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 3cis_1_F DATA FIRST_RESID 7 DATA SEQUENCE SLGIIVGIDD SPAAQVAVRW AARDAELRKI PLTLVHAVXX XXXXXXXXXL DATA SEQUENCE PPGVLRWQQD HGRHLIDDAL KVVEQASLRA GPPTVHSEIV PAAAVPTLVD DATA SEQUENCE MSKDAVLMVV GCLGSGRWPG RLLGSVSSGL LRHAHCPVVI IHDEDSVMPH DATA SEQUENCE PQQAPVLVGV DGSSASELAT AIAFDEASRR NVDLVALHAW SDVDVSEWPG DATA SEQUENCE IDWPATQSMA EQVLAERLAG WQERYPNVAI TRVVVRDQPA RQLVQRSEEA DATA SEQUENCE QLVVVGSRGR GGYAGMLVGS VGETVAQLAR TPVIVARE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.626 174.600 0.044 0.000 1.055 7 S CA 0.000 58.221 58.200 0.035 0.000 1.107 7 S CB 0.000 63.221 63.200 0.036 0.000 0.593 8 L N 2.713 123.968 121.223 0.053 0.000 2.552 8 L HA 0.286 4.626 4.340 0.000 0.000 0.227 8 L C 1.828 178.722 176.870 0.040 0.000 1.146 8 L CA 0.789 55.669 54.840 0.068 0.000 0.858 8 L CB -0.795 41.308 42.059 0.074 0.000 0.969 8 L HN 0.793 nan 8.230 nan 0.000 0.451 9 G N 1.009 109.827 108.800 0.030 0.000 2.574 9 G HA2 -0.353 3.607 3.960 0.000 0.000 0.301 9 G HA3 -0.353 3.607 3.960 0.000 0.000 0.301 9 G C 0.141 175.064 174.900 0.038 0.000 1.166 9 G CA 0.054 45.167 45.100 0.021 0.000 0.971 9 G HN 0.145 nan 8.290 nan 0.000 0.542 10 I N 2.069 122.660 120.570 0.035 0.000 2.337 10 I HA 0.366 4.536 4.170 0.000 0.000 0.285 10 I C 0.472 176.628 176.117 0.065 0.000 1.041 10 I CA -0.375 60.963 61.300 0.063 0.000 1.199 10 I CB 0.717 38.757 38.000 0.067 0.000 1.370 10 I HN 0.261 nan 8.210 nan 0.000 0.470 11 I N 6.542 127.154 120.570 0.070 0.000 2.519 11 I HA 0.252 4.422 4.170 0.000 0.000 0.287 11 I C -0.068 176.092 176.117 0.071 0.000 1.047 11 I CA -0.373 60.967 61.300 0.067 0.000 1.381 11 I CB 1.595 39.631 38.000 0.061 0.000 1.417 11 I HN 0.252 nan 8.210 nan 0.000 0.540 12 V N 5.652 125.606 119.914 0.066 0.000 2.524 12 V HA 0.615 4.735 4.120 0.000 0.000 0.297 12 V C 0.138 176.261 176.094 0.049 0.000 1.035 12 V CA -0.278 62.059 62.300 0.062 0.000 0.867 12 V CB 1.475 33.346 31.823 0.079 0.000 1.004 12 V HN 0.860 nan 8.190 nan 0.000 0.426 13 G N 6.616 115.434 108.800 0.030 0.000 2.442 13 G HA2 0.566 4.526 3.960 0.000 0.000 0.249 13 G HA3 0.566 4.526 3.960 0.000 0.000 0.249 13 G C -0.645 174.269 174.900 0.024 0.000 1.263 13 G CA -0.306 44.804 45.100 0.016 0.000 0.846 13 G HN 0.809 nan 8.290 nan 0.000 0.555 14 I N 1.970 122.562 120.570 0.036 0.000 2.608 14 I HA 0.447 4.617 4.170 0.000 0.000 0.295 14 I C -0.910 175.269 176.117 0.104 0.000 1.049 14 I CA -0.799 60.551 61.300 0.084 0.000 1.063 14 I CB 2.464 40.543 38.000 0.131 0.000 1.248 14 I HN 0.683 nan 8.210 nan 0.000 0.424 15 D N 2.823 123.295 120.400 0.119 0.000 2.768 15 D HA 0.129 4.769 4.640 0.000 0.000 0.327 15 D C -1.112 175.283 176.300 0.158 0.000 1.302 15 D CA -0.555 53.545 54.000 0.167 0.000 0.897 15 D CB 0.948 41.795 40.800 0.078 0.000 1.420 15 D HN 0.255 nan 8.370 nan 0.000 0.494 16 D N -0.171 120.351 120.400 0.204 0.000 2.551 16 D HA 0.379 5.019 4.640 0.000 0.000 0.223 16 D C -0.948 175.426 176.300 0.125 0.000 1.144 16 D CA 0.208 54.311 54.000 0.171 0.000 1.025 16 D CB -0.667 40.298 40.800 0.276 0.000 1.085 16 D HN 0.533 nan 8.370 nan 0.000 0.506 17 S N 1.456 117.209 115.700 0.089 0.000 2.535 17 S HA 0.441 4.911 4.470 0.000 0.000 0.272 17 S C -2.339 172.293 174.600 0.053 0.000 1.149 17 S CA -1.117 57.126 58.200 0.070 0.000 0.888 17 S CB 1.999 65.237 63.200 0.064 0.000 1.110 17 S HN -0.097 nan 8.310 nan 0.000 0.463 18 P HA -0.088 nan 4.420 nan 0.000 0.215 18 P C 1.740 179.062 177.300 0.035 0.000 1.157 18 P CA 2.316 65.441 63.100 0.041 0.000 0.874 18 P CB -0.181 31.544 31.700 0.041 0.000 0.790 19 A N 0.011 122.848 122.820 0.028 0.000 1.908 19 A HA -0.188 4.132 4.320 0.000 0.000 0.218 19 A C 2.361 179.949 177.584 0.005 0.000 1.181 19 A CA 2.424 54.466 52.037 0.009 0.000 0.627 19 A CB -1.652 17.341 19.000 -0.011 0.000 0.818 19 A HN 0.217 nan 8.150 nan 0.000 0.445 20 A N -0.919 121.911 122.820 0.017 0.000 1.933 20 A HA -0.203 4.117 4.320 0.000 0.000 0.218 20 A C 2.194 179.801 177.584 0.038 0.000 1.175 20 A CA 1.840 53.892 52.037 0.025 0.000 0.628 20 A CB -0.554 18.468 19.000 0.038 0.000 0.814 20 A HN 0.711 nan 8.150 nan 0.000 0.444 21 Q N -0.354 119.470 119.800 0.040 0.000 1.993 21 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 21 Q C 2.000 178.031 176.000 0.052 0.000 0.984 21 Q CA 2.225 58.054 55.803 0.043 0.000 0.837 21 Q CB -0.341 28.420 28.738 0.038 0.000 0.902 21 Q HN 0.496 nan 8.270 nan 0.000 0.423 22 V N 0.425 120.370 119.914 0.052 0.000 2.759 22 V HA -0.108 4.012 4.120 0.000 0.000 0.256 22 V C 1.951 178.101 176.094 0.094 0.000 1.080 22 V CA 1.810 64.152 62.300 0.070 0.000 1.101 22 V CB -0.584 31.278 31.823 0.064 0.000 0.698 22 V HN 0.499 nan 8.190 nan 0.000 0.477 23 A N -0.312 122.545 122.820 0.062 0.000 1.930 23 A HA -0.083 4.237 4.320 0.000 0.000 0.217 23 A C 2.314 179.980 177.584 0.137 0.000 1.175 23 A CA 1.994 54.073 52.037 0.070 0.000 0.627 23 A CB -0.641 18.364 19.000 0.008 0.000 0.815 23 A HN 0.476 nan 8.150 nan 0.000 0.443 24 V N -0.241 119.733 119.914 0.101 0.000 2.358 24 V HA -0.247 3.873 4.120 0.000 0.000 0.246 24 V C 2.587 178.742 176.094 0.101 0.000 1.047 24 V CA 2.189 64.545 62.300 0.094 0.000 1.035 24 V CB -0.800 31.060 31.823 0.061 0.000 0.658 24 V HN 0.522 nan 8.190 nan 0.000 0.452 25 R N -1.356 119.204 120.500 0.100 0.000 2.096 25 R HA -0.264 4.076 4.340 0.000 0.000 0.240 25 R C 2.088 178.452 176.300 0.107 0.000 1.139 25 R CA 2.541 58.692 56.100 0.084 0.000 0.952 25 R CB -0.458 29.893 30.300 0.084 0.000 0.854 25 R HN 0.672 nan 8.270 nan 0.000 0.436 26 W N 0.528 121.828 121.300 0.000 0.000 2.379 26 W HA -0.145 4.515 4.660 0.000 0.000 0.307 26 W C 2.238 178.756 176.519 -0.002 0.000 1.200 26 W CA 1.785 59.130 57.345 0.000 0.000 1.297 26 W CB -0.274 29.184 29.460 -0.002 0.000 1.140 26 W HN 0.130 nan 8.180 nan 0.000 0.507 27 A N 0.379 123.405 122.820 0.344 0.000 1.972 27 A HA -0.062 4.258 4.320 0.000 0.000 0.219 27 A C 2.007 179.587 177.584 -0.006 0.000 1.169 27 A CA 2.253 54.421 52.037 0.217 0.000 0.635 27 A CB -1.407 17.724 19.000 0.219 0.000 0.810 27 A HN 0.367 nan 8.150 nan 0.000 0.446 28 A N -0.196 122.613 122.820 -0.017 0.000 1.855 28 A HA -0.136 4.184 4.320 0.000 0.000 0.215 28 A C 2.230 179.736 177.584 -0.129 0.000 1.191 28 A CA 1.372 53.375 52.037 -0.058 0.000 0.613 28 A CB -0.468 18.512 19.000 -0.034 0.000 0.829 28 A HN 0.401 nan 8.150 nan 0.000 0.442 29 R N 0.021 120.408 120.500 -0.189 0.000 2.083 29 R HA -0.153 4.187 4.340 0.000 0.000 0.237 29 R C 1.853 177.965 176.300 -0.313 0.000 1.137 29 R CA 1.622 57.571 56.100 -0.252 0.000 0.951 29 R CB -1.000 29.119 30.300 -0.303 0.000 0.851 29 R HN 0.681 nan 8.270 nan 0.000 0.434 30 D N 0.167 120.283 120.400 -0.473 0.000 2.144 30 D HA -0.060 4.580 4.640 0.000 0.000 0.200 30 D C 1.631 177.799 176.300 -0.221 0.000 0.978 30 D CA 1.162 54.888 54.000 -0.458 0.000 0.833 30 D CB 0.257 40.602 40.800 -0.757 0.000 0.961 30 D HN 0.169 nan 8.370 nan 0.000 0.470 31 A N 0.981 123.705 122.820 -0.161 0.000 1.898 31 A HA -0.177 4.143 4.320 0.000 0.000 0.216 31 A C 2.110 179.641 177.584 -0.088 0.000 1.181 31 A CA 1.604 53.587 52.037 -0.091 0.000 0.620 31 A CB -0.519 18.443 19.000 -0.064 0.000 0.819 31 A HN 0.334 nan 8.150 nan 0.000 0.442 32 E N -0.492 119.646 120.200 -0.104 0.000 2.031 32 E HA -0.173 4.177 4.350 0.000 0.000 0.193 32 E C 1.964 178.513 176.600 -0.085 0.000 0.994 32 E CA 1.071 57.416 56.400 -0.091 0.000 0.800 32 E CB -0.189 29.449 29.700 -0.103 0.000 0.752 32 E HN 0.387 nan 8.360 nan 0.000 0.447 33 L N 1.287 122.446 121.223 -0.108 0.000 2.042 33 L HA -0.166 4.174 4.340 0.000 0.000 0.210 33 L C 2.404 179.242 176.870 -0.054 0.000 1.076 33 L CA 1.843 56.633 54.840 -0.084 0.000 0.749 33 L CB -0.701 41.291 42.059 -0.113 0.000 0.893 33 L HN 0.182 nan 8.230 nan 0.000 0.432 34 R N -0.012 120.453 120.500 -0.059 0.000 2.297 34 R HA -0.039 4.301 4.340 0.000 0.000 0.197 34 R C 0.163 176.450 176.300 -0.023 0.000 0.943 34 R CA 0.027 56.110 56.100 -0.028 0.000 1.038 34 R CB 0.204 30.491 30.300 -0.022 0.000 0.957 34 R HN 0.203 nan 8.270 nan 0.000 0.484 35 K N 0.801 121.180 120.400 -0.036 0.000 3.244 35 K HA -0.169 4.151 4.320 0.000 0.000 0.270 35 K C -0.669 175.913 176.600 -0.029 0.000 1.016 35 K CA 0.932 57.199 56.287 -0.033 0.000 0.754 35 K CB -1.627 30.860 32.500 -0.023 0.000 1.326 35 K HN 0.428 nan 8.250 nan 0.000 0.465 36 I N -4.909 115.640 120.570 -0.036 0.000 3.174 36 I HA 0.646 4.816 4.170 0.000 0.000 0.313 36 I C -2.654 173.430 176.117 -0.055 0.000 1.155 36 I CA -3.403 57.877 61.300 -0.034 0.000 0.977 36 I CB 2.059 40.049 38.000 -0.016 0.000 1.248 36 I HN -0.289 nan 8.210 nan 0.000 0.453 37 P HA 0.119 nan 4.420 nan 0.000 0.267 37 P C -0.961 176.287 177.300 -0.087 0.000 1.200 37 P CA 0.022 63.048 63.100 -0.124 0.000 0.772 37 P CB 0.438 32.050 31.700 -0.147 0.000 0.855 38 L N 3.357 124.519 121.223 -0.103 0.000 2.324 38 L HA 0.372 4.712 4.340 0.000 0.000 0.274 38 L C -0.631 176.229 176.870 -0.016 0.000 1.012 38 L CA 0.079 54.894 54.840 -0.041 0.000 0.859 38 L CB 0.487 42.526 42.059 -0.032 0.000 1.224 38 L HN 0.189 nan 8.230 nan 0.000 0.429 39 T N 5.759 120.330 114.554 0.028 0.000 2.780 39 T HA 0.520 4.870 4.350 0.000 0.000 0.294 39 T C -0.281 174.465 174.700 0.076 0.000 0.949 39 T CA -0.098 62.053 62.100 0.084 0.000 1.074 39 T CB 0.646 69.578 68.868 0.108 0.000 0.910 39 T HN 0.273 nan 8.240 nan 0.000 0.501 40 L N 4.465 125.737 121.223 0.082 0.000 2.280 40 L HA 0.521 4.861 4.340 0.000 0.000 0.287 40 L C -0.285 176.630 176.870 0.075 0.000 1.023 40 L CA -0.362 54.521 54.840 0.071 0.000 0.819 40 L CB 1.460 43.554 42.059 0.059 0.000 1.212 40 L HN 0.400 nan 8.230 nan 0.000 0.420 41 V N 2.827 122.786 119.914 0.075 0.000 2.555 41 V HA 0.476 4.597 4.120 0.000 0.000 0.302 41 V C -0.645 175.514 176.094 0.108 0.000 1.038 41 V CA -0.701 61.646 62.300 0.079 0.000 0.887 41 V CB 1.768 33.624 31.823 0.055 0.000 0.991 41 V HN 0.685 nan 8.190 nan 0.000 0.434 42 H N 3.459 122.540 119.070 0.017 0.000 2.744 42 H HA 0.740 5.296 4.556 0.000 0.000 0.339 42 H C -0.681 174.663 175.328 0.025 0.000 1.004 42 H CA -0.280 55.781 56.048 0.021 0.000 1.257 42 H CB 1.930 31.698 29.762 0.010 0.000 1.552 42 H HN 0.800 nan 8.280 nan 0.000 0.522 43 A N 4.829 127.536 122.820 -0.187 0.000 2.312 43 A HA 0.672 4.992 4.320 0.000 0.000 0.326 43 A C -0.631 176.947 177.584 -0.009 0.000 1.172 43 A CA -0.424 51.587 52.037 -0.042 0.000 0.821 43 A CB 1.005 19.970 19.000 -0.058 0.000 1.166 43 A HN 0.418 nan 8.150 nan 0.000 0.493 57 P HA 0.161 nan 4.420 nan 0.000 0.264 57 P C -1.779 175.534 177.300 0.022 0.000 1.179 57 P CA -0.702 62.403 63.100 0.008 0.000 0.763 57 P CB 0.287 31.986 31.700 -0.001 0.000 0.806 58 P HA -0.088 nan 4.420 nan 0.000 0.222 58 P C 1.323 178.651 177.300 0.047 0.000 1.147 58 P CA 1.420 64.539 63.100 0.032 0.000 0.790 58 P CB -0.035 31.680 31.700 0.025 0.000 0.780 59 G N -0.719 108.110 108.800 0.048 0.000 2.551 59 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 59 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 59 G C 1.491 176.456 174.900 0.108 0.000 1.137 59 G CA 0.104 45.247 45.100 0.071 0.000 0.798 59 G HN 0.246 nan 8.290 nan 0.000 0.536 60 V N 0.233 120.195 119.914 0.081 0.000 2.719 60 V HA 0.186 4.306 4.120 0.000 0.000 0.252 60 V C 2.529 178.725 176.094 0.169 0.000 1.065 60 V CA 0.906 63.266 62.300 0.100 0.000 1.086 60 V CB 0.052 31.887 31.823 0.019 0.000 0.700 60 V HN 0.373 nan 8.190 nan 0.000 0.467 61 L N -0.638 120.658 121.223 0.121 0.000 2.156 61 L HA -0.047 4.293 4.340 0.000 0.000 0.208 61 L C 2.715 179.660 176.870 0.125 0.000 1.095 61 L CA 1.288 56.197 54.840 0.115 0.000 0.770 61 L CB -0.246 41.857 42.059 0.073 0.000 0.914 61 L HN 0.231 nan 8.230 nan 0.000 0.439 62 R N -1.417 119.160 120.500 0.128 0.000 2.073 62 R HA -0.215 4.125 4.340 0.000 0.000 0.229 62 R C 2.011 178.395 176.300 0.140 0.000 1.120 62 R CA 1.801 57.964 56.100 0.106 0.000 0.967 62 R CB -0.494 29.860 30.300 0.091 0.000 0.862 62 R HN 0.428 nan 8.270 nan 0.000 0.436 63 W N 2.322 123.641 121.300 0.033 0.000 2.321 63 W HA -0.270 4.390 4.660 0.000 0.000 0.306 63 W C 1.914 178.479 176.519 0.077 0.000 1.217 63 W CA 1.694 59.069 57.345 0.050 0.000 1.257 63 W CB -0.068 29.410 29.460 0.031 0.000 1.145 63 W HN 0.122 nan 8.180 nan 0.000 0.509 64 Q N -0.666 119.296 119.800 0.270 0.000 2.084 64 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 64 Q C 2.334 178.309 176.000 -0.042 0.000 0.978 64 Q CA 1.630 57.509 55.803 0.127 0.000 0.844 64 Q CB -0.519 28.363 28.738 0.240 0.000 0.898 64 Q HN 0.373 nan 8.270 nan 0.000 0.426 65 Q N 0.491 120.272 119.800 -0.031 0.000 2.119 65 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 65 Q C 1.552 177.445 176.000 -0.178 0.000 0.972 65 Q CA 1.114 56.866 55.803 -0.085 0.000 0.847 65 Q CB -0.057 28.655 28.738 -0.043 0.000 0.903 65 Q HN 0.433 nan 8.270 nan 0.000 0.433 66 D N -0.381 119.900 120.400 -0.198 0.000 2.097 66 D HA -0.153 4.487 4.640 0.000 0.000 0.195 66 D C 1.872 177.981 176.300 -0.319 0.000 0.989 66 D CA 1.302 55.141 54.000 -0.268 0.000 0.827 66 D CB -0.340 40.343 40.800 -0.195 0.000 0.966 66 D HN 0.391 nan 8.370 nan 0.000 0.456 67 H N 0.181 118.940 119.070 -0.519 0.000 2.353 67 H HA -0.038 4.518 4.556 0.000 0.000 0.300 67 H C 2.062 177.173 175.328 -0.361 0.000 1.090 67 H CA 2.301 58.045 56.048 -0.507 0.000 1.327 67 H CB -0.429 28.715 29.762 -1.029 0.000 1.383 67 H HN 0.127 nan 8.280 nan 0.000 0.508 68 G N -0.088 108.474 108.800 -0.397 0.000 2.448 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 68 G C 1.846 176.463 174.900 -0.472 0.000 1.127 68 G CA 0.568 45.298 45.100 -0.617 0.000 0.766 68 G HN 0.390 nan 8.290 nan 0.000 0.552 69 R N -0.803 119.475 120.500 -0.370 0.000 2.075 69 R HA -0.019 4.321 4.340 0.000 0.000 0.226 69 R C 2.341 178.454 176.300 -0.312 0.000 1.114 69 R CA 0.697 56.604 56.100 -0.320 0.000 0.972 69 R CB -0.294 29.807 30.300 -0.333 0.000 0.869 69 R HN 0.359 nan 8.270 nan 0.000 0.437 70 H N 0.318 119.229 119.070 -0.266 0.000 2.390 70 H HA -0.155 4.401 4.556 0.000 0.000 0.298 70 H C 1.984 177.171 175.328 -0.234 0.000 1.106 70 H CA 1.281 57.189 56.048 -0.233 0.000 1.297 70 H CB 0.060 29.669 29.762 -0.255 0.000 1.375 70 H HN 0.123 nan 8.280 nan 0.000 0.509 71 L N 0.616 121.710 121.223 -0.216 0.000 2.083 71 L HA -0.148 4.192 4.340 0.000 0.000 0.209 71 L C 2.422 179.230 176.870 -0.104 0.000 1.083 71 L CA 1.024 55.752 54.840 -0.188 0.000 0.752 71 L CB -0.660 41.236 42.059 -0.272 0.000 0.899 71 L HN 0.242 nan 8.230 nan 0.000 0.433 72 I N -0.918 119.577 120.570 -0.125 0.000 2.617 72 I HA -0.174 3.996 4.170 0.000 0.000 0.256 72 I C 1.997 178.083 176.117 -0.051 0.000 1.167 72 I CA 0.757 62.015 61.300 -0.071 0.000 1.469 72 I CB -0.939 37.014 38.000 -0.079 0.000 1.098 72 I HN 0.265 nan 8.210 nan 0.000 0.436 73 D N 1.225 121.589 120.400 -0.060 0.000 2.078 73 D HA -0.182 4.458 4.640 0.000 0.000 0.193 73 D C 1.735 178.025 176.300 -0.016 0.000 0.990 73 D CA 1.315 55.295 54.000 -0.034 0.000 0.827 73 D CB -0.086 40.702 40.800 -0.021 0.000 0.975 73 D HN 0.226 nan 8.370 nan 0.000 0.451 74 D N 0.591 120.983 120.400 -0.013 0.000 2.106 74 D HA -0.155 4.485 4.640 0.000 0.000 0.191 74 D C 1.991 178.290 176.300 -0.002 0.000 0.997 74 D CA 1.406 55.402 54.000 -0.006 0.000 0.834 74 D CB -0.257 40.537 40.800 -0.009 0.000 0.956 74 D HN 0.113 nan 8.370 nan 0.000 0.448 75 A N 0.845 123.663 122.820 -0.003 0.000 1.892 75 A HA -0.185 4.135 4.320 0.000 0.000 0.218 75 A C 2.486 180.075 177.584 0.007 0.000 1.188 75 A CA 1.231 53.273 52.037 0.009 0.000 0.631 75 A CB -0.904 18.104 19.000 0.014 0.000 0.822 75 A HN 0.266 nan 8.150 nan 0.000 0.447 76 L N -1.377 119.846 121.223 -0.000 0.000 2.201 76 L HA -0.147 4.193 4.340 0.000 0.000 0.212 76 L C 2.512 179.380 176.870 -0.002 0.000 1.105 76 L CA 1.452 56.291 54.840 -0.001 0.000 0.775 76 L CB -0.305 41.751 42.059 -0.005 0.000 0.913 76 L HN 0.369 nan 8.230 nan 0.000 0.440 77 K N -0.733 119.665 120.400 -0.002 0.000 2.155 77 K HA -0.074 4.246 4.320 0.000 0.000 0.203 77 K C 1.997 178.598 176.600 0.000 0.000 1.052 77 K CA 0.680 56.966 56.287 -0.002 0.000 0.948 77 K CB 0.082 32.582 32.500 -0.001 0.000 0.728 77 K HN 0.065 nan 8.250 nan 0.000 0.448 78 V N 0.579 120.495 119.914 0.004 0.000 2.379 78 V HA -0.188 3.932 4.120 0.000 0.000 0.245 78 V C 2.064 178.161 176.094 0.004 0.000 1.044 78 V CA 1.291 63.596 62.300 0.008 0.000 1.036 78 V CB -0.119 31.714 31.823 0.017 0.000 0.664 78 V HN 0.057 nan 8.190 nan 0.000 0.453 79 V N 0.126 120.042 119.914 0.003 0.000 2.546 79 V HA -0.322 3.798 4.120 0.000 0.000 0.254 79 V C 2.364 178.449 176.094 -0.015 0.000 1.076 79 V CA 2.385 64.682 62.300 -0.004 0.000 1.087 79 V CB -0.531 31.290 31.823 -0.003 0.000 0.674 79 V HN 0.676 nan 8.190 nan 0.000 0.470 80 E N -0.342 119.851 120.200 -0.013 0.000 2.033 80 E HA -0.202 4.148 4.350 0.000 0.000 0.189 80 E C 2.313 178.901 176.600 -0.020 0.000 0.979 80 E CA 0.877 57.266 56.400 -0.017 0.000 0.802 80 E CB -0.066 29.626 29.700 -0.013 0.000 0.763 80 E HN 0.666 nan 8.360 nan 0.000 0.449 81 Q N 0.102 119.895 119.800 -0.013 0.000 2.152 81 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 81 Q C 2.112 178.100 176.000 -0.020 0.000 0.985 81 Q CA 1.528 57.323 55.803 -0.012 0.000 0.863 81 Q CB -0.186 28.551 28.738 -0.003 0.000 0.904 81 Q HN 0.304 nan 8.270 nan 0.000 0.422 82 A N 0.736 123.543 122.820 -0.021 0.000 1.898 82 A HA -0.048 4.272 4.320 0.000 0.000 0.216 82 A C 1.286 178.832 177.584 -0.063 0.000 1.181 82 A CA 0.414 52.431 52.037 -0.033 0.000 0.620 82 A CB -0.177 18.808 19.000 -0.024 0.000 0.819 82 A HN 0.219 nan 8.150 nan 0.000 0.442 83 S N 0.765 116.428 115.700 -0.061 0.000 2.558 83 S HA 0.220 4.690 4.470 0.000 0.000 0.288 83 S C 1.023 175.568 174.600 -0.091 0.000 1.318 83 S CA -0.442 57.712 58.200 -0.078 0.000 1.056 83 S CB 0.660 63.824 63.200 -0.060 0.000 0.853 83 S HN 0.268 nan 8.310 nan 0.000 0.505 84 L N 2.883 124.033 121.223 -0.122 0.000 2.051 84 L HA 0.057 4.397 4.340 0.000 0.000 0.202 84 L C 2.338 179.155 176.870 -0.089 0.000 1.097 84 L CA 1.619 56.376 54.840 -0.138 0.000 0.762 84 L CB -1.454 40.474 42.059 -0.217 0.000 0.913 84 L HN 0.696 nan 8.230 nan 0.000 0.447 85 R N 0.269 120.721 120.500 -0.079 0.000 1.616 85 R HA 0.222 4.562 4.340 0.000 0.000 0.123 85 R C 1.933 178.205 176.300 -0.046 0.000 1.531 85 R CA 0.796 56.864 56.100 -0.053 0.000 1.791 85 R CB -1.131 29.142 30.300 -0.045 0.000 0.943 85 R HN 0.078 nan 8.270 nan 0.000 0.574 86 A N 0.587 123.382 122.820 -0.042 0.000 1.854 86 A HA 0.294 4.614 4.320 0.000 0.000 0.214 86 A C 1.227 178.786 177.584 -0.042 0.000 1.192 86 A CA 1.780 53.795 52.037 -0.036 0.000 0.611 86 A CB -0.861 18.119 19.000 -0.032 0.000 0.832 86 A HN 0.992 nan 8.150 nan 0.000 0.442 87 G N -2.086 106.683 108.800 -0.051 0.000 2.331 87 G HA2 0.184 4.144 3.960 0.000 0.000 0.479 87 G HA3 0.184 4.144 3.960 0.000 0.000 0.479 87 G C -3.223 171.643 174.900 -0.056 0.000 1.262 87 G CA -0.407 44.660 45.100 -0.056 0.000 1.029 87 G HN 0.402 nan 8.290 nan 0.000 0.487 88 P HA 0.301 nan 4.420 nan 0.000 0.271 88 P C -1.930 175.334 177.300 -0.059 0.000 1.218 88 P CA -0.887 62.176 63.100 -0.061 0.000 0.780 88 P CB 0.748 32.408 31.700 -0.066 0.000 0.901 89 P HA -0.102 nan 4.420 nan 0.000 0.210 89 P C 0.274 177.530 177.300 -0.073 0.000 1.185 89 P CA 1.710 64.777 63.100 -0.056 0.000 0.924 89 P CB -0.355 31.313 31.700 -0.053 0.000 0.786 90 T N -0.021 114.461 114.554 -0.120 0.000 2.875 90 T HA 0.436 4.786 4.350 0.000 0.000 0.284 90 T C -0.342 174.228 174.700 -0.217 0.000 0.995 90 T CA -0.414 61.565 62.100 -0.202 0.000 1.060 90 T CB 1.380 70.024 68.868 -0.373 0.000 0.967 90 T HN -0.344 nan 8.240 nan 0.000 0.476 91 V N 3.744 123.560 119.914 -0.165 0.000 2.380 91 V HA 0.267 4.387 4.120 0.000 0.000 0.272 91 V C -0.378 175.740 176.094 0.041 0.000 1.011 91 V CA -0.782 61.473 62.300 -0.075 0.000 0.826 91 V CB 0.064 31.872 31.823 -0.024 0.000 1.040 91 V HN 0.919 nan 8.190 nan 0.000 0.441 92 H N 1.468 120.540 119.070 0.004 0.000 2.488 92 H HA 0.719 5.275 4.556 0.000 0.000 0.347 92 H C 0.051 175.382 175.328 0.006 0.000 1.174 92 H CA -0.318 55.732 56.048 0.004 0.000 1.307 92 H CB 1.864 31.631 29.762 0.008 0.000 1.517 92 H HN 0.571 nan 8.280 nan 0.000 0.554 93 S N 1.268 117.044 115.700 0.127 0.000 2.572 93 S HA 0.286 4.756 4.470 0.000 0.000 0.274 93 S C -1.445 173.170 174.600 0.026 0.000 1.150 93 S CA -0.731 57.505 58.200 0.060 0.000 0.944 93 S CB 1.519 64.739 63.200 0.034 0.000 1.071 93 S HN 0.751 nan 8.310 nan 0.000 0.479 94 E N 3.337 123.556 120.200 0.032 0.000 2.343 94 E HA 0.559 4.909 4.350 0.000 0.000 0.278 94 E C -1.523 175.103 176.600 0.042 0.000 0.910 94 E CA -0.611 55.803 56.400 0.023 0.000 0.757 94 E CB 1.524 31.240 29.700 0.026 0.000 1.218 94 E HN 0.679 nan 8.360 nan 0.000 0.435 95 I N 4.169 124.758 120.570 0.032 0.000 2.464 95 I HA 0.260 4.430 4.170 0.000 0.000 0.277 95 I C -0.724 175.430 176.117 0.062 0.000 1.040 95 I CA -0.851 60.487 61.300 0.064 0.000 1.153 95 I CB 1.423 39.431 38.000 0.013 0.000 1.274 95 I HN 0.231 nan 8.210 nan 0.000 0.469 96 V N 8.005 127.965 119.914 0.076 0.000 2.498 96 V HA 0.222 4.342 4.120 0.000 0.000 0.279 96 V C -1.783 174.346 176.094 0.059 0.000 1.048 96 V CA -1.305 61.026 62.300 0.051 0.000 0.967 96 V CB 1.035 32.881 31.823 0.038 0.000 0.988 96 V HN 0.547 nan 8.190 nan 0.000 0.473 97 P HA 0.454 nan 4.420 nan 0.000 0.219 97 P C -0.501 176.820 177.300 0.034 0.000 1.832 97 P CA 0.229 63.355 63.100 0.044 0.000 1.014 97 P CB 0.531 32.252 31.700 0.034 0.000 1.939 98 A N 0.900 123.739 122.820 0.032 0.000 2.588 98 A HA 0.744 5.064 4.320 0.000 0.000 0.290 98 A C -0.936 176.657 177.584 0.015 0.000 1.136 98 A CA -0.740 51.310 52.037 0.021 0.000 0.681 98 A CB 0.867 19.875 19.000 0.015 0.000 1.282 98 A HN 0.246 nan 8.150 nan 0.000 0.421 99 A N 0.003 122.827 122.820 0.007 0.000 2.477 99 A HA 0.545 4.865 4.320 0.000 0.000 0.246 99 A C 1.457 179.034 177.584 -0.011 0.000 1.078 99 A CA 0.545 52.581 52.037 -0.002 0.000 0.770 99 A CB -0.191 18.806 19.000 -0.005 0.000 1.011 99 A HN 2.310 nan 8.150 nan 0.000 0.494 100 A N 2.665 125.472 122.820 -0.022 0.000 1.873 100 A HA -0.095 4.225 4.320 0.000 0.000 0.218 100 A C 2.012 179.583 177.584 -0.021 0.000 1.193 100 A CA 2.291 54.308 52.037 -0.034 0.000 0.629 100 A CB -1.035 17.934 19.000 -0.051 0.000 0.826 100 A HN 0.915 nan 8.150 nan 0.000 0.447 101 V N 0.429 120.330 119.914 -0.022 0.000 2.244 101 V HA -0.145 3.975 4.120 0.000 0.000 0.244 101 V C -0.078 176.003 176.094 -0.021 0.000 1.042 101 V CA 2.409 64.695 62.300 -0.023 0.000 1.006 101 V CB -1.617 30.183 31.823 -0.038 0.000 0.641 101 V HN 0.380 nan 8.190 nan 0.000 0.446 102 P HA -0.179 nan 4.420 nan 0.000 0.216 102 P C 1.955 179.257 177.300 0.004 0.000 1.150 102 P CA 2.209 65.298 63.100 -0.019 0.000 0.843 102 P CB -0.170 31.518 31.700 -0.020 0.000 0.787 103 T N -1.489 113.068 114.554 0.004 0.000 2.770 103 T HA -0.063 4.287 4.350 0.000 0.000 0.263 103 T C 1.761 176.475 174.700 0.023 0.000 1.039 103 T CA 0.949 63.057 62.100 0.013 0.000 1.142 103 T CB -0.828 68.047 68.868 0.011 0.000 0.868 103 T HN -0.085 nan 8.240 nan 0.000 0.435 104 L N 0.735 121.970 121.223 0.020 0.000 2.093 104 L HA -0.021 4.319 4.340 0.000 0.000 0.208 104 L C 2.800 179.702 176.870 0.053 0.000 1.085 104 L CA 0.780 55.638 54.840 0.030 0.000 0.755 104 L CB -0.464 41.606 42.059 0.018 0.000 0.904 104 L HN 0.183 nan 8.230 nan 0.000 0.435 105 V N -0.062 119.888 119.914 0.059 0.000 2.343 105 V HA -0.327 3.793 4.120 0.000 0.000 0.247 105 V C 2.133 178.321 176.094 0.156 0.000 1.051 105 V CA 2.204 64.572 62.300 0.113 0.000 1.036 105 V CB -0.399 31.481 31.823 0.095 0.000 0.654 105 V HN 0.468 nan 8.190 nan 0.000 0.451 106 D N -0.584 119.868 120.400 0.087 0.000 2.117 106 D HA -0.158 4.482 4.640 0.000 0.000 0.198 106 D C 2.155 178.476 176.300 0.036 0.000 0.982 106 D CA 1.367 55.396 54.000 0.049 0.000 0.828 106 D CB -0.116 40.698 40.800 0.024 0.000 0.967 106 D HN 0.336 nan 8.370 nan 0.000 0.464 107 M N -0.129 119.498 119.600 0.045 0.000 2.374 107 M HA -0.081 4.399 4.480 0.000 0.000 0.264 107 M C 2.019 178.352 176.300 0.054 0.000 1.067 107 M CA 0.931 56.256 55.300 0.042 0.000 1.103 107 M CB -0.070 32.555 32.600 0.042 0.000 1.402 107 M HN 0.085 nan 8.290 nan 0.000 0.444 108 S N 0.165 115.913 115.700 0.082 0.000 2.474 108 S HA -0.067 4.403 4.470 0.000 0.000 0.235 108 S C 1.593 176.253 174.600 0.100 0.000 0.997 108 S CA 0.642 58.902 58.200 0.100 0.000 0.949 108 S CB -0.367 62.911 63.200 0.131 0.000 0.766 108 S HN 0.455 nan 8.310 nan 0.000 0.517 109 K N 1.047 121.478 120.400 0.052 0.000 2.280 109 K HA -0.009 4.311 4.320 0.000 0.000 0.202 109 K C 0.326 176.931 176.600 0.009 0.000 1.047 109 K CA 1.258 57.534 56.287 -0.019 0.000 0.942 109 K CB -0.050 32.371 32.500 -0.131 0.000 0.739 109 K HN 0.439 nan 8.250 nan 0.000 0.457 110 D N -0.358 120.057 120.400 0.024 0.000 2.623 110 D HA 0.172 4.812 4.640 0.000 0.000 0.252 110 D C -0.668 175.658 176.300 0.043 0.000 1.294 110 D CA 0.075 54.092 54.000 0.029 0.000 0.824 110 D CB 0.916 41.731 40.800 0.024 0.000 1.070 110 D HN 0.088 nan 8.370 nan 0.000 0.487 111 A N -0.186 122.665 122.820 0.052 0.000 2.354 111 A HA 0.552 4.872 4.320 0.000 0.000 0.321 111 A C 1.052 178.671 177.584 0.059 0.000 1.125 111 A CA -0.490 51.581 52.037 0.057 0.000 0.799 111 A CB 1.615 20.653 19.000 0.062 0.000 1.293 111 A HN -0.057 nan 8.150 nan 0.000 0.452 112 V N 0.018 119.967 119.914 0.059 0.000 2.374 112 V HA 0.122 4.242 4.120 0.000 0.000 0.241 112 V C 0.040 176.179 176.094 0.075 0.000 1.034 112 V CA 1.146 63.485 62.300 0.064 0.000 1.037 112 V CB -0.369 31.489 31.823 0.059 0.000 0.682 112 V HN 0.608 nan 8.190 nan 0.000 0.463 113 L N -0.233 121.041 121.223 0.085 0.000 2.388 113 L HA 0.642 4.982 4.340 0.000 0.000 0.264 113 L C -0.662 176.260 176.870 0.087 0.000 0.998 113 L CA -0.415 54.484 54.840 0.099 0.000 0.817 113 L CB 1.771 43.926 42.059 0.161 0.000 1.338 113 L HN 0.188 nan 8.230 nan 0.000 0.414 114 M N 3.652 123.289 119.600 0.062 0.000 2.114 114 M HA 0.642 5.123 4.480 0.000 0.000 0.332 114 M C -1.689 174.622 176.300 0.018 0.000 1.014 114 M CA -0.302 55.025 55.300 0.044 0.000 0.956 114 M CB 1.242 33.860 32.600 0.031 0.000 1.551 114 M HN 0.170 nan 8.290 nan 0.000 0.427 115 V N 6.547 126.480 119.914 0.033 0.000 2.409 115 V HA 0.845 4.965 4.120 0.000 0.000 0.291 115 V C -0.706 175.376 176.094 -0.019 0.000 1.020 115 V CA -0.600 61.698 62.300 -0.003 0.000 0.848 115 V CB 1.480 33.361 31.823 0.096 0.000 0.990 115 V HN 0.786 nan 8.190 nan 0.000 0.430 116 V N 1.778 121.648 119.914 -0.073 0.000 3.114 116 V HA 0.986 5.106 4.120 0.000 0.000 0.308 116 V C 0.407 176.435 176.094 -0.110 0.000 1.168 116 V CA -0.547 61.714 62.300 -0.065 0.000 1.015 116 V CB 1.538 33.328 31.823 -0.054 0.000 1.050 116 V HN 0.886 nan 8.190 nan 0.000 0.433 117 G N -0.582 108.168 108.800 -0.083 0.000 2.636 117 G HA2 0.308 4.268 3.960 0.000 0.000 0.246 117 G HA3 0.308 4.268 3.960 0.000 0.000 0.246 117 G C 0.999 175.819 174.900 -0.133 0.000 1.216 117 G CA 0.274 45.309 45.100 -0.108 0.000 0.854 117 G HN 1.768 nan 8.290 nan 0.000 0.572 118 C N 0.560 119.756 119.300 -0.174 0.000 2.507 118 C HA 0.472 4.932 4.460 0.000 0.000 0.280 118 C C 0.841 175.791 174.990 -0.067 0.000 1.345 118 C CA -0.210 58.714 59.018 -0.157 0.000 1.736 118 C CB -1.310 26.280 27.740 -0.251 0.000 2.060 118 C HN 0.423 nan 8.230 nan 0.000 0.498 119 L N 1.012 122.212 121.223 -0.038 0.000 2.362 119 L HA 0.670 5.010 4.340 0.000 0.000 0.271 119 L C 0.803 177.676 176.870 0.005 0.000 1.002 119 L CA 0.126 54.959 54.840 -0.012 0.000 0.818 119 L CB 1.885 43.944 42.059 0.000 0.000 1.298 119 L HN 0.424 nan 8.230 nan 0.000 0.420 120 G N -0.177 108.636 108.800 0.021 0.000 2.940 120 G HA2 0.276 4.236 3.960 0.000 0.000 0.164 120 G HA3 0.276 4.236 3.960 0.000 0.000 0.164 120 G C 0.817 175.757 174.900 0.066 0.000 1.326 120 G CA 0.436 45.560 45.100 0.039 0.000 1.020 120 G HN 0.613 nan 8.290 nan 0.000 0.586 121 S N -1.361 114.388 115.700 0.082 0.000 2.446 121 S HA 0.118 4.588 4.470 0.000 0.000 0.225 121 S C 1.837 176.502 174.600 0.109 0.000 1.016 121 S CA 0.970 59.230 58.200 0.101 0.000 0.943 121 S CB 0.041 63.313 63.200 0.120 0.000 0.786 121 S HN 0.857 nan 8.310 nan 0.000 0.508 122 G N 2.882 111.749 108.800 0.113 0.000 3.496 122 G HA2 0.288 4.248 3.960 0.000 0.000 0.273 122 G HA3 0.288 4.248 3.960 0.000 0.000 0.273 122 G C 0.257 175.302 174.900 0.242 0.000 1.279 122 G CA -0.894 44.295 45.100 0.149 0.000 1.041 122 G HN 0.664 nan 8.290 nan 0.000 0.539 123 R N -0.369 120.257 120.500 0.210 0.000 2.532 123 R HA 0.705 5.045 4.340 0.000 0.000 0.272 123 R C -0.654 175.867 176.300 0.368 0.000 1.032 123 R CA -0.855 55.365 56.100 0.200 0.000 1.089 123 R CB 1.149 31.498 30.300 0.082 0.000 1.098 123 R HN 0.245 nan 8.270 nan 0.000 0.526 124 W N -0.579 120.728 121.300 0.012 0.000 3.146 124 W HA 0.304 4.964 4.660 0.000 0.000 0.319 124 W C -2.556 173.968 176.519 0.008 0.000 1.258 124 W CA -2.757 54.594 57.345 0.010 0.000 1.189 124 W CB -0.633 28.831 29.460 0.008 0.000 1.412 124 W HN 0.392 nan 8.180 nan 0.000 0.567 125 P HA -0.282 nan 4.420 nan 0.000 0.229 125 P C 1.803 179.039 177.300 -0.105 0.000 1.147 125 P CA 3.885 67.009 63.100 0.041 0.000 0.949 125 P CB -0.505 31.266 31.700 0.119 0.000 0.786 126 G N -0.595 108.055 108.800 -0.251 0.000 2.414 126 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 126 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 126 G C 0.755 175.426 174.900 -0.382 0.000 1.188 126 G CA 0.230 45.126 45.100 -0.341 0.000 0.783 126 G HN 0.293 nan 8.290 nan 0.000 0.537 127 R N 0.140 120.287 120.500 -0.588 0.000 2.784 127 R HA 0.363 4.703 4.340 0.000 0.000 0.266 127 R C 0.783 176.946 176.300 -0.228 0.000 1.044 127 R CA 0.462 56.312 56.100 -0.417 0.000 1.151 127 R CB 0.385 30.390 30.300 -0.491 0.000 1.037 127 R HN 0.399 nan 8.270 nan 0.000 0.478 128 L N -1.396 119.734 121.223 -0.154 0.000 3.386 128 L HA 0.468 4.808 4.340 0.000 0.000 0.307 128 L C -0.907 175.931 176.870 -0.054 0.000 1.235 128 L CA -0.285 54.503 54.840 -0.087 0.000 1.056 128 L CB 0.753 42.768 42.059 -0.072 0.000 1.453 128 L HN 0.330 nan 8.230 nan 0.000 0.615 129 L N 1.309 122.490 121.223 -0.069 0.000 2.676 129 L HA 0.798 5.138 4.340 0.000 0.000 0.262 129 L C 0.205 177.047 176.870 -0.048 0.000 0.932 129 L CA -0.048 54.763 54.840 -0.049 0.000 0.932 129 L CB 1.830 43.864 42.059 -0.041 0.000 1.355 129 L HN 0.134 nan 8.230 nan 0.000 0.421 130 G N 0.831 109.611 108.800 -0.034 0.000 2.616 130 G HA2 0.389 4.349 3.960 0.000 0.000 0.268 130 G HA3 0.389 4.349 3.960 0.000 0.000 0.268 130 G C 0.853 175.748 174.900 -0.008 0.000 1.213 130 G CA 0.220 45.311 45.100 -0.015 0.000 0.926 130 G HN 0.814 nan 8.290 nan 0.000 0.523 131 S N -1.092 114.612 115.700 0.007 0.000 2.402 131 S HA -0.131 4.339 4.470 0.000 0.000 0.229 131 S C 2.168 176.770 174.600 0.004 0.000 1.021 131 S CA 1.283 59.489 58.200 0.009 0.000 0.974 131 S CB -0.266 62.945 63.200 0.017 0.000 0.800 131 S HN 0.262 nan 8.310 nan 0.000 0.484 132 V N 3.050 122.962 119.914 -0.003 0.000 2.283 132 V HA -0.138 3.982 4.120 0.000 0.000 0.243 132 V C 3.139 179.226 176.094 -0.012 0.000 1.039 132 V CA 1.898 64.193 62.300 -0.010 0.000 1.016 132 V CB -1.315 30.497 31.823 -0.018 0.000 0.650 132 V HN 0.758 nan 8.190 nan 0.000 0.449 133 S N 0.084 115.769 115.700 -0.024 0.000 2.370 133 S HA -0.261 4.209 4.470 0.000 0.000 0.226 133 S C 2.182 176.766 174.600 -0.026 0.000 1.033 133 S CA 1.903 60.080 58.200 -0.038 0.000 1.011 133 S CB -0.806 62.358 63.200 -0.060 0.000 0.852 133 S HN 0.529 nan 8.310 nan 0.000 0.457 134 S N 1.946 117.637 115.700 -0.015 0.000 2.356 134 S HA 0.010 4.480 4.470 0.000 0.000 0.223 134 S C 2.089 176.706 174.600 0.029 0.000 1.032 134 S CA 1.472 59.670 58.200 -0.003 0.000 1.005 134 S CB -1.315 61.885 63.200 -0.000 0.000 0.867 134 S HN 0.721 nan 8.310 nan 0.000 0.449 135 G N 1.055 109.886 108.800 0.052 0.000 2.408 135 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 135 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 135 G C 1.370 176.363 174.900 0.155 0.000 1.150 135 G CA 0.804 45.982 45.100 0.129 0.000 0.776 135 G HN 0.469 nan 8.290 nan 0.000 0.542 136 L N -0.046 121.212 121.223 0.058 0.000 2.093 136 L HA 0.172 4.512 4.340 0.000 0.000 0.208 136 L C 2.524 179.397 176.870 0.005 0.000 1.085 136 L CA 0.872 55.733 54.840 0.034 0.000 0.755 136 L CB -0.618 41.443 42.059 0.003 0.000 0.904 136 L HN 0.109 nan 8.230 nan 0.000 0.435 137 L N -0.811 120.402 121.223 -0.016 0.000 2.265 137 L HA -0.130 4.210 4.340 0.000 0.000 0.215 137 L C 2.400 179.218 176.870 -0.086 0.000 1.117 137 L CA 1.560 56.369 54.840 -0.052 0.000 0.782 137 L CB -0.562 41.464 42.059 -0.054 0.000 0.914 137 L HN 0.251 nan 8.230 nan 0.000 0.441 138 R N -2.963 117.485 120.500 -0.088 0.000 2.282 138 R HA 0.134 4.474 4.340 0.000 0.000 0.195 138 R C 1.021 177.010 176.300 -0.518 0.000 0.909 138 R CA 0.333 56.266 56.100 -0.278 0.000 1.039 138 R CB 0.232 30.356 30.300 -0.294 0.000 1.015 138 R HN 0.427 nan 8.270 nan 0.000 0.513 139 H N -1.077 117.931 119.070 -0.103 0.000 3.643 139 H HA 0.335 4.891 4.556 0.000 0.000 0.256 139 H C 0.097 175.271 175.328 -0.256 0.000 1.107 139 H CA 0.060 56.016 56.048 -0.153 0.000 1.175 139 H CB 0.647 30.357 29.762 -0.087 0.000 1.519 139 H HN 0.074 nan 8.280 nan 0.000 0.565 140 A N 0.698 123.481 122.820 -0.061 0.000 2.555 140 A HA -0.058 4.262 4.320 0.000 0.000 0.233 140 A C -0.137 177.341 177.584 -0.175 0.000 1.060 140 A CA 0.311 52.312 52.037 -0.059 0.000 0.759 140 A CB -0.002 18.993 19.000 -0.008 0.000 0.995 140 A HN 0.601 nan 8.150 nan 0.000 0.506 141 H N -0.384 118.706 119.070 0.033 0.000 2.519 141 H HA 0.327 4.883 4.556 0.000 0.000 0.289 141 H C 0.284 175.626 175.328 0.024 0.000 1.040 141 H CA 0.623 56.687 56.048 0.027 0.000 1.165 141 H CB 0.081 29.861 29.762 0.030 0.000 1.462 141 H HN 0.873 nan 8.280 nan 0.000 0.555 142 C N -3.298 116.055 119.300 0.088 0.000 3.288 142 C HA 0.526 4.986 4.460 0.000 0.000 0.318 142 C C -2.871 172.137 174.990 0.030 0.000 1.356 142 C CA -2.634 56.422 59.018 0.065 0.000 1.359 142 C CB 1.867 29.652 27.740 0.076 0.000 1.688 142 C HN -0.026 nan 8.230 nan 0.000 0.467 143 P HA 0.191 nan 4.420 nan 0.000 0.263 143 P C -0.630 176.669 177.300 -0.001 0.000 1.175 143 P CA 0.364 63.469 63.100 0.009 0.000 0.761 143 P CB 0.306 32.022 31.700 0.026 0.000 0.794 144 V N 4.819 124.714 119.914 -0.033 0.000 2.417 144 V HA 0.234 4.355 4.120 0.000 0.000 0.291 144 V C 0.106 176.137 176.094 -0.106 0.000 1.024 144 V CA -0.607 61.661 62.300 -0.054 0.000 0.861 144 V CB 2.086 33.875 31.823 -0.058 0.000 0.985 144 V HN 0.186 nan 8.190 nan 0.000 0.436 145 V N 5.979 125.804 119.914 -0.148 0.000 2.350 145 V HA 0.443 4.563 4.120 0.000 0.000 0.276 145 V C -0.054 175.851 176.094 -0.315 0.000 1.028 145 V CA -0.502 61.619 62.300 -0.298 0.000 0.860 145 V CB 1.423 32.945 31.823 -0.501 0.000 0.990 145 V HN 0.564 nan 8.190 nan 0.000 0.453 146 I N 6.153 126.527 120.570 -0.327 0.000 2.315 146 I HA 0.446 4.616 4.170 0.000 0.000 0.291 146 I C -0.215 175.598 176.117 -0.507 0.000 1.006 146 I CA -0.282 60.806 61.300 -0.355 0.000 1.265 146 I CB 1.451 39.276 38.000 -0.292 0.000 1.387 146 I HN 0.432 nan 8.210 nan 0.000 0.475 147 I N 6.391 126.664 120.570 -0.494 0.000 2.493 147 I HA 0.335 4.505 4.170 0.000 0.000 0.298 147 I C 0.214 176.025 176.117 -0.510 0.000 0.998 147 I CA -0.319 60.709 61.300 -0.454 0.000 1.137 147 I CB 1.295 39.139 38.000 -0.261 0.000 1.310 147 I HN 0.382 nan 8.210 nan 0.000 0.445 148 H N 4.015 123.036 119.070 -0.081 0.000 2.529 148 H HA 0.264 4.820 4.556 0.000 0.000 0.348 148 H C -0.464 174.849 175.328 -0.025 0.000 1.152 148 H CA -0.683 55.335 56.048 -0.050 0.000 1.202 148 H CB 1.561 31.292 29.762 -0.052 0.000 1.562 148 H HN 0.572 nan 8.280 nan 0.000 0.515 149 D N 0.531 120.989 120.400 0.097 0.000 2.396 149 D HA -0.064 4.576 4.640 0.000 0.000 0.255 149 D C 0.438 176.775 176.300 0.061 0.000 1.224 149 D CA 0.330 54.368 54.000 0.062 0.000 0.894 149 D CB -0.088 40.741 40.800 0.048 0.000 0.939 149 D HN 0.633 nan 8.370 nan 0.000 0.506 150 E N -0.411 119.833 120.200 0.073 0.000 2.702 150 E HA 0.038 4.388 4.350 0.000 0.000 0.225 150 E C -0.538 176.092 176.600 0.050 0.000 0.942 150 E CA -0.533 55.895 56.400 0.046 0.000 1.210 150 E CB 0.597 30.309 29.700 0.021 0.000 1.143 150 E HN 0.100 nan 8.360 nan 0.000 0.544 151 D N 1.593 122.039 120.400 0.077 0.000 2.443 151 D HA 0.063 4.703 4.640 0.000 0.000 0.239 151 D C -0.255 176.093 176.300 0.079 0.000 1.136 151 D CA 0.514 54.562 54.000 0.079 0.000 0.879 151 D CB 1.099 41.954 40.800 0.091 0.000 1.195 151 D HN -0.192 nan 8.370 nan 0.000 0.443 152 S N 0.934 116.681 115.700 0.078 0.000 2.439 152 S HA 0.267 4.737 4.470 0.000 0.000 0.282 152 S C 1.015 175.689 174.600 0.122 0.000 1.170 152 S CA -0.678 57.571 58.200 0.082 0.000 1.054 152 S CB 0.969 64.206 63.200 0.061 0.000 0.956 152 S HN 0.279 nan 8.310 nan 0.000 0.490 153 V N 3.344 123.334 119.914 0.126 0.000 3.431 153 V HA 0.041 4.161 4.120 0.000 0.000 0.255 153 V C 1.786 177.938 176.094 0.097 0.000 1.403 153 V CA 0.093 62.486 62.300 0.155 0.000 1.101 153 V CB -0.111 31.842 31.823 0.216 0.000 0.891 153 V HN 0.655 nan 8.190 nan 0.000 0.446 154 M N 0.473 120.120 119.600 0.079 0.000 2.077 154 M HA 0.101 4.581 4.480 0.000 0.000 0.261 154 M C -1.129 175.215 176.300 0.073 0.000 1.070 154 M CA 1.232 56.567 55.300 0.060 0.000 1.125 154 M CB -2.221 30.408 32.600 0.048 0.000 1.339 154 M HN 0.210 nan 8.290 nan 0.000 0.409 155 P HA -0.044 nan 4.420 nan 0.000 0.261 155 P C -0.458 176.912 177.300 0.116 0.000 1.183 155 P CA 0.897 64.041 63.100 0.074 0.000 0.761 155 P CB 0.072 31.801 31.700 0.049 0.000 0.785 156 H N 3.131 122.203 119.070 0.004 0.000 2.806 156 H HA 0.423 4.979 4.556 0.000 0.000 0.367 156 H C -2.432 172.895 175.328 -0.001 0.000 1.136 156 H CA -1.886 54.160 56.048 -0.002 0.000 1.178 156 H CB 1.714 31.470 29.762 -0.010 0.000 1.718 156 H HN 0.263 nan 8.280 nan 0.000 0.540 157 P HA 0.169 nan 4.420 nan 0.000 0.285 157 P C -0.842 176.290 177.300 -0.280 0.000 1.259 157 P CA -0.696 61.883 63.100 -0.868 0.000 0.794 157 P CB 1.104 32.347 31.700 -0.762 0.000 0.940 158 Q N 2.095 121.807 119.800 -0.146 0.000 2.296 158 Q HA 0.015 4.355 4.340 0.000 0.000 0.263 158 Q C 1.152 177.123 176.000 -0.049 0.000 1.026 158 Q CA 0.124 55.899 55.803 -0.046 0.000 0.912 158 Q CB 0.766 29.514 28.738 0.017 0.000 1.198 158 Q HN 0.374 nan 8.270 nan 0.000 0.407 159 Q N 2.994 122.769 119.800 -0.041 0.000 2.331 159 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 159 Q C -0.002 175.988 176.000 -0.016 0.000 0.944 159 Q CA 0.705 56.489 55.803 -0.033 0.000 0.892 159 Q CB -0.222 28.497 28.738 -0.031 0.000 0.983 159 Q HN 0.568 nan 8.270 nan 0.000 0.482 160 A N 4.438 127.254 122.820 -0.008 0.000 2.565 160 A HA 0.267 4.587 4.320 0.000 0.000 0.237 160 A C -2.009 175.573 177.584 -0.003 0.000 1.053 160 A CA -0.782 51.253 52.037 -0.003 0.000 0.755 160 A CB -0.287 18.715 19.000 0.005 0.000 0.980 160 A HN 0.242 nan 8.150 nan 0.000 0.506 161 P HA 0.304 nan 4.420 nan 0.000 0.289 161 P C -0.676 176.607 177.300 -0.029 0.000 1.299 161 P CA -0.357 62.730 63.100 -0.022 0.000 0.766 161 P CB 0.578 32.261 31.700 -0.030 0.000 1.226 162 V N 1.062 120.942 119.914 -0.057 0.000 2.370 162 V HA 0.187 4.307 4.120 0.000 0.000 0.283 162 V C 0.342 176.369 176.094 -0.112 0.000 1.023 162 V CA -0.580 61.675 62.300 -0.075 0.000 0.857 162 V CB 0.786 32.549 31.823 -0.099 0.000 0.985 162 V HN 0.345 nan 8.190 nan 0.000 0.443 163 L N 6.935 128.105 121.223 -0.088 0.000 2.292 163 L HA 0.752 5.092 4.340 0.000 0.000 0.284 163 L C -0.441 176.359 176.870 -0.117 0.000 1.065 163 L CA 0.217 54.999 54.840 -0.095 0.000 0.806 163 L CB 1.601 43.622 42.059 -0.064 0.000 1.175 163 L HN 0.473 nan 8.230 nan 0.000 0.431 164 V N 4.764 124.595 119.914 -0.139 0.000 2.709 164 V HA 0.853 4.973 4.120 0.000 0.000 0.308 164 V C -0.047 175.985 176.094 -0.105 0.000 1.062 164 V CA -0.057 62.156 62.300 -0.146 0.000 0.901 164 V CB 1.904 33.590 31.823 -0.229 0.000 1.003 164 V HN 0.926 nan 8.190 nan 0.000 0.425 165 G N 5.443 114.193 108.800 -0.083 0.000 2.319 165 G HA2 0.580 4.540 3.960 0.000 0.000 0.308 165 G HA3 0.580 4.540 3.960 0.000 0.000 0.308 165 G C -0.888 173.991 174.900 -0.035 0.000 1.117 165 G CA -0.332 44.738 45.100 -0.050 0.000 0.903 165 G HN 0.918 nan 8.290 nan 0.000 0.436 166 V N 2.392 122.315 119.914 0.015 0.000 2.667 166 V HA 0.549 4.669 4.120 0.000 0.000 0.308 166 V C 0.080 176.271 176.094 0.163 0.000 1.048 166 V CA -0.573 61.751 62.300 0.041 0.000 0.928 166 V CB 2.047 33.879 31.823 0.015 0.000 1.004 166 V HN 0.854 nan 8.190 nan 0.000 0.444 167 D N 0.497 120.973 120.400 0.126 0.000 2.523 167 D HA 0.221 4.861 4.640 0.000 0.000 0.269 167 D C 1.048 177.410 176.300 0.104 0.000 1.374 167 D CA 0.640 54.753 54.000 0.188 0.000 0.820 167 D CB 0.643 41.493 40.800 0.083 0.000 1.211 167 D HN 1.070 nan 8.370 nan 0.000 0.502 168 G N 0.782 109.616 108.800 0.058 0.000 2.241 168 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 168 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 168 G C 0.510 175.434 174.900 0.040 0.000 0.998 168 G CA 0.432 45.557 45.100 0.042 0.000 0.621 168 G HN 1.002 nan 8.290 nan 0.000 0.519 169 S N 0.623 116.341 115.700 0.030 0.000 2.589 169 S HA 0.550 5.020 4.470 0.000 0.000 0.265 169 S C 1.867 176.483 174.600 0.027 0.000 1.342 169 S CA 0.914 59.126 58.200 0.019 0.000 1.005 169 S CB 1.526 64.727 63.200 0.001 0.000 0.909 169 S HN 1.697 nan 8.310 nan 0.000 0.555 170 S N 1.474 117.189 115.700 0.025 0.000 2.368 170 S HA -0.110 4.360 4.470 0.000 0.000 0.225 170 S C 2.002 176.619 174.600 0.028 0.000 1.030 170 S CA 0.808 59.030 58.200 0.035 0.000 0.999 170 S CB -1.327 61.891 63.200 0.030 0.000 0.844 170 S HN 1.182 nan 8.310 nan 0.000 0.459 171 A N 0.952 123.776 122.820 0.007 0.000 2.070 171 A HA 0.047 4.367 4.320 0.000 0.000 0.220 171 A C 2.374 179.952 177.584 -0.010 0.000 1.159 171 A CA 1.648 53.681 52.037 -0.007 0.000 0.656 171 A CB -1.062 17.922 19.000 -0.027 0.000 0.800 171 A HN 0.583 nan 8.150 nan 0.000 0.453 172 S N -1.149 114.547 115.700 -0.006 0.000 2.446 172 S HA -0.063 4.407 4.470 0.000 0.000 0.225 172 S C 1.914 176.500 174.600 -0.022 0.000 1.016 172 S CA 0.845 59.034 58.200 -0.018 0.000 0.943 172 S CB -0.256 62.941 63.200 -0.005 0.000 0.786 172 S HN 0.542 nan 8.310 nan 0.000 0.508 173 E N 1.342 121.557 120.200 0.025 0.000 2.051 173 E HA -0.090 4.260 4.350 0.000 0.000 0.192 173 E C 2.068 178.697 176.600 0.048 0.000 0.991 173 E CA 0.716 57.160 56.400 0.072 0.000 0.799 173 E CB -0.562 29.235 29.700 0.162 0.000 0.748 173 E HN 0.467 nan 8.360 nan 0.000 0.449 174 L N 0.506 121.759 121.223 0.049 0.000 2.012 174 L HA -0.236 4.104 4.340 0.000 0.000 0.210 174 L C 2.384 179.247 176.870 -0.011 0.000 1.073 174 L CA 1.556 56.423 54.840 0.045 0.000 0.748 174 L CB -0.339 41.742 42.059 0.036 0.000 0.891 174 L HN 0.077 nan 8.230 nan 0.000 0.431 175 A N -1.001 121.791 122.820 -0.046 0.000 1.940 175 A HA -0.233 4.087 4.320 0.000 0.000 0.219 175 A C 2.202 179.692 177.584 -0.157 0.000 1.176 175 A CA 2.383 54.369 52.037 -0.084 0.000 0.631 175 A CB -0.974 17.976 19.000 -0.083 0.000 0.814 175 A HN 0.515 nan 8.150 nan 0.000 0.446 176 T N 0.361 114.776 114.554 -0.233 0.000 2.674 176 T HA -0.017 4.333 4.350 0.000 0.000 0.265 176 T C 2.287 176.708 174.700 -0.464 0.000 1.039 176 T CA 1.701 63.536 62.100 -0.443 0.000 1.150 176 T CB -0.627 67.831 68.868 -0.684 0.000 0.864 176 T HN 0.634 nan 8.240 nan 0.000 0.427 177 A N 1.510 124.109 122.820 -0.369 0.000 1.884 177 A HA -0.140 4.180 4.320 0.000 0.000 0.219 177 A C 2.321 179.916 177.584 0.019 0.000 1.197 177 A CA 1.733 53.754 52.037 -0.027 0.000 0.637 177 A CB -1.039 18.116 19.000 0.258 0.000 0.827 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 I N -0.383 120.180 120.570 -0.011 0.000 2.208 178 I HA -0.324 3.846 4.170 0.000 0.000 0.245 178 I C 2.983 179.069 176.117 -0.051 0.000 1.097 178 I CA 1.179 62.481 61.300 0.003 0.000 1.363 178 I CB -0.461 37.540 38.000 0.001 0.000 1.051 178 I HN 0.392 nan 8.210 nan 0.000 0.413 179 A N 0.685 123.413 122.820 -0.154 0.000 1.902 179 A HA -0.200 4.120 4.320 0.000 0.000 0.217 179 A C 2.089 179.482 177.584 -0.320 0.000 1.181 179 A CA 1.602 53.488 52.037 -0.253 0.000 0.623 179 A CB -0.879 17.891 19.000 -0.382 0.000 0.818 179 A HN 0.310 nan 8.150 nan 0.000 0.443 180 F N 0.186 119.937 119.950 -0.331 0.000 2.098 180 F HA -0.113 4.414 4.527 0.000 0.000 0.294 180 F C 2.289 177.845 175.800 -0.406 0.000 1.107 180 F CA 1.534 59.231 58.000 -0.504 0.000 1.234 180 F CB -0.403 38.056 39.000 -0.901 0.000 1.002 180 F HN 0.318 nan 8.300 nan 0.000 0.472 181 D N 0.574 120.954 120.400 -0.033 0.000 2.126 181 D HA -0.269 4.372 4.640 0.000 0.000 0.190 181 D C 2.013 178.383 176.300 0.117 0.000 1.001 181 D CA 1.785 55.881 54.000 0.160 0.000 0.841 181 D CB -0.178 40.728 40.800 0.177 0.000 0.949 181 D HN 0.265 nan 8.370 nan 0.000 0.446 182 E N -0.164 120.068 120.200 0.053 0.000 2.204 182 E HA -0.029 4.321 4.350 0.000 0.000 0.194 182 E C 1.819 178.440 176.600 0.035 0.000 0.989 182 E CA 1.234 57.664 56.400 0.049 0.000 0.824 182 E CB -0.318 29.413 29.700 0.052 0.000 0.756 182 E HN 0.343 nan 8.360 nan 0.000 0.477 183 A N 0.015 122.837 122.820 0.003 0.000 1.872 183 A HA -0.125 4.195 4.320 0.000 0.000 0.214 183 A C 2.343 179.971 177.584 0.073 0.000 1.187 183 A CA 1.771 53.809 52.037 0.002 0.000 0.614 183 A CB -0.837 18.115 19.000 -0.080 0.000 0.826 183 A HN 0.393 nan 8.150 nan 0.000 0.442 184 S N 0.074 115.862 115.700 0.147 0.000 2.368 184 S HA -0.176 4.294 4.470 0.000 0.000 0.224 184 S C 2.025 176.707 174.600 0.136 0.000 1.029 184 S CA 1.160 59.480 58.200 0.200 0.000 0.988 184 S CB -0.528 62.894 63.200 0.369 0.000 0.838 184 S HN 0.565 nan 8.310 nan 0.000 0.462 185 R N 1.091 121.665 120.500 0.123 0.000 2.105 185 R HA 0.079 4.419 4.340 0.000 0.000 0.239 185 R C 2.634 178.966 176.300 0.053 0.000 1.135 185 R CA 1.523 57.671 56.100 0.079 0.000 0.967 185 R CB -0.262 30.076 30.300 0.064 0.000 0.861 185 R HN 0.444 nan 8.270 nan 0.000 0.442 186 R N 0.217 120.745 120.500 0.048 0.000 2.275 186 R HA 0.024 4.364 4.340 0.000 0.000 0.199 186 R C 0.297 176.620 176.300 0.039 0.000 0.989 186 R CA 0.043 56.165 56.100 0.037 0.000 1.016 186 R CB -0.222 30.095 30.300 0.027 0.000 0.918 186 R HN 0.341 nan 8.270 nan 0.000 0.473 187 N N 0.590 119.321 118.700 0.051 0.000 2.727 187 N HA -0.159 4.581 4.740 0.000 0.000 0.251 187 N C -1.184 174.345 175.510 0.032 0.000 1.040 187 N CA 0.319 53.398 53.050 0.048 0.000 0.712 187 N CB -0.474 38.037 38.487 0.039 0.000 0.912 187 N HN -0.066 nan 8.380 nan 0.000 0.545 188 V N -0.661 119.272 119.914 0.032 0.000 3.156 188 V HA 0.497 4.617 4.120 0.000 0.000 0.311 188 V C 0.190 176.294 176.094 0.018 0.000 1.208 188 V CA -0.932 61.377 62.300 0.016 0.000 1.063 188 V CB 1.816 33.641 31.823 0.003 0.000 1.098 188 V HN 0.038 nan 8.190 nan 0.000 0.452 189 D N 0.660 121.062 120.400 0.003 0.000 2.387 189 D HA 0.585 5.225 4.640 0.000 0.000 0.251 189 D C -0.697 175.574 176.300 -0.047 0.000 1.141 189 D CA -0.082 53.917 54.000 -0.002 0.000 0.987 189 D CB 1.974 42.775 40.800 0.002 0.000 1.116 189 D HN 0.475 nan 8.370 nan 0.000 0.491 190 L N 0.228 121.406 121.223 -0.074 0.000 2.385 190 L HA 0.432 4.772 4.340 0.000 0.000 0.273 190 L C -1.456 175.334 176.870 -0.133 0.000 0.990 190 L CA -0.672 54.063 54.840 -0.175 0.000 0.821 190 L CB 1.766 43.596 42.059 -0.382 0.000 1.279 190 L HN 0.025 nan 8.230 nan 0.000 0.412 191 V N 4.898 124.731 119.914 -0.134 0.000 2.313 191 V HA 0.585 4.705 4.120 0.000 0.000 0.278 191 V C 0.386 176.414 176.094 -0.109 0.000 1.017 191 V CA -0.446 61.801 62.300 -0.089 0.000 0.823 191 V CB 1.155 32.944 31.823 -0.057 0.000 1.010 191 V HN 0.849 nan 8.190 nan 0.000 0.443 192 A N 6.034 128.801 122.820 -0.088 0.000 2.320 192 A HA 0.800 5.120 4.320 0.000 0.000 0.287 192 A C -0.692 176.887 177.584 -0.009 0.000 1.181 192 A CA -0.288 51.705 52.037 -0.074 0.000 0.831 192 A CB 0.617 19.585 19.000 -0.054 0.000 1.102 192 A HN 0.899 nan 8.150 nan 0.000 0.513 193 L N 3.556 124.780 121.223 0.002 0.000 2.385 193 L HA 0.541 4.881 4.340 0.000 0.000 0.273 193 L C -0.767 176.164 176.870 0.103 0.000 0.990 193 L CA -0.495 54.371 54.840 0.044 0.000 0.821 193 L CB 1.615 43.678 42.059 0.006 0.000 1.279 193 L HN 0.878 nan 8.230 nan 0.000 0.412 194 H N 4.620 123.711 119.070 0.036 0.000 2.689 194 H HA 0.582 5.138 4.556 0.000 0.000 0.346 194 H C -1.403 173.979 175.328 0.090 0.000 1.037 194 H CA -0.596 55.484 56.048 0.054 0.000 1.234 194 H CB 2.079 31.887 29.762 0.078 0.000 1.572 194 H HN 0.818 nan 8.280 nan 0.000 0.524 195 A N 4.608 127.151 122.820 -0.463 0.000 2.269 195 A HA 0.051 4.371 4.320 0.000 0.000 0.302 195 A C 0.714 177.970 177.584 -0.547 0.000 1.266 195 A CA -0.705 51.122 52.037 -0.349 0.000 0.894 195 A CB -0.139 18.706 19.000 -0.259 0.000 1.147 195 A HN 0.977 nan 8.150 nan 0.000 0.537 196 W N 3.578 124.717 121.300 -0.268 0.000 2.318 196 W HA -0.124 4.536 4.660 0.000 0.000 0.313 196 W C 0.968 177.436 176.519 -0.084 0.000 1.221 196 W CA 2.088 59.430 57.345 -0.005 0.000 1.266 196 W CB 0.109 29.711 29.460 0.236 0.000 1.150 196 W HN 0.561 nan 8.180 nan 0.000 0.496 197 S N 0.373 115.872 115.700 -0.335 0.000 2.454 197 S HA 0.183 4.653 4.470 0.000 0.000 0.306 197 S C 0.537 174.921 174.600 -0.359 0.000 1.100 197 S CA -0.593 57.282 58.200 -0.541 0.000 1.087 197 S CB 1.082 63.929 63.200 -0.587 0.000 1.019 197 S HN 0.104 nan 8.310 nan 0.000 0.480 198 D N 2.361 122.570 120.400 -0.319 0.000 2.183 198 D HA 0.027 4.667 4.640 0.000 0.000 0.203 198 D C 0.587 176.749 176.300 -0.231 0.000 0.969 198 D CA 0.904 54.765 54.000 -0.233 0.000 0.842 198 D CB -0.019 40.675 40.800 -0.177 0.000 0.957 198 D HN 0.342 nan 8.370 nan 0.000 0.484 199 V N 1.712 121.458 119.914 -0.281 0.000 2.607 199 V HA 0.030 4.150 4.120 0.000 0.000 0.289 199 V C 0.425 176.277 176.094 -0.402 0.000 1.053 199 V CA -0.814 61.307 62.300 -0.299 0.000 0.996 199 V CB 1.657 33.299 31.823 -0.300 0.000 0.995 199 V HN -0.006 nan 8.190 nan 0.000 0.476 200 D N 3.059 123.238 120.400 -0.368 0.000 2.358 200 D HA 0.089 4.729 4.640 0.000 0.000 0.258 200 D C 0.484 176.373 176.300 -0.685 0.000 1.223 200 D CA 0.050 53.819 54.000 -0.385 0.000 0.886 200 D CB 1.427 42.090 40.800 -0.229 0.000 1.120 200 D HN 0.449 nan 8.370 nan 0.000 0.482 201 V N 1.401 120.917 119.914 -0.663 0.000 3.043 201 V HA 0.174 4.294 4.120 0.000 0.000 0.357 201 V C 1.403 177.357 176.094 -0.232 0.000 1.372 201 V CA -0.365 61.402 62.300 -0.888 0.000 1.214 201 V CB 0.121 31.474 31.823 -0.782 0.000 1.224 201 V HN 0.291 nan 8.190 nan 0.000 0.507 202 S N 1.118 116.740 115.700 -0.130 0.000 2.442 202 S HA -0.126 4.344 4.470 0.000 0.000 0.236 202 S C 1.667 176.336 174.600 0.115 0.000 1.007 202 S CA 2.037 60.230 58.200 -0.011 0.000 0.965 202 S CB 0.018 63.199 63.200 -0.031 0.000 0.773 202 S HN 0.782 nan 8.310 nan 0.000 0.504 203 E N -0.343 120.020 120.200 0.270 0.000 2.473 203 E HA 0.115 4.465 4.350 0.000 0.000 0.204 203 E C -0.183 176.630 176.600 0.356 0.000 0.994 203 E CA -0.418 56.148 56.400 0.277 0.000 0.945 203 E CB 0.156 29.999 29.700 0.239 0.000 0.990 203 E HN 0.420 nan 8.360 nan 0.000 0.493 204 W N 1.713 123.023 121.300 0.016 0.000 2.377 204 W HA -0.042 4.618 4.660 0.000 0.000 0.341 204 W C -1.361 175.180 176.519 0.037 0.000 1.240 204 W CA -0.913 56.451 57.345 0.032 0.000 1.311 204 W CB 0.520 30.012 29.460 0.054 0.000 1.175 204 W HN 0.189 nan 8.180 nan 0.000 0.571 205 P HA 0.020 nan 4.420 nan 0.000 0.210 205 P C 0.940 178.309 177.300 0.116 0.000 1.173 205 P CA 0.800 63.956 63.100 0.092 0.000 0.898 205 P CB -0.007 31.702 31.700 0.015 0.000 0.758 206 G N 1.709 110.572 108.800 0.106 0.000 3.284 206 G HA2 0.425 4.385 3.960 0.000 0.000 0.251 206 G HA3 0.425 4.385 3.960 0.000 0.000 0.251 206 G C 0.245 175.234 174.900 0.150 0.000 0.913 206 G CA -0.203 44.961 45.100 0.107 0.000 1.947 206 G HN 0.367 nan 8.290 nan 0.000 0.635 207 I N -1.366 119.301 120.570 0.161 0.000 2.548 207 I HA 0.397 4.567 4.170 0.000 0.000 0.287 207 I C -1.322 174.870 176.117 0.125 0.000 1.103 207 I CA -1.276 60.119 61.300 0.159 0.000 1.049 207 I CB 2.558 40.695 38.000 0.228 0.000 1.232 207 I HN 0.065 nan 8.210 nan 0.000 0.429 208 D N 6.224 126.675 120.400 0.085 0.000 2.329 208 D HA 0.025 4.665 4.640 0.000 0.000 0.232 208 D C 0.245 176.597 176.300 0.087 0.000 1.088 208 D CA -0.681 53.366 54.000 0.078 0.000 0.835 208 D CB 1.669 42.488 40.800 0.031 0.000 1.078 208 D HN 1.008 nan 8.370 nan 0.000 0.495 209 W N 3.592 124.838 121.300 -0.089 0.000 2.379 209 W HA -0.076 4.584 4.660 0.000 0.000 0.307 209 W C -1.253 175.187 176.519 -0.132 0.000 1.200 209 W CA 0.608 57.872 57.345 -0.136 0.000 1.297 209 W CB -0.883 28.525 29.460 -0.087 0.000 1.140 209 W HN 0.392 nan 8.180 nan 0.000 0.507 210 P HA -0.249 nan 4.420 nan 0.000 0.218 210 P C 1.551 178.621 177.300 -0.383 0.000 1.154 210 P CA 3.418 66.310 63.100 -0.346 0.000 0.872 210 P CB -0.527 31.086 31.700 -0.144 0.000 0.790 211 A N -1.342 121.314 122.820 -0.273 0.000 1.897 211 A HA -0.124 4.196 4.320 0.000 0.000 0.215 211 A C 2.170 179.560 177.584 -0.323 0.000 1.181 211 A CA 2.207 54.103 52.037 -0.235 0.000 0.620 211 A CB -1.677 17.239 19.000 -0.140 0.000 0.821 211 A HN 0.193 nan 8.150 nan 0.000 0.443 212 T N -0.489 113.812 114.554 -0.422 0.000 2.904 212 T HA -0.129 4.221 4.350 0.000 0.000 0.267 212 T C 2.021 176.275 174.700 -0.744 0.000 1.059 212 T CA 1.308 63.095 62.100 -0.522 0.000 1.137 212 T CB -0.223 68.296 68.868 -0.582 0.000 0.879 212 T HN 0.628 nan 8.240 nan 0.000 0.467 213 Q N 1.023 120.079 119.800 -1.240 0.000 2.030 213 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 213 Q C 2.529 178.199 176.000 -0.551 0.000 0.986 213 Q CA 1.829 56.860 55.803 -1.286 0.000 0.843 213 Q CB -0.362 27.405 28.738 -1.618 0.000 0.904 213 Q HN 0.447 nan 8.270 nan 0.000 0.420 214 S N -0.630 114.808 115.700 -0.437 0.000 2.383 214 S HA -0.149 4.321 4.470 0.000 0.000 0.229 214 S C 1.958 176.452 174.600 -0.176 0.000 1.030 214 S CA 1.281 59.333 58.200 -0.246 0.000 1.002 214 S CB -0.131 62.947 63.200 -0.203 0.000 0.829 214 S HN 0.397 nan 8.310 nan 0.000 0.467 215 M N 0.897 120.380 119.600 -0.195 0.000 2.117 215 M HA -0.015 4.465 4.480 0.000 0.000 0.262 215 M C 2.443 178.703 176.300 -0.066 0.000 1.065 215 M CA 1.550 56.781 55.300 -0.115 0.000 1.114 215 M CB -1.568 30.965 32.600 -0.113 0.000 1.361 215 M HN 0.496 nan 8.290 nan 0.000 0.408 216 A N -0.174 122.597 122.820 -0.081 0.000 1.897 216 A HA -0.143 4.177 4.320 0.000 0.000 0.215 216 A C 1.984 179.585 177.584 0.028 0.000 1.181 216 A CA 1.411 53.470 52.037 0.036 0.000 0.620 216 A CB -0.666 18.422 19.000 0.147 0.000 0.821 216 A HN 0.535 nan 8.150 nan 0.000 0.443 217 E N -0.637 119.554 120.200 -0.015 0.000 2.097 217 E HA -0.297 4.053 4.350 0.000 0.000 0.196 217 E C 2.235 178.835 176.600 0.000 0.000 1.000 217 E CA 1.543 57.942 56.400 -0.001 0.000 0.804 217 E CB -0.159 29.520 29.700 -0.035 0.000 0.740 217 E HN 0.799 nan 8.360 nan 0.000 0.454 218 Q N 0.609 120.401 119.800 -0.014 0.000 2.079 218 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 218 Q C 2.230 178.234 176.000 0.007 0.000 0.974 218 Q CA 1.342 57.141 55.803 -0.006 0.000 0.840 218 Q CB 0.215 28.944 28.738 -0.015 0.000 0.898 218 Q HN 0.159 nan 8.270 nan 0.000 0.430 219 V N 1.363 121.282 119.914 0.008 0.000 2.515 219 V HA -0.247 3.873 4.120 0.000 0.000 0.250 219 V C 2.312 178.405 176.094 -0.001 0.000 1.058 219 V CA 1.211 63.516 62.300 0.009 0.000 1.064 219 V CB -0.558 31.274 31.823 0.015 0.000 0.675 219 V HN 0.439 nan 8.190 nan 0.000 0.461 220 L N 0.224 121.445 121.223 -0.003 0.000 2.027 220 L HA -0.137 4.203 4.340 0.000 0.000 0.206 220 L C 2.633 179.526 176.870 0.038 0.000 1.074 220 L CA 1.776 56.616 54.840 0.000 0.000 0.745 220 L CB -0.525 41.548 42.059 0.024 0.000 0.898 220 L HN 0.374 nan 8.230 nan 0.000 0.433 221 A N -0.390 122.454 122.820 0.041 0.000 1.972 221 A HA -0.239 4.081 4.320 0.000 0.000 0.219 221 A C 1.996 179.616 177.584 0.061 0.000 1.169 221 A CA 1.700 53.770 52.037 0.055 0.000 0.635 221 A CB -0.426 18.598 19.000 0.040 0.000 0.810 221 A HN 0.563 nan 8.150 nan 0.000 0.446 222 E N -0.573 119.655 120.200 0.047 0.000 2.107 222 E HA -0.130 4.220 4.350 0.000 0.000 0.191 222 E C 2.193 178.833 176.600 0.067 0.000 0.982 222 E CA 0.842 57.270 56.400 0.046 0.000 0.809 222 E CB -0.126 29.592 29.700 0.030 0.000 0.756 222 E HN 0.553 nan 8.360 nan 0.000 0.459 223 R N 0.287 120.836 120.500 0.081 0.000 2.193 223 R HA 0.060 4.400 4.340 0.000 0.000 0.213 223 R C 1.685 178.126 176.300 0.234 0.000 1.055 223 R CA 0.506 56.682 56.100 0.125 0.000 0.995 223 R CB 0.083 30.439 30.300 0.094 0.000 0.893 223 R HN 0.162 nan 8.270 nan 0.000 0.459 224 L N 0.371 121.723 121.223 0.215 0.000 2.685 224 L HA 0.222 4.562 4.340 0.000 0.000 0.233 224 L C 1.876 178.887 176.870 0.235 0.000 1.173 224 L CA -0.299 54.730 54.840 0.314 0.000 0.961 224 L CB 0.046 42.256 42.059 0.252 0.000 1.217 224 L HN 0.137 nan 8.230 nan 0.000 0.478 225 A N 0.779 123.683 122.820 0.141 0.000 1.854 225 A HA -0.047 4.273 4.320 0.000 0.000 0.214 225 A C 2.344 179.931 177.584 0.005 0.000 1.192 225 A CA 1.561 53.636 52.037 0.064 0.000 0.611 225 A CB -0.962 18.057 19.000 0.032 0.000 0.832 225 A HN 0.403 nan 8.150 nan 0.000 0.442 226 G N -1.830 106.930 108.800 -0.067 0.000 2.462 226 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 226 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 226 G C 1.311 175.993 174.900 -0.364 0.000 1.121 226 G CA 0.958 45.906 45.100 -0.252 0.000 0.758 226 G HN 0.677 nan 8.290 nan 0.000 0.559 227 W N -0.424 120.794 121.300 -0.137 0.000 2.640 227 W HA 0.220 4.880 4.660 0.000 0.000 0.268 227 W C 2.749 179.035 176.519 -0.388 0.000 1.263 227 W CA 0.168 57.285 57.345 -0.379 0.000 1.344 227 W CB 0.180 29.305 29.460 -0.558 0.000 1.093 227 W HN 0.055 nan 8.180 nan 0.000 0.603 228 Q N 0.877 120.699 119.800 0.036 0.000 2.079 228 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 228 Q C 1.951 177.965 176.000 0.023 0.000 0.974 228 Q CA 1.810 57.649 55.803 0.061 0.000 0.840 228 Q CB -0.494 28.298 28.738 0.091 0.000 0.898 228 Q HN 0.367 nan 8.270 nan 0.000 0.430 229 E N 0.915 121.102 120.200 -0.022 0.000 2.035 229 E HA -0.236 4.114 4.350 0.000 0.000 0.204 229 E C 1.981 178.535 176.600 -0.077 0.000 1.025 229 E CA 1.881 58.248 56.400 -0.055 0.000 0.835 229 E CB -0.195 29.448 29.700 -0.094 0.000 0.764 229 E HN 0.153 nan 8.360 nan 0.000 0.457 230 R N -1.560 118.875 120.500 -0.109 0.000 2.148 230 R HA -0.077 4.263 4.340 0.000 0.000 0.227 230 R C 0.177 176.326 176.300 -0.250 0.000 1.103 230 R CA 0.975 56.973 56.100 -0.169 0.000 0.983 230 R CB 0.053 30.251 30.300 -0.169 0.000 0.874 230 R HN 0.293 nan 8.270 nan 0.000 0.451 231 Y N -0.748 119.492 120.300 -0.102 0.000 2.658 231 Y HA 0.313 4.863 4.550 0.000 0.000 0.362 231 Y C -1.937 173.977 175.900 0.024 0.000 1.017 231 Y CA -2.208 55.880 58.100 -0.020 0.000 1.134 231 Y CB 1.787 40.250 38.460 0.004 0.000 1.144 231 Y HN 0.091 nan 8.280 nan 0.000 0.655 232 P HA -0.129 nan 4.420 nan 0.000 0.223 232 P C 0.639 177.999 177.300 0.100 0.000 1.151 232 P CA 1.458 64.604 63.100 0.076 0.000 0.787 232 P CB 0.191 31.906 31.700 0.025 0.000 0.788 233 N N -1.329 117.442 118.700 0.118 0.000 2.457 233 N HA -0.008 4.732 4.740 0.000 0.000 0.180 233 N C 0.236 175.830 175.510 0.141 0.000 1.050 233 N CA -0.002 53.115 53.050 0.112 0.000 0.906 233 N CB -0.325 38.221 38.487 0.098 0.000 0.968 233 N HN -0.018 nan 8.380 nan 0.000 0.445 234 V N 0.486 120.523 119.914 0.204 0.000 2.398 234 V HA 0.688 4.808 4.120 0.000 0.000 0.286 234 V C -0.674 175.532 176.094 0.187 0.000 1.026 234 V CA -1.123 61.298 62.300 0.202 0.000 0.868 234 V CB 0.970 32.958 31.823 0.274 0.000 0.982 234 V HN 0.321 nan 8.190 nan 0.000 0.443 235 A N 8.095 130.988 122.820 0.123 0.000 2.310 235 A HA 0.607 4.927 4.320 0.000 0.000 0.300 235 A C -0.060 177.579 177.584 0.092 0.000 1.269 235 A CA -0.400 51.697 52.037 0.101 0.000 0.909 235 A CB -0.216 18.823 19.000 0.065 0.000 1.144 235 A HN 0.840 nan 8.150 nan 0.000 0.540 236 I N 2.270 122.914 120.570 0.123 0.000 2.529 236 I HA 0.175 4.345 4.170 0.000 0.000 0.284 236 I C 0.207 176.359 176.117 0.058 0.000 1.082 236 I CA 0.353 61.715 61.300 0.103 0.000 1.406 236 I CB 1.251 39.357 38.000 0.175 0.000 1.405 236 I HN 0.496 nan 8.210 nan 0.000 0.548 237 T N 6.519 121.088 114.554 0.026 0.000 2.864 237 T HA 0.371 4.721 4.350 0.000 0.000 0.310 237 T C -0.116 174.596 174.700 0.019 0.000 1.040 237 T CA -0.686 61.427 62.100 0.021 0.000 0.977 237 T CB 0.541 69.414 68.868 0.008 0.000 0.976 237 T HN 0.448 nan 8.240 nan 0.000 0.459 238 R N 1.900 122.421 120.500 0.034 0.000 2.357 238 R HA 0.660 5.000 4.340 0.000 0.000 0.296 238 R C -0.830 175.497 176.300 0.045 0.000 1.052 238 R CA -0.569 55.556 56.100 0.041 0.000 0.988 238 R CB 1.076 31.407 30.300 0.051 0.000 1.025 238 R HN 0.326 nan 8.270 nan 0.000 0.469 239 V N 3.835 123.784 119.914 0.058 0.000 2.569 239 V HA 0.274 4.394 4.120 0.000 0.000 0.301 239 V C -0.661 175.506 176.094 0.122 0.000 1.044 239 V CA -0.819 61.525 62.300 0.074 0.000 0.874 239 V CB 2.174 34.029 31.823 0.053 0.000 1.002 239 V HN 0.439 nan 8.190 nan 0.000 0.424 240 V N 5.851 125.861 119.914 0.160 0.000 2.384 240 V HA 0.624 4.744 4.120 0.000 0.000 0.287 240 V C -0.011 176.287 176.094 0.341 0.000 1.020 240 V CA -0.487 61.969 62.300 0.260 0.000 0.850 240 V CB 1.870 33.860 31.823 0.279 0.000 0.987 240 V HN 0.752 nan 8.190 nan 0.000 0.436 241 V N 3.065 123.139 119.914 0.266 0.000 3.096 241 V HA 0.620 4.740 4.120 0.000 0.000 0.319 241 V C 1.048 177.127 176.094 -0.025 0.000 1.103 241 V CA -0.688 61.709 62.300 0.161 0.000 1.016 241 V CB 1.826 33.655 31.823 0.010 0.000 1.090 241 V HN 0.695 nan 8.190 nan 0.000 0.449 242 R N 0.438 120.624 120.500 -0.524 0.000 2.055 242 R HA 0.061 4.401 4.340 0.000 0.000 0.228 242 R C 0.244 176.355 176.300 -0.315 0.000 1.143 242 R CA 1.980 57.532 56.100 -0.915 0.000 0.945 242 R CB 0.075 29.624 30.300 -1.251 0.000 0.841 242 R HN 1.073 nan 8.270 nan 0.000 0.429 243 D N -2.791 117.434 120.400 -0.292 0.000 2.838 243 D HA 0.051 4.691 4.640 0.000 0.000 0.334 243 D C -1.134 175.044 176.300 -0.204 0.000 1.315 243 D CA -0.672 53.183 54.000 -0.241 0.000 0.917 243 D CB 0.191 40.826 40.800 -0.275 0.000 1.435 243 D HN 0.103 nan 8.370 nan 0.000 0.517 244 Q N -0.604 119.082 119.800 -0.191 0.000 2.456 244 Q HA -0.110 4.230 4.340 0.000 0.000 0.325 244 Q C -1.887 174.034 176.000 -0.131 0.000 1.453 244 Q CA 0.468 56.181 55.803 -0.151 0.000 0.848 244 Q CB -1.195 27.462 28.738 -0.136 0.000 1.123 244 Q HN 0.446 nan 8.270 nan 0.000 0.374 245 P HA -0.223 nan 4.420 nan 0.000 0.216 245 P C 1.197 178.441 177.300 -0.094 0.000 1.153 245 P CA 1.859 64.888 63.100 -0.118 0.000 0.848 245 P CB 0.051 31.672 31.700 -0.132 0.000 0.787 246 A N 0.878 123.643 122.820 -0.092 0.000 1.851 246 A HA -0.226 4.094 4.320 0.000 0.000 0.216 246 A C 2.565 180.104 177.584 -0.074 0.000 1.195 246 A CA 2.268 54.257 52.037 -0.079 0.000 0.622 246 A CB -1.516 17.438 19.000 -0.075 0.000 0.831 246 A HN 0.079 nan 8.150 nan 0.000 0.444 247 R N -1.261 119.193 120.500 -0.077 0.000 2.120 247 R HA -0.138 4.202 4.340 0.000 0.000 0.234 247 R C 2.306 178.566 176.300 -0.067 0.000 1.123 247 R CA 1.377 57.434 56.100 -0.071 0.000 0.975 247 R CB -0.174 30.083 30.300 -0.072 0.000 0.866 247 R HN 0.519 nan 8.270 nan 0.000 0.446 248 Q N 0.521 120.278 119.800 -0.071 0.000 2.046 248 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 248 Q C 2.245 178.213 176.000 -0.054 0.000 0.975 248 Q CA 1.392 57.158 55.803 -0.061 0.000 0.836 248 Q CB -0.222 28.477 28.738 -0.065 0.000 0.896 248 Q HN 0.397 nan 8.270 nan 0.000 0.428 249 L N -0.236 120.951 121.223 -0.059 0.000 2.046 249 L HA -0.164 4.176 4.340 0.000 0.000 0.208 249 L C 2.457 179.293 176.870 -0.057 0.000 1.077 249 L CA 0.756 55.563 54.840 -0.056 0.000 0.747 249 L CB -0.588 41.435 42.059 -0.060 0.000 0.896 249 L HN 0.012 nan 8.230 nan 0.000 0.432 250 V N -0.437 119.439 119.914 -0.062 0.000 2.490 250 V HA -0.326 3.794 4.120 0.000 0.000 0.250 250 V C 2.421 178.477 176.094 -0.064 0.000 1.061 250 V CA 1.911 64.170 62.300 -0.068 0.000 1.064 250 V CB -0.421 31.359 31.823 -0.073 0.000 0.670 250 V HN 0.534 nan 8.190 nan 0.000 0.461 251 Q N -0.391 119.375 119.800 -0.055 0.000 2.163 251 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 251 Q C 2.390 178.365 176.000 -0.041 0.000 0.954 251 Q CA 0.845 56.619 55.803 -0.048 0.000 0.851 251 Q CB 0.092 28.804 28.738 -0.043 0.000 0.928 251 Q HN 0.529 nan 8.270 nan 0.000 0.459 252 R N 0.170 120.647 120.500 -0.039 0.000 2.276 252 R HA -0.025 4.315 4.340 0.000 0.000 0.203 252 R C 2.339 178.619 176.300 -0.034 0.000 1.017 252 R CA 0.954 57.035 56.100 -0.032 0.000 1.010 252 R CB 0.019 30.302 30.300 -0.029 0.000 0.900 252 R HN 0.263 nan 8.270 nan 0.000 0.469 253 S N 0.708 116.383 115.700 -0.042 0.000 2.469 253 S HA -0.121 4.349 4.470 0.000 0.000 0.238 253 S C 1.432 176.011 174.600 -0.035 0.000 0.998 253 S CA 0.862 59.037 58.200 -0.041 0.000 0.957 253 S CB -0.005 63.164 63.200 -0.052 0.000 0.764 253 S HN 0.354 nan 8.310 nan 0.000 0.514 254 E N 0.836 121.015 120.200 -0.035 0.000 2.347 254 E HA -0.029 4.321 4.350 0.000 0.000 0.196 254 E C 0.901 177.490 176.600 -0.019 0.000 1.008 254 E CA 0.777 57.160 56.400 -0.029 0.000 0.852 254 E CB 0.067 29.748 29.700 -0.031 0.000 0.783 254 E HN 0.617 nan 8.360 nan 0.000 0.505 255 E N -0.258 119.931 120.200 -0.018 0.000 2.558 255 E HA 0.270 4.620 4.350 0.000 0.000 0.205 255 E C -0.178 176.415 176.600 -0.012 0.000 1.006 255 E CA -0.079 56.313 56.400 -0.013 0.000 0.961 255 E CB 1.094 30.786 29.700 -0.013 0.000 1.044 255 E HN 0.084 nan 8.360 nan 0.000 0.465 256 A N 1.182 123.995 122.820 -0.011 0.000 2.430 256 A HA 0.424 4.744 4.320 0.000 0.000 0.300 256 A C 0.711 178.301 177.584 0.010 0.000 1.124 256 A CA -0.500 51.532 52.037 -0.007 0.000 0.766 256 A CB 1.206 20.194 19.000 -0.019 0.000 1.328 256 A HN 0.036 nan 8.150 nan 0.000 0.424 257 Q N -0.442 119.373 119.800 0.025 0.000 2.396 257 Q HA 0.452 4.792 4.340 0.000 0.000 0.209 257 Q C -0.381 175.671 176.000 0.087 0.000 0.906 257 Q CA 0.293 56.133 55.803 0.061 0.000 0.927 257 Q CB 0.320 29.101 28.738 0.072 0.000 1.069 257 Q HN 0.517 nan 8.270 nan 0.000 0.523 258 L N 0.777 122.033 121.223 0.055 0.000 2.526 258 L HA 0.507 4.847 4.340 0.000 0.000 0.263 258 L C -1.800 175.067 176.870 -0.005 0.000 0.943 258 L CA -0.834 54.037 54.840 0.052 0.000 0.859 258 L CB 2.671 44.802 42.059 0.119 0.000 1.313 258 L HN -0.067 nan 8.230 nan 0.000 0.406 259 V N 4.876 124.774 119.914 -0.028 0.000 2.513 259 V HA 0.735 4.855 4.120 0.000 0.000 0.299 259 V C -0.642 175.415 176.094 -0.063 0.000 1.035 259 V CA -0.682 61.587 62.300 -0.050 0.000 0.889 259 V CB 1.900 33.694 31.823 -0.049 0.000 0.988 259 V HN 0.527 nan 8.190 nan 0.000 0.440 260 V N 5.159 125.026 119.914 -0.078 0.000 2.588 260 V HA 0.764 4.884 4.120 0.000 0.000 0.304 260 V C -0.383 175.659 176.094 -0.086 0.000 1.042 260 V CA -0.529 61.722 62.300 -0.082 0.000 0.877 260 V CB 1.953 33.720 31.823 -0.094 0.000 0.996 260 V HN 0.805 nan 8.190 nan 0.000 0.425 261 V N 1.468 121.336 119.914 -0.077 0.000 3.114 261 V HA 1.024 5.144 4.120 0.000 0.000 0.308 261 V C 0.361 176.415 176.094 -0.066 0.000 1.168 261 V CA -0.376 61.881 62.300 -0.072 0.000 1.015 261 V CB 1.598 33.380 31.823 -0.068 0.000 1.050 261 V HN 0.922 nan 8.190 nan 0.000 0.433 262 G N 0.683 109.446 108.800 -0.061 0.000 2.621 262 G HA2 0.442 4.402 3.960 0.000 0.000 0.271 262 G HA3 0.442 4.402 3.960 0.000 0.000 0.271 262 G C 0.869 175.731 174.900 -0.064 0.000 1.236 262 G CA 0.129 45.195 45.100 -0.055 0.000 0.958 262 G HN 1.690 nan 8.290 nan 0.000 0.512 263 S N -1.370 114.291 115.700 -0.067 0.000 2.524 263 S HA 0.306 4.776 4.470 0.000 0.000 0.216 263 S C 0.968 175.512 174.600 -0.094 0.000 0.987 263 S CA -0.022 58.128 58.200 -0.082 0.000 0.909 263 S CB 0.218 63.365 63.200 -0.088 0.000 0.781 263 S HN 0.392 nan 8.310 nan 0.000 0.521 264 R N -0.521 119.929 120.500 -0.083 0.000 2.831 264 R HA 0.809 5.149 4.340 0.000 0.000 0.266 264 R C 0.068 176.325 176.300 -0.071 0.000 1.051 264 R CA -0.085 55.961 56.100 -0.091 0.000 0.943 264 R CB 1.268 31.514 30.300 -0.090 0.000 1.228 264 R HN 0.303 nan 8.270 nan 0.000 0.467 265 G N -0.426 108.331 108.800 -0.072 0.000 2.871 265 G HA2 0.268 4.228 3.960 0.000 0.000 0.282 265 G HA3 0.268 4.228 3.960 0.000 0.000 0.282 265 G C 0.091 174.965 174.900 -0.044 0.000 1.212 265 G CA -0.517 44.552 45.100 -0.052 0.000 0.812 265 G HN 0.331 nan 8.290 nan 0.000 0.547 266 R N -0.246 120.233 120.500 -0.035 0.000 2.096 266 R HA 0.032 4.372 4.340 0.000 0.000 0.235 266 R C 1.933 178.211 176.300 -0.038 0.000 1.127 266 R CA 1.329 57.411 56.100 -0.029 0.000 0.968 266 R CB -0.365 29.919 30.300 -0.026 0.000 0.861 266 R HN 0.445 nan 8.270 nan 0.000 0.440 267 G N -0.509 108.259 108.800 -0.053 0.000 3.137 267 G HA2 0.433 4.393 3.960 0.000 0.000 0.163 267 G HA3 0.433 4.393 3.960 0.000 0.000 0.163 267 G C 0.230 175.090 174.900 -0.066 0.000 1.602 267 G CA 0.091 45.163 45.100 -0.047 0.000 1.067 267 G HN 0.504 nan 8.290 nan 0.000 0.568 268 G N -1.638 107.112 108.800 -0.084 0.000 2.645 268 G HA2 0.282 4.242 3.960 0.000 0.000 0.239 268 G HA3 0.282 4.242 3.960 0.000 0.000 0.239 268 G C -0.348 174.496 174.900 -0.093 0.000 1.331 268 G CA 0.579 45.536 45.100 -0.239 0.000 0.890 268 G HN 1.960 nan 8.290 nan 0.000 0.572 269 Y N -4.003 116.281 120.300 -0.026 0.000 2.725 269 Y HA 0.774 5.324 4.550 0.000 0.000 0.333 269 Y C 0.253 176.141 175.900 -0.020 0.000 1.242 269 Y CA -0.956 57.132 58.100 -0.020 0.000 1.059 269 Y CB 0.471 38.920 38.460 -0.019 0.000 1.306 269 Y HN 1.852 nan 8.280 nan 0.000 0.454 270 A N 0.838 123.783 122.820 0.208 0.000 2.524 270 A HA 0.453 4.773 4.320 0.000 0.000 0.250 270 A C 1.367 179.046 177.584 0.158 0.000 1.078 270 A CA 0.990 53.097 52.037 0.118 0.000 0.761 270 A CB -1.273 17.779 19.000 0.087 0.000 1.012 270 A HN 2.191 nan 8.150 nan 0.000 0.500 271 G N 1.499 110.338 108.800 0.065 0.000 2.213 271 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 271 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 271 G C 0.436 175.348 174.900 0.020 0.000 0.991 271 G CA 0.291 45.427 45.100 0.061 0.000 0.629 271 G HN 1.018 nan 8.290 nan 0.000 0.517 272 M N 1.363 120.915 119.600 -0.082 0.000 2.238 272 M HA 0.484 4.964 4.480 0.000 0.000 0.350 272 M C 1.450 177.635 176.300 -0.191 0.000 1.321 272 M CA 0.145 55.298 55.300 -0.244 0.000 1.097 272 M CB 0.422 32.591 32.600 -0.718 0.000 1.713 272 M HN 0.205 nan 8.290 nan 0.000 0.455 273 L N 4.591 125.712 121.223 -0.171 0.000 2.316 273 L HA 0.268 4.608 4.340 0.000 0.000 0.207 273 L C 0.277 177.032 176.870 -0.193 0.000 1.070 273 L CA 0.002 54.721 54.840 -0.202 0.000 0.820 273 L CB 0.375 42.268 42.059 -0.276 0.000 0.992 273 L HN 0.547 nan 8.230 nan 0.000 0.466 274 V N 0.094 119.906 119.914 -0.170 0.000 2.760 274 V HA 0.702 4.822 4.120 0.000 0.000 0.309 274 V C -0.057 175.949 176.094 -0.146 0.000 1.077 274 V CA -0.666 61.547 62.300 -0.145 0.000 0.910 274 V CB 1.733 33.485 31.823 -0.118 0.000 1.008 274 V HN 0.131 nan 8.190 nan 0.000 0.424 275 G N 2.993 111.709 108.800 -0.140 0.000 2.606 275 G HA2 0.339 4.299 3.960 0.000 0.000 0.252 275 G HA3 0.339 4.299 3.960 0.000 0.000 0.252 275 G C 1.119 175.960 174.900 -0.099 0.000 1.206 275 G CA 0.293 45.311 45.100 -0.137 0.000 0.861 275 G HN 1.385 nan 8.290 nan 0.000 0.561 276 S N -0.368 115.282 115.700 -0.084 0.000 2.428 276 S HA -0.113 4.357 4.470 0.000 0.000 0.230 276 S C 2.160 176.722 174.600 -0.064 0.000 1.014 276 S CA 1.221 59.385 58.200 -0.060 0.000 0.957 276 S CB -0.152 63.023 63.200 -0.041 0.000 0.784 276 S HN 0.274 nan 8.310 nan 0.000 0.499 277 V N 2.308 122.178 119.914 -0.072 0.000 2.323 277 V HA 0.030 4.150 4.120 0.000 0.000 0.244 277 V C 2.975 179.028 176.094 -0.069 0.000 1.041 277 V CA 1.713 63.969 62.300 -0.072 0.000 1.025 277 V CB -1.732 30.044 31.823 -0.079 0.000 0.656 277 V HN 0.617 nan 8.190 nan 0.000 0.451 278 G N -0.206 108.550 108.800 -0.072 0.000 2.491 278 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 278 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 278 G C 1.526 176.388 174.900 -0.064 0.000 1.180 278 G CA 1.182 46.240 45.100 -0.070 0.000 0.774 278 G HN 0.587 nan 8.290 nan 0.000 0.562 279 E N -0.288 119.874 120.200 -0.063 0.000 2.058 279 E HA -0.135 4.215 4.350 0.000 0.000 0.194 279 E C 2.535 179.108 176.600 -0.045 0.000 0.997 279 E CA 1.720 58.088 56.400 -0.054 0.000 0.801 279 E CB -0.234 29.435 29.700 -0.052 0.000 0.746 279 E HN 0.374 nan 8.360 nan 0.000 0.450 280 T N 0.156 114.680 114.554 -0.049 0.000 2.777 280 T HA -0.091 4.259 4.350 0.000 0.000 0.266 280 T C 1.896 176.568 174.700 -0.046 0.000 1.040 280 T CA 1.134 63.206 62.100 -0.048 0.000 1.141 280 T CB -0.109 68.727 68.868 -0.053 0.000 0.868 280 T HN 0.025 nan 8.240 nan 0.000 0.444 281 V N 1.769 121.654 119.914 -0.049 0.000 2.343 281 V HA -0.155 3.965 4.120 0.000 0.000 0.247 281 V C 2.897 178.979 176.094 -0.020 0.000 1.051 281 V CA 1.645 63.917 62.300 -0.046 0.000 1.036 281 V CB -1.183 30.609 31.823 -0.053 0.000 0.654 281 V HN 0.520 nan 8.190 nan 0.000 0.451 282 A N -0.791 122.020 122.820 -0.016 0.000 1.908 282 A HA -0.300 4.020 4.320 0.000 0.000 0.218 282 A C 2.180 179.821 177.584 0.095 0.000 1.181 282 A CA 2.084 54.130 52.037 0.014 0.000 0.627 282 A CB -0.431 18.549 19.000 -0.034 0.000 0.818 282 A HN 0.641 nan 8.150 nan 0.000 0.445 283 Q N -1.206 118.618 119.800 0.039 0.000 2.020 283 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 283 Q C 1.547 177.551 176.000 0.006 0.000 0.974 283 Q CA 1.037 56.868 55.803 0.047 0.000 0.829 283 Q CB -0.104 28.626 28.738 -0.012 0.000 0.894 283 Q HN 0.464 nan 8.270 nan 0.000 0.433 284 L N -0.424 120.762 121.223 -0.062 0.000 2.556 284 L HA 0.302 4.642 4.340 0.000 0.000 0.226 284 L C 0.713 177.464 176.870 -0.199 0.000 1.089 284 L CA 0.125 54.889 54.840 -0.127 0.000 0.864 284 L CB -1.058 40.947 42.059 -0.091 0.000 1.067 284 L HN 0.000 nan 8.230 nan 0.000 0.477 285 A N 0.122 122.833 122.820 -0.181 0.000 2.507 285 A HA 0.072 4.392 4.320 0.000 0.000 0.235 285 A C 1.227 178.616 177.584 -0.324 0.000 1.070 285 A CA 0.046 51.977 52.037 -0.178 0.000 0.768 285 A CB 0.248 19.205 19.000 -0.073 0.000 1.011 285 A HN 0.168 nan 8.150 nan 0.000 0.502 286 R N -0.046 120.338 120.500 -0.194 0.000 2.317 286 R HA 0.082 4.422 4.340 0.000 0.000 0.208 286 R C 0.434 176.678 176.300 -0.093 0.000 0.914 286 R CA 1.074 57.069 56.100 -0.175 0.000 1.060 286 R CB -0.608 29.631 30.300 -0.103 0.000 1.015 286 R HN 0.965 nan 8.270 nan 0.000 0.498 287 T N -3.316 111.212 114.554 -0.042 0.000 2.804 287 T HA 0.515 4.865 4.350 0.000 0.000 0.290 287 T C -3.015 171.733 174.700 0.080 0.000 1.099 287 T CA -2.411 59.710 62.100 0.035 0.000 1.011 287 T CB 2.479 71.359 68.868 0.019 0.000 1.291 287 T HN -0.300 nan 8.240 nan 0.000 0.523 288 P HA 0.295 nan 4.420 nan 0.000 0.264 288 P C -0.997 176.211 177.300 -0.153 0.000 1.183 288 P CA -0.198 62.787 63.100 -0.192 0.000 0.763 288 P CB 0.322 31.784 31.700 -0.398 0.000 0.807 289 V N 5.525 125.320 119.914 -0.197 0.000 2.487 289 V HA 0.375 4.495 4.120 0.000 0.000 0.298 289 V C 0.233 176.213 176.094 -0.189 0.000 1.028 289 V CA -0.469 61.750 62.300 -0.136 0.000 0.860 289 V CB 1.712 33.500 31.823 -0.058 0.000 0.991 289 V HN 0.366 nan 8.190 nan 0.000 0.427 290 I N 4.971 125.459 120.570 -0.138 0.000 2.330 290 I HA 0.371 4.541 4.170 0.000 0.000 0.289 290 I C -0.454 175.612 176.117 -0.084 0.000 1.001 290 I CA -0.679 60.552 61.300 -0.116 0.000 1.193 290 I CB 1.767 39.729 38.000 -0.063 0.000 1.345 290 I HN 0.275 nan 8.210 nan 0.000 0.461 291 V N 6.493 126.357 119.914 -0.083 0.000 2.334 291 V HA 0.352 4.472 4.120 0.000 0.000 0.267 291 V C 0.746 176.807 176.094 -0.055 0.000 1.040 291 V CA -0.637 61.620 62.300 -0.071 0.000 0.866 291 V CB 1.136 32.914 31.823 -0.076 0.000 1.019 291 V HN 0.829 nan 8.190 nan 0.000 0.468 292 A N 7.146 129.937 122.820 -0.048 0.000 2.451 292 A HA 0.543 4.863 4.320 0.000 0.000 0.266 292 A C 0.411 177.976 177.584 -0.032 0.000 1.119 292 A CA -0.082 51.937 52.037 -0.031 0.000 0.786 292 A CB 0.015 18.999 19.000 -0.026 0.000 1.061 292 A HN 0.836 nan 8.150 nan 0.000 0.503 293 R N 2.543 123.029 120.500 -0.023 0.000 2.670 293 R HA 0.378 4.718 4.340 0.000 0.000 0.289 293 R C -0.427 175.872 176.300 -0.002 0.000 0.965 293 R CA -0.700 55.382 56.100 -0.030 0.000 0.899 293 R CB 2.067 32.337 30.300 -0.051 0.000 1.173 293 R HN 0.855 nan 8.270 nan 0.000 0.456 294 E N 0.000 120.200 120.200 -0.001 0.000 2.725 294 E HA 0.000 4.350 4.350 0.000 0.000 0.291 294 E CA 0.000 56.417 56.400 0.029 0.000 0.976 294 E CB 0.000 29.716 29.700 0.027 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440