86 A C 1.703 179.406 177.584 0.198 0.000 1.169 86 A CA 2.939 55.097 52.037 0.201 0.000 0.635 86 A CB -0.911 18.100 19.000 0.017 0.000 0.810 86 A HN 0.192 8.296 8.150 0.057 0.081 0.446 87 A N -1.882 120.997 122.820 0.098 0.000 1.968 87 A HA -0.179 nan 4.320 nan 0.000 0.217 87 A C 1.894 179.519 177.584 0.068 0.000 1.169 87 A CA 2.929 55.016 52.037 0.084 0.000 0.638 87 A CB -0.753 18.273 19.000 0.044 0.000 0.812 87 A HN -0.365 7.807 8.150 0.064 0.017 0.446 88 L N -2.063 119.188 121.223 0.045 0.000 2.179 88 L HA -0.250 nan 4.340 nan 0.000 0.208 88 L C 2.103 178.970 176.870 -0.005 0.000 1.096 88 L CA 2.569 57.418 54.840 0.016 0.000 0.779 88 L CB -0.203 41.859 42.059 0.005 0.000 0.922 88 L HN -0.755 7.406 8.230 0.048 0.098 0.443 89 V N 0.503 120.410 119.914 -0.011 0.000 2.427 89 V HA -0.507 nan 4.120 nan 0.000 0.248 89 V C 1.900 177.919 176.094 -0.125 0.000 1.051 89 V CA 4.623 66.831 62.300 -0.153 0.000 1.048 89 V CB -1.058 30.612 31.823 -0.255 0.000 0.666 89 V HN 0.306 8.421 8.190 0.042 0.100 0.456 90 D N -0.167 120.274 120.400 0.068 0.000 2.149 90 D HA -0.191 nan 4.640 nan 0.000 0.201 90 D C 2.085 178.436 176.300 0.085 0.000 0.972 90 D CA 3.498 57.585 54.000 0.145 0.000 0.835 90 D CB -0.216 40.712 40.800 0.213 0.000 0.966 90 D HN -0.351 7.999 8.370 0.128 0.097 0.476 91 M N 0.502 120.134 119.600 0.052 0.000 2.229 91 M HA -0.276 nan 4.480 nan 0.000 0.264 91 M C 2.074 178.398 176.300 0.040 0.000 1.063 91 M CA 3.747 59.069 55.300 0.036 0.000 1.114 91 M CB 0.096 32.704 32.600 0.014 0.000 1.387 91 M HN -0.333 7.901 8.290 0.048 0.085 0.420 92 V N -0.130 119.804 119.914 0.033 0.000 2.379 92 V HA -0.481 nan 4.120 nan 0.000 0.245 92 V C 1.608 177.771 176.094 0.116 0.000 1.044 92 V CA 4.543 66.899 62.300 0.095 0.000 1.036 92 V CB -1.010 30.831 31.823 0.030 0.000 0.664 92 V HN -0.188 7.989 8.190 0.002 0.014 0.453 93 N N -0.884 117.840 118.700 0.041 0.000 2.223 93 N HA -0.347 nan 4.740 nan 0.000 0.185 93 N C 1.742 177.319 175.510 0.112 0.000 1.016 93 N CA 3.735 56.832 53.050 0.078 0.000 0.863 93 N CB 0.127 38.711 38.487 0.161 0.000 0.983 93 N HN -0.121 8.254 8.380 -0.007 0.000 0.429 94 D N -0.808 119.656 120.400 0.107 0.000 2.224 94 D HA -0.064 nan 4.640 nan 0.000 0.205 94 D C 2.183 178.546 176.300 0.106 0.000 0.965 94 D CA 3.056 57.113 54.000 0.095 0.000 0.852 94 D CB -0.528 40.317 40.800 0.075 0.000 0.947 94 D HN 0.205 8.633 8.370 0.097 0.000 0.494 95 G N 0.189 109.071 108.800 0.138 0.000 2.403 95 G HA2 -0.203 nan 3.960 nan 0.000 0.216 95 G HA3 -0.203 nan 3.960 nan 0.000 0.216 95 G C 1.399 176.489 174.900 0.317 0.000 1.154 95 G CA 1.740 46.952 45.100 0.187 0.000 0.784 95 G HN -0.780 7.482 8.290 0.135 0.110 0.538 96 V N 2.951 123.026 119.914 0.268 0.000 2.343 96 V HA -0.434 nan 4.120 nan 0.000 0.247 96 V C 1.796 177.947 176.094 0.095 0.000 1.051 96 V CA 3.768 66.122 62.300 0.089 0.000 1.036 96 V CB -0.526 31.270 31.823 -0.045 0.000 0.654 96 V HN 0.215 8.551 8.190 0.243 0.000 0.451 97 E N -1.102 119.158 120.200 0.101 0.000 2.150 97 E HA -0.348 nan 4.350 nan 0.000 0.193 97 E C 1.944 178.609 176.600 0.109 0.000 0.985 97 E CA 2.991 59.447 56.400 0.093 0.000 0.814 97 E CB -0.555 29.191 29.700 0.078 0.000 0.752 97 E HN 0.134 8.558 8.360 0.106 0.000 0.466 98 D N -0.610 119.859 120.400 0.114 0.000 2.144 98 D HA -0.204 nan 4.640 nan 0.000 0.200 98 D C 2.473 178.857 176.300 0.141 0.000 0.978 98 D CA 3.178 57.244 54.000 0.110 0.000 0.833 98 D CB -0.074 40.779 40.800 0.088 0.000 0.961 98 D HN -0.392 7.957 8.370 0.119 0.092 0.470 99 L N -0.813 120.507 121.223 0.162 0.000 2.270 99 L HA -0.071 nan 4.340 nan 0.000 0.210 99 L C 1.166 178.201 176.870 0.275 0.000 1.104 99 L CA 1.606 56.563 54.840 0.195 0.000 0.804 99 L CB 0.030 42.182 42.059 0.155 0.000 0.937 99 L HN -0.651 7.677 8.230 0.164 0.000 0.450 100 R N 0.029 120.660 120.500 0.218 0.000 2.115 100 R HA -0.321 nan 4.340 nan 0.000 0.230 100 R C 2.002 178.474 176.300 0.287 0.000 1.111 100 R CA 3.647 59.894 56.100 0.244 0.000 0.976 100 R CB -0.313 30.076 30.300 0.148 0.000 0.870 100 R HN 0.063 8.333 8.270 0.165 0.099 0.445 101 C N -2.155 117.277 119.300 0.220 0.000 2.446 101 C HA -0.145 nan 4.460 nan 0.000 0.279 101 C C 2.082 177.204 174.990 0.219 0.000 1.366 101 C CA 3.092 62.225 59.018 0.192 0.000 1.763 101 C CB -1.502 26.319 27.740 0.134 0.000 1.929 101 C HN -0.130 8.104 8.230 0.186 0.108 0.509 102 K N -0.262 120.302 120.400 0.273 0.000 2.167 102 K HA -0.237 nan 4.320 nan 0.000 0.203 102 K C 1.966 178.797 176.600 0.385 0.000 1.052 102 K CA 2.984 59.466 56.287 0.325 0.000 0.956 102 K CB -0.234 32.486 32.500 0.366 0.000 0.735 102 K HN -0.715 7.575 8.250 0.275 0.124 0.451 103 Y N 1.548 122.022 120.300 0.290 0.000 2.200 103 Y HA -0.353 nan 4.550 nan 0.000 0.290 103 Y C 1.422 177.331 175.900 0.016 0.000 1.137 103 Y CA 3.605 61.768 58.100 0.105 0.000 1.163 103 Y CB 0.232 38.796 38.460 0.174 0.000 0.988 103 Y HN -0.212 8.312 8.280 0.545 0.082 0.518 104 I N -1.844 118.834 120.570 0.179 0.000 2.394 104 I HA -0.571 nan 4.170 nan 0.000 0.251 104 I C 1.825 178.027 176.117 0.141 0.000 1.136 104 I CA 3.939 65.343 61.300 0.174 0.000 1.425 104 I CB -0.278 37.900 38.000 0.298 0.000 1.079 104 I HN 0.262 8.689 8.210 0.363 0.000 0.425 105 S N 0.221 115.978 115.700 0.095 0.000 2.436 105 S HA -0.173 nan 4.470 nan 0.000 0.228 105 S C 2.164 176.765 174.600 0.003 0.000 1.014 105 S CA 3.435 61.683 58.200 0.081 0.000 0.950 105 S CB -0.099 63.158 63.200 0.095 0.000 0.784 105 S HN -0.558 7.717 8.310 0.124 0.109 0.504 106 L N 2.650 123.800 121.223 -0.121 0.000 2.109 106 L HA -0.136 nan 4.340 nan 0.000 0.207 106 L C 1.695 178.444 176.870 -0.201 0.000 1.086 106 L CA 3.052 57.757 54.840 -0.224 0.000 0.760 106 L CB 0.018 41.739 42.059 -0.564 0.000 0.910 106 L HN -0.482 7.541 8.230 -0.141 0.122 0.437 107 I N -1.444 118.916 120.570 -0.350 0.000 2.286 107 I HA -0.374 nan 4.170 nan 0.000 0.245 107 I C 2.187 178.063 176.117 -0.401 0.000 1.104 107 I CA 2.704 63.736 61.300 -0.446 0.000 1.397 107 I CB -0.552 36.943 38.000 -0.841 0.000 1.072 107 I HN -0.054 7.893 8.210 -0.440 0.000 0.417 108 Y N -3.756 116.470 120.300 -0.122 0.000 2.478 108 Y HA -0.070 nan 4.550 nan 0.000 0.261 108 Y C 1.361 177.233 175.900 -0.047 0.000 1.127 108 Y CA 1.793 59.843 58.100 -0.083 0.000 1.288 108 Y CB 0.827 39.244 38.460 -0.072 0.000 1.084 108 Y HN -0.086 8.196 8.280 0.003 0.000 0.530 109 T N -7.493 107.114 114.554 0.088 0.000 3.130 109 T HA 0.138 nan 4.350 nan 0.000 0.288 109 T C 0.214 174.936 174.700 0.037 0.000 0.936 109 T CA 0.050 62.187 62.100 0.061 0.000 0.897 109 T CB 0.935 69.839 68.868 0.060 0.000 1.178 109 T HN -0.279 7.993 8.240 0.054 0.000 0.543 110 N N 0.177 118.892 118.700 0.026 0.000 2.194 110 N HA 0.142 nan 4.740 nan 0.000 0.233 110 N C -0.995 174.511 175.510 -0.006 0.000 1.392 110 N CA 0.010 53.068 53.050 0.012 0.000 0.790 110 N CB 0.263 38.753 38.487 0.005 0.000 1.291 110 N HN -0.622 7.770 8.380 0.020 0.000 0.518 111 Y N 1.769 122.001 120.300 -0.113 0.000 2.139 111 Y HA -0.594 nan 4.550 nan 0.000 0.282 111 Y C 0.608 176.455 175.900 -0.089 0.000 1.179 111 Y CA 5.071 63.087 58.100 -0.140 0.000 1.161 111 Y CB 0.195 38.551 38.460 -0.172 0.000 0.970 111 Y HN -0.520 7.829 8.280 0.116 0.000 0.511 112 E N -3.539 116.690 120.200 0.048 0.000 2.230 112 E HA -0.201 nan 4.350 nan 0.000 0.192 112 E C 0.361 176.927 176.600 -0.057 0.000 0.987 112 E CA 1.917 58.317 56.400 -0.001 0.000 0.841 112 E CB -0.884 28.854 29.700 0.063 0.000 0.783 112 E HN 0.249 8.676 8.360 0.112 0.000 0.481 113 A N -2.442 120.352 122.820 -0.044 0.000 2.169 113 A HA 0.339 nan 4.320 nan 0.000 0.210 113 A C 0.961 178.519 177.584 -0.043 0.000 1.168 113 A CA 0.702 52.719 52.037 -0.033 0.000 0.813 113 A CB 0.739 19.733 19.000 -0.010 0.000 0.861 113 A HN -0.658 7.475 8.150 -0.030 0.000 0.481 114 G N -2.917 105.840 108.800 -0.072 0.000 3.596 114 G HA2 0.257 nan 3.960 nan 0.000 0.274 114 G HA3 0.257 nan 3.960 nan 0.000 0.274 114 G C -0.159 174.705 174.900 -0.061 0.000 1.007 114 G CA -0.113 44.962 45.100 -0.042 0.000 0.825 114 G HN 0.017 8.244 8.290 -0.104 0.000 0.508 115 K N 0.756 121.046 120.400 -0.185 0.000 2.288 115 K HA -0.186 nan 4.320 nan 0.000 0.201 115 K C 0.025 176.600 176.600 -0.043 0.000 1.048 115 K CA 2.783 58.940 56.287 -0.217 0.000 0.956 115 K CB -0.035 32.151 32.500 -0.524 0.000 0.746 115 K HN -0.715 7.397 8.250 -0.230 0.000 0.461 116 D N -2.439 117.942 120.400 -0.032 0.000 2.162 116 D HA -0.114 nan 4.640 nan 0.000 0.203 116 D C 1.688 178.012 176.300 0.040 0.000 0.967 116 D CA 3.341 57.346 54.000 0.007 0.000 0.840 116 D CB -0.517 40.279 40.800 -0.006 0.000 0.972 116 D HN 0.125 8.432 8.370 -0.057 0.029 0.482 117 D N -0.549 119.878 120.400 0.045 0.000 2.234 117 D HA -0.170 nan 4.640 nan 0.000 0.205 117 D C 1.746 178.093 176.300 0.078 0.000 0.962 117 D CA 2.954 56.984 54.000 0.050 0.000 0.855 117 D CB -0.066 40.760 40.800 0.043 0.000 0.951 117 D HN -0.053 8.335 8.370 0.031 0.000 0.500 118 Y N 0.842 121.139 120.300 -0.005 0.000 2.314 118 Y HA -0.326 nan 4.550 nan 0.000 0.293 118 Y C 1.536 177.465 175.900 0.050 0.000 1.129 118 Y CA 3.527 61.642 58.100 0.024 0.000 1.201 118 Y CB 0.366 38.834 38.460 0.013 0.000 0.999 118 Y HN -0.455 7.845 8.280 0.198 0.099 0.541 119 V N -2.621 117.419 119.914 0.210 0.000 2.951 119 V HA -0.289 nan 4.120 nan 0.000 0.255 119 V C 1.625 177.756 176.094 0.062 0.000 1.088 119 V CA 2.428 64.824 62.300 0.159 0.000 1.109 119 V CB -0.994 30.923 31.823 0.157 0.000 0.724 119 V HN -0.477 7.731 8.190 0.203 0.105 0.471 120 K N -1.112 119.309 120.400 0.035 0.000 2.228 120 K HA -0.076 nan 4.320 nan 0.000 0.202 120 K C 0.756 177.351 176.600 -0.008 0.000 1.051 120 K CA 2.474 58.771 56.287 0.017 0.000 0.960 120 K CB 0.123 32.632 32.500 0.015 0.000 0.743 120 K HN -0.307 7.836 8.250 0.047 0.135 0.458 121 A N -2.265 120.524 122.820 -0.052 0.000 2.267 121 A HA 0.204 nan 4.320 nan 0.000 0.213 121 A C 1.175 178.686 177.584 -0.121 0.000 1.192 121 A CA 1.233 53.219 52.037 -0.086 0.000 0.851 121 A CB 0.157 19.086 19.000 -0.119 0.000 0.881 121 A HN -0.538 7.445 8.150 -0.061 0.130 0.494 122 L N -0.035 121.111 121.223 -0.128 0.000 2.042 122 L HA -0.154 nan 4.340 nan 0.000 0.210 122 L C -1.569 175.284 176.870 -0.028 0.000 1.076 122 L CA 3.789 58.558 54.840 -0.119 0.000 0.749 122 L CB -2.372 39.669 42.059 -0.030 0.000 0.893 122 L HN -0.778 7.226 8.230 -0.095 0.169 0.432 123 P HA -0.195 nan 4.420 nan 0.000 0.216 123 P C 1.804 179.186 177.300 0.135 0.000 1.153 123 P CA 3.446 66.685 63.100 0.233 0.000 0.858 123 P CB -0.982 30.849 31.700 0.218 0.000 0.789 124 G N -3.580 105.244 108.800 0.041 0.000 2.432 124 G HA2 -0.237 nan 3.960 nan 0.000 0.219 124 G HA3 -0.237 nan 3.960 nan 0.000 0.219 124 G C 0.972 175.831 174.900 -0.068 0.000 1.135 124 G CA 1.682 46.779 45.100 -0.005 0.000 0.767 124 G HN -0.310 7.990 8.290 0.025 0.005 0.550 125 Q N -0.934 118.809 119.800 -0.095 0.000 2.311 125 Q HA -0.028 nan 4.340 nan 0.000 0.203 125 Q C 1.638 177.569 176.000 -0.115 0.000 0.954 125 Q CA 1.163 56.900 55.803 -0.111 0.000 0.885 125 Q CB 0.286 28.949 28.738 -0.125 0.000 0.963 125 Q HN -0.509 7.584 8.270 -0.091 0.123 0.471 126 L N -2.613 118.493 121.223 -0.196 0.000 2.513 126 L HA 0.099 nan 4.340 nan 0.000 0.222 126 L C 1.227 177.822 176.870 -0.458 0.000 1.096 126 L CA 0.689 55.355 54.840 -0.291 0.000 0.857 126 L CB 0.140 41.859 42.059 -0.568 0.000 1.026 126 L HN -0.327 7.655 8.230 -0.188 0.135 0.469 127 K N 0.703 120.878 120.400 -0.375 0.000 2.152 127 K HA -0.235 nan 4.320 nan 0.000 0.206 127 K C -1.321 175.151 176.600 -0.213 0.000 1.048 127 K CA 5.423 61.589 56.287 -0.201 0.000 0.933 127 K CB -1.675 30.840 32.500 0.025 0.000 0.721 127 K HN -0.465 7.636 8.250 -0.249 0.000 0.447 128 P HA -0.178 nan 4.420 nan 0.000 0.218 128 P C 1.399 178.407 177.300 -0.487 0.000 1.149 128 P CA 2.998 65.831 63.100 -0.446 0.000 0.817 128 P CB -0.219 31.090 31.700 -0.652 0.000 0.785 129 F N -4.200 115.630 119.950 -0.201 0.000 2.367 129 F HA -0.173 nan 4.527 nan 0.000 0.298 129 F C 2.163 177.830 175.800 -0.221 0.000 1.094 129 F CA 2.828 60.697 58.000 -0.219 0.000 1.409 129 F CB -0.540 38.311 39.000 -0.248 0.000 1.064 129 F HN -0.600 7.401 8.300 -0.476 0.014 0.528 130 E N 0.135 120.294 120.200 -0.068 0.000 2.107 130 E HA -0.237 nan 4.350 nan 0.000 0.191 130 E C 2.134 178.718 176.600 -0.027 0.000 0.982 130 E CA 3.153 59.537 56.400 -0.027 0.000 0.809 130 E CB -0.436 29.310 29.700 0.077 0.000 0.756 130 E HN -0.515 7.654 8.360 -0.131 0.112 0.459 131 T N 2.472 116.991 114.554 -0.057 0.000 2.904 131 T HA -0.150 nan 4.350 nan 0.000 0.267 131 T C 2.703 177.361 174.700 -0.070 0.000 1.059 131 T CA 4.744 66.809 62.100 -0.057 0.000 1.137 131 T CB -0.503 68.317 68.868 -0.080 0.000 0.879 131 T HN -0.136 7.963 8.240 -0.091 0.086 0.467 132 L N 0.980 122.148 121.223 -0.092 0.000 2.156 132 L HA -0.279 nan 4.340 nan 0.000 0.208 132 L C 1.229 178.055 176.870 -0.074 0.000 1.095 132 L CA 3.077 57.868 54.840 -0.080 0.000 0.770 132 L CB -0.246 41.766 42.059 -0.077 0.000 0.914 132 L HN -0.299 7.772 8.230 -0.114 0.091 0.439 133 L N -2.822 118.346 121.223 -0.092 0.000 2.109 133 L HA -0.298 nan 4.340 nan 0.000 0.207 133 L C 2.687 179.521 176.870 -0.059 0.000 1.086 133 L CA 2.889 57.666 54.840 -0.105 0.000 0.760 133 L CB -0.197 41.772 42.059 -0.150 0.000 0.910 133 L HN -0.416 7.664 8.230 -0.092 0.095 0.437 134 S N -0.691 114.984 115.700 -0.042 0.000 2.474 134 S HA -0.279 nan 4.470 nan 0.000 0.235 134 S C 1.676 176.260 174.600 -0.027 0.000 0.997 134 S CA 3.334 61.518 58.200 -0.026 0.000 0.949 134 S CB -0.355 62.836 63.200 -0.014 0.000 0.766 134 S HN 0.074 8.358 8.310 -0.043 0.000 0.517 135 Q N -1.137 118.643 119.800 -0.033 0.000 2.356 135 Q HA 0.013 nan 4.340 nan 0.000 0.205 135 Q C -0.275 175.711 176.000 -0.024 0.000 0.901 135 Q CA 0.386 56.173 55.803 -0.028 0.000 0.938 135 Q CB 0.566 29.285 28.738 -0.031 0.000 1.081 135 Q HN -0.757 7.331 8.270 -0.041 0.157 0.517 136 N N 0.192 118.876 118.700 -0.027 0.000 2.707 136 N HA 0.124 nan 4.740 nan 0.000 0.235 136 N C -1.407 174.092 175.510 -0.019 0.000 1.028 136 N CA -1.135 51.904 53.050 -0.018 0.000 0.906 136 N CB 0.096 38.574 38.487 -0.015 0.000 1.131 136 N HN -0.473 7.714 8.380 -0.035 0.171 0.509 137 Q N 2.853 122.645 119.800 -0.014 0.000 2.475 137 Q HA -0.432 nan 4.340 nan 0.000 0.280 137 Q C 0.182 176.168 176.000 -0.023 0.000 1.234 137 Q CA 0.744 56.537 55.803 -0.016 0.000 0.873 137 Q CB -1.987 26.742 28.738 -0.016 0.000 1.256 137 Q HN 0.756 9.019 8.270 -0.011 0.000 0.475 138 G N -4.889 103.898 108.800 -0.021 0.000 2.179 138 G HA2 -0.425 nan 3.960 nan 0.000 0.257 138 G HA3 -0.425 nan 3.960 nan 0.000 0.257 138 G C 0.161 175.046 174.900 -0.025 0.000 1.010 138 G CA 0.061 45.148 45.100 -0.021 0.000 0.736 138 G HN 0.181 8.441 8.290 -0.020 0.018 0.513 139 G N -2.541 106.239 108.800 -0.034 0.000 2.160 139 G HA2 -0.487 nan 3.960 nan 0.000 0.251 139 G HA3 -0.487 nan 3.960 nan 0.000 0.251 139 G C -0.094 174.783 174.900 -0.038 0.000 1.008 139 G CA 0.075 45.150 45.100 -0.041 0.000 0.724 139 G HN -0.062 8.053 8.290 -0.035 0.154 0.514 140 K N -1.486 118.880 120.400 -0.055 0.000 2.393 140 K HA -0.008 nan 4.320 nan 0.000 0.193 140 K C 0.262 176.764 176.600 -0.163 0.000 1.026 140 K CA 0.868 57.107 56.287 -0.080 0.000 1.064 140 K CB 0.413 32.876 32.500 -0.062 0.000 0.833 140 K HN -0.358 7.836 8.250 -0.050 0.027 0.521 141 T N -3.120 111.314 114.554 -0.201 0.000 1.594 141 T HA 0.377 nan 4.350 nan 0.000 0.179 141 T C -0.898 173.445 174.700 -0.595 0.000 0.686 141 T CA -1.291 60.537 62.100 -0.453 0.000 1.183 141 T CB 1.387 70.128 68.868 -0.212 0.000 3.378 141 T HN -0.506 7.612 8.240 -0.124 0.048 0.412 142 F N -1.064 118.923 119.950 0.061 0.000 2.535 142 F HA 0.433 nan 4.527 nan 0.000 0.367 142 F C 0.364 176.189 175.800 0.041 0.000 1.096 142 F CA -0.370 57.694 58.000 0.107 0.000 1.088 142 F CB 2.036 41.048 39.000 0.020 0.000 1.387 142 F HN -0.716 7.612 8.300 0.046 0.000 0.494 143 I N -0.202 120.502 120.570 0.224 0.000 2.493 143 I HA -0.185 nan 4.170 nan 0.000 0.254 143 I C -0.987 175.134 176.117 0.006 0.000 1.160 143 I CA 0.865 62.156 61.300 -0.016 0.000 1.445 143 I CB 0.787 38.745 38.000 -0.071 0.000 1.086 143 I HN -0.059 8.682 8.210 0.366 -0.312 0.433 144 V N -1.881 118.062 119.914 0.048 0.000 2.733 144 V HA 0.153 nan 4.120 nan 0.000 0.306 144 V C -0.322 175.810 176.094 0.063 0.000 1.084 144 V CA -1.086 61.228 62.300 0.023 0.000 0.905 144 V CB 2.522 34.331 31.823 -0.023 0.000 1.010 144 V HN -0.630 7.602 8.190 0.096 0.015 0.424 145 G N 5.208 114.042 108.800 0.057 0.000 2.641 145 G HA2 -0.346 nan 3.960 nan 0.000 0.254 145 G HA3 -0.346 nan 3.960 nan 0.000 0.254 145 G C -1.093 173.893 174.900 0.142 0.000 1.315 145 G CA 0.739 45.883 45.100 0.073 0.000 0.907 145 G HN 0.277 8.589 8.290 0.037 0.000 0.572 146 D N -1.301 119.189 120.400 0.151 0.000 2.501 146 D HA 0.090 nan 4.640 nan 0.000 0.224 146 D C -0.616 175.885 176.300 0.335 0.000 1.202 146 D CA -0.670 53.474 54.000 0.239 0.000 0.829 146 D CB 0.021 40.899 40.800 0.130 0.000 1.023 146 D HN 0.356 8.787 8.370 0.101 0.000 0.499 147 Q N -3.133 116.761 119.800 0.156 0.000 2.413 147 Q HA 0.137 nan 4.340 nan 0.000 0.276 147 Q C -1.741 173.867 176.000 -0.654 0.000 1.099 147 Q CA -2.005 53.713 55.803 -0.142 0.000 0.814 147 Q CB 2.944 31.632 28.738 -0.085 0.000 1.379 147 Q HN -0.855 7.429 8.270 0.115 0.055 0.436 148 I N 0.749 120.613 120.570 -1.177 0.000 2.779 148 I HA 0.086 nan 4.170 nan 0.000 0.285 148 I C -0.618 175.195 176.117 -0.507 0.000 1.134 148 I CA -0.424 60.131 61.300 -1.242 0.000 1.398 148 I CB 0.978 38.319 38.000 -1.098 0.000 1.404 148 I HN 0.042 7.702 8.210 -0.917 0.000 0.587 149 S N 4.608 120.065 115.700 -0.404 0.000 2.704 149 S HA 0.510 nan 4.470 nan 0.000 0.296 149 S C 1.142 175.619 174.600 -0.204 0.000 1.138 149 S CA -1.590 56.446 58.200 -0.274 0.000 0.875 149 S CB 3.074 66.061 63.200 -0.355 0.000 1.151 149 S HN 0.316 8.641 8.310 -0.461 -0.292 0.500 150 F N -1.659 118.225 119.950 -0.110 0.000 2.365 150 F HA -0.103 nan 4.527 nan 0.000 0.300 150 F C 0.171 175.949 175.800 -0.036 0.000 1.090 150 F CA 2.114 60.098 58.000 -0.026 0.000 1.408 150 F CB -1.026 37.857 39.000 -0.196 0.000 1.060 150 F HN 0.272 8.449 8.300 -0.205 0.000 0.534 151 A N -0.511 121.890 122.820 -0.699 0.000 2.066 151 A HA -0.258 nan 4.320 nan 0.000 0.218 151 A C 1.609 179.091 177.584 -0.170 0.000 1.157 151 A CA 2.516 54.313 52.037 -0.400 0.000 0.670 151 A CB -0.950 17.743 19.000 -0.511 0.000 0.804 151 A HN -0.405 7.045 8.150 -1.112 0.034 0.453 152 D N -0.857 119.423 120.400 -0.201 0.000 2.144 152 D HA -0.190 nan 4.640 nan 0.000 0.200 152 D C 2.027 178.214 176.300 -0.188 0.000 0.978 152 D CA 3.916 57.832 54.000 -0.141 0.000 0.833 152 D CB 0.026 40.655 40.800 -0.284 0.000 0.961 152 D HN -0.237 7.812 8.370 -0.283 0.151 0.470 153 Y N -1.520 118.747 120.300 -0.054 0.000 2.314 153 Y HA -0.241 nan 4.550 nan 0.000 0.293 153 Y C 2.059 177.933 175.900 -0.043 0.000 1.129 153 Y CA 3.089 61.154 58.100 -0.059 0.000 1.201 153 Y CB -0.288 38.120 38.460 -0.087 0.000 0.999 153 Y HN -0.780 7.428 8.280 -0.120 0.000 0.541 154 N N 0.059 118.824 118.700 0.107 0.000 2.300 154 N HA -0.221 nan 4.740 nan 0.000 0.179 154 N C 1.959 177.457 175.510 -0.021 0.000 1.016 154 N CA 2.603 55.681 53.050 0.047 0.000 0.876 154 N CB 0.518 39.042 38.487 0.062 0.000 0.979 154 N HN -0.680 7.654 8.380 0.106 0.109 0.432 155 L N 0.568 121.757 121.223 -0.056 0.000 2.131 155 L HA -0.130 nan 4.340 nan 0.000 0.206 155 L C 1.272 178.113 176.870 -0.048 0.000 1.087 155 L CA 2.748 57.499 54.840 -0.149 0.000 0.767 155 L CB -0.236 41.713 42.059 -0.184 0.000 0.917 155 L HN 0.021 8.229 8.230 -0.037 0.000 0.441 156 L N -0.641 120.595 121.223 0.022 0.000 2.046 156 L HA -0.422 nan 4.340 nan 0.000 0.208 156 L C 1.396 178.280 176.870 0.023 0.000 1.077 156 L CA 3.379 58.228 54.840 0.014 0.000 0.747 156 L CB -0.678 41.348 42.059 -0.055 0.000 0.896 156 L HN 0.327 8.568 8.230 0.018 0.000 0.432 157 D N -0.977 119.444 120.400 0.035 0.000 2.144 157 D HA -0.289 nan 4.640 nan 0.000 0.199 157 D C 2.161 178.465 176.300 0.006 0.000 0.984 157 D CA 3.505 57.535 54.000 0.049 0.000 0.834 157 D CB 0.056 40.893 40.800 0.063 0.000 0.955 157 D HN -0.416 7.978 8.370 0.040 0.000 0.465 158 L N -0.480 120.728 121.223 -0.025 0.000 2.201 158 L HA -0.184 nan 4.340 nan 0.000 0.212 158 L C 1.442 178.357 176.870 0.076 0.000 1.105 158 L CA 2.957 57.787 54.840 -0.017 0.000 0.775 158 L CB -0.033 41.980 42.059 -0.077 0.000 0.913 158 L HN -0.594 7.526 8.230 -0.039 0.087 0.440 159 L N -1.206 120.025 121.223 0.013 0.000 2.131 159 L HA -0.354 nan 4.340 nan 0.000 0.206 159 L C 1.990 178.909 176.870 0.082 0.000 1.087 159 L CA 3.270 58.136 54.840 0.043 0.000 0.767 159 L CB -0.339 41.734 42.059 0.024 0.000 0.917 159 L HN -0.211 7.897 8.230 -0.019 0.111 0.441 160 L N -1.708 119.550 121.223 0.059 0.000 2.141 160 L HA -0.343 nan 4.340 nan 0.000 0.209 160 L C 2.287 179.184 176.870 0.045 0.000 1.094 160 L CA 3.259 58.139 54.840 0.067 0.000 0.763 160 L CB -0.170 41.942 42.059 0.088 0.000 0.908 160 L HN 0.031 8.289 8.230 0.046 0.000 0.437 161 I N -6.337 114.220 120.570 -0.022 0.000 3.059 161 I HA -0.294 nan 4.170 nan 0.000 0.270 161 I C 1.002 177.009 176.117 -0.184 0.000 1.238 161 I CA 2.749 63.965 61.300 -0.140 0.000 1.478 161 I CB -0.302 37.485 38.000 -0.355 0.000 1.097 161 I HN -0.112 8.086 8.210 -0.021 0.000 0.455 162 H N 0.860 119.912 119.070 -0.030 0.000 2.512 162 H HA -0.035 nan 4.556 nan 0.000 0.279 162 H C 2.087 177.475 175.328 0.100 0.000 0.999 162 H CA 4.416 60.507 56.048 0.071 0.000 1.283 162 H CB 0.146 29.952 29.762 0.073 0.000 1.421 162 H HN -0.538 7.662 8.280 0.104 0.143 0.554 163 E N -1.045 119.248 120.200 0.156 0.000 2.274 163 E HA -0.130 nan 4.350 nan 0.000 0.194 163 E C 1.697 178.358 176.600 0.101 0.000 0.996 163 E CA 2.270 58.746 56.400 0.127 0.000 0.840 163 E CB -0.133 29.628 29.700 0.102 0.000 0.772 163 E HN -0.456 7.964 8.360 0.134 0.021 0.491 164 V N -1.454 118.509 119.914 0.083 0.000 2.788 164 V HA -0.074 nan 4.120 nan 0.000 0.251 164 V C 1.615 177.764 176.094 0.091 0.000 1.068 164 V CA 2.367 64.710 62.300 0.072 0.000 1.090 164 V CB 0.002 31.856 31.823 0.052 0.000 0.710 164 V HN -0.614 7.493 8.190 0.069 0.124 0.467 165 L N -1.333 119.958 121.223 0.113 0.000 2.209 165 L HA 0.061 nan 4.340 nan 0.000 0.207 165 L C -0.981 175.976 176.870 0.145 0.000 1.094 165 L CA 1.647 56.573 54.840 0.144 0.000 0.790 165 L CB 1.983 44.145 42.059 0.172 0.000 0.932 165 L HN -0.820 7.340 8.230 0.102 0.131 0.447 166 A N -2.971 119.945 122.820 0.160 0.000 2.984 166 A HA 0.502 nan 4.320 nan 0.000 0.320 166 A C -3.144 174.518 177.584 0.129 0.000 1.142 166 A CA -2.585 49.541 52.037 0.149 0.000 0.772 166 A CB -0.255 18.860 19.000 0.192 0.000 1.195 166 A HN 0.212 8.462 8.150 0.166 0.000 0.459 167 P HA -0.249 nan 4.420 nan 0.000 0.263 167 P C -0.054 177.297 177.300 0.084 0.000 1.175 167 P CA 1.493 64.644 63.100 0.086 0.000 0.761 167 P CB -0.378 31.362 31.700 0.067 0.000 0.794 168 G N 2.289 111.139 108.800 0.084 0.000 2.162 168 G HA2 -0.452 nan 3.960 nan 0.000 0.260 168 G HA3 -0.452 nan 3.960 nan 0.000 0.260 168 G C 1.385 176.346 174.900 0.102 0.000 0.976 168 G CA 0.346 45.493 45.100 0.079 0.000 0.655 168 G HN 0.361 9.092 8.290 0.085 -0.390 0.533 169 C N -1.426 117.954 119.300 0.132 0.000 2.422 169 C HA -0.041 nan 4.460 nan 0.000 0.286 169 C C 1.089 176.222 174.990 0.237 0.000 1.412 169 C CA 1.204 60.325 59.018 0.172 0.000 1.786 169 C CB -1.055 26.799 27.740 0.190 0.000 1.835 169 C HN -0.028 8.265 8.230 0.132 0.016 0.533 170 L N -1.467 119.880 121.223 0.207 0.000 2.607 170 L HA 0.113 nan 4.340 nan 0.000 0.228 170 L C 0.879 177.867 176.870 0.197 0.000 1.123 170 L CA 0.229 55.233 54.840 0.274 0.000 0.890 170 L CB -0.632 41.541 42.059 0.191 0.000 1.103 170 L HN -0.291 8.231 8.230 0.158 -0.197 0.468 171 D N 2.136 122.598 120.400 0.103 0.000 2.218 171 D HA -0.253 nan 4.640 nan 0.000 0.204 171 D C 1.018 177.286 176.300 -0.055 0.000 0.976 171 D CA 3.191 57.209 54.000 0.029 0.000 0.853 171 D CB -0.555 40.252 40.800 0.011 0.000 0.939 171 D HN -0.052 8.202 8.370 0.108 0.180 0.481 172 A N -2.184 120.532 122.820 -0.173 0.000 2.208 172 A HA -0.052 nan 4.320 nan 0.000 0.209 172 A C 0.018 177.186 177.584 -0.693 0.000 1.161 172 A CA 0.709 52.468 52.037 -0.463 0.000 0.782 172 A CB 0.802 19.411 19.000 -0.651 0.000 0.816 172 A HN -0.090 7.978 8.150 -0.099 0.023 0.477 173 F N -1.461 118.496 119.950 0.012 0.000 2.443 173 F HA 0.434 nan 4.527 nan 0.000 0.369 173 F C -2.461 173.346 175.800 0.012 0.000 1.090 173 F CA -3.248 54.758 58.000 0.009 0.000 1.129 173 F CB 0.076 39.085 39.000 0.014 0.000 1.367 173 F HN -0.619 7.509 8.300 0.019 0.183 0.465 174 P HA -0.275 nan 4.420 nan 0.000 0.215 174 P C 0.798 178.149 177.300 0.084 0.000 1.157 174 P CA 3.119 66.260 63.100 0.068 0.000 0.874 174 P CB 0.120 31.839 31.700 0.031 0.000 0.790 175 L N -4.688 116.588 121.223 0.089 0.000 2.156 175 L HA -0.279 nan 4.340 nan 0.000 0.208 175 L C 2.263 179.180 176.870 0.079 0.000 1.095 175 L CA 2.526 57.403 54.840 0.062 0.000 0.770 175 L CB -0.396 41.678 42.059 0.025 0.000 0.914 175 L HN -0.307 8.361 8.230 0.100 -0.378 0.439 176 L N -1.054 120.230 121.223 0.103 0.000 2.131 176 L HA -0.399 nan 4.340 nan 0.000 0.206 176 L C 2.071 179.040 176.870 0.166 0.000 1.087 176 L CA 3.238 58.138 54.840 0.100 0.000 0.767 176 L CB -0.565 41.529 42.059 0.058 0.000 0.917 176 L HN -0.042 8.496 8.230 0.151 -0.217 0.441 177 S N 0.198 115.987 115.700 0.148 0.000 2.368 177 S HA -0.375 nan 4.470 nan 0.000 0.224 177 S C 1.908 176.566 174.600 0.097 0.000 1.029 177 S CA 3.875 62.146 58.200 0.119 0.000 0.988 177 S CB -0.177 63.084 63.200 0.102 0.000 0.838 177 S HN 0.011 8.417 8.310 0.160 0.000 0.462 178 A N 0.463 123.340 122.820 0.095 0.000 2.014 178 A HA -0.130 nan 4.320 nan 0.000 0.218 178 A C 1.232 178.869 177.584 0.087 0.000 1.163 178 A CA 2.530 54.608 52.037 0.068 0.000 0.652 178 A CB -0.640 18.390 19.000 0.050 0.000 0.808 178 A HN -0.330 7.879 8.150 0.099 0.000 0.449 179 Y N -0.449 119.834 120.300 -0.028 0.000 2.286 179 Y HA -0.342 nan 4.550 nan 0.000 0.293 179 Y C 1.424 177.300 175.900 -0.040 0.000 1.124 179 Y CA 3.850 61.919 58.100 -0.052 0.000 1.178 179 Y CB 0.519 38.949 38.460 -0.050 0.000 1.010 179 Y HN -0.383 7.923 8.280 0.239 0.117 0.536 180 V N -1.159 118.787 119.914 0.054 0.000 2.515 180 V HA -0.462 nan 4.120 nan 0.000 0.250 180 V C 2.019 178.065 176.094 -0.080 0.000 1.058 180 V CA 4.203 66.470 62.300 -0.056 0.000 1.064 180 V CB -1.297 30.552 31.823 0.043 0.000 0.675 180 V HN 0.059 8.359 8.190 0.182 0.000 0.461 181 G N -1.284 107.495 108.800 -0.035 0.000 2.404 181 G HA2 -0.301 nan 3.960 nan 0.000 0.215 181 G HA3 -0.301 nan 3.960 nan 0.000 0.215 181 G C 1.044 175.905 174.900 -0.066 0.000 1.174 181 G CA 1.866 46.946 45.100 -0.034 0.000 0.780 181 G HN -0.373 7.824 8.290 0.005 0.095 0.537 182 R N 1.226 121.670 120.500 -0.093 0.000 2.096 182 R HA -0.264 nan 4.340 nan 0.000 0.235 182 R C 2.982 179.201 176.300 -0.134 0.000 1.127 182 R CA 2.745 58.779 56.100 -0.111 0.000 0.968 182 R CB -0.096 30.118 30.300 -0.142 0.000 0.861 182 R HN -0.387 7.834 8.270 -0.081 0.000 0.440 183 L N -0.573 120.517 121.223 -0.222 0.000 2.240 183 L HA -0.113 nan 4.340 nan 0.000 0.211 183 L C 1.914 178.715 176.870 -0.115 0.000 1.106 183 L CA 2.410 57.127 54.840 -0.205 0.000 0.793 183 L CB -0.169 41.652 42.059 -0.396 0.000 0.927 183 L HN -0.117 7.935 8.230 -0.296 0.000 0.446 184 S N -0.349 115.288 115.700 -0.104 0.000 2.515 184 S HA -0.226 nan 4.470 nan 0.000 0.231 184 S C -0.149 174.431 174.600 -0.032 0.000 0.987 184 S CA 2.928 61.094 58.200 -0.057 0.000 0.936 184 S CB -0.127 63.045 63.200 -0.048 0.000 0.766 184 S HN -0.190 8.044 8.310 -0.127 0.000 0.528 185 A N -1.806 120.994 122.820 -0.034 0.000 2.308 185 A HA 0.149 nan 4.320 nan 0.000 0.217 185 A C -0.232 177.352 177.584 -0.001 0.000 1.216 185 A CA -0.430 51.597 52.037 -0.016 0.000 0.864 185 A CB 0.453 19.441 19.000 -0.020 0.000 0.902 185 A HN -0.841 7.094 8.150 -0.053 0.183 0.499 186 R N 0.855 121.358 120.500 0.006 0.000 2.522 186 R HA 0.006 nan 4.340 nan 0.000 0.284 186 R C -1.146 175.176 176.300 0.037 0.000 1.032 186 R CA -1.897 54.221 56.100 0.030 0.000 1.049 186 R CB -0.532 29.798 30.300 0.049 0.000 0.956 186 R HN -0.617 7.496 8.270 -0.007 0.154 0.422 187 P HA -0.324 nan 4.420 nan 0.000 0.214 187 P C 1.238 178.571 177.300 0.055 0.000 1.172 187 P CA 2.865 65.989 63.100 0.040 0.000 0.925 187 P CB -0.062 31.660 31.700 0.037 0.000 0.793 188 K N -3.040 117.399 120.400 0.064 0.000 2.211 188 K HA -0.186 nan 4.320 nan 0.000 0.203 188 K C 2.449 179.117 176.600 0.113 0.000 1.050 188 K CA 2.822 59.158 56.287 0.083 0.000 0.945 188 K CB -0.771 31.772 32.500 0.072 0.000 0.732 188 K HN 0.273 8.558 8.250 0.059 0.000 0.451 189 L N -0.303 120.979 121.223 0.099 0.000 2.209 189 L HA -0.129 nan 4.340 nan 0.000 0.207 189 L C 0.862 177.790 176.870 0.098 0.000 1.094 189 L CA 2.235 57.146 54.840 0.120 0.000 0.790 189 L CB -0.266 41.855 42.059 0.104 0.000 0.932 189 L HN -0.667 7.630 8.230 0.080 -0.018 0.447 190 K N 0.017 120.451 120.400 0.056 0.000 2.155 190 K HA -0.317 nan 4.320 nan 0.000 0.203 190 K C 2.109 178.721 176.600 0.020 0.000 1.052 190 K CA 3.255 59.554 56.287 0.020 0.000 0.948 190 K CB -0.037 32.472 32.500 0.015 0.000 0.728 190 K HN 0.316 8.508 8.250 0.056 0.092 0.448 191 A N -1.888 120.966 122.820 0.057 0.000 1.929 191 A HA -0.168 nan 4.320 nan 0.000 0.216 191 A C 2.431 180.054 177.584 0.064 0.000 1.176 191 A CA 2.667 54.737 52.037 0.055 0.000 0.628 191 A CB -0.733 18.312 19.000 0.076 0.000 0.816 191 A HN -0.400 7.793 8.150 0.072 0.000 0.444 192 F N 0.170 120.111 119.950 -0.015 0.000 2.259 192 F HA -0.219 nan 4.527 nan 0.000 0.298 192 F C 1.304 177.039 175.800 -0.109 0.000 1.088 192 F CA 2.778 60.772 58.000 -0.010 0.000 1.358 192 F CB 0.681 39.697 39.000 0.027 0.000 1.040 192 F HN -0.659 7.707 8.300 0.242 0.079 0.505 193 L N -1.976 119.071 121.223 -0.293 0.000 2.465 193 L HA -0.230 nan 4.340 nan 0.000 0.224 193 L C 0.580 177.285 176.870 -0.275 0.000 1.145 193 L CA 1.888 56.373 54.840 -0.592 0.000 0.834 193 L CB -0.374 41.444 42.059 -0.401 0.000 0.944 193 L HN 0.046 8.240 8.230 -0.061 0.000 0.451 194 A N -2.461 120.267 122.820 -0.153 0.000 2.267 194 A HA 0.110 nan 4.320 nan 0.000 0.213 194 A C -0.351 177.200 177.584 -0.054 0.000 1.192 194 A CA -0.253 51.749 52.037 -0.059 0.000 0.851 194 A CB 0.469 19.450 19.000 -0.031 0.000 0.881 194 A HN -0.414 7.491 8.150 -0.143 0.159 0.494 195 S N 0.266 115.894 115.700 -0.120 0.000 2.592 195 S HA 0.240 nan 4.470 nan 0.000 0.271 195 S C -1.286 173.277 174.600 -0.062 0.000 1.326 195 S CA -2.302 55.841 58.200 -0.095 0.000 1.024 195 S CB 0.506 63.626 63.200 -0.133 0.000 0.921 195 S HN -0.557 7.446 8.310 -0.224 0.173 0.527 196 P HA -0.145 nan 4.420 nan 0.000 0.217 196 P C 1.190 178.476 177.300 -0.023 0.000 1.150 196 P CA 2.480 65.567 63.100 -0.022 0.000 0.832 196 P CB -0.252 31.439 31.700 -0.014 0.000 0.787 197 E N -3.958 116.231 120.200 -0.020 0.000 2.333 197 E HA -0.302 nan 4.350 nan 0.000 0.198 197 E C 0.294 176.905 176.600 0.019 0.000 1.007 197 E CA 2.365 58.777 56.400 0.022 0.000 0.845 197 E CB -1.186 28.561 29.700 0.078 0.000 0.766 197 E HN 0.535 8.866 8.360 -0.028 0.013 0.507 198 Y N -1.258 118.906 120.300 -0.227 0.000 2.382 198 Y HA -0.009 nan 4.550 nan 0.000 0.292 198 Y C 1.162 176.991 175.900 -0.119 0.000 1.151 198 Y CA 2.509 60.462 58.100 -0.244 0.000 1.198 198 Y CB 2.362 40.444 38.460 -0.629 0.000 1.195 198 Y HN -0.674 7.407 8.280 -0.071 0.156 0.530 199 V N -0.226 119.675 119.914 -0.023 0.000 2.626 199 V HA -0.368 nan 4.120 nan 0.000 0.252 199 V C 1.934 177.971 176.094 -0.094 0.000 1.067 199 V CA 3.284 65.555 62.300 -0.048 0.000 1.081 199 V CB -1.027 30.817 31.823 0.034 0.000 0.686 199 V HN 0.283 8.510 8.190 0.063 0.000 0.468 200 N N -2.031 116.624 118.700 -0.075 0.000 2.322 200 N HA 0.002 nan 4.740 nan 0.000 0.194 200 N C -0.663 174.810 175.510 -0.062 0.000 1.126 200 N CA 0.637 53.653 53.050 -0.055 0.000 0.845 200 N CB 0.380 38.850 38.487 -0.029 0.000 0.976 200 N HN -0.097 8.113 8.380 -0.064 0.131 0.475 201 L N 1.776 122.939 121.223 -0.100 0.000 2.309 201 L HA 0.460 nan 4.340 nan 0.000 0.282 201 L C -1.991 174.820 176.870 -0.098 0.000 1.036 201 L CA -2.823 51.972 54.840 -0.075 0.000 0.806 201 L CB 0.706 42.731 42.059 -0.057 0.000 1.220 201 L HN -0.638 7.432 8.230 -0.158 0.065 0.429 202 P HA 0.053 nan 4.420 nan 0.000 0.272 202 P C 0.212 177.480 177.300 -0.053 0.000 1.230 202 P CA -0.752 62.309 63.100 -0.064 0.000 0.788 202 P CB 1.066 32.733 31.700 -0.054 0.000 0.949 203 I N -0.754 119.786 120.570 -0.051 0.000 2.353 203 I HA -0.350 nan 4.170 nan 0.000 0.248 203 I C -0.211 175.935 176.117 0.047 0.000 1.119 203 I CA 2.712 64.007 61.300 -0.009 0.000 1.417 203 I CB 0.282 38.287 38.000 0.009 0.000 1.078 203 I HN 0.317 8.490 8.210 -0.062 0.000 0.421 204 N N -4.304 114.395 118.700 -0.002 0.000 2.577 204 N HA 0.286 nan 4.740 nan 0.000 0.285 204 N C 0.669 176.174 175.510 -0.009 0.000 1.309 204 N CA -0.726 52.329 53.050 0.007 0.000 0.798 204 N CB 2.540 40.904 38.487 -0.204 0.000 1.463 204 N HN -0.732 7.619 8.380 -0.049 0.000 0.518 205 G N -0.984 107.867 108.800 0.085 0.000 2.712 205 G HA2 -0.098 nan 3.960 nan 0.000 0.212 205 G HA3 -0.098 nan 3.960 nan 0.000 0.212 205 G C -0.254 174.638 174.900 -0.013 0.000 1.142 205 G CA 1.254 46.364 45.100 0.017 0.000 0.789 205 G HN 0.581 9.052 8.290 0.302 0.000 0.535 206 N N -1.433 117.229 118.700 -0.064 0.000 2.203 206 N HA 0.030 nan 4.740 nan 0.000 0.207 206 N C 0.954 176.359 175.510 -0.175 0.000 1.130 206 N CA -1.859 51.123 53.050 -0.113 0.000 0.861 206 N CB -0.998 37.405 38.487 -0.141 0.000 1.005 206 N HN -0.523 7.725 8.380 -0.149 0.042 0.507 207 G N -0.352 108.343 108.800 -0.174 0.000 2.245 207 G HA2 -0.424 nan 3.960 nan 0.000 0.264 207 G HA3 -0.424 nan 3.960 nan 0.000 0.264 207 G C -0.180 174.569 174.900 -0.251 0.000 0.985 207 G CA 0.570 45.566 45.100 -0.174 0.000 0.625 207 G HN -0.502 7.630 8.290 -0.147 0.070 0.536 208 K N 1.401 121.575 120.400 -0.377 0.000 2.202 208 K HA 0.039 nan 4.320 nan 0.000 0.264 208 K C -1.542 174.793 176.600 -0.440 0.000 1.010 208 K CA 0.442 56.389 56.287 -0.567 0.000 0.940 208 K CB 0.801 32.772 32.500 -0.882 0.000 0.983 208 K HN -0.367 7.824 8.250 -0.384 -0.172 0.475 209 Q N 0.000 119.567 119.800 -0.388 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 209 Q CB 0.000 28.699 28.738 -0.066 0.000 1.108 209 Q HN 0.000 7.958 8.270 -0.519 0.000 0.481