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 3cg6_1_A DATA FIRST_RESID 16 DATA SEQUENCE TARMQGAGKA LHELLLSAQR QGCLTAGVYE SAKVLNVDPD NVTFCVLAAD DATA SEQUENCE EEDEGDIALQ IHFTLIQAFC CENDIDIVRV GDVQRLAAIV XXXXXXXXXX DATA SEQUENCE DLHCILISNP NXXXWKDPAL EKLSLFCEES RSFNDWVPSI TLPE 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.574 174.700 -0.210 0.000 1.109 16 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 16 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 17 A N 2.914 125.671 122.820 -0.105 0.000 2.488 17 A HA 0.594 4.913 4.320 -0.001 0.000 0.249 17 A C 0.951 178.452 177.584 -0.138 0.000 1.083 17 A CA -0.552 51.425 52.037 -0.099 0.000 0.768 17 A CB 0.103 19.082 19.000 -0.035 0.000 1.017 17 A HN 0.809 nan 8.150 nan 0.000 0.496 18 R N 3.241 123.670 120.500 -0.118 0.000 2.641 18 R HA 0.360 4.699 4.340 -0.001 0.000 0.269 18 R C 0.462 176.783 176.300 0.034 0.000 1.074 18 R CA -0.483 55.579 56.100 -0.064 0.000 1.133 18 R CB 0.299 30.648 30.300 0.080 0.000 1.029 18 R HN 0.814 nan 8.270 nan 0.000 0.488 19 M N 2.374 122.030 119.600 0.092 0.000 2.243 19 M HA -0.107 4.372 4.480 -0.001 0.000 0.365 19 M C -0.662 175.709 176.300 0.119 0.000 1.327 19 M CA 0.949 56.327 55.300 0.130 0.000 0.918 19 M CB 0.594 33.322 32.600 0.212 0.000 1.894 19 M HN 0.588 nan 8.290 nan 0.000 0.473 20 Q N 3.495 123.327 119.800 0.053 0.000 2.260 20 Q HA 0.446 4.785 4.340 -0.001 0.000 0.238 20 Q C 0.833 176.821 176.000 -0.021 0.000 0.948 20 Q CA 0.766 56.575 55.803 0.009 0.000 0.895 20 Q CB 1.416 30.153 28.738 -0.002 0.000 1.218 20 Q HN 1.122 nan 8.270 nan 0.000 0.470 21 G N 0.123 108.886 108.800 -0.063 0.000 2.157 21 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.239 21 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.239 21 G C 0.854 175.669 174.900 -0.142 0.000 0.982 21 G CA 0.704 45.755 45.100 -0.083 0.000 0.650 21 G HN 0.698 nan 8.290 nan 0.000 0.527 22 A N 0.261 122.933 122.820 -0.246 0.000 1.902 22 A HA 0.319 4.638 4.320 -0.001 0.000 0.217 22 A C 2.757 180.156 177.584 -0.308 0.000 1.181 22 A CA 2.378 54.148 52.037 -0.444 0.000 0.623 22 A CB -0.947 17.357 19.000 -1.160 0.000 0.818 22 A HN 1.595 nan 8.150 nan 0.000 0.443 23 G N -0.298 108.366 108.800 -0.226 0.000 2.421 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 23 G C 1.641 176.494 174.900 -0.078 0.000 1.171 23 G CA 1.231 46.252 45.100 -0.132 0.000 0.775 23 G HN 0.605 nan 8.290 nan 0.000 0.543 24 K N 0.611 120.959 120.400 -0.086 0.000 2.032 24 K HA 0.014 4.333 4.320 -0.001 0.000 0.209 24 K C 2.745 179.330 176.600 -0.025 0.000 1.048 24 K CA 1.432 57.688 56.287 -0.053 0.000 0.927 24 K CB -0.360 32.100 32.500 -0.067 0.000 0.712 24 K HN 0.194 nan 8.250 nan 0.000 0.441 25 A N 1.189 123.959 122.820 -0.084 0.000 1.902 25 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 25 A C 2.053 179.560 177.584 -0.129 0.000 1.181 25 A CA 1.367 53.336 52.037 -0.113 0.000 0.623 25 A CB -0.635 18.277 19.000 -0.147 0.000 0.818 25 A HN 0.397 nan 8.150 nan 0.000 0.443 26 L N -0.507 120.643 121.223 -0.122 0.000 2.046 26 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 26 L C 2.392 179.242 176.870 -0.034 0.000 1.077 26 L CA 2.627 57.405 54.840 -0.103 0.000 0.747 26 L CB -0.910 41.117 42.059 -0.054 0.000 0.896 26 L HN 0.659 nan 8.230 nan 0.000 0.432 27 H N -0.191 118.833 119.070 -0.077 0.000 2.289 27 H HA -0.260 4.295 4.556 -0.001 0.000 0.296 27 H C 2.106 177.405 175.328 -0.049 0.000 1.091 27 H CA 2.310 58.328 56.048 -0.050 0.000 1.274 27 H CB 0.067 29.800 29.762 -0.048 0.000 1.364 27 H HN 0.624 nan 8.280 nan 0.000 0.490 28 E N -0.000 120.181 120.200 -0.031 0.000 2.077 28 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 28 E C 2.503 179.029 176.600 -0.124 0.000 0.989 28 E CA 0.945 57.291 56.400 -0.089 0.000 0.800 28 E CB -0.092 29.581 29.700 -0.045 0.000 0.746 28 E HN 0.349 nan 8.360 nan 0.000 0.452 29 L N 1.052 122.192 121.223 -0.138 0.000 2.017 29 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 29 L C 2.225 179.082 176.870 -0.021 0.000 1.073 29 L CA 1.593 56.353 54.840 -0.133 0.000 0.745 29 L CB -0.541 41.377 42.059 -0.235 0.000 0.894 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 L N -1.329 119.863 121.223 -0.053 0.000 2.012 30 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 30 L C 2.538 179.390 176.870 -0.029 0.000 1.073 30 L CA 1.493 56.320 54.840 -0.022 0.000 0.748 30 L CB -0.689 41.343 42.059 -0.045 0.000 0.891 30 L HN 0.298 nan 8.230 nan 0.000 0.431 31 L N -1.146 120.013 121.223 -0.107 0.000 2.017 31 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 31 L C 2.741 179.619 176.870 0.013 0.000 1.073 31 L CA 1.245 56.031 54.840 -0.089 0.000 0.745 31 L CB -0.544 41.409 42.059 -0.177 0.000 0.894 31 L HN 0.194 nan 8.230 nan 0.000 0.432 32 S N -0.147 115.591 115.700 0.063 0.000 2.368 32 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 32 S C 2.163 176.998 174.600 0.392 0.000 1.030 32 S CA 1.224 59.552 58.200 0.215 0.000 0.999 32 S CB -0.279 63.001 63.200 0.132 0.000 0.844 32 S HN 0.492 nan 8.310 nan 0.000 0.459 33 A N 0.969 124.040 122.820 0.418 0.000 1.930 33 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 33 A C 2.095 179.679 177.584 0.001 0.000 1.175 33 A CA 1.783 53.940 52.037 0.200 0.000 0.627 33 A CB -0.687 18.452 19.000 0.232 0.000 0.815 33 A HN 0.442 nan 8.150 nan 0.000 0.443 34 Q N -0.405 119.414 119.800 0.031 0.000 2.020 34 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 34 Q C 2.215 178.206 176.000 -0.015 0.000 0.982 34 Q CA 2.074 57.874 55.803 -0.005 0.000 0.838 34 Q CB -0.250 28.486 28.738 -0.004 0.000 0.899 34 Q HN 0.484 nan 8.270 nan 0.000 0.423 35 R N -0.233 120.274 120.500 0.011 0.000 2.127 35 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 35 R C 1.853 178.145 176.300 -0.013 0.000 1.134 35 R CA 1.819 57.926 56.100 0.011 0.000 0.975 35 R CB -0.302 30.022 30.300 0.040 0.000 0.865 35 R HN 0.281 nan 8.270 nan 0.000 0.447 36 Q N -1.002 118.768 119.800 -0.051 0.000 2.424 36 Q HA 0.145 4.484 4.340 -0.001 0.000 0.204 36 Q C 0.563 176.456 176.000 -0.178 0.000 0.933 36 Q CA 0.990 56.706 55.803 -0.146 0.000 0.929 36 Q CB 0.410 28.932 28.738 -0.360 0.000 1.037 36 Q HN 0.437 nan 8.270 nan 0.000 0.511 37 G N -1.056 107.661 108.800 -0.138 0.000 2.160 37 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 37 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 37 G C 0.384 175.194 174.900 -0.150 0.000 1.022 37 G CA 0.296 45.327 45.100 -0.115 0.000 0.741 37 G HN 0.377 nan 8.290 nan 0.000 0.508 38 C N -0.077 119.095 119.300 -0.214 0.000 2.994 38 C HA 0.607 5.066 4.460 -0.001 0.000 0.284 38 C C 0.864 175.784 174.990 -0.115 0.000 1.404 38 C CA -0.453 58.432 59.018 -0.221 0.000 1.775 38 C CB -1.009 26.473 27.740 -0.429 0.000 2.458 38 C HN 0.620 nan 8.230 nan 0.000 0.593 39 L N 1.403 122.587 121.223 -0.065 0.000 2.295 39 L HA 0.521 4.861 4.340 -0.001 0.000 0.285 39 L C -0.223 176.645 176.870 -0.003 0.000 1.035 39 L CA 0.649 55.485 54.840 -0.006 0.000 0.806 39 L CB 1.388 43.453 42.059 0.009 0.000 1.214 39 L HN 0.065 nan 8.230 nan 0.000 0.426 40 T N 4.238 118.801 114.554 0.015 0.000 2.823 40 T HA 0.765 5.114 4.350 -0.001 0.000 0.279 40 T C -0.601 174.112 174.700 0.022 0.000 0.998 40 T CA -0.448 61.660 62.100 0.014 0.000 0.994 40 T CB 1.602 70.479 68.868 0.015 0.000 0.960 40 T HN 0.710 nan 8.240 nan 0.000 0.448 41 A N 1.903 124.735 122.820 0.020 0.000 2.355 41 A HA 0.992 5.312 4.320 -0.001 0.000 0.317 41 A C 0.244 177.847 177.584 0.032 0.000 1.094 41 A CA -0.282 51.769 52.037 0.024 0.000 0.764 41 A CB 1.058 20.069 19.000 0.017 0.000 1.230 41 A HN 1.506 nan 8.150 nan 0.000 0.448 42 G N -0.007 108.816 108.800 0.038 0.000 2.697 42 G HA2 0.243 4.202 3.960 -0.001 0.000 0.684 42 G HA3 0.243 4.202 3.960 -0.001 0.000 0.684 42 G C 0.184 175.093 174.900 0.015 0.000 1.274 42 G CA -0.278 44.855 45.100 0.055 0.000 0.806 42 G HN 1.316 nan 8.290 nan 0.000 0.644 43 V N 1.322 121.209 119.914 -0.045 0.000 2.295 43 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 43 V C 2.416 178.308 176.094 -0.336 0.000 1.049 43 V CA 2.817 64.977 62.300 -0.234 0.000 1.024 43 V CB -0.984 30.543 31.823 -0.493 0.000 0.648 43 V HN 0.717 nan 8.190 nan 0.000 0.447 44 Y N 0.344 120.594 120.300 -0.083 0.000 2.133 44 Y HA -0.172 4.377 4.550 -0.003 0.000 0.287 44 Y C 2.613 178.484 175.900 -0.048 0.000 1.134 44 Y CA 1.686 59.732 58.100 -0.089 0.000 1.133 44 Y CB -0.567 37.844 38.460 -0.082 0.000 0.987 44 Y HN 0.233 nan 8.280 nan 0.000 0.502 45 E N 0.217 120.484 120.200 0.112 0.000 2.110 45 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 45 E C 2.201 178.810 176.600 0.015 0.000 0.988 45 E CA 1.721 58.154 56.400 0.055 0.000 0.804 45 E CB -0.299 29.431 29.700 0.051 0.000 0.745 45 E HN 0.264 nan 8.360 nan 0.000 0.458 46 S N 0.022 115.720 115.700 -0.002 0.000 2.356 46 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 46 S C 2.027 176.602 174.600 -0.042 0.000 1.032 46 S CA 1.059 59.249 58.200 -0.016 0.000 1.005 46 S CB -0.544 62.645 63.200 -0.019 0.000 0.867 46 S HN 0.514 nan 8.310 nan 0.000 0.449 47 A N 1.789 124.572 122.820 -0.063 0.000 1.908 47 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 47 A C 2.036 179.552 177.584 -0.114 0.000 1.181 47 A CA 1.934 53.912 52.037 -0.098 0.000 0.627 47 A CB -0.561 18.399 19.000 -0.067 0.000 0.818 47 A HN 0.490 nan 8.150 nan 0.000 0.445 48 K N -0.327 120.043 120.400 -0.051 0.000 2.026 48 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 48 K C 1.810 178.379 176.600 -0.051 0.000 1.048 48 K CA 1.697 57.959 56.287 -0.042 0.000 0.929 48 K CB -0.273 32.226 32.500 -0.002 0.000 0.713 48 K HN 0.230 nan 8.250 nan 0.000 0.439 49 V N 1.725 121.620 119.914 -0.032 0.000 2.427 49 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 49 V C 2.345 178.432 176.094 -0.011 0.000 1.051 49 V CA 1.429 63.721 62.300 -0.013 0.000 1.048 49 V CB -0.303 31.522 31.823 0.002 0.000 0.666 49 V HN 0.315 nan 8.190 nan 0.000 0.456 50 L N 0.366 121.563 121.223 -0.044 0.000 2.017 50 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 50 L C 2.563 179.364 176.870 -0.116 0.000 1.073 50 L CA 2.057 56.882 54.840 -0.025 0.000 0.745 50 L CB -0.710 41.291 42.059 -0.098 0.000 0.894 50 L HN 0.463 nan 8.230 nan 0.000 0.432 51 N N -0.200 118.314 118.700 -0.310 0.000 2.166 51 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 51 N C 1.826 177.306 175.510 -0.051 0.000 1.019 51 N CA 1.480 54.345 53.050 -0.309 0.000 0.856 51 N CB 0.167 38.486 38.487 -0.281 0.000 0.993 51 N HN 0.197 nan 8.380 nan 0.000 0.426 52 V N -0.000 119.900 119.914 -0.024 0.000 2.719 52 V HA -0.046 4.073 4.120 -0.001 0.000 0.252 52 V C -0.290 175.830 176.094 0.044 0.000 1.065 52 V CA 1.390 63.697 62.300 0.012 0.000 1.086 52 V CB -0.148 31.676 31.823 0.001 0.000 0.700 52 V HN 0.268 nan 8.190 nan 0.000 0.467 53 D N -1.521 118.918 120.400 0.065 0.000 2.634 53 D HA 0.214 4.853 4.640 -0.001 0.000 0.236 53 D C -1.991 174.377 176.300 0.112 0.000 1.323 53 D CA -0.895 53.153 54.000 0.079 0.000 0.884 53 D CB 1.315 42.144 40.800 0.049 0.000 1.496 53 D HN 0.140 nan 8.370 nan 0.000 0.525 54 P HA -0.061 nan 4.420 nan 0.000 0.218 54 P C 0.890 178.255 177.300 0.109 0.000 1.149 54 P CA 0.617 63.845 63.100 0.213 0.000 0.817 54 P CB 0.616 32.472 31.700 0.261 0.000 0.785 55 D N -0.613 119.833 120.400 0.077 0.000 2.221 55 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 55 D C 1.756 178.091 176.300 0.058 0.000 0.982 55 D CA 0.807 54.838 54.000 0.052 0.000 0.857 55 D CB -0.842 39.983 40.800 0.041 0.000 0.934 55 D HN 0.249 nan 8.370 nan 0.000 0.475 56 N N -0.001 118.735 118.700 0.061 0.000 2.463 56 N HA -0.049 4.691 4.740 -0.001 0.000 0.181 56 N C -0.384 175.168 175.510 0.070 0.000 1.078 56 N CA 0.073 53.155 53.050 0.054 0.000 0.902 56 N CB 0.784 39.294 38.487 0.038 0.000 0.970 56 N HN -0.065 nan 8.380 nan 0.000 0.451 57 V N 1.211 121.178 119.914 0.088 0.000 2.407 57 V HA 0.129 4.248 4.120 -0.001 0.000 0.278 57 V C 1.249 177.420 176.094 0.129 0.000 1.037 57 V CA -0.149 62.215 62.300 0.107 0.000 0.900 57 V CB 1.468 33.359 31.823 0.113 0.000 0.983 57 V HN 0.247 nan 8.190 nan 0.000 0.459 58 T N 0.586 115.247 114.554 0.179 0.000 2.969 58 T HA 0.336 4.685 4.350 -0.001 0.000 0.250 58 T C -0.116 174.781 174.700 0.329 0.000 1.021 58 T CA 0.174 62.411 62.100 0.227 0.000 1.003 58 T CB 0.192 69.216 68.868 0.261 0.000 1.040 58 T HN 0.295 nan 8.240 nan 0.000 0.492 59 F N 0.600 120.608 119.950 0.096 0.000 2.628 59 F HA 0.607 5.133 4.527 -0.003 0.000 0.309 59 F C -1.520 174.320 175.800 0.066 0.000 1.108 59 F CA -1.649 56.401 58.000 0.083 0.000 0.971 59 F CB 1.909 40.965 39.000 0.094 0.000 1.279 59 F HN 0.207 nan 8.300 nan 0.000 0.441 60 C N 5.593 124.706 119.300 -0.312 0.000 2.547 60 C HA 0.933 5.393 4.460 -0.001 0.000 0.313 60 C C -1.578 173.268 174.990 -0.239 0.000 1.191 60 C CA -0.427 58.497 59.018 -0.156 0.000 1.474 60 C CB 0.854 28.517 27.740 -0.128 0.000 2.081 60 C HN 0.607 nan 8.230 nan 0.000 0.476 61 V N 6.880 126.757 119.914 -0.062 0.000 2.409 61 V HA 0.453 4.573 4.120 -0.001 0.000 0.291 61 V C -0.309 175.705 176.094 -0.132 0.000 1.020 61 V CA -0.349 61.926 62.300 -0.043 0.000 0.848 61 V CB 1.475 33.350 31.823 0.086 0.000 0.990 61 V HN 0.781 nan 8.190 nan 0.000 0.430 62 L N 4.528 125.613 121.223 -0.229 0.000 2.272 62 L HA 0.823 5.162 4.340 -0.001 0.000 0.289 62 L C 0.279 177.028 176.870 -0.201 0.000 1.032 62 L CA -0.376 54.170 54.840 -0.490 0.000 0.810 62 L CB 1.583 43.137 42.059 -0.841 0.000 1.205 62 L HN 0.744 nan 8.230 nan 0.000 0.422 63 A N 3.585 126.413 122.820 0.013 0.000 2.318 63 A HA 0.917 5.236 4.320 -0.001 0.000 0.317 63 A C -0.595 177.274 177.584 0.476 0.000 1.159 63 A CA -0.382 51.780 52.037 0.209 0.000 0.799 63 A CB 1.478 20.563 19.000 0.140 0.000 1.194 63 A HN 0.765 nan 8.150 nan 0.000 0.479 64 A N 3.091 126.130 122.820 0.365 0.000 2.513 64 A HA 0.647 4.966 4.320 -0.001 0.000 0.296 64 A C -0.770 176.929 177.584 0.192 0.000 1.052 64 A CA -0.515 51.721 52.037 0.332 0.000 0.714 64 A CB 0.913 20.101 19.000 0.313 0.000 1.279 64 A HN 0.985 nan 8.150 nan 0.000 0.397 65 D N 0.926 121.420 120.400 0.156 0.000 2.447 65 D HA 0.163 4.802 4.640 -0.001 0.000 0.265 65 D C 0.853 177.195 176.300 0.070 0.000 1.250 65 D CA -0.022 54.038 54.000 0.100 0.000 1.046 65 D CB 0.429 41.282 40.800 0.088 0.000 1.095 65 D HN 0.580 nan 8.370 nan 0.000 0.555 66 E N -0.802 119.429 120.200 0.051 0.000 2.077 66 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 66 E C 1.784 178.398 176.600 0.024 0.000 0.989 66 E CA 1.393 57.815 56.400 0.036 0.000 0.800 66 E CB -0.000 29.718 29.700 0.029 0.000 0.746 66 E HN 0.667 nan 8.360 nan 0.000 0.452 67 E N 0.352 120.567 120.200 0.024 0.000 2.150 67 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 67 E C 1.410 178.007 176.600 -0.006 0.000 0.985 67 E CA 1.460 57.867 56.400 0.012 0.000 0.814 67 E CB -0.130 29.580 29.700 0.017 0.000 0.752 67 E HN 0.177 nan 8.360 nan 0.000 0.466 68 D N 1.077 121.475 120.400 -0.004 0.000 2.309 68 D HA -0.138 4.501 4.640 -0.001 0.000 0.212 68 D C 1.519 177.761 176.300 -0.097 0.000 0.968 68 D CA 0.715 54.675 54.000 -0.066 0.000 0.882 68 D CB -0.089 40.671 40.800 -0.067 0.000 0.918 68 D HN 0.312 nan 8.370 nan 0.000 0.503 69 E N 0.120 120.295 120.200 -0.042 0.000 2.265 69 E HA -0.079 4.270 4.350 -0.001 0.000 0.196 69 E C 1.944 178.515 176.600 -0.048 0.000 0.996 69 E CA 0.649 57.027 56.400 -0.036 0.000 0.832 69 E CB -0.162 29.538 29.700 -0.001 0.000 0.756 69 E HN 0.309 nan 8.360 nan 0.000 0.491 70 G N 0.680 109.452 108.800 -0.046 0.000 3.042 70 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.212 70 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.212 70 G C 0.320 175.185 174.900 -0.058 0.000 1.166 70 G CA -0.284 44.791 45.100 -0.042 0.000 0.767 70 G HN -0.011 nan 8.290 nan 0.000 0.546 71 D N 1.579 121.924 120.400 -0.092 0.000 2.453 71 D HA 0.115 4.755 4.640 -0.001 0.000 0.223 71 D C 1.618 177.840 176.300 -0.129 0.000 1.183 71 D CA -0.628 53.305 54.000 -0.112 0.000 0.933 71 D CB 0.148 40.852 40.800 -0.159 0.000 1.038 71 D HN -0.065 nan 8.370 nan 0.000 0.513 72 I N 2.710 123.228 120.570 -0.086 0.000 2.179 72 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 72 I C 2.361 178.420 176.117 -0.097 0.000 1.088 72 I CA 0.803 62.054 61.300 -0.082 0.000 1.357 72 I CB -1.567 36.401 38.000 -0.054 0.000 1.051 72 I HN 0.382 nan 8.210 nan 0.000 0.409 73 A N 1.151 123.926 122.820 -0.074 0.000 1.873 73 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 73 A C 2.374 179.930 177.584 -0.047 0.000 1.193 73 A CA 1.954 53.957 52.037 -0.056 0.000 0.629 73 A CB -1.116 17.900 19.000 0.027 0.000 0.826 73 A HN 0.386 nan 8.150 nan 0.000 0.447 74 L N -0.486 120.666 121.223 -0.118 0.000 1.990 74 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 74 L C 2.494 179.080 176.870 -0.473 0.000 1.072 74 L CA 2.477 57.128 54.840 -0.316 0.000 0.755 74 L CB -0.726 41.011 42.059 -0.537 0.000 0.889 74 L HN 0.404 nan 8.230 nan 0.000 0.432 75 Q N -0.473 119.089 119.800 -0.397 0.000 2.135 75 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 75 Q C 2.279 178.236 176.000 -0.072 0.000 0.981 75 Q CA 1.495 57.140 55.803 -0.264 0.000 0.856 75 Q CB -0.362 28.287 28.738 -0.149 0.000 0.902 75 Q HN 0.542 nan 8.270 nan 0.000 0.425 76 I N 0.259 120.773 120.570 -0.094 0.000 2.252 76 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 76 I C 2.250 178.339 176.117 -0.047 0.000 1.102 76 I CA 1.215 62.468 61.300 -0.078 0.000 1.385 76 I CB -1.226 36.689 38.000 -0.142 0.000 1.064 76 I HN 0.289 nan 8.210 nan 0.000 0.414 77 H N 0.274 119.332 119.070 -0.020 0.000 2.353 77 H HA -0.208 4.349 4.556 0.001 0.000 0.298 77 H C 2.280 177.709 175.328 0.168 0.000 1.103 77 H CA 1.638 57.697 56.048 0.018 0.000 1.293 77 H CB -0.412 29.306 29.762 -0.073 0.000 1.372 77 H HN 0.176 nan 8.280 nan 0.000 0.501 78 F N 1.096 121.081 119.950 0.059 0.000 2.095 78 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 78 F C 2.778 178.595 175.800 0.029 0.000 1.104 78 F CA 1.176 59.193 58.000 0.028 0.000 1.232 78 F CB -1.179 37.829 39.000 0.014 0.000 0.987 78 F HN 0.082 nan 8.300 nan 0.000 0.475 79 T N 0.903 115.590 114.554 0.222 0.000 2.720 79 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 79 T C 2.347 177.108 174.700 0.101 0.000 1.037 79 T CA 1.242 63.417 62.100 0.126 0.000 1.144 79 T CB -0.525 68.390 68.868 0.078 0.000 0.864 79 T HN 0.148 nan 8.240 nan 0.000 0.444 80 L N 0.045 121.326 121.223 0.097 0.000 2.046 80 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 80 L C 2.469 179.411 176.870 0.120 0.000 1.077 80 L CA 1.226 56.120 54.840 0.090 0.000 0.747 80 L CB -0.557 41.539 42.059 0.062 0.000 0.896 80 L HN 0.270 nan 8.230 nan 0.000 0.432 81 I N -0.445 120.192 120.570 0.113 0.000 2.179 81 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 81 I C 2.780 178.966 176.117 0.115 0.000 1.088 81 I CA 1.351 62.709 61.300 0.097 0.000 1.357 81 I CB -0.249 37.776 38.000 0.043 0.000 1.051 81 I HN 0.375 nan 8.210 nan 0.000 0.409 82 Q N 1.111 120.952 119.800 0.070 0.000 2.050 82 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 82 Q C 2.327 178.361 176.000 0.058 0.000 0.980 82 Q CA 2.132 57.960 55.803 0.042 0.000 0.840 82 Q CB -0.159 28.601 28.738 0.036 0.000 0.898 82 Q HN 0.525 nan 8.270 nan 0.000 0.424 83 A N 0.352 123.218 122.820 0.077 0.000 1.883 83 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 83 A C 1.892 179.517 177.584 0.069 0.000 1.186 83 A CA 1.508 53.580 52.037 0.059 0.000 0.624 83 A CB -1.104 17.936 19.000 0.066 0.000 0.822 83 A HN 0.633 nan 8.150 nan 0.000 0.444 84 F N 0.382 120.325 119.950 -0.011 0.000 2.102 84 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 84 F C 2.551 178.338 175.800 -0.020 0.000 1.105 84 F CA 1.670 59.663 58.000 -0.012 0.000 1.239 84 F CB -0.636 38.363 39.000 -0.002 0.000 0.991 84 F HN 0.320 nan 8.300 nan 0.000 0.474 85 C N -0.170 119.176 119.300 0.076 0.000 2.413 85 C HA -0.247 4.213 4.460 -0.001 0.000 0.277 85 C C 3.079 178.000 174.990 -0.114 0.000 1.228 85 C CA 1.217 60.216 59.018 -0.032 0.000 1.731 85 C CB -1.662 26.083 27.740 0.007 0.000 2.042 85 C HN 0.717 nan 8.230 nan 0.000 0.468 86 C N 0.519 119.770 119.300 -0.082 0.000 2.413 86 C HA -0.154 4.305 4.460 -0.001 0.000 0.276 86 C C 2.465 177.364 174.990 -0.152 0.000 1.236 86 C CA 1.176 60.134 59.018 -0.100 0.000 1.735 86 C CB -1.610 26.081 27.740 -0.082 0.000 2.031 86 C HN 0.639 nan 8.230 nan 0.000 0.474 87 E N 0.495 120.583 120.200 -0.188 0.000 2.209 87 E HA -0.135 4.214 4.350 -0.001 0.000 0.196 87 E C 1.252 177.694 176.600 -0.263 0.000 0.993 87 E CA 0.846 57.115 56.400 -0.218 0.000 0.819 87 E CB -0.146 29.419 29.700 -0.224 0.000 0.745 87 E HN 0.666 nan 8.360 nan 0.000 0.477 88 N N 0.740 119.239 118.700 -0.335 0.000 2.214 88 N HA -0.019 4.720 4.740 -0.001 0.000 0.214 88 N C -0.844 174.566 175.510 -0.166 0.000 1.132 88 N CA 0.179 53.046 53.050 -0.304 0.000 0.856 88 N CB 0.818 39.005 38.487 -0.500 0.000 1.020 88 N HN -0.010 nan 8.380 nan 0.000 0.509 89 D N 0.925 121.247 120.400 -0.130 0.000 2.708 89 D HA -0.186 4.454 4.640 -0.001 0.000 0.236 89 D C -0.151 176.125 176.300 -0.039 0.000 1.146 89 D CA 0.755 54.713 54.000 -0.070 0.000 0.662 89 D CB -1.569 39.200 40.800 -0.051 0.000 1.059 89 D HN 0.440 nan 8.370 nan 0.000 0.428 90 I N 1.160 121.698 120.570 -0.054 0.000 2.312 90 I HA 0.048 4.217 4.170 -0.001 0.000 0.291 90 I C 0.721 176.805 176.117 -0.055 0.000 1.031 90 I CA -0.587 60.698 61.300 -0.025 0.000 1.293 90 I CB 0.779 38.773 38.000 -0.011 0.000 1.403 90 I HN -0.218 nan 8.210 nan 0.000 0.484 91 D N 7.275 127.653 120.400 -0.036 0.000 2.493 91 D HA 0.195 4.834 4.640 -0.001 0.000 0.240 91 D C -0.281 175.752 176.300 -0.446 0.000 1.142 91 D CA 0.728 54.648 54.000 -0.133 0.000 0.872 91 D CB 1.301 42.127 40.800 0.043 0.000 1.173 91 D HN 0.375 nan 8.370 nan 0.000 0.467 92 I N 1.647 121.986 120.570 -0.384 0.000 2.607 92 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 92 I C -1.022 174.931 176.117 -0.273 0.000 1.129 92 I CA -0.708 60.350 61.300 -0.405 0.000 1.042 92 I CB 1.672 39.554 38.000 -0.196 0.000 1.242 92 I HN 0.182 nan 8.210 nan 0.000 0.421 93 V N 3.607 123.364 119.914 -0.263 0.000 3.102 93 V HA 0.698 4.817 4.120 -0.001 0.000 0.312 93 V C -0.796 175.281 176.094 -0.029 0.000 1.135 93 V CA -0.914 61.365 62.300 -0.036 0.000 1.022 93 V CB 2.036 33.940 31.823 0.135 0.000 1.056 93 V HN 0.788 nan 8.190 nan 0.000 0.436 94 R N 0.789 121.306 120.500 0.028 0.000 2.532 94 R HA 0.862 5.201 4.340 -0.001 0.000 0.295 94 R C -1.420 174.913 176.300 0.056 0.000 0.968 94 R CA -0.676 55.437 56.100 0.021 0.000 0.916 94 R CB 2.165 32.491 30.300 0.043 0.000 1.124 94 R HN 0.659 nan 8.270 nan 0.000 0.463 95 V N 1.245 121.194 119.914 0.057 0.000 2.588 95 V HA 0.364 4.483 4.120 -0.001 0.000 0.304 95 V C 0.640 176.787 176.094 0.088 0.000 1.042 95 V CA -0.378 61.963 62.300 0.069 0.000 0.877 95 V CB 1.932 33.794 31.823 0.066 0.000 0.996 95 V HN 1.076 nan 8.190 nan 0.000 0.425 96 G N 1.659 110.505 108.800 0.077 0.000 3.020 96 G HA2 0.038 3.997 3.960 -0.001 0.000 0.217 96 G HA3 0.038 3.997 3.960 -0.001 0.000 0.217 96 G C 0.227 175.172 174.900 0.075 0.000 1.144 96 G CA 0.125 45.275 45.100 0.083 0.000 0.760 96 G HN 0.611 nan 8.290 nan 0.000 0.548 97 D N 1.061 121.498 120.400 0.062 0.000 2.493 97 D HA 0.302 4.941 4.640 -0.001 0.000 0.235 97 D C 1.533 177.863 176.300 0.051 0.000 1.117 97 D CA -0.473 53.557 54.000 0.050 0.000 0.930 97 D CB 1.246 42.067 40.800 0.035 0.000 1.010 97 D HN -0.077 nan 8.370 nan 0.000 0.514 98 V N 3.605 123.554 119.914 0.058 0.000 2.427 98 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 98 V C 2.598 178.702 176.094 0.017 0.000 1.051 98 V CA 2.054 64.377 62.300 0.039 0.000 1.048 98 V CB -0.672 31.176 31.823 0.042 0.000 0.666 98 V HN 0.635 nan 8.190 nan 0.000 0.456 99 Q N 0.972 120.786 119.800 0.023 0.000 2.084 99 Q HA -0.302 4.037 4.340 -0.001 0.000 0.202 99 Q C 2.299 178.310 176.000 0.019 0.000 0.978 99 Q CA 2.132 57.944 55.803 0.016 0.000 0.844 99 Q CB -0.415 28.334 28.738 0.018 0.000 0.898 99 Q HN 0.466 nan 8.270 nan 0.000 0.426 100 R N 0.791 121.306 120.500 0.025 0.000 2.090 100 R HA -0.047 4.292 4.340 -0.001 0.000 0.228 100 R C 2.151 178.475 176.300 0.040 0.000 1.110 100 R CA 1.084 57.203 56.100 0.031 0.000 0.973 100 R CB -0.869 29.449 30.300 0.029 0.000 0.869 100 R HN 0.432 nan 8.270 nan 0.000 0.440 101 L N 0.419 121.663 121.223 0.035 0.000 2.046 101 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 101 L C 2.064 178.945 176.870 0.019 0.000 1.077 101 L CA 2.285 57.145 54.840 0.033 0.000 0.747 101 L CB -1.116 40.962 42.059 0.031 0.000 0.896 101 L HN 0.236 nan 8.230 nan 0.000 0.432 102 A N -0.430 122.395 122.820 0.008 0.000 1.940 102 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 102 A C 2.432 180.021 177.584 0.009 0.000 1.176 102 A CA 1.895 53.932 52.037 0.000 0.000 0.631 102 A CB -1.178 17.817 19.000 -0.008 0.000 0.814 102 A HN 0.601 nan 8.150 nan 0.000 0.446 103 A N -0.493 122.338 122.820 0.019 0.000 2.015 103 A HA 0.033 4.353 4.320 -0.001 0.000 0.219 103 A C 2.053 179.656 177.584 0.033 0.000 1.163 103 A CA 1.378 53.431 52.037 0.026 0.000 0.646 103 A CB -0.483 18.536 19.000 0.032 0.000 0.806 103 A HN 0.525 nan 8.150 nan 0.000 0.448 104 I N -0.857 119.734 120.570 0.036 0.000 2.296 104 I HA -0.068 4.101 4.170 -0.001 0.000 0.242 104 I C 1.073 177.179 176.117 -0.018 0.000 1.087 104 I CA 0.290 61.598 61.300 0.014 0.000 1.393 104 I CB -0.371 37.638 38.000 0.015 0.000 1.093 104 I HN 0.032 nan 8.210 nan 0.000 0.421 117 L N 3.673 124.821 121.223 -0.126 0.000 3.017 117 L HA 0.234 4.573 4.340 -0.001 0.000 0.255 117 L C 1.459 178.287 176.870 -0.071 0.000 1.247 117 L CA -0.426 54.364 54.840 -0.083 0.000 1.038 117 L CB 0.124 42.134 42.059 -0.082 0.000 1.380 117 L HN 0.422 nan 8.230 nan 0.000 0.548 118 H N -1.028 118.109 119.070 0.111 0.000 2.529 118 H HA 0.095 4.651 4.556 0.001 0.000 0.277 118 H C 0.362 175.779 175.328 0.149 0.000 0.999 118 H CA 0.286 56.462 56.048 0.213 0.000 1.256 118 H CB 0.576 30.519 29.762 0.302 0.000 1.402 118 H HN 0.295 nan 8.280 nan 0.000 0.566 119 C N 1.003 120.391 119.300 0.147 0.000 2.608 119 C HA 0.581 5.040 4.460 -0.001 0.000 0.325 119 C C -0.687 174.314 174.990 0.019 0.000 1.147 119 C CA -0.715 58.311 59.018 0.013 0.000 1.359 119 C CB 0.001 27.732 27.740 -0.014 0.000 1.912 119 C HN 0.185 nan 8.230 nan 0.000 0.466 120 I N 5.778 126.354 120.570 0.011 0.000 2.545 120 I HA 0.525 4.695 4.170 -0.001 0.000 0.292 120 I C -0.717 175.434 176.117 0.055 0.000 1.040 120 I CA -0.529 60.795 61.300 0.041 0.000 1.068 120 I CB 1.747 39.785 38.000 0.063 0.000 1.251 120 I HN 0.450 nan 8.210 nan 0.000 0.424 121 L N 5.856 127.117 121.223 0.064 0.000 2.346 121 L HA 0.590 4.929 4.340 -0.001 0.000 0.274 121 L C -0.817 176.123 176.870 0.117 0.000 1.007 121 L CA -0.966 53.928 54.840 0.090 0.000 0.818 121 L CB 2.087 44.184 42.059 0.063 0.000 1.284 121 L HN 0.325 nan 8.230 nan 0.000 0.424 122 I N 1.421 122.100 120.570 0.182 0.000 2.378 122 I HA 0.407 4.576 4.170 -0.001 0.000 0.291 122 I C 0.064 176.275 176.117 0.157 0.000 0.992 122 I CA -0.084 61.329 61.300 0.187 0.000 1.154 122 I CB 1.488 39.667 38.000 0.299 0.000 1.315 122 I HN 0.560 nan 8.210 nan 0.000 0.448 123 S N 4.590 120.327 115.700 0.061 0.000 2.664 123 S HA 0.449 4.918 4.470 -0.001 0.000 0.304 123 S C -0.064 174.508 174.600 -0.047 0.000 1.099 123 S CA -0.825 57.390 58.200 0.025 0.000 1.003 123 S CB 1.384 64.576 63.200 -0.014 0.000 1.092 123 S HN 0.543 nan 8.310 nan 0.000 0.525 124 N N 2.768 121.461 118.700 -0.012 0.000 2.475 124 N HA 0.220 4.960 4.740 -0.001 0.000 0.267 124 N C -2.637 172.772 175.510 -0.168 0.000 1.169 124 N CA -0.984 52.032 53.050 -0.057 0.000 0.947 124 N CB 0.442 38.952 38.487 0.038 0.000 1.061 124 N HN 0.291 nan 8.380 nan 0.000 0.466 125 P HA 0.133 nan 4.420 nan 0.000 0.274 125 P C -0.913 176.323 177.300 -0.106 0.000 1.504 125 P CA -0.398 62.560 63.100 -0.237 0.000 1.011 125 P CB 0.362 31.848 31.700 -0.357 0.000 1.366 131 K N 2.221 122.666 120.400 0.075 0.000 3.082 131 K HA 0.145 4.465 4.320 -0.001 0.000 0.203 131 K C -0.369 176.076 176.600 -0.258 0.000 1.177 131 K CA -0.472 55.763 56.287 -0.086 0.000 1.041 131 K CB 0.353 32.844 32.500 -0.016 0.000 1.312 131 K HN 0.472 nan 8.250 nan 0.000 0.526 132 D N 1.044 121.074 120.400 -0.617 0.000 2.493 132 D HA -0.023 4.616 4.640 -0.001 0.000 0.240 132 D C -1.500 174.535 176.300 -0.442 0.000 1.142 132 D CA -1.322 52.252 54.000 -0.710 0.000 0.872 132 D CB 1.132 41.014 40.800 -1.530 0.000 1.173 132 D HN 0.033 nan 8.370 nan 0.000 0.467 133 P HA -0.162 nan 4.420 nan 0.000 0.216 133 P C 0.833 178.011 177.300 -0.204 0.000 1.150 133 P CA 1.420 64.403 63.100 -0.196 0.000 0.837 133 P CB 0.049 31.663 31.700 -0.142 0.000 0.786 134 A N -0.708 121.960 122.820 -0.253 0.000 1.930 134 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 134 A C 2.132 179.549 177.584 -0.278 0.000 1.175 134 A CA 1.340 53.235 52.037 -0.237 0.000 0.627 134 A CB -1.626 17.232 19.000 -0.236 0.000 0.815 134 A HN 0.161 nan 8.150 nan 0.000 0.443 135 L N 0.310 121.322 121.223 -0.353 0.000 2.046 135 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 135 L C 2.176 178.941 176.870 -0.175 0.000 1.077 135 L CA 2.411 57.061 54.840 -0.317 0.000 0.747 135 L CB -0.610 41.253 42.059 -0.326 0.000 0.896 135 L HN 0.533 nan 8.230 nan 0.000 0.432 136 E N -0.564 119.545 120.200 -0.151 0.000 2.077 136 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 136 E C 2.130 178.711 176.600 -0.032 0.000 0.989 136 E CA 1.406 57.764 56.400 -0.070 0.000 0.800 136 E CB -0.171 29.485 29.700 -0.073 0.000 0.746 136 E HN 0.470 nan 8.360 nan 0.000 0.452 137 K N 1.022 121.386 120.400 -0.060 0.000 2.057 137 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 137 K C 2.094 178.716 176.600 0.037 0.000 1.050 137 K CA 0.759 57.036 56.287 -0.017 0.000 0.935 137 K CB 0.023 32.492 32.500 -0.051 0.000 0.715 137 K HN 0.045 nan 8.250 nan 0.000 0.439 138 L N 0.332 121.540 121.223 -0.025 0.000 2.141 138 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 138 L C 2.572 179.605 176.870 0.271 0.000 1.094 138 L CA 1.055 55.938 54.840 0.072 0.000 0.763 138 L CB -0.398 41.513 42.059 -0.247 0.000 0.908 138 L HN 0.262 nan 8.230 nan 0.000 0.437 139 S N 0.147 115.953 115.700 0.176 0.000 2.368 139 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 139 S C 2.000 176.697 174.600 0.162 0.000 1.029 139 S CA 1.056 59.375 58.200 0.198 0.000 0.988 139 S CB -0.134 63.141 63.200 0.125 0.000 0.838 139 S HN 0.314 nan 8.310 nan 0.000 0.462 140 L N 0.005 121.308 121.223 0.133 0.000 2.056 140 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 140 L C 2.303 179.263 176.870 0.151 0.000 1.078 140 L CA 1.549 56.459 54.840 0.118 0.000 0.749 140 L CB -0.640 41.474 42.059 0.092 0.000 0.901 140 L HN 0.380 nan 8.230 nan 0.000 0.433 141 F N 0.457 120.446 119.950 0.066 0.000 2.095 141 F HA -0.303 4.224 4.527 -0.001 0.000 0.298 141 F C 2.530 178.384 175.800 0.090 0.000 1.104 141 F CA 1.704 59.746 58.000 0.069 0.000 1.232 141 F CB -0.555 38.485 39.000 0.067 0.000 0.987 141 F HN 0.063 nan 8.300 nan 0.000 0.475 142 C N 0.337 119.697 119.300 0.100 0.000 2.425 142 C HA -0.159 4.300 4.460 -0.001 0.000 0.277 142 C C 2.742 177.721 174.990 -0.018 0.000 1.280 142 C CA 1.284 60.304 59.018 0.004 0.000 1.744 142 C CB -1.275 26.563 27.740 0.163 0.000 1.989 142 C HN 0.628 nan 8.230 nan 0.000 0.491 143 E N 0.957 121.178 120.200 0.034 0.000 2.077 143 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 143 E C 2.189 178.800 176.600 0.019 0.000 0.989 143 E CA 1.265 57.689 56.400 0.040 0.000 0.800 143 E CB -0.221 29.512 29.700 0.055 0.000 0.746 143 E HN 0.708 nan 8.360 nan 0.000 0.452 144 E N -0.029 120.169 120.200 -0.004 0.000 2.077 144 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 144 E C 2.098 178.743 176.600 0.074 0.000 0.989 144 E CA 1.168 57.597 56.400 0.049 0.000 0.800 144 E CB -0.137 29.591 29.700 0.048 0.000 0.746 144 E HN 0.102 nan 8.360 nan 0.000 0.452 145 S N 0.097 115.697 115.700 -0.167 0.000 2.359 145 S HA -0.182 4.288 4.470 -0.001 0.000 0.224 145 S C 1.968 176.513 174.600 -0.091 0.000 1.035 145 S CA 1.408 59.480 58.200 -0.213 0.000 1.018 145 S CB -0.190 62.763 63.200 -0.412 0.000 0.876 145 S HN 0.283 nan 8.310 nan 0.000 0.448 146 R N 0.708 121.189 120.500 -0.032 0.000 2.120 146 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 146 R C 2.664 178.966 176.300 0.002 0.000 1.123 146 R CA 1.559 57.688 56.100 0.049 0.000 0.975 146 R CB -0.486 29.956 30.300 0.236 0.000 0.866 146 R HN 0.640 nan 8.270 nan 0.000 0.446 147 S N -0.096 115.601 115.700 -0.005 0.000 2.481 147 S HA -0.060 4.409 4.470 -0.001 0.000 0.231 147 S C 1.349 175.772 174.600 -0.295 0.000 0.996 147 S CA 0.688 58.820 58.200 -0.113 0.000 0.942 147 S CB -0.176 62.940 63.200 -0.140 0.000 0.768 147 S HN 0.204 nan 8.310 nan 0.000 0.520 148 F N 2.296 122.128 119.950 -0.196 0.000 2.732 148 F HA 0.357 4.883 4.527 -0.001 0.000 0.303 148 F C 0.569 176.143 175.800 -0.376 0.000 1.110 148 F CA -0.476 57.386 58.000 -0.230 0.000 1.355 148 F CB -1.041 37.833 39.000 -0.209 0.000 1.081 148 F HN 0.182 nan 8.300 nan 0.000 0.565 149 N N -0.062 118.355 118.700 -0.472 0.000 2.747 149 N HA -0.244 4.496 4.740 -0.001 0.000 0.249 149 N C -0.818 173.899 175.510 -1.322 0.000 1.107 149 N CA 0.602 52.952 53.050 -1.168 0.000 0.707 149 N CB -1.201 36.955 38.487 -0.551 0.000 1.054 149 N HN 0.184 nan 8.380 nan 0.000 0.555 150 D N -0.309 119.580 120.400 -0.851 0.000 2.485 150 D HA 0.207 4.846 4.640 -0.001 0.000 0.229 150 D C 0.534 176.574 176.300 -0.434 0.000 1.101 150 D CA -0.701 52.954 54.000 -0.574 0.000 0.906 150 D CB 0.003 40.625 40.800 -0.297 0.000 1.019 150 D HN 0.318 nan 8.370 nan 0.000 0.516 151 W N 2.228 123.521 121.300 -0.013 0.000 2.402 151 W HA 0.021 4.680 4.660 -0.002 0.000 0.286 151 W C 0.752 177.250 176.519 -0.034 0.000 1.221 151 W CA -0.070 57.261 57.345 -0.024 0.000 1.257 151 W CB 0.226 29.675 29.460 -0.019 0.000 1.120 151 W HN 0.147 nan 8.180 nan 0.000 0.551 152 V N 2.568 122.552 119.914 0.117 0.000 2.465 152 V HA 0.217 4.337 4.120 -0.001 0.000 0.263 152 V C -1.935 174.180 176.094 0.035 0.000 0.981 152 V CA -1.764 60.576 62.300 0.066 0.000 0.838 152 V CB 0.482 32.347 31.823 0.071 0.000 1.068 152 V HN -0.268 nan 8.190 nan 0.000 0.458 153 P HA 0.230 nan 4.420 nan 0.000 0.274 153 P C -0.135 177.254 177.300 0.148 0.000 1.246 153 P CA -0.008 63.126 63.100 0.057 0.000 0.795 153 P CB 1.435 33.128 31.700 -0.012 0.000 1.006 154 S N 0.512 116.303 115.700 0.151 0.000 2.554 154 S HA 0.511 4.980 4.470 -0.001 0.000 0.278 154 S C -0.172 174.533 174.600 0.175 0.000 1.242 154 S CA -0.729 57.552 58.200 0.136 0.000 1.051 154 S CB -0.410 62.840 63.200 0.085 0.000 0.986 154 S HN 0.237 nan 8.310 nan 0.000 0.502 155 I N 3.276 123.902 120.570 0.094 0.000 2.474 155 I HA 0.280 4.449 4.170 -0.001 0.000 0.294 155 I C -0.230 175.883 176.117 -0.006 0.000 1.005 155 I CA -0.598 60.695 61.300 -0.011 0.000 1.113 155 I CB 2.349 40.306 38.000 -0.072 0.000 1.289 155 I HN 0.476 nan 8.210 nan 0.000 0.436 156 T N 6.971 121.506 114.554 -0.033 0.000 2.743 156 T HA 0.431 4.780 4.350 -0.001 0.000 0.292 156 T C 0.067 174.748 174.700 -0.031 0.000 0.972 156 T CA -0.476 61.614 62.100 -0.017 0.000 0.967 156 T CB 0.361 69.219 68.868 -0.017 0.000 0.926 156 T HN 0.267 nan 8.240 nan 0.000 0.459 157 L N 6.647 127.865 121.223 -0.009 0.000 2.462 157 L HA 0.234 4.573 4.340 -0.001 0.000 0.272 157 L C -1.455 175.400 176.870 -0.026 0.000 1.166 157 L CA -1.583 53.253 54.840 -0.007 0.000 0.880 157 L CB -0.055 42.020 42.059 0.025 0.000 1.142 157 L HN 0.377 nan 8.230 nan 0.000 0.473 158 P HA 0.158 nan 4.420 nan 0.000 0.274 158 P C -0.423 176.831 177.300 -0.077 0.000 1.237 158 P CA -0.510 62.546 63.100 -0.074 0.000 0.793 158 P CB 0.757 32.393 31.700 -0.107 0.000 0.977 159 E N 0.000 120.162 120.200 -0.064 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 159 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440