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 1rbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 R N 0.908 121.426 120.500 0.031 0.000 2.229 2 R HA 0.571 4.911 4.340 0.000 0.000 0.328 2 R C -0.826 175.484 176.300 0.017 0.000 1.009 2 R CA -0.431 55.688 56.100 0.032 0.000 0.864 2 R CB 1.560 31.898 30.300 0.062 0.000 1.085 2 R HN 0.446 nan 8.270 nan 0.000 0.453 3 V N 2.203 122.103 119.914 -0.024 0.000 2.513 3 V HA 0.621 4.741 4.120 0.000 0.000 0.299 3 V C -0.055 175.968 176.094 -0.118 0.000 1.035 3 V CA -0.887 61.370 62.300 -0.071 0.000 0.889 3 V CB 1.764 33.530 31.823 -0.095 0.000 0.988 3 V HN 0.881 nan 8.190 nan 0.000 0.440 4 A N 4.055 126.774 122.820 -0.169 0.000 2.330 4 A HA 0.860 5.180 4.320 0.000 0.000 0.327 4 A C -0.865 176.582 177.584 -0.229 0.000 1.155 4 A CA -0.552 51.351 52.037 -0.224 0.000 0.803 4 A CB 1.546 20.378 19.000 -0.280 0.000 1.208 4 A HN 0.677 nan 8.150 nan 0.000 0.477 5 V N 3.814 123.600 119.914 -0.214 0.000 2.409 5 V HA 0.357 4.477 4.120 0.000 0.000 0.291 5 V C -0.285 175.694 176.094 -0.191 0.000 1.020 5 V CA -0.300 61.889 62.300 -0.185 0.000 0.848 5 V CB 1.185 32.918 31.823 -0.151 0.000 0.990 5 V HN 0.763 nan 8.190 nan 0.000 0.430 6 L N 6.666 127.747 121.223 -0.237 0.000 2.307 6 L HA 0.718 5.058 4.340 0.000 0.000 0.282 6 L C -0.206 176.646 176.870 -0.031 0.000 1.051 6 L CA -0.411 54.239 54.840 -0.317 0.000 0.804 6 L CB 1.378 42.880 42.059 -0.929 0.000 1.197 6 L HN 0.673 nan 8.230 nan 0.000 0.431 7 I N -1.184 119.476 120.570 0.150 0.000 3.174 7 I HA 0.566 4.736 4.170 0.000 0.000 0.313 7 I C -0.129 176.178 176.117 0.316 0.000 1.155 7 I CA -0.567 60.877 61.300 0.240 0.000 0.977 7 I CB 2.468 40.537 38.000 0.114 0.000 1.248 7 I HN 0.397 nan 8.210 nan 0.000 0.453 8 S N 0.740 116.553 115.700 0.188 0.000 2.817 8 S HA 0.558 5.028 4.470 0.000 0.000 0.262 8 S C 0.255 174.889 174.600 0.056 0.000 1.051 8 S CA 0.111 58.366 58.200 0.092 0.000 1.185 8 S CB 1.072 64.249 63.200 -0.038 0.000 1.152 8 S HN 1.073 nan 8.310 nan 0.000 0.653 9 G N 1.694 110.534 108.800 0.066 0.000 3.111 9 G HA2 0.291 4.251 3.960 0.000 0.000 0.158 9 G HA3 0.291 4.251 3.960 0.000 0.000 0.158 9 G C 0.815 175.743 174.900 0.047 0.000 1.161 9 G CA 0.440 45.568 45.100 0.047 0.000 1.025 9 G HN 0.164 nan 8.290 nan 0.000 0.619 10 T N -1.400 113.181 114.554 0.044 0.000 2.929 10 T HA 0.266 4.616 4.350 0.000 0.000 0.271 10 T C 1.907 176.634 174.700 0.046 0.000 1.085 10 T CA 1.384 63.509 62.100 0.041 0.000 1.125 10 T CB -0.556 68.337 68.868 0.041 0.000 0.874 10 T HN 2.342 nan 8.240 nan 0.000 0.494 11 G N 1.449 110.286 108.800 0.061 0.000 2.295 11 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 11 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 11 G C 0.944 175.884 174.900 0.067 0.000 1.055 11 G CA 0.922 46.060 45.100 0.063 0.000 0.922 11 G HN 1.112 nan 8.290 nan 0.000 0.503 12 S N -0.592 115.169 115.700 0.101 0.000 2.419 12 S HA -0.164 4.306 4.470 0.000 0.000 0.235 12 S C 1.848 176.557 174.600 0.182 0.000 1.019 12 S CA 1.397 59.684 58.200 0.145 0.000 0.982 12 S CB -0.152 63.168 63.200 0.200 0.000 0.789 12 S HN 0.563 nan 8.310 nan 0.000 0.490 13 N N 1.239 120.059 118.700 0.201 0.000 2.457 13 N HA 0.201 4.942 4.740 0.000 0.000 0.180 13 N C 1.551 177.075 175.510 0.024 0.000 1.050 13 N CA 0.442 53.620 53.050 0.213 0.000 0.906 13 N CB -0.286 38.413 38.487 0.354 0.000 0.968 13 N HN 0.424 nan 8.380 nan 0.000 0.445 14 L N 1.218 122.434 121.223 -0.012 0.000 1.989 14 L HA -0.243 4.097 4.340 0.000 0.000 0.211 14 L C 2.736 179.547 176.870 -0.099 0.000 1.071 14 L CA 1.434 56.234 54.840 -0.066 0.000 0.749 14 L CB -0.466 41.566 42.059 -0.046 0.000 0.890 14 L HN 0.209 nan 8.230 nan 0.000 0.431 15 Q N -0.111 119.621 119.800 -0.113 0.000 2.077 15 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 15 Q C 2.193 178.105 176.000 -0.146 0.000 0.989 15 Q CA 2.206 57.932 55.803 -0.128 0.000 0.853 15 Q CB -0.143 28.509 28.738 -0.143 0.000 0.907 15 Q HN 0.515 nan 8.270 nan 0.000 0.418 16 A N 0.479 123.177 122.820 -0.204 0.000 1.930 16 A HA -0.122 4.198 4.320 0.000 0.000 0.217 16 A C 2.064 179.586 177.584 -0.103 0.000 1.175 16 A CA 1.200 53.149 52.037 -0.147 0.000 0.627 16 A CB -0.626 18.293 19.000 -0.135 0.000 0.815 16 A HN 0.468 nan 8.150 nan 0.000 0.443 17 L N -0.641 120.503 121.223 -0.131 0.000 2.027 17 L HA -0.164 4.176 4.340 0.000 0.000 0.206 17 L C 2.508 179.298 176.870 -0.133 0.000 1.074 17 L CA 1.243 55.978 54.840 -0.175 0.000 0.745 17 L CB -0.515 41.380 42.059 -0.274 0.000 0.898 17 L HN 0.378 nan 8.230 nan 0.000 0.433 18 I N -0.311 120.190 120.570 -0.115 0.000 2.142 18 I HA -0.350 3.820 4.170 0.000 0.000 0.240 18 I C 2.466 178.541 176.117 -0.071 0.000 1.078 18 I CA 1.664 62.911 61.300 -0.089 0.000 1.343 18 I CB -0.531 37.423 38.000 -0.077 0.000 1.046 18 I HN 0.402 nan 8.210 nan 0.000 0.405 19 D N 0.446 120.805 120.400 -0.068 0.000 2.116 19 D HA -0.254 4.386 4.640 0.000 0.000 0.193 19 D C 2.246 178.519 176.300 -0.045 0.000 0.998 19 D CA 2.036 56.005 54.000 -0.051 0.000 0.836 19 D CB 0.105 40.875 40.800 -0.049 0.000 0.951 19 D HN 0.257 nan 8.370 nan 0.000 0.449 20 S N -0.470 115.199 115.700 -0.052 0.000 2.359 20 S HA -0.191 4.279 4.470 0.000 0.000 0.224 20 S C 2.083 176.657 174.600 -0.044 0.000 1.035 20 S CA 2.801 60.975 58.200 -0.043 0.000 1.018 20 S CB -0.774 62.395 63.200 -0.050 0.000 0.876 20 S HN 0.533 nan 8.310 nan 0.000 0.448 21 T N -1.127 113.392 114.554 -0.058 0.000 3.051 21 T HA 0.091 4.441 4.350 0.000 0.000 0.269 21 T C 1.458 176.136 174.700 -0.036 0.000 1.127 21 T CA 0.653 62.722 62.100 -0.051 0.000 1.107 21 T CB -0.344 68.487 68.868 -0.063 0.000 0.898 21 T HN 0.432 nan 8.240 nan 0.000 0.517 22 R N 0.282 120.762 120.500 -0.033 0.000 2.472 22 R HA 0.271 4.611 4.340 0.000 0.000 0.279 22 R C 0.065 176.354 176.300 -0.018 0.000 0.953 22 R CA -0.262 55.824 56.100 -0.024 0.000 1.088 22 R CB 0.477 30.762 30.300 -0.025 0.000 1.197 22 R HN 0.374 nan 8.270 nan 0.000 0.536 23 E N 1.347 121.536 120.200 -0.018 0.000 2.318 23 E HA 0.209 4.560 4.350 0.000 0.000 0.265 23 E C -2.323 174.272 176.600 -0.008 0.000 1.069 23 E CA -2.208 54.185 56.400 -0.012 0.000 0.893 23 E CB 0.489 30.183 29.700 -0.010 0.000 1.076 23 E HN -0.120 nan 8.360 nan 0.000 0.414 24 P HA 0.088 nan 4.420 nan 0.000 0.268 24 P C -0.631 176.668 177.300 -0.001 0.000 1.205 24 P CA 0.399 63.498 63.100 -0.002 0.000 0.771 24 P CB 0.214 31.914 31.700 0.000 0.000 0.858 25 N N -1.608 117.092 118.700 -0.001 0.000 2.901 25 N HA -0.164 4.576 4.740 0.000 0.000 0.248 25 N C -0.206 175.303 175.510 -0.002 0.000 1.044 25 N CA 0.438 53.488 53.050 0.001 0.000 0.847 25 N CB -1.482 37.008 38.487 0.005 0.000 1.127 25 N HN 0.457 nan 8.380 nan 0.000 0.562 26 S N -0.539 115.157 115.700 -0.007 0.000 2.562 26 S HA 0.353 4.823 4.470 0.000 0.000 0.281 26 S C 1.025 175.618 174.600 -0.012 0.000 1.333 26 S CA -0.048 58.144 58.200 -0.013 0.000 1.052 26 S CB 0.958 64.146 63.200 -0.020 0.000 0.884 26 S HN 0.243 nan 8.310 nan 0.000 0.506 27 S N 2.743 118.435 115.700 -0.015 0.000 2.572 27 S HA 0.531 5.002 4.470 0.000 0.000 0.228 27 S C 0.117 174.708 174.600 -0.015 0.000 0.963 27 S CA -0.037 58.156 58.200 -0.012 0.000 0.939 27 S CB 0.190 63.384 63.200 -0.010 0.000 0.804 27 S HN 0.913 nan 8.310 nan 0.000 0.480 28 A N 1.908 124.714 122.820 -0.023 0.000 2.556 28 A HA 0.792 5.113 4.320 0.000 0.000 0.294 28 A C -1.192 176.372 177.584 -0.033 0.000 1.091 28 A CA -0.900 51.120 52.037 -0.029 0.000 0.704 28 A CB 1.389 20.361 19.000 -0.046 0.000 1.300 28 A HN 0.282 nan 8.150 nan 0.000 0.406 29 Q N 0.740 120.521 119.800 -0.032 0.000 2.345 29 Q HA 0.688 5.028 4.340 0.000 0.000 0.275 29 Q C -1.805 174.169 176.000 -0.042 0.000 1.063 29 Q CA -0.625 55.159 55.803 -0.032 0.000 0.819 29 Q CB 1.564 30.294 28.738 -0.013 0.000 1.356 29 Q HN 0.593 nan 8.270 nan 0.000 0.418 30 I N 3.079 123.615 120.570 -0.057 0.000 2.301 30 I HA 0.124 4.294 4.170 0.000 0.000 0.292 30 I C -0.064 176.018 176.117 -0.058 0.000 1.046 30 I CA -0.324 60.929 61.300 -0.077 0.000 1.282 30 I CB 0.853 38.793 38.000 -0.099 0.000 1.409 30 I HN 0.718 nan 8.210 nan 0.000 0.484 31 D N 5.846 126.212 120.400 -0.057 0.000 2.389 31 D HA 0.254 4.895 4.640 0.000 0.000 0.206 31 D C 0.039 176.243 176.300 -0.159 0.000 1.055 31 D CA 0.658 54.646 54.000 -0.019 0.000 0.856 31 D CB 1.252 42.109 40.800 0.095 0.000 0.957 31 D HN 0.343 nan 8.370 nan 0.000 0.509 32 I N 0.044 120.452 120.570 -0.270 0.000 2.785 32 I HA 0.157 4.327 4.170 0.000 0.000 0.293 32 I C -2.047 173.892 176.117 -0.295 0.000 1.446 32 I CA -0.666 60.370 61.300 -0.440 0.000 1.028 32 I CB 2.263 39.726 38.000 -0.895 0.000 1.349 32 I HN -0.384 nan 8.210 nan 0.000 0.438 33 V N 7.852 127.622 119.914 -0.240 0.000 2.444 33 V HA 0.561 4.681 4.120 0.000 0.000 0.294 33 V C -0.257 175.747 176.094 -0.150 0.000 1.022 33 V CA -0.396 61.804 62.300 -0.167 0.000 0.850 33 V CB 1.539 33.297 31.823 -0.108 0.000 0.992 33 V HN 0.489 nan 8.190 nan 0.000 0.426 34 I N 3.545 124.027 120.570 -0.146 0.000 2.404 34 I HA 0.553 4.724 4.170 0.000 0.000 0.293 34 I C 0.067 176.181 176.117 -0.005 0.000 0.992 34 I CA -0.163 61.077 61.300 -0.099 0.000 1.149 34 I CB 2.081 39.985 38.000 -0.161 0.000 1.315 34 I HN 0.602 nan 8.210 nan 0.000 0.446 35 S N 4.044 119.785 115.700 0.069 0.000 2.536 35 S HA 0.320 4.790 4.470 0.000 0.000 0.298 35 S C 0.568 175.308 174.600 0.234 0.000 1.083 35 S CA -0.829 57.465 58.200 0.157 0.000 0.995 35 S CB 1.116 64.380 63.200 0.107 0.000 1.058 35 S HN 0.756 nan 8.310 nan 0.000 0.488 36 N N 2.991 121.882 118.700 0.319 0.000 2.336 36 N HA 0.106 4.847 4.740 0.000 0.000 0.189 36 N C -0.477 175.166 175.510 0.222 0.000 1.113 36 N CA -0.027 53.231 53.050 0.347 0.000 0.858 36 N CB 0.159 38.850 38.487 0.340 0.000 0.970 36 N HN 0.430 nan 8.380 nan 0.000 0.471 37 K N 0.327 120.819 120.400 0.154 0.000 2.427 37 K HA 0.593 4.913 4.320 0.000 0.000 0.252 37 K C -1.004 175.641 176.600 0.076 0.000 0.931 37 K CA -0.756 55.590 56.287 0.099 0.000 0.793 37 K CB 2.696 35.240 32.500 0.074 0.000 1.211 37 K HN 0.080 nan 8.250 nan 0.000 0.426 38 A N 1.294 124.148 122.820 0.056 0.000 2.322 38 A HA 0.584 4.905 4.320 0.000 0.000 0.269 38 A C 0.647 178.251 177.584 0.033 0.000 1.094 38 A CA 0.561 52.624 52.037 0.044 0.000 0.807 38 A CB 0.150 19.171 19.000 0.034 0.000 1.047 38 A HN 1.119 nan 8.150 nan 0.000 0.487 39 A N -0.447 122.390 122.820 0.029 0.000 2.860 39 A HA -0.036 4.284 4.320 0.000 0.000 0.267 39 A C 0.574 178.172 177.584 0.023 0.000 1.421 39 A CA 0.923 52.973 52.037 0.022 0.000 0.831 39 A CB -2.850 16.160 19.000 0.017 0.000 1.041 39 A HN 2.353 nan 8.150 nan 0.000 0.623 40 V N -3.938 115.993 119.914 0.029 0.000 2.617 40 V HA 0.821 4.941 4.120 0.000 0.000 0.298 40 V C 1.512 177.621 176.094 0.025 0.000 1.048 40 V CA 0.060 62.377 62.300 0.029 0.000 0.964 40 V CB 1.033 32.879 31.823 0.039 0.000 1.004 40 V HN 1.645 nan 8.190 nan 0.000 0.466 41 A N 3.292 126.125 122.820 0.022 0.000 2.032 41 A HA -0.013 4.307 4.320 0.000 0.000 0.221 41 A C 2.131 179.725 177.584 0.017 0.000 1.165 41 A CA 2.093 54.141 52.037 0.018 0.000 0.645 41 A CB -1.223 17.787 19.000 0.017 0.000 0.807 41 A HN 1.509 nan 8.150 nan 0.000 0.453 42 G N -0.184 108.630 108.800 0.023 0.000 2.450 42 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 42 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 42 G C 1.498 176.404 174.900 0.009 0.000 1.130 42 G CA 1.022 46.134 45.100 0.020 0.000 0.760 42 G HN 0.473 nan 8.290 nan 0.000 0.557 43 L N 0.407 121.638 121.223 0.013 0.000 2.046 43 L HA -0.058 4.282 4.340 0.000 0.000 0.208 43 L C 2.529 179.399 176.870 0.000 0.000 1.077 43 L CA 1.236 56.080 54.840 0.006 0.000 0.747 43 L CB -0.329 41.739 42.059 0.015 0.000 0.896 43 L HN 0.096 nan 8.230 nan 0.000 0.432 44 D N 0.186 120.588 120.400 0.003 0.000 2.117 44 D HA -0.159 4.482 4.640 0.000 0.000 0.198 44 D C 2.172 178.469 176.300 -0.005 0.000 0.982 44 D CA 1.113 55.113 54.000 0.001 0.000 0.828 44 D CB -0.065 40.737 40.800 0.003 0.000 0.967 44 D HN 0.286 nan 8.370 nan 0.000 0.464 45 K N 0.844 121.240 120.400 -0.007 0.000 2.063 45 K HA -0.107 4.213 4.320 0.000 0.000 0.208 45 K C 2.182 178.770 176.600 -0.022 0.000 1.048 45 K CA 1.245 57.523 56.287 -0.014 0.000 0.928 45 K CB -0.102 32.389 32.500 -0.015 0.000 0.713 45 K HN 0.024 nan 8.250 nan 0.000 0.442 46 A N 1.820 124.625 122.820 -0.023 0.000 1.858 46 A HA -0.204 4.116 4.320 0.000 0.000 0.216 46 A C 2.014 179.583 177.584 -0.025 0.000 1.190 46 A CA 1.515 53.532 52.037 -0.033 0.000 0.617 46 A CB -0.362 18.613 19.000 -0.041 0.000 0.827 46 A HN 0.179 nan 8.150 nan 0.000 0.443 47 E N 0.065 120.255 120.200 -0.016 0.000 2.058 47 E HA -0.208 4.142 4.350 0.000 0.000 0.194 47 E C 2.145 178.740 176.600 -0.008 0.000 0.997 47 E CA 1.378 57.773 56.400 -0.009 0.000 0.801 47 E CB -0.427 29.272 29.700 -0.002 0.000 0.746 47 E HN 0.634 nan 8.360 nan 0.000 0.450 48 R N 0.391 120.886 120.500 -0.009 0.000 2.152 48 R HA -0.026 4.314 4.340 0.000 0.000 0.232 48 R C 2.027 178.319 176.300 -0.013 0.000 1.117 48 R CA 1.057 57.151 56.100 -0.009 0.000 0.981 48 R CB -0.181 30.113 30.300 -0.010 0.000 0.870 48 R HN 0.066 nan 8.270 nan 0.000 0.451 49 A N 0.180 122.989 122.820 -0.018 0.000 2.251 49 A HA 0.238 4.558 4.320 0.000 0.000 0.209 49 A C 1.271 178.844 177.584 -0.018 0.000 1.187 49 A CA 0.596 52.620 52.037 -0.022 0.000 0.823 49 A CB -0.008 18.973 19.000 -0.033 0.000 0.846 49 A HN 0.403 nan 8.150 nan 0.000 0.486 50 G N -0.620 108.173 108.800 -0.012 0.000 2.182 50 G HA2 -0.204 3.757 3.960 0.000 0.000 0.248 50 G HA3 -0.204 3.757 3.960 0.000 0.000 0.248 50 G C -0.110 174.788 174.900 -0.004 0.000 1.042 50 G CA 0.346 45.444 45.100 -0.005 0.000 0.775 50 G HN 0.486 nan 8.290 nan 0.000 0.501 51 I N 0.537 121.098 120.570 -0.014 0.000 2.433 51 I HA 0.334 4.504 4.170 0.000 0.000 0.292 51 I C -2.072 174.029 176.117 -0.028 0.000 1.001 51 I CA -2.704 58.581 61.300 -0.024 0.000 1.119 51 I CB 2.171 40.141 38.000 -0.050 0.000 1.289 51 I HN -0.149 nan 8.210 nan 0.000 0.438 52 P HA 0.093 nan 4.420 nan 0.000 0.267 52 P C -0.590 176.652 177.300 -0.096 0.000 1.200 52 P CA -0.017 63.073 63.100 -0.017 0.000 0.772 52 P CB 0.543 32.280 31.700 0.062 0.000 0.855 53 T N 0.198 114.716 114.554 -0.061 0.000 2.901 53 T HA 0.775 5.125 4.350 0.000 0.000 0.293 53 T C -0.685 173.987 174.700 -0.047 0.000 1.084 53 T CA -1.017 61.039 62.100 -0.074 0.000 1.008 53 T CB 1.661 70.508 68.868 -0.034 0.000 1.170 53 T HN 0.158 nan 8.240 nan 0.000 0.509 54 R N 0.500 120.973 120.500 -0.045 0.000 2.626 54 R HA 0.591 4.932 4.340 0.000 0.000 0.274 54 R C -1.768 174.548 176.300 0.027 0.000 1.031 54 R CA -0.711 55.388 56.100 -0.002 0.000 0.898 54 R CB 2.394 32.684 30.300 -0.016 0.000 1.222 54 R HN 0.624 nan 8.270 nan 0.000 0.455 55 V N 4.580 124.530 119.914 0.061 0.000 2.334 55 V HA 0.494 4.614 4.120 0.000 0.000 0.281 55 V C 0.175 176.351 176.094 0.137 0.000 1.016 55 V CA -0.531 61.825 62.300 0.094 0.000 0.832 55 V CB 1.532 33.404 31.823 0.081 0.000 0.999 55 V HN 0.541 nan 8.190 nan 0.000 0.439 56 I N 4.595 125.282 120.570 0.195 0.000 2.428 56 I HA 0.308 4.478 4.170 0.000 0.000 0.279 56 I C 0.241 176.599 176.117 0.401 0.000 1.040 56 I CA -0.424 61.050 61.300 0.289 0.000 1.171 56 I CB 1.135 39.273 38.000 0.230 0.000 1.312 56 I HN 0.490 nan 8.210 nan 0.000 0.470 57 N N 6.049 124.934 118.700 0.308 0.000 2.416 57 N HA -0.080 4.660 4.740 0.000 0.000 0.271 57 N C 1.520 177.141 175.510 0.184 0.000 1.245 57 N CA 0.249 53.406 53.050 0.178 0.000 0.940 57 N CB 0.504 39.031 38.487 0.066 0.000 1.175 57 N HN 0.531 nan 8.380 nan 0.000 0.483 58 H N 3.398 122.391 119.070 -0.129 0.000 2.456 58 H HA -0.052 4.504 4.556 0.000 0.000 0.296 58 H C 0.401 175.650 175.328 -0.132 0.000 1.079 58 H CA 1.054 56.751 56.048 -0.585 0.000 1.322 58 H CB 0.235 29.175 29.762 -1.371 0.000 1.388 58 H HN 0.465 nan 8.280 nan 0.000 0.538 59 K N 0.704 120.659 120.400 -0.742 0.000 2.504 59 K HA 0.081 4.401 4.320 0.000 0.000 0.195 59 K C 1.593 178.097 176.600 -0.160 0.000 1.036 59 K CA 0.281 56.307 56.287 -0.436 0.000 0.984 59 K CB 0.244 32.484 32.500 -0.433 0.000 0.788 59 K HN 0.340 nan 8.250 nan 0.000 0.488 60 L N 0.341 121.523 121.223 -0.069 0.000 2.628 60 L HA 0.126 4.466 4.340 0.000 0.000 0.229 60 L C -0.249 176.388 176.870 -0.389 0.000 1.137 60 L CA -0.136 54.587 54.840 -0.195 0.000 0.909 60 L CB 0.007 41.919 42.059 -0.245 0.000 1.137 60 L HN 0.027 nan 8.230 nan 0.000 0.470 61 Y N -0.883 119.423 120.300 0.009 0.000 2.509 61 Y HA 0.230 4.780 4.550 0.000 0.000 0.341 61 Y C 1.178 177.103 175.900 0.041 0.000 1.038 61 Y CA -1.012 57.127 58.100 0.064 0.000 1.089 61 Y CB 1.492 40.050 38.460 0.163 0.000 1.241 61 Y HN -0.221 nan 8.280 nan 0.000 0.468 62 K N 1.112 121.613 120.400 0.170 0.000 2.009 62 K HA -0.193 4.127 4.320 0.000 0.000 0.210 62 K C -0.324 176.349 176.600 0.122 0.000 1.049 62 K CA 2.084 58.436 56.287 0.109 0.000 0.929 62 K CB 0.024 32.583 32.500 0.098 0.000 0.714 62 K HN 0.969 nan 8.250 nan 0.000 0.440 63 N N -2.887 115.914 118.700 0.168 0.000 3.316 63 N HA 0.163 4.903 4.740 0.000 0.000 0.300 63 N C -0.005 175.615 175.510 0.182 0.000 1.567 63 N CA -0.870 52.264 53.050 0.140 0.000 0.821 63 N CB 0.486 39.038 38.487 0.108 0.000 1.748 63 N HN -0.191 nan 8.380 nan 0.000 0.603 64 R N -0.570 120.019 120.500 0.148 0.000 2.090 64 R HA 0.079 4.419 4.340 0.000 0.000 0.228 64 R C 1.364 177.759 176.300 0.158 0.000 1.110 64 R CA 1.012 57.220 56.100 0.179 0.000 0.973 64 R CB -0.709 29.669 30.300 0.130 0.000 0.869 64 R HN 0.298 nan 8.270 nan 0.000 0.440 65 V N 2.095 122.084 119.914 0.125 0.000 2.407 65 V HA -0.216 3.904 4.120 0.000 0.000 0.248 65 V C 2.296 178.446 176.094 0.095 0.000 1.055 65 V CA 1.759 64.123 62.300 0.106 0.000 1.049 65 V CB -0.426 31.459 31.823 0.103 0.000 0.662 65 V HN 0.304 nan 8.190 nan 0.000 0.455 66 E N -0.248 120.036 120.200 0.141 0.000 2.031 66 E HA -0.251 4.099 4.350 0.000 0.000 0.193 66 E C 2.122 178.730 176.600 0.013 0.000 0.994 66 E CA 1.649 58.160 56.400 0.185 0.000 0.800 66 E CB -0.485 29.420 29.700 0.342 0.000 0.752 66 E HN 0.629 nan 8.360 nan 0.000 0.447 67 F N 2.961 122.761 119.950 -0.250 0.000 2.134 67 F HA -0.177 4.350 4.527 0.000 0.000 0.299 67 F C 1.574 177.119 175.800 -0.424 0.000 1.097 67 F CA 1.706 59.291 58.000 -0.692 0.000 1.264 67 F CB -0.218 38.582 39.000 -0.333 0.000 1.001 67 F HN -0.148 nan 8.300 nan 0.000 0.479 68 D N -0.229 119.897 120.400 -0.457 0.000 2.144 68 D HA -0.136 4.504 4.640 0.000 0.000 0.199 68 D C 2.482 178.619 176.300 -0.271 0.000 0.984 68 D CA 1.522 55.178 54.000 -0.573 0.000 0.834 68 D CB -0.434 40.194 40.800 -0.287 0.000 0.955 68 D HN 0.275 nan 8.370 nan 0.000 0.465 69 S N 0.135 115.774 115.700 -0.101 0.000 2.383 69 S HA -0.089 4.381 4.470 0.000 0.000 0.227 69 S C 2.066 176.652 174.600 -0.023 0.000 1.026 69 S CA 0.937 59.153 58.200 0.027 0.000 0.981 69 S CB -0.155 63.084 63.200 0.065 0.000 0.818 69 S HN 0.366 nan 8.310 nan 0.000 0.472 70 A N 1.221 123.949 122.820 -0.152 0.000 1.972 70 A HA 0.007 4.327 4.320 0.000 0.000 0.219 70 A C 2.018 179.515 177.584 -0.144 0.000 1.169 70 A CA 0.978 52.949 52.037 -0.110 0.000 0.635 70 A CB -0.569 18.325 19.000 -0.177 0.000 0.810 70 A HN 0.488 nan 8.150 nan 0.000 0.446 71 I N -0.714 119.670 120.570 -0.311 0.000 2.233 71 I HA -0.187 3.983 4.170 0.000 0.000 0.243 71 I C 2.223 178.341 176.117 0.002 0.000 1.093 71 I CA 1.642 62.784 61.300 -0.262 0.000 1.380 71 I CB -0.341 37.329 38.000 -0.550 0.000 1.067 71 I HN 0.288 nan 8.210 nan 0.000 0.413 72 D N 0.946 121.455 120.400 0.182 0.000 2.182 72 D HA -0.218 4.422 4.640 0.000 0.000 0.201 72 D C 2.021 178.443 176.300 0.202 0.000 0.986 72 D CA 1.113 55.317 54.000 0.339 0.000 0.847 72 D CB 0.035 41.071 40.800 0.394 0.000 0.942 72 D HN 0.107 nan 8.370 nan 0.000 0.467 73 L N -0.364 120.935 121.223 0.127 0.000 2.017 73 L HA -0.107 4.233 4.340 0.000 0.000 0.208 73 L C 2.346 179.294 176.870 0.131 0.000 1.073 73 L CA 1.216 56.123 54.840 0.112 0.000 0.745 73 L CB -0.449 41.663 42.059 0.089 0.000 0.894 73 L HN -0.021 nan 8.230 nan 0.000 0.432 74 V N -0.454 119.531 119.914 0.119 0.000 2.407 74 V HA -0.294 3.826 4.120 0.000 0.000 0.248 74 V C 2.485 178.714 176.094 0.225 0.000 1.055 74 V CA 1.789 64.194 62.300 0.174 0.000 1.049 74 V CB -0.518 31.354 31.823 0.083 0.000 0.662 74 V HN 0.406 nan 8.190 nan 0.000 0.455 75 L N -0.466 120.840 121.223 0.138 0.000 2.042 75 L HA -0.162 4.178 4.340 0.000 0.000 0.210 75 L C 2.753 179.774 176.870 0.251 0.000 1.076 75 L CA 1.442 56.370 54.840 0.146 0.000 0.749 75 L CB -0.665 41.453 42.059 0.099 0.000 0.893 75 L HN 0.353 nan 8.230 nan 0.000 0.432 76 E N 0.294 120.631 120.200 0.229 0.000 2.072 76 E HA -0.212 4.139 4.350 0.000 0.000 0.191 76 E C 2.024 178.705 176.600 0.134 0.000 0.985 76 E CA 0.991 57.494 56.400 0.172 0.000 0.801 76 E CB -0.134 29.640 29.700 0.122 0.000 0.750 76 E HN 0.529 nan 8.360 nan 0.000 0.452 77 E N -0.363 119.924 120.200 0.144 0.000 2.130 77 E HA -0.172 4.178 4.350 0.000 0.000 0.196 77 E C 1.074 177.627 176.600 -0.078 0.000 0.998 77 E CA 0.984 57.410 56.400 0.043 0.000 0.806 77 E CB -0.135 29.619 29.700 0.089 0.000 0.738 77 E HN 0.169 nan 8.360 nan 0.000 0.459 78 F N 0.371 120.337 119.950 0.028 0.000 2.639 78 F HA 0.103 4.630 4.527 0.000 0.000 0.300 78 F C 0.480 176.298 175.800 0.031 0.000 1.109 78 F CA 0.172 58.184 58.000 0.019 0.000 1.335 78 F CB 0.111 39.113 39.000 0.003 0.000 1.014 78 F HN -0.193 nan 8.300 nan 0.000 0.537 79 S N 0.420 116.217 115.700 0.161 0.000 3.378 79 S HA -0.238 4.232 4.470 0.000 0.000 0.365 79 S C 0.019 174.715 174.600 0.161 0.000 0.951 79 S CA -0.257 58.020 58.200 0.127 0.000 1.274 79 S CB -2.425 60.814 63.200 0.064 0.000 0.915 79 S HN 0.164 nan 8.310 nan 0.000 0.513 80 I N 2.054 122.756 120.570 0.219 0.000 2.529 80 I HA 0.216 4.386 4.170 0.000 0.000 0.284 80 I C 1.387 177.685 176.117 0.302 0.000 1.082 80 I CA -0.184 61.236 61.300 0.199 0.000 1.406 80 I CB 0.673 38.732 38.000 0.098 0.000 1.405 80 I HN 0.419 nan 8.210 nan 0.000 0.548 81 D N 5.425 125.951 120.400 0.210 0.000 2.324 81 D HA 0.251 4.891 4.640 0.000 0.000 0.212 81 D C 0.489 176.973 176.300 0.307 0.000 0.984 81 D CA 1.010 55.146 54.000 0.226 0.000 0.885 81 D CB 1.192 42.058 40.800 0.109 0.000 0.996 81 D HN 0.343 nan 8.370 nan 0.000 0.505 82 I N 0.952 121.625 120.570 0.172 0.000 2.619 82 I HA 0.216 4.387 4.170 0.000 0.000 0.292 82 I C -0.947 175.125 176.117 -0.075 0.000 1.100 82 I CA -0.885 60.478 61.300 0.105 0.000 1.043 82 I CB 3.315 41.349 38.000 0.057 0.000 1.239 82 I HN -0.389 nan 8.210 nan 0.000 0.420 83 V N 4.310 124.139 119.914 -0.142 0.000 2.459 83 V HA 0.393 4.513 4.120 0.000 0.000 0.295 83 V C -0.566 175.453 176.094 -0.125 0.000 1.029 83 V CA -0.506 61.635 62.300 -0.264 0.000 0.874 83 V CB 1.637 33.166 31.823 -0.491 0.000 0.985 83 V HN 0.782 nan 8.190 nan 0.000 0.438 84 C N 5.939 125.163 119.300 -0.127 0.000 2.351 84 C HA 0.590 5.050 4.460 0.000 0.000 0.326 84 C C 0.053 175.058 174.990 0.025 0.000 1.272 84 C CA -0.848 58.166 59.018 -0.005 0.000 1.650 84 C CB 0.690 28.335 27.740 -0.158 0.000 2.257 84 C HN 0.724 nan 8.230 nan 0.000 0.505 85 L N 3.636 124.949 121.223 0.150 0.000 2.255 85 L HA 0.557 4.897 4.340 0.000 0.000 0.289 85 L C 0.417 177.447 176.870 0.268 0.000 1.046 85 L CA 0.039 54.954 54.840 0.125 0.000 0.816 85 L CB 0.696 42.827 42.059 0.119 0.000 1.197 85 L HN 0.820 nan 8.230 nan 0.000 0.427 86 A N 2.610 125.581 122.820 0.252 0.000 2.664 86 A HA 0.603 4.923 4.320 0.000 0.000 0.338 86 A C 0.844 178.553 177.584 0.207 0.000 1.280 86 A CA 0.116 52.331 52.037 0.297 0.000 0.809 86 A CB 0.610 19.773 19.000 0.272 0.000 1.114 86 A HN 0.991 nan 8.150 nan 0.000 0.479 87 G N 0.546 109.451 108.800 0.174 0.000 2.143 87 G HA2 -0.244 3.717 3.960 0.000 0.000 0.248 87 G HA3 -0.244 3.717 3.960 0.000 0.000 0.248 87 G C -0.035 174.961 174.900 0.160 0.000 0.991 87 G CA 0.307 45.484 45.100 0.130 0.000 0.689 87 G HN 1.220 nan 8.290 nan 0.000 0.522 88 F N 1.256 121.225 119.950 0.032 0.000 2.467 88 F HA 0.612 5.139 4.527 0.000 0.000 0.362 88 F C 1.215 177.016 175.800 0.002 0.000 1.090 88 F CA -0.973 57.036 58.000 0.016 0.000 1.202 88 F CB 0.589 39.597 39.000 0.015 0.000 1.113 88 F HN 0.032 nan 8.300 nan 0.000 0.541 89 M N 5.836 125.118 119.600 -0.531 0.000 2.404 89 M HA 0.221 4.701 4.480 0.000 0.000 0.271 89 M C -0.276 175.685 176.300 -0.566 0.000 1.128 89 M CA 0.205 55.251 55.300 -0.423 0.000 0.982 89 M CB -0.468 31.966 32.600 -0.277 0.000 1.445 89 M HN 0.312 nan 8.290 nan 0.000 0.495 90 R N 0.867 120.800 120.500 -0.946 0.000 2.338 90 R HA 0.546 4.886 4.340 0.000 0.000 0.317 90 R C -0.359 175.811 176.300 -0.217 0.000 0.968 90 R CA -0.592 55.142 56.100 -0.610 0.000 0.849 90 R CB 1.336 31.246 30.300 -0.650 0.000 1.128 90 R HN 0.224 nan 8.270 nan 0.000 0.448 91 I N 4.406 124.915 120.570 -0.101 0.000 2.533 91 I HA 0.051 4.221 4.170 0.000 0.000 0.284 91 I C 0.569 176.733 176.117 0.079 0.000 1.109 91 I CA -0.009 61.303 61.300 0.019 0.000 1.412 91 I CB 0.438 38.443 38.000 0.008 0.000 1.396 91 I HN 0.231 nan 8.210 nan 0.000 0.543 92 L N 5.939 127.241 121.223 0.131 0.000 2.375 92 L HA 0.274 4.615 4.340 0.000 0.000 0.271 92 L C 0.753 177.700 176.870 0.129 0.000 1.107 92 L CA -0.431 54.478 54.840 0.114 0.000 0.806 92 L CB 1.153 43.283 42.059 0.119 0.000 1.146 92 L HN 0.681 nan 8.230 nan 0.000 0.447 93 S N 0.716 116.491 115.700 0.125 0.000 2.593 93 S HA 0.160 4.630 4.470 0.000 0.000 0.269 93 S C 1.241 175.946 174.600 0.176 0.000 1.334 93 S CA -0.259 58.024 58.200 0.138 0.000 1.015 93 S CB 1.359 64.637 63.200 0.129 0.000 0.912 93 S HN 0.796 nan 8.310 nan 0.000 0.541 94 G N 1.645 110.526 108.800 0.134 0.000 2.476 94 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 94 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 94 G C -1.029 173.953 174.900 0.136 0.000 1.164 94 G CA 0.850 46.024 45.100 0.124 0.000 0.768 94 G HN 0.670 nan 8.290 nan 0.000 0.560 95 P HA -0.094 nan 4.420 nan 0.000 0.215 95 P C 1.559 178.961 177.300 0.170 0.000 1.153 95 P CA 0.624 63.797 63.100 0.122 0.000 0.853 95 P CB -0.117 31.652 31.700 0.115 0.000 0.788 96 F N 0.068 120.076 119.950 0.097 0.000 2.113 96 F HA -0.173 4.354 4.527 0.000 0.000 0.297 96 F C 2.011 177.942 175.800 0.218 0.000 1.103 96 F CA 1.315 59.413 58.000 0.163 0.000 1.248 96 F CB -0.788 38.286 39.000 0.124 0.000 0.999 96 F HN -0.321 nan 8.300 nan 0.000 0.475 97 V N 0.527 120.676 119.914 0.392 0.000 2.343 97 V HA -0.336 3.785 4.120 0.000 0.000 0.247 97 V C 2.265 178.438 176.094 0.132 0.000 1.051 97 V CA 2.301 64.768 62.300 0.279 0.000 1.036 97 V CB -0.826 31.142 31.823 0.242 0.000 0.654 97 V HN 0.416 nan 8.190 nan 0.000 0.451 98 Q N -0.165 119.684 119.800 0.081 0.000 2.084 98 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 98 Q C 2.381 178.338 176.000 -0.073 0.000 0.978 98 Q CA 1.814 57.622 55.803 0.009 0.000 0.844 98 Q CB -0.283 28.459 28.738 0.007 0.000 0.898 98 Q HN 0.599 nan 8.270 nan 0.000 0.426 99 K N 0.172 120.496 120.400 -0.127 0.000 2.063 99 K HA -0.181 4.139 4.320 0.000 0.000 0.208 99 K C 0.961 177.257 176.600 -0.506 0.000 1.048 99 K CA 1.342 57.431 56.287 -0.330 0.000 0.928 99 K CB -0.049 32.203 32.500 -0.413 0.000 0.713 99 K HN 0.234 nan 8.250 nan 0.000 0.442 100 W N 1.750 122.885 121.300 -0.274 0.000 3.388 100 W HA 0.173 4.833 4.660 0.000 0.000 0.324 100 W C 0.017 176.472 176.519 -0.107 0.000 1.250 100 W CA -0.804 56.407 57.345 -0.225 0.000 1.809 100 W CB -0.407 28.858 29.460 -0.324 0.000 1.083 100 W HN 0.094 nan 8.180 nan 0.000 0.685 101 N N 0.779 119.488 118.700 0.015 0.000 2.294 101 N HA 0.154 4.894 4.740 0.000 0.000 0.263 101 N C 1.315 176.787 175.510 -0.063 0.000 1.281 101 N CA 2.190 55.236 53.050 -0.007 0.000 0.846 101 N CB 0.493 38.947 38.487 -0.055 0.000 1.061 101 N HN 0.286 nan 8.380 nan 0.000 0.478 102 G N 2.903 111.628 108.800 -0.124 0.000 2.179 102 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 102 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 102 G C 0.619 175.561 174.900 0.070 0.000 0.977 102 G CA 0.476 45.395 45.100 -0.302 0.000 0.641 102 G HN 0.609 nan 8.290 nan 0.000 0.533 103 K N -1.035 119.495 120.400 0.217 0.000 2.477 103 K HA 0.395 4.715 4.320 0.000 0.000 0.208 103 K C 0.422 177.210 176.600 0.314 0.000 1.117 103 K CA -0.003 56.463 56.287 0.299 0.000 1.039 103 K CB 0.849 33.545 32.500 0.326 0.000 0.937 103 K HN 0.538 nan 8.250 nan 0.000 0.570 104 M N 2.071 121.861 119.600 0.317 0.000 2.197 104 M HA 0.409 4.889 4.480 0.000 0.000 0.301 104 M C -1.611 174.788 176.300 0.165 0.000 0.987 104 M CA -0.659 54.755 55.300 0.189 0.000 0.921 104 M CB 1.104 33.805 32.600 0.168 0.000 1.569 104 M HN -0.117 nan 8.290 nan 0.000 0.431 105 L N 2.916 124.175 121.223 0.060 0.000 2.333 105 L HA 0.717 5.057 4.340 0.000 0.000 0.269 105 L C -0.805 176.027 176.870 -0.062 0.000 1.010 105 L CA -1.034 53.778 54.840 -0.047 0.000 0.818 105 L CB 1.855 43.911 42.059 -0.005 0.000 1.306 105 L HN 0.695 nan 8.230 nan 0.000 0.430 106 N N 0.914 119.401 118.700 -0.354 0.000 2.229 106 N HA 0.603 5.343 4.740 0.000 0.000 0.298 106 N C -1.602 173.538 175.510 -0.617 0.000 1.114 106 N CA -0.563 52.255 53.050 -0.386 0.000 0.776 106 N CB 2.298 40.555 38.487 -0.383 0.000 1.501 106 N HN 0.605 nan 8.380 nan 0.000 0.474 107 I N 1.763 121.945 120.570 -0.646 0.000 2.377 107 I HA 0.430 4.600 4.170 0.000 0.000 0.293 107 I C -1.238 174.782 176.117 -0.161 0.000 0.987 107 I CA -0.322 60.583 61.300 -0.658 0.000 1.185 107 I CB 0.818 38.243 38.000 -0.958 0.000 1.341 107 I HN 0.739 nan 8.210 nan 0.000 0.455 108 H N 7.972 126.972 119.070 -0.118 0.000 2.689 108 H HA 0.565 5.122 4.556 0.000 0.000 0.346 108 H C -2.504 172.791 175.328 -0.055 0.000 1.037 108 H CA -2.154 53.876 56.048 -0.032 0.000 1.234 108 H CB 2.236 32.033 29.762 0.058 0.000 1.572 108 H HN 0.378 nan 8.280 nan 0.000 0.524 109 P HA 0.061 nan 4.420 nan 0.000 0.249 109 P C -1.003 176.071 177.300 -0.376 0.000 1.686 109 P CA 0.247 63.079 63.100 -0.447 0.000 0.873 109 P CB -0.373 31.035 31.700 -0.486 0.000 1.828 110 S N -0.575 115.038 115.700 -0.145 0.000 2.615 110 S HA 0.411 4.881 4.470 0.000 0.000 0.269 110 S C -0.859 173.837 174.600 0.160 0.000 1.161 110 S CA -0.945 57.317 58.200 0.104 0.000 0.817 110 S CB 0.772 64.143 63.200 0.286 0.000 1.131 110 S HN -0.022 nan 8.310 nan 0.000 0.467 111 L N 2.307 123.610 121.223 0.134 0.000 2.375 111 L HA 0.354 4.695 4.340 0.000 0.000 0.276 111 L C -0.212 176.669 176.870 0.018 0.000 1.162 111 L CA -0.529 54.351 54.840 0.068 0.000 0.991 111 L CB -0.180 41.905 42.059 0.044 0.000 1.315 111 L HN 0.545 nan 8.230 nan 0.000 0.431 112 L N 4.991 126.227 121.223 0.023 0.000 2.529 112 L HA 0.013 4.353 4.340 0.000 0.000 0.287 112 L C -0.691 176.132 176.870 -0.079 0.000 1.241 112 L CA -0.918 53.880 54.840 -0.070 0.000 0.857 112 L CB 0.254 42.229 42.059 -0.140 0.000 1.113 112 L HN 0.410 nan 8.230 nan 0.000 0.504 113 P HA -0.012 nan 4.420 nan 0.000 0.242 113 P C 0.212 177.394 177.300 -0.197 0.000 1.197 113 P CA 0.194 63.206 63.100 -0.146 0.000 0.765 113 P CB 0.321 31.949 31.700 -0.120 0.000 0.936 114 S N 0.745 116.284 115.700 -0.268 0.000 2.576 114 S HA 0.242 4.712 4.470 0.000 0.000 0.276 114 S C -0.014 174.358 174.600 -0.379 0.000 1.339 114 S CA -0.125 57.738 58.200 -0.562 0.000 1.039 114 S CB -0.568 62.067 63.200 -0.942 0.000 0.902 114 S HN 0.123 nan 8.310 nan 0.000 0.516 115 F N -0.249 119.710 119.950 0.016 0.000 2.891 115 F HA -0.192 4.335 4.527 0.000 0.000 0.272 115 F C 0.558 176.414 175.800 0.092 0.000 1.004 115 F CA -0.086 57.941 58.000 0.045 0.000 0.938 115 F CB -2.078 36.950 39.000 0.048 0.000 0.939 115 F HN 0.462 nan 8.300 nan 0.000 0.833 116 K N 0.620 121.073 120.400 0.089 0.000 2.219 116 K HA 0.588 4.908 4.320 0.000 0.000 0.258 116 K C 0.960 177.604 176.600 0.074 0.000 1.008 116 K CA 0.177 56.423 56.287 -0.067 0.000 0.928 116 K CB 0.762 33.187 32.500 -0.125 0.000 0.983 116 K HN 0.731 nan 8.250 nan 0.000 0.484 117 G N -0.149 108.696 108.800 0.074 0.000 2.570 117 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 117 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 117 G C 0.374 175.375 174.900 0.169 0.000 1.257 117 G CA -0.205 44.956 45.100 0.103 0.000 0.846 117 G HN 0.556 nan 8.290 nan 0.000 0.627 118 S N -0.612 115.132 115.700 0.074 0.000 2.515 118 S HA -0.037 4.433 4.470 0.000 0.000 0.231 118 S C 1.215 175.803 174.600 -0.021 0.000 0.987 118 S CA 1.361 59.578 58.200 0.028 0.000 0.936 118 S CB -0.144 63.056 63.200 -0.000 0.000 0.766 118 S HN 1.621 nan 8.310 nan 0.000 0.528 119 N N 1.214 119.907 118.700 -0.012 0.000 2.671 119 N HA 0.458 5.199 4.740 0.000 0.000 0.303 119 N C 0.898 176.361 175.510 -0.078 0.000 1.351 119 N CA 0.209 53.234 53.050 -0.040 0.000 0.991 119 N CB 0.250 38.724 38.487 -0.021 0.000 1.307 119 N HN 0.286 nan 8.380 nan 0.000 0.512 120 A N 0.952 123.689 122.820 -0.138 0.000 1.892 120 A HA -0.238 4.082 4.320 0.000 0.000 0.218 120 A C 1.784 179.194 177.584 -0.291 0.000 1.188 120 A CA 1.310 53.241 52.037 -0.176 0.000 0.631 120 A CB -0.832 17.996 19.000 -0.286 0.000 0.822 120 A HN 0.491 nan 8.150 nan 0.000 0.447 121 H N -0.738 118.240 119.070 -0.154 0.000 2.353 121 H HA -0.139 4.418 4.556 0.000 0.000 0.300 121 H C 2.084 177.290 175.328 -0.202 0.000 1.090 121 H CA 1.686 57.629 56.048 -0.175 0.000 1.327 121 H CB -0.508 29.183 29.762 -0.119 0.000 1.383 121 H HN 0.819 nan 8.280 nan 0.000 0.508 122 E N 1.091 121.268 120.200 -0.039 0.000 2.085 122 E HA -0.204 4.146 4.350 0.000 0.000 0.194 122 E C 1.991 178.498 176.600 -0.156 0.000 0.994 122 E CA 1.112 57.468 56.400 -0.073 0.000 0.801 122 E CB 0.120 29.793 29.700 -0.045 0.000 0.743 122 E HN 0.542 nan 8.360 nan 0.000 0.453 123 Q N 0.001 119.661 119.800 -0.234 0.000 2.084 123 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 123 Q C 2.257 177.826 176.000 -0.719 0.000 0.978 123 Q CA 1.345 56.938 55.803 -0.349 0.000 0.844 123 Q CB -0.174 28.401 28.738 -0.272 0.000 0.898 123 Q HN 0.366 nan 8.270 nan 0.000 0.426 124 A N 1.101 123.328 122.820 -0.988 0.000 1.877 124 A HA -0.178 4.142 4.320 0.000 0.000 0.216 124 A C 2.103 179.476 177.584 -0.352 0.000 1.186 124 A CA 1.224 52.703 52.037 -0.930 0.000 0.620 124 A CB -0.784 17.908 19.000 -0.513 0.000 0.822 124 A HN 0.286 nan 8.150 nan 0.000 0.443 125 L N -0.907 120.183 121.223 -0.222 0.000 2.046 125 L HA -0.215 4.125 4.340 0.000 0.000 0.208 125 L C 2.684 179.499 176.870 -0.092 0.000 1.077 125 L CA 1.878 56.649 54.840 -0.115 0.000 0.747 125 L CB -0.512 41.498 42.059 -0.083 0.000 0.896 125 L HN 0.616 nan 8.230 nan 0.000 0.432 126 E N -0.272 119.862 120.200 -0.110 0.000 2.077 126 E HA -0.199 4.151 4.350 0.000 0.000 0.193 126 E C 1.914 178.496 176.600 -0.029 0.000 0.989 126 E CA 1.658 58.022 56.400 -0.060 0.000 0.800 126 E CB 0.128 29.795 29.700 -0.055 0.000 0.746 126 E HN 0.350 nan 8.360 nan 0.000 0.452 127 T N -0.923 113.611 114.554 -0.033 0.000 2.995 127 T HA 0.047 4.397 4.350 0.000 0.000 0.269 127 T C 1.139 175.874 174.700 0.058 0.000 1.091 127 T CA 0.967 63.104 62.100 0.062 0.000 1.128 127 T CB 0.006 69.007 68.868 0.222 0.000 0.891 127 T HN 0.492 nan 8.240 nan 0.000 0.492 128 G N 1.625 110.438 108.800 0.021 0.000 2.132 128 G HA2 -0.229 3.731 3.960 0.000 0.000 0.228 128 G HA3 -0.229 3.731 3.960 0.000 0.000 0.228 128 G C 0.304 175.233 174.900 0.049 0.000 1.000 128 G CA 0.044 45.160 45.100 0.026 0.000 0.693 128 G HN 0.880 nan 8.290 nan 0.000 0.515 129 V N -1.420 118.543 119.914 0.083 0.000 2.963 129 V HA 0.715 4.835 4.120 0.000 0.000 0.306 129 V C 1.424 177.555 176.094 0.061 0.000 1.077 129 V CA 1.229 63.591 62.300 0.104 0.000 1.124 129 V CB 1.208 33.151 31.823 0.200 0.000 0.987 129 V HN 1.039 nan 8.190 nan 0.000 0.487 130 T N -0.529 114.058 114.554 0.055 0.000 3.023 130 T HA 0.340 4.690 4.350 0.000 0.000 0.253 130 T C 0.272 174.997 174.700 0.041 0.000 1.038 130 T CA 0.146 62.267 62.100 0.036 0.000 0.962 130 T CB 0.128 69.011 68.868 0.026 0.000 1.018 130 T HN 0.645 nan 8.240 nan 0.000 0.521 131 V N 1.200 121.151 119.914 0.061 0.000 2.577 131 V HA 0.691 4.811 4.120 0.000 0.000 0.303 131 V C -0.101 176.053 176.094 0.100 0.000 1.042 131 V CA -0.551 61.787 62.300 0.063 0.000 0.872 131 V CB 1.674 33.527 31.823 0.049 0.000 0.998 131 V HN 0.465 nan 8.190 nan 0.000 0.423 132 T N 2.506 117.119 114.554 0.099 0.000 2.573 132 T HA 0.968 5.318 4.350 0.000 0.000 0.259 132 T C -0.037 174.723 174.700 0.100 0.000 0.886 132 T CA 0.258 62.444 62.100 0.142 0.000 1.110 132 T CB 1.799 70.761 68.868 0.158 0.000 1.421 132 T HN 1.324 nan 8.240 nan 0.000 0.523 133 G N -0.531 108.330 108.800 0.101 0.000 2.360 133 G HA2 0.433 4.393 3.960 0.000 0.000 0.276 133 G HA3 0.433 4.393 3.960 0.000 0.000 0.276 133 G C -0.934 173.998 174.900 0.053 0.000 1.256 133 G CA 0.105 45.245 45.100 0.067 0.000 0.890 133 G HN 1.606 nan 8.290 nan 0.000 0.486 134 C N -1.824 117.497 119.300 0.035 0.000 3.171 134 C HA 0.986 5.446 4.460 0.000 0.000 0.308 134 C C -0.259 174.751 174.990 0.033 0.000 1.334 134 C CA -0.540 58.486 59.018 0.013 0.000 1.473 134 C CB 1.210 28.938 27.740 -0.021 0.000 1.866 134 C HN 1.091 nan 8.230 nan 0.000 0.465 135 T N 1.312 115.892 114.554 0.043 0.000 2.952 135 T HA 0.599 4.949 4.350 0.000 0.000 0.305 135 T C -0.923 173.795 174.700 0.031 0.000 1.064 135 T CA -0.347 61.793 62.100 0.066 0.000 1.008 135 T CB 1.667 70.605 68.868 0.117 0.000 1.078 135 T HN 0.773 nan 8.240 nan 0.000 0.459 136 V N 4.470 124.373 119.914 -0.020 0.000 2.398 136 V HA 0.620 4.740 4.120 0.000 0.000 0.286 136 V C -0.444 175.619 176.094 -0.051 0.000 1.026 136 V CA -0.665 61.544 62.300 -0.152 0.000 0.868 136 V CB 0.882 32.615 31.823 -0.150 0.000 0.982 136 V HN 1.091 nan 8.190 nan 0.000 0.443 137 H N 2.247 121.230 119.070 -0.146 0.000 2.961 137 H HA 0.695 5.251 4.556 0.000 0.000 0.371 137 H C -1.215 174.063 175.328 -0.083 0.000 1.190 137 H CA -1.043 54.945 56.048 -0.099 0.000 1.138 137 H CB 0.941 30.693 29.762 -0.016 0.000 1.816 137 H HN 0.318 nan 8.280 nan 0.000 0.551 138 F N 1.147 121.138 119.950 0.068 0.000 2.506 138 F HA 0.248 4.775 4.527 0.000 0.000 0.351 138 F C 0.340 176.201 175.800 0.102 0.000 1.136 138 F CA -0.246 57.778 58.000 0.039 0.000 1.298 138 F CB 0.786 39.826 39.000 0.066 0.000 1.145 138 F HN 0.345 nan 8.300 nan 0.000 0.593 139 V N 3.482 123.555 119.914 0.265 0.000 2.461 139 V HA 0.588 4.708 4.120 0.000 0.000 0.275 139 V C 0.345 176.580 176.094 0.236 0.000 1.047 139 V CA -0.537 61.905 62.300 0.236 0.000 0.955 139 V CB 0.552 32.479 31.823 0.173 0.000 0.988 139 V HN 0.897 nan 8.190 nan 0.000 0.471 140 A N 3.285 126.236 122.820 0.218 0.000 2.344 140 A HA 0.625 4.945 4.320 0.000 0.000 0.307 140 A C 1.046 178.710 177.584 0.133 0.000 1.151 140 A CA -0.331 51.795 52.037 0.149 0.000 0.842 140 A CB 1.031 20.100 19.000 0.115 0.000 1.350 140 A HN 0.851 nan 8.150 nan 0.000 0.459 141 E N 0.119 120.381 120.200 0.103 0.000 2.058 141 E HA -0.185 4.165 4.350 0.000 0.000 0.194 141 E C -0.291 176.355 176.600 0.076 0.000 0.997 141 E CA 1.537 57.993 56.400 0.094 0.000 0.801 141 E CB -0.110 29.634 29.700 0.073 0.000 0.746 141 E HN 0.714 nan 8.360 nan 0.000 0.450 142 D N 0.021 120.454 120.400 0.056 0.000 2.383 142 D HA 0.051 4.691 4.640 0.000 0.000 0.252 142 D C -0.979 175.339 176.300 0.029 0.000 1.166 142 D CA -0.110 53.908 54.000 0.031 0.000 0.879 142 D CB 1.187 41.994 40.800 0.011 0.000 1.164 142 D HN -0.107 nan 8.370 nan 0.000 0.462 143 V N 4.645 124.570 119.914 0.018 0.000 2.617 143 V HA -0.079 4.042 4.120 0.000 0.000 0.304 143 V C 0.461 176.514 176.094 -0.067 0.000 1.040 143 V CA 0.208 62.514 62.300 0.010 0.000 1.149 143 V CB 0.426 32.250 31.823 0.002 0.000 0.914 143 V HN 0.759 nan 8.190 nan 0.000 0.487 144 D N 3.099 123.447 120.400 -0.088 0.000 2.737 144 D HA -0.234 4.406 4.640 0.000 0.000 0.233 144 D C 0.742 176.785 176.300 -0.428 0.000 1.155 144 D CA 1.347 55.120 54.000 -0.378 0.000 0.667 144 D CB -0.704 39.803 40.800 -0.488 0.000 1.060 144 D HN 0.904 nan 8.370 nan 0.000 0.427 145 A N -0.771 121.898 122.820 -0.251 0.000 2.628 145 A HA 0.546 4.866 4.320 0.000 0.000 0.267 145 A C 1.251 178.796 177.584 -0.065 0.000 1.159 145 A CA 0.483 52.422 52.037 -0.163 0.000 0.972 145 A CB 0.639 19.590 19.000 -0.082 0.000 1.211 145 A HN 0.301 nan 8.150 nan 0.000 0.576 146 G N -0.599 108.210 108.800 0.016 0.000 2.653 146 G HA2 0.412 4.372 3.960 0.000 0.000 0.265 146 G HA3 0.412 4.372 3.960 0.000 0.000 0.265 146 G C -0.179 174.832 174.900 0.185 0.000 1.237 146 G CA -0.334 44.882 45.100 0.193 0.000 0.946 146 G HN 0.220 nan 8.290 nan 0.000 0.522 147 Q N -0.495 119.460 119.800 0.257 0.000 2.311 147 Q HA 0.120 4.460 4.340 0.000 0.000 0.272 147 Q C 0.311 176.482 176.000 0.285 0.000 1.012 147 Q CA 0.300 56.256 55.803 0.256 0.000 0.891 147 Q CB 1.409 30.319 28.738 0.287 0.000 1.201 147 Q HN 0.356 nan 8.270 nan 0.000 0.391 148 I N 3.699 124.381 120.570 0.186 0.000 2.471 148 I HA -0.033 4.137 4.170 0.000 0.000 0.286 148 I C 1.364 177.569 176.117 0.146 0.000 1.079 148 I CA 0.123 61.512 61.300 0.149 0.000 1.398 148 I CB 0.481 38.540 38.000 0.099 0.000 1.403 148 I HN 0.583 nan 8.210 nan 0.000 0.530 149 I N 5.921 126.531 120.570 0.065 0.000 2.681 149 I HA 0.150 4.320 4.170 0.000 0.000 0.247 149 I C 0.345 176.540 176.117 0.131 0.000 1.091 149 I CA 0.636 61.958 61.300 0.036 0.000 1.442 149 I CB 0.182 38.070 38.000 -0.186 0.000 1.219 149 I HN 0.343 nan 8.210 nan 0.000 0.451 150 L N -0.123 121.151 121.223 0.084 0.000 2.415 150 L HA 0.520 4.860 4.340 0.000 0.000 0.256 150 L C -1.294 175.621 176.870 0.075 0.000 1.010 150 L CA -0.647 54.260 54.840 0.112 0.000 0.826 150 L CB 2.378 44.504 42.059 0.111 0.000 1.405 150 L HN 0.115 nan 8.230 nan 0.000 0.410 151 Q N 0.733 120.576 119.800 0.073 0.000 2.418 151 Q HA 0.506 4.846 4.340 0.000 0.000 0.282 151 Q C -1.675 174.355 176.000 0.050 0.000 1.044 151 Q CA -0.806 55.030 55.803 0.055 0.000 0.813 151 Q CB 3.625 32.394 28.738 0.051 0.000 1.428 151 Q HN 0.482 nan 8.270 nan 0.000 0.402 152 E N 0.620 120.845 120.200 0.042 0.000 2.278 152 E HA 0.601 4.951 4.350 0.000 0.000 0.272 152 E C -1.625 174.996 176.600 0.035 0.000 0.890 152 E CA -0.465 55.957 56.400 0.038 0.000 0.770 152 E CB 1.708 31.430 29.700 0.037 0.000 1.212 152 E HN 0.701 nan 8.360 nan 0.000 0.415 153 A N 2.830 125.670 122.820 0.033 0.000 2.340 153 A HA 0.584 4.904 4.320 0.000 0.000 0.268 153 A C -0.678 176.924 177.584 0.030 0.000 1.100 153 A CA -0.345 51.713 52.037 0.035 0.000 0.803 153 A CB 0.968 19.987 19.000 0.031 0.000 1.043 153 A HN 0.349 nan 8.150 nan 0.000 0.488 154 V N 4.177 124.112 119.914 0.034 0.000 2.686 154 V HA 0.446 4.567 4.120 0.000 0.000 0.306 154 V C -2.343 173.766 176.094 0.025 0.000 1.065 154 V CA -1.326 60.988 62.300 0.024 0.000 0.894 154 V CB 2.273 34.108 31.823 0.020 0.000 1.004 154 V HN 0.903 nan 8.190 nan 0.000 0.424 155 P HA 0.266 nan 4.420 nan 0.000 0.274 155 P C -0.863 176.441 177.300 0.007 0.000 1.231 155 P CA -0.098 63.010 63.100 0.014 0.000 0.790 155 P CB 1.477 33.181 31.700 0.008 0.000 0.951 156 V N 3.543 123.462 119.914 0.009 0.000 2.394 156 V HA 0.262 4.382 4.120 0.000 0.000 0.282 156 V C 0.690 176.780 176.094 -0.008 0.000 1.031 156 V CA -0.432 61.866 62.300 -0.003 0.000 0.881 156 V CB 1.056 32.881 31.823 0.004 0.000 0.982 156 V HN 0.452 nan 8.190 nan 0.000 0.451 157 K N 4.176 124.565 120.400 -0.018 0.000 2.159 157 K HA 0.519 4.839 4.320 0.000 0.000 0.266 157 K C -0.088 176.502 176.600 -0.017 0.000 0.975 157 K CA -0.788 55.490 56.287 -0.015 0.000 0.865 157 K CB 1.585 34.075 32.500 -0.018 0.000 1.087 157 K HN 0.562 nan 8.250 nan 0.000 0.446 158 R N 0.399 120.892 120.500 -0.012 0.000 2.537 158 R HA -0.067 4.273 4.340 0.000 0.000 0.281 158 R C 0.973 177.264 176.300 -0.016 0.000 0.988 158 R CA 1.250 57.343 56.100 -0.012 0.000 1.077 158 R CB -0.096 30.199 30.300 -0.008 0.000 0.932 158 R HN 1.052 nan 8.270 nan 0.000 0.409 159 G N 2.006 110.795 108.800 -0.019 0.000 2.176 159 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 159 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 159 G C -0.109 174.774 174.900 -0.028 0.000 0.979 159 G CA -0.027 45.060 45.100 -0.021 0.000 0.641 159 G HN 0.631 nan 8.290 nan 0.000 0.530 160 D N 1.457 121.836 120.400 -0.034 0.000 2.423 160 D HA 0.472 5.112 4.640 0.000 0.000 0.238 160 D C 1.377 177.646 176.300 -0.052 0.000 1.142 160 D CA 1.321 55.293 54.000 -0.047 0.000 0.884 160 D CB 1.035 41.801 40.800 -0.057 0.000 1.199 160 D HN 0.516 nan 8.370 nan 0.000 0.438 161 T N -2.146 112.372 114.554 -0.060 0.000 2.922 161 T HA 0.316 4.667 4.350 0.000 0.000 0.281 161 T C 1.464 176.114 174.700 -0.084 0.000 1.005 161 T CA -0.825 61.240 62.100 -0.058 0.000 0.982 161 T CB 0.606 69.445 68.868 -0.048 0.000 1.158 161 T HN 0.020 nan 8.240 nan 0.000 0.566 162 V N 1.041 120.912 119.914 -0.073 0.000 2.343 162 V HA -0.101 4.019 4.120 0.000 0.000 0.247 162 V C 3.087 179.095 176.094 -0.144 0.000 1.051 162 V CA 2.379 64.625 62.300 -0.090 0.000 1.036 162 V CB -1.585 30.218 31.823 -0.034 0.000 0.654 162 V HN 1.045 nan 8.190 nan 0.000 0.451 163 A N 0.785 123.547 122.820 -0.096 0.000 1.877 163 A HA -0.246 4.074 4.320 0.000 0.000 0.216 163 A C 2.524 180.037 177.584 -0.118 0.000 1.186 163 A CA 2.736 54.718 52.037 -0.092 0.000 0.620 163 A CB -1.070 17.897 19.000 -0.055 0.000 0.822 163 A HN 0.635 nan 8.150 nan 0.000 0.443 164 T N -1.979 112.510 114.554 -0.107 0.000 2.812 164 T HA -0.095 4.255 4.350 0.000 0.000 0.264 164 T C 1.785 176.396 174.700 -0.148 0.000 1.042 164 T CA 1.399 63.438 62.100 -0.102 0.000 1.140 164 T CB -0.485 68.340 68.868 -0.072 0.000 0.870 164 T HN 0.197 nan 8.240 nan 0.000 0.445 165 L N 1.692 122.795 121.223 -0.201 0.000 2.017 165 L HA 0.077 4.417 4.340 0.000 0.000 0.208 165 L C 2.781 179.384 176.870 -0.443 0.000 1.073 165 L CA 2.018 56.699 54.840 -0.266 0.000 0.745 165 L CB -1.318 40.584 42.059 -0.262 0.000 0.894 165 L HN 0.389 nan 8.230 nan 0.000 0.432 166 S N -0.824 114.489 115.700 -0.646 0.000 2.365 166 S HA -0.224 4.246 4.470 0.000 0.000 0.225 166 S C 1.937 176.395 174.600 -0.237 0.000 1.039 166 S CA 1.540 59.364 58.200 -0.626 0.000 1.033 166 S CB -0.360 62.631 63.200 -0.349 0.000 0.887 166 S HN 0.575 nan 8.310 nan 0.000 0.447 167 E N 0.899 121.000 120.200 -0.165 0.000 2.085 167 E HA -0.149 4.201 4.350 0.000 0.000 0.194 167 E C 2.269 178.814 176.600 -0.092 0.000 0.994 167 E CA 0.937 57.281 56.400 -0.093 0.000 0.801 167 E CB -0.468 29.194 29.700 -0.063 0.000 0.743 167 E HN 0.571 nan 8.360 nan 0.000 0.453 168 R N 0.588 121.028 120.500 -0.100 0.000 2.081 168 R HA -0.091 4.249 4.340 0.000 0.000 0.235 168 R C 2.335 178.592 176.300 -0.071 0.000 1.131 168 R CA 1.153 57.209 56.100 -0.072 0.000 0.960 168 R CB -0.075 30.187 30.300 -0.063 0.000 0.856 168 R HN 0.003 nan 8.270 nan 0.000 0.436 169 V N 1.373 121.242 119.914 -0.076 0.000 2.427 169 V HA -0.221 3.899 4.120 0.000 0.000 0.248 169 V C 2.127 178.166 176.094 -0.090 0.000 1.051 169 V CA 1.735 64.016 62.300 -0.032 0.000 1.048 169 V CB -0.391 31.486 31.823 0.089 0.000 0.666 169 V HN 0.356 nan 8.190 nan 0.000 0.456 170 K N -0.176 120.137 120.400 -0.144 0.000 2.103 170 K HA -0.134 4.186 4.320 0.000 0.000 0.207 170 K C 2.052 178.300 176.600 -0.587 0.000 1.048 170 K CA 1.291 57.382 56.287 -0.327 0.000 0.930 170 K CB -0.285 32.062 32.500 -0.255 0.000 0.716 170 K HN 0.395 nan 8.250 nan 0.000 0.444 171 L N 0.131 121.180 121.223 -0.289 0.000 2.083 171 L HA -0.188 4.152 4.340 0.000 0.000 0.209 171 L C 2.512 179.328 176.870 -0.090 0.000 1.083 171 L CA 1.119 55.869 54.840 -0.151 0.000 0.752 171 L CB -0.547 41.492 42.059 -0.032 0.000 0.899 171 L HN 0.216 nan 8.230 nan 0.000 0.433 172 A N -0.246 122.526 122.820 -0.081 0.000 1.930 172 A HA -0.147 4.173 4.320 0.000 0.000 0.215 172 A C 2.133 179.712 177.584 -0.008 0.000 1.176 172 A CA 1.000 53.026 52.037 -0.019 0.000 0.632 172 A CB -0.279 18.717 19.000 -0.007 0.000 0.819 172 A HN 0.405 nan 8.150 nan 0.000 0.445 173 E N -0.515 119.642 120.200 -0.072 0.000 2.118 173 E HA -0.234 4.117 4.350 0.000 0.000 0.195 173 E C 1.652 178.344 176.600 0.152 0.000 0.992 173 E CA 1.468 57.865 56.400 -0.004 0.000 0.804 173 E CB -0.392 29.274 29.700 -0.057 0.000 0.741 173 E HN 0.856 nan 8.360 nan 0.000 0.458 174 H N 0.143 119.269 119.070 0.094 0.000 2.491 174 H HA -0.024 4.532 4.556 0.000 0.000 0.290 174 H C 1.855 177.229 175.328 0.077 0.000 1.050 174 H CA 0.663 56.763 56.048 0.086 0.000 1.309 174 H CB 0.246 30.041 29.762 0.055 0.000 1.392 174 H HN 0.029 nan 8.280 nan 0.000 0.554 175 K N 0.638 121.145 120.400 0.177 0.000 2.063 175 K HA 0.012 4.332 4.320 0.000 0.000 0.204 175 K C 2.222 178.896 176.600 0.123 0.000 1.039 175 K CA 1.063 57.424 56.287 0.123 0.000 0.957 175 K CB 0.160 32.713 32.500 0.088 0.000 0.764 175 K HN 0.280 nan 8.250 nan 0.000 0.447 176 I N -1.589 119.055 120.570 0.123 0.000 2.617 176 I HA -0.090 4.080 4.170 0.000 0.000 0.256 176 I C 2.063 178.297 176.117 0.194 0.000 1.167 176 I CA 0.875 62.250 61.300 0.124 0.000 1.469 176 I CB -0.237 37.815 38.000 0.086 0.000 1.098 176 I HN -0.068 nan 8.210 nan 0.000 0.436 177 F N 3.189 123.155 119.950 0.025 0.000 2.075 177 F HA 0.074 4.601 4.527 0.000 0.000 0.297 177 F C -0.420 175.374 175.800 -0.010 0.000 1.113 177 F CA 0.853 58.855 58.000 0.003 0.000 1.218 177 F CB -2.024 36.990 39.000 0.023 0.000 0.984 177 F HN 0.067 nan 8.300 nan 0.000 0.472 178 P HA -0.118 nan 4.420 nan 0.000 0.217 178 P C 1.614 178.921 177.300 0.012 0.000 1.150 178 P CA 2.344 65.431 63.100 -0.022 0.000 0.832 178 P CB -0.273 31.422 31.700 -0.007 0.000 0.787 179 A N -0.008 122.848 122.820 0.060 0.000 1.933 179 A HA -0.104 4.216 4.320 0.000 0.000 0.218 179 A C 2.298 179.899 177.584 0.029 0.000 1.175 179 A CA 2.043 54.110 52.037 0.050 0.000 0.628 179 A CB -1.560 17.486 19.000 0.076 0.000 0.814 179 A HN 0.193 nan 8.150 nan 0.000 0.444 180 A N -0.524 122.329 122.820 0.055 0.000 1.930 180 A HA 0.027 4.347 4.320 0.000 0.000 0.217 180 A C 2.097 179.657 177.584 -0.041 0.000 1.175 180 A CA 1.620 53.657 52.037 0.000 0.000 0.627 180 A CB -0.584 18.439 19.000 0.039 0.000 0.815 180 A HN 0.683 nan 8.150 nan 0.000 0.443 181 L N -0.350 120.862 121.223 -0.018 0.000 2.012 181 L HA -0.204 4.136 4.340 0.000 0.000 0.210 181 L C 2.349 179.180 176.870 -0.065 0.000 1.073 181 L CA 2.260 57.056 54.840 -0.073 0.000 0.748 181 L CB -0.776 41.190 42.059 -0.154 0.000 0.891 181 L HN 0.363 nan 8.230 nan 0.000 0.431 182 Q N -0.367 119.402 119.800 -0.053 0.000 2.084 182 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 182 Q C 2.401 178.369 176.000 -0.054 0.000 0.978 182 Q CA 1.915 57.693 55.803 -0.042 0.000 0.844 182 Q CB -0.511 28.213 28.738 -0.023 0.000 0.898 182 Q HN 0.563 nan 8.270 nan 0.000 0.426 183 L N -0.275 120.898 121.223 -0.084 0.000 2.046 183 L HA -0.167 4.173 4.340 0.000 0.000 0.208 183 L C 2.384 179.167 176.870 -0.145 0.000 1.077 183 L CA 0.826 55.573 54.840 -0.154 0.000 0.747 183 L CB -0.389 41.502 42.059 -0.279 0.000 0.896 183 L HN 0.035 nan 8.230 nan 0.000 0.432 184 V N -0.445 119.405 119.914 -0.107 0.000 2.407 184 V HA -0.129 3.991 4.120 0.000 0.000 0.245 184 V C 2.644 178.733 176.094 -0.009 0.000 1.041 184 V CA 1.472 63.749 62.300 -0.038 0.000 1.040 184 V CB -0.578 31.240 31.823 -0.009 0.000 0.671 184 V HN 0.428 nan 8.190 nan 0.000 0.455 185 A N 0.833 123.641 122.820 -0.021 0.000 1.972 185 A HA -0.172 4.148 4.320 0.000 0.000 0.219 185 A C 2.403 179.980 177.584 -0.010 0.000 1.169 185 A CA 2.034 54.065 52.037 -0.010 0.000 0.635 185 A CB -0.565 18.423 19.000 -0.021 0.000 0.810 185 A HN 0.673 nan 8.150 nan 0.000 0.446 186 S N -2.050 113.638 115.700 -0.021 0.000 2.562 186 S HA 0.358 4.828 4.470 0.000 0.000 0.221 186 S C 1.467 176.058 174.600 -0.014 0.000 0.975 186 S CA 1.063 59.253 58.200 -0.015 0.000 0.918 186 S CB -0.309 62.881 63.200 -0.016 0.000 0.772 186 S HN 1.892 nan 8.310 nan 0.000 0.531 187 G N 0.577 109.365 108.800 -0.019 0.000 2.162 187 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 187 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 187 G C 0.766 175.647 174.900 -0.033 0.000 0.976 187 G CA 0.671 45.761 45.100 -0.016 0.000 0.655 187 G HN 0.520 nan 8.290 nan 0.000 0.533 188 T N -0.714 113.804 114.554 -0.061 0.000 2.821 188 T HA 0.191 4.541 4.350 0.000 0.000 0.267 188 T C 1.089 175.670 174.700 -0.199 0.000 1.046 188 T CA 1.513 63.563 62.100 -0.083 0.000 1.139 188 T CB 0.227 69.042 68.868 -0.089 0.000 0.871 188 T HN 0.381 nan 8.240 nan 0.000 0.454 189 V N 1.548 121.295 119.914 -0.278 0.000 2.540 189 V HA 0.483 4.603 4.120 0.000 0.000 0.302 189 V C -0.721 175.339 176.094 -0.057 0.000 1.035 189 V CA -0.785 61.297 62.300 -0.363 0.000 0.873 189 V CB 1.911 33.368 31.823 -0.609 0.000 0.992 189 V HN 0.287 nan 8.190 nan 0.000 0.428 190 Q N 2.922 122.722 119.800 0.001 0.000 2.456 190 Q HA 0.555 4.896 4.340 0.000 0.000 0.283 190 Q C -1.223 174.740 176.000 -0.062 0.000 1.084 190 Q CA -0.813 55.005 55.803 0.025 0.000 0.801 190 Q CB 3.242 31.966 28.738 -0.023 0.000 1.434 190 Q HN 0.605 nan 8.270 nan 0.000 0.419 191 L N 2.011 123.033 121.223 -0.335 0.000 2.295 191 L HA 0.444 4.785 4.340 0.000 0.000 0.288 191 L C 0.296 177.037 176.870 -0.214 0.000 1.079 191 L CA -0.174 54.392 54.840 -0.457 0.000 0.830 191 L CB 0.160 41.701 42.059 -0.863 0.000 1.200 191 L HN 0.825 nan 8.230 nan 0.000 0.438 192 G N 2.935 111.672 108.800 -0.106 0.000 2.699 192 G HA2 -0.014 3.947 3.960 0.000 0.000 0.246 192 G HA3 -0.014 3.947 3.960 0.000 0.000 0.246 192 G C 0.515 175.374 174.900 -0.070 0.000 1.219 192 G CA -0.305 44.759 45.100 -0.061 0.000 0.866 192 G HN 0.834 nan 8.290 nan 0.000 0.572 193 E N 0.420 120.590 120.200 -0.050 0.000 2.153 193 E HA -0.169 4.181 4.350 0.000 0.000 0.194 193 E C 1.884 178.461 176.600 -0.037 0.000 0.988 193 E CA 1.147 57.518 56.400 -0.047 0.000 0.811 193 E CB 0.045 29.724 29.700 -0.035 0.000 0.746 193 E HN 0.638 nan 8.360 nan 0.000 0.466 194 N N 0.092 118.777 118.700 -0.025 0.000 2.501 194 N HA -0.034 4.706 4.740 0.000 0.000 0.195 194 N C 1.061 176.561 175.510 -0.017 0.000 1.213 194 N CA 0.981 54.021 53.050 -0.016 0.000 0.864 194 N CB 0.388 38.872 38.487 -0.004 0.000 0.999 194 N HN 0.188 nan 8.380 nan 0.000 0.454 195 G N -0.299 108.480 108.800 -0.034 0.000 2.162 195 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 195 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 195 G C -0.163 174.726 174.900 -0.019 0.000 0.976 195 G CA 0.350 45.427 45.100 -0.038 0.000 0.655 195 G HN 0.401 nan 8.290 nan 0.000 0.533 196 K N 0.040 120.437 120.400 -0.004 0.000 2.156 196 K HA 0.592 4.912 4.320 0.000 0.000 0.250 196 K C 0.554 177.183 176.600 0.048 0.000 0.955 196 K CA -1.195 55.112 56.287 0.034 0.000 0.855 196 K CB 1.987 34.514 32.500 0.044 0.000 1.101 196 K HN 0.306 nan 8.250 nan 0.000 0.434 197 I N 0.934 121.573 120.570 0.115 0.000 2.692 197 I HA -0.016 4.154 4.170 0.000 0.000 0.284 197 I C -0.521 175.704 176.117 0.181 0.000 1.159 197 I CA 0.005 61.409 61.300 0.174 0.000 1.423 197 I CB 0.478 38.646 38.000 0.279 0.000 1.380 197 I HN 0.542 nan 8.210 nan 0.000 0.580 198 C N 7.797 127.189 119.300 0.153 0.000 2.535 198 C HA 0.529 4.989 4.460 0.000 0.000 0.319 198 C C -1.230 173.866 174.990 0.177 0.000 1.171 198 C CA -0.648 58.478 59.018 0.179 0.000 1.394 198 C CB 0.444 28.240 27.740 0.093 0.000 1.990 198 C HN 0.850 nan 8.230 nan 0.000 0.466 199 W N 5.485 126.818 121.300 0.056 0.000 2.335 199 W HA 0.592 5.252 4.660 0.000 0.000 0.307 199 W C 0.125 176.667 176.519 0.039 0.000 1.117 199 W CA -0.289 57.088 57.345 0.052 0.000 1.228 199 W CB 1.324 30.811 29.460 0.045 0.000 1.240 199 W HN 0.612 nan 8.180 nan 0.000 0.468 200 V N 0.000 120.025 119.914 0.185 0.000 2.409 200 V HA 0.000 4.120 4.120 0.000 0.000 0.244 200 V CA 0.000 62.377 62.300 0.128 0.000 1.235 200 V CB 0.000 31.861 31.823 0.063 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556