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 2gs5_1_A DATA FIRST_RESID 2 DATA SEQUENCE FADRLFNAXE RNEPAPGXVL VAAPSXESED FARSVILIIE HSEYATFGVN DATA SEQUENCE LASRSDVAVF NVIPEWVPCV TKPQALYIGG PLNQQSVVGV GVTAQGVDAA DATA SEQUENCE RVDNLTRLAN RLVXVNLGAD PEEIKPLVSG XRLFAGHAEW APGQLAQEIE DATA SEQUENCE NGDWFVAPAL PSDVTAPGSV DVWGDVXRRQ PXPLPLYSTF PV 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.901 175.800 0.169 0.000 0.967 2 F CA 0.000 58.092 58.000 0.153 0.000 1.383 2 F CB 0.000 39.178 39.000 0.296 0.000 1.145 3 A N 0.570 123.496 122.820 0.176 0.000 2.466 3 A HA 0.100 4.421 4.320 0.002 0.000 0.238 3 A C 1.250 178.962 177.584 0.214 0.000 1.074 3 A CA 0.672 52.792 52.037 0.138 0.000 0.774 3 A CB 0.218 19.243 19.000 0.042 0.000 1.015 3 A HN 0.515 nan 8.150 nan 0.000 0.498 4 D N 0.425 120.955 120.400 0.218 0.000 2.170 4 D HA -0.223 4.418 4.640 0.002 0.000 0.193 4 D C 1.805 178.238 176.300 0.222 0.000 1.004 4 D CA 2.191 56.350 54.000 0.265 0.000 0.860 4 D CB 0.006 40.898 40.800 0.153 0.000 0.931 4 D HN 0.640 nan 8.370 nan 0.000 0.448 5 R N -0.586 119.975 120.500 0.102 0.000 2.200 5 R HA -0.044 4.297 4.340 0.002 0.000 0.234 5 R C 2.363 178.645 176.300 -0.029 0.000 1.127 5 R CA 0.515 56.642 56.100 0.044 0.000 0.989 5 R CB -0.239 30.073 30.300 0.020 0.000 0.869 5 R HN 0.341 nan 8.270 nan 0.000 0.459 6 L N -0.549 120.584 121.223 -0.149 0.000 2.261 6 L HA -0.156 4.185 4.340 0.002 0.000 0.216 6 L C 0.800 177.363 176.870 -0.513 0.000 1.114 6 L CA 1.091 55.680 54.840 -0.418 0.000 0.777 6 L CB -0.047 41.590 42.059 -0.704 0.000 0.910 6 L HN 0.155 nan 8.230 nan 0.000 0.440 7 F N -1.502 118.496 119.950 0.081 0.000 2.684 7 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 7 F C 1.595 177.418 175.800 0.039 0.000 1.120 7 F CA -0.390 57.646 58.000 0.061 0.000 1.332 7 F CB -0.520 38.509 39.000 0.049 0.000 0.986 7 F HN -0.031 nan 8.300 nan 0.000 0.524 8 N N 1.088 119.862 118.700 0.123 0.000 2.166 8 N HA -0.044 4.697 4.740 0.002 0.000 0.186 8 N C 0.999 176.554 175.510 0.075 0.000 1.019 8 N CA 0.995 54.098 53.050 0.088 0.000 0.856 8 N CB -0.018 38.499 38.487 0.051 0.000 0.993 8 N HN 0.302 nan 8.380 nan 0.000 0.426 12 R N 1.180 121.533 120.500 -0.245 0.000 2.590 12 R HA 0.174 4.515 4.340 0.002 0.000 0.274 12 R C -0.052 176.055 176.300 -0.322 0.000 1.061 12 R CA 0.132 55.912 56.100 -0.533 0.000 1.081 12 R CB 0.151 29.959 30.300 -0.820 0.000 0.984 12 R HN 0.359 nan 8.270 nan 0.000 0.448 13 N N 1.593 120.079 118.700 -0.356 0.000 2.520 13 N HA 0.010 4.751 4.740 0.002 0.000 0.273 13 N C -0.651 174.676 175.510 -0.305 0.000 1.155 13 N CA -0.265 52.616 53.050 -0.282 0.000 0.967 13 N CB 0.800 39.117 38.487 -0.285 0.000 1.092 13 N HN 0.287 nan 8.380 nan 0.000 0.457 14 E N 2.272 122.331 120.200 -0.235 0.000 2.313 14 E HA 0.199 4.550 4.350 0.002 0.000 0.276 14 E C -2.089 174.345 176.600 -0.278 0.000 1.031 14 E CA -1.746 54.513 56.400 -0.235 0.000 0.857 14 E CB 0.433 30.035 29.700 -0.163 0.000 1.040 14 E HN 0.373 nan 8.360 nan 0.000 0.408 15 P HA 0.154 nan 4.420 nan 0.000 0.265 15 P C -1.133 175.867 177.300 -0.499 0.000 1.193 15 P CA 0.237 63.045 63.100 -0.488 0.000 0.765 15 P CB 0.687 31.992 31.700 -0.658 0.000 0.823 16 A N 3.790 126.370 122.820 -0.400 0.000 2.586 16 A HA 0.608 4.929 4.320 0.002 0.000 0.291 16 A C -3.040 174.446 177.584 -0.163 0.000 1.062 16 A CA -1.385 50.515 52.037 -0.228 0.000 0.666 16 A CB 0.279 19.205 19.000 -0.124 0.000 1.281 16 A HN 0.265 nan 8.150 nan 0.000 0.421 17 P HA 0.427 nan 4.420 nan 0.000 0.265 17 P C 0.646 177.904 177.300 -0.071 0.000 1.193 17 P CA 2.229 65.297 63.100 -0.053 0.000 0.765 17 P CB 0.477 32.170 31.700 -0.011 0.000 0.823 21 L N 3.182 124.321 121.223 -0.141 0.000 2.255 21 L HA 0.676 5.017 4.340 0.002 0.000 0.289 21 L C -0.299 176.724 176.870 0.255 0.000 1.046 21 L CA -0.800 53.967 54.840 -0.121 0.000 0.816 21 L CB 1.577 43.248 42.059 -0.646 0.000 1.197 21 L HN 0.614 nan 8.230 nan 0.000 0.427 22 V N 3.226 123.373 119.914 0.388 0.000 2.364 22 V HA 0.389 4.510 4.120 0.002 0.000 0.272 22 V C 0.795 177.387 176.094 0.830 0.000 1.036 22 V CA -0.699 61.907 62.300 0.509 0.000 0.880 22 V CB 1.309 33.284 31.823 0.254 0.000 0.991 22 V HN 0.860 nan 8.190 nan 0.000 0.460 23 A N 4.630 128.008 122.820 0.931 0.000 2.511 23 A HA 0.575 4.896 4.320 0.002 0.000 0.242 23 A C 0.937 178.920 177.584 0.665 0.000 1.069 23 A CA 0.343 52.740 52.037 0.600 0.000 0.763 23 A CB 0.053 19.283 19.000 0.383 0.000 1.001 23 A HN 1.437 nan 8.150 nan 0.000 0.498 24 A N 4.447 127.452 122.820 0.309 0.000 2.531 24 A HA 0.409 4.730 4.320 0.002 0.000 0.236 24 A C -0.895 176.670 177.584 -0.032 0.000 1.062 24 A CA -0.511 51.499 52.037 -0.045 0.000 0.760 24 A CB -0.437 18.406 19.000 -0.261 0.000 0.995 24 A HN 0.676 nan 8.150 nan 0.000 0.501 25 P HA -0.141 nan 4.420 nan 0.000 0.217 25 P C 0.868 178.066 177.300 -0.170 0.000 1.151 25 P CA 1.763 64.817 63.100 -0.077 0.000 0.849 25 P CB -0.111 31.552 31.700 -0.061 0.000 0.787 29 S N 1.838 117.554 115.700 0.028 0.000 2.552 29 S HA -0.033 4.438 4.470 0.002 0.000 0.289 29 S C 1.224 175.854 174.600 0.050 0.000 1.304 29 S CA 0.333 58.573 58.200 0.066 0.000 1.063 29 S CB 1.029 64.324 63.200 0.159 0.000 0.848 29 S HN 0.343 nan 8.310 nan 0.000 0.499 30 E N 1.726 121.934 120.200 0.013 0.000 2.118 30 E HA -0.254 4.097 4.350 0.002 0.000 0.195 30 E C 0.514 177.078 176.600 -0.060 0.000 0.992 30 E CA 1.460 57.846 56.400 -0.022 0.000 0.804 30 E CB -0.398 29.285 29.700 -0.030 0.000 0.741 30 E HN 0.707 nan 8.360 nan 0.000 0.458 31 D N -0.352 119.986 120.400 -0.103 0.000 2.224 31 D HA -0.054 4.587 4.640 0.002 0.000 0.205 31 D C 0.913 176.893 176.300 -0.534 0.000 0.965 31 D CA 0.891 54.676 54.000 -0.359 0.000 0.852 31 D CB 0.017 40.494 40.800 -0.539 0.000 0.947 31 D HN 0.303 nan 8.370 nan 0.000 0.494 32 F N -0.047 119.950 119.950 0.078 0.000 2.817 32 F HA 0.377 4.905 4.527 0.001 0.000 0.333 32 F C 0.864 176.721 175.800 0.095 0.000 1.085 32 F CA -0.596 57.498 58.000 0.157 0.000 1.170 32 F CB 0.049 39.188 39.000 0.232 0.000 1.066 32 F HN -0.259 nan 8.300 nan 0.000 0.564 33 A N 1.118 124.016 122.820 0.131 0.000 2.546 33 A HA 0.292 4.613 4.320 0.002 0.000 0.243 33 A C 0.965 178.510 177.584 -0.066 0.000 1.063 33 A CA -0.162 51.871 52.037 -0.005 0.000 0.757 33 A CB 0.001 18.964 19.000 -0.062 0.000 0.991 33 A HN 0.396 nan 8.150 nan 0.000 0.503 34 R N 0.068 120.427 120.500 -0.235 0.000 3.627 34 R HA -0.159 4.182 4.340 0.002 0.000 0.281 34 R C 0.423 176.727 176.300 0.007 0.000 1.140 34 R CA 1.143 56.912 56.100 -0.552 0.000 0.761 34 R CB -3.003 26.887 30.300 -0.683 0.000 1.181 34 R HN 1.215 nan 8.270 nan 0.000 0.472 35 S N -1.714 114.157 115.700 0.285 0.000 2.617 35 S HA 0.615 5.086 4.470 0.002 0.000 0.269 35 S C 0.459 175.410 174.600 0.586 0.000 1.292 35 S CA -0.742 57.720 58.200 0.436 0.000 1.010 35 S CB 2.745 66.251 63.200 0.511 0.000 0.944 35 S HN 0.036 nan 8.310 nan 0.000 0.536 36 V N 2.457 122.636 119.914 0.441 0.000 2.385 36 V HA 0.360 4.481 4.120 0.002 0.000 0.277 36 V C -0.690 175.538 176.094 0.222 0.000 1.012 36 V CA -0.439 62.069 62.300 0.346 0.000 0.832 36 V CB 0.597 32.587 31.823 0.280 0.000 1.028 36 V HN 0.858 nan 8.190 nan 0.000 0.436 37 I N 5.380 126.050 120.570 0.166 0.000 2.307 37 I HA 0.304 4.475 4.170 0.002 0.000 0.289 37 I C -0.167 175.927 176.117 -0.040 0.000 1.021 37 I CA -0.652 60.696 61.300 0.079 0.000 1.224 37 I CB 1.530 39.597 38.000 0.113 0.000 1.376 37 I HN 0.417 nan 8.210 nan 0.000 0.470 38 L N 8.754 129.941 121.223 -0.061 0.000 2.418 38 L HA 0.303 4.644 4.340 0.002 0.000 0.274 38 L C -0.040 176.769 176.870 -0.101 0.000 1.135 38 L CA 0.364 55.141 54.840 -0.105 0.000 0.870 38 L CB 0.152 42.123 42.059 -0.146 0.000 1.154 38 L HN 0.373 nan 8.230 nan 0.000 0.462 39 I N 6.991 127.485 120.570 -0.127 0.000 2.517 39 I HA 0.023 4.194 4.170 0.002 0.000 0.285 39 I C 1.317 177.404 176.117 -0.050 0.000 1.106 39 I CA 0.292 61.530 61.300 -0.104 0.000 1.402 39 I CB 0.522 38.403 38.000 -0.199 0.000 1.399 39 I HN 0.751 nan 8.210 nan 0.000 0.535 40 I N 2.061 122.638 120.570 0.012 0.000 4.181 40 I HA 0.412 4.583 4.170 0.002 0.000 0.331 40 I C 0.245 176.387 176.117 0.040 0.000 1.312 40 I CA 0.149 61.449 61.300 0.000 0.000 1.146 40 I CB 0.576 38.557 38.000 -0.031 0.000 1.074 40 I HN 0.519 nan 8.210 nan 0.000 0.402 41 E N 1.013 121.294 120.200 0.136 0.000 2.347 41 E HA 0.389 4.740 4.350 0.002 0.000 0.285 41 E C -1.575 175.209 176.600 0.306 0.000 0.925 41 E CA -0.501 56.014 56.400 0.192 0.000 0.779 41 E CB 1.126 30.934 29.700 0.179 0.000 1.233 41 E HN 0.314 nan 8.360 nan 0.000 0.414 42 H N 2.261 121.391 119.070 0.101 0.000 3.172 42 H HA 0.661 5.218 4.556 0.002 0.000 0.322 42 H C -1.545 173.820 175.328 0.061 0.000 1.003 42 H CA 0.217 56.299 56.048 0.056 0.000 1.466 42 H CB 0.711 30.456 29.762 -0.027 0.000 1.673 42 H HN 0.549 nan 8.280 nan 0.000 0.512 43 S N 2.484 118.085 115.700 -0.166 0.000 2.720 43 S HA 0.229 4.700 4.470 0.002 0.000 0.287 43 S C 0.709 175.235 174.600 -0.124 0.000 1.168 43 S CA -0.823 57.311 58.200 -0.110 0.000 0.832 43 S CB 1.700 64.943 63.200 0.072 0.000 1.166 43 S HN 0.560 nan 8.310 nan 0.000 0.493 44 E N -0.285 119.888 120.200 -0.045 0.000 2.265 44 E HA -0.145 4.206 4.350 0.002 0.000 0.196 44 E C 1.288 177.912 176.600 0.040 0.000 0.996 44 E CA 1.058 57.444 56.400 -0.024 0.000 0.832 44 E CB -0.215 29.485 29.700 0.000 0.000 0.756 44 E HN 0.757 nan 8.360 nan 0.000 0.491 45 Y N 0.130 120.425 120.300 -0.008 0.000 2.153 45 Y HA 0.061 4.612 4.550 0.001 0.000 0.289 45 Y C 0.711 176.623 175.900 0.020 0.000 1.127 45 Y CA 1.501 59.622 58.100 0.036 0.000 1.131 45 Y CB 0.127 38.645 38.460 0.097 0.000 0.995 45 Y HN 0.063 nan 8.280 nan 0.000 0.505 46 A N -1.603 121.266 122.820 0.080 0.000 2.483 46 A HA 0.556 4.877 4.320 0.002 0.000 0.294 46 A C -1.099 176.436 177.584 -0.081 0.000 1.077 46 A CA -0.327 51.620 52.037 -0.151 0.000 0.633 46 A CB 0.324 19.052 19.000 -0.452 0.000 1.318 46 A HN -0.027 nan 8.150 nan 0.000 0.455 47 T N 0.885 115.355 114.554 -0.141 0.000 2.797 47 T HA 0.698 5.049 4.350 0.002 0.000 0.279 47 T C -1.169 173.476 174.700 -0.091 0.000 0.991 47 T CA 0.159 62.296 62.100 0.062 0.000 0.979 47 T CB 0.293 69.251 68.868 0.150 0.000 0.943 47 T HN 0.370 nan 8.240 nan 0.000 0.444 48 F N 0.895 120.991 119.950 0.243 0.000 2.532 48 F HA 0.773 5.301 4.527 0.000 0.000 0.321 48 F C 0.775 176.692 175.800 0.195 0.000 1.089 48 F CA -0.650 57.493 58.000 0.237 0.000 0.926 48 F CB 2.437 41.476 39.000 0.064 0.000 1.168 48 F HN 0.775 nan 8.300 nan 0.000 0.459 49 G N 0.221 109.285 108.800 0.441 0.000 2.692 49 G HA2 0.627 4.588 3.960 0.002 0.000 0.291 49 G HA3 0.627 4.588 3.960 0.002 0.000 0.291 49 G C -2.017 173.003 174.900 0.199 0.000 1.423 49 G CA -0.940 44.311 45.100 0.252 0.000 0.843 49 G HN 0.788 nan 8.290 nan 0.000 0.486 50 V N -1.042 118.879 119.914 0.012 0.000 2.487 50 V HA 0.646 4.767 4.120 0.002 0.000 0.298 50 V C -0.243 175.796 176.094 -0.091 0.000 1.028 50 V CA -1.480 60.767 62.300 -0.088 0.000 0.860 50 V CB 1.426 32.990 31.823 -0.432 0.000 0.991 50 V HN 0.661 nan 8.190 nan 0.000 0.427 51 N N 3.286 122.032 118.700 0.076 0.000 2.458 51 N HA 0.217 4.958 4.740 0.002 0.000 0.258 51 N C 0.491 176.125 175.510 0.207 0.000 1.219 51 N CA -0.013 53.136 53.050 0.164 0.000 0.902 51 N CB 0.936 39.547 38.487 0.207 0.000 1.076 51 N HN 0.855 nan 8.380 nan 0.000 0.455 52 L N 1.868 123.230 121.223 0.232 0.000 2.616 52 L HA 0.247 4.588 4.340 0.002 0.000 0.229 52 L C 1.462 178.584 176.870 0.420 0.000 1.110 52 L CA 0.132 55.176 54.840 0.339 0.000 0.884 52 L CB 0.022 42.195 42.059 0.190 0.000 1.115 52 L HN 0.582 nan 8.230 nan 0.000 0.481 53 A N -1.216 121.824 122.820 0.366 0.000 2.348 53 A HA 0.158 4.479 4.320 0.002 0.000 0.224 53 A C 1.007 178.749 177.584 0.262 0.000 1.227 53 A CA 0.183 52.412 52.037 0.319 0.000 0.885 53 A CB 0.260 19.435 19.000 0.291 0.000 0.933 53 A HN 0.144 nan 8.150 nan 0.000 0.506 54 S N 0.354 116.213 115.700 0.265 0.000 2.653 54 S HA 0.374 4.845 4.470 0.002 0.000 0.272 54 S C -0.255 174.260 174.600 -0.140 0.000 1.221 54 S CA -0.647 57.598 58.200 0.075 0.000 1.149 54 S CB 0.173 63.415 63.200 0.070 0.000 1.029 54 S HN 0.511 nan 8.310 nan 0.000 0.481 55 R N 2.507 122.734 120.500 -0.454 0.000 2.543 55 R HA 0.326 4.667 4.340 0.002 0.000 0.277 55 R C 0.488 176.547 176.300 -0.401 0.000 1.074 55 R CA 0.104 55.654 56.100 -0.916 0.000 1.076 55 R CB 0.639 30.452 30.300 -0.811 0.000 0.993 55 R HN 0.716 nan 8.270 nan 0.000 0.459 56 S N 1.449 116.953 115.700 -0.327 0.000 2.730 56 S HA 0.186 4.657 4.470 0.002 0.000 0.284 56 S C 0.146 174.672 174.600 -0.122 0.000 1.153 56 S CA -0.797 57.311 58.200 -0.153 0.000 0.995 56 S CB 1.456 64.607 63.200 -0.081 0.000 1.058 56 S HN 0.635 nan 8.310 nan 0.000 0.552 57 D N 0.309 120.669 120.400 -0.067 0.000 2.342 57 D HA 0.186 4.827 4.640 0.002 0.000 0.221 57 D C -0.345 175.945 176.300 -0.016 0.000 1.101 57 D CA 0.229 54.204 54.000 -0.041 0.000 0.837 57 D CB 0.359 41.141 40.800 -0.030 0.000 0.938 57 D HN 0.253 nan 8.370 nan 0.000 0.508 58 V N 1.746 121.653 119.914 -0.012 0.000 2.385 58 V HA 0.377 4.498 4.120 0.002 0.000 0.269 58 V C 0.637 176.752 176.094 0.034 0.000 1.043 58 V CA -1.028 61.282 62.300 0.016 0.000 0.906 58 V CB 1.025 32.858 31.823 0.017 0.000 0.995 58 V HN 0.083 nan 8.190 nan 0.000 0.467 59 A N 4.681 127.538 122.820 0.061 0.000 2.477 59 A HA 0.378 4.699 4.320 0.002 0.000 0.246 59 A C 1.314 178.969 177.584 0.119 0.000 1.078 59 A CA -0.221 51.873 52.037 0.095 0.000 0.770 59 A CB 0.544 19.617 19.000 0.122 0.000 1.011 59 A HN 0.731 nan 8.150 nan 0.000 0.494 60 V N 2.709 122.695 119.914 0.120 0.000 2.392 60 V HA -0.276 3.845 4.120 0.002 0.000 0.249 60 V C 2.021 178.202 176.094 0.146 0.000 1.059 60 V CA 2.486 64.856 62.300 0.117 0.000 1.051 60 V CB -1.288 30.606 31.823 0.117 0.000 0.658 60 V HN 0.953 nan 8.190 nan 0.000 0.455 61 F N 1.759 121.737 119.950 0.048 0.000 2.192 61 F HA -0.227 4.300 4.527 0.001 0.000 0.301 61 F C 2.157 177.980 175.800 0.038 0.000 1.079 61 F CA 1.881 59.907 58.000 0.042 0.000 1.303 61 F CB -0.200 38.818 39.000 0.031 0.000 1.024 61 F HN 0.236 nan 8.300 nan 0.000 0.494 62 N N -0.327 118.461 118.700 0.146 0.000 2.467 62 N HA -0.008 4.733 4.740 0.002 0.000 0.184 62 N C 1.448 176.949 175.510 -0.014 0.000 1.106 62 N CA 0.949 54.035 53.050 0.060 0.000 0.892 62 N CB 0.640 39.204 38.487 0.130 0.000 0.969 62 N HN 0.288 nan 8.380 nan 0.000 0.454 63 V N 0.327 120.233 119.914 -0.012 0.000 2.950 63 V HA 0.227 4.348 4.120 0.002 0.000 0.231 63 V C 0.774 176.865 176.094 -0.006 0.000 1.205 63 V CA 0.442 62.742 62.300 -0.001 0.000 1.239 63 V CB 0.551 32.389 31.823 0.026 0.000 1.050 63 V HN 0.125 nan 8.190 nan 0.000 0.498 64 I N -1.102 119.480 120.570 0.020 0.000 2.796 64 I HA 0.389 4.560 4.170 0.002 0.000 0.279 64 I C -2.105 174.046 176.117 0.057 0.000 1.289 64 I CA -1.687 59.658 61.300 0.074 0.000 1.021 64 I CB 1.630 39.756 38.000 0.209 0.000 1.414 64 I HN 0.065 nan 8.210 nan 0.000 0.562 65 P HA -0.216 nan 4.420 nan 0.000 0.219 65 P C 1.322 178.596 177.300 -0.043 0.000 1.146 65 P CA 1.483 64.482 63.100 -0.169 0.000 0.808 65 P CB 0.156 31.526 31.700 -0.550 0.000 0.779 66 E N -0.486 119.668 120.200 -0.075 0.000 2.209 66 E HA -0.199 4.152 4.350 0.002 0.000 0.196 66 E C 1.480 177.933 176.600 -0.244 0.000 0.993 66 E CA 1.102 57.398 56.400 -0.173 0.000 0.819 66 E CB -1.220 28.324 29.700 -0.260 0.000 0.745 66 E HN 0.380 nan 8.360 nan 0.000 0.477 67 W N 1.023 122.320 121.300 -0.005 0.000 3.003 67 W HA 0.126 4.786 4.660 0.000 0.000 0.257 67 W C 2.202 178.734 176.519 0.022 0.000 1.308 67 W CA 0.043 57.392 57.345 0.007 0.000 1.529 67 W CB 0.178 29.640 29.460 0.003 0.000 1.115 67 W HN -0.143 nan 8.180 nan 0.000 0.659 68 V N 1.936 121.974 119.914 0.207 0.000 2.324 68 V HA -0.285 3.836 4.120 0.002 0.000 0.250 68 V C -0.418 175.758 176.094 0.136 0.000 1.060 68 V CA 1.887 64.292 62.300 0.176 0.000 1.042 68 V CB -1.950 29.987 31.823 0.191 0.000 0.650 68 V HN -0.007 nan 8.190 nan 0.000 0.450 69 P HA -0.108 nan 4.420 nan 0.000 0.221 69 P C 1.436 178.789 177.300 0.090 0.000 1.145 69 P CA 1.377 64.518 63.100 0.069 0.000 0.795 69 P CB -0.210 31.504 31.700 0.024 0.000 0.775 70 C N -2.207 117.183 119.300 0.150 0.000 2.673 70 C HA 0.159 4.620 4.460 0.002 0.000 0.264 70 C C 1.028 176.107 174.990 0.148 0.000 1.304 70 C CA -0.120 59.008 59.018 0.183 0.000 1.727 70 C CB -0.595 27.356 27.740 0.351 0.000 1.932 70 C HN 0.006 nan 8.230 nan 0.000 0.563 71 V N 2.231 122.225 119.914 0.133 0.000 2.432 71 V HA 0.213 4.334 4.120 0.002 0.000 0.275 71 V C 0.468 176.595 176.094 0.055 0.000 1.043 71 V CA 0.224 62.573 62.300 0.082 0.000 0.925 71 V CB 1.183 33.057 31.823 0.084 0.000 0.985 71 V HN 0.344 nan 8.190 nan 0.000 0.466 72 T N 5.637 120.207 114.554 0.026 0.000 2.930 72 T HA 0.137 4.488 4.350 0.002 0.000 0.306 72 T C 0.319 175.037 174.700 0.029 0.000 1.045 72 T CA -0.220 61.893 62.100 0.022 0.000 1.134 72 T CB 0.198 69.067 68.868 0.001 0.000 0.961 72 T HN 0.558 nan 8.240 nan 0.000 0.545 73 K N 3.765 124.190 120.400 0.042 0.000 2.436 73 K HA 0.150 4.471 4.320 0.002 0.000 0.275 73 K C -2.113 174.532 176.600 0.074 0.000 0.999 73 K CA -1.197 55.123 56.287 0.056 0.000 0.980 73 K CB 0.158 32.688 32.500 0.049 0.000 0.919 73 K HN 0.395 nan 8.250 nan 0.000 0.484 74 P HA 0.052 nan 4.420 nan 0.000 0.280 74 P C -1.094 176.278 177.300 0.119 0.000 1.244 74 P CA -0.264 62.900 63.100 0.106 0.000 0.784 74 P CB 0.677 32.443 31.700 0.109 0.000 0.913 75 Q N 1.298 121.150 119.800 0.086 0.000 3.254 75 Q HA 0.455 4.796 4.340 0.002 0.000 0.315 75 Q C -0.004 176.050 176.000 0.091 0.000 1.405 75 Q CA -0.218 55.636 55.803 0.086 0.000 0.966 75 Q CB -0.009 28.781 28.738 0.086 0.000 1.706 75 Q HN 0.467 nan 8.270 nan 0.000 0.525 76 A N 0.995 123.879 122.820 0.107 0.000 2.380 76 A HA 0.598 4.919 4.320 0.002 0.000 0.315 76 A C -0.504 177.139 177.584 0.099 0.000 1.101 76 A CA -0.775 51.306 52.037 0.074 0.000 0.771 76 A CB 1.031 20.039 19.000 0.013 0.000 1.287 76 A HN 0.502 nan 8.150 nan 0.000 0.436 77 L N 1.648 122.898 121.223 0.046 0.000 2.453 77 L HA 0.125 4.466 4.340 0.002 0.000 0.272 77 L C -0.724 176.173 176.870 0.046 0.000 1.182 77 L CA 0.129 54.990 54.840 0.037 0.000 0.858 77 L CB 0.030 42.102 42.059 0.022 0.000 1.120 77 L HN 0.661 nan 8.230 nan 0.000 0.474 78 Y N 2.635 122.813 120.300 -0.202 0.000 2.376 78 Y HA 0.309 4.862 4.550 0.004 0.000 0.325 78 Y C 0.529 176.464 175.900 0.057 0.000 1.199 78 Y CA -0.832 57.210 58.100 -0.097 0.000 1.206 78 Y CB 1.188 39.519 38.460 -0.215 0.000 1.229 78 Y HN 0.250 nan 8.280 nan 0.000 0.480 79 I N 2.926 123.607 120.570 0.185 0.000 2.308 79 I HA 0.087 4.258 4.170 0.002 0.000 0.293 79 I C 1.277 177.543 176.117 0.250 0.000 1.078 79 I CA 0.193 61.585 61.300 0.154 0.000 1.292 79 I CB 0.269 38.298 38.000 0.050 0.000 1.423 79 I HN 0.931 nan 8.210 nan 0.000 0.493 80 G N 4.828 113.802 108.800 0.291 0.000 2.464 80 G HA2 0.305 4.266 3.960 0.002 0.000 0.217 80 G HA3 0.305 4.266 3.960 0.002 0.000 0.217 80 G C 0.707 175.692 174.900 0.141 0.000 1.138 80 G CA 0.704 45.969 45.100 0.274 0.000 0.793 80 G HN 0.825 nan 8.290 nan 0.000 0.539 81 G N -1.300 107.535 108.800 0.058 0.000 2.313 81 G HA2 0.388 4.349 3.960 0.002 0.000 0.296 81 G HA3 0.388 4.349 3.960 0.002 0.000 0.296 81 G C -2.610 172.218 174.900 -0.120 0.000 1.356 81 G CA 0.083 45.148 45.100 -0.060 0.000 0.833 81 G HN -0.149 nan 8.290 nan 0.000 0.552 82 P HA 0.185 nan 4.420 nan 0.000 0.240 82 P C 0.514 177.729 177.300 -0.141 0.000 1.190 82 P CA 0.297 63.303 63.100 -0.155 0.000 0.781 82 P CB 0.459 32.065 31.700 -0.158 0.000 0.931 83 L N 0.831 121.914 121.223 -0.234 0.000 2.307 83 L HA 0.327 4.668 4.340 0.002 0.000 0.282 83 L C 0.594 177.323 176.870 -0.235 0.000 1.051 83 L CA -0.554 54.116 54.840 -0.283 0.000 0.804 83 L CB 0.140 41.901 42.059 -0.496 0.000 1.197 83 L HN -0.092 nan 8.230 nan 0.000 0.431 84 N N 2.713 121.369 118.700 -0.073 0.000 2.696 84 N HA -0.202 4.539 4.740 0.002 0.000 0.256 84 N C 0.537 176.075 175.510 0.046 0.000 1.031 84 N CA 0.569 53.638 53.050 0.032 0.000 0.730 84 N CB -0.460 38.119 38.487 0.153 0.000 0.894 84 N HN 0.755 nan 8.380 nan 0.000 0.544 85 Q N -0.365 119.444 119.800 0.016 0.000 2.488 85 Q HA -0.048 4.293 4.340 0.002 0.000 0.211 85 Q C 1.041 177.065 176.000 0.040 0.000 0.967 85 Q CA 0.742 56.562 55.803 0.027 0.000 0.926 85 Q CB 0.177 28.918 28.738 0.005 0.000 0.992 85 Q HN 0.400 nan 8.270 nan 0.000 0.506 86 Q N -0.397 119.426 119.800 0.040 0.000 2.360 86 Q HA 0.156 4.497 4.340 0.002 0.000 0.202 86 Q C 0.004 176.032 176.000 0.046 0.000 0.915 86 Q CA 0.193 56.018 55.803 0.038 0.000 0.943 86 Q CB 0.953 29.708 28.738 0.029 0.000 1.064 86 Q HN 0.046 nan 8.270 nan 0.000 0.511 87 S N 0.131 115.870 115.700 0.066 0.000 2.475 87 S HA 0.556 5.027 4.470 0.002 0.000 0.298 87 S C -0.224 174.423 174.600 0.079 0.000 1.119 87 S CA -0.579 57.662 58.200 0.068 0.000 1.085 87 S CB 2.201 65.453 63.200 0.087 0.000 1.028 87 S HN -0.098 nan 8.310 nan 0.000 0.489 88 V N 3.310 123.254 119.914 0.049 0.000 2.495 88 V HA 0.515 4.636 4.120 0.002 0.000 0.298 88 V C -0.385 175.722 176.094 0.022 0.000 1.031 88 V CA -0.665 61.663 62.300 0.047 0.000 0.871 88 V CB 1.833 33.662 31.823 0.010 0.000 0.988 88 V HN 0.664 nan 8.190 nan 0.000 0.432 89 V N 2.965 122.922 119.914 0.073 0.000 2.513 89 V HA 0.771 4.892 4.120 0.002 0.000 0.299 89 V C 0.632 176.770 176.094 0.073 0.000 1.035 89 V CA -0.336 61.995 62.300 0.051 0.000 0.889 89 V CB 1.979 33.853 31.823 0.085 0.000 0.988 89 V HN 0.984 nan 8.190 nan 0.000 0.440 90 G N 2.939 111.710 108.800 -0.048 0.000 2.368 90 G HA2 0.591 4.552 3.960 0.002 0.000 0.320 90 G HA3 0.591 4.552 3.960 0.002 0.000 0.320 90 G C -1.090 173.812 174.900 0.004 0.000 1.158 90 G CA -0.360 44.694 45.100 -0.076 0.000 0.912 90 G HN 0.537 nan 8.290 nan 0.000 0.456 91 V N 1.915 121.901 119.914 0.120 0.000 2.417 91 V HA 0.797 4.918 4.120 0.002 0.000 0.291 91 V C 0.774 176.900 176.094 0.054 0.000 1.024 91 V CA -0.335 62.017 62.300 0.086 0.000 0.861 91 V CB 1.319 33.218 31.823 0.128 0.000 0.985 91 V HN 0.932 nan 8.190 nan 0.000 0.436 92 G N 2.879 111.688 108.800 0.015 0.000 2.568 92 G HA2 0.671 4.632 3.960 0.002 0.000 0.313 92 G HA3 0.671 4.632 3.960 0.002 0.000 0.313 92 G C -1.286 173.624 174.900 0.017 0.000 1.227 92 G CA -0.664 44.446 45.100 0.016 0.000 0.979 92 G HN 0.522 nan 8.290 nan 0.000 0.486 93 V N 1.237 121.164 119.914 0.021 0.000 2.357 93 V HA 0.394 4.515 4.120 0.002 0.000 0.284 93 V C 0.698 176.805 176.094 0.021 0.000 1.018 93 V CA -0.728 61.582 62.300 0.018 0.000 0.841 93 V CB 1.041 32.875 31.823 0.018 0.000 0.991 93 V HN 1.032 nan 8.190 nan 0.000 0.437 94 T N 2.961 117.525 114.554 0.017 0.000 2.930 94 T HA 0.569 4.920 4.350 0.002 0.000 0.306 94 T C 0.393 175.104 174.700 0.019 0.000 1.045 94 T CA 0.033 62.144 62.100 0.019 0.000 1.134 94 T CB 1.120 69.997 68.868 0.014 0.000 0.961 94 T HN 1.004 nan 8.240 nan 0.000 0.545 95 A N 3.210 126.044 122.820 0.023 0.000 2.296 95 A HA 0.388 4.709 4.320 0.002 0.000 0.264 95 A C 0.748 178.342 177.584 0.016 0.000 1.097 95 A CA -0.796 51.254 52.037 0.021 0.000 0.811 95 A CB 0.034 19.048 19.000 0.024 0.000 1.072 95 A HN 0.865 nan 8.150 nan 0.000 0.495 96 Q N -0.416 119.393 119.800 0.015 0.000 2.304 96 Q HA 0.295 4.636 4.340 0.002 0.000 0.301 96 Q C 1.180 177.187 176.000 0.012 0.000 1.063 96 Q CA 1.590 57.400 55.803 0.012 0.000 0.947 96 Q CB 0.413 29.157 28.738 0.011 0.000 1.201 96 Q HN 1.722 nan 8.270 nan 0.000 0.389 97 G N 1.104 109.910 108.800 0.010 0.000 2.234 97 G HA2 -0.254 3.707 3.960 0.002 0.000 0.235 97 G HA3 -0.254 3.707 3.960 0.002 0.000 0.235 97 G C 0.043 174.948 174.900 0.009 0.000 0.997 97 G CA 0.034 45.140 45.100 0.009 0.000 0.623 97 G HN 0.468 nan 8.290 nan 0.000 0.514 98 V N 1.763 121.683 119.914 0.011 0.000 2.465 98 V HA 0.566 4.687 4.120 0.002 0.000 0.279 98 V C -0.257 175.842 176.094 0.009 0.000 1.045 98 V CA -0.144 62.163 62.300 0.012 0.000 0.938 98 V CB 1.762 33.595 31.823 0.016 0.000 0.986 98 V HN 0.354 nan 8.190 nan 0.000 0.467 99 D N 3.667 124.072 120.400 0.008 0.000 2.440 99 D HA 0.512 5.153 4.640 0.002 0.000 0.239 99 D C 0.705 177.008 176.300 0.005 0.000 1.084 99 D CA -0.220 53.783 54.000 0.005 0.000 0.843 99 D CB 2.001 42.803 40.800 0.003 0.000 1.097 99 D HN 0.507 nan 8.370 nan 0.000 0.531 100 A N 3.562 126.385 122.820 0.004 0.000 2.070 100 A HA 0.027 4.348 4.320 0.002 0.000 0.220 100 A C 2.009 179.594 177.584 0.001 0.000 1.159 100 A CA 1.565 53.605 52.037 0.004 0.000 0.656 100 A CB -0.384 18.616 19.000 0.001 0.000 0.800 100 A HN 0.633 nan 8.150 nan 0.000 0.453 101 A N -0.352 122.468 122.820 -0.001 0.000 2.070 101 A HA -0.096 4.225 4.320 0.002 0.000 0.220 101 A C 2.024 179.608 177.584 -0.000 0.000 1.159 101 A CA 1.237 53.272 52.037 -0.002 0.000 0.656 101 A CB -0.270 18.728 19.000 -0.003 0.000 0.800 101 A HN 0.529 nan 8.150 nan 0.000 0.453 102 R N -1.027 119.474 120.500 0.002 0.000 2.468 102 R HA 0.263 4.604 4.340 0.002 0.000 0.280 102 R C -1.010 175.294 176.300 0.007 0.000 0.963 102 R CA 0.009 56.111 56.100 0.003 0.000 1.083 102 R CB 0.829 31.132 30.300 0.004 0.000 1.200 102 R HN 0.238 nan 8.270 nan 0.000 0.541 103 V N 1.390 121.309 119.914 0.008 0.000 2.349 103 V HA 0.088 4.209 4.120 0.002 0.000 0.284 103 V C 0.116 176.217 176.094 0.012 0.000 1.014 103 V CA -0.561 61.747 62.300 0.014 0.000 0.826 103 V CB 1.675 33.510 31.823 0.019 0.000 1.009 103 V HN 0.038 nan 8.190 nan 0.000 0.431 104 D N 2.608 123.016 120.400 0.012 0.000 2.149 104 D HA -0.138 4.503 4.640 0.002 0.000 0.198 104 D C 1.516 177.823 176.300 0.012 0.000 0.990 104 D CA 1.713 55.719 54.000 0.009 0.000 0.839 104 D CB 0.094 40.899 40.800 0.009 0.000 0.948 104 D HN 0.663 nan 8.370 nan 0.000 0.460 105 N N -0.600 118.116 118.700 0.026 0.000 2.449 105 N HA 0.105 4.846 4.740 0.002 0.000 0.191 105 N C -0.266 175.260 175.510 0.026 0.000 1.161 105 N CA -0.033 53.039 53.050 0.036 0.000 0.863 105 N CB 0.463 38.992 38.487 0.071 0.000 0.980 105 N HN 0.085 nan 8.380 nan 0.000 0.458 106 L N 0.096 121.328 121.223 0.016 0.000 2.346 106 L HA 0.441 4.782 4.340 0.002 0.000 0.276 106 L C -0.441 176.425 176.870 -0.006 0.000 1.006 106 L CA -0.642 54.202 54.840 0.006 0.000 0.817 106 L CB 2.147 44.214 42.059 0.014 0.000 1.272 106 L HN -0.133 nan 8.230 nan 0.000 0.421 107 T N 2.276 116.820 114.554 -0.016 0.000 2.791 107 T HA 0.285 4.636 4.350 0.002 0.000 0.288 107 T C -0.113 174.575 174.700 -0.019 0.000 0.999 107 T CA -0.511 61.576 62.100 -0.021 0.000 0.952 107 T CB 1.217 70.066 68.868 -0.032 0.000 0.938 107 T HN 0.457 nan 8.240 nan 0.000 0.444 108 R N 4.033 124.524 120.500 -0.015 0.000 2.522 108 R HA 0.215 4.556 4.340 0.002 0.000 0.284 108 R C 0.297 176.586 176.300 -0.018 0.000 1.032 108 R CA -0.025 56.066 56.100 -0.014 0.000 1.049 108 R CB 0.211 30.505 30.300 -0.011 0.000 0.956 108 R HN 0.667 nan 8.270 nan 0.000 0.422 109 L N 3.127 124.337 121.223 -0.022 0.000 2.327 109 L HA 0.388 4.729 4.340 0.002 0.000 0.192 109 L C 0.495 177.349 176.870 -0.027 0.000 1.158 109 L CA 0.531 55.355 54.840 -0.026 0.000 0.813 109 L CB -0.105 41.933 42.059 -0.035 0.000 1.021 109 L HN 0.749 nan 8.230 nan 0.000 0.481 110 A N -1.111 121.693 122.820 -0.027 0.000 2.589 110 A HA 0.506 4.827 4.320 0.002 0.000 0.296 110 A C -0.522 177.050 177.584 -0.020 0.000 1.062 110 A CA -0.605 51.416 52.037 -0.026 0.000 0.686 110 A CB 1.311 20.290 19.000 -0.036 0.000 1.282 110 A HN 0.336 nan 8.150 nan 0.000 0.404 111 N N 0.261 118.951 118.700 -0.017 0.000 1.241 111 N HA -0.233 4.508 4.740 0.002 0.000 0.135 111 N C 0.744 176.250 175.510 -0.007 0.000 0.723 111 N CA 1.979 55.023 53.050 -0.011 0.000 0.950 111 N CB -0.590 37.890 38.487 -0.012 0.000 1.215 111 N HN 0.802 nan 8.380 nan 0.000 0.520 112 R N 0.847 121.344 120.500 -0.005 0.000 2.317 112 R HA 0.313 4.654 4.340 0.002 0.000 0.208 112 R C -0.025 176.275 176.300 -0.001 0.000 0.914 112 R CA -0.026 56.074 56.100 -0.000 0.000 1.060 112 R CB -0.006 30.296 30.300 0.004 0.000 1.015 112 R HN 0.326 nan 8.270 nan 0.000 0.498 113 L N 1.933 123.152 121.223 -0.007 0.000 2.331 113 L HA 0.250 4.591 4.340 0.002 0.000 0.278 113 L C 0.286 177.149 176.870 -0.012 0.000 1.106 113 L CA -0.445 54.390 54.840 -0.009 0.000 0.824 113 L CB 1.075 43.123 42.059 -0.018 0.000 1.142 113 L HN -0.144 nan 8.230 nan 0.000 0.443 117 N N 4.046 122.708 118.700 -0.063 0.000 2.416 117 N HA 0.226 4.967 4.740 0.002 0.000 0.265 117 N C 0.770 176.267 175.510 -0.021 0.000 1.195 117 N CA 0.012 53.039 53.050 -0.039 0.000 0.943 117 N CB 1.214 39.709 38.487 0.013 0.000 1.115 117 N HN 0.765 nan 8.380 nan 0.000 0.481 118 L N 2.514 123.673 121.223 -0.106 0.000 2.610 118 L HA 0.066 4.407 4.340 0.002 0.000 0.232 118 L C 2.010 179.064 176.870 0.306 0.000 1.149 118 L CA 0.317 55.094 54.840 -0.104 0.000 0.872 118 L CB -0.075 41.798 42.059 -0.310 0.000 0.992 118 L HN 0.564 nan 8.230 nan 0.000 0.447 119 G N -0.055 108.860 108.800 0.191 0.000 2.813 119 G HA2 0.156 4.117 3.960 0.002 0.000 0.209 119 G HA3 0.156 4.117 3.960 0.002 0.000 0.209 119 G C 0.883 175.902 174.900 0.198 0.000 1.150 119 G CA 0.376 45.583 45.100 0.179 0.000 0.785 119 G HN 0.371 nan 8.290 nan 0.000 0.535 120 A N 0.307 123.298 122.820 0.285 0.000 2.386 120 A HA 0.371 4.692 4.320 0.002 0.000 0.246 120 A C 0.091 177.759 177.584 0.139 0.000 1.089 120 A CA -0.238 51.937 52.037 0.231 0.000 0.790 120 A CB 0.246 19.419 19.000 0.288 0.000 1.042 120 A HN 0.161 nan 8.150 nan 0.000 0.497 121 D N 0.723 121.127 120.400 0.008 0.000 2.339 121 D HA 0.239 4.879 4.640 0.002 0.000 0.256 121 D C -1.639 174.495 176.300 -0.278 0.000 1.214 121 D CA -1.781 52.137 54.000 -0.138 0.000 0.877 121 D CB 1.007 41.757 40.800 -0.084 0.000 1.111 121 D HN 0.073 nan 8.370 nan 0.000 0.478 122 P HA -0.133 nan 4.420 nan 0.000 0.218 122 P C 0.759 177.874 177.300 -0.309 0.000 1.146 122 P CA 1.095 63.686 63.100 -0.847 0.000 0.813 122 P CB 0.283 31.343 31.700 -1.067 0.000 0.778 123 E N -0.493 119.576 120.200 -0.219 0.000 2.204 123 E HA -0.182 4.169 4.350 0.002 0.000 0.194 123 E C 2.030 178.596 176.600 -0.056 0.000 0.989 123 E CA 0.537 56.871 56.400 -0.109 0.000 0.824 123 E CB -0.253 29.391 29.700 -0.093 0.000 0.756 123 E HN 0.434 nan 8.360 nan 0.000 0.477 124 E N 0.831 121.003 120.200 -0.048 0.000 2.047 124 E HA -0.185 4.166 4.350 0.002 0.000 0.191 124 E C 1.957 178.576 176.600 0.032 0.000 0.987 124 E CA 0.851 57.250 56.400 -0.001 0.000 0.799 124 E CB 0.190 29.899 29.700 0.014 0.000 0.752 124 E HN 0.144 nan 8.360 nan 0.000 0.449 125 I N 1.231 121.839 120.570 0.064 0.000 2.500 125 I HA -0.146 4.025 4.170 0.002 0.000 0.252 125 I C 2.422 178.607 176.117 0.113 0.000 1.142 125 I CA 0.820 62.203 61.300 0.138 0.000 1.451 125 I CB -1.030 37.164 38.000 0.323 0.000 1.093 125 I HN 0.070 nan 8.210 nan 0.000 0.430 126 K N 2.516 122.962 120.400 0.076 0.000 2.034 126 K HA -0.165 4.156 4.320 0.002 0.000 0.214 126 K C -0.707 175.924 176.600 0.052 0.000 1.051 126 K CA 2.062 58.388 56.287 0.065 0.000 0.931 126 K CB -1.416 31.099 32.500 0.024 0.000 0.715 126 K HN 0.177 nan 8.250 nan 0.000 0.446 127 P HA -0.096 nan 4.420 nan 0.000 0.226 127 P C 0.695 178.015 177.300 0.034 0.000 1.153 127 P CA 1.153 64.270 63.100 0.029 0.000 0.777 127 P CB 0.047 31.758 31.700 0.019 0.000 0.794 128 L N -0.870 120.379 121.223 0.044 0.000 2.567 128 L HA 0.130 4.471 4.340 0.002 0.000 0.225 128 L C 1.018 177.915 176.870 0.045 0.000 1.119 128 L CA -0.049 54.816 54.840 0.042 0.000 0.871 128 L CB 0.069 42.156 42.059 0.047 0.000 1.036 128 L HN -0.158 nan 8.230 nan 0.000 0.459 129 V N -4.312 115.634 119.914 0.054 0.000 2.823 129 V HA 0.456 4.577 4.120 0.002 0.000 0.312 129 V C 0.803 176.923 176.094 0.044 0.000 1.072 129 V CA -0.206 62.124 62.300 0.050 0.000 0.937 129 V CB 1.762 33.623 31.823 0.064 0.000 1.013 129 V HN 0.123 nan 8.190 nan 0.000 0.430 130 S N 1.549 117.270 115.700 0.035 0.000 2.503 130 S HA 0.608 5.079 4.470 0.002 0.000 0.217 130 S C 0.795 175.415 174.600 0.033 0.000 0.999 130 S CA 0.379 58.598 58.200 0.032 0.000 0.914 130 S CB 0.100 63.315 63.200 0.025 0.000 0.782 130 S HN 1.877 nan 8.310 nan 0.000 0.520 134 L N 4.035 124.962 121.223 -0.494 0.000 2.317 134 L HA 0.624 4.965 4.340 0.002 0.000 0.281 134 L C -1.010 175.532 176.870 -0.547 0.000 1.024 134 L CA -0.680 53.956 54.840 -0.339 0.000 0.810 134 L CB 1.406 43.368 42.059 -0.161 0.000 1.240 134 L HN 0.471 nan 8.230 nan 0.000 0.427 135 F N 1.483 121.451 119.950 0.031 0.000 2.493 135 F HA 0.608 5.135 4.527 0.000 0.000 0.329 135 F C 0.317 176.158 175.800 0.069 0.000 1.126 135 F CA -0.725 57.325 58.000 0.083 0.000 0.937 135 F CB 1.840 40.887 39.000 0.078 0.000 1.146 135 F HN 0.401 nan 8.300 nan 0.000 0.442 136 A N 3.022 125.970 122.820 0.214 0.000 2.260 136 A HA 0.754 5.075 4.320 0.002 0.000 0.308 136 A C 0.441 178.118 177.584 0.154 0.000 1.254 136 A CA 0.140 52.263 52.037 0.144 0.000 0.874 136 A CB -0.125 18.926 19.000 0.084 0.000 1.153 136 A HN 1.501 nan 8.150 nan 0.000 0.527 137 G N 2.044 110.935 108.800 0.152 0.000 2.781 137 G HA2 0.319 4.280 3.960 0.002 0.000 0.683 137 G HA3 0.319 4.280 3.960 0.002 0.000 0.683 137 G C -0.570 174.451 174.900 0.202 0.000 1.390 137 G CA 0.223 45.394 45.100 0.120 0.000 0.850 137 G HN 2.687 nan 8.290 nan 0.000 0.557 138 H N -2.066 117.061 119.070 0.095 0.000 2.960 138 H HA 0.923 5.480 4.556 0.002 0.000 0.323 138 H C -0.063 175.328 175.328 0.106 0.000 1.326 138 H CA -0.242 55.877 56.048 0.118 0.000 1.124 138 H CB 1.024 30.883 29.762 0.161 0.000 1.853 138 H HN 1.835 nan 8.280 nan 0.000 0.536 139 A N 0.370 123.336 122.820 0.244 0.000 2.340 139 A HA 0.585 4.906 4.320 0.002 0.000 0.331 139 A C -0.724 176.934 177.584 0.123 0.000 1.140 139 A CA -0.603 51.480 52.037 0.078 0.000 0.801 139 A CB 1.210 20.286 19.000 0.126 0.000 1.234 139 A HN 0.777 nan 8.150 nan 0.000 0.469 140 E N 1.745 121.802 120.200 -0.238 0.000 2.293 140 E HA 0.437 4.788 4.350 0.002 0.000 0.270 140 E C -1.711 174.577 176.600 -0.521 0.000 0.879 140 E CA -0.526 55.731 56.400 -0.239 0.000 0.756 140 E CB 1.332 30.953 29.700 -0.131 0.000 1.208 140 E HN 0.726 nan 8.360 nan 0.000 0.428 141 W N 2.746 123.898 121.300 -0.246 0.000 2.532 141 W HA 0.533 5.195 4.660 0.004 0.000 0.321 141 W C 0.126 176.512 176.519 -0.222 0.000 1.037 141 W CA -0.898 56.335 57.345 -0.186 0.000 1.220 141 W CB 1.769 31.134 29.460 -0.158 0.000 1.361 141 W HN 0.635 nan 8.180 nan 0.000 0.468 142 A N 5.105 127.914 122.820 -0.019 0.000 2.448 142 A HA 0.310 4.631 4.320 0.002 0.000 0.239 142 A C -2.169 175.401 177.584 -0.025 0.000 1.080 142 A CA -0.806 51.187 52.037 -0.074 0.000 0.779 142 A CB -0.656 18.302 19.000 -0.070 0.000 1.026 142 A HN 0.280 nan 8.150 nan 0.000 0.499 143 P HA 0.185 nan 4.420 nan 0.000 0.261 143 P C 1.056 178.349 177.300 -0.012 0.000 1.173 143 P CA 2.000 65.070 63.100 -0.049 0.000 0.760 143 P CB 0.379 32.037 31.700 -0.070 0.000 0.783 144 G N 2.714 111.516 108.800 0.004 0.000 2.245 144 G HA2 -0.355 3.606 3.960 0.002 0.000 0.264 144 G HA3 -0.355 3.606 3.960 0.002 0.000 0.264 144 G C 1.165 176.087 174.900 0.038 0.000 0.985 144 G CA 0.692 45.799 45.100 0.012 0.000 0.625 144 G HN 0.536 nan 8.290 nan 0.000 0.536 145 Q N -0.092 119.754 119.800 0.077 0.000 2.137 145 Q HA 0.273 4.614 4.340 0.002 0.000 0.198 145 Q C 2.445 178.565 176.000 0.201 0.000 0.960 145 Q CA 1.862 57.751 55.803 0.143 0.000 0.847 145 Q CB -0.327 28.514 28.738 0.171 0.000 0.915 145 Q HN 0.745 nan 8.270 nan 0.000 0.448 146 L N 0.298 121.586 121.223 0.109 0.000 2.046 146 L HA -0.030 4.311 4.340 0.002 0.000 0.208 146 L C 2.057 178.868 176.870 -0.098 0.000 1.077 146 L CA 2.299 57.013 54.840 -0.210 0.000 0.747 146 L CB -1.217 40.462 42.059 -0.634 0.000 0.896 146 L HN 0.232 nan 8.230 nan 0.000 0.432 147 A N -0.954 121.828 122.820 -0.062 0.000 1.883 147 A HA -0.315 4.006 4.320 0.002 0.000 0.217 147 A C 2.284 179.869 177.584 0.003 0.000 1.186 147 A CA 1.939 53.948 52.037 -0.047 0.000 0.624 147 A CB -0.813 18.167 19.000 -0.034 0.000 0.822 147 A HN 0.599 nan 8.150 nan 0.000 0.444 148 Q N 0.062 119.884 119.800 0.037 0.000 2.061 148 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 148 Q C 1.841 177.894 176.000 0.087 0.000 0.984 148 Q CA 2.381 58.217 55.803 0.054 0.000 0.846 148 Q CB -0.383 28.391 28.738 0.060 0.000 0.902 148 Q HN 0.769 nan 8.270 nan 0.000 0.421 149 E N -0.430 119.860 120.200 0.151 0.000 2.106 149 E HA -0.141 4.210 4.350 0.002 0.000 0.192 149 E C 2.046 178.776 176.600 0.218 0.000 0.984 149 E CA 1.179 57.712 56.400 0.221 0.000 0.806 149 E CB -0.150 29.824 29.700 0.457 0.000 0.750 149 E HN 0.437 nan 8.360 nan 0.000 0.458 150 I N 1.312 122.001 120.570 0.198 0.000 2.179 150 I HA -0.271 3.900 4.170 0.002 0.000 0.242 150 I C 2.158 178.329 176.117 0.089 0.000 1.088 150 I CA 1.302 62.686 61.300 0.140 0.000 1.357 150 I CB -0.212 37.782 38.000 -0.009 0.000 1.051 150 I HN 0.075 nan 8.210 nan 0.000 0.409 151 E N 0.458 120.687 120.200 0.049 0.000 2.160 151 E HA -0.265 4.086 4.350 0.002 0.000 0.195 151 E C 1.635 178.278 176.600 0.072 0.000 0.991 151 E CA 1.291 57.718 56.400 0.045 0.000 0.810 151 E CB -0.227 29.487 29.700 0.023 0.000 0.742 151 E HN 0.371 nan 8.360 nan 0.000 0.466 152 N N -0.589 118.154 118.700 0.071 0.000 2.515 152 N HA -0.057 4.684 4.740 0.002 0.000 0.185 152 N C 0.777 176.325 175.510 0.063 0.000 1.109 152 N CA 1.012 54.095 53.050 0.054 0.000 0.903 152 N CB 0.451 38.959 38.487 0.034 0.000 0.969 152 N HN 0.212 nan 8.380 nan 0.000 0.450 153 G N -0.339 108.534 108.800 0.122 0.000 2.141 153 G HA2 -0.239 3.722 3.960 0.002 0.000 0.231 153 G HA3 -0.239 3.722 3.960 0.002 0.000 0.231 153 G C 0.543 175.537 174.900 0.155 0.000 0.984 153 G CA 0.397 45.610 45.100 0.188 0.000 0.660 153 G HN 0.375 nan 8.290 nan 0.000 0.525 154 D N -0.667 119.742 120.400 0.016 0.000 2.183 154 D HA 0.090 4.731 4.640 0.002 0.000 0.203 154 D C 0.853 176.932 176.300 -0.368 0.000 0.969 154 D CA 1.061 54.867 54.000 -0.323 0.000 0.842 154 D CB 0.073 40.500 40.800 -0.622 0.000 0.957 154 D HN 0.698 nan 8.370 nan 0.000 0.484 155 W N -0.809 120.694 121.300 0.338 0.000 3.032 155 W HA 0.458 5.119 4.660 0.002 0.000 0.335 155 W C -0.962 175.604 176.519 0.079 0.000 1.154 155 W CA -1.192 56.308 57.345 0.258 0.000 1.204 155 W CB 1.022 30.509 29.460 0.044 0.000 1.416 155 W HN -0.349 nan 8.180 nan 0.000 0.521 156 F N 2.600 122.442 119.950 -0.179 0.000 2.444 156 F HA 0.683 5.210 4.527 -0.001 0.000 0.342 156 F C -0.537 175.134 175.800 -0.216 0.000 1.121 156 F CA -1.025 56.658 58.000 -0.529 0.000 0.997 156 F CB 0.887 39.075 39.000 -1.353 0.000 1.130 156 F HN 0.020 nan 8.300 nan 0.000 0.454 157 V N 6.229 125.726 119.914 -0.694 0.000 2.432 157 V HA 0.736 4.857 4.120 0.002 0.000 0.271 157 V C 0.070 175.848 176.094 -0.527 0.000 1.046 157 V CA -0.169 61.832 62.300 -0.498 0.000 0.945 157 V CB 0.439 31.980 31.823 -0.470 0.000 0.992 157 V HN 0.937 nan 8.190 nan 0.000 0.471 158 A N 7.337 130.026 122.820 -0.218 0.000 2.539 158 A HA 0.943 5.264 4.320 0.002 0.000 0.296 158 A C -2.984 174.558 177.584 -0.071 0.000 1.073 158 A CA -1.791 50.200 52.037 -0.077 0.000 0.700 158 A CB 1.978 21.049 19.000 0.117 0.000 1.296 158 A HN 0.587 nan 8.150 nan 0.000 0.405 159 P HA 0.362 nan 4.420 nan 0.000 0.268 159 P C -0.078 177.205 177.300 -0.028 0.000 1.204 159 P CA 0.303 63.375 63.100 -0.046 0.000 0.768 159 P CB 0.838 32.519 31.700 -0.033 0.000 0.842 160 A N 4.276 127.075 122.820 -0.035 0.000 2.371 160 A HA 0.506 4.827 4.320 0.002 0.000 0.257 160 A C 0.007 177.585 177.584 -0.011 0.000 1.089 160 A CA -0.416 51.609 52.037 -0.020 0.000 0.794 160 A CB -0.071 18.912 19.000 -0.029 0.000 1.029 160 A HN 0.545 nan 8.150 nan 0.000 0.488 161 L N 2.049 123.273 121.223 0.000 0.000 2.322 161 L HA 0.357 4.698 4.340 0.002 0.000 0.269 161 L C -1.601 175.275 176.870 0.010 0.000 1.012 161 L CA -2.055 52.788 54.840 0.005 0.000 0.815 161 L CB 1.996 44.060 42.059 0.009 0.000 1.295 161 L HN 0.461 nan 8.230 nan 0.000 0.438 162 P HA -0.211 nan 4.420 nan 0.000 0.216 162 P C 1.486 178.799 177.300 0.021 0.000 1.154 162 P CA 1.560 64.668 63.100 0.015 0.000 0.865 162 P CB 0.145 31.853 31.700 0.014 0.000 0.789 163 S N -1.610 114.104 115.700 0.023 0.000 2.474 163 S HA -0.146 4.325 4.470 0.002 0.000 0.235 163 S C 1.521 176.144 174.600 0.039 0.000 0.997 163 S CA 1.174 59.392 58.200 0.031 0.000 0.949 163 S CB -1.050 62.169 63.200 0.033 0.000 0.766 163 S HN 0.117 nan 8.310 nan 0.000 0.517 164 D N 1.489 121.912 120.400 0.038 0.000 2.183 164 D HA 0.020 4.660 4.640 0.002 0.000 0.203 164 D C 1.903 178.238 176.300 0.059 0.000 0.969 164 D CA 0.777 54.809 54.000 0.054 0.000 0.842 164 D CB -0.154 40.674 40.800 0.046 0.000 0.957 164 D HN 0.405 nan 8.370 nan 0.000 0.484 165 V N 0.604 120.544 119.914 0.044 0.000 2.878 165 V HA -0.059 4.062 4.120 0.002 0.000 0.250 165 V C 2.085 178.173 176.094 -0.010 0.000 1.075 165 V CA 1.726 64.057 62.300 0.051 0.000 1.096 165 V CB -0.084 31.774 31.823 0.059 0.000 0.724 165 V HN 0.288 nan 8.190 nan 0.000 0.467 166 T N -1.928 112.626 114.554 0.000 0.000 3.129 166 T HA 0.483 4.834 4.350 0.002 0.000 0.267 166 T C 0.678 175.385 174.700 0.011 0.000 1.018 166 T CA 0.388 62.483 62.100 -0.008 0.000 0.903 166 T CB 0.100 68.973 68.868 0.009 0.000 1.067 166 T HN 0.323 nan 8.240 nan 0.000 0.549 167 A N 3.133 125.970 122.820 0.028 0.000 2.540 167 A HA 0.497 4.818 4.320 0.002 0.000 0.239 167 A C -2.043 175.591 177.584 0.084 0.000 1.061 167 A CA -0.975 51.100 52.037 0.064 0.000 0.758 167 A CB -0.374 18.681 19.000 0.091 0.000 0.991 167 A HN 0.313 nan 8.150 nan 0.000 0.502 168 P HA 0.090 nan 4.420 nan 0.000 0.269 168 P C 1.211 178.589 177.300 0.131 0.000 1.211 168 P CA 0.601 63.759 63.100 0.097 0.000 0.781 168 P CB 0.466 32.213 31.700 0.078 0.000 0.877 169 G N 0.226 109.105 108.800 0.130 0.000 2.679 169 G HA2 -0.150 3.811 3.960 0.002 0.000 0.212 169 G HA3 -0.150 3.811 3.960 0.002 0.000 0.212 169 G C 1.173 176.134 174.900 0.102 0.000 1.137 169 G CA 0.583 45.764 45.100 0.135 0.000 0.787 169 G HN 0.567 nan 8.290 nan 0.000 0.534 170 S N -0.492 115.263 115.700 0.093 0.000 2.603 170 S HA 0.232 4.703 4.470 0.002 0.000 0.220 170 S C 0.708 175.373 174.600 0.108 0.000 0.967 170 S CA -0.289 57.963 58.200 0.087 0.000 0.920 170 S CB 0.193 63.437 63.200 0.074 0.000 0.773 170 S HN -0.025 nan 8.310 nan 0.000 0.529 171 V N 2.699 122.687 119.914 0.123 0.000 2.686 171 V HA 0.290 4.411 4.120 0.002 0.000 0.295 171 V C 0.023 176.207 176.094 0.149 0.000 1.057 171 V CA -0.631 61.752 62.300 0.137 0.000 1.012 171 V CB 1.415 33.317 31.823 0.132 0.000 1.006 171 V HN 0.335 nan 8.190 nan 0.000 0.477 172 D N 3.508 124.000 120.400 0.154 0.000 2.441 172 D HA 0.189 4.830 4.640 0.002 0.000 0.221 172 D C 0.802 177.208 176.300 0.177 0.000 1.156 172 D CA -0.092 54.010 54.000 0.169 0.000 0.896 172 D CB 1.445 42.341 40.800 0.159 0.000 1.028 172 D HN 0.218 nan 8.370 nan 0.000 0.509 173 V N 3.992 124.031 119.914 0.209 0.000 2.343 173 V HA -0.197 3.924 4.120 0.002 0.000 0.247 173 V C 1.958 178.181 176.094 0.215 0.000 1.051 173 V CA 1.437 63.856 62.300 0.199 0.000 1.036 173 V CB -0.673 31.286 31.823 0.227 0.000 0.654 173 V HN 0.667 nan 8.190 nan 0.000 0.451 174 W N 1.320 122.676 121.300 0.094 0.000 2.355 174 W HA -0.109 4.554 4.660 0.005 0.000 0.309 174 W C 2.367 178.915 176.519 0.049 0.000 1.206 174 W CA 2.062 59.465 57.345 0.097 0.000 1.284 174 W CB -0.716 28.812 29.460 0.113 0.000 1.145 174 W HN 0.245 nan 8.180 nan 0.000 0.502 175 G N 0.036 108.983 108.800 0.245 0.000 2.440 175 G HA2 -0.318 3.643 3.960 0.002 0.000 0.218 175 G HA3 -0.318 3.643 3.960 0.002 0.000 0.218 175 G C 1.122 175.901 174.900 -0.201 0.000 1.154 175 G CA 1.476 46.545 45.100 -0.051 0.000 0.767 175 G HN 0.233 nan 8.290 nan 0.000 0.552 176 D N 0.130 120.477 120.400 -0.088 0.000 2.117 176 D HA -0.013 4.628 4.640 0.002 0.000 0.197 176 D C 1.926 178.168 176.300 -0.097 0.000 0.987 176 D CA 0.208 54.165 54.000 -0.072 0.000 0.829 176 D CB -0.418 40.389 40.800 0.011 0.000 0.961 176 D HN 0.173 nan 8.370 nan 0.000 0.460 180 R N 0.794 121.242 120.500 -0.086 0.000 2.275 180 R HA 0.119 4.460 4.340 0.002 0.000 0.199 180 R C 0.192 176.467 176.300 -0.043 0.000 0.989 180 R CA 0.532 56.603 56.100 -0.047 0.000 1.016 180 R CB 0.241 30.524 30.300 -0.028 0.000 0.918 180 R HN 0.027 nan 8.270 nan 0.000 0.473 181 Q N 0.700 120.448 119.800 -0.087 0.000 2.256 181 Q HA 0.307 4.648 4.340 0.002 0.000 0.232 181 Q C -2.009 173.937 176.000 -0.090 0.000 0.965 181 Q CA -2.214 53.533 55.803 -0.093 0.000 0.908 181 Q CB -0.038 28.537 28.738 -0.272 0.000 1.209 181 Q HN -0.073 nan 8.270 nan 0.000 0.489 185 L N 0.566 121.783 121.223 -0.011 0.000 2.079 185 L HA -0.050 4.291 4.340 0.002 0.000 0.210 185 L C -0.624 176.215 176.870 -0.051 0.000 1.081 185 L CA 1.681 56.541 54.840 0.035 0.000 0.752 185 L CB -2.010 39.944 42.059 -0.175 0.000 0.896 185 L HN 0.091 nan 8.230 nan 0.000 0.433 186 P HA -0.152 nan 4.420 nan 0.000 0.221 186 P C 1.861 179.048 177.300 -0.188 0.000 1.145 186 P CA 1.137 64.147 63.100 -0.149 0.000 0.795 186 P CB 0.019 31.650 31.700 -0.114 0.000 0.775 187 L N -2.923 118.108 121.223 -0.320 0.000 2.362 187 L HA -0.112 4.229 4.340 0.002 0.000 0.219 187 L C 1.250 177.767 176.870 -0.588 0.000 1.134 187 L CA 1.172 55.712 54.840 -0.500 0.000 0.807 187 L CB -0.640 40.988 42.059 -0.719 0.000 0.927 187 L HN 0.071 nan 8.230 nan 0.000 0.447 188 Y N -1.349 118.940 120.300 -0.018 0.000 2.467 188 Y HA 0.149 4.699 4.550 0.001 0.000 0.250 188 Y C 1.621 177.577 175.900 0.092 0.000 1.155 188 Y CA -0.801 57.327 58.100 0.047 0.000 1.249 188 Y CB -0.246 38.248 38.460 0.057 0.000 1.146 188 Y HN 0.029 nan 8.280 nan 0.000 0.524 189 S N 0.537 116.250 115.700 0.022 0.000 2.593 189 S HA 0.474 4.945 4.470 0.002 0.000 0.269 189 S C 0.314 174.920 174.600 0.010 0.000 1.334 189 S CA -0.264 57.896 58.200 -0.068 0.000 1.015 189 S CB 1.230 64.271 63.200 -0.264 0.000 0.912 189 S HN 0.267 nan 8.310 nan 0.000 0.541 190 T N -0.628 113.952 114.554 0.043 0.000 2.924 190 T HA 0.722 5.073 4.350 0.002 0.000 0.291 190 T C -0.854 173.731 174.700 -0.192 0.000 1.045 190 T CA -0.754 61.371 62.100 0.041 0.000 1.015 190 T CB 0.647 69.646 68.868 0.217 0.000 1.103 190 T HN 0.526 nan 8.240 nan 0.000 0.496 191 F N 0.856 120.879 119.950 0.122 0.000 2.523 191 F HA 0.582 5.110 4.527 0.001 0.000 0.329 191 F C -2.100 173.752 175.800 0.088 0.000 1.061 191 F CA -2.546 55.511 58.000 0.095 0.000 0.967 191 F CB 1.208 40.247 39.000 0.065 0.000 1.218 191 F HN 0.379 nan 8.300 nan 0.000 0.480 192 P HA 0.141 nan 4.420 nan 0.000 0.264 192 P C -0.984 176.404 177.300 0.147 0.000 1.183 192 P CA -0.001 63.207 63.100 0.180 0.000 0.763 192 P CB 0.474 32.269 31.700 0.157 0.000 0.807 193 V N 0.000 119.977 119.914 0.105 0.000 2.409 193 V HA 0.000 4.121 4.120 0.002 0.000 0.244 193 V CA 0.000 62.347 62.300 0.078 0.000 1.235 193 V CB 0.000 31.869 31.823 0.077 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556