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 3ndo_1_A DATA FIRST_RESID 3 DATA SEQUENCE DHTRAQVAAL VDHTLLKPEA TPSDVTALVD EAADLGVFAV CVSPPLVSVA DATA SEQUENCE AGVAPSGLAI AAVAGFPSGK HVPGIKATEA ELAVAAGATE IDMVIDVGAA DATA SEQUENCE LAGDLDAVSA DITAVRKAVR AATLKVIVES AALLEFSGEP LLADVCRVAR DATA SEQUENCE DAGADFVKTS TGFHPSGGAS VQAVEIMART VGERLGVKAS GGIRTAEQAA DATA SEQUENCE AMLDAGATRL GLSGSRAVLD GFGSA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.020 176.300 -0.466 0.000 2.045 3 D CA 0.000 53.824 54.000 -0.294 0.000 0.868 3 D CB 0.000 40.573 40.800 -0.378 0.000 0.688 4 H N 1.107 120.212 119.070 0.058 0.000 2.823 4 H HA 0.564 5.120 4.556 0.000 0.000 0.332 4 H C 0.080 175.393 175.328 -0.024 0.000 0.980 4 H CA 0.162 56.193 56.048 -0.028 0.000 1.286 4 H CB 1.533 31.252 29.762 -0.073 0.000 1.541 4 H HN 0.409 nan 8.280 nan 0.000 0.521 5 T N -0.957 113.615 114.554 0.030 0.000 2.874 5 T HA 0.190 4.540 4.350 0.000 0.000 0.281 5 T C 1.507 176.159 174.700 -0.079 0.000 0.994 5 T CA -0.866 61.246 62.100 0.019 0.000 1.015 5 T CB 2.140 71.015 68.868 0.012 0.000 1.028 5 T HN 0.645 nan 8.240 nan 0.000 0.523 6 R N 0.798 121.301 120.500 0.005 0.000 2.083 6 R HA -0.129 4.211 4.340 0.000 0.000 0.237 6 R C 2.503 178.764 176.300 -0.065 0.000 1.137 6 R CA 1.734 57.824 56.100 -0.017 0.000 0.951 6 R CB -1.104 29.242 30.300 0.077 0.000 0.851 6 R HN 0.849 nan 8.270 nan 0.000 0.434 7 A N 0.689 123.491 122.820 -0.030 0.000 1.908 7 A HA -0.232 4.088 4.320 0.000 0.000 0.218 7 A C 2.083 179.642 177.584 -0.043 0.000 1.181 7 A CA 1.637 53.659 52.037 -0.024 0.000 0.627 7 A CB -0.491 18.506 19.000 -0.005 0.000 0.818 7 A HN 0.545 nan 8.150 nan 0.000 0.445 8 Q N -0.646 119.117 119.800 -0.061 0.000 2.079 8 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 8 Q C 2.137 178.068 176.000 -0.116 0.000 0.974 8 Q CA 1.643 57.408 55.803 -0.064 0.000 0.840 8 Q CB -0.300 28.414 28.738 -0.040 0.000 0.898 8 Q HN 0.513 nan 8.270 nan 0.000 0.430 9 V N 0.804 120.581 119.914 -0.229 0.000 2.358 9 V HA -0.252 3.868 4.120 0.000 0.000 0.246 9 V C 2.255 178.263 176.094 -0.145 0.000 1.047 9 V CA 1.710 63.832 62.300 -0.297 0.000 1.035 9 V CB -1.019 30.418 31.823 -0.644 0.000 0.658 9 V HN 0.394 nan 8.190 nan 0.000 0.452 10 A N 0.326 123.090 122.820 -0.093 0.000 1.940 10 A HA -0.154 4.166 4.320 0.000 0.000 0.219 10 A C 2.332 179.931 177.584 0.026 0.000 1.176 10 A CA 2.026 54.048 52.037 -0.025 0.000 0.631 10 A CB -0.778 18.213 19.000 -0.014 0.000 0.814 10 A HN 0.617 nan 8.150 nan 0.000 0.446 11 A N -0.666 122.166 122.820 0.021 0.000 2.225 11 A HA 0.179 4.499 4.320 0.000 0.000 0.215 11 A C 1.473 179.082 177.584 0.041 0.000 1.164 11 A CA 1.383 53.467 52.037 0.078 0.000 0.710 11 A CB -0.525 18.504 19.000 0.048 0.000 0.780 11 A HN 1.104 nan 8.150 nan 0.000 0.473 12 L N -3.876 117.334 121.223 -0.023 0.000 3.122 12 L HA 0.479 4.819 4.340 0.000 0.000 0.274 12 L C -0.370 176.481 176.870 -0.032 0.000 1.222 12 L CA -0.346 54.437 54.840 -0.095 0.000 1.028 12 L CB -0.230 41.763 42.059 -0.111 0.000 1.386 12 L HN -0.167 nan 8.230 nan 0.000 0.578 13 V N 1.193 121.134 119.914 0.046 0.000 2.481 13 V HA 0.407 4.527 4.120 0.000 0.000 0.286 13 V C -0.530 175.644 176.094 0.133 0.000 1.042 13 V CA -0.165 62.177 62.300 0.069 0.000 0.928 13 V CB 1.478 33.337 31.823 0.060 0.000 0.986 13 V HN 0.182 nan 8.190 nan 0.000 0.462 14 D N 2.485 122.945 120.400 0.101 0.000 2.412 14 D HA 0.256 4.896 4.640 0.000 0.000 0.224 14 D C -0.341 176.028 176.300 0.115 0.000 1.093 14 D CA -0.209 53.852 54.000 0.103 0.000 0.850 14 D CB 0.699 41.523 40.800 0.040 0.000 1.046 14 D HN 0.588 nan 8.370 nan 0.000 0.507 15 H N 1.103 120.182 119.070 0.016 0.000 2.668 15 H HA 0.412 4.968 4.556 0.000 0.000 0.303 15 H C -0.712 174.614 175.328 -0.002 0.000 1.074 15 H CA 0.122 56.175 56.048 0.009 0.000 1.406 15 H CB 0.515 30.282 29.762 0.009 0.000 1.442 15 H HN 0.060 nan 8.280 nan 0.000 0.482 16 T N 6.033 120.381 114.554 -0.343 0.000 2.876 16 T HA 0.435 4.785 4.350 0.000 0.000 0.289 16 T C -1.255 173.302 174.700 -0.240 0.000 1.014 16 T CA -0.731 61.240 62.100 -0.215 0.000 0.986 16 T CB 1.300 70.111 68.868 -0.095 0.000 1.021 16 T HN 0.452 nan 8.240 nan 0.000 0.458 17 L N 3.549 124.679 121.223 -0.155 0.000 2.482 17 L HA 0.584 4.924 4.340 0.000 0.000 0.269 17 L C -0.999 175.850 176.870 -0.034 0.000 0.967 17 L CA -0.245 54.544 54.840 -0.085 0.000 0.851 17 L CB 1.178 43.184 42.059 -0.087 0.000 1.242 17 L HN 0.728 nan 8.230 nan 0.000 0.404 18 L N 3.985 125.241 121.223 0.055 0.000 3.298 18 L HA 0.348 4.688 4.340 0.000 0.000 0.296 18 L C 0.327 177.329 176.870 0.219 0.000 1.237 18 L CA -0.380 54.523 54.840 0.105 0.000 1.038 18 L CB 0.302 42.439 42.059 0.130 0.000 1.423 18 L HN 0.522 nan 8.230 nan 0.000 0.605 19 K N 1.201 121.716 120.400 0.192 0.000 2.436 19 K HA 0.073 4.393 4.320 0.000 0.000 0.275 19 K C -1.483 175.185 176.600 0.114 0.000 0.999 19 K CA -1.284 55.125 56.287 0.204 0.000 0.980 19 K CB 0.650 33.228 32.500 0.131 0.000 0.919 19 K HN -0.220 nan 8.250 nan 0.000 0.484 20 P HA -0.224 nan 4.420 nan 0.000 0.218 20 P C 0.613 177.935 177.300 0.037 0.000 1.148 20 P CA 1.231 64.358 63.100 0.044 0.000 0.822 20 P CB 0.179 31.900 31.700 0.036 0.000 0.784 21 E N -0.630 119.598 120.200 0.046 0.000 2.476 21 E HA 0.123 4.473 4.350 0.000 0.000 0.191 21 E C 0.428 177.043 176.600 0.025 0.000 1.064 21 E CA -0.143 56.277 56.400 0.032 0.000 0.866 21 E CB -0.555 29.165 29.700 0.033 0.000 0.952 21 E HN 0.021 nan 8.360 nan 0.000 0.492 22 A N 1.855 124.691 122.820 0.026 0.000 2.511 22 A HA 0.275 4.595 4.320 0.000 0.000 0.242 22 A C 0.639 178.227 177.584 0.007 0.000 1.069 22 A CA 0.356 52.402 52.037 0.015 0.000 0.763 22 A CB 0.044 19.050 19.000 0.011 0.000 1.001 22 A HN 0.390 nan 8.150 nan 0.000 0.498 23 T N 0.052 114.609 114.554 0.004 0.000 2.948 23 T HA 0.603 4.953 4.350 0.000 0.000 0.285 23 T C -2.135 172.563 174.700 -0.003 0.000 1.019 23 T CA -1.740 60.361 62.100 0.001 0.000 1.013 23 T CB 1.324 70.195 68.868 0.003 0.000 1.117 23 T HN 0.246 nan 8.240 nan 0.000 0.533 24 P HA -0.136 nan 4.420 nan 0.000 0.215 24 P C 1.931 179.229 177.300 -0.004 0.000 1.153 24 P CA 1.607 64.703 63.100 -0.006 0.000 0.853 24 P CB -0.126 31.571 31.700 -0.006 0.000 0.788 25 S N -1.232 114.468 115.700 -0.001 0.000 2.402 25 S HA -0.156 4.314 4.470 0.000 0.000 0.229 25 S C 1.675 176.277 174.600 0.004 0.000 1.021 25 S CA 1.270 59.471 58.200 0.002 0.000 0.974 25 S CB -1.276 61.926 63.200 0.003 0.000 0.800 25 S HN 0.067 nan 8.310 nan 0.000 0.484 26 D N 1.626 122.027 120.400 0.003 0.000 2.144 26 D HA -0.039 4.601 4.640 0.000 0.000 0.199 26 D C 2.081 178.380 176.300 -0.000 0.000 0.984 26 D CA 1.013 55.015 54.000 0.004 0.000 0.834 26 D CB -0.435 40.367 40.800 0.003 0.000 0.955 26 D HN 0.361 nan 8.370 nan 0.000 0.465 27 V N 1.356 121.267 119.914 -0.006 0.000 2.453 27 V HA -0.198 3.922 4.120 0.000 0.000 0.247 27 V C 2.766 178.860 176.094 -0.001 0.000 1.048 27 V CA 2.020 64.314 62.300 -0.011 0.000 1.049 27 V CB -0.848 30.964 31.823 -0.019 0.000 0.672 27 V HN 0.364 nan 8.190 nan 0.000 0.457 28 T N -0.684 113.870 114.554 0.000 0.000 2.720 28 T HA -0.193 4.158 4.350 0.000 0.000 0.268 28 T C 1.944 176.652 174.700 0.014 0.000 1.037 28 T CA 1.620 63.722 62.100 0.004 0.000 1.144 28 T CB -0.536 68.333 68.868 0.001 0.000 0.864 28 T HN 0.449 nan 8.240 nan 0.000 0.444 29 A N 1.575 124.405 122.820 0.017 0.000 1.902 29 A HA 0.131 4.451 4.320 0.000 0.000 0.217 29 A C 2.360 179.976 177.584 0.052 0.000 1.181 29 A CA 1.586 53.640 52.037 0.029 0.000 0.623 29 A CB -0.987 18.029 19.000 0.027 0.000 0.818 29 A HN 0.500 nan 8.150 nan 0.000 0.443 30 L N -0.021 121.232 121.223 0.051 0.000 2.012 30 L HA -0.149 4.191 4.340 0.000 0.000 0.210 30 L C 2.377 179.325 176.870 0.131 0.000 1.073 30 L CA 2.044 56.937 54.840 0.090 0.000 0.748 30 L CB -0.400 41.658 42.059 -0.003 0.000 0.891 30 L HN 0.164 nan 8.230 nan 0.000 0.431 31 V N -0.254 119.698 119.914 0.064 0.000 2.343 31 V HA -0.304 3.816 4.120 0.000 0.000 0.247 31 V C 2.306 178.423 176.094 0.038 0.000 1.051 31 V CA 1.978 64.306 62.300 0.047 0.000 1.036 31 V CB -0.804 31.027 31.823 0.014 0.000 0.654 31 V HN 0.572 nan 8.190 nan 0.000 0.451 32 D N -0.047 120.371 120.400 0.030 0.000 2.123 32 D HA -0.234 4.406 4.640 0.000 0.000 0.196 32 D C 2.107 178.413 176.300 0.010 0.000 0.992 32 D CA 1.594 55.603 54.000 0.015 0.000 0.833 32 D CB -0.037 40.771 40.800 0.013 0.000 0.954 32 D HN 0.483 nan 8.370 nan 0.000 0.455 33 E N -0.068 120.150 120.200 0.030 0.000 2.051 33 E HA -0.108 4.242 4.350 0.000 0.000 0.192 33 E C 1.901 178.445 176.600 -0.095 0.000 0.991 33 E CA 1.521 57.913 56.400 -0.013 0.000 0.799 33 E CB -0.562 29.168 29.700 0.050 0.000 0.748 33 E HN 0.285 nan 8.360 nan 0.000 0.449 34 A N 0.856 123.655 122.820 -0.034 0.000 1.908 34 A HA -0.114 4.206 4.320 0.000 0.000 0.218 34 A C 2.456 180.009 177.584 -0.051 0.000 1.181 34 A CA 2.250 54.249 52.037 -0.063 0.000 0.627 34 A CB -1.124 17.927 19.000 0.085 0.000 0.818 34 A HN 0.415 nan 8.150 nan 0.000 0.445 35 A N -0.168 122.636 122.820 -0.027 0.000 1.877 35 A HA -0.208 4.112 4.320 0.000 0.000 0.216 35 A C 1.863 179.428 177.584 -0.032 0.000 1.186 35 A CA 2.187 54.208 52.037 -0.028 0.000 0.620 35 A CB -0.789 18.199 19.000 -0.019 0.000 0.822 35 A HN 0.543 nan 8.150 nan 0.000 0.443 36 D N -0.355 120.024 120.400 -0.035 0.000 2.144 36 D HA -0.096 4.544 4.640 0.000 0.000 0.199 36 D C 1.693 177.968 176.300 -0.041 0.000 0.984 36 D CA 1.071 55.051 54.000 -0.033 0.000 0.834 36 D CB -0.162 40.620 40.800 -0.030 0.000 0.955 36 D HN 0.421 nan 8.370 nan 0.000 0.465 37 L N -0.953 120.230 121.223 -0.068 0.000 2.478 37 L HA 0.187 4.527 4.340 0.000 0.000 0.223 37 L C 1.562 178.406 176.870 -0.044 0.000 1.140 37 L CA 0.483 55.281 54.840 -0.070 0.000 0.842 37 L CB -0.267 41.712 42.059 -0.132 0.000 0.953 37 L HN 0.285 nan 8.230 nan 0.000 0.452 38 G N 1.043 109.822 108.800 -0.036 0.000 2.198 38 G HA2 -0.249 3.712 3.960 0.000 0.000 0.257 38 G HA3 -0.249 3.712 3.960 0.000 0.000 0.257 38 G C 0.332 175.232 174.900 -0.001 0.000 1.042 38 G CA 0.314 45.404 45.100 -0.017 0.000 0.791 38 G HN 0.269 nan 8.290 nan 0.000 0.502 39 V N -3.184 116.727 119.914 -0.005 0.000 3.264 39 V HA 0.738 4.858 4.120 0.000 0.000 0.304 39 V C 1.579 177.716 176.094 0.071 0.000 1.086 39 V CA 0.222 62.547 62.300 0.041 0.000 1.090 39 V CB 0.989 32.832 31.823 0.033 0.000 1.112 39 V HN 0.429 nan 8.190 nan 0.000 0.472 40 F N 1.768 121.711 119.950 -0.012 0.000 2.163 40 F HA 0.467 4.994 4.527 0.000 0.000 0.297 40 F C 0.984 176.778 175.800 -0.010 0.000 1.094 40 F CA 0.996 58.990 58.000 -0.011 0.000 1.290 40 F CB -0.100 38.893 39.000 -0.012 0.000 1.017 40 F HN 0.949 nan 8.300 nan 0.000 0.483 41 A N -0.457 122.376 122.820 0.021 0.000 2.587 41 A HA 0.607 4.927 4.320 0.000 0.000 0.293 41 A C -1.701 175.900 177.584 0.029 0.000 1.087 41 A CA -0.405 51.604 52.037 -0.047 0.000 0.692 41 A CB 1.019 20.052 19.000 0.055 0.000 1.291 41 A HN 0.031 nan 8.150 nan 0.000 0.407 42 V N -0.137 119.774 119.914 -0.005 0.000 2.630 42 V HA 0.638 4.758 4.120 0.000 0.000 0.305 42 V C -0.819 175.256 176.094 -0.032 0.000 1.046 42 V CA -0.447 61.858 62.300 0.009 0.000 0.934 42 V CB 1.327 33.154 31.823 0.007 0.000 1.003 42 V HN 1.084 nan 8.190 nan 0.000 0.451 43 C N 5.942 125.208 119.300 -0.057 0.000 2.340 43 C HA 0.830 5.290 4.460 0.000 0.000 0.323 43 C C -0.121 174.799 174.990 -0.117 0.000 1.260 43 C CA -0.627 58.335 59.018 -0.093 0.000 1.464 43 C CB 0.465 28.142 27.740 -0.106 0.000 2.156 43 C HN 0.925 nan 8.230 nan 0.000 0.476 44 V N 0.994 120.834 119.914 -0.124 0.000 3.182 44 V HA 0.784 4.904 4.120 0.000 0.000 0.308 44 V C -0.171 175.834 176.094 -0.148 0.000 1.240 44 V CA -0.462 61.766 62.300 -0.120 0.000 1.063 44 V CB 1.525 33.299 31.823 -0.081 0.000 1.076 44 V HN 0.672 nan 8.190 nan 0.000 0.446 45 S N 1.664 117.289 115.700 -0.125 0.000 2.603 45 S HA 0.394 4.864 4.470 0.000 0.000 0.268 45 S C -1.815 172.732 174.600 -0.087 0.000 1.317 45 S CA -0.421 57.707 58.200 -0.121 0.000 1.012 45 S CB 1.161 64.314 63.200 -0.078 0.000 0.926 45 S HN 0.821 nan 8.310 nan 0.000 0.539 46 P HA -0.078 nan 4.420 nan 0.000 0.216 46 P C -1.580 175.692 177.300 -0.047 0.000 1.153 46 P CA 1.310 64.373 63.100 -0.062 0.000 0.858 46 P CB -0.956 30.709 31.700 -0.059 0.000 0.789 47 P HA 0.030 nan 4.420 nan 0.000 0.237 47 P C 0.951 178.233 177.300 -0.029 0.000 1.178 47 P CA 0.969 64.051 63.100 -0.030 0.000 0.766 47 P CB -0.260 31.426 31.700 -0.024 0.000 0.876 48 L N -2.049 119.153 121.223 -0.035 0.000 2.693 48 L HA 0.088 4.429 4.340 0.000 0.000 0.235 48 L C 1.971 178.819 176.870 -0.036 0.000 1.127 48 L CA -0.012 54.808 54.840 -0.033 0.000 0.914 48 L CB -0.091 41.948 42.059 -0.034 0.000 1.193 48 L HN -0.242 nan 8.230 nan 0.000 0.502 49 V N 0.080 119.970 119.914 -0.041 0.000 2.287 49 V HA -0.317 3.803 4.120 0.000 0.000 0.248 49 V C 2.652 178.726 176.094 -0.033 0.000 1.053 49 V CA 2.412 64.687 62.300 -0.041 0.000 1.027 49 V CB -0.593 31.205 31.823 -0.043 0.000 0.646 49 V HN 0.690 nan 8.190 nan 0.000 0.447 50 S N -0.438 115.245 115.700 -0.028 0.000 2.402 50 S HA -0.145 4.325 4.470 0.000 0.000 0.229 50 S C 1.930 176.517 174.600 -0.021 0.000 1.021 50 S CA 1.547 59.733 58.200 -0.023 0.000 0.974 50 S CB -0.492 62.697 63.200 -0.020 0.000 0.800 50 S HN 0.314 nan 8.310 nan 0.000 0.484 51 V N 2.592 122.494 119.914 -0.021 0.000 2.295 51 V HA -0.117 4.003 4.120 0.000 0.000 0.246 51 V C 3.188 179.270 176.094 -0.019 0.000 1.049 51 V CA 1.711 64.000 62.300 -0.018 0.000 1.024 51 V CB -1.544 30.270 31.823 -0.016 0.000 0.648 51 V HN 0.677 nan 8.190 nan 0.000 0.447 52 A N 0.052 122.858 122.820 -0.024 0.000 1.877 52 A HA -0.137 4.183 4.320 0.000 0.000 0.216 52 A C 2.411 179.979 177.584 -0.026 0.000 1.186 52 A CA 2.156 54.178 52.037 -0.025 0.000 0.620 52 A CB -0.851 18.130 19.000 -0.032 0.000 0.822 52 A HN 0.585 nan 8.150 nan 0.000 0.443 53 A N -0.641 122.162 122.820 -0.028 0.000 1.972 53 A HA 0.145 4.465 4.320 0.000 0.000 0.219 53 A C 2.286 179.856 177.584 -0.024 0.000 1.169 53 A CA 1.742 53.761 52.037 -0.029 0.000 0.635 53 A CB -1.182 17.801 19.000 -0.029 0.000 0.810 53 A HN 0.772 nan 8.150 nan 0.000 0.446 54 G N -0.762 108.025 108.800 -0.020 0.000 2.534 54 G HA2 0.073 4.033 3.960 0.000 0.000 0.217 54 G HA3 0.073 4.033 3.960 0.000 0.000 0.217 54 G C 1.152 176.043 174.900 -0.015 0.000 1.128 54 G CA 1.501 46.591 45.100 -0.017 0.000 0.784 54 G HN 1.110 nan 8.290 nan 0.000 0.542 55 V N -3.719 116.186 119.914 -0.016 0.000 3.432 55 V HA 0.717 4.837 4.120 0.000 0.000 0.298 55 V C 0.993 177.077 176.094 -0.017 0.000 1.464 55 V CA -0.089 62.203 62.300 -0.014 0.000 1.046 55 V CB -0.154 31.664 31.823 -0.009 0.000 0.887 55 V HN 0.312 nan 8.190 nan 0.000 0.441 56 A N 3.530 126.337 122.820 -0.023 0.000 2.450 56 A HA 0.645 4.965 4.320 0.000 0.000 0.255 56 A C -1.456 176.109 177.584 -0.031 0.000 1.096 56 A CA -0.737 51.283 52.037 -0.029 0.000 0.778 56 A CB -0.428 18.548 19.000 -0.040 0.000 1.031 56 A HN 0.515 nan 8.150 nan 0.000 0.494 57 P HA 0.137 nan 4.420 nan 0.000 0.274 57 P C 0.221 177.497 177.300 -0.041 0.000 1.256 57 P CA -0.379 62.702 63.100 -0.031 0.000 0.795 57 P CB 0.566 32.249 31.700 -0.028 0.000 1.038 58 S N -0.494 115.185 115.700 -0.036 0.000 2.593 58 S HA 0.229 4.699 4.470 0.000 0.000 0.300 58 S C 1.459 176.027 174.600 -0.054 0.000 1.267 58 S CA 1.242 59.418 58.200 -0.040 0.000 1.065 58 S CB -1.394 61.788 63.200 -0.029 0.000 0.807 58 S HN 0.936 nan 8.310 nan 0.000 0.499 59 G N 2.912 111.671 108.800 -0.070 0.000 2.268 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.240 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.240 59 G C -0.005 174.797 174.900 -0.162 0.000 1.010 59 G CA 0.170 45.212 45.100 -0.096 0.000 0.618 59 G HN 1.044 nan 8.290 nan 0.000 0.516 60 L N 2.367 123.503 121.223 -0.144 0.000 2.313 60 L HA 0.774 5.114 4.340 0.000 0.000 0.282 60 L C 0.865 177.604 176.870 -0.218 0.000 1.092 60 L CA 0.177 54.906 54.840 -0.184 0.000 0.831 60 L CB 0.558 42.551 42.059 -0.110 0.000 1.159 60 L HN 0.821 nan 8.230 nan 0.000 0.442 61 A N 6.307 128.914 122.820 -0.355 0.000 2.351 61 A HA 0.587 4.907 4.320 0.000 0.000 0.257 61 A C -0.394 177.093 177.584 -0.163 0.000 1.087 61 A CA -0.406 51.455 52.037 -0.293 0.000 0.798 61 A CB 0.187 18.908 19.000 -0.466 0.000 1.033 61 A HN 0.624 nan 8.150 nan 0.000 0.488 62 I N 1.276 121.784 120.570 -0.103 0.000 2.410 62 I HA 0.471 4.641 4.170 0.000 0.000 0.286 62 I C 0.380 176.464 176.117 -0.056 0.000 1.009 62 I CA -0.154 61.103 61.300 -0.070 0.000 1.111 62 I CB 0.747 38.711 38.000 -0.060 0.000 1.262 62 I HN 0.686 nan 8.210 nan 0.000 0.443 63 A N 5.256 128.043 122.820 -0.055 0.000 2.305 63 A HA 0.903 5.224 4.320 0.000 0.000 0.322 63 A C -0.175 177.361 177.584 -0.081 0.000 1.187 63 A CA -0.463 51.538 52.037 -0.059 0.000 0.825 63 A CB 1.273 20.237 19.000 -0.060 0.000 1.164 63 A HN 0.836 nan 8.150 nan 0.000 0.498 64 A N 1.556 124.326 122.820 -0.083 0.000 2.350 64 A HA 0.699 5.019 4.320 0.000 0.000 0.324 64 A C 0.103 177.611 177.584 -0.126 0.000 1.118 64 A CA -0.244 51.729 52.037 -0.106 0.000 0.783 64 A CB 0.908 19.861 19.000 -0.078 0.000 1.236 64 A HN 2.062 nan 8.150 nan 0.000 0.457 65 V N -0.639 119.156 119.914 -0.198 0.000 2.834 65 V HA 0.846 4.966 4.120 0.000 0.000 0.301 65 V C 0.294 176.341 176.094 -0.079 0.000 1.066 65 V CA -0.052 62.124 62.300 -0.206 0.000 1.052 65 V CB 0.962 32.421 31.823 -0.608 0.000 1.021 65 V HN 1.782 nan 8.190 nan 0.000 0.480 66 A N 2.301 125.126 122.820 0.010 0.000 2.422 66 A HA 0.795 5.116 4.320 0.000 0.000 0.302 66 A C 0.738 178.350 177.584 0.048 0.000 1.041 66 A CA -0.207 51.833 52.037 0.004 0.000 0.708 66 A CB 1.189 20.186 19.000 -0.006 0.000 1.257 66 A HN 2.680 nan 8.150 nan 0.000 0.414 67 G N 0.093 108.850 108.800 -0.071 0.000 2.249 67 G HA2 -0.202 3.758 3.960 0.000 0.000 0.273 67 G HA3 -0.202 3.758 3.960 0.000 0.000 0.273 67 G C -0.159 174.823 174.900 0.135 0.000 1.036 67 G CA 0.911 45.966 45.100 -0.075 0.000 0.824 67 G HN 1.599 nan 8.290 nan 0.000 0.504 68 F N 0.763 120.678 119.950 -0.059 0.000 2.480 68 F HA 0.696 5.223 4.527 0.000 0.000 0.329 68 F C -1.072 174.695 175.800 -0.056 0.000 1.091 68 F CA -2.060 55.929 58.000 -0.019 0.000 0.972 68 F CB 1.961 40.933 39.000 -0.046 0.000 1.150 68 F HN -0.076 nan 8.300 nan 0.000 0.467 69 P HA 0.038 nan 4.420 nan 0.000 0.257 69 P C 0.841 177.895 177.300 -0.409 0.000 1.241 69 P CA 0.648 63.084 63.100 -1.107 0.000 0.816 69 P CB 0.339 31.319 31.700 -1.200 0.000 1.150 70 S N -0.427 115.182 115.700 -0.151 0.000 2.436 70 S HA 0.161 4.631 4.470 0.000 0.000 0.228 70 S C 1.905 176.490 174.600 -0.025 0.000 1.014 70 S CA 1.044 59.198 58.200 -0.077 0.000 0.950 70 S CB -1.326 61.815 63.200 -0.097 0.000 0.784 70 S HN 0.270 nan 8.310 nan 0.000 0.504 71 G N 1.267 110.101 108.800 0.057 0.000 2.189 71 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 71 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 71 G C 0.233 175.157 174.900 0.041 0.000 0.975 71 G CA 0.500 45.656 45.100 0.093 0.000 0.644 71 G HN 0.480 nan 8.290 nan 0.000 0.537 72 K N 1.843 122.155 120.400 -0.146 0.000 2.333 72 K HA 0.323 4.643 4.320 0.000 0.000 0.241 72 K C -0.135 176.128 176.600 -0.562 0.000 1.193 72 K CA 0.019 56.144 56.287 -0.270 0.000 1.142 72 K CB -0.123 32.231 32.500 -0.242 0.000 1.731 72 K HN 0.658 nan 8.250 nan 0.000 0.344 73 H N -0.573 118.494 119.070 -0.004 0.000 2.930 73 H HA 0.181 4.737 4.556 0.000 0.000 0.371 73 H C 0.101 175.430 175.328 0.002 0.000 1.169 73 H CA -0.983 55.065 56.048 -0.000 0.000 1.157 73 H CB 2.042 31.807 29.762 0.005 0.000 1.789 73 H HN 0.072 nan 8.280 nan 0.000 0.547 74 V N 0.392 120.370 119.914 0.106 0.000 3.051 74 V HA 0.123 4.243 4.120 0.000 0.000 0.306 74 V C -1.856 174.278 176.094 0.066 0.000 1.083 74 V CA -1.268 61.069 62.300 0.061 0.000 1.104 74 V CB 0.843 32.689 31.823 0.038 0.000 1.027 74 V HN 0.531 nan 8.190 nan 0.000 0.483 75 P HA -0.025 nan 4.420 nan 0.000 0.215 75 P C 1.678 178.998 177.300 0.032 0.000 1.153 75 P CA 2.049 65.172 63.100 0.039 0.000 0.853 75 P CB -0.153 31.564 31.700 0.028 0.000 0.788 76 G N -0.297 108.519 108.800 0.028 0.000 2.450 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 76 G C 1.431 176.343 174.900 0.019 0.000 1.130 76 G CA 0.476 45.588 45.100 0.020 0.000 0.760 76 G HN 0.157 nan 8.290 nan 0.000 0.557 77 I N 0.710 121.298 120.570 0.029 0.000 2.333 77 I HA -0.029 4.142 4.170 0.000 0.000 0.246 77 I C 2.598 178.712 176.117 -0.005 0.000 1.106 77 I CA 1.040 62.352 61.300 0.019 0.000 1.411 77 I CB -0.833 37.199 38.000 0.054 0.000 1.082 77 I HN 0.210 nan 8.210 nan 0.000 0.420 78 K N 1.034 121.441 120.400 0.012 0.000 2.032 78 K HA -0.154 4.166 4.320 0.000 0.000 0.209 78 K C 2.208 178.805 176.600 -0.005 0.000 1.048 78 K CA 1.715 57.998 56.287 -0.005 0.000 0.927 78 K CB -0.218 32.300 32.500 0.030 0.000 0.712 78 K HN 0.272 nan 8.250 nan 0.000 0.441 79 A N 1.013 123.837 122.820 0.007 0.000 1.877 79 A HA -0.145 4.175 4.320 0.000 0.000 0.216 79 A C 2.264 179.847 177.584 -0.002 0.000 1.186 79 A CA 2.033 54.073 52.037 0.006 0.000 0.620 79 A CB -0.955 18.052 19.000 0.011 0.000 0.822 79 A HN 0.262 nan 8.150 nan 0.000 0.443 80 T N -0.555 113.997 114.554 -0.004 0.000 2.821 80 T HA -0.128 4.223 4.350 0.000 0.000 0.267 80 T C 1.837 176.527 174.700 -0.017 0.000 1.046 80 T CA 1.516 63.611 62.100 -0.008 0.000 1.139 80 T CB -0.202 68.663 68.868 -0.005 0.000 0.871 80 T HN 0.725 nan 8.240 nan 0.000 0.454 81 E N 1.117 121.300 120.200 -0.028 0.000 2.085 81 E HA -0.140 4.211 4.350 0.000 0.000 0.194 81 E C 2.359 178.939 176.600 -0.033 0.000 0.994 81 E CA 1.129 57.505 56.400 -0.041 0.000 0.801 81 E CB -0.264 29.393 29.700 -0.072 0.000 0.743 81 E HN 0.466 nan 8.360 nan 0.000 0.453 82 A N 1.054 123.859 122.820 -0.025 0.000 1.877 82 A HA -0.270 4.051 4.320 0.000 0.000 0.216 82 A C 2.131 179.706 177.584 -0.014 0.000 1.186 82 A CA 1.810 53.836 52.037 -0.017 0.000 0.620 82 A CB -0.723 18.273 19.000 -0.006 0.000 0.822 82 A HN 0.487 nan 8.150 nan 0.000 0.443 83 E N -0.206 119.988 120.200 -0.010 0.000 2.058 83 E HA -0.186 4.164 4.350 0.000 0.000 0.194 83 E C 1.952 178.545 176.600 -0.012 0.000 0.997 83 E CA 1.260 57.655 56.400 -0.008 0.000 0.801 83 E CB -0.231 29.466 29.700 -0.005 0.000 0.746 83 E HN 0.626 nan 8.360 nan 0.000 0.450 84 L N 0.297 121.511 121.223 -0.016 0.000 2.046 84 L HA -0.180 4.160 4.340 0.000 0.000 0.208 84 L C 2.647 179.504 176.870 -0.021 0.000 1.077 84 L CA 1.139 55.968 54.840 -0.018 0.000 0.747 84 L CB -0.430 41.617 42.059 -0.020 0.000 0.896 84 L HN 0.222 nan 8.230 nan 0.000 0.432 85 A N -0.519 122.285 122.820 -0.026 0.000 1.898 85 A HA -0.121 4.199 4.320 0.000 0.000 0.216 85 A C 2.335 179.904 177.584 -0.026 0.000 1.181 85 A CA 1.509 53.528 52.037 -0.030 0.000 0.620 85 A CB -0.738 18.239 19.000 -0.038 0.000 0.819 85 A HN 0.178 nan 8.150 nan 0.000 0.442 86 V N -0.013 119.889 119.914 -0.020 0.000 2.343 86 V HA -0.269 3.851 4.120 0.000 0.000 0.247 86 V C 3.046 179.131 176.094 -0.015 0.000 1.051 86 V CA 1.933 64.224 62.300 -0.015 0.000 1.036 86 V CB -1.200 30.617 31.823 -0.008 0.000 0.654 86 V HN 0.607 nan 8.190 nan 0.000 0.451 87 A N -0.152 122.659 122.820 -0.014 0.000 2.024 87 A HA -0.087 4.233 4.320 0.000 0.000 0.220 87 A C 2.262 179.837 177.584 -0.015 0.000 1.164 87 A CA 1.926 53.955 52.037 -0.013 0.000 0.643 87 A CB -0.556 18.437 19.000 -0.011 0.000 0.806 87 A HN 0.605 nan 8.150 nan 0.000 0.451 88 A N -2.340 120.469 122.820 -0.019 0.000 2.169 88 A HA 0.420 4.740 4.320 0.000 0.000 0.212 88 A C 1.681 179.252 177.584 -0.023 0.000 1.153 88 A CA 1.394 53.418 52.037 -0.021 0.000 0.756 88 A CB -0.457 18.528 19.000 -0.024 0.000 0.813 88 A HN 1.712 nan 8.150 nan 0.000 0.471 89 G N -2.568 106.218 108.800 -0.023 0.000 2.273 89 G HA2 0.237 4.197 3.960 0.000 0.000 0.162 89 G HA3 0.237 4.197 3.960 0.000 0.000 0.162 89 G C 0.363 175.245 174.900 -0.030 0.000 1.006 89 G CA -0.022 45.062 45.100 -0.026 0.000 0.704 89 G HN 1.327 nan 8.290 nan 0.000 0.487 90 A N 0.768 123.570 122.820 -0.030 0.000 2.462 90 A HA 0.638 4.958 4.320 0.000 0.000 0.243 90 A C 1.500 179.069 177.584 -0.024 0.000 1.076 90 A CA 1.545 53.562 52.037 -0.033 0.000 0.773 90 A CB 0.395 19.374 19.000 -0.035 0.000 1.010 90 A HN 1.368 nan 8.150 nan 0.000 0.493 91 T N -0.956 113.583 114.554 -0.025 0.000 3.001 91 T HA 0.295 4.646 4.350 0.000 0.000 0.251 91 T C 0.233 174.937 174.700 0.007 0.000 1.040 91 T CA 0.332 62.427 62.100 -0.010 0.000 0.985 91 T CB -0.094 68.763 68.868 -0.020 0.000 1.011 91 T HN 0.707 nan 8.240 nan 0.000 0.509 92 E N 0.754 120.952 120.200 -0.003 0.000 2.340 92 E HA 0.587 4.937 4.350 0.000 0.000 0.273 92 E C -1.400 175.188 176.600 -0.020 0.000 0.891 92 E CA -1.048 55.352 56.400 -0.000 0.000 0.757 92 E CB 2.263 31.960 29.700 -0.004 0.000 1.231 92 E HN 0.086 nan 8.360 nan 0.000 0.439 93 I N 1.912 122.474 120.570 -0.013 0.000 2.466 93 I HA 0.267 4.437 4.170 0.000 0.000 0.289 93 I C -1.062 175.046 176.117 -0.013 0.000 1.026 93 I CA -0.782 60.508 61.300 -0.018 0.000 1.078 93 I CB 1.739 39.738 38.000 -0.002 0.000 1.249 93 I HN 0.465 nan 8.210 nan 0.000 0.429 94 D N 7.328 127.713 120.400 -0.025 0.000 2.454 94 D HA 0.413 5.053 4.640 0.000 0.000 0.225 94 D C 0.242 176.575 176.300 0.056 0.000 1.081 94 D CA -0.225 53.777 54.000 0.004 0.000 0.864 94 D CB 1.067 41.852 40.800 -0.024 0.000 1.040 94 D HN 0.441 nan 8.370 nan 0.000 0.517 95 M N -0.314 119.332 119.600 0.076 0.000 2.342 95 M HA 0.639 5.119 4.480 0.000 0.000 0.332 95 M C -0.859 175.521 176.300 0.133 0.000 1.166 95 M CA -0.767 54.592 55.300 0.099 0.000 1.086 95 M CB 1.342 33.984 32.600 0.069 0.000 1.541 95 M HN -0.151 nan 8.290 nan 0.000 0.462 96 V N 4.303 124.305 119.914 0.146 0.000 2.427 96 V HA 0.413 4.533 4.120 0.000 0.000 0.286 96 V C 0.407 176.554 176.094 0.089 0.000 1.034 96 V CA -0.983 61.391 62.300 0.123 0.000 0.893 96 V CB 1.082 32.969 31.823 0.106 0.000 0.982 96 V HN 0.948 nan 8.190 nan 0.000 0.452 97 I N 0.316 120.926 120.570 0.067 0.000 3.194 97 I HA 0.337 4.507 4.170 0.000 0.000 0.283 97 I C 0.342 176.483 176.117 0.041 0.000 1.199 97 I CA -0.128 61.202 61.300 0.050 0.000 1.328 97 I CB 0.393 38.415 38.000 0.038 0.000 1.404 97 I HN 0.515 nan 8.210 nan 0.000 0.618 98 D N 3.440 123.858 120.400 0.030 0.000 2.402 98 D HA 0.131 4.771 4.640 0.000 0.000 0.235 98 D C 1.005 177.307 176.300 0.003 0.000 1.226 98 D CA -0.183 53.824 54.000 0.012 0.000 0.918 98 D CB 1.130 41.934 40.800 0.007 0.000 1.043 98 D HN 0.484 nan 8.370 nan 0.000 0.506 99 V N 4.167 124.080 119.914 -0.002 0.000 2.332 99 V HA -0.164 3.956 4.120 0.000 0.000 0.248 99 V C 2.491 178.572 176.094 -0.021 0.000 1.055 99 V CA 2.111 64.404 62.300 -0.011 0.000 1.038 99 V CB -0.668 31.143 31.823 -0.021 0.000 0.651 99 V HN 0.674 nan 8.190 nan 0.000 0.450 100 G N -0.423 108.357 108.800 -0.033 0.000 2.422 100 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 100 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 100 G C 1.778 176.658 174.900 -0.033 0.000 1.146 100 G CA 0.999 46.070 45.100 -0.049 0.000 0.769 100 G HN 0.607 nan 8.290 nan 0.000 0.547 101 A N 1.305 124.113 122.820 -0.020 0.000 1.908 101 A HA 0.188 4.509 4.320 0.000 0.000 0.218 101 A C 2.832 180.412 177.584 -0.006 0.000 1.181 101 A CA 2.418 54.448 52.037 -0.012 0.000 0.627 101 A CB -0.863 18.135 19.000 -0.004 0.000 0.818 101 A HN 0.803 nan 8.150 nan 0.000 0.445 102 A N -0.400 122.418 122.820 -0.002 0.000 1.902 102 A HA -0.045 4.275 4.320 0.000 0.000 0.217 102 A C 2.153 179.739 177.584 0.004 0.000 1.181 102 A CA 1.539 53.579 52.037 0.004 0.000 0.623 102 A CB -0.606 18.399 19.000 0.009 0.000 0.818 102 A HN 0.477 nan 8.150 nan 0.000 0.443 103 L N -0.916 120.305 121.223 -0.002 0.000 2.201 103 L HA -0.112 4.228 4.340 0.000 0.000 0.212 103 L C 2.795 179.660 176.870 -0.008 0.000 1.105 103 L CA 0.776 55.616 54.840 -0.001 0.000 0.775 103 L CB -0.332 41.713 42.059 -0.024 0.000 0.913 103 L HN 0.429 nan 8.230 nan 0.000 0.440 104 A N -0.464 122.347 122.820 -0.015 0.000 2.206 104 A HA 0.211 4.532 4.320 0.000 0.000 0.211 104 A C 1.812 179.393 177.584 -0.005 0.000 1.158 104 A CA 0.852 52.881 52.037 -0.013 0.000 0.761 104 A CB -0.467 18.522 19.000 -0.018 0.000 0.801 104 A HN 0.519 nan 8.150 nan 0.000 0.473 105 G N -0.650 108.150 108.800 -0.000 0.000 2.157 105 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 105 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 105 G C 0.128 175.029 174.900 0.002 0.000 0.979 105 G CA 0.380 45.482 45.100 0.003 0.000 0.650 105 G HN 0.490 nan 8.290 nan 0.000 0.529 106 D N 1.051 121.451 120.400 0.001 0.000 2.845 106 D HA 0.316 4.956 4.640 0.000 0.000 0.235 106 D C 1.941 178.244 176.300 0.004 0.000 1.158 106 D CA -0.600 53.400 54.000 0.001 0.000 0.990 106 D CB -0.270 40.529 40.800 -0.002 0.000 1.094 106 D HN 0.120 nan 8.370 nan 0.000 0.486 107 L N 0.801 122.028 121.223 0.006 0.000 2.291 107 L HA -0.072 4.268 4.340 0.000 0.000 0.214 107 L C 1.442 178.318 176.870 0.009 0.000 1.120 107 L CA 0.984 55.828 54.840 0.008 0.000 0.799 107 L CB -0.497 41.567 42.059 0.009 0.000 0.925 107 L HN 0.202 nan 8.230 nan 0.000 0.446 108 D N 0.361 120.765 120.400 0.007 0.000 2.117 108 D HA -0.133 4.507 4.640 0.000 0.000 0.197 108 D C 2.247 178.552 176.300 0.009 0.000 0.987 108 D CA 1.448 55.452 54.000 0.008 0.000 0.829 108 D CB 0.194 40.998 40.800 0.006 0.000 0.961 108 D HN 0.250 nan 8.370 nan 0.000 0.460 109 A N 0.569 123.393 122.820 0.008 0.000 1.902 109 A HA -0.123 4.197 4.320 0.000 0.000 0.217 109 A C 2.525 180.117 177.584 0.013 0.000 1.181 109 A CA 1.156 53.199 52.037 0.009 0.000 0.623 109 A CB -0.693 18.310 19.000 0.006 0.000 0.818 109 A HN 0.143 nan 8.150 nan 0.000 0.443 110 V N -0.434 119.488 119.914 0.013 0.000 2.295 110 V HA -0.225 3.895 4.120 0.000 0.000 0.246 110 V C 2.801 178.907 176.094 0.020 0.000 1.049 110 V CA 2.321 64.632 62.300 0.018 0.000 1.024 110 V CB -0.910 30.923 31.823 0.017 0.000 0.648 110 V HN 0.658 nan 8.190 nan 0.000 0.447 111 S N -0.061 115.649 115.700 0.017 0.000 2.359 111 S HA -0.219 4.251 4.470 0.000 0.000 0.224 111 S C 2.146 176.757 174.600 0.018 0.000 1.035 111 S CA 1.746 59.957 58.200 0.017 0.000 1.018 111 S CB -0.407 62.802 63.200 0.014 0.000 0.876 111 S HN 0.624 nan 8.310 nan 0.000 0.448 112 A N 0.715 123.544 122.820 0.016 0.000 1.933 112 A HA -0.126 4.194 4.320 0.000 0.000 0.218 112 A C 1.901 179.497 177.584 0.020 0.000 1.175 112 A CA 2.105 54.151 52.037 0.016 0.000 0.628 112 A CB -1.054 17.954 19.000 0.014 0.000 0.814 112 A HN 0.664 nan 8.150 nan 0.000 0.444 113 D N -0.025 120.389 120.400 0.023 0.000 2.097 113 D HA -0.108 4.532 4.640 0.000 0.000 0.197 113 D C 1.734 178.053 176.300 0.031 0.000 0.984 113 D CA 1.442 55.460 54.000 0.029 0.000 0.826 113 D CB -0.238 40.582 40.800 0.033 0.000 0.973 113 D HN 0.475 nan 8.370 nan 0.000 0.460 114 I N -0.009 120.580 120.570 0.031 0.000 2.226 114 I HA -0.237 3.933 4.170 0.000 0.000 0.245 114 I C 2.293 178.427 176.117 0.029 0.000 1.100 114 I CA 1.199 62.520 61.300 0.034 0.000 1.374 114 I CB -0.499 37.522 38.000 0.035 0.000 1.057 114 I HN 0.033 nan 8.210 nan 0.000 0.413 115 T N 0.816 115.385 114.554 0.024 0.000 2.746 115 T HA -0.159 4.191 4.350 0.000 0.000 0.267 115 T C 2.096 176.808 174.700 0.020 0.000 1.039 115 T CA 1.460 63.573 62.100 0.021 0.000 1.142 115 T CB -0.325 68.553 68.868 0.017 0.000 0.866 115 T HN 0.485 nan 8.240 nan 0.000 0.444 116 A N 1.024 123.856 122.820 0.020 0.000 1.877 116 A HA -0.069 4.251 4.320 0.000 0.000 0.216 116 A C 2.593 180.189 177.584 0.019 0.000 1.186 116 A CA 1.534 53.582 52.037 0.018 0.000 0.620 116 A CB -1.045 17.966 19.000 0.019 0.000 0.822 116 A HN 0.359 nan 8.150 nan 0.000 0.443 117 V N 0.123 120.050 119.914 0.022 0.000 2.295 117 V HA -0.252 3.868 4.120 0.000 0.000 0.246 117 V C 2.646 178.753 176.094 0.022 0.000 1.049 117 V CA 2.366 64.679 62.300 0.022 0.000 1.024 117 V CB -0.896 30.943 31.823 0.027 0.000 0.648 117 V HN 0.675 nan 8.190 nan 0.000 0.447 118 R N 1.035 121.551 120.500 0.025 0.000 2.103 118 R HA -0.195 4.145 4.340 0.000 0.000 0.242 118 R C 2.170 178.482 176.300 0.021 0.000 1.142 118 R CA 1.905 58.020 56.100 0.026 0.000 0.960 118 R CB -0.472 29.845 30.300 0.027 0.000 0.858 118 R HN 0.484 nan 8.270 nan 0.000 0.439 119 K N -0.696 119.714 120.400 0.018 0.000 2.155 119 K HA 0.031 4.352 4.320 0.000 0.000 0.203 119 K C 1.947 178.555 176.600 0.013 0.000 1.052 119 K CA 1.108 57.404 56.287 0.015 0.000 0.948 119 K CB -0.029 32.479 32.500 0.013 0.000 0.728 119 K HN 0.290 nan 8.250 nan 0.000 0.448 120 A N 1.135 123.962 122.820 0.012 0.000 2.016 120 A HA -0.036 4.284 4.320 0.000 0.000 0.217 120 A C 1.382 178.971 177.584 0.009 0.000 1.162 120 A CA 0.958 53.000 52.037 0.009 0.000 0.662 120 A CB 0.058 19.063 19.000 0.008 0.000 0.812 120 A HN 0.150 nan 8.150 nan 0.000 0.450 121 V N -4.725 115.196 119.914 0.012 0.000 2.468 121 V HA 0.651 4.771 4.120 0.000 0.000 0.256 121 V C 1.101 177.206 176.094 0.018 0.000 0.998 121 V CA 0.172 62.480 62.300 0.013 0.000 1.114 121 V CB -0.768 31.062 31.823 0.012 0.000 1.378 121 V HN 0.369 nan 8.190 nan 0.000 0.573 122 R N 1.441 121.952 120.500 0.017 0.000 2.120 122 R HA 0.230 4.571 4.340 0.000 0.000 0.234 122 R C 2.002 178.316 176.300 0.023 0.000 1.123 122 R CA 1.952 58.064 56.100 0.020 0.000 0.975 122 R CB -0.795 29.515 30.300 0.016 0.000 0.866 122 R HN 1.254 nan 8.270 nan 0.000 0.446 123 A N -0.313 122.519 122.820 0.021 0.000 2.218 123 A HA 0.675 4.995 4.320 0.000 0.000 0.209 123 A C 1.502 179.104 177.584 0.030 0.000 1.168 123 A CA 0.493 52.544 52.037 0.023 0.000 0.804 123 A CB -0.258 18.752 19.000 0.017 0.000 0.834 123 A HN 0.873 nan 8.150 nan 0.000 0.482 124 A N -0.314 122.524 122.820 0.030 0.000 2.287 124 A HA 0.533 4.853 4.320 0.000 0.000 0.273 124 A C 0.380 177.997 177.584 0.055 0.000 1.091 124 A CA -0.074 51.983 52.037 0.035 0.000 0.817 124 A CB -0.095 18.919 19.000 0.023 0.000 1.069 124 A HN 0.192 nan 8.150 nan 0.000 0.492 125 T N 1.674 116.269 114.554 0.069 0.000 2.779 125 T HA 0.370 4.720 4.350 0.000 0.000 0.296 125 T C -0.349 174.400 174.700 0.083 0.000 0.938 125 T CA 0.250 62.412 62.100 0.104 0.000 1.119 125 T CB 0.024 68.971 68.868 0.133 0.000 0.891 125 T HN 0.454 nan 8.240 nan 0.000 0.526 126 L N 5.172 126.459 121.223 0.106 0.000 2.287 126 L HA 0.459 4.799 4.340 0.000 0.000 0.287 126 L C -0.358 176.590 176.870 0.130 0.000 1.022 126 L CA -0.258 54.634 54.840 0.087 0.000 0.814 126 L CB 0.530 42.632 42.059 0.073 0.000 1.217 126 L HN 0.460 nan 8.230 nan 0.000 0.420 127 K N 4.732 125.184 120.400 0.086 0.000 2.182 127 K HA 0.604 4.924 4.320 0.000 0.000 0.262 127 K C -1.254 175.404 176.600 0.097 0.000 0.957 127 K CA -0.906 55.447 56.287 0.111 0.000 0.842 127 K CB 2.401 34.901 32.500 -0.001 0.000 1.099 127 K HN 0.347 nan 8.250 nan 0.000 0.438 128 V N 4.800 124.783 119.914 0.114 0.000 2.328 128 V HA 0.270 4.391 4.120 0.000 0.000 0.278 128 V C 0.022 176.174 176.094 0.097 0.000 1.021 128 V CA -0.780 61.576 62.300 0.094 0.000 0.838 128 V CB 0.864 32.735 31.823 0.080 0.000 0.999 128 V HN 0.653 nan 8.190 nan 0.000 0.447 129 I N 5.756 126.387 120.570 0.102 0.000 2.421 129 I HA 0.074 4.244 4.170 0.000 0.000 0.291 129 I C 1.244 177.407 176.117 0.077 0.000 1.089 129 I CA 0.066 61.429 61.300 0.105 0.000 1.354 129 I CB 1.346 39.435 38.000 0.148 0.000 1.413 129 I HN 0.623 nan 8.210 nan 0.000 0.513 130 V N 2.112 122.063 119.914 0.061 0.000 3.608 130 V HA 0.130 4.250 4.120 0.000 0.000 0.269 130 V C 0.877 176.981 176.094 0.017 0.000 1.245 130 V CA 0.126 62.450 62.300 0.039 0.000 1.138 130 V CB -0.753 31.092 31.823 0.036 0.000 0.841 130 V HN 0.931 nan 8.190 nan 0.000 0.451 131 E N 1.633 121.844 120.200 0.018 0.000 2.240 131 E HA -0.235 4.115 4.350 0.000 0.000 0.194 131 E C 1.267 177.843 176.600 -0.039 0.000 1.385 131 E CA 0.687 57.073 56.400 -0.023 0.000 0.686 131 E CB -1.443 28.212 29.700 -0.077 0.000 1.125 131 E HN 1.026 nan 8.360 nan 0.000 0.359 132 S N -0.434 115.261 115.700 -0.009 0.000 2.382 132 S HA -0.196 4.274 4.470 0.000 0.000 0.228 132 S C 2.108 176.691 174.600 -0.029 0.000 1.027 132 S CA 0.951 59.146 58.200 -0.009 0.000 0.991 132 S CB -0.177 63.028 63.200 0.007 0.000 0.823 132 S HN 0.629 nan 8.310 nan 0.000 0.469 133 A N 1.977 124.775 122.820 -0.036 0.000 1.933 133 A HA 0.316 4.636 4.320 0.000 0.000 0.218 133 A C 2.495 180.022 177.584 -0.095 0.000 1.175 133 A CA 1.659 53.666 52.037 -0.050 0.000 0.628 133 A CB -1.325 17.662 19.000 -0.020 0.000 0.814 133 A HN 0.823 nan 8.150 nan 0.000 0.444 134 A N -0.218 122.521 122.820 -0.135 0.000 1.897 134 A HA 0.066 4.386 4.320 0.000 0.000 0.215 134 A C 2.129 179.733 177.584 0.033 0.000 1.181 134 A CA 1.256 53.232 52.037 -0.103 0.000 0.620 134 A CB -0.555 18.255 19.000 -0.318 0.000 0.821 134 A HN 0.450 nan 8.150 nan 0.000 0.443 135 L N -0.566 120.659 121.223 0.005 0.000 2.046 135 L HA -0.194 4.146 4.340 0.000 0.000 0.208 135 L C 2.554 179.433 176.870 0.015 0.000 1.077 135 L CA 1.114 55.975 54.840 0.035 0.000 0.747 135 L CB -0.627 41.441 42.059 0.015 0.000 0.896 135 L HN 0.365 nan 8.230 nan 0.000 0.432 136 L N -0.447 120.760 121.223 -0.027 0.000 2.056 136 L HA -0.201 4.139 4.340 0.000 0.000 0.207 136 L C 2.654 179.470 176.870 -0.090 0.000 1.078 136 L CA 1.282 56.095 54.840 -0.044 0.000 0.749 136 L CB -0.447 41.585 42.059 -0.045 0.000 0.901 136 L HN 0.325 nan 8.230 nan 0.000 0.433 137 E N 0.189 120.277 120.200 -0.186 0.000 2.047 137 E HA -0.209 4.141 4.350 0.000 0.000 0.191 137 E C 1.900 178.274 176.600 -0.376 0.000 0.987 137 E CA 1.473 57.650 56.400 -0.370 0.000 0.799 137 E CB 0.025 29.337 29.700 -0.647 0.000 0.752 137 E HN 0.392 nan 8.360 nan 0.000 0.449 138 F N -0.763 119.183 119.950 -0.007 0.000 2.746 138 F HA 0.208 4.735 4.527 0.000 0.000 0.297 138 F C 2.148 177.945 175.800 -0.004 0.000 1.113 138 F CA 0.339 58.338 58.000 -0.002 0.000 1.367 138 F CB 0.641 39.640 39.000 -0.002 0.000 1.111 138 F HN 0.004 nan 8.300 nan 0.000 0.590 139 S N -1.705 114.066 115.700 0.119 0.000 4.098 139 S HA 0.653 5.123 4.470 0.000 0.000 0.193 139 S C 0.480 175.099 174.600 0.032 0.000 1.049 139 S CA 0.520 58.764 58.200 0.073 0.000 1.034 139 S CB 0.228 63.470 63.200 0.070 0.000 1.380 139 S HN 0.366 nan 8.310 nan 0.000 0.629 140 G N 0.634 109.445 108.800 0.019 0.000 2.350 140 G HA2 0.136 4.096 3.960 0.000 0.000 0.282 140 G HA3 0.136 4.096 3.960 0.000 0.000 0.282 140 G C -0.427 174.475 174.900 0.004 0.000 1.314 140 G CA 0.102 45.204 45.100 0.004 0.000 0.915 140 G HN 0.259 nan 8.290 nan 0.000 0.499 141 E N 0.352 120.552 120.200 0.001 0.000 2.077 141 E HA -0.090 4.261 4.350 0.000 0.000 0.193 141 E C -0.522 176.081 176.600 0.005 0.000 0.989 141 E CA 1.718 58.120 56.400 0.002 0.000 0.800 141 E CB -0.359 29.341 29.700 0.000 0.000 0.746 141 E HN 0.264 nan 8.360 nan 0.000 0.452 142 P HA -0.158 nan 4.420 nan 0.000 0.216 142 P C 1.521 178.827 177.300 0.010 0.000 1.150 142 P CA 0.797 63.901 63.100 0.008 0.000 0.837 142 P CB 0.034 31.739 31.700 0.008 0.000 0.786 143 L N -0.873 120.357 121.223 0.013 0.000 2.056 143 L HA -0.099 4.241 4.340 0.000 0.000 0.207 143 L C 2.098 178.976 176.870 0.014 0.000 1.078 143 L CA 1.597 56.446 54.840 0.016 0.000 0.749 143 L CB -1.498 40.575 42.059 0.022 0.000 0.901 143 L HN -0.134 nan 8.230 nan 0.000 0.433 144 L N 0.063 121.294 121.223 0.012 0.000 2.012 144 L HA -0.131 4.209 4.340 0.000 0.000 0.210 144 L C 2.511 179.388 176.870 0.012 0.000 1.073 144 L CA 2.220 57.067 54.840 0.012 0.000 0.748 144 L CB -1.237 40.826 42.059 0.008 0.000 0.891 144 L HN 0.287 nan 8.230 nan 0.000 0.431 145 A N -0.958 121.868 122.820 0.009 0.000 1.902 145 A HA -0.218 4.102 4.320 0.000 0.000 0.217 145 A C 2.036 179.625 177.584 0.009 0.000 1.181 145 A CA 1.866 53.908 52.037 0.008 0.000 0.623 145 A CB -0.854 18.149 19.000 0.005 0.000 0.818 145 A HN 0.549 nan 8.150 nan 0.000 0.443 146 D N -0.289 120.117 120.400 0.009 0.000 2.117 146 D HA -0.096 4.544 4.640 0.000 0.000 0.197 146 D C 2.067 178.375 176.300 0.012 0.000 0.987 146 D CA 1.392 55.398 54.000 0.010 0.000 0.829 146 D CB -0.343 40.463 40.800 0.010 0.000 0.961 146 D HN 0.215 nan 8.370 nan 0.000 0.460 147 V N 0.635 120.558 119.914 0.014 0.000 2.407 147 V HA -0.258 3.863 4.120 0.000 0.000 0.248 147 V C 2.671 178.777 176.094 0.019 0.000 1.055 147 V CA 1.152 63.462 62.300 0.018 0.000 1.049 147 V CB -0.501 31.333 31.823 0.019 0.000 0.662 147 V HN 0.289 nan 8.190 nan 0.000 0.455 148 C N -0.265 119.046 119.300 0.018 0.000 2.429 148 C HA -0.133 4.327 4.460 0.000 0.000 0.277 148 C C 2.884 177.881 174.990 0.012 0.000 1.262 148 C CA 0.836 59.865 59.018 0.017 0.000 1.733 148 C CB -1.160 26.588 27.740 0.013 0.000 2.010 148 C HN 0.508 nan 8.230 nan 0.000 0.483 149 R N 0.316 120.822 120.500 0.009 0.000 2.081 149 R HA -0.115 4.225 4.340 0.000 0.000 0.235 149 R C 2.075 178.381 176.300 0.009 0.000 1.131 149 R CA 1.362 57.466 56.100 0.007 0.000 0.960 149 R CB -0.526 29.777 30.300 0.005 0.000 0.856 149 R HN 0.419 nan 8.270 nan 0.000 0.436 150 V N 1.002 120.924 119.914 0.012 0.000 2.295 150 V HA -0.254 3.866 4.120 0.000 0.000 0.246 150 V C 2.456 178.561 176.094 0.018 0.000 1.049 150 V CA 2.002 64.311 62.300 0.015 0.000 1.024 150 V CB -0.717 31.115 31.823 0.016 0.000 0.648 150 V HN 0.418 nan 8.190 nan 0.000 0.447 151 A N 0.051 122.884 122.820 0.022 0.000 1.902 151 A HA -0.263 4.057 4.320 0.000 0.000 0.217 151 A C 2.423 180.021 177.584 0.023 0.000 1.181 151 A CA 2.080 54.134 52.037 0.029 0.000 0.623 151 A CB -0.605 18.418 19.000 0.038 0.000 0.818 151 A HN 0.490 nan 8.150 nan 0.000 0.443 152 R N -0.324 120.185 120.500 0.014 0.000 2.083 152 R HA -0.194 4.146 4.340 0.000 0.000 0.237 152 R C 1.218 177.522 176.300 0.007 0.000 1.137 152 R CA 2.058 58.162 56.100 0.006 0.000 0.951 152 R CB -0.445 29.853 30.300 -0.002 0.000 0.851 152 R HN 0.411 nan 8.270 nan 0.000 0.434 153 D N -0.040 120.365 120.400 0.008 0.000 2.264 153 D HA -0.066 4.574 4.640 0.000 0.000 0.208 153 D C 1.204 177.510 176.300 0.011 0.000 0.966 153 D CA 1.223 55.228 54.000 0.008 0.000 0.864 153 D CB 0.062 40.866 40.800 0.007 0.000 0.933 153 D HN 0.405 nan 8.370 nan 0.000 0.499 154 A N -0.538 122.291 122.820 0.015 0.000 2.251 154 A HA 0.467 4.787 4.320 0.000 0.000 0.209 154 A C 1.667 179.264 177.584 0.021 0.000 1.187 154 A CA 0.833 52.881 52.037 0.018 0.000 0.823 154 A CB -0.052 18.961 19.000 0.022 0.000 0.846 154 A HN 0.208 nan 8.150 nan 0.000 0.486 155 G N -1.855 106.956 108.800 0.020 0.000 2.144 155 G HA2 0.123 4.083 3.960 0.000 0.000 0.218 155 G HA3 0.123 4.083 3.960 0.000 0.000 0.218 155 G C 0.460 175.379 174.900 0.031 0.000 0.988 155 G CA 0.160 45.273 45.100 0.021 0.000 0.659 155 G HN 1.544 nan 8.290 nan 0.000 0.522 156 A N 0.023 122.866 122.820 0.038 0.000 2.466 156 A HA 0.508 4.828 4.320 0.000 0.000 0.238 156 A C 1.216 178.835 177.584 0.058 0.000 1.074 156 A CA 0.951 53.023 52.037 0.059 0.000 0.774 156 A CB 0.307 19.349 19.000 0.069 0.000 1.015 156 A HN 0.241 nan 8.150 nan 0.000 0.498 157 D N -0.265 120.198 120.400 0.106 0.000 2.301 157 D HA 0.157 4.798 4.640 0.000 0.000 0.206 157 D C -0.544 175.780 176.300 0.041 0.000 0.979 157 D CA 1.261 55.321 54.000 0.101 0.000 0.874 157 D CB 0.156 41.080 40.800 0.205 0.000 0.968 157 D HN 0.433 nan 8.370 nan 0.000 0.510 158 F N 0.187 120.142 119.950 0.009 0.000 2.599 158 F HA 0.257 4.784 4.527 0.000 0.000 0.311 158 F C -0.155 175.653 175.800 0.014 0.000 1.076 158 F CA -1.430 56.574 58.000 0.007 0.000 0.937 158 F CB 1.823 40.827 39.000 0.007 0.000 1.282 158 F HN -0.367 nan 8.300 nan 0.000 0.460 159 V N 0.267 120.297 119.914 0.192 0.000 2.630 159 V HA 0.737 4.857 4.120 0.000 0.000 0.305 159 V C -0.863 175.338 176.094 0.178 0.000 1.046 159 V CA -0.871 61.517 62.300 0.145 0.000 0.934 159 V CB 1.634 33.502 31.823 0.076 0.000 1.003 159 V HN 0.809 nan 8.190 nan 0.000 0.451 160 K N 1.606 122.085 120.400 0.131 0.000 2.422 160 K HA 0.479 4.799 4.320 0.000 0.000 0.251 160 K C 0.974 177.627 176.600 0.089 0.000 0.933 160 K CA 0.083 56.438 56.287 0.113 0.000 0.798 160 K CB 2.431 34.990 32.500 0.098 0.000 1.238 160 K HN 0.979 nan 8.250 nan 0.000 0.428 161 T N -0.619 113.982 114.554 0.078 0.000 2.701 161 T HA 0.017 4.367 4.350 0.000 0.000 0.263 161 T C 0.438 175.178 174.700 0.066 0.000 1.040 161 T CA 0.727 62.863 62.100 0.061 0.000 1.147 161 T CB -0.132 68.767 68.868 0.050 0.000 0.865 161 T HN 0.395 nan 8.240 nan 0.000 0.426 162 S N 0.073 115.826 115.700 0.090 0.000 2.550 162 S HA 0.475 4.945 4.470 0.000 0.000 0.270 162 S C 0.884 175.586 174.600 0.170 0.000 1.145 162 S CA -0.304 57.957 58.200 0.102 0.000 0.852 162 S CB 1.899 65.147 63.200 0.080 0.000 1.119 162 S HN 0.572 nan 8.310 nan 0.000 0.465 163 T N -1.259 113.405 114.554 0.183 0.000 2.985 163 T HA 0.275 4.625 4.350 0.000 0.000 0.266 163 T C 1.587 176.507 174.700 0.365 0.000 1.076 163 T CA 1.083 63.360 62.100 0.295 0.000 1.135 163 T CB -0.564 68.305 68.868 0.001 0.000 0.890 163 T HN 1.849 nan 8.240 nan 0.000 0.480 164 G N 0.567 109.464 108.800 0.162 0.000 2.184 164 G HA2 -0.249 3.712 3.960 0.000 0.000 0.264 164 G HA3 -0.249 3.712 3.960 0.000 0.000 0.264 164 G C 0.417 175.164 174.900 -0.255 0.000 0.975 164 G CA 0.341 45.423 45.100 -0.029 0.000 0.642 164 G HN 0.583 nan 8.290 nan 0.000 0.536 165 F N -0.337 119.633 119.950 0.032 0.000 2.728 165 F HA 0.373 4.900 4.527 0.000 0.000 0.314 165 F C 1.202 176.995 175.800 -0.012 0.000 1.094 165 F CA -0.433 57.561 58.000 -0.010 0.000 1.217 165 F CB 0.450 39.399 39.000 -0.084 0.000 1.056 165 F HN 0.250 nan 8.300 nan 0.000 0.577 166 H N 2.848 121.977 119.070 0.098 0.000 2.502 166 H HA 0.195 4.751 4.556 0.000 0.000 0.327 166 H C -1.773 173.587 175.328 0.052 0.000 1.099 166 H CA -1.824 54.267 56.048 0.072 0.000 1.323 166 H CB 1.954 31.755 29.762 0.065 0.000 1.450 166 H HN -0.113 nan 8.280 nan 0.000 0.502 167 P HA -0.063 nan 4.420 nan 0.000 0.225 167 P C 1.224 178.605 177.300 0.135 0.000 1.148 167 P CA 0.718 63.809 63.100 -0.015 0.000 0.779 167 P CB 0.366 32.018 31.700 -0.080 0.000 0.780 168 S N -1.192 114.749 115.700 0.401 0.000 2.447 168 S HA 0.241 4.711 4.470 0.000 0.000 0.233 168 S C 1.266 175.924 174.600 0.097 0.000 1.006 168 S CA 1.038 59.362 58.200 0.208 0.000 0.957 168 S CB -0.602 62.686 63.200 0.148 0.000 0.773 168 S HN 0.507 nan 8.310 nan 0.000 0.507 169 G N -0.506 108.367 108.800 0.122 0.000 2.373 169 G HA2 0.318 4.279 3.960 0.000 0.000 0.634 169 G HA3 0.318 4.279 3.960 0.000 0.000 0.634 169 G C -0.203 174.729 174.900 0.052 0.000 1.267 169 G CA -0.673 44.461 45.100 0.057 0.000 1.008 169 G HN 0.578 nan 8.290 nan 0.000 0.497 170 G N -0.732 108.085 108.800 0.029 0.000 2.890 170 G HA2 0.855 4.815 3.960 0.000 0.000 0.189 170 G HA3 0.855 4.815 3.960 0.000 0.000 0.189 170 G C 0.720 175.634 174.900 0.024 0.000 1.342 170 G CA 0.662 45.780 45.100 0.029 0.000 1.026 170 G HN 2.160 nan 8.290 nan 0.000 0.579 171 A N -0.400 122.436 122.820 0.026 0.000 2.498 171 A HA 0.517 4.837 4.320 0.000 0.000 0.239 171 A C 0.690 178.283 177.584 0.016 0.000 1.068 171 A CA 0.776 52.828 52.037 0.025 0.000 0.766 171 A CB -0.221 18.796 19.000 0.029 0.000 1.003 171 A HN 1.741 nan 8.150 nan 0.000 0.497 172 S N 0.982 116.690 115.700 0.013 0.000 2.570 172 S HA 0.481 4.951 4.470 0.000 0.000 0.286 172 S C 0.629 175.236 174.600 0.012 0.000 1.099 172 S CA -0.208 57.997 58.200 0.009 0.000 0.913 172 S CB 1.284 64.485 63.200 0.002 0.000 1.085 172 S HN 0.694 nan 8.310 nan 0.000 0.480 173 V N 1.895 121.816 119.914 0.012 0.000 2.324 173 V HA -0.246 3.875 4.120 0.000 0.000 0.250 173 V C 2.946 179.046 176.094 0.011 0.000 1.060 173 V CA 2.539 64.847 62.300 0.014 0.000 1.042 173 V CB -1.082 30.750 31.823 0.015 0.000 0.650 173 V HN 1.042 nan 8.190 nan 0.000 0.450 174 Q N -0.117 119.687 119.800 0.006 0.000 2.061 174 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 174 Q C 2.259 178.262 176.000 0.005 0.000 0.984 174 Q CA 2.320 58.125 55.803 0.003 0.000 0.846 174 Q CB -0.297 28.439 28.738 -0.002 0.000 0.902 174 Q HN 0.632 nan 8.270 nan 0.000 0.421 175 A N 0.008 122.831 122.820 0.005 0.000 1.877 175 A HA -0.133 4.187 4.320 0.000 0.000 0.216 175 A C 2.233 179.826 177.584 0.014 0.000 1.186 175 A CA 1.599 53.642 52.037 0.008 0.000 0.620 175 A CB -0.795 18.211 19.000 0.009 0.000 0.822 175 A HN 0.319 nan 8.150 nan 0.000 0.443 176 V N 0.168 120.093 119.914 0.018 0.000 2.343 176 V HA -0.281 3.839 4.120 0.000 0.000 0.247 176 V C 2.400 178.503 176.094 0.016 0.000 1.051 176 V CA 2.311 64.624 62.300 0.021 0.000 1.036 176 V CB -0.906 30.932 31.823 0.025 0.000 0.654 176 V HN 0.635 nan 8.190 nan 0.000 0.451 177 E N -0.087 120.120 120.200 0.013 0.000 2.077 177 E HA -0.195 4.155 4.350 0.000 0.000 0.193 177 E C 2.176 178.780 176.600 0.007 0.000 0.989 177 E CA 1.530 57.936 56.400 0.010 0.000 0.800 177 E CB -0.209 29.497 29.700 0.009 0.000 0.746 177 E HN 0.568 nan 8.360 nan 0.000 0.452 178 I N 0.591 121.165 120.570 0.007 0.000 2.179 178 I HA -0.303 3.867 4.170 0.000 0.000 0.242 178 I C 2.456 178.576 176.117 0.006 0.000 1.088 178 I CA 1.137 62.440 61.300 0.005 0.000 1.357 178 I CB -0.192 37.811 38.000 0.005 0.000 1.051 178 I HN 0.138 nan 8.210 nan 0.000 0.409 179 M N 0.343 119.948 119.600 0.009 0.000 2.086 179 M HA -0.202 4.278 4.480 0.000 0.000 0.261 179 M C 2.564 178.865 176.300 0.001 0.000 1.067 179 M CA 2.133 57.439 55.300 0.010 0.000 1.116 179 M CB -0.586 32.026 32.600 0.021 0.000 1.348 179 M HN 0.312 nan 8.290 nan 0.000 0.407 180 A N 0.278 123.099 122.820 0.001 0.000 1.908 180 A HA -0.209 4.111 4.320 0.000 0.000 0.218 180 A C 2.194 179.772 177.584 -0.011 0.000 1.181 180 A CA 1.996 54.028 52.037 -0.008 0.000 0.627 180 A CB -0.800 18.198 19.000 -0.003 0.000 0.818 180 A HN 0.490 nan 8.150 nan 0.000 0.445 181 R N -0.878 119.620 120.500 -0.005 0.000 2.081 181 R HA -0.119 4.221 4.340 0.000 0.000 0.235 181 R C 2.046 178.341 176.300 -0.008 0.000 1.131 181 R CA 2.065 58.161 56.100 -0.006 0.000 0.960 181 R CB -0.487 29.811 30.300 -0.002 0.000 0.856 181 R HN 0.509 nan 8.270 nan 0.000 0.436 182 T N -0.374 114.177 114.554 -0.006 0.000 2.812 182 T HA -0.064 4.286 4.350 0.000 0.000 0.264 182 T C 1.404 176.097 174.700 -0.011 0.000 1.042 182 T CA 1.488 63.585 62.100 -0.006 0.000 1.140 182 T CB 0.206 69.074 68.868 -0.001 0.000 0.870 182 T HN 0.356 nan 8.240 nan 0.000 0.445 183 V N -1.865 118.038 119.914 -0.017 0.000 3.372 183 V HA 0.599 4.719 4.120 0.000 0.000 0.304 183 V C 1.887 177.954 176.094 -0.046 0.000 1.530 183 V CA 0.282 62.566 62.300 -0.028 0.000 1.080 183 V CB -0.250 31.559 31.823 -0.024 0.000 0.929 183 V HN 0.329 nan 8.190 nan 0.000 0.455 184 G N 0.663 109.436 108.800 -0.044 0.000 2.559 184 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 184 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 184 G C 1.241 176.101 174.900 -0.066 0.000 1.126 184 G CA 1.218 46.282 45.100 -0.061 0.000 0.778 184 G HN 0.816 nan 8.290 nan 0.000 0.543 185 E N 0.519 120.689 120.200 -0.051 0.000 2.358 185 E HA 0.076 4.426 4.350 0.000 0.000 0.195 185 E C 2.285 178.849 176.600 -0.060 0.000 1.010 185 E CA 1.026 57.397 56.400 -0.049 0.000 0.856 185 E CB -0.270 29.410 29.700 -0.034 0.000 0.795 185 E HN 0.598 nan 8.360 nan 0.000 0.504 186 R N -2.170 118.288 120.500 -0.070 0.000 2.350 186 R HA 0.340 4.680 4.340 0.000 0.000 0.199 186 R C -0.244 175.986 176.300 -0.117 0.000 0.876 186 R CA -0.295 55.760 56.100 -0.075 0.000 1.062 186 R CB 0.512 30.782 30.300 -0.051 0.000 1.263 186 R HN 0.223 nan 8.270 nan 0.000 0.641 187 L N 0.202 121.339 121.223 -0.144 0.000 2.334 187 L HA 0.461 4.801 4.340 0.000 0.000 0.273 187 L C 0.556 177.203 176.870 -0.371 0.000 1.013 187 L CA -0.466 54.238 54.840 -0.226 0.000 0.816 187 L CB 1.555 43.531 42.059 -0.138 0.000 1.278 187 L HN 0.064 nan 8.230 nan 0.000 0.431 188 G N 0.923 109.249 108.800 -0.790 0.000 2.606 188 G HA2 0.471 4.431 3.960 0.000 0.000 0.252 188 G HA3 0.471 4.431 3.960 0.000 0.000 0.252 188 G C -1.022 173.621 174.900 -0.429 0.000 1.206 188 G CA -0.258 44.203 45.100 -1.066 0.000 0.861 188 G HN 0.371 nan 8.290 nan 0.000 0.561 189 V N 1.166 121.042 119.914 -0.062 0.000 2.409 189 V HA 0.355 4.475 4.120 0.000 0.000 0.290 189 V C 0.050 176.291 176.094 0.244 0.000 1.017 189 V CA -0.834 61.539 62.300 0.122 0.000 0.841 189 V CB 1.422 33.268 31.823 0.038 0.000 1.003 189 V HN 0.793 nan 8.190 nan 0.000 0.426 190 K N 3.873 124.444 120.400 0.285 0.000 2.240 190 K HA 0.779 5.100 4.320 0.000 0.000 0.271 190 K C -0.140 176.516 176.600 0.093 0.000 1.018 190 K CA -0.354 56.027 56.287 0.157 0.000 0.874 190 K CB 1.416 33.950 32.500 0.057 0.000 1.098 190 K HN 0.799 nan 8.250 nan 0.000 0.458 191 A N 2.998 125.856 122.820 0.065 0.000 2.301 191 A HA 0.542 4.863 4.320 0.000 0.000 0.298 191 A C -0.750 176.861 177.584 0.044 0.000 1.185 191 A CA -0.420 51.647 52.037 0.050 0.000 0.830 191 A CB 0.601 19.624 19.000 0.039 0.000 1.112 191 A HN 0.816 nan 8.150 nan 0.000 0.508 192 S N 0.652 116.382 115.700 0.050 0.000 2.570 192 S HA 0.838 5.308 4.470 0.000 0.000 0.270 192 S C -0.257 174.374 174.600 0.052 0.000 1.149 192 S CA -0.187 58.045 58.200 0.053 0.000 0.837 192 S CB 1.114 64.356 63.200 0.070 0.000 1.124 192 S HN 2.623 nan 8.310 nan 0.000 0.465 193 G N -0.294 108.531 108.800 0.042 0.000 3.436 193 G HA2 0.434 4.395 3.960 0.000 0.000 0.685 193 G HA3 0.434 4.395 3.960 0.000 0.000 0.685 193 G C 0.979 175.883 174.900 0.008 0.000 1.039 193 G CA 0.302 45.416 45.100 0.023 0.000 0.879 193 G HN 2.587 nan 8.290 nan 0.000 0.478 194 G N 0.435 109.230 108.800 -0.009 0.000 2.148 194 G HA2 -0.188 3.772 3.960 0.000 0.000 0.254 194 G HA3 -0.188 3.772 3.960 0.000 0.000 0.254 194 G C 0.513 175.415 174.900 0.003 0.000 0.981 194 G CA 0.504 45.599 45.100 -0.009 0.000 0.670 194 G HN 1.711 nan 8.290 nan 0.000 0.528 195 I N 0.712 121.289 120.570 0.013 0.000 2.278 195 I HA 0.317 4.487 4.170 0.000 0.000 0.296 195 I C 1.539 177.671 176.117 0.025 0.000 1.121 195 I CA -0.339 60.975 61.300 0.022 0.000 1.267 195 I CB 0.683 38.702 38.000 0.033 0.000 1.447 195 I HN 0.088 nan 8.210 nan 0.000 0.509 196 R N 2.515 123.025 120.500 0.016 0.000 2.279 196 R HA 0.123 4.463 4.340 0.000 0.000 0.195 196 R C 0.520 176.826 176.300 0.011 0.000 0.905 196 R CA 0.363 56.472 56.100 0.014 0.000 1.044 196 R CB 0.609 30.911 30.300 0.003 0.000 1.056 196 R HN 0.674 nan 8.270 nan 0.000 0.535 197 T N -3.934 110.621 114.554 0.002 0.000 2.916 197 T HA 0.560 4.910 4.350 0.000 0.000 0.292 197 T C 0.999 175.674 174.700 -0.042 0.000 1.055 197 T CA -0.427 61.657 62.100 -0.027 0.000 1.009 197 T CB 2.197 71.039 68.868 -0.044 0.000 1.118 197 T HN -0.036 nan 8.240 nan 0.000 0.497 198 A N 0.700 123.433 122.820 -0.145 0.000 1.908 198 A HA 0.087 4.407 4.320 0.000 0.000 0.218 198 A C 2.507 179.932 177.584 -0.264 0.000 1.181 198 A CA 2.437 54.248 52.037 -0.376 0.000 0.627 198 A CB -1.775 16.673 19.000 -0.919 0.000 0.818 198 A HN 1.247 nan 8.150 nan 0.000 0.445 199 E N -0.334 119.760 120.200 -0.176 0.000 2.077 199 E HA -0.268 4.083 4.350 0.000 0.000 0.193 199 E C 1.943 178.530 176.600 -0.021 0.000 0.989 199 E CA 1.665 58.013 56.400 -0.087 0.000 0.800 199 E CB -0.784 28.877 29.700 -0.066 0.000 0.746 199 E HN 0.874 nan 8.360 nan 0.000 0.452 200 Q N -0.559 119.233 119.800 -0.013 0.000 2.079 200 Q HA 0.081 4.421 4.340 0.000 0.000 0.200 200 Q C 2.676 178.696 176.000 0.034 0.000 0.974 200 Q CA 1.287 57.096 55.803 0.011 0.000 0.840 200 Q CB -0.172 28.571 28.738 0.008 0.000 0.898 200 Q HN 0.580 nan 8.270 nan 0.000 0.430 201 A N 1.206 124.062 122.820 0.061 0.000 1.908 201 A HA -0.167 4.153 4.320 0.000 0.000 0.218 201 A C 2.307 179.937 177.584 0.077 0.000 1.181 201 A CA 1.707 53.801 52.037 0.095 0.000 0.627 201 A CB -0.901 18.219 19.000 0.201 0.000 0.818 201 A HN 0.403 nan 8.150 nan 0.000 0.445 202 A N -0.251 122.651 122.820 0.137 0.000 1.933 202 A HA 0.176 4.496 4.320 0.000 0.000 0.218 202 A C 2.490 180.122 177.584 0.081 0.000 1.175 202 A CA 2.015 54.114 52.037 0.102 0.000 0.628 202 A CB -0.967 18.182 19.000 0.250 0.000 0.814 202 A HN 1.063 nan 8.150 nan 0.000 0.444 203 A N -0.608 122.251 122.820 0.066 0.000 1.902 203 A HA -0.146 4.174 4.320 0.000 0.000 0.217 203 A C 2.177 179.787 177.584 0.043 0.000 1.181 203 A CA 2.047 54.116 52.037 0.054 0.000 0.623 203 A CB -0.483 18.539 19.000 0.035 0.000 0.818 203 A HN 0.437 nan 8.150 nan 0.000 0.443 204 M N -0.380 119.237 119.600 0.030 0.000 2.117 204 M HA -0.042 4.438 4.480 0.000 0.000 0.262 204 M C 2.198 178.508 176.300 0.017 0.000 1.065 204 M CA 1.230 56.543 55.300 0.023 0.000 1.114 204 M CB -1.538 31.074 32.600 0.020 0.000 1.361 204 M HN 0.386 nan 8.290 nan 0.000 0.408 205 L N 0.015 121.232 121.223 -0.011 0.000 2.042 205 L HA -0.244 4.096 4.340 0.000 0.000 0.210 205 L C 2.036 178.944 176.870 0.062 0.000 1.076 205 L CA 1.127 55.954 54.840 -0.022 0.000 0.749 205 L CB -0.872 41.066 42.059 -0.202 0.000 0.893 205 L HN 0.263 nan 8.230 nan 0.000 0.432 206 D N 0.181 120.642 120.400 0.102 0.000 2.219 206 D HA -0.105 4.535 4.640 0.000 0.000 0.205 206 D C 2.104 178.442 176.300 0.064 0.000 0.970 206 D CA 1.297 55.366 54.000 0.115 0.000 0.851 206 D CB 0.044 40.922 40.800 0.130 0.000 0.943 206 D HN 0.312 nan 8.370 nan 0.000 0.488 207 A N -0.386 122.462 122.820 0.048 0.000 2.167 207 A HA 0.372 4.692 4.320 0.000 0.000 0.214 207 A C 1.785 179.384 177.584 0.026 0.000 1.151 207 A CA 1.319 53.375 52.037 0.032 0.000 0.735 207 A CB 0.027 19.043 19.000 0.027 0.000 0.802 207 A HN 0.282 nan 8.150 nan 0.000 0.467 208 G N -2.617 106.200 108.800 0.028 0.000 2.205 208 G HA2 0.218 4.178 3.960 0.000 0.000 0.180 208 G HA3 0.218 4.178 3.960 0.000 0.000 0.180 208 G C 0.344 175.254 174.900 0.016 0.000 1.004 208 G CA -0.001 45.110 45.100 0.018 0.000 0.670 208 G HN 1.395 nan 8.290 nan 0.000 0.496 209 A N 0.668 123.502 122.820 0.023 0.000 2.462 209 A HA 0.639 4.959 4.320 0.000 0.000 0.243 209 A C 1.463 179.062 177.584 0.025 0.000 1.076 209 A CA 1.606 53.662 52.037 0.032 0.000 0.773 209 A CB 0.344 19.362 19.000 0.030 0.000 1.010 209 A HN 1.469 nan 8.150 nan 0.000 0.493 210 T N -1.139 113.445 114.554 0.051 0.000 3.040 210 T HA 0.428 4.779 4.350 0.000 0.000 0.266 210 T C 0.395 175.139 174.700 0.075 0.000 1.005 210 T CA -0.064 62.061 62.100 0.041 0.000 0.906 210 T CB -0.045 68.824 68.868 0.002 0.000 1.082 210 T HN 0.705 nan 8.240 nan 0.000 0.531 211 R N 0.188 120.748 120.500 0.100 0.000 2.668 211 R HA 0.729 5.069 4.340 0.000 0.000 0.272 211 R C -2.229 174.077 176.300 0.010 0.000 1.019 211 R CA -0.780 55.333 56.100 0.022 0.000 0.894 211 R CB 1.333 31.619 30.300 -0.024 0.000 1.228 211 R HN 0.243 nan 8.270 nan 0.000 0.460 212 L N 2.054 123.271 121.223 -0.010 0.000 2.365 212 L HA 0.687 5.027 4.340 0.000 0.000 0.273 212 L C 0.218 177.097 176.870 0.015 0.000 1.000 212 L CA -1.131 53.714 54.840 0.008 0.000 0.819 212 L CB 2.429 44.494 42.059 0.010 0.000 1.284 212 L HN 0.837 nan 8.230 nan 0.000 0.418 213 G N 4.146 112.959 108.800 0.022 0.000 2.347 213 G HA2 0.674 4.634 3.960 0.000 0.000 0.314 213 G HA3 0.674 4.634 3.960 0.000 0.000 0.314 213 G C -0.822 174.103 174.900 0.041 0.000 1.126 213 G CA -0.283 44.833 45.100 0.028 0.000 0.929 213 G HN 0.357 nan 8.290 nan 0.000 0.441 214 L N 1.941 123.199 121.223 0.057 0.000 2.381 214 L HA 0.398 4.738 4.340 0.000 0.000 0.268 214 L C 1.107 178.014 176.870 0.062 0.000 0.997 214 L CA -0.916 53.968 54.840 0.074 0.000 0.818 214 L CB 2.495 44.622 42.059 0.113 0.000 1.310 214 L HN 0.644 nan 8.230 nan 0.000 0.416 215 S N -0.563 115.159 115.700 0.037 0.000 2.497 215 S HA 0.090 4.560 4.470 0.000 0.000 0.221 215 S C 0.965 175.613 174.600 0.081 0.000 1.037 215 S CA 0.344 58.538 58.200 -0.010 0.000 0.920 215 S CB 0.348 63.530 63.200 -0.031 0.000 0.800 215 S HN 0.761 nan 8.310 nan 0.000 0.505 216 G N 1.163 110.025 108.800 0.105 0.000 4.232 216 G HA2 0.475 4.435 3.960 0.000 0.000 0.304 216 G HA3 0.475 4.435 3.960 0.000 0.000 0.304 216 G C 0.339 175.313 174.900 0.123 0.000 1.295 216 G CA -0.357 44.814 45.100 0.118 0.000 1.398 216 G HN 0.312 nan 8.290 nan 0.000 0.571 217 S N 0.463 116.270 115.700 0.178 0.000 2.383 217 S HA -0.099 4.371 4.470 0.000 0.000 0.227 217 S C 2.337 176.953 174.600 0.027 0.000 1.026 217 S CA 0.547 58.804 58.200 0.094 0.000 0.981 217 S CB -0.024 63.195 63.200 0.032 0.000 0.818 217 S HN 0.611 nan 8.310 nan 0.000 0.472 218 R N 1.353 121.852 120.500 -0.002 0.000 2.081 218 R HA -0.085 4.255 4.340 0.000 0.000 0.235 218 R C 2.324 178.640 176.300 0.027 0.000 1.131 218 R CA 1.398 57.496 56.100 -0.003 0.000 0.960 218 R CB -0.447 29.846 30.300 -0.012 0.000 0.856 218 R HN 0.386 nan 8.270 nan 0.000 0.436 219 A N 0.087 122.927 122.820 0.033 0.000 1.930 219 A HA -0.073 4.247 4.320 0.000 0.000 0.217 219 A C 2.232 179.835 177.584 0.032 0.000 1.175 219 A CA 1.380 53.433 52.037 0.026 0.000 0.627 219 A CB -0.387 18.625 19.000 0.020 0.000 0.815 219 A HN 0.227 nan 8.150 nan 0.000 0.443 220 V N 0.126 120.076 119.914 0.061 0.000 2.261 220 V HA -0.258 3.862 4.120 0.000 0.000 0.246 220 V C 2.569 178.776 176.094 0.189 0.000 1.047 220 V CA 2.025 64.386 62.300 0.101 0.000 1.015 220 V CB -0.761 31.144 31.823 0.137 0.000 0.642 220 V HN 0.577 nan 8.190 nan 0.000 0.446 221 L N -0.283 121.050 121.223 0.182 0.000 2.046 221 L HA -0.172 4.168 4.340 0.000 0.000 0.208 221 L C 2.339 179.322 176.870 0.188 0.000 1.077 221 L CA 1.463 56.440 54.840 0.228 0.000 0.747 221 L CB -0.746 41.373 42.059 0.101 0.000 0.896 221 L HN 0.332 nan 8.230 nan 0.000 0.432 222 D N 0.167 120.622 120.400 0.092 0.000 2.218 222 D HA -0.130 4.510 4.640 0.000 0.000 0.204 222 D C 2.108 178.422 176.300 0.023 0.000 0.976 222 D CA 1.363 55.394 54.000 0.052 0.000 0.853 222 D CB -0.196 40.618 40.800 0.024 0.000 0.939 222 D HN 0.363 nan 8.370 nan 0.000 0.481 223 G N -0.630 108.153 108.800 -0.029 0.000 2.471 223 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 223 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 223 G C 1.216 175.973 174.900 -0.238 0.000 1.125 223 G CA 0.052 45.054 45.100 -0.163 0.000 0.775 223 G HN 0.213 nan 8.290 nan 0.000 0.548 224 F N 0.700 120.660 119.950 0.017 0.000 2.512 224 F HA 0.375 4.902 4.527 0.000 0.000 0.296 224 F C 1.671 177.485 175.800 0.023 0.000 1.110 224 F CA 0.857 58.874 58.000 0.027 0.000 1.446 224 F CB 0.389 39.409 39.000 0.034 0.000 1.092 224 F HN 0.371 nan 8.300 nan 0.000 0.554 225 G N -0.681 108.215 108.800 0.160 0.000 2.357 225 G HA2 0.216 4.176 3.960 0.000 0.000 0.289 225 G HA3 0.216 4.176 3.960 0.000 0.000 0.289 225 G C -1.011 173.935 174.900 0.077 0.000 1.302 225 G CA -0.647 44.511 45.100 0.097 0.000 0.936 225 G HN 0.229 nan 8.290 nan 0.000 0.513 226 S N -0.171 115.560 115.700 0.052 0.000 2.592 226 S HA 0.751 5.221 4.470 0.000 0.000 0.271 226 S C 0.962 175.583 174.600 0.036 0.000 1.326 226 S CA 0.720 58.942 58.200 0.037 0.000 1.024 226 S CB 1.340 64.556 63.200 0.026 0.000 0.921 226 S HN 2.273 nan 8.310 nan 0.000 0.527 227 A N 0.000 122.835 122.820 0.025 0.000 2.254 227 A HA 0.000 4.320 4.320 0.000 0.000 0.244 227 A CA 0.000 52.047 52.037 0.018 0.000 0.836 227 A CB 0.000 19.006 19.000 0.010 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486