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 6std_1_B DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 9 G C 0.000 174.929 174.900 0.048 0.000 0.946 9 G CA 0.000 45.126 45.100 0.044 0.000 0.502 10 E N 1.208 121.433 120.200 0.042 0.000 2.299 10 E HA 0.602 4.932 4.350 -0.034 0.000 0.265 10 E C 0.574 177.189 176.600 0.024 0.000 0.911 10 E CA -1.117 55.306 56.400 0.037 0.000 0.789 10 E CB 2.646 32.364 29.700 0.031 0.000 1.246 10 E HN 0.660 nan 8.360 nan 0.000 0.427 11 I N -1.359 119.205 120.570 -0.010 0.000 3.004 11 I HA 0.276 4.425 4.170 -0.034 0.000 0.287 11 I C 0.538 176.635 176.117 -0.032 0.000 1.144 11 I CA -0.544 60.722 61.300 -0.058 0.000 1.353 11 I CB 0.586 38.448 38.000 -0.229 0.000 1.417 11 I HN 0.468 nan 8.210 nan 0.000 0.602 12 T N 0.701 115.248 114.554 -0.011 0.000 2.862 12 T HA 0.274 4.604 4.350 -0.034 0.000 0.276 12 T C 0.532 175.257 174.700 0.042 0.000 0.974 12 T CA -0.388 61.734 62.100 0.036 0.000 0.966 12 T CB 1.149 70.053 68.868 0.060 0.000 1.072 12 T HN 0.656 nan 8.240 nan 0.000 0.538 13 F N 0.656 120.587 119.950 -0.032 0.000 2.186 13 F HA 0.023 4.530 4.527 -0.033 0.000 0.299 13 F C 2.733 178.557 175.800 0.040 0.000 1.090 13 F CA 1.715 59.709 58.000 -0.011 0.000 1.307 13 F CB -0.792 38.193 39.000 -0.025 0.000 1.019 13 F HN 0.634 nan 8.300 nan 0.000 0.489 14 S N -0.087 115.556 115.700 -0.095 0.000 2.382 14 S HA -0.198 4.252 4.470 -0.034 0.000 0.228 14 S C 1.862 176.373 174.600 -0.148 0.000 1.027 14 S CA 1.755 59.864 58.200 -0.151 0.000 0.991 14 S CB -0.570 62.624 63.200 -0.009 0.000 0.823 14 S HN 0.458 nan 8.310 nan 0.000 0.469 15 D N -0.113 120.237 120.400 -0.084 0.000 2.084 15 D HA -0.115 4.505 4.640 -0.034 0.000 0.194 15 D C 1.622 177.631 176.300 -0.485 0.000 0.990 15 D CA 1.403 55.325 54.000 -0.130 0.000 0.826 15 D CB -0.696 40.005 40.800 -0.165 0.000 0.971 15 D HN 0.606 nan 8.370 nan 0.000 0.453 16 Y N 1.563 121.492 120.300 -0.617 0.000 2.114 16 Y HA -0.233 4.297 4.550 -0.033 0.000 0.282 16 Y C 2.245 177.790 175.900 -0.591 0.000 1.165 16 Y CA 1.478 59.136 58.100 -0.736 0.000 1.148 16 Y CB -0.492 37.656 38.460 -0.519 0.000 0.972 16 Y HN -0.063 nan 8.280 nan 0.000 0.504 17 L N -0.541 120.313 121.223 -0.615 0.000 2.042 17 L HA -0.201 4.119 4.340 -0.034 0.000 0.210 17 L C 2.731 179.372 176.870 -0.381 0.000 1.076 17 L CA 1.423 55.943 54.840 -0.533 0.000 0.749 17 L CB -1.224 40.553 42.059 -0.471 0.000 0.893 17 L HN 0.441 nan 8.230 nan 0.000 0.432 18 G N -0.261 108.375 108.800 -0.273 0.000 2.408 18 G HA2 -0.163 3.777 3.960 -0.034 0.000 0.217 18 G HA3 -0.163 3.777 3.960 -0.034 0.000 0.217 18 G C 1.639 176.429 174.900 -0.183 0.000 1.150 18 G CA 0.332 45.376 45.100 -0.094 0.000 0.776 18 G HN 0.203 nan 8.290 nan 0.000 0.542 19 L N -0.058 120.856 121.223 -0.514 0.000 2.056 19 L HA -0.050 4.270 4.340 -0.034 0.000 0.207 19 L C 3.031 179.654 176.870 -0.412 0.000 1.078 19 L CA 0.654 55.077 54.840 -0.695 0.000 0.749 19 L CB -0.280 40.988 42.059 -1.318 0.000 0.901 19 L HN 0.125 nan 8.230 nan 0.000 0.433 20 M N -0.827 118.498 119.600 -0.458 0.000 2.132 20 M HA -0.148 4.311 4.480 -0.034 0.000 0.263 20 M C 2.391 178.639 176.300 -0.087 0.000 1.065 20 M CA 1.784 56.929 55.300 -0.259 0.000 1.122 20 M CB -1.432 30.888 32.600 -0.468 0.000 1.365 20 M HN 0.185 nan 8.290 nan 0.000 0.411 21 T N -0.056 114.431 114.554 -0.113 0.000 2.746 21 T HA -0.181 4.149 4.350 -0.034 0.000 0.267 21 T C 2.028 176.791 174.700 0.105 0.000 1.039 21 T CA 1.577 63.674 62.100 -0.006 0.000 1.142 21 T CB -0.567 68.285 68.868 -0.026 0.000 0.866 21 T HN 0.527 nan 8.240 nan 0.000 0.444 22 C N 0.696 120.053 119.300 0.095 0.000 2.436 22 C HA -0.014 4.425 4.460 -0.034 0.000 0.277 22 C C 2.780 177.943 174.990 0.287 0.000 1.241 22 C CA 0.873 60.019 59.018 0.214 0.000 1.721 22 C CB -1.245 26.655 27.740 0.266 0.000 2.043 22 C HN 0.386 nan 8.230 nan 0.000 0.472 23 V N -0.339 119.734 119.914 0.265 0.000 2.515 23 V HA -0.129 3.971 4.120 -0.034 0.000 0.250 23 V C 2.030 178.278 176.094 0.257 0.000 1.058 23 V CA 2.317 64.791 62.300 0.290 0.000 1.064 23 V CB -0.896 31.027 31.823 0.167 0.000 0.675 23 V HN 0.757 nan 8.190 nan 0.000 0.461 24 Y N 0.965 121.309 120.300 0.073 0.000 2.200 24 Y HA -0.151 4.380 4.550 -0.033 0.000 0.290 24 Y C 2.525 178.436 175.900 0.019 0.000 1.137 24 Y CA 2.189 60.303 58.100 0.024 0.000 1.163 24 Y CB -0.050 38.401 38.460 -0.015 0.000 0.988 24 Y HN 0.289 nan 8.280 nan 0.000 0.518 25 E N -0.463 119.865 120.200 0.213 0.000 2.106 25 E HA -0.248 4.082 4.350 -0.034 0.000 0.192 25 E C 1.865 178.449 176.600 -0.027 0.000 0.984 25 E CA 1.319 57.778 56.400 0.098 0.000 0.806 25 E CB -0.958 28.837 29.700 0.159 0.000 0.750 25 E HN 0.754 nan 8.360 nan 0.000 0.458 26 W N 1.938 123.120 121.300 -0.197 0.000 2.332 26 W HA -0.234 4.404 4.660 -0.036 0.000 0.321 26 W C 2.425 178.597 176.519 -0.578 0.000 1.219 26 W CA 2.708 59.803 57.345 -0.416 0.000 1.277 26 W CB -0.597 28.492 29.460 -0.618 0.000 1.161 26 W HN 0.029 nan 8.180 nan 0.000 0.476 27 A N -0.064 122.384 122.820 -0.620 0.000 1.877 27 A HA -0.256 4.043 4.320 -0.034 0.000 0.216 27 A C 1.744 178.957 177.584 -0.618 0.000 1.186 27 A CA 2.347 53.857 52.037 -0.878 0.000 0.620 27 A CB -1.325 17.475 19.000 -0.334 0.000 0.822 27 A HN 0.414 nan 8.150 nan 0.000 0.443 28 D N -0.986 119.094 120.400 -0.533 0.000 2.224 28 D HA -0.033 4.587 4.640 -0.034 0.000 0.205 28 D C 2.133 178.250 176.300 -0.304 0.000 0.965 28 D CA 1.231 54.972 54.000 -0.431 0.000 0.852 28 D CB 0.049 40.504 40.800 -0.573 0.000 0.947 28 D HN 0.337 nan 8.370 nan 0.000 0.494 29 S N -0.769 114.759 115.700 -0.287 0.000 2.383 29 S HA -0.142 4.307 4.470 -0.034 0.000 0.227 29 S C 1.513 175.965 174.600 -0.246 0.000 1.026 29 S CA 0.556 58.618 58.200 -0.230 0.000 0.981 29 S CB -0.297 62.840 63.200 -0.105 0.000 0.818 29 S HN 0.341 nan 8.310 nan 0.000 0.472 30 Y N 2.329 122.350 120.300 -0.465 0.000 2.145 30 Y HA -0.114 4.419 4.550 -0.029 0.000 0.286 30 Y C 2.302 178.035 175.900 -0.279 0.000 1.145 30 Y CA 0.623 58.484 58.100 -0.397 0.000 1.148 30 Y CB -0.867 37.095 38.460 -0.831 0.000 0.981 30 Y HN 0.233 nan 8.280 nan 0.000 0.507 31 D N -1.048 119.305 120.400 -0.079 0.000 2.178 31 D HA -0.107 4.512 4.640 -0.034 0.000 0.202 31 D C 2.030 178.258 176.300 -0.120 0.000 0.974 31 D CA 1.604 55.577 54.000 -0.046 0.000 0.841 31 D CB -0.414 40.361 40.800 -0.042 0.000 0.953 31 D HN 0.389 nan 8.370 nan 0.000 0.478 32 S N -0.306 115.269 115.700 -0.208 0.000 2.575 32 S HA 0.079 4.529 4.470 -0.034 0.000 0.215 32 S C 0.644 175.018 174.600 -0.377 0.000 0.966 32 S CA -0.359 57.701 58.200 -0.233 0.000 0.911 32 S CB -0.049 63.028 63.200 -0.205 0.000 0.780 32 S HN 0.107 nan 8.310 nan 0.000 0.514 33 K N 1.181 121.243 120.400 -0.564 0.000 3.077 33 K HA -0.163 4.137 4.320 -0.034 0.000 0.264 33 K C -0.923 174.812 176.600 -1.442 0.000 1.008 33 K CA 0.858 56.497 56.287 -1.080 0.000 0.740 33 K CB -1.575 30.676 32.500 -0.415 0.000 1.273 33 K HN 0.451 nan 8.250 nan 0.000 0.477 34 D N -0.143 119.582 120.400 -1.125 0.000 2.485 34 D HA 0.135 4.754 4.640 -0.034 0.000 0.221 34 D C 0.576 176.510 176.300 -0.610 0.000 1.112 34 D CA -0.543 53.031 54.000 -0.710 0.000 0.911 34 D CB 0.088 40.671 40.800 -0.361 0.000 1.019 34 D HN 0.230 nan 8.370 nan 0.000 0.516 35 W N 1.749 123.020 121.300 -0.048 0.000 2.467 35 W HA -0.050 4.598 4.660 -0.020 0.000 0.275 35 W C 1.615 178.127 176.519 -0.013 0.000 1.239 35 W CA -0.323 56.994 57.345 -0.046 0.000 1.266 35 W CB 0.278 29.699 29.460 -0.065 0.000 1.112 35 W HN 0.254 nan 8.180 nan 0.000 0.576 36 D N 0.070 120.538 120.400 0.113 0.000 2.219 36 D HA -0.118 4.502 4.640 -0.034 0.000 0.205 36 D C 1.998 178.338 176.300 0.068 0.000 0.970 36 D CA 0.991 55.043 54.000 0.087 0.000 0.851 36 D CB -0.356 40.471 40.800 0.047 0.000 0.943 36 D HN 0.181 nan 8.370 nan 0.000 0.488 37 R N 0.087 120.603 120.500 0.026 0.000 2.073 37 R HA -0.076 4.244 4.340 -0.034 0.000 0.229 37 R C 2.143 178.490 176.300 0.077 0.000 1.120 37 R CA 0.535 56.649 56.100 0.024 0.000 0.967 37 R CB -0.229 30.047 30.300 -0.039 0.000 0.862 37 R HN 0.074 nan 8.270 nan 0.000 0.436 38 L N 1.217 122.512 121.223 0.120 0.000 2.046 38 L HA -0.111 4.209 4.340 -0.034 0.000 0.208 38 L C 2.048 179.051 176.870 0.221 0.000 1.077 38 L CA 1.731 56.694 54.840 0.204 0.000 0.747 38 L CB -0.352 41.907 42.059 0.333 0.000 0.896 38 L HN 0.060 nan 8.230 nan 0.000 0.432 39 R N -0.434 120.183 120.500 0.195 0.000 2.127 39 R HA -0.167 4.153 4.340 -0.034 0.000 0.238 39 R C 2.131 178.516 176.300 0.141 0.000 1.134 39 R CA 1.555 57.755 56.100 0.168 0.000 0.975 39 R CB -0.248 30.132 30.300 0.134 0.000 0.865 39 R HN 0.404 nan 8.270 nan 0.000 0.447 40 K N 0.133 120.607 120.400 0.123 0.000 2.283 40 K HA -0.059 4.240 4.320 -0.034 0.000 0.202 40 K C 1.665 178.339 176.600 0.125 0.000 1.048 40 K CA 1.279 57.629 56.287 0.104 0.000 0.948 40 K CB 0.348 32.897 32.500 0.082 0.000 0.742 40 K HN 0.194 nan 8.250 nan 0.000 0.458 41 V N -1.283 118.730 119.914 0.165 0.000 3.477 41 V HA 0.255 4.355 4.120 -0.034 0.000 0.297 41 V C 0.495 176.746 176.094 0.261 0.000 1.433 41 V CA -0.634 61.788 62.300 0.203 0.000 1.052 41 V CB -0.579 31.375 31.823 0.218 0.000 0.895 41 V HN 0.132 nan 8.190 nan 0.000 0.438 42 I N -0.328 120.394 120.570 0.254 0.000 2.566 42 I HA 0.909 5.058 4.170 -0.034 0.000 0.303 42 I C 0.590 176.801 176.117 0.158 0.000 0.983 42 I CA -0.564 60.900 61.300 0.274 0.000 1.235 42 I CB 1.473 39.671 38.000 0.330 0.000 1.386 42 I HN 0.071 nan 8.210 nan 0.000 0.494 43 A N 5.229 128.106 122.820 0.095 0.000 2.327 43 A HA 0.433 4.733 4.320 -0.034 0.000 0.255 43 A C -1.610 175.983 177.584 0.014 0.000 1.099 43 A CA -1.116 50.939 52.037 0.030 0.000 0.801 43 A CB -0.616 18.368 19.000 -0.026 0.000 1.062 43 A HN 0.757 nan 8.150 nan 0.000 0.496 44 P HA -0.024 nan 4.420 nan 0.000 0.218 44 P C 0.413 177.702 177.300 -0.018 0.000 1.148 44 P CA 1.977 65.076 63.100 -0.000 0.000 0.822 44 P CB 0.015 31.710 31.700 -0.009 0.000 0.784 45 T N -3.579 110.943 114.554 -0.053 0.000 2.903 45 T HA 0.697 5.026 4.350 -0.034 0.000 0.299 45 T C -0.990 173.618 174.700 -0.153 0.000 1.093 45 T CA -0.865 61.187 62.100 -0.082 0.000 1.002 45 T CB 1.469 70.293 68.868 -0.072 0.000 1.127 45 T HN -0.292 nan 8.240 nan 0.000 0.488 46 L N 0.732 121.831 121.223 -0.206 0.000 2.371 46 L HA 0.650 4.970 4.340 -0.034 0.000 0.262 46 L C -0.004 176.692 176.870 -0.289 0.000 1.006 46 L CA -0.990 53.655 54.840 -0.324 0.000 0.818 46 L CB 2.215 43.956 42.059 -0.530 0.000 1.354 46 L HN 0.756 nan 8.230 nan 0.000 0.415 47 R N 2.501 122.796 120.500 -0.342 0.000 2.204 47 R HA 0.507 4.827 4.340 -0.034 0.000 0.341 47 R C -1.197 175.009 176.300 -0.157 0.000 1.035 47 R CA -0.484 55.425 56.100 -0.318 0.000 0.887 47 R CB 0.408 30.278 30.300 -0.718 0.000 1.114 47 R HN 0.456 nan 8.270 nan 0.000 0.473 48 I N 4.482 125.014 120.570 -0.064 0.000 2.347 48 I HA 0.113 4.263 4.170 -0.034 0.000 0.283 48 I C -0.228 175.955 176.117 0.109 0.000 1.058 48 I CA -0.552 60.688 61.300 -0.100 0.000 1.202 48 I CB 0.853 38.642 38.000 -0.352 0.000 1.386 48 I HN 0.547 nan 8.210 nan 0.000 0.475 49 D N 6.153 126.683 120.400 0.216 0.000 2.494 49 D HA 0.087 4.707 4.640 -0.034 0.000 0.217 49 D C -0.081 176.522 176.300 0.506 0.000 1.153 49 D CA -0.195 54.009 54.000 0.339 0.000 0.954 49 D CB 0.309 41.361 40.800 0.421 0.000 1.034 49 D HN 0.205 nan 8.370 nan 0.000 0.518 50 Y N 2.111 122.658 120.300 0.410 0.000 2.746 50 Y HA 0.244 4.771 4.550 -0.039 0.000 0.312 50 Y C 1.842 177.949 175.900 0.345 0.000 1.117 50 Y CA -0.503 57.865 58.100 0.447 0.000 1.324 50 Y CB -0.084 38.756 38.460 0.633 0.000 1.173 50 Y HN 0.293 nan 8.280 nan 0.000 0.529 51 R N -0.293 120.443 120.500 0.395 0.000 2.096 51 R HA -0.145 4.175 4.340 -0.034 0.000 0.235 51 R C 2.256 178.699 176.300 0.240 0.000 1.127 51 R CA 1.751 58.003 56.100 0.253 0.000 0.968 51 R CB -0.040 30.372 30.300 0.186 0.000 0.861 51 R HN 0.336 nan 8.270 nan 0.000 0.440 52 S N -0.263 115.605 115.700 0.281 0.000 2.425 52 S HA -0.070 4.380 4.470 -0.034 0.000 0.225 52 S C 1.742 176.521 174.600 0.297 0.000 1.024 52 S CA 0.333 58.683 58.200 0.250 0.000 0.951 52 S CB -0.285 63.057 63.200 0.237 0.000 0.796 52 S HN 0.262 nan 8.310 nan 0.000 0.498 53 F N 3.095 123.143 119.950 0.163 0.000 2.118 53 F HA 0.270 4.776 4.527 -0.036 0.000 0.293 53 F C 1.146 177.015 175.800 0.115 0.000 1.102 53 F CA 0.816 58.881 58.000 0.107 0.000 1.247 53 F CB -0.041 38.931 39.000 -0.047 0.000 1.017 53 F HN 0.297 nan 8.300 nan 0.000 0.475 54 L N -3.254 118.051 121.223 0.138 0.000 3.439 54 L HA 0.464 4.784 4.340 -0.034 0.000 0.313 54 L C -0.687 176.249 176.870 0.110 0.000 1.292 54 L CA -0.665 54.188 54.840 0.023 0.000 1.020 54 L CB -0.171 41.883 42.059 -0.008 0.000 1.424 54 L HN -0.055 nan 8.230 nan 0.000 0.612 55 D N 0.222 120.704 120.400 0.138 0.000 2.870 55 D HA -0.202 4.418 4.640 -0.034 0.000 0.228 55 D C -0.075 176.254 176.300 0.048 0.000 1.147 55 D CA 1.068 55.122 54.000 0.090 0.000 0.757 55 D CB -0.678 40.148 40.800 0.044 0.000 1.091 55 D HN 0.682 nan 8.370 nan 0.000 0.429 56 K N -0.300 120.149 120.400 0.082 0.000 2.498 56 K HA 0.630 4.930 4.320 -0.034 0.000 0.254 56 K C -0.933 175.629 176.600 -0.063 0.000 0.933 56 K CA -0.939 55.273 56.287 -0.126 0.000 0.806 56 K CB 2.639 34.900 32.500 -0.398 0.000 1.301 56 K HN -0.023 nan 8.250 nan 0.000 0.432 57 L N 1.884 122.993 121.223 -0.190 0.000 2.381 57 L HA 0.541 4.861 4.340 -0.034 0.000 0.274 57 L C -1.765 175.029 176.870 -0.127 0.000 0.988 57 L CA -0.192 54.635 54.840 -0.022 0.000 0.824 57 L CB 1.040 43.109 42.059 0.017 0.000 1.263 57 L HN 0.605 nan 8.230 nan 0.000 0.410 58 W N 5.445 126.719 121.300 -0.042 0.000 2.376 58 W HA 0.360 4.988 4.660 -0.053 0.000 0.312 58 W C 0.552 177.001 176.519 -0.115 0.000 1.060 58 W CA -0.426 56.882 57.345 -0.062 0.000 1.221 58 W CB 1.919 31.338 29.460 -0.068 0.000 1.281 58 W HN 0.763 nan 8.180 nan 0.000 0.456 59 E N 2.528 122.766 120.200 0.064 0.000 2.158 59 E HA 0.034 4.363 4.350 -0.034 0.000 0.191 59 E C 0.880 177.432 176.600 -0.080 0.000 0.982 59 E CA 0.548 56.915 56.400 -0.056 0.000 0.823 59 E CB 0.419 30.076 29.700 -0.072 0.000 0.766 59 E HN 0.303 nan 8.360 nan 0.000 0.468 60 A N 1.192 124.007 122.820 -0.009 0.000 3.453 60 A HA 0.251 4.551 4.320 -0.034 0.000 0.262 60 A C -0.460 177.126 177.584 0.004 0.000 1.026 60 A CA -0.465 51.548 52.037 -0.039 0.000 0.938 60 A CB -0.047 18.926 19.000 -0.044 0.000 1.246 60 A HN 0.117 nan 8.150 nan 0.000 0.546 61 M N 1.997 121.596 119.600 -0.001 0.000 2.227 61 M HA 0.284 4.744 4.480 -0.034 0.000 0.349 61 M C -2.529 173.752 176.300 -0.031 0.000 1.443 61 M CA -1.362 53.931 55.300 -0.013 0.000 1.110 61 M CB 0.578 33.083 32.600 -0.158 0.000 1.773 61 M HN 0.147 nan 8.290 nan 0.000 0.463 62 P HA 0.022 nan 4.420 nan 0.000 0.266 62 P C -0.232 177.090 177.300 0.036 0.000 1.195 62 P CA 0.139 63.246 63.100 0.012 0.000 0.768 62 P CB 0.627 32.341 31.700 0.022 0.000 0.838 63 A N 3.818 126.666 122.820 0.047 0.000 1.896 63 A HA -0.282 4.018 4.320 -0.034 0.000 0.220 63 A C 1.972 179.631 177.584 0.125 0.000 1.206 63 A CA 1.778 53.879 52.037 0.108 0.000 0.647 63 A CB -1.197 17.859 19.000 0.093 0.000 0.828 63 A HN 0.516 nan 8.150 nan 0.000 0.455 64 E N -0.295 119.944 120.200 0.065 0.000 2.160 64 E HA -0.158 4.172 4.350 -0.034 0.000 0.195 64 E C 2.016 178.611 176.600 -0.008 0.000 0.991 64 E CA 1.106 57.523 56.400 0.029 0.000 0.810 64 E CB -0.285 29.427 29.700 0.020 0.000 0.742 64 E HN 0.635 nan 8.360 nan 0.000 0.466 65 E N -0.052 120.151 120.200 0.005 0.000 2.072 65 E HA -0.125 4.204 4.350 -0.034 0.000 0.191 65 E C 1.938 178.480 176.600 -0.095 0.000 0.985 65 E CA 0.357 56.738 56.400 -0.032 0.000 0.801 65 E CB -0.499 29.195 29.700 -0.010 0.000 0.750 65 E HN 0.246 nan 8.360 nan 0.000 0.452 66 F N 1.670 121.499 119.950 -0.202 0.000 2.095 66 F HA -0.211 4.296 4.527 -0.034 0.000 0.298 66 F C 2.221 177.867 175.800 -0.256 0.000 1.104 66 F CA 1.082 58.932 58.000 -0.250 0.000 1.232 66 F CB -0.424 38.493 39.000 -0.137 0.000 0.987 66 F HN -0.208 nan 8.300 nan 0.000 0.475 67 V N 0.501 120.257 119.914 -0.263 0.000 2.407 67 V HA -0.224 3.875 4.120 -0.034 0.000 0.248 67 V C 2.750 178.521 176.094 -0.538 0.000 1.055 67 V CA 1.848 63.896 62.300 -0.419 0.000 1.049 67 V CB -1.651 30.087 31.823 -0.142 0.000 0.662 67 V HN 0.566 nan 8.190 nan 0.000 0.455 68 G N -0.840 107.748 108.800 -0.353 0.000 2.422 68 G HA2 -0.321 3.619 3.960 -0.034 0.000 0.218 68 G HA3 -0.321 3.619 3.960 -0.034 0.000 0.218 68 G C 1.622 176.289 174.900 -0.388 0.000 1.146 68 G CA 1.169 46.086 45.100 -0.305 0.000 0.769 68 G HN 0.468 nan 8.290 nan 0.000 0.547 69 M N 1.063 120.348 119.600 -0.526 0.000 2.077 69 M HA -0.064 4.396 4.480 -0.034 0.000 0.261 69 M C 2.703 178.507 176.300 -0.827 0.000 1.070 69 M CA 2.041 56.849 55.300 -0.820 0.000 1.125 69 M CB -0.151 31.827 32.600 -1.037 0.000 1.339 69 M HN 0.165 nan 8.290 nan 0.000 0.409 70 V N -1.182 118.178 119.914 -0.924 0.000 2.407 70 V HA -0.135 3.965 4.120 -0.034 0.000 0.248 70 V C 2.027 177.530 176.094 -0.985 0.000 1.055 70 V CA 2.061 63.775 62.300 -0.977 0.000 1.049 70 V CB -1.785 29.291 31.823 -1.244 0.000 0.662 70 V HN 0.709 nan 8.190 nan 0.000 0.455 71 S N 1.278 116.269 115.700 -1.181 0.000 2.593 71 S HA 0.133 4.583 4.470 -0.034 0.000 0.217 71 S C 1.093 175.387 174.600 -0.509 0.000 0.966 71 S CA 0.186 57.647 58.200 -1.233 0.000 0.914 71 S CB -0.955 61.121 63.200 -1.872 0.000 0.776 71 S HN 1.043 nan 8.310 nan 0.000 0.523 72 S N 1.520 117.015 115.700 -0.341 0.000 2.584 72 S HA 0.308 4.757 4.470 -0.034 0.000 0.270 72 S C 0.999 175.592 174.600 -0.013 0.000 1.346 72 S CA -0.781 57.363 58.200 -0.094 0.000 1.018 72 S CB 0.586 63.845 63.200 0.097 0.000 0.899 72 S HN 0.167 nan 8.310 nan 0.000 0.542 73 K N 1.234 121.655 120.400 0.035 0.000 2.280 73 K HA -0.082 4.218 4.320 -0.034 0.000 0.202 73 K C 1.762 178.422 176.600 0.100 0.000 1.047 73 K CA 1.359 57.684 56.287 0.062 0.000 0.942 73 K CB -0.412 32.117 32.500 0.049 0.000 0.739 73 K HN 0.743 nan 8.250 nan 0.000 0.457 74 Q N 0.196 120.074 119.800 0.130 0.000 2.425 74 Q HA 0.051 4.371 4.340 -0.034 0.000 0.204 74 Q C 1.044 177.205 176.000 0.268 0.000 0.933 74 Q CA 0.101 56.014 55.803 0.183 0.000 0.939 74 Q CB 0.527 29.370 28.738 0.175 0.000 1.044 74 Q HN 0.001 nan 8.270 nan 0.000 0.513 75 V N -0.879 119.150 119.914 0.192 0.000 6.561 75 V HA 0.064 4.164 4.120 -0.034 0.000 0.157 75 V C 1.212 177.447 176.094 0.235 0.000 1.389 75 V CA -0.422 61.974 62.300 0.160 0.000 1.058 75 V CB -0.140 31.576 31.823 -0.177 0.000 2.168 75 V HN 0.088 nan 8.190 nan 0.000 0.310 76 L N 0.873 122.127 121.223 0.051 0.000 2.558 76 L HA 0.198 4.518 4.340 -0.034 0.000 0.225 76 L C 2.184 179.182 176.870 0.213 0.000 1.128 76 L CA 1.092 56.030 54.840 0.163 0.000 0.868 76 L CB -0.705 41.429 42.059 0.124 0.000 1.006 76 L HN 0.748 nan 8.230 nan 0.000 0.454 77 G N -0.779 108.079 108.800 0.097 0.000 2.776 77 G HA2 -0.179 3.761 3.960 -0.034 0.000 0.209 77 G HA3 -0.179 3.761 3.960 -0.034 0.000 0.209 77 G C 0.396 175.380 174.900 0.141 0.000 1.145 77 G CA -0.072 45.116 45.100 0.146 0.000 0.791 77 G HN 0.204 nan 8.290 nan 0.000 0.530 78 D N 0.878 121.360 120.400 0.137 0.000 2.339 78 D HA 0.136 4.756 4.640 -0.034 0.000 0.256 78 D C -0.837 175.530 176.300 0.113 0.000 1.214 78 D CA -2.317 51.752 54.000 0.116 0.000 0.877 78 D CB 1.877 42.750 40.800 0.123 0.000 1.111 78 D HN 0.071 nan 8.370 nan 0.000 0.478 79 P HA -0.117 nan 4.420 nan 0.000 0.225 79 P C 0.832 178.160 177.300 0.048 0.000 1.148 79 P CA 0.951 64.083 63.100 0.054 0.000 0.779 79 P CB -0.024 31.695 31.700 0.031 0.000 0.780 80 T N -3.478 111.126 114.554 0.083 0.000 3.188 80 T HA 0.275 4.604 4.350 -0.034 0.000 0.250 80 T C 0.323 175.160 174.700 0.228 0.000 1.077 80 T CA -0.449 61.732 62.100 0.135 0.000 0.967 80 T CB -0.567 68.379 68.868 0.131 0.000 1.006 80 T HN -0.090 nan 8.240 nan 0.000 0.552 81 L N 1.744 123.074 121.223 0.178 0.000 2.333 81 L HA 0.693 5.013 4.340 -0.034 0.000 0.280 81 L C -0.938 176.044 176.870 0.187 0.000 1.004 81 L CA -0.835 54.117 54.840 0.187 0.000 0.820 81 L CB 1.486 43.646 42.059 0.169 0.000 1.247 81 L HN -0.074 nan 8.230 nan 0.000 0.416 82 R N 2.750 123.373 120.500 0.206 0.000 2.637 82 R HA 0.803 5.123 4.340 -0.034 0.000 0.291 82 R C -0.652 175.685 176.300 0.062 0.000 0.963 82 R CA -0.369 55.819 56.100 0.147 0.000 0.901 82 R CB 1.894 32.323 30.300 0.214 0.000 1.160 82 R HN 0.864 nan 8.270 nan 0.000 0.457 83 T N -1.501 113.054 114.554 0.002 0.000 2.841 83 T HA 0.461 4.791 4.350 -0.034 0.000 0.296 83 T C -0.912 173.705 174.700 -0.138 0.000 1.166 83 T CA -0.885 61.117 62.100 -0.164 0.000 1.007 83 T CB 2.485 71.304 68.868 -0.082 0.000 1.253 83 T HN 0.399 nan 8.240 nan 0.000 0.511 84 Q N 0.696 120.331 119.800 -0.275 0.000 2.374 84 Q HA 0.266 4.586 4.340 -0.034 0.000 0.250 84 Q C -1.638 174.230 176.000 -0.220 0.000 0.918 84 Q CA -0.530 55.187 55.803 -0.143 0.000 0.778 84 Q CB 0.850 29.516 28.738 -0.120 0.000 1.328 84 Q HN 0.894 nan 8.270 nan 0.000 0.445 85 H N 3.361 122.374 119.070 -0.095 0.000 2.923 85 H HA 0.177 4.712 4.556 -0.034 0.000 0.251 85 H C -1.048 174.282 175.328 0.004 0.000 1.741 85 H CA 0.015 56.014 56.048 -0.082 0.000 1.387 85 H CB -0.317 29.285 29.762 -0.266 0.000 1.740 85 H HN 0.367 nan 8.280 nan 0.000 0.544 86 F N 2.473 122.375 119.950 -0.079 0.000 2.471 86 F HA 0.204 4.710 4.527 -0.035 0.000 0.365 86 F C 0.011 175.812 175.800 0.002 0.000 1.095 86 F CA -0.749 57.224 58.000 -0.046 0.000 1.174 86 F CB 0.076 39.030 39.000 -0.077 0.000 1.105 86 F HN 0.297 nan 8.300 nan 0.000 0.535 87 I N 6.373 126.755 120.570 -0.313 0.000 2.352 87 I HA 0.313 4.462 4.170 -0.034 0.000 0.290 87 I C 0.876 176.832 176.117 -0.269 0.000 1.036 87 I CA 0.048 61.226 61.300 -0.203 0.000 1.336 87 I CB 0.625 38.527 38.000 -0.163 0.000 1.407 87 I HN 0.720 nan 8.210 nan 0.000 0.497 88 G N 4.012 112.765 108.800 -0.078 0.000 3.227 88 G HA2 0.469 4.409 3.960 -0.034 0.000 0.171 88 G HA3 0.469 4.409 3.960 -0.034 0.000 0.171 88 G C 0.281 175.180 174.900 -0.001 0.000 1.463 88 G CA -0.471 44.617 45.100 -0.021 0.000 1.016 88 G HN 0.708 nan 8.290 nan 0.000 0.594 89 G N -0.596 108.213 108.800 0.015 0.000 2.353 89 G HA2 0.426 4.366 3.960 -0.034 0.000 0.239 89 G HA3 0.426 4.366 3.960 -0.034 0.000 0.239 89 G C -0.453 174.417 174.900 -0.050 0.000 1.295 89 G CA 0.489 45.586 45.100 -0.005 0.000 0.884 89 G HN 0.492 nan 8.290 nan 0.000 0.537 90 T N 1.766 116.265 114.554 -0.092 0.000 2.916 90 T HA 0.640 4.970 4.350 -0.034 0.000 0.298 90 T C -0.022 174.447 174.700 -0.385 0.000 1.031 90 T CA -0.693 61.232 62.100 -0.291 0.000 0.993 90 T CB 1.803 70.525 68.868 -0.243 0.000 1.045 90 T HN 0.917 nan 8.240 nan 0.000 0.454 91 R N 0.960 121.123 120.500 -0.562 0.000 2.837 91 R HA 0.795 5.115 4.340 -0.034 0.000 0.271 91 R C -1.869 174.087 176.300 -0.573 0.000 0.993 91 R CA -1.066 54.797 56.100 -0.395 0.000 0.931 91 R CB 1.680 31.886 30.300 -0.157 0.000 1.206 91 R HN 0.543 nan 8.270 nan 0.000 0.474 92 W N 0.222 121.525 121.300 0.005 0.000 2.799 92 W HA 0.513 5.152 4.660 -0.035 0.000 0.349 92 W C -0.717 175.814 176.519 0.020 0.000 1.100 92 W CA -0.676 56.660 57.345 -0.016 0.000 1.174 92 W CB 2.102 31.533 29.460 -0.048 0.000 1.427 92 W HN 0.488 nan 8.180 nan 0.000 0.547 93 E N 1.387 121.757 120.200 0.283 0.000 2.274 93 E HA 0.148 4.477 4.350 -0.034 0.000 0.269 93 E C -1.145 175.543 176.600 0.147 0.000 0.891 93 E CA -1.102 55.410 56.400 0.185 0.000 0.784 93 E CB 2.203 32.012 29.700 0.182 0.000 1.225 93 E HN 0.244 nan 8.360 nan 0.000 0.412 94 K N 3.094 123.562 120.400 0.113 0.000 2.312 94 K HA 0.188 4.488 4.320 -0.034 0.000 0.287 94 K C 0.341 177.009 176.600 0.113 0.000 1.062 94 K CA -0.119 56.227 56.287 0.098 0.000 0.934 94 K CB 0.869 33.416 32.500 0.079 0.000 1.027 94 K HN 0.300 nan 8.250 nan 0.000 0.478 95 V N 2.510 122.504 119.914 0.134 0.000 2.426 95 V HA -0.065 4.035 4.120 -0.034 0.000 0.242 95 V C 0.756 176.918 176.094 0.113 0.000 1.036 95 V CA 1.463 63.840 62.300 0.129 0.000 1.044 95 V CB 0.241 32.155 31.823 0.153 0.000 0.688 95 V HN 0.977 nan 8.190 nan 0.000 0.462 96 S N -2.129 113.650 115.700 0.132 0.000 2.843 96 S HA 0.335 4.784 4.470 -0.034 0.000 0.301 96 S C 0.444 175.126 174.600 0.136 0.000 1.206 96 S CA -0.527 57.739 58.200 0.110 0.000 0.875 96 S CB 1.357 64.609 63.200 0.087 0.000 1.248 96 S HN 0.039 nan 8.310 nan 0.000 0.555 97 E N 1.460 121.720 120.200 0.100 0.000 2.204 97 E HA -0.054 4.275 4.350 -0.034 0.000 0.194 97 E C 0.561 177.227 176.600 0.109 0.000 0.989 97 E CA 1.544 58.003 56.400 0.097 0.000 0.824 97 E CB -0.292 29.435 29.700 0.044 0.000 0.756 97 E HN 0.791 nan 8.360 nan 0.000 0.477 98 D N -0.546 119.912 120.400 0.096 0.000 2.513 98 D HA 0.061 4.681 4.640 -0.034 0.000 0.222 98 D C -0.295 176.134 176.300 0.215 0.000 1.210 98 D CA -0.078 53.935 54.000 0.021 0.000 0.825 98 D CB 0.118 40.874 40.800 -0.073 0.000 1.037 98 D HN -0.022 nan 8.370 nan 0.000 0.506 99 E N 0.096 120.505 120.200 0.347 0.000 2.246 99 E HA 0.576 4.906 4.350 -0.034 0.000 0.266 99 E C -1.315 175.492 176.600 0.345 0.000 0.880 99 E CA -0.911 55.710 56.400 0.369 0.000 0.762 99 E CB 3.154 32.981 29.700 0.212 0.000 1.180 99 E HN -0.138 nan 8.360 nan 0.000 0.416 100 V N 3.881 123.987 119.914 0.319 0.000 2.841 100 V HA 0.472 4.571 4.120 -0.034 0.000 0.310 100 V C -0.644 175.595 176.094 0.242 0.000 1.090 100 V CA -0.663 61.723 62.300 0.143 0.000 0.930 100 V CB 2.043 33.706 31.823 -0.267 0.000 1.014 100 V HN 0.612 nan 8.190 nan 0.000 0.425 101 I N 2.724 123.393 120.570 0.165 0.000 2.441 101 I HA 0.716 4.866 4.170 -0.034 0.000 0.295 101 I C 0.547 176.667 176.117 0.005 0.000 0.994 101 I CA -0.295 60.997 61.300 -0.013 0.000 1.144 101 I CB 2.017 39.895 38.000 -0.203 0.000 1.314 101 I HN 0.739 nan 8.210 nan 0.000 0.445 102 G N 4.960 113.674 108.800 -0.144 0.000 2.530 102 G HA2 0.568 4.508 3.960 -0.034 0.000 0.316 102 G HA3 0.568 4.508 3.960 -0.034 0.000 0.316 102 G C -1.671 172.606 174.900 -1.038 0.000 1.298 102 G CA -0.266 44.490 45.100 -0.573 0.000 0.948 102 G HN 0.352 nan 8.290 nan 0.000 0.486 103 Y N 2.381 122.127 120.300 -0.923 0.000 2.353 103 Y HA 0.390 4.920 4.550 -0.033 0.000 0.340 103 Y C 0.469 175.869 175.900 -0.833 0.000 0.972 103 Y CA -0.482 57.203 58.100 -0.692 0.000 1.157 103 Y CB 1.203 39.412 38.460 -0.418 0.000 1.157 103 Y HN 0.414 nan 8.280 nan 0.000 0.495 104 H N 2.944 121.836 119.070 -0.296 0.000 2.529 104 H HA 0.286 4.821 4.556 -0.034 0.000 0.348 104 H C -0.777 174.461 175.328 -0.150 0.000 1.079 104 H CA -0.936 54.944 56.048 -0.280 0.000 1.198 104 H CB 1.672 31.195 29.762 -0.399 0.000 1.521 104 H HN 0.638 nan 8.280 nan 0.000 0.514 105 Q N 1.971 121.787 119.800 0.027 0.000 2.314 105 Q HA 0.333 4.653 4.340 -0.034 0.000 0.258 105 Q C -0.734 175.299 176.000 0.055 0.000 0.954 105 Q CA -0.486 55.340 55.803 0.039 0.000 0.890 105 Q CB 1.184 29.948 28.738 0.044 0.000 1.210 105 Q HN 0.258 nan 8.270 nan 0.000 0.410 106 L N 2.195 123.452 121.223 0.058 0.000 2.408 106 L HA 0.467 4.787 4.340 -0.034 0.000 0.268 106 L C -0.699 176.180 176.870 0.014 0.000 0.986 106 L CA -0.274 54.605 54.840 0.065 0.000 0.820 106 L CB 1.991 44.109 42.059 0.099 0.000 1.303 106 L HN 0.444 nan 8.230 nan 0.000 0.411 107 R N 2.949 123.464 120.500 0.025 0.000 2.422 107 R HA 0.601 4.920 4.340 -0.034 0.000 0.307 107 R C -1.955 174.244 176.300 -0.168 0.000 1.004 107 R CA -0.386 55.647 56.100 -0.110 0.000 0.882 107 R CB 1.478 31.768 30.300 -0.016 0.000 1.164 107 R HN 0.411 nan 8.270 nan 0.000 0.489 108 V N 7.007 126.739 119.914 -0.303 0.000 2.257 108 V HA 0.329 4.429 4.120 -0.034 0.000 0.269 108 V C -2.017 173.846 176.094 -0.386 0.000 1.040 108 V CA -1.707 60.364 62.300 -0.382 0.000 0.813 108 V CB 1.166 32.741 31.823 -0.414 0.000 1.065 108 V HN 0.608 nan 8.190 nan 0.000 0.457 109 P HA 0.339 nan 4.420 nan 0.000 0.275 109 P C -0.945 176.190 177.300 -0.275 0.000 1.227 109 P CA -0.025 62.826 63.100 -0.415 0.000 0.781 109 P CB 0.900 32.148 31.700 -0.753 0.000 0.906 110 H N 0.186 119.366 119.070 0.185 0.000 2.600 110 H HA 0.548 5.084 4.556 -0.034 0.000 0.357 110 H C -0.334 175.027 175.328 0.056 0.000 1.106 110 H CA -0.447 55.652 56.048 0.085 0.000 1.193 110 H CB 2.094 31.888 29.762 0.053 0.000 1.594 110 H HN 0.341 nan 8.280 nan 0.000 0.526 111 Q N 2.307 122.155 119.800 0.080 0.000 2.263 111 Q HA 0.420 4.740 4.340 -0.034 0.000 0.266 111 Q C -1.138 174.770 176.000 -0.153 0.000 1.002 111 Q CA -0.797 54.946 55.803 -0.100 0.000 0.790 111 Q CB 1.393 30.039 28.738 -0.153 0.000 1.272 111 Q HN 0.598 nan 8.270 nan 0.000 0.435 112 R N 2.352 122.715 120.500 -0.228 0.000 2.474 112 R HA 0.471 4.791 4.340 -0.034 0.000 0.295 112 R C -1.113 175.011 176.300 -0.294 0.000 0.980 112 R CA -0.426 55.595 56.100 -0.131 0.000 0.934 112 R CB 1.161 31.410 30.300 -0.084 0.000 1.101 112 R HN 0.496 nan 8.270 nan 0.000 0.469 113 Y N 0.482 120.771 120.300 -0.018 0.000 2.567 113 Y HA 0.205 4.734 4.550 -0.035 0.000 0.333 113 Y C 1.439 177.330 175.900 -0.016 0.000 1.106 113 Y CA -0.856 57.232 58.100 -0.019 0.000 1.157 113 Y CB 1.287 39.738 38.460 -0.014 0.000 1.277 113 Y HN 0.475 nan 8.280 nan 0.000 0.490 114 K N 0.183 120.668 120.400 0.142 0.000 2.032 114 K HA -0.155 4.145 4.320 -0.034 0.000 0.209 114 K C -0.732 175.911 176.600 0.073 0.000 1.048 114 K CA 2.289 58.620 56.287 0.074 0.000 0.927 114 K CB -0.021 32.511 32.500 0.054 0.000 0.712 114 K HN 0.954 nan 8.250 nan 0.000 0.441 115 D N -3.943 116.508 120.400 0.086 0.000 2.692 115 D HA -0.013 4.607 4.640 -0.034 0.000 0.303 115 D C 0.341 176.656 176.300 0.024 0.000 1.278 115 D CA -0.304 53.725 54.000 0.049 0.000 0.852 115 D CB 0.736 41.552 40.800 0.028 0.000 1.375 115 D HN -0.023 nan 8.370 nan 0.000 0.453 116 T N -3.286 111.268 114.554 -0.001 0.000 3.052 116 T HA -0.192 4.137 4.350 -0.034 0.000 0.270 116 T C 1.620 176.279 174.700 -0.069 0.000 1.147 116 T CA 1.716 63.794 62.100 -0.038 0.000 1.089 116 T CB -1.185 67.668 68.868 -0.025 0.000 0.875 116 T HN 0.647 nan 8.240 nan 0.000 0.541 117 T N -0.463 114.062 114.554 -0.048 0.000 3.035 117 T HA 0.040 4.370 4.350 -0.034 0.000 0.268 117 T C 1.324 175.963 174.700 -0.102 0.000 1.109 117 T CA 0.581 62.648 62.100 -0.055 0.000 1.119 117 T CB -0.589 68.266 68.868 -0.022 0.000 0.900 117 T HN 0.331 nan 8.240 nan 0.000 0.503 118 M N -0.322 119.185 119.600 -0.154 0.000 2.682 118 M HA -0.157 4.303 4.480 -0.034 0.000 0.196 118 M C 0.316 176.564 176.300 -0.087 0.000 0.542 118 M CA 0.704 55.779 55.300 -0.376 0.000 0.593 118 M CB -1.799 30.446 32.600 -0.591 0.000 2.183 118 M HN 0.363 nan 8.290 nan 0.000 0.663 119 K N 0.521 120.947 120.400 0.044 0.000 2.323 119 K HA 0.227 4.527 4.320 -0.034 0.000 0.197 119 K C 0.760 177.438 176.600 0.129 0.000 1.043 119 K CA 0.500 56.833 56.287 0.076 0.000 0.997 119 K CB 0.747 33.267 32.500 0.033 0.000 0.807 119 K HN 0.686 nan 8.250 nan 0.000 0.497 120 E N 1.068 121.379 120.200 0.184 0.000 2.244 120 E HA 0.205 4.534 4.350 -0.034 0.000 0.260 120 E C -1.220 175.421 176.600 0.068 0.000 0.884 120 E CA -0.385 56.080 56.400 0.109 0.000 0.777 120 E CB 1.691 31.424 29.700 0.054 0.000 1.197 120 E HN -0.287 nan 8.360 nan 0.000 0.416 121 V N 4.192 124.055 119.914 -0.085 0.000 2.555 121 V HA 0.077 4.177 4.120 -0.034 0.000 0.286 121 V C 1.280 177.255 176.094 -0.198 0.000 1.044 121 V CA 0.771 62.877 62.300 -0.323 0.000 1.026 121 V CB 1.145 32.752 31.823 -0.360 0.000 0.981 121 V HN 0.958 nan 8.190 nan 0.000 0.480 122 T N 1.046 115.477 114.554 -0.205 0.000 2.978 122 T HA 0.379 4.708 4.350 -0.034 0.000 0.248 122 T C 0.262 174.879 174.700 -0.139 0.000 1.018 122 T CA 0.050 62.074 62.100 -0.127 0.000 1.026 122 T CB 0.445 69.269 68.868 -0.074 0.000 1.032 122 T HN 0.437 nan 8.240 nan 0.000 0.485 123 M N 0.483 119.973 119.600 -0.184 0.000 2.471 123 M HA 0.525 4.984 4.480 -0.034 0.000 0.284 123 M C -2.324 173.853 176.300 -0.205 0.000 1.203 123 M CA -0.578 54.622 55.300 -0.166 0.000 0.915 123 M CB 2.470 34.991 32.600 -0.132 0.000 1.734 123 M HN -0.054 nan 8.290 nan 0.000 0.485 124 K N 1.349 121.626 120.400 -0.205 0.000 2.477 124 K HA 0.886 5.186 4.320 -0.034 0.000 0.255 124 K C -0.995 175.546 176.600 -0.097 0.000 0.952 124 K CA -1.055 55.090 56.287 -0.237 0.000 0.826 124 K CB 2.600 34.740 32.500 -0.601 0.000 1.331 124 K HN 0.829 nan 8.250 nan 0.000 0.437 125 G N 1.939 110.743 108.800 0.006 0.000 2.269 125 G HA2 0.236 4.175 3.960 -0.034 0.000 0.297 125 G HA3 0.236 4.175 3.960 -0.034 0.000 0.297 125 G C -1.829 173.309 174.900 0.397 0.000 1.340 125 G CA -0.624 44.582 45.100 0.176 0.000 1.240 125 G HN 0.645 nan 8.290 nan 0.000 0.596 126 H N 1.157 120.371 119.070 0.240 0.000 2.511 126 H HA 0.647 5.182 4.556 -0.035 0.000 0.328 126 H C 0.415 175.451 175.328 -0.486 0.000 1.044 126 H CA -0.570 55.448 56.048 -0.050 0.000 1.212 126 H CB 2.142 31.857 29.762 -0.078 0.000 1.428 126 H HN 0.728 nan 8.280 nan 0.000 0.483 127 A N 3.073 125.538 122.820 -0.591 0.000 2.331 127 A HA 0.290 4.590 4.320 -0.034 0.000 0.283 127 A C -0.778 176.269 177.584 -0.896 0.000 1.142 127 A CA -0.578 50.886 52.037 -0.954 0.000 0.812 127 A CB -0.037 18.209 19.000 -1.257 0.000 1.074 127 A HN 0.815 nan 8.150 nan 0.000 0.497 128 H N 0.900 119.648 119.070 -0.537 0.000 2.638 128 H HA 0.575 5.111 4.556 -0.033 0.000 0.317 128 H C -0.130 175.056 175.328 -0.236 0.000 1.006 128 H CA 0.100 55.882 56.048 -0.443 0.000 1.222 128 H CB 1.541 30.815 29.762 -0.814 0.000 1.419 128 H HN 0.584 nan 8.280 nan 0.000 0.489 129 S N 2.158 117.826 115.700 -0.052 0.000 2.599 129 S HA 0.815 5.265 4.470 -0.034 0.000 0.287 129 S C -0.976 173.653 174.600 0.048 0.000 1.105 129 S CA -0.690 57.517 58.200 0.011 0.000 0.899 129 S CB 1.047 64.247 63.200 0.000 0.000 1.100 129 S HN 0.704 nan 8.310 nan 0.000 0.482 130 A N 3.555 126.413 122.820 0.064 0.000 2.277 130 A HA 0.525 4.825 4.320 -0.034 0.000 0.318 130 A C -0.325 177.291 177.584 0.054 0.000 1.339 130 A CA -0.686 51.385 52.037 0.057 0.000 0.875 130 A CB -0.060 18.978 19.000 0.064 0.000 1.158 130 A HN 0.849 nan 8.150 nan 0.000 0.514 131 N N 1.912 120.619 118.700 0.013 0.000 2.456 131 N HA 0.419 5.139 4.740 -0.034 0.000 0.288 131 N C -1.187 174.204 175.510 -0.198 0.000 1.059 131 N CA -0.362 52.667 53.050 -0.035 0.000 0.946 131 N CB 1.812 40.270 38.487 -0.049 0.000 1.150 131 N HN 0.669 nan 8.380 nan 0.000 0.479 132 L N 3.608 124.681 121.223 -0.249 0.000 2.287 132 L HA 0.378 4.697 4.340 -0.034 0.000 0.287 132 L C -0.870 175.645 176.870 -0.593 0.000 1.022 132 L CA -0.582 53.882 54.840 -0.628 0.000 0.814 132 L CB 0.497 42.149 42.059 -0.678 0.000 1.217 132 L HN 0.585 nan 8.230 nan 0.000 0.420 133 H N 4.396 123.007 119.070 -0.764 0.000 2.524 133 H HA 0.347 4.883 4.556 -0.033 0.000 0.353 133 H C -1.248 173.508 175.328 -0.955 0.000 1.136 133 H CA -0.894 54.672 56.048 -0.803 0.000 1.193 133 H CB 1.649 31.077 29.762 -0.557 0.000 1.558 133 H HN 0.528 nan 8.280 nan 0.000 0.515 134 W N 3.088 123.970 121.300 -0.695 0.000 2.433 134 W HA 0.230 4.868 4.660 -0.035 0.000 0.315 134 W C -1.123 174.961 176.519 -0.725 0.000 1.087 134 W CA -0.625 56.407 57.345 -0.521 0.000 1.205 134 W CB 0.884 30.115 29.460 -0.381 0.000 1.288 134 W HN 0.559 nan 8.180 nan 0.000 0.504 135 Y N 2.190 122.574 120.300 0.139 0.000 2.446 135 Y HA 0.391 4.921 4.550 -0.032 0.000 0.345 135 Y C 0.306 176.425 175.900 0.366 0.000 0.984 135 Y CA -1.018 57.200 58.100 0.196 0.000 1.058 135 Y CB 1.662 40.223 38.460 0.168 0.000 1.220 135 Y HN 0.011 nan 8.280 nan 0.000 0.455 136 K N 2.153 122.840 120.400 0.478 0.000 2.397 136 K HA 0.311 4.611 4.320 -0.034 0.000 0.253 136 K C -1.139 175.506 176.600 0.076 0.000 0.932 136 K CA -0.994 55.466 56.287 0.289 0.000 0.795 136 K CB 2.610 35.163 32.500 0.087 0.000 1.159 136 K HN 0.587 nan 8.250 nan 0.000 0.424 137 K N 3.789 123.950 120.400 -0.398 0.000 2.284 137 K HA 0.345 4.645 4.320 -0.034 0.000 0.287 137 K C -0.647 175.722 176.600 -0.384 0.000 1.081 137 K CA -0.225 55.565 56.287 -0.829 0.000 0.910 137 K CB 0.247 31.883 32.500 -1.440 0.000 1.088 137 K HN 0.521 nan 8.250 nan 0.000 0.478 138 I N 4.467 124.882 120.570 -0.258 0.000 2.410 138 I HA 0.117 4.267 4.170 -0.034 0.000 0.286 138 I C -0.571 175.462 176.117 -0.139 0.000 1.009 138 I CA -0.660 60.548 61.300 -0.152 0.000 1.111 138 I CB 1.741 39.694 38.000 -0.079 0.000 1.262 138 I HN 0.742 nan 8.210 nan 0.000 0.443 139 D N 5.313 125.637 120.400 -0.127 0.000 2.723 139 D HA -0.185 4.435 4.640 -0.034 0.000 0.236 139 D C 1.114 177.341 176.300 -0.123 0.000 1.138 139 D CA 1.598 55.537 54.000 -0.101 0.000 0.676 139 D CB -1.025 39.736 40.800 -0.066 0.000 1.069 139 D HN 1.156 nan 8.370 nan 0.000 0.430 140 G N -2.232 106.458 108.800 -0.183 0.000 2.184 140 G HA2 -0.279 3.661 3.960 -0.034 0.000 0.264 140 G HA3 -0.279 3.661 3.960 -0.034 0.000 0.264 140 G C 0.290 175.049 174.900 -0.235 0.000 0.975 140 G CA 0.401 45.379 45.100 -0.203 0.000 0.642 140 G HN 0.704 nan 8.290 nan 0.000 0.536 141 V N -0.214 119.555 119.914 -0.241 0.000 2.540 141 V HA 0.613 4.713 4.120 -0.034 0.000 0.302 141 V C 0.129 176.100 176.094 -0.205 0.000 1.035 141 V CA -1.164 61.033 62.300 -0.170 0.000 0.873 141 V CB 1.416 33.208 31.823 -0.051 0.000 0.992 141 V HN 0.305 nan 8.190 nan 0.000 0.428 142 W N 4.610 125.908 121.300 -0.003 0.000 2.253 142 W HA 0.440 5.079 4.660 -0.035 0.000 0.322 142 W C 0.411 176.987 176.519 0.096 0.000 1.342 142 W CA -0.154 57.208 57.345 0.028 0.000 1.218 142 W CB 0.671 30.106 29.460 -0.041 0.000 1.205 142 W HN 0.288 nan 8.180 nan 0.000 0.551 143 K N 3.951 124.590 120.400 0.398 0.000 2.375 143 K HA 0.351 4.651 4.320 -0.034 0.000 0.249 143 K C -1.156 175.679 176.600 0.392 0.000 0.942 143 K CA -1.399 55.083 56.287 0.326 0.000 0.806 143 K CB 1.601 34.206 32.500 0.175 0.000 1.227 143 K HN 0.340 nan 8.250 nan 0.000 0.430 144 F N 1.707 121.771 119.950 0.192 0.000 2.506 144 F HA 0.246 4.751 4.527 -0.036 0.000 0.371 144 F C 0.553 176.273 175.800 -0.133 0.000 1.078 144 F CA 0.000 57.987 58.000 -0.022 0.000 1.195 144 F CB 0.626 39.583 39.000 -0.071 0.000 1.099 144 F HN 0.658 nan 8.300 nan 0.000 0.548 145 A N 4.715 127.089 122.820 -0.744 0.000 2.564 145 A HA 0.675 4.975 4.320 -0.034 0.000 0.279 145 A C 0.593 177.762 177.584 -0.691 0.000 1.232 145 A CA 0.305 52.022 52.037 -0.534 0.000 0.950 145 A CB -0.818 18.035 19.000 -0.246 0.000 1.138 145 A HN 1.530 nan 8.150 nan 0.000 0.526 146 G N -0.717 107.289 108.800 -1.323 0.000 2.355 146 G HA2 0.439 4.378 3.960 -0.034 0.000 0.619 146 G HA3 0.439 4.378 3.960 -0.034 0.000 0.619 146 G C -1.068 173.450 174.900 -0.636 0.000 1.337 146 G CA -0.343 44.289 45.100 -0.780 0.000 0.993 146 G HN 1.449 nan 8.290 nan 0.000 0.599 147 L N -2.886 118.273 121.223 -0.107 0.000 2.540 147 L HA 0.989 5.309 4.340 -0.034 0.000 0.256 147 L C -0.851 176.116 176.870 0.161 0.000 1.001 147 L CA -1.216 53.584 54.840 -0.068 0.000 0.843 147 L CB 2.546 44.607 42.059 0.004 0.000 1.436 147 L HN 0.783 nan 8.230 nan 0.000 0.410 148 K N 2.684 123.089 120.400 0.008 0.000 2.626 148 K HA 0.522 4.822 4.320 -0.034 0.000 0.223 148 K C -2.808 173.874 176.600 0.136 0.000 0.992 148 K CA -1.483 54.883 56.287 0.131 0.000 1.024 148 K CB 1.768 34.267 32.500 -0.002 0.000 1.225 148 K HN 0.518 nan 8.250 nan 0.000 0.498 149 P HA 0.199 nan 4.420 nan 0.000 0.281 149 P C -1.150 176.249 177.300 0.165 0.000 1.249 149 P CA -0.285 62.919 63.100 0.174 0.000 0.810 149 P CB 1.219 33.007 31.700 0.146 0.000 1.008 150 D N 2.029 122.508 120.400 0.132 0.000 2.346 150 D HA 0.284 4.904 4.640 -0.034 0.000 0.255 150 D C -0.556 175.822 176.300 0.130 0.000 1.276 150 D CA -0.431 53.656 54.000 0.144 0.000 0.941 150 D CB -0.304 40.572 40.800 0.127 0.000 1.199 150 D HN 0.170 nan 8.370 nan 0.000 0.537 151 I N 4.007 124.668 120.570 0.152 0.000 2.347 151 I HA 0.151 4.300 4.170 -0.034 0.000 0.294 151 I C 1.519 177.743 176.117 0.177 0.000 1.090 151 I CA -0.392 60.981 61.300 0.121 0.000 1.314 151 I CB 0.829 38.918 38.000 0.148 0.000 1.423 151 I HN 0.133 nan 8.210 nan 0.000 0.503 152 R N 6.453 127.059 120.500 0.177 0.000 2.066 152 R HA 0.011 4.331 4.340 -0.034 0.000 0.232 152 R C -0.248 176.305 176.300 0.421 0.000 1.131 152 R CA 1.372 57.643 56.100 0.284 0.000 0.955 152 R CB 0.107 30.616 30.300 0.349 0.000 0.851 152 R HN 0.786 nan 8.270 nan 0.000 0.432 153 W N -2.933 118.460 121.300 0.154 0.000 2.982 153 W HA 0.628 5.268 4.660 -0.033 0.000 0.344 153 W C -1.044 175.638 176.519 0.270 0.000 1.215 153 W CA -1.152 56.297 57.345 0.173 0.000 1.182 153 W CB 0.314 29.831 29.460 0.095 0.000 1.437 153 W HN 0.031 nan 8.180 nan 0.000 0.570 154 G N 0.752 109.778 108.800 0.377 0.000 2.591 154 G HA2 0.473 4.413 3.960 -0.034 0.000 0.306 154 G HA3 0.473 4.413 3.960 -0.034 0.000 0.306 154 G C -1.687 173.388 174.900 0.292 0.000 1.334 154 G CA -0.745 44.457 45.100 0.170 0.000 0.981 154 G HN 0.569 nan 8.290 nan 0.000 0.491 155 E N 0.963 121.240 120.200 0.128 0.000 2.313 155 E HA 0.556 4.886 4.350 -0.034 0.000 0.272 155 E C 0.064 176.637 176.600 -0.046 0.000 1.038 155 E CA -0.367 56.060 56.400 0.045 0.000 0.863 155 E CB 0.583 30.270 29.700 -0.022 0.000 1.060 155 E HN 0.375 nan 8.360 nan 0.000 0.402 156 F N 1.024 120.991 119.950 0.028 0.000 2.183 156 F HA -0.352 4.155 4.527 -0.034 0.000 0.318 156 F C 0.509 176.314 175.800 0.008 0.000 0.287 156 F CA 1.296 59.269 58.000 -0.045 0.000 0.912 156 F CB -0.851 38.025 39.000 -0.207 0.000 4.135 156 F HN 0.594 nan 8.300 nan 0.000 0.137 157 D N 0.547 121.074 120.400 0.211 0.000 3.133 157 D HA 0.193 4.813 4.640 -0.034 0.000 0.288 157 D C 0.999 177.332 176.300 0.056 0.000 1.346 157 D CA -0.125 53.934 54.000 0.099 0.000 0.934 157 D CB -0.404 40.413 40.800 0.029 0.000 1.042 157 D HN 0.292 nan 8.370 nan 0.000 0.506 158 F N 2.795 122.756 119.950 0.018 0.000 2.161 158 F HA -0.233 4.274 4.527 -0.032 0.000 0.300 158 F C 1.915 177.710 175.800 -0.009 0.000 1.089 158 F CA 1.520 59.508 58.000 -0.022 0.000 1.282 158 F CB 0.181 39.194 39.000 0.022 0.000 1.010 158 F HN 0.040 nan 8.300 nan 0.000 0.485 159 D N 0.115 120.407 120.400 -0.181 0.000 2.158 159 D HA -0.257 4.363 4.640 -0.034 0.000 0.197 159 D C 1.940 178.088 176.300 -0.254 0.000 0.995 159 D CA 1.670 55.546 54.000 -0.207 0.000 0.846 159 D CB -0.908 39.872 40.800 -0.033 0.000 0.941 159 D HN 0.386 nan 8.370 nan 0.000 0.456 160 R N -0.401 119.972 120.500 -0.211 0.000 2.246 160 R HA 0.173 4.492 4.340 -0.034 0.000 0.199 160 R C 2.311 178.461 176.300 -0.250 0.000 0.984 160 R CA -0.139 55.855 56.100 -0.178 0.000 1.015 160 R CB 0.103 30.337 30.300 -0.110 0.000 0.930 160 R HN 0.186 nan 8.270 nan 0.000 0.475 161 I N 0.455 120.778 120.570 -0.411 0.000 2.151 161 I HA -0.260 3.890 4.170 -0.034 0.000 0.243 161 I C 1.029 176.785 176.117 -0.601 0.000 1.080 161 I CA 1.834 62.788 61.300 -0.577 0.000 1.339 161 I CB -0.411 37.064 38.000 -0.874 0.000 1.039 161 I HN 0.061 nan 8.210 nan 0.000 0.409 162 F N 0.799 120.607 119.950 -0.236 0.000 2.837 162 F HA 0.231 4.738 4.527 -0.035 0.000 0.298 162 F C 1.816 177.557 175.800 -0.098 0.000 1.161 162 F CA -0.587 57.350 58.000 -0.104 0.000 1.353 162 F CB -0.674 38.317 39.000 -0.016 0.000 0.951 162 F HN 0.064 nan 8.300 nan 0.000 0.508 163 E N 0.464 120.664 120.200 0.001 0.000 2.065 163 E HA -0.250 4.080 4.350 -0.034 0.000 0.201 163 E C 1.247 177.858 176.600 0.018 0.000 1.016 163 E CA 2.014 58.402 56.400 -0.019 0.000 0.818 163 E CB 0.084 29.758 29.700 -0.043 0.000 0.749 163 E HN 0.365 nan 8.360 nan 0.000 0.453 164 D N -0.748 119.679 120.400 0.045 0.000 2.097 164 D HA -0.084 4.535 4.640 -0.034 0.000 0.197 164 D C 1.898 178.242 176.300 0.073 0.000 0.984 164 D CA 1.237 55.263 54.000 0.043 0.000 0.826 164 D CB -0.700 40.126 40.800 0.043 0.000 0.973 164 D HN 0.272 nan 8.370 nan 0.000 0.460 165 G N 0.707 109.611 108.800 0.173 0.000 2.418 165 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.217 165 G HA3 -0.277 3.662 3.960 -0.034 0.000 0.217 165 G C 1.703 176.750 174.900 0.245 0.000 1.158 165 G CA 0.369 45.630 45.100 0.267 0.000 0.771 165 G HN 0.193 nan 8.290 nan 0.000 0.545 166 R N 0.116 120.693 120.500 0.129 0.000 2.096 166 R HA -0.035 4.285 4.340 -0.034 0.000 0.235 166 R C 2.447 178.766 176.300 0.032 0.000 1.127 166 R CA 1.267 57.379 56.100 0.019 0.000 0.968 166 R CB -0.317 29.887 30.300 -0.159 0.000 0.861 166 R HN 0.555 nan 8.270 nan 0.000 0.440 167 E N 0.053 120.258 120.200 0.009 0.000 2.031 167 E HA -0.158 4.172 4.350 -0.034 0.000 0.193 167 E C 1.494 178.078 176.600 -0.027 0.000 0.994 167 E CA 1.777 58.169 56.400 -0.013 0.000 0.800 167 E CB 0.109 29.795 29.700 -0.024 0.000 0.752 167 E HN 0.180 nan 8.360 nan 0.000 0.447 168 T N 0.351 114.856 114.554 -0.081 0.000 2.595 168 T HA -0.161 4.168 4.350 -0.034 0.000 0.264 168 T C 1.471 176.018 174.700 -0.255 0.000 1.058 168 T CA 1.768 63.717 62.100 -0.252 0.000 1.166 168 T CB -0.481 68.092 68.868 -0.491 0.000 0.863 168 T HN 0.176 nan 8.240 nan 0.000 0.415 169 F N 0.997 121.023 119.950 0.125 0.000 2.558 169 F HA 0.275 4.809 4.527 0.013 0.000 0.298 169 F C 2.419 178.400 175.800 0.302 0.000 1.119 169 F CA 0.224 58.367 58.000 0.239 0.000 1.451 169 F CB -0.449 38.705 39.000 0.256 0.000 1.091 169 F HN 0.243 nan 8.300 nan 0.000 0.563 170 G N -1.532 107.445 108.800 0.296 0.000 2.986 170 G HA2 -0.003 3.937 3.960 -0.034 0.000 0.213 170 G HA3 -0.003 3.937 3.960 -0.034 0.000 0.213 170 G C -0.029 174.922 174.900 0.085 0.000 1.156 170 G CA -0.007 45.209 45.100 0.194 0.000 0.763 170 G HN 0.216 nan 8.290 nan 0.000 0.547 171 D N 0.362 120.799 120.400 0.062 0.000 2.699 171 D HA -0.104 4.516 4.640 -0.034 0.000 0.239 171 D C 0.444 176.744 176.300 0.001 0.000 1.136 171 D CA 0.912 54.922 54.000 0.017 0.000 0.668 171 D CB -0.480 40.327 40.800 0.012 0.000 1.060 171 D HN 0.274 nan 8.370 nan 0.000 0.429 172 K N 0.000 120.398 120.400 -0.003 0.000 2.780 172 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 172 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 172 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543