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 3fdi_1_A DATA FIRST_RESID 3 DATA SEQUENCE QIIIAIGREF GSGGHLVAKK LAEHYNIPLY SKELLDEVAK DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXQDIAIR QFNFIRKKAN EEKESFVIVG DATA SEQUENCE RCAEEILSDN PNXISAFILG DKDTKTKRVX EREGVDEKTA LNXXKKXDKX DATA SEQUENCE RKVYHNFYCE SKWGDSRTYD ICIKIGKVDV DTATDXIIKY IDSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 3 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 3 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 4 I N 2.608 123.075 120.570 -0.171 0.000 2.439 4 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 4 I C -0.565 175.361 176.117 -0.319 0.000 1.021 4 I CA -0.475 60.668 61.300 -0.261 0.000 1.091 4 I CB 1.884 39.635 38.000 -0.416 0.000 1.242 4 I HN 0.073 nan 8.210 nan 0.000 0.439 5 I N 7.097 127.461 120.570 -0.343 0.000 2.389 5 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 5 I C -0.507 175.411 176.117 -0.333 0.000 0.999 5 I CA -0.586 60.401 61.300 -0.523 0.000 1.129 5 I CB 2.012 39.642 38.000 -0.616 0.000 1.288 5 I HN 0.400 nan 8.210 nan 0.000 0.444 6 I N 5.697 126.093 120.570 -0.290 0.000 2.354 6 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 6 I C 0.304 176.387 176.117 -0.056 0.000 1.007 6 I CA -0.446 60.774 61.300 -0.133 0.000 1.167 6 I CB 1.680 39.632 38.000 -0.080 0.000 1.320 6 I HN 0.605 nan 8.210 nan 0.000 0.458 7 A N 8.228 131.049 122.820 0.003 0.000 2.269 7 A HA 0.675 4.995 4.320 -0.000 0.000 0.302 7 A C -0.378 177.282 177.584 0.127 0.000 1.266 7 A CA -0.360 51.739 52.037 0.103 0.000 0.894 7 A CB 0.275 19.354 19.000 0.132 0.000 1.147 7 A HN 0.556 nan 8.150 nan 0.000 0.537 8 I N 3.034 123.687 120.570 0.140 0.000 2.378 8 I HA 0.455 4.624 4.170 -0.000 0.000 0.291 8 I C 0.799 177.005 176.117 0.149 0.000 0.992 8 I CA 0.069 61.422 61.300 0.089 0.000 1.154 8 I CB 1.152 39.179 38.000 0.045 0.000 1.315 8 I HN 0.697 nan 8.210 nan 0.000 0.448 9 G N 6.733 115.593 108.800 0.100 0.000 2.537 9 G HA2 0.865 4.825 3.960 -0.000 0.000 0.323 9 G HA3 0.865 4.825 3.960 -0.000 0.000 0.323 9 G C -0.807 173.926 174.900 -0.279 0.000 1.207 9 G CA -0.396 44.810 45.100 0.177 0.000 0.976 9 G HN 0.600 nan 8.290 nan 0.000 0.487 10 R N 0.121 120.434 120.500 -0.311 0.000 2.728 10 R HA 0.213 4.553 4.340 -0.000 0.000 0.259 10 R C -1.384 174.838 176.300 -0.130 0.000 1.057 10 R CA -0.837 54.900 56.100 -0.604 0.000 0.908 10 R CB 0.198 30.350 30.300 -0.246 0.000 1.259 10 R HN 0.589 nan 8.270 nan 0.000 0.472 11 E N 1.661 121.733 120.200 -0.212 0.000 2.354 11 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 11 E C -0.626 176.092 176.600 0.198 0.000 1.036 11 E CA -0.537 55.996 56.400 0.222 0.000 0.876 11 E CB 0.713 30.486 29.700 0.120 0.000 1.009 11 E HN 0.386 nan 8.360 nan 0.000 0.416 12 F N 1.501 121.536 119.950 0.141 0.000 2.578 12 F HA 0.212 4.739 4.527 -0.000 0.000 0.381 12 F C 1.356 177.183 175.800 0.044 0.000 1.069 12 F CA 1.409 59.455 58.000 0.077 0.000 1.231 12 F CB 0.267 39.308 39.000 0.069 0.000 1.086 12 F HN 0.660 nan 8.300 nan 0.000 0.564 13 G N 2.916 111.389 108.800 -0.546 0.000 2.176 13 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 13 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 13 G C 1.020 175.807 174.900 -0.187 0.000 0.979 13 G CA 0.610 45.467 45.100 -0.405 0.000 0.641 13 G HN 1.160 nan 8.290 nan 0.000 0.530 14 S N -0.469 115.143 115.700 -0.145 0.000 2.522 14 S HA 0.394 4.864 4.470 -0.000 0.000 0.227 14 S C 2.202 176.731 174.600 -0.118 0.000 0.986 14 S CA 1.400 59.529 58.200 -0.120 0.000 0.929 14 S CB 0.200 63.306 63.200 -0.155 0.000 0.769 14 S HN 2.366 nan 8.310 nan 0.000 0.529 15 G N 0.245 108.976 108.800 -0.116 0.000 2.144 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 15 G C 0.861 175.715 174.900 -0.076 0.000 0.988 15 G CA 0.115 45.165 45.100 -0.084 0.000 0.659 15 G HN 0.869 nan 8.290 nan 0.000 0.522 16 G N -0.007 108.741 108.800 -0.088 0.000 2.422 16 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.218 16 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.218 16 G C 1.191 176.083 174.900 -0.013 0.000 1.146 16 G CA 1.871 46.923 45.100 -0.080 0.000 0.769 16 G HN 0.886 nan 8.290 nan 0.000 0.547 17 H N 0.520 119.560 119.070 -0.051 0.000 2.353 17 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 17 H C 2.465 177.782 175.328 -0.018 0.000 1.090 17 H CA 1.478 57.516 56.048 -0.018 0.000 1.327 17 H CB -0.265 29.487 29.762 -0.016 0.000 1.383 17 H HN 0.282 nan 8.280 nan 0.000 0.508 18 L N -0.596 120.566 121.223 -0.102 0.000 2.046 18 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 18 L C 2.549 179.332 176.870 -0.144 0.000 1.077 18 L CA 0.964 55.722 54.840 -0.136 0.000 0.747 18 L CB -0.399 41.635 42.059 -0.041 0.000 0.896 18 L HN 0.219 nan 8.230 nan 0.000 0.432 19 V N 0.235 120.084 119.914 -0.109 0.000 2.295 19 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 19 V C 2.822 178.863 176.094 -0.088 0.000 1.049 19 V CA 1.857 64.102 62.300 -0.092 0.000 1.024 19 V CB -0.970 30.801 31.823 -0.087 0.000 0.648 19 V HN 0.489 nan 8.190 nan 0.000 0.447 20 A N -0.157 122.603 122.820 -0.099 0.000 1.917 20 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 20 A C 2.344 179.872 177.584 -0.094 0.000 1.182 20 A CA 2.625 54.619 52.037 -0.073 0.000 0.633 20 A CB -0.535 18.438 19.000 -0.045 0.000 0.819 20 A HN 0.570 nan 8.150 nan 0.000 0.448 21 K N -0.414 119.864 120.400 -0.202 0.000 2.031 21 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 21 K C 2.055 178.609 176.600 -0.076 0.000 1.049 21 K CA 1.458 57.643 56.287 -0.171 0.000 0.939 21 K CB -0.173 32.145 32.500 -0.304 0.000 0.717 21 K HN 0.417 nan 8.250 nan 0.000 0.438 22 K N 0.521 120.874 120.400 -0.078 0.000 2.097 22 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 22 K C 2.080 178.679 176.600 -0.001 0.000 1.049 22 K CA 1.300 57.563 56.287 -0.040 0.000 0.933 22 K CB -0.082 32.386 32.500 -0.054 0.000 0.717 22 K HN 0.165 nan 8.250 nan 0.000 0.442 23 L N 0.155 121.385 121.223 0.012 0.000 2.093 23 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 23 L C 2.507 179.480 176.870 0.172 0.000 1.085 23 L CA 0.993 55.890 54.840 0.094 0.000 0.755 23 L CB -0.431 41.691 42.059 0.105 0.000 0.904 23 L HN 0.178 nan 8.230 nan 0.000 0.435 24 A N -0.175 122.703 122.820 0.097 0.000 1.930 24 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 24 A C 2.151 179.783 177.584 0.080 0.000 1.175 24 A CA 1.391 53.486 52.037 0.096 0.000 0.627 24 A CB -0.318 18.708 19.000 0.043 0.000 0.815 24 A HN 0.416 nan 8.150 nan 0.000 0.443 25 E N -1.217 119.010 120.200 0.046 0.000 2.047 25 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 25 E C 2.031 178.634 176.600 0.006 0.000 0.987 25 E CA 1.028 57.441 56.400 0.022 0.000 0.799 25 E CB -0.384 29.321 29.700 0.008 0.000 0.752 25 E HN 0.784 nan 8.360 nan 0.000 0.449 26 H N -0.170 118.841 119.070 -0.097 0.000 2.265 26 H HA -0.194 4.361 4.556 -0.000 0.000 0.293 26 H C 1.285 176.458 175.328 -0.258 0.000 1.089 26 H CA 1.798 57.709 56.048 -0.229 0.000 1.244 26 H CB -0.074 29.454 29.762 -0.391 0.000 1.355 26 H HN 0.241 nan 8.280 nan 0.000 0.485 27 Y N 0.649 120.954 120.300 0.007 0.000 2.529 27 Y HA 0.038 4.588 4.550 -0.000 0.000 0.290 27 Y C 0.932 176.799 175.900 -0.054 0.000 1.177 27 Y CA 0.447 58.517 58.100 -0.050 0.000 1.305 27 Y CB -0.313 38.167 38.460 0.034 0.000 1.047 27 Y HN 0.303 nan 8.280 nan 0.000 0.522 28 N N 1.398 120.131 118.700 0.056 0.000 2.688 28 N HA -0.213 4.527 4.740 -0.000 0.000 0.258 28 N C -0.801 174.745 175.510 0.061 0.000 1.016 28 N CA 0.947 54.021 53.050 0.040 0.000 0.747 28 N CB -1.274 37.217 38.487 0.007 0.000 0.895 28 N HN 0.624 nan 8.380 nan 0.000 0.543 29 I N -3.464 117.150 120.570 0.073 0.000 3.042 29 I HA 0.800 4.969 4.170 -0.000 0.000 0.310 29 I C -2.358 173.776 176.117 0.028 0.000 1.117 29 I CA -2.455 58.879 61.300 0.055 0.000 1.003 29 I CB 2.210 40.243 38.000 0.055 0.000 1.228 29 I HN -0.209 nan 8.210 nan 0.000 0.443 30 P HA 0.235 nan 4.420 nan 0.000 0.275 30 P C -0.937 176.279 177.300 -0.141 0.000 1.228 30 P CA -0.244 62.813 63.100 -0.072 0.000 0.786 30 P CB 0.770 32.380 31.700 -0.151 0.000 0.927 31 L N 4.412 125.614 121.223 -0.035 0.000 2.264 31 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 31 L C -1.253 175.714 176.870 0.160 0.000 1.039 31 L CA -0.682 54.178 54.840 0.033 0.000 0.829 31 L CB -0.609 41.494 42.059 0.073 0.000 1.211 31 L HN 0.143 nan 8.230 nan 0.000 0.427 32 Y N 2.861 123.279 120.300 0.198 0.000 2.310 32 Y HA 0.708 5.258 4.550 -0.000 0.000 0.326 32 Y C 0.834 176.840 175.900 0.176 0.000 1.151 32 Y CA -0.993 57.208 58.100 0.168 0.000 1.195 32 Y CB 1.495 40.057 38.460 0.170 0.000 1.210 32 Y HN 0.712 nan 8.280 nan 0.000 0.483 33 S N 1.261 117.140 115.700 0.297 0.000 2.732 33 S HA 0.421 4.891 4.470 -0.000 0.000 0.293 33 S C 0.899 175.578 174.600 0.132 0.000 1.159 33 S CA -1.000 57.326 58.200 0.210 0.000 0.847 33 S CB 2.104 65.406 63.200 0.170 0.000 1.169 33 S HN 0.648 nan 8.310 nan 0.000 0.501 34 K N 0.676 121.133 120.400 0.095 0.000 2.020 34 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 34 K C 1.992 178.585 176.600 -0.012 0.000 1.050 34 K CA 2.075 58.377 56.287 0.025 0.000 0.929 34 K CB -0.569 31.927 32.500 -0.007 0.000 0.714 34 K HN 0.792 nan 8.250 nan 0.000 0.443 35 E N 0.666 120.868 120.200 0.003 0.000 2.086 35 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 35 E C 2.202 178.779 176.600 -0.039 0.000 1.012 35 E CA 1.577 57.968 56.400 -0.016 0.000 0.812 35 E CB -0.177 29.525 29.700 0.003 0.000 0.743 35 E HN 0.419 nan 8.360 nan 0.000 0.453 36 L N 0.423 121.632 121.223 -0.024 0.000 2.056 36 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 36 L C 2.432 179.179 176.870 -0.204 0.000 1.078 36 L CA 0.907 55.701 54.840 -0.076 0.000 0.749 36 L CB -0.054 41.999 42.059 -0.010 0.000 0.901 36 L HN 0.221 nan 8.230 nan 0.000 0.433 37 L N -0.778 120.326 121.223 -0.198 0.000 2.217 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 37 L C 2.054 178.773 176.870 -0.252 0.000 1.107 37 L CA 0.659 55.311 54.840 -0.314 0.000 0.783 37 L CB -0.709 41.250 42.059 -0.167 0.000 0.919 37 L HN 0.252 nan 8.230 nan 0.000 0.442 38 D N -0.046 120.258 120.400 -0.160 0.000 2.117 38 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 38 D C 2.121 178.337 176.300 -0.140 0.000 0.987 38 D CA 1.055 54.977 54.000 -0.131 0.000 0.829 38 D CB 0.130 40.875 40.800 -0.092 0.000 0.961 38 D HN 0.185 nan 8.370 nan 0.000 0.460 39 E N 0.129 120.242 120.200 -0.146 0.000 2.016 39 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 39 E C 1.648 178.139 176.600 -0.181 0.000 0.985 39 E CA 0.501 56.820 56.400 -0.136 0.000 0.802 39 E CB -0.053 29.579 29.700 -0.113 0.000 0.762 39 E HN 0.008 nan 8.360 nan 0.000 0.448 40 V N 0.242 119.989 119.914 -0.278 0.000 3.623 40 V HA 0.173 4.293 4.120 -0.000 0.000 0.274 40 V C 0.870 176.736 176.094 -0.381 0.000 1.244 40 V CA 0.953 63.039 62.300 -0.357 0.000 1.182 40 V CB -0.439 31.052 31.823 -0.553 0.000 0.925 40 V HN 0.319 nan 8.190 nan 0.000 0.462 41 A N -0.519 122.134 122.820 -0.279 0.000 2.610 41 A HA 0.358 4.678 4.320 -0.000 0.000 0.290 41 A C 1.172 178.682 177.584 -0.124 0.000 1.001 41 A CA -0.378 51.540 52.037 -0.199 0.000 1.004 41 A CB 0.080 18.953 19.000 -0.211 0.000 1.220 41 A HN 0.393 nan 8.150 nan 0.000 0.507 42 K N 0.460 120.796 120.400 -0.106 0.000 2.505 42 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 42 K C -0.630 175.937 176.600 -0.055 0.000 1.025 42 K CA 0.367 56.610 56.287 -0.073 0.000 1.086 42 K CB 0.132 32.593 32.500 -0.066 0.000 0.840 42 K HN 0.422 nan 8.250 nan 0.000 0.514 78 D N 0.923 121.334 120.400 0.017 0.000 2.123 78 D HA 0.008 4.647 4.640 -0.000 0.000 0.200 78 D C 1.703 177.966 176.300 -0.061 0.000 0.976 78 D CA 1.210 55.205 54.000 -0.009 0.000 0.831 78 D CB 0.044 40.840 40.800 -0.007 0.000 0.974 78 D HN 0.446 nan 8.370 nan 0.000 0.469 79 I N 0.790 121.317 120.570 -0.072 0.000 2.248 79 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 79 I C 2.355 178.345 176.117 -0.211 0.000 1.107 79 I CA 1.260 62.492 61.300 -0.112 0.000 1.373 79 I CB -0.095 37.852 38.000 -0.088 0.000 1.055 79 I HN -0.026 nan 8.210 nan 0.000 0.418 80 A N 0.545 123.191 122.820 -0.291 0.000 1.929 80 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 80 A C 2.249 179.245 177.584 -0.981 0.000 1.176 80 A CA 1.203 52.816 52.037 -0.707 0.000 0.628 80 A CB -0.644 17.933 19.000 -0.705 0.000 0.816 80 A HN 0.382 nan 8.150 nan 0.000 0.444 81 I N -0.636 119.666 120.570 -0.446 0.000 2.315 81 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 81 I C 2.709 178.765 176.117 -0.102 0.000 1.117 81 I CA 1.145 62.330 61.300 -0.192 0.000 1.404 81 I CB -0.315 37.668 38.000 -0.028 0.000 1.071 81 I HN 0.283 nan 8.210 nan 0.000 0.419 82 R N 0.551 120.981 120.500 -0.118 0.000 2.073 82 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 82 R C 2.282 178.574 176.300 -0.014 0.000 1.134 82 R CA 1.359 57.430 56.100 -0.049 0.000 0.952 82 R CB -0.441 29.816 30.300 -0.071 0.000 0.850 82 R HN 0.494 nan 8.270 nan 0.000 0.433 83 Q N -0.288 119.449 119.800 -0.105 0.000 2.119 83 Q HA -0.116 4.223 4.340 -0.000 0.000 0.201 83 Q C 1.905 178.036 176.000 0.218 0.000 0.972 83 Q CA 1.202 57.002 55.803 -0.004 0.000 0.847 83 Q CB -0.061 28.620 28.738 -0.096 0.000 0.903 83 Q HN 0.235 nan 8.270 nan 0.000 0.433 84 F N 1.285 121.275 119.950 0.066 0.000 2.113 84 F HA -0.154 4.372 4.527 -0.000 0.000 0.297 84 F C 2.205 178.050 175.800 0.075 0.000 1.103 84 F CA 1.026 59.062 58.000 0.060 0.000 1.248 84 F CB -1.090 37.907 39.000 -0.005 0.000 0.999 84 F HN 0.149 nan 8.300 nan 0.000 0.475 85 N N 0.300 119.155 118.700 0.258 0.000 2.223 85 N HA -0.242 4.498 4.740 -0.000 0.000 0.185 85 N C 1.799 177.394 175.510 0.143 0.000 1.016 85 N CA 0.975 54.122 53.050 0.162 0.000 0.863 85 N CB -0.658 37.899 38.487 0.117 0.000 0.983 85 N HN 0.227 nan 8.380 nan 0.000 0.429 86 F N 0.832 120.796 119.950 0.024 0.000 2.102 86 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 86 F C 2.033 177.816 175.800 -0.028 0.000 1.105 86 F CA 1.246 59.227 58.000 -0.031 0.000 1.239 86 F CB -0.334 38.614 39.000 -0.087 0.000 0.991 86 F HN 0.030 nan 8.300 nan 0.000 0.474 87 I N 0.050 120.653 120.570 0.056 0.000 2.226 87 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 87 I C 2.617 178.737 176.117 0.004 0.000 1.100 87 I CA 1.429 62.729 61.300 -0.001 0.000 1.374 87 I CB -0.465 37.695 38.000 0.267 0.000 1.057 87 I HN 0.079 nan 8.210 nan 0.000 0.413 88 R N 1.121 121.651 120.500 0.049 0.000 2.083 88 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 88 R C 2.350 178.640 176.300 -0.017 0.000 1.137 88 R CA 1.656 57.781 56.100 0.041 0.000 0.951 88 R CB -0.207 30.126 30.300 0.056 0.000 0.851 88 R HN 0.198 nan 8.270 nan 0.000 0.434 89 K N 0.474 120.824 120.400 -0.084 0.000 1.987 89 K HA -0.234 4.086 4.320 -0.000 0.000 0.216 89 K C 1.753 178.271 176.600 -0.136 0.000 1.051 89 K CA 1.771 57.991 56.287 -0.112 0.000 0.942 89 K CB -0.052 32.358 32.500 -0.151 0.000 0.722 89 K HN -0.023 nan 8.250 nan 0.000 0.444 90 K N 0.263 120.485 120.400 -0.296 0.000 2.074 90 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 90 K C 2.151 178.800 176.600 0.081 0.000 1.048 90 K CA 1.481 57.632 56.287 -0.226 0.000 0.926 90 K CB -0.485 31.669 32.500 -0.577 0.000 0.713 90 K HN 0.356 nan 8.250 nan 0.000 0.444 91 A N 1.899 124.822 122.820 0.171 0.000 1.841 91 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 91 A C 1.967 179.610 177.584 0.098 0.000 1.195 91 A CA 1.712 53.888 52.037 0.231 0.000 0.611 91 A CB -0.323 18.801 19.000 0.207 0.000 0.835 91 A HN 0.265 nan 8.150 nan 0.000 0.443 92 N N -1.066 117.666 118.700 0.054 0.000 2.387 92 N HA 0.027 4.767 4.740 -0.000 0.000 0.176 92 N C 1.606 177.128 175.510 0.019 0.000 1.022 92 N CA 1.213 54.282 53.050 0.031 0.000 0.883 92 N CB 0.004 38.505 38.487 0.024 0.000 1.019 92 N HN 0.664 nan 8.380 nan 0.000 0.435 93 E N 0.385 120.592 120.200 0.011 0.000 2.175 93 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 93 E C 1.079 177.682 176.600 0.006 0.000 0.934 93 E CA 0.156 56.559 56.400 0.005 0.000 0.870 93 E CB 0.161 29.860 29.700 -0.002 0.000 0.838 93 E HN 0.199 nan 8.360 nan 0.000 0.474 94 E N 1.489 121.689 120.200 -0.000 0.000 2.358 94 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 94 E C 0.144 176.761 176.600 0.030 0.000 1.010 94 E CA 0.263 56.666 56.400 0.006 0.000 0.856 94 E CB 0.142 29.831 29.700 -0.020 0.000 0.795 94 E HN -0.029 nan 8.360 nan 0.000 0.504 95 K N 1.151 121.577 120.400 0.042 0.000 3.035 95 K HA -0.211 4.109 4.320 -0.000 0.000 0.262 95 K C -1.069 175.578 176.600 0.079 0.000 1.024 95 K CA 0.504 56.823 56.287 0.053 0.000 0.748 95 K CB -0.900 31.617 32.500 0.029 0.000 1.247 95 K HN 0.289 nan 8.250 nan 0.000 0.482 96 E N 0.179 120.461 120.200 0.136 0.000 2.371 96 E HA 0.170 4.520 4.350 -0.000 0.000 0.257 96 E C -0.214 176.530 176.600 0.240 0.000 1.134 96 E CA -0.233 56.277 56.400 0.184 0.000 0.919 96 E CB 1.069 30.889 29.700 0.200 0.000 1.025 96 E HN 0.140 nan 8.360 nan 0.000 0.438 97 S N 0.987 116.795 115.700 0.180 0.000 2.509 97 S HA 0.662 5.132 4.470 -0.000 0.000 0.297 97 S C -0.698 174.005 174.600 0.172 0.000 1.118 97 S CA -0.693 57.536 58.200 0.048 0.000 1.074 97 S CB 0.305 63.492 63.200 -0.022 0.000 1.038 97 S HN 0.447 nan 8.310 nan 0.000 0.498 98 F N -0.885 118.990 119.950 -0.125 0.000 2.807 98 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 98 F C -1.631 174.080 175.800 -0.149 0.000 1.162 98 F CA -1.394 56.467 58.000 -0.232 0.000 0.910 98 F CB 0.631 39.317 39.000 -0.523 0.000 1.314 98 F HN 0.242 nan 8.300 nan 0.000 0.454 99 V N 2.144 122.065 119.914 0.012 0.000 2.483 99 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 99 V C -0.928 175.298 176.094 0.221 0.000 1.035 99 V CA -0.599 61.723 62.300 0.037 0.000 0.896 99 V CB 1.663 33.508 31.823 0.037 0.000 0.986 99 V HN 0.735 nan 8.190 nan 0.000 0.447 100 I N 4.582 125.307 120.570 0.259 0.000 2.499 100 I HA 0.559 4.728 4.170 -0.000 0.000 0.288 100 I C -0.587 175.691 176.117 0.269 0.000 1.048 100 I CA -0.180 61.342 61.300 0.371 0.000 1.062 100 I CB 1.923 40.256 38.000 0.555 0.000 1.238 100 I HN 0.362 nan 8.210 nan 0.000 0.426 101 V N 8.683 128.752 119.914 0.259 0.000 2.498 101 V HA 0.761 4.881 4.120 -0.000 0.000 0.279 101 V C 1.112 177.374 176.094 0.280 0.000 1.048 101 V CA 0.691 63.134 62.300 0.238 0.000 0.967 101 V CB 0.046 31.996 31.823 0.213 0.000 0.988 101 V HN 1.181 nan 8.190 nan 0.000 0.473 102 G N 4.632 113.622 108.800 0.317 0.000 2.547 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.271 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.271 102 G C 0.293 175.459 174.900 0.443 0.000 1.209 102 G CA 0.042 45.381 45.100 0.398 0.000 0.959 102 G HN 0.959 nan 8.290 nan 0.000 0.563 103 R N -1.959 118.854 120.500 0.521 0.000 3.641 103 R HA -0.218 4.122 4.340 -0.000 0.000 0.286 103 R C 1.288 177.918 176.300 0.551 0.000 1.153 103 R CA 1.419 57.877 56.100 0.596 0.000 0.775 103 R CB -2.774 27.787 30.300 0.434 0.000 1.215 103 R HN 1.995 nan 8.270 nan 0.000 0.474 104 C N -2.548 117.056 119.300 0.507 0.000 4.184 104 C HA -0.287 4.173 4.460 -0.000 0.000 0.295 104 C C 2.337 177.405 174.990 0.131 0.000 1.477 104 C CA 0.879 60.031 59.018 0.222 0.000 2.037 104 C CB -2.407 25.232 27.740 -0.168 0.000 1.282 104 C HN 0.794 nan 8.230 nan 0.000 0.783 105 A N 0.883 123.853 122.820 0.251 0.000 1.933 105 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 105 A C 2.241 179.903 177.584 0.131 0.000 1.175 105 A CA 2.002 54.164 52.037 0.209 0.000 0.628 105 A CB -0.288 18.884 19.000 0.287 0.000 0.814 105 A HN 0.856 nan 8.150 nan 0.000 0.444 106 E N 0.683 120.972 120.200 0.149 0.000 2.204 106 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 106 E C 1.602 178.209 176.600 0.011 0.000 0.989 106 E CA 1.725 58.174 56.400 0.081 0.000 0.824 106 E CB -0.415 29.340 29.700 0.091 0.000 0.756 106 E HN 0.637 nan 8.360 nan 0.000 0.477 107 E N 0.654 120.846 120.200 -0.013 0.000 2.033 107 E HA -0.059 4.290 4.350 -0.000 0.000 0.189 107 E C 2.119 178.646 176.600 -0.122 0.000 0.979 107 E CA 0.944 57.287 56.400 -0.094 0.000 0.802 107 E CB -0.161 29.435 29.700 -0.174 0.000 0.763 107 E HN 0.177 nan 8.360 nan 0.000 0.449 108 I N 0.826 121.300 120.570 -0.160 0.000 2.264 108 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 108 I C 1.714 177.806 176.117 -0.042 0.000 1.111 108 I CA 1.336 62.547 61.300 -0.148 0.000 1.382 108 I CB -0.820 37.096 38.000 -0.140 0.000 1.060 108 I HN 0.251 nan 8.210 nan 0.000 0.418 109 L N -0.333 120.889 121.223 -0.003 0.000 2.848 109 L HA 0.133 4.473 4.340 -0.000 0.000 0.240 109 L C 2.030 178.897 176.870 -0.005 0.000 1.232 109 L CA -0.042 54.808 54.840 0.017 0.000 1.031 109 L CB -0.017 42.069 42.059 0.045 0.000 1.338 109 L HN 0.080 nan 8.230 nan 0.000 0.509 110 S N 0.458 116.146 115.700 -0.021 0.000 2.399 110 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 110 S C 1.267 175.854 174.600 -0.021 0.000 1.022 110 S CA 1.548 59.732 58.200 -0.027 0.000 0.983 110 S CB 0.045 63.219 63.200 -0.043 0.000 0.803 110 S HN 0.511 nan 8.310 nan 0.000 0.480 111 D N 1.048 121.438 120.400 -0.017 0.000 2.615 111 D HA 0.171 4.811 4.640 -0.000 0.000 0.236 111 D C -0.323 175.972 176.300 -0.010 0.000 1.233 111 D CA -0.192 53.800 54.000 -0.013 0.000 0.829 111 D CB -0.289 40.504 40.800 -0.013 0.000 1.024 111 D HN 0.182 nan 8.370 nan 0.000 0.490 112 N N 1.064 119.758 118.700 -0.010 0.000 2.457 112 N HA 0.153 4.893 4.740 -0.000 0.000 0.250 112 N C -1.738 173.761 175.510 -0.018 0.000 0.982 112 N CA -1.586 51.457 53.050 -0.011 0.000 0.941 112 N CB 1.862 40.344 38.487 -0.008 0.000 1.120 112 N HN -0.011 nan 8.380 nan 0.000 0.505 113 P HA -0.015 nan 4.420 nan 0.000 0.234 113 P C -0.314 176.973 177.300 -0.022 0.000 1.167 113 P CA 0.550 63.642 63.100 -0.014 0.000 0.763 113 P CB 0.452 32.145 31.700 -0.012 0.000 0.835 117 S N 3.429 119.121 115.700 -0.014 0.000 2.566 117 S HA 1.018 5.488 4.470 -0.000 0.000 0.298 117 S C -0.528 174.088 174.600 0.027 0.000 1.083 117 S CA -0.215 58.026 58.200 0.067 0.000 0.978 117 S CB 1.905 65.214 63.200 0.180 0.000 1.073 117 S HN 1.783 nan 8.310 nan 0.000 0.491 118 A N 1.480 124.323 122.820 0.039 0.000 2.486 118 A HA 0.766 5.086 4.320 -0.000 0.000 0.300 118 A C -1.608 175.864 177.584 -0.187 0.000 1.048 118 A CA -0.681 51.311 52.037 -0.076 0.000 0.696 118 A CB 1.140 20.069 19.000 -0.119 0.000 1.278 118 A HN 0.981 nan 8.150 nan 0.000 0.405 119 F N 3.547 123.145 119.950 -0.587 0.000 2.449 119 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 119 F C -0.731 174.809 175.800 -0.433 0.000 1.127 119 F CA -0.854 56.667 58.000 -0.798 0.000 0.975 119 F CB 0.947 39.069 39.000 -1.464 0.000 1.146 119 F HN 0.393 nan 8.300 nan 0.000 0.444 120 I N 7.409 127.474 120.570 -0.842 0.000 2.354 120 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 120 I C -0.710 175.014 176.117 -0.654 0.000 0.989 120 I CA -0.617 60.361 61.300 -0.536 0.000 1.188 120 I CB 1.130 38.924 38.000 -0.342 0.000 1.342 120 I HN 0.473 nan 8.210 nan 0.000 0.457 121 L N 4.988 125.995 121.223 -0.360 0.000 2.257 121 L HA 1.012 5.352 4.340 -0.000 0.000 0.257 121 L C 0.355 177.150 176.870 -0.126 0.000 1.033 121 L CA -0.552 54.150 54.840 -0.232 0.000 0.835 121 L CB 1.542 43.548 42.059 -0.087 0.000 1.398 121 L HN 0.660 nan 8.230 nan 0.000 0.429 122 G N -1.509 107.253 108.800 -0.064 0.000 2.690 122 G HA2 0.472 4.432 3.960 -0.000 0.000 0.293 122 G HA3 0.472 4.432 3.960 -0.000 0.000 0.293 122 G C -1.895 172.999 174.900 -0.010 0.000 1.399 122 G CA -0.588 44.487 45.100 -0.042 0.000 0.890 122 G HN 0.674 nan 8.290 nan 0.000 0.485 123 D N 0.050 120.444 120.400 -0.010 0.000 2.488 123 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 123 D C 1.575 177.881 176.300 0.011 0.000 1.138 123 D CA 0.128 54.130 54.000 0.002 0.000 0.873 123 D CB 1.092 41.890 40.800 -0.004 0.000 1.183 123 D HN 0.429 nan 8.370 nan 0.000 0.458 124 K N 2.407 122.821 120.400 0.022 0.000 2.034 124 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 124 K C 1.017 177.631 176.600 0.023 0.000 1.051 124 K CA 2.086 58.391 56.287 0.031 0.000 0.931 124 K CB 0.038 32.559 32.500 0.035 0.000 0.715 124 K HN 0.532 nan 8.250 nan 0.000 0.446 125 D N -0.355 120.055 120.400 0.015 0.000 2.117 125 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 125 D C 1.872 178.174 176.300 0.003 0.000 0.987 125 D CA 1.649 55.655 54.000 0.010 0.000 0.829 125 D CB -0.604 40.200 40.800 0.007 0.000 0.961 125 D HN 0.304 nan 8.370 nan 0.000 0.460 126 T N 1.125 115.677 114.554 -0.003 0.000 2.684 126 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 126 T C 1.866 176.554 174.700 -0.020 0.000 1.036 126 T CA 1.208 63.300 62.100 -0.014 0.000 1.148 126 T CB -0.097 68.760 68.868 -0.020 0.000 0.863 126 T HN 0.199 nan 8.240 nan 0.000 0.436 127 K N 0.615 121.006 120.400 -0.015 0.000 2.032 127 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 127 K C 2.626 179.220 176.600 -0.009 0.000 1.048 127 K CA 1.597 57.872 56.287 -0.021 0.000 0.927 127 K CB -0.526 31.976 32.500 0.003 0.000 0.712 127 K HN 0.265 nan 8.250 nan 0.000 0.441 128 T N 1.455 116.016 114.554 0.012 0.000 2.684 128 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 128 T C 1.801 176.506 174.700 0.010 0.000 1.036 128 T CA 1.581 63.694 62.100 0.023 0.000 1.148 128 T CB -0.106 68.778 68.868 0.027 0.000 0.863 128 T HN 0.171 nan 8.240 nan 0.000 0.436 129 K N 0.488 120.888 120.400 -0.001 0.000 2.097 129 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 129 K C 2.437 179.027 176.600 -0.017 0.000 1.050 129 K CA 0.784 57.068 56.287 -0.006 0.000 0.938 129 K CB -0.081 32.414 32.500 -0.007 0.000 0.718 129 K HN 0.149 nan 8.250 nan 0.000 0.442 130 R N 0.446 120.926 120.500 -0.033 0.000 2.075 130 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 130 R C 0.449 176.710 176.300 -0.064 0.000 1.126 130 R CA 0.806 56.872 56.100 -0.056 0.000 0.963 130 R CB -0.042 30.209 30.300 -0.081 0.000 0.858 130 R HN -0.053 nan 8.270 nan 0.000 0.435 134 R N 0.825 121.315 120.500 -0.016 0.000 2.096 134 R HA -0.108 4.232 4.340 -0.000 0.000 0.240 134 R C 1.334 177.635 176.300 0.003 0.000 1.139 134 R CA 1.787 57.877 56.100 -0.017 0.000 0.952 134 R CB -0.099 30.174 30.300 -0.044 0.000 0.854 134 R HN 0.251 nan 8.270 nan 0.000 0.436 135 E N -0.776 119.435 120.200 0.019 0.000 2.474 135 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 135 E C 0.734 177.350 176.600 0.027 0.000 1.039 135 E CA 0.463 56.885 56.400 0.037 0.000 0.881 135 E CB 0.699 30.444 29.700 0.076 0.000 0.970 135 E HN 0.470 nan 8.360 nan 0.000 0.486 136 G N 2.251 111.062 108.800 0.019 0.000 2.350 136 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.298 136 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.298 136 G C 0.353 175.264 174.900 0.018 0.000 1.037 136 G CA 0.687 45.796 45.100 0.014 0.000 1.074 136 G HN 0.280 nan 8.290 nan 0.000 0.511 137 V N -2.852 117.076 119.914 0.024 0.000 3.074 137 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 137 V C 0.348 176.456 176.094 0.023 0.000 1.117 137 V CA -0.708 61.606 62.300 0.025 0.000 1.014 137 V CB 2.118 33.962 31.823 0.035 0.000 1.057 137 V HN 0.488 nan 8.190 nan 0.000 0.438 138 D N 0.212 120.624 120.400 0.020 0.000 2.384 138 D HA 0.094 4.734 4.640 -0.000 0.000 0.244 138 D C 0.957 177.272 176.300 0.024 0.000 1.251 138 D CA 0.385 54.396 54.000 0.019 0.000 0.961 138 D CB 0.755 41.564 40.800 0.015 0.000 1.116 138 D HN 0.873 nan 8.370 nan 0.000 0.484 139 E N -0.006 120.207 120.200 0.021 0.000 2.070 139 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 139 E C 1.630 178.247 176.600 0.028 0.000 1.004 139 E CA 1.559 57.974 56.400 0.024 0.000 0.805 139 E CB 0.078 29.790 29.700 0.020 0.000 0.744 139 E HN 0.458 nan 8.360 nan 0.000 0.451 140 K N -0.324 120.089 120.400 0.023 0.000 1.991 140 K HA -0.157 4.162 4.320 -0.000 0.000 0.212 140 K C 2.503 179.118 176.600 0.025 0.000 1.049 140 K CA 2.081 58.381 56.287 0.021 0.000 0.932 140 K CB -0.541 31.968 32.500 0.016 0.000 0.717 140 K HN 0.330 nan 8.250 nan 0.000 0.441 141 T N -0.425 114.143 114.554 0.024 0.000 2.788 141 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 141 T C 2.108 176.833 174.700 0.043 0.000 1.044 141 T CA 1.162 63.277 62.100 0.026 0.000 1.139 141 T CB -0.382 68.499 68.868 0.022 0.000 0.867 141 T HN 0.196 nan 8.240 nan 0.000 0.454 142 A N 1.863 124.716 122.820 0.055 0.000 1.883 142 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 142 A C 2.503 180.145 177.584 0.096 0.000 1.186 142 A CA 1.729 53.818 52.037 0.086 0.000 0.624 142 A CB -1.050 17.994 19.000 0.073 0.000 0.822 142 A HN 0.564 nan 8.150 nan 0.000 0.444 143 L N -0.277 120.987 121.223 0.068 0.000 2.083 143 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 143 L C 1.017 177.919 176.870 0.055 0.000 1.083 143 L CA 0.370 55.250 54.840 0.066 0.000 0.752 143 L CB -0.692 41.396 42.059 0.048 0.000 0.899 143 L HN 0.368 nan 8.230 nan 0.000 0.433 154 K N 1.062 120.997 120.400 -0.776 0.000 2.026 154 K HA -0.011 4.308 4.320 -0.000 0.000 0.208 154 K C 1.514 178.086 176.600 -0.048 0.000 1.048 154 K CA 1.816 57.795 56.287 -0.513 0.000 0.929 154 K CB -0.052 32.227 32.500 -0.368 0.000 0.713 154 K HN 0.001 nan 8.250 nan 0.000 0.439 155 V N 0.941 120.834 119.914 -0.034 0.000 2.287 155 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 155 V C 2.144 178.328 176.094 0.151 0.000 1.053 155 V CA 2.039 64.372 62.300 0.056 0.000 1.027 155 V CB -0.607 31.224 31.823 0.014 0.000 0.646 155 V HN 0.420 nan 8.190 nan 0.000 0.447 156 Y N 0.354 120.702 120.300 0.081 0.000 2.089 156 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 156 Y C 2.753 178.873 175.900 0.366 0.000 1.139 156 Y CA 2.337 60.566 58.100 0.215 0.000 1.123 156 Y CB -0.840 37.739 38.460 0.198 0.000 0.980 156 Y HN 0.382 nan 8.280 nan 0.000 0.493 157 H N 0.157 119.293 119.070 0.109 0.000 2.319 157 H HA -0.161 4.394 4.556 -0.000 0.000 0.299 157 H C 1.353 176.731 175.328 0.085 0.000 1.092 157 H CA 2.099 58.204 56.048 0.096 0.000 1.302 157 H CB -0.141 29.821 29.762 0.333 0.000 1.373 157 H HN 0.385 nan 8.280 nan 0.000 0.497 158 N N 0.091 118.913 118.700 0.203 0.000 2.409 158 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 158 N C 1.714 177.230 175.510 0.011 0.000 1.032 158 N CA 0.349 53.471 53.050 0.120 0.000 0.898 158 N CB -0.633 37.961 38.487 0.178 0.000 0.971 158 N HN 0.283 nan 8.380 nan 0.000 0.441 159 F N 0.774 120.638 119.950 -0.144 0.000 2.051 159 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 159 F C 1.631 177.234 175.800 -0.329 0.000 1.122 159 F CA 1.523 59.358 58.000 -0.274 0.000 1.201 159 F CB -0.455 38.286 39.000 -0.432 0.000 0.978 159 F HN -0.040 nan 8.300 nan 0.000 0.472 160 Y N -0.552 119.642 120.300 -0.178 0.000 2.395 160 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 160 Y C 1.368 177.064 175.900 -0.341 0.000 1.123 160 Y CA -0.079 57.858 58.100 -0.271 0.000 1.227 160 Y CB -0.741 37.655 38.460 -0.107 0.000 1.012 160 Y HN -0.048 nan 8.280 nan 0.000 0.552 161 C N -0.008 119.141 119.300 -0.252 0.000 2.399 161 C HA 0.220 4.680 4.460 -0.000 0.000 0.348 161 C C 1.536 176.407 174.990 -0.198 0.000 1.183 161 C CA -0.876 57.967 59.018 -0.291 0.000 2.023 161 C CB 1.657 29.075 27.740 -0.536 0.000 2.361 161 C HN 0.428 nan 8.230 nan 0.000 0.521 162 E N 0.640 120.753 120.200 -0.145 0.000 2.190 162 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 162 E C 0.945 177.514 176.600 -0.051 0.000 0.978 162 E CA 0.515 56.858 56.400 -0.095 0.000 0.839 162 E CB 0.056 29.705 29.700 -0.086 0.000 0.787 162 E HN 0.790 nan 8.360 nan 0.000 0.473 163 S N 1.184 116.858 115.700 -0.042 0.000 2.593 163 S HA 0.175 4.645 4.470 -0.000 0.000 0.269 163 S C 0.025 174.704 174.600 0.132 0.000 1.334 163 S CA -0.548 57.657 58.200 0.010 0.000 1.015 163 S CB 1.040 64.230 63.200 -0.017 0.000 0.912 163 S HN -0.062 nan 8.310 nan 0.000 0.541 164 K N 1.022 121.477 120.400 0.092 0.000 2.211 164 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 164 K C -0.653 175.992 176.600 0.076 0.000 1.024 164 K CA -0.431 55.942 56.287 0.143 0.000 0.887 164 K CB 0.797 33.340 32.500 0.072 0.000 1.084 164 K HN 0.732 nan 8.250 nan 0.000 0.463 165 W N 2.723 123.988 121.300 -0.059 0.000 2.435 165 W HA -0.053 4.607 4.660 -0.000 0.000 0.337 165 W C 1.129 177.492 176.519 -0.260 0.000 1.300 165 W CA 2.331 59.500 57.345 -0.294 0.000 1.298 165 W CB 0.099 29.502 29.460 -0.094 0.000 1.217 165 W HN 0.970 nan 8.180 nan 0.000 0.565 166 G N 3.423 111.508 108.800 -1.190 0.000 2.199 166 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 166 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 166 G C -0.034 174.487 174.900 -0.632 0.000 0.982 166 G CA 0.186 44.397 45.100 -1.482 0.000 0.632 166 G HN 0.684 nan 8.290 nan 0.000 0.529 167 D N 0.213 120.432 120.400 -0.302 0.000 2.256 167 D HA 0.565 5.205 4.640 -0.000 0.000 0.250 167 D C 1.889 178.142 176.300 -0.079 0.000 1.093 167 D CA 0.705 54.613 54.000 -0.153 0.000 0.882 167 D CB 1.090 41.830 40.800 -0.100 0.000 1.185 167 D HN 0.282 nan 8.370 nan 0.000 0.437 168 S N 3.483 119.160 115.700 -0.039 0.000 2.400 168 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 168 S C 1.734 176.338 174.600 0.006 0.000 1.025 168 S CA 0.787 59.001 58.200 0.023 0.000 0.993 168 S CB -0.193 63.011 63.200 0.005 0.000 0.808 168 S HN 0.548 nan 8.310 nan 0.000 0.478 169 R N 0.845 121.316 120.500 -0.048 0.000 2.237 169 R HA 0.055 4.395 4.340 -0.000 0.000 0.219 169 R C 2.042 178.254 176.300 -0.147 0.000 1.080 169 R CA 1.481 57.539 56.100 -0.069 0.000 0.995 169 R CB -0.703 29.563 30.300 -0.057 0.000 0.875 169 R HN 0.485 nan 8.270 nan 0.000 0.462 170 T N -0.440 113.943 114.554 -0.285 0.000 3.035 170 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 170 T C -0.215 174.030 174.700 -0.759 0.000 1.109 170 T CA 1.070 62.821 62.100 -0.581 0.000 1.119 170 T CB -0.025 68.297 68.868 -0.910 0.000 0.900 170 T HN 0.103 nan 8.240 nan 0.000 0.503 171 Y N -0.177 120.075 120.300 -0.081 0.000 2.634 171 Y HA 0.419 4.969 4.550 -0.000 0.000 0.340 171 Y C 0.734 176.587 175.900 -0.078 0.000 1.058 171 Y CA -1.545 56.513 58.100 -0.070 0.000 1.081 171 Y CB 1.060 39.480 38.460 -0.067 0.000 1.295 171 Y HN -0.222 nan 8.280 nan 0.000 0.487 172 D N 0.556 120.982 120.400 0.043 0.000 2.213 172 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 172 D C -0.020 176.176 176.300 -0.175 0.000 0.961 172 D CA 1.527 55.476 54.000 -0.086 0.000 0.853 172 D CB 0.619 41.278 40.800 -0.235 0.000 0.967 172 D HN 0.357 nan 8.370 nan 0.000 0.496 173 I N 0.205 120.671 120.570 -0.173 0.000 2.656 173 I HA 0.292 4.461 4.170 -0.000 0.000 0.292 173 I C -0.997 175.073 176.117 -0.078 0.000 1.144 173 I CA -0.737 60.464 61.300 -0.165 0.000 1.038 173 I CB 2.733 40.565 38.000 -0.279 0.000 1.244 173 I HN -0.212 nan 8.210 nan 0.000 0.420 174 C N 6.220 125.490 119.300 -0.049 0.000 2.498 174 C HA 0.737 5.197 4.460 -0.000 0.000 0.316 174 C C -0.197 174.764 174.990 -0.049 0.000 1.209 174 C CA -0.635 58.355 59.018 -0.047 0.000 1.518 174 C CB 1.057 28.798 27.740 0.001 0.000 2.147 174 C HN 0.558 nan 8.230 nan 0.000 0.483 175 I N 2.224 122.748 120.570 -0.077 0.000 2.569 175 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 175 I C -0.354 175.713 176.117 -0.083 0.000 1.088 175 I CA -0.485 60.773 61.300 -0.071 0.000 1.047 175 I CB 1.705 39.658 38.000 -0.078 0.000 1.237 175 I HN 0.553 nan 8.210 nan 0.000 0.421 176 K N 6.828 127.195 120.400 -0.055 0.000 2.253 176 K HA 0.555 4.875 4.320 -0.000 0.000 0.277 176 K C -0.893 175.676 176.600 -0.051 0.000 1.053 176 K CA -0.468 55.788 56.287 -0.052 0.000 0.892 176 K CB 0.899 33.383 32.500 -0.026 0.000 1.102 176 K HN 0.540 nan 8.250 nan 0.000 0.469 177 I N 4.069 124.600 120.570 -0.064 0.000 2.371 177 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 177 I C 0.993 177.085 176.117 -0.042 0.000 1.028 177 I CA 0.484 61.750 61.300 -0.056 0.000 1.345 177 I CB 1.432 39.390 38.000 -0.070 0.000 1.407 177 I HN 1.050 nan 8.210 nan 0.000 0.501 178 G N 5.022 113.803 108.800 -0.033 0.000 4.259 178 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.131 178 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.131 178 G C 0.875 175.764 174.900 -0.019 0.000 2.033 178 G CA -0.442 44.644 45.100 -0.023 0.000 0.934 178 G HN 0.451 nan 8.290 nan 0.000 0.285 179 K N 0.403 120.793 120.400 -0.016 0.000 2.152 179 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 179 K C 1.163 177.753 176.600 -0.017 0.000 1.048 179 K CA 1.696 57.975 56.287 -0.014 0.000 0.933 179 K CB -0.011 32.482 32.500 -0.011 0.000 0.721 179 K HN 0.630 nan 8.250 nan 0.000 0.447 180 V N -0.813 119.088 119.914 -0.022 0.000 3.126 180 V HA 0.354 4.474 4.120 -0.000 0.000 0.314 180 V C -1.034 175.041 176.094 -0.031 0.000 1.138 180 V CA -1.336 60.949 62.300 -0.025 0.000 1.034 180 V CB 1.895 33.702 31.823 -0.025 0.000 1.075 180 V HN 0.114 nan 8.190 nan 0.000 0.442 181 D N 0.485 120.866 120.400 -0.031 0.000 2.437 181 D HA 0.406 5.046 4.640 -0.000 0.000 0.259 181 D C 1.026 177.300 176.300 -0.042 0.000 1.118 181 D CA -0.355 53.624 54.000 -0.035 0.000 1.017 181 D CB 1.449 42.231 40.800 -0.030 0.000 1.120 181 D HN 0.256 nan 8.370 nan 0.000 0.541 182 V N 0.498 120.385 119.914 -0.045 0.000 2.392 182 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 182 V C 1.567 177.629 176.094 -0.054 0.000 1.059 182 V CA 2.156 64.424 62.300 -0.053 0.000 1.051 182 V CB -0.624 31.168 31.823 -0.052 0.000 0.658 182 V HN 0.555 nan 8.190 nan 0.000 0.455 183 D N -0.300 120.071 120.400 -0.047 0.000 2.144 183 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 183 D C 2.299 178.566 176.300 -0.054 0.000 0.978 183 D CA 1.693 55.663 54.000 -0.051 0.000 0.833 183 D CB -0.346 40.429 40.800 -0.042 0.000 0.961 183 D HN 0.409 nan 8.370 nan 0.000 0.470 184 T N 0.919 115.446 114.554 -0.046 0.000 2.674 184 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 184 T C 2.065 176.738 174.700 -0.046 0.000 1.039 184 T CA 1.674 63.749 62.100 -0.042 0.000 1.150 184 T CB -0.427 68.421 68.868 -0.033 0.000 0.864 184 T HN 0.185 nan 8.240 nan 0.000 0.427 185 A N 1.588 124.378 122.820 -0.050 0.000 1.884 185 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 185 A C 2.566 180.114 177.584 -0.059 0.000 1.197 185 A CA 2.532 54.535 52.037 -0.057 0.000 0.637 185 A CB -1.524 17.434 19.000 -0.070 0.000 0.827 185 A HN 0.513 nan 8.150 nan 0.000 0.450 186 T N 0.229 114.743 114.554 -0.067 0.000 2.720 186 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 186 T C 0.749 175.393 174.700 -0.094 0.000 1.037 186 T CA 1.245 63.299 62.100 -0.077 0.000 1.144 186 T CB -0.476 68.340 68.868 -0.086 0.000 0.864 186 T HN 0.499 nan 8.240 nan 0.000 0.444 190 I N 1.757 122.357 120.570 0.049 0.000 2.315 190 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 190 I C 2.429 178.607 176.117 0.101 0.000 1.117 190 I CA 1.596 62.941 61.300 0.074 0.000 1.404 190 I CB -0.174 37.696 38.000 -0.217 0.000 1.071 190 I HN 0.170 nan 8.210 nan 0.000 0.419 191 K N 0.518 120.952 120.400 0.057 0.000 2.044 191 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 191 K C 2.329 178.981 176.600 0.086 0.000 1.049 191 K CA 1.922 58.243 56.287 0.057 0.000 0.927 191 K CB -0.377 32.145 32.500 0.038 0.000 0.713 191 K HN 0.227 nan 8.250 nan 0.000 0.443 192 Y N 1.128 121.436 120.300 0.013 0.000 2.070 192 Y HA -0.264 4.285 4.550 -0.000 0.000 0.280 192 Y C 1.892 177.802 175.900 0.018 0.000 1.148 192 Y CA 2.107 60.214 58.100 0.012 0.000 1.125 192 Y CB -0.125 38.340 38.460 0.008 0.000 0.975 192 Y HN 0.045 nan 8.280 nan 0.000 0.492 193 I N 0.075 120.821 120.570 0.295 0.000 2.142 193 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 193 I C 1.708 177.880 176.117 0.093 0.000 1.078 193 I CA 1.759 63.171 61.300 0.186 0.000 1.343 193 I CB -0.504 37.586 38.000 0.151 0.000 1.046 193 I HN 0.223 nan 8.210 nan 0.000 0.405 194 D N 0.249 120.727 120.400 0.130 0.000 2.351 194 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 194 D C 1.960 178.274 176.300 0.023 0.000 0.968 194 D CA 1.229 55.289 54.000 0.101 0.000 0.899 194 D CB -0.099 40.780 40.800 0.131 0.000 0.907 194 D HN 0.335 nan 8.370 nan 0.000 0.514 195 S N -0.840 114.843 115.700 -0.029 0.000 2.582 195 S HA 0.198 4.668 4.470 -0.000 0.000 0.234 195 S C 0.826 175.360 174.600 -0.109 0.000 0.961 195 S CA -0.639 57.518 58.200 -0.071 0.000 0.953 195 S CB 0.630 63.773 63.200 -0.096 0.000 0.800 195 S HN -0.057 nan 8.310 nan 0.000 0.471 196 R N 0.000 120.441 120.500 -0.098 0.000 2.786 196 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 196 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 196 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535