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 2hzs_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKSAVIFVER ATPATLTELK DALSNSILSV RDPWSIDFRT YRCSIKNLPA DATA SEQUENCE DVSKLMYSIT FHHHGRQTVL IKDNSAMVTT AAAADIPPAL VFNGSSTGVP DATA SEQUENCE ESIDTILSSK LSNIWMQRQL IKGDAGETLI LDGLTVRLVN LFSSTGFKGL DATA SEQUENCE LIELQADEAG EFETKIAGIE GHLAEIRAKE YKTSSDSLXX XXXNEICDLA DATA SEQUENCE YQYVRALE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.753 174.900 -0.245 0.000 0.946 2 G CA 0.000 44.994 45.100 -0.176 0.000 0.502 3 K N -0.527 119.650 120.400 -0.372 0.000 2.512 3 K HA 0.891 5.212 4.320 0.001 0.000 0.263 3 K C -0.535 175.792 176.600 -0.454 0.000 0.966 3 K CA -0.625 55.328 56.287 -0.557 0.000 0.851 3 K CB 1.958 33.774 32.500 -1.140 0.000 1.395 3 K HN 1.355 nan 8.250 nan 0.000 0.440 4 S N -1.051 114.533 115.700 -0.194 0.000 2.615 4 S HA 0.893 5.363 4.470 0.001 0.000 0.269 4 S C -1.614 173.173 174.600 0.312 0.000 1.161 4 S CA -0.782 57.504 58.200 0.143 0.000 0.817 4 S CB 2.113 65.344 63.200 0.051 0.000 1.131 4 S HN 0.816 nan 8.310 nan 0.000 0.467 5 A N 0.438 123.402 122.820 0.241 0.000 2.589 5 A HA 0.738 5.059 4.320 0.001 0.000 0.296 5 A C -1.585 176.001 177.584 0.003 0.000 1.062 5 A CA -0.697 51.411 52.037 0.119 0.000 0.686 5 A CB 1.476 20.521 19.000 0.075 0.000 1.282 5 A HN 1.394 nan 8.150 nan 0.000 0.404 6 V N 2.175 122.049 119.914 -0.065 0.000 2.487 6 V HA 0.560 4.681 4.120 0.001 0.000 0.298 6 V C -0.953 175.069 176.094 -0.120 0.000 1.028 6 V CA -0.301 61.897 62.300 -0.170 0.000 0.860 6 V CB 1.407 33.009 31.823 -0.368 0.000 0.991 6 V HN 0.685 nan 8.190 nan 0.000 0.427 7 I N 5.435 125.943 120.570 -0.104 0.000 2.406 7 I HA 0.451 4.622 4.170 0.001 0.000 0.290 7 I C -0.805 175.319 176.117 0.013 0.000 0.999 7 I CA -0.232 61.020 61.300 -0.080 0.000 1.124 7 I CB 1.549 39.437 38.000 -0.187 0.000 1.289 7 I HN 0.535 nan 8.210 nan 0.000 0.441 8 F N 7.706 127.582 119.950 -0.123 0.000 2.402 8 F HA 0.557 5.084 4.527 0.001 0.000 0.355 8 F C -0.509 175.265 175.800 -0.044 0.000 1.123 8 F CA -1.195 56.740 58.000 -0.109 0.000 1.021 8 F CB 1.138 40.052 39.000 -0.143 0.000 1.160 8 F HN 0.093 nan 8.300 nan 0.000 0.451 9 V N 7.685 127.323 119.914 -0.459 0.000 2.313 9 V HA 0.078 4.198 4.120 0.001 0.000 0.252 9 V C 1.062 176.679 176.094 -0.794 0.000 1.112 9 V CA -0.101 61.940 62.300 -0.431 0.000 0.984 9 V CB 0.351 32.070 31.823 -0.174 0.000 1.157 9 V HN 0.868 nan 8.190 nan 0.000 0.493 10 E N 4.631 124.317 120.200 -0.856 0.000 2.012 10 E HA -0.145 4.206 4.350 0.001 0.000 0.197 10 E C 1.144 177.555 176.600 -0.314 0.000 1.007 10 E CA 1.368 57.345 56.400 -0.706 0.000 0.816 10 E CB 0.169 29.646 29.700 -0.372 0.000 0.762 10 E HN 0.490 nan 8.360 nan 0.000 0.451 11 R N 0.821 121.214 120.500 -0.179 0.000 2.309 11 R HA 0.512 4.852 4.340 0.001 0.000 0.331 11 R C -0.600 175.681 176.300 -0.032 0.000 1.116 11 R CA 0.479 56.535 56.100 -0.073 0.000 0.970 11 R CB 0.121 30.390 30.300 -0.052 0.000 1.024 11 R HN 0.272 nan 8.270 nan 0.000 0.472 12 A N 1.358 124.200 122.820 0.037 0.000 2.515 12 A HA 0.595 4.916 4.320 0.001 0.000 0.292 12 A C -0.648 177.037 177.584 0.167 0.000 1.065 12 A CA -0.640 51.449 52.037 0.087 0.000 0.641 12 A CB 1.506 20.560 19.000 0.090 0.000 1.306 12 A HN 0.542 nan 8.150 nan 0.000 0.441 13 T N -2.585 111.954 114.554 -0.026 0.000 2.887 13 T HA 0.707 5.057 4.350 0.001 0.000 0.292 13 T C -2.564 171.733 174.700 -0.672 0.000 1.087 13 T CA -1.628 60.249 62.100 -0.373 0.000 1.009 13 T CB 1.572 70.311 68.868 -0.214 0.000 1.203 13 T HN 0.177 nan 8.240 nan 0.000 0.518 14 P HA -0.067 nan 4.420 nan 0.000 0.219 14 P C 1.372 178.532 177.300 -0.232 0.000 1.144 14 P CA 1.448 64.167 63.100 -0.635 0.000 0.806 14 P CB -0.183 31.287 31.700 -0.384 0.000 0.771 15 A N -1.370 121.335 122.820 -0.191 0.000 1.970 15 A HA -0.092 4.228 4.320 0.001 0.000 0.216 15 A C 2.117 179.670 177.584 -0.052 0.000 1.170 15 A CA 1.711 53.694 52.037 -0.089 0.000 0.645 15 A CB -1.671 17.284 19.000 -0.075 0.000 0.816 15 A HN 0.129 nan 8.150 nan 0.000 0.447 16 T N 0.756 115.277 114.554 -0.055 0.000 2.714 16 T HA -0.254 4.097 4.350 0.001 0.000 0.268 16 T C 1.776 176.482 174.700 0.010 0.000 1.036 16 T CA 1.566 63.659 62.100 -0.011 0.000 1.148 16 T CB -0.573 68.301 68.868 0.010 0.000 0.856 16 T HN 0.438 nan 8.240 nan 0.000 0.462 17 L N 0.573 121.810 121.223 0.025 0.000 1.971 17 L HA -0.219 4.122 4.340 0.001 0.000 0.215 17 L C 2.611 179.499 176.870 0.030 0.000 1.072 17 L CA 1.910 56.778 54.840 0.048 0.000 0.758 17 L CB -0.844 41.259 42.059 0.073 0.000 0.889 17 L HN 0.269 nan 8.230 nan 0.000 0.433 18 T N -0.518 114.047 114.554 0.018 0.000 2.746 18 T HA -0.214 4.136 4.350 0.001 0.000 0.267 18 T C 1.596 176.297 174.700 0.002 0.000 1.039 18 T CA 1.711 63.817 62.100 0.011 0.000 1.142 18 T CB -0.325 68.545 68.868 0.004 0.000 0.866 18 T HN 0.468 nan 8.240 nan 0.000 0.444 19 E N 0.612 120.812 120.200 -0.001 0.000 2.097 19 E HA -0.152 4.198 4.350 0.001 0.000 0.196 19 E C 2.097 178.696 176.600 -0.002 0.000 1.000 19 E CA 1.005 57.404 56.400 -0.001 0.000 0.804 19 E CB -0.273 29.427 29.700 -0.000 0.000 0.740 19 E HN 0.246 nan 8.360 nan 0.000 0.454 20 L N 1.392 122.614 121.223 -0.001 0.000 2.240 20 L HA -0.082 4.259 4.340 0.001 0.000 0.211 20 L C 2.138 178.988 176.870 -0.033 0.000 1.106 20 L CA 1.605 56.439 54.840 -0.010 0.000 0.793 20 L CB -0.188 41.870 42.059 -0.002 0.000 0.927 20 L HN -0.100 nan 8.230 nan 0.000 0.446 21 K N -0.676 119.716 120.400 -0.014 0.000 2.097 21 K HA -0.178 4.143 4.320 0.001 0.000 0.206 21 K C 1.393 177.971 176.600 -0.036 0.000 1.049 21 K CA 1.776 58.054 56.287 -0.014 0.000 0.933 21 K CB -0.079 32.427 32.500 0.010 0.000 0.717 21 K HN 0.408 nan 8.250 nan 0.000 0.442 22 D N 0.252 120.633 120.400 -0.032 0.000 2.194 22 D HA -0.055 4.585 4.640 0.001 0.000 0.204 22 D C 1.590 177.854 176.300 -0.061 0.000 0.964 22 D CA 0.930 54.909 54.000 -0.035 0.000 0.846 22 D CB 0.016 40.806 40.800 -0.017 0.000 0.962 22 D HN 0.316 nan 8.370 nan 0.000 0.490 23 A N 0.347 123.120 122.820 -0.080 0.000 2.248 23 A HA -0.014 4.307 4.320 0.001 0.000 0.210 23 A C 1.947 179.330 177.584 -0.335 0.000 1.174 23 A CA 0.620 52.584 52.037 -0.122 0.000 0.750 23 A CB -0.399 18.570 19.000 -0.052 0.000 0.780 23 A HN 0.207 nan 8.150 nan 0.000 0.478 24 L N -2.186 118.882 121.223 -0.258 0.000 2.817 24 L HA 0.108 4.449 4.340 0.001 0.000 0.248 24 L C 2.258 179.054 176.870 -0.124 0.000 1.133 24 L CA 0.540 55.221 54.840 -0.264 0.000 0.935 24 L CB 0.066 41.997 42.059 -0.212 0.000 1.266 24 L HN 0.353 nan 8.230 nan 0.000 0.535 25 S N 0.904 116.554 115.700 -0.083 0.000 2.413 25 S HA -0.285 4.185 4.470 0.001 0.000 0.237 25 S C 1.329 175.910 174.600 -0.032 0.000 1.044 25 S CA 1.853 60.027 58.200 -0.043 0.000 1.024 25 S CB -0.357 62.826 63.200 -0.028 0.000 0.829 25 S HN 0.587 nan 8.310 nan 0.000 0.475 26 N N -0.695 117.983 118.700 -0.036 0.000 2.376 26 N HA 0.216 4.957 4.740 0.001 0.000 0.249 26 N C -0.026 175.475 175.510 -0.014 0.000 1.140 26 N CA 0.077 53.117 53.050 -0.016 0.000 0.870 26 N CB 0.114 38.599 38.487 -0.003 0.000 1.124 26 N HN 0.226 nan 8.380 nan 0.000 0.505 27 S N -0.632 115.051 115.700 -0.028 0.000 2.617 27 S HA 0.248 4.719 4.470 0.001 0.000 0.278 27 S C 0.481 175.072 174.600 -0.016 0.000 1.082 27 S CA -0.455 57.734 58.200 -0.019 0.000 1.228 27 S CB 0.809 63.987 63.200 -0.037 0.000 1.130 27 S HN 0.183 nan 8.310 nan 0.000 0.621 28 I N 2.019 122.577 120.570 -0.021 0.000 3.060 28 I HA 0.101 4.271 4.170 0.001 0.000 0.285 28 I C 1.005 177.121 176.117 -0.001 0.000 1.190 28 I CA 0.313 61.606 61.300 -0.010 0.000 1.363 28 I CB 0.620 38.614 38.000 -0.010 0.000 1.396 28 I HN 0.196 nan 8.210 nan 0.000 0.607 29 L N 2.806 124.033 121.223 0.005 0.000 2.603 29 L HA 0.208 4.549 4.340 0.001 0.000 0.189 29 L C 0.347 177.224 176.870 0.012 0.000 1.082 29 L CA 0.704 55.549 54.840 0.008 0.000 0.921 29 L CB 0.245 42.310 42.059 0.009 0.000 1.694 29 L HN 0.837 nan 8.230 nan 0.000 0.491 30 S N -1.535 114.174 115.700 0.015 0.000 2.625 30 S HA 0.783 5.254 4.470 0.001 0.000 0.271 30 S C -1.329 173.288 174.600 0.028 0.000 1.161 30 S CA -0.519 57.693 58.200 0.021 0.000 0.820 30 S CB 1.794 65.006 63.200 0.020 0.000 1.137 30 S HN -0.036 nan 8.310 nan 0.000 0.470 31 V N 1.414 121.349 119.914 0.035 0.000 2.482 31 V HA 0.559 4.680 4.120 0.001 0.000 0.295 31 V C 0.282 176.411 176.094 0.057 0.000 1.026 31 V CA -0.628 61.701 62.300 0.049 0.000 0.856 31 V CB 1.348 33.202 31.823 0.051 0.000 1.001 31 V HN 0.948 nan 8.190 nan 0.000 0.424 32 R N 2.054 122.594 120.500 0.067 0.000 2.571 32 R HA 0.310 4.651 4.340 0.001 0.000 0.259 32 R C -0.179 176.182 176.300 0.101 0.000 1.226 32 R CA -0.766 55.379 56.100 0.076 0.000 1.157 32 R CB 0.553 30.897 30.300 0.073 0.000 1.220 32 R HN 0.696 nan 8.270 nan 0.000 0.605 33 D N 1.497 121.962 120.400 0.109 0.000 2.449 33 D HA 0.060 4.700 4.640 0.001 0.000 0.236 33 D C -2.079 174.332 176.300 0.184 0.000 1.149 33 D CA -0.487 53.587 54.000 0.123 0.000 0.878 33 D CB 0.496 41.364 40.800 0.113 0.000 1.198 33 D HN 0.297 nan 8.370 nan 0.000 0.446 34 P HA 0.070 nan 4.420 nan 0.000 0.270 34 P C -0.289 177.188 177.300 0.296 0.000 1.223 34 P CA -0.249 62.982 63.100 0.219 0.000 0.785 34 P CB 0.408 32.167 31.700 0.098 0.000 0.923 35 W N 0.200 121.546 121.300 0.076 0.000 2.894 35 W HA 0.795 5.455 4.660 0.000 0.000 0.345 35 W C -1.128 175.433 176.519 0.070 0.000 1.152 35 W CA -1.105 56.277 57.345 0.063 0.000 1.089 35 W CB 0.575 30.081 29.460 0.078 0.000 1.454 35 W HN 0.280 nan 8.180 nan 0.000 0.589 36 S N 0.856 116.592 115.700 0.060 0.000 2.618 36 S HA 0.823 5.294 4.470 0.001 0.000 0.277 36 S C -1.558 173.112 174.600 0.118 0.000 1.138 36 S CA -0.797 57.346 58.200 -0.095 0.000 0.844 36 S CB 1.607 64.796 63.200 -0.019 0.000 1.127 36 S HN 0.576 nan 8.310 nan 0.000 0.474 37 I N 1.984 122.594 120.570 0.066 0.000 2.752 37 I HA 0.343 4.514 4.170 0.001 0.000 0.290 37 I C -2.104 174.024 176.117 0.018 0.000 1.507 37 I CA -0.481 60.845 61.300 0.044 0.000 1.038 37 I CB 1.984 40.025 38.000 0.067 0.000 1.390 37 I HN 0.610 nan 8.210 nan 0.000 0.435 38 D N 7.156 127.517 120.400 -0.065 0.000 2.278 38 D HA 0.396 5.036 4.640 0.001 0.000 0.245 38 D C -1.344 174.923 176.300 -0.055 0.000 1.052 38 D CA 0.134 54.125 54.000 -0.015 0.000 0.834 38 D CB 2.473 43.276 40.800 0.005 0.000 1.194 38 D HN 0.296 nan 8.370 nan 0.000 0.481 39 F N 2.250 122.129 119.950 -0.118 0.000 2.500 39 F HA 0.380 4.907 4.527 0.000 0.000 0.349 39 F C -0.281 175.478 175.800 -0.068 0.000 1.127 39 F CA -0.652 57.284 58.000 -0.108 0.000 0.998 39 F CB 0.874 39.819 39.000 -0.092 0.000 1.237 39 F HN 0.053 nan 8.300 nan 0.000 0.439 40 R N 2.620 122.918 120.500 -0.337 0.000 2.604 40 R HA 0.676 5.016 4.340 0.001 0.000 0.287 40 R C -0.913 175.199 176.300 -0.312 0.000 0.970 40 R CA -0.733 55.201 56.100 -0.277 0.000 0.946 40 R CB 2.089 32.195 30.300 -0.324 0.000 1.127 40 R HN 0.533 nan 8.270 nan 0.000 0.473 41 T N 2.506 116.903 114.554 -0.261 0.000 2.840 41 T HA 0.397 4.747 4.350 0.001 0.000 0.287 41 T C -1.386 173.122 174.700 -0.319 0.000 0.991 41 T CA -0.501 61.487 62.100 -0.186 0.000 0.964 41 T CB 0.466 69.378 68.868 0.073 0.000 0.954 41 T HN 0.286 nan 8.240 nan 0.000 0.438 42 Y N 1.644 121.851 120.300 -0.155 0.000 2.409 42 Y HA 0.620 5.171 4.550 0.001 0.000 0.339 42 Y C 0.590 176.553 175.900 0.106 0.000 1.033 42 Y CA -1.115 56.988 58.100 0.004 0.000 1.094 42 Y CB 1.509 39.962 38.460 -0.011 0.000 1.210 42 Y HN 0.355 nan 8.280 nan 0.000 0.456 43 R N 2.212 122.911 120.500 0.332 0.000 2.437 43 R HA 0.505 4.845 4.340 0.001 0.000 0.310 43 R C -1.208 175.174 176.300 0.136 0.000 0.955 43 R CA -0.586 55.639 56.100 0.208 0.000 0.851 43 R CB 1.021 31.374 30.300 0.089 0.000 1.161 43 R HN 0.902 nan 8.270 nan 0.000 0.446 44 C N 2.804 122.065 119.300 -0.065 0.000 2.637 44 C HA 0.162 4.622 4.460 0.001 0.000 0.418 44 C C 1.263 176.052 174.990 -0.335 0.000 1.319 44 C CA 0.034 58.703 59.018 -0.582 0.000 1.949 44 C CB 0.408 27.724 27.740 -0.707 0.000 2.639 44 C HN 0.947 nan 8.230 nan 0.000 0.594 45 S N 4.357 119.831 115.700 -0.377 0.000 2.556 45 S HA 0.194 4.664 4.470 0.001 0.000 0.216 45 S C 0.473 174.957 174.600 -0.194 0.000 0.970 45 S CA -0.236 57.834 58.200 -0.216 0.000 0.912 45 S CB -0.242 62.859 63.200 -0.165 0.000 0.790 45 S HN 0.686 nan 8.310 nan 0.000 0.504 46 I N 3.106 123.526 120.570 -0.250 0.000 2.683 46 I HA 0.046 4.216 4.170 0.001 0.000 0.286 46 I C 1.101 177.146 176.117 -0.120 0.000 1.175 46 I CA 0.501 61.694 61.300 -0.178 0.000 1.429 46 I CB 0.299 38.183 38.000 -0.193 0.000 1.371 46 I HN 0.212 nan 8.210 nan 0.000 0.569 47 K N 4.288 124.637 120.400 -0.085 0.000 2.358 47 K HA 0.181 4.502 4.320 0.001 0.000 0.197 47 K C 0.589 177.161 176.600 -0.046 0.000 1.025 47 K CA 0.237 56.488 56.287 -0.060 0.000 1.104 47 K CB 0.121 32.593 32.500 -0.048 0.000 0.855 47 K HN 0.575 nan 8.250 nan 0.000 0.531 48 N N 0.819 119.490 118.700 -0.048 0.000 2.205 48 N HA 0.051 4.792 4.740 0.001 0.000 0.201 48 N C -0.575 174.916 175.510 -0.032 0.000 1.128 48 N CA -0.454 52.575 53.050 -0.034 0.000 0.867 48 N CB 0.326 38.794 38.487 -0.031 0.000 0.996 48 N HN -0.082 nan 8.380 nan 0.000 0.503 49 L N 2.848 124.045 121.223 -0.043 0.000 2.999 49 L HA -0.073 4.268 4.340 0.001 0.000 0.304 49 L C -1.915 174.945 176.870 -0.016 0.000 1.104 49 L CA -0.497 54.322 54.840 -0.036 0.000 0.911 49 L CB -0.768 41.265 42.059 -0.043 0.000 1.341 49 L HN 0.069 nan 8.230 nan 0.000 0.487 50 P HA 0.074 nan 4.420 nan 0.000 0.264 50 P C -0.376 176.928 177.300 0.006 0.000 1.183 50 P CA -0.049 63.051 63.100 -0.000 0.000 0.763 50 P CB 0.457 32.160 31.700 0.004 0.000 0.807 51 A N 3.226 126.050 122.820 0.007 0.000 2.586 51 A HA 0.013 4.333 4.320 0.001 0.000 0.231 51 A C 0.500 178.095 177.584 0.019 0.000 1.055 51 A CA 0.303 52.347 52.037 0.012 0.000 0.756 51 A CB -0.770 18.237 19.000 0.012 0.000 0.988 51 A HN 0.701 nan 8.150 nan 0.000 0.509 52 D N -1.651 118.764 120.400 0.025 0.000 2.803 52 D HA -0.068 4.573 4.640 0.001 0.000 0.233 52 D C -0.679 175.644 176.300 0.038 0.000 1.182 52 D CA 1.609 55.629 54.000 0.033 0.000 0.726 52 D CB -0.967 39.852 40.800 0.032 0.000 0.987 52 D HN 0.866 nan 8.370 nan 0.000 0.412 53 V N 0.464 120.403 119.914 0.041 0.000 2.612 53 V HA 0.422 4.543 4.120 0.001 0.000 0.301 53 V C 0.149 176.279 176.094 0.060 0.000 1.059 53 V CA -0.487 61.843 62.300 0.050 0.000 0.886 53 V CB 2.133 33.978 31.823 0.038 0.000 1.007 53 V HN 0.259 nan 8.190 nan 0.000 0.426 54 S N 5.996 121.747 115.700 0.084 0.000 2.587 54 S HA 0.324 4.794 4.470 0.001 0.000 0.260 54 S C 0.669 175.326 174.600 0.095 0.000 1.353 54 S CA -0.550 57.708 58.200 0.096 0.000 0.995 54 S CB 0.594 63.869 63.200 0.125 0.000 0.912 54 S HN 0.793 nan 8.310 nan 0.000 0.568 55 K N -0.031 120.421 120.400 0.086 0.000 2.374 55 K HA 0.318 4.639 4.320 0.001 0.000 0.202 55 K C -0.365 176.324 176.600 0.147 0.000 1.040 55 K CA 0.145 56.470 56.287 0.063 0.000 1.085 55 K CB 0.119 32.629 32.500 0.017 0.000 0.873 55 K HN 0.430 nan 8.250 nan 0.000 0.539 56 L N 1.471 122.770 121.223 0.127 0.000 2.317 56 L HA 0.549 4.890 4.340 0.001 0.000 0.281 56 L C -0.450 176.376 176.870 -0.073 0.000 1.024 56 L CA -0.635 54.215 54.840 0.018 0.000 0.810 56 L CB 1.637 43.648 42.059 -0.080 0.000 1.240 56 L HN -0.039 nan 8.230 nan 0.000 0.427 57 M N 2.851 122.311 119.600 -0.234 0.000 2.326 57 M HA 0.472 4.953 4.480 0.001 0.000 0.292 57 M C -1.897 174.113 176.300 -0.483 0.000 1.081 57 M CA -0.382 54.720 55.300 -0.329 0.000 0.919 57 M CB 2.126 34.427 32.600 -0.498 0.000 1.634 57 M HN 0.340 nan 8.290 nan 0.000 0.451 58 Y N 1.363 121.632 120.300 -0.051 0.000 2.420 58 Y HA 0.591 5.141 4.550 0.001 0.000 0.334 58 Y C 0.100 175.866 175.900 -0.224 0.000 1.094 58 Y CA -0.515 57.479 58.100 -0.176 0.000 1.126 58 Y CB 2.093 40.425 38.460 -0.215 0.000 1.217 58 Y HN 0.629 nan 8.280 nan 0.000 0.462 59 S N 3.220 118.812 115.700 -0.181 0.000 2.640 59 S HA 0.619 5.090 4.470 0.001 0.000 0.320 59 S C -1.341 173.049 174.600 -0.350 0.000 1.097 59 S CA -0.518 57.580 58.200 -0.170 0.000 1.092 59 S CB -0.241 62.979 63.200 0.032 0.000 0.988 59 S HN 0.474 nan 8.310 nan 0.000 0.470 60 I N 4.619 124.994 120.570 -0.324 0.000 2.328 60 I HA 0.303 4.473 4.170 0.001 0.000 0.287 60 I C 0.255 176.076 176.117 -0.493 0.000 1.012 60 I CA 0.018 61.039 61.300 -0.466 0.000 1.195 60 I CB 1.647 39.360 38.000 -0.478 0.000 1.350 60 I HN 0.434 nan 8.210 nan 0.000 0.464 61 T N 6.605 120.866 114.554 -0.489 0.000 2.743 61 T HA 0.502 4.853 4.350 0.001 0.000 0.292 61 T C -0.315 174.014 174.700 -0.620 0.000 0.972 61 T CA -0.210 61.626 62.100 -0.440 0.000 0.967 61 T CB 0.047 68.711 68.868 -0.339 0.000 0.926 61 T HN 0.038 nan 8.240 nan 0.000 0.459 62 F N 2.879 122.697 119.950 -0.221 0.000 2.404 62 F HA 0.312 4.839 4.527 0.000 0.000 0.345 62 F C 1.194 176.842 175.800 -0.254 0.000 1.110 62 F CA -0.814 57.105 58.000 -0.135 0.000 1.130 62 F CB 0.801 39.873 39.000 0.121 0.000 1.129 62 F HN 0.465 nan 8.300 nan 0.000 0.500 63 H N 2.567 121.718 119.070 0.136 0.000 2.517 63 H HA 0.162 4.719 4.556 0.001 0.000 0.317 63 H C -0.094 175.318 175.328 0.138 0.000 1.080 63 H CA -0.501 55.617 56.048 0.118 0.000 1.301 63 H CB 0.527 30.328 29.762 0.066 0.000 1.425 63 H HN 0.630 nan 8.280 nan 0.000 0.471 64 H N 1.443 120.624 119.070 0.185 0.000 2.604 64 H HA -0.195 4.362 4.556 0.002 0.000 0.321 64 H C 0.014 175.495 175.328 0.255 0.000 1.132 64 H CA 1.008 57.158 56.048 0.170 0.000 1.129 64 H CB -1.540 28.310 29.762 0.146 0.000 1.526 64 H HN 0.766 nan 8.280 nan 0.000 0.415 65 H N -1.462 117.663 119.070 0.093 0.000 3.007 65 H HA 0.338 4.894 4.556 0.001 0.000 0.251 65 H C 1.603 176.910 175.328 -0.035 0.000 1.188 65 H CA 0.213 56.265 56.048 0.007 0.000 1.017 65 H CB 1.159 30.943 29.762 0.036 0.000 1.805 65 H HN 0.540 nan 8.280 nan 0.000 0.659 66 G N 1.554 110.388 108.800 0.058 0.000 2.229 66 G HA2 -0.257 3.703 3.960 0.001 0.000 0.189 66 G HA3 -0.257 3.703 3.960 0.001 0.000 0.189 66 G C 0.612 175.543 174.900 0.052 0.000 1.000 66 G CA -0.091 45.009 45.100 -0.001 0.000 0.663 66 G HN 0.326 nan 8.290 nan 0.000 0.493 67 R N -0.131 120.438 120.500 0.115 0.000 3.770 67 R HA -0.177 4.163 4.340 0.001 0.000 0.305 67 R C 0.166 176.499 176.300 0.056 0.000 1.184 67 R CA 1.531 57.699 56.100 0.114 0.000 0.823 67 R CB -1.757 28.635 30.300 0.153 0.000 1.285 67 R HN 0.690 nan 8.270 nan 0.000 0.499 68 Q N 0.159 120.006 119.800 0.079 0.000 2.299 68 Q HA 0.266 4.607 4.340 0.001 0.000 0.246 68 Q C -0.351 175.695 176.000 0.077 0.000 0.935 68 Q CA 0.294 56.146 55.803 0.081 0.000 0.887 68 Q CB 1.522 30.326 28.738 0.110 0.000 1.223 68 Q HN 0.099 nan 8.270 nan 0.000 0.439 69 T N 1.188 115.765 114.554 0.038 0.000 2.879 69 T HA 0.377 4.727 4.350 0.001 0.000 0.290 69 T C -0.801 173.903 174.700 0.006 0.000 0.993 69 T CA -0.560 61.534 62.100 -0.010 0.000 0.975 69 T CB 1.266 70.101 68.868 -0.056 0.000 0.981 69 T HN 0.252 nan 8.240 nan 0.000 0.439 70 V N 4.530 124.454 119.914 0.017 0.000 2.394 70 V HA 0.465 4.586 4.120 0.001 0.000 0.282 70 V C -0.237 175.838 176.094 -0.033 0.000 1.031 70 V CA -0.802 61.515 62.300 0.027 0.000 0.881 70 V CB 1.317 33.212 31.823 0.120 0.000 0.982 70 V HN 0.700 nan 8.190 nan 0.000 0.451 71 L N 6.064 127.255 121.223 -0.053 0.000 2.289 71 L HA 0.555 4.896 4.340 0.001 0.000 0.285 71 L C -0.315 176.531 176.870 -0.041 0.000 1.049 71 L CA 0.245 55.029 54.840 -0.093 0.000 0.804 71 L CB 1.207 43.166 42.059 -0.167 0.000 1.195 71 L HN 0.473 nan 8.230 nan 0.000 0.428 72 I N 4.203 124.774 120.570 0.002 0.000 2.447 72 I HA 0.442 4.613 4.170 0.001 0.000 0.287 72 I C -0.593 175.586 176.117 0.104 0.000 1.023 72 I CA -0.701 60.647 61.300 0.081 0.000 1.083 72 I CB 1.893 40.009 38.000 0.193 0.000 1.245 72 I HN 0.542 nan 8.210 nan 0.000 0.434 73 K N 6.068 126.506 120.400 0.064 0.000 2.550 73 K HA 0.228 4.548 4.320 0.001 0.000 0.252 73 K C -1.129 175.517 176.600 0.075 0.000 0.943 73 K CA -0.453 55.878 56.287 0.074 0.000 0.806 73 K CB 1.475 33.978 32.500 0.005 0.000 1.289 73 K HN 0.574 nan 8.250 nan 0.000 0.435 74 D N 3.333 123.800 120.400 0.111 0.000 2.697 74 D HA -0.192 4.449 4.640 0.001 0.000 0.235 74 D C -0.708 175.618 176.300 0.043 0.000 1.167 74 D CA 1.449 55.501 54.000 0.086 0.000 0.656 74 D CB -0.975 39.865 40.800 0.067 0.000 1.025 74 D HN 0.902 nan 8.370 nan 0.000 0.419 75 N N -1.265 117.457 118.700 0.037 0.000 2.708 75 N HA -0.223 4.518 4.740 0.001 0.000 0.249 75 N C -1.025 174.398 175.510 -0.146 0.000 1.097 75 N CA 1.636 54.623 53.050 -0.105 0.000 0.710 75 N CB -0.508 37.934 38.487 -0.075 0.000 1.032 75 N HN 0.322 nan 8.380 nan 0.000 0.551 76 S N -1.021 114.630 115.700 -0.081 0.000 2.548 76 S HA 0.895 5.365 4.470 0.001 0.000 0.286 76 S C -0.522 174.046 174.600 -0.054 0.000 1.098 76 S CA -0.241 57.916 58.200 -0.072 0.000 0.930 76 S CB 2.312 65.489 63.200 -0.037 0.000 1.070 76 S HN 0.398 nan 8.310 nan 0.000 0.480 77 A N 2.502 125.290 122.820 -0.052 0.000 2.435 77 A HA 0.863 5.183 4.320 0.001 0.000 0.304 77 A C -0.992 176.575 177.584 -0.029 0.000 1.064 77 A CA -0.622 51.398 52.037 -0.029 0.000 0.727 77 A CB 1.473 20.466 19.000 -0.012 0.000 1.284 77 A HN 0.804 nan 8.150 nan 0.000 0.415 78 M N 3.221 122.802 119.600 -0.031 0.000 2.197 78 M HA 0.492 4.973 4.480 0.001 0.000 0.301 78 M C -1.812 174.472 176.300 -0.025 0.000 0.987 78 M CA -0.569 54.709 55.300 -0.037 0.000 0.921 78 M CB 1.400 33.965 32.600 -0.059 0.000 1.569 78 M HN 0.414 nan 8.290 nan 0.000 0.431 79 V N 4.356 124.261 119.914 -0.015 0.000 2.406 79 V HA 0.512 4.633 4.120 0.001 0.000 0.272 79 V C 0.412 176.500 176.094 -0.011 0.000 1.043 79 V CA -0.272 62.028 62.300 -0.001 0.000 0.915 79 V CB 1.044 32.867 31.823 0.001 0.000 0.988 79 V HN 0.929 nan 8.190 nan 0.000 0.466 80 T N 0.990 115.539 114.554 -0.008 0.000 2.916 80 T HA 0.745 5.095 4.350 0.001 0.000 0.292 80 T C -0.457 174.243 174.700 -0.000 0.000 1.064 80 T CA -0.679 61.412 62.100 -0.014 0.000 1.011 80 T CB 2.185 71.033 68.868 -0.033 0.000 1.152 80 T HN 0.651 nan 8.240 nan 0.000 0.510 81 T N -0.597 113.957 114.554 -0.001 0.000 2.909 81 T HA 0.657 5.008 4.350 0.001 0.000 0.299 81 T C 0.200 174.906 174.700 0.010 0.000 1.073 81 T CA -0.123 61.983 62.100 0.010 0.000 0.999 81 T CB 1.292 70.167 68.868 0.010 0.000 1.098 81 T HN 1.086 nan 8.240 nan 0.000 0.477 82 A N 2.389 125.221 122.820 0.021 0.000 2.470 82 A HA 0.728 5.049 4.320 0.001 0.000 0.251 82 A C 0.928 178.532 177.584 0.034 0.000 1.245 82 A CA 0.156 52.207 52.037 0.024 0.000 0.932 82 A CB -0.120 18.898 19.000 0.030 0.000 1.037 82 A HN 1.092 nan 8.150 nan 0.000 0.522 83 A N 0.178 123.019 122.820 0.034 0.000 2.279 83 A HA 0.618 4.939 4.320 0.001 0.000 0.306 83 A C 1.356 178.957 177.584 0.029 0.000 1.300 83 A CA 0.219 52.279 52.037 0.040 0.000 0.925 83 A CB 0.209 19.233 19.000 0.041 0.000 1.152 83 A HN 1.030 nan 8.150 nan 0.000 0.544 84 A N 2.867 125.706 122.820 0.031 0.000 1.986 84 A HA 0.059 4.380 4.320 0.001 0.000 0.220 84 A C 2.203 179.802 177.584 0.025 0.000 1.171 84 A CA 2.186 54.239 52.037 0.026 0.000 0.640 84 A CB -0.524 18.492 19.000 0.027 0.000 0.811 84 A HN 1.621 nan 8.150 nan 0.000 0.451 85 A N -0.683 122.154 122.820 0.028 0.000 2.121 85 A HA -0.062 4.258 4.320 0.001 0.000 0.218 85 A C 1.364 178.956 177.584 0.014 0.000 1.154 85 A CA 1.506 53.557 52.037 0.024 0.000 0.679 85 A CB -0.257 18.761 19.000 0.030 0.000 0.795 85 A HN 0.415 nan 8.150 nan 0.000 0.458 86 D N -0.366 120.041 120.400 0.011 0.000 2.339 86 D HA 0.173 4.813 4.640 0.001 0.000 0.217 86 D C 0.248 176.551 176.300 0.005 0.000 1.050 86 D CA 0.022 54.024 54.000 0.003 0.000 0.856 86 D CB 0.018 40.817 40.800 -0.001 0.000 0.922 86 D HN 0.452 nan 8.370 nan 0.000 0.518 87 I N 2.301 122.878 120.570 0.011 0.000 2.533 87 I HA 0.068 4.239 4.170 0.001 0.000 0.284 87 I C -1.970 174.156 176.117 0.015 0.000 1.109 87 I CA -1.576 59.732 61.300 0.013 0.000 1.412 87 I CB 0.204 38.215 38.000 0.018 0.000 1.396 87 I HN -0.372 nan 8.210 nan 0.000 0.543 88 P HA 0.044 nan 4.420 nan 0.000 0.263 88 P C -1.970 175.347 177.300 0.029 0.000 1.195 88 P CA -0.749 62.361 63.100 0.016 0.000 0.762 88 P CB 0.177 31.885 31.700 0.014 0.000 0.799 89 P HA -0.289 nan 4.420 nan 0.000 0.216 89 P C 1.245 178.593 177.300 0.081 0.000 1.154 89 P CA 2.018 65.145 63.100 0.044 0.000 0.865 89 P CB -0.187 31.526 31.700 0.022 0.000 0.789 90 A N -0.913 121.950 122.820 0.073 0.000 1.978 90 A HA -0.171 4.150 4.320 0.001 0.000 0.220 90 A C 2.161 179.824 177.584 0.132 0.000 1.170 90 A CA 1.404 53.514 52.037 0.121 0.000 0.636 90 A CB -1.593 17.456 19.000 0.082 0.000 0.810 90 A HN 0.149 nan 8.150 nan 0.000 0.448 91 L N -0.704 120.564 121.223 0.075 0.000 2.201 91 L HA -0.107 4.234 4.340 0.001 0.000 0.212 91 L C 2.309 179.204 176.870 0.043 0.000 1.105 91 L CA 0.576 55.445 54.840 0.048 0.000 0.775 91 L CB -0.311 41.764 42.059 0.026 0.000 0.913 91 L HN 0.253 nan 8.230 nan 0.000 0.440 92 V N -0.828 119.127 119.914 0.068 0.000 2.488 92 V HA -0.239 3.882 4.120 0.001 0.000 0.246 92 V C 2.148 178.286 176.094 0.074 0.000 1.046 92 V CA 1.325 63.660 62.300 0.059 0.000 1.053 92 V CB -0.438 31.426 31.823 0.068 0.000 0.679 92 V HN 0.338 nan 8.190 nan 0.000 0.458 93 F N 3.383 123.333 119.950 -0.001 0.000 2.134 93 F HA -0.179 4.348 4.527 0.000 0.000 0.299 93 F C 2.148 177.947 175.800 -0.001 0.000 1.097 93 F CA 1.874 59.873 58.000 -0.001 0.000 1.264 93 F CB -0.347 38.652 39.000 -0.001 0.000 1.001 93 F HN 0.429 nan 8.300 nan 0.000 0.479 94 N N -0.220 118.305 118.700 -0.292 0.000 2.336 94 N HA 0.120 4.861 4.740 0.001 0.000 0.189 94 N C 1.543 176.916 175.510 -0.228 0.000 1.113 94 N CA 0.943 53.773 53.050 -0.368 0.000 0.858 94 N CB -0.197 38.219 38.487 -0.117 0.000 0.970 94 N HN 0.436 nan 8.380 nan 0.000 0.471 95 G N -0.211 108.489 108.800 -0.167 0.000 2.179 95 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 95 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 95 G C 0.979 175.842 174.900 -0.061 0.000 0.977 95 G CA 0.518 45.554 45.100 -0.106 0.000 0.641 95 G HN 0.375 nan 8.290 nan 0.000 0.533 96 S N -0.657 115.016 115.700 -0.046 0.000 2.382 96 S HA 0.141 4.612 4.470 0.001 0.000 0.228 96 S C 1.485 176.074 174.600 -0.018 0.000 1.027 96 S CA 1.435 59.620 58.200 -0.026 0.000 0.991 96 S CB 0.014 63.207 63.200 -0.013 0.000 0.823 96 S HN 1.068 nan 8.310 nan 0.000 0.469 97 S N 0.344 116.036 115.700 -0.014 0.000 2.593 97 S HA 0.357 4.828 4.470 0.001 0.000 0.297 97 S C 1.080 175.674 174.600 -0.010 0.000 1.112 97 S CA -0.300 57.895 58.200 -0.007 0.000 1.043 97 S CB 1.531 64.733 63.200 0.002 0.000 1.054 97 S HN 0.372 nan 8.310 nan 0.000 0.516 98 T N 0.256 114.806 114.554 -0.006 0.000 3.100 98 T HA 0.326 4.676 4.350 0.001 0.000 0.253 98 T C 1.476 176.176 174.700 0.001 0.000 1.118 98 T CA 0.705 62.801 62.100 -0.006 0.000 1.058 98 T CB -0.325 68.540 68.868 -0.005 0.000 0.953 98 T HN 1.645 nan 8.240 nan 0.000 0.515 99 G N 0.707 109.510 108.800 0.006 0.000 2.179 99 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 99 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 99 G C 0.194 175.101 174.900 0.013 0.000 0.977 99 G CA 0.033 45.140 45.100 0.012 0.000 0.641 99 G HN 0.891 nan 8.290 nan 0.000 0.533 100 V N 2.731 122.651 119.914 0.010 0.000 2.383 100 V HA 0.405 4.525 4.120 0.001 0.000 0.261 100 V C -1.225 174.875 176.094 0.010 0.000 0.987 100 V CA -0.865 61.442 62.300 0.012 0.000 0.853 100 V CB 1.137 32.966 31.823 0.010 0.000 1.095 100 V HN 0.370 nan 8.190 nan 0.000 0.461 101 P HA 0.557 nan 4.420 nan 0.000 0.278 101 P C -0.624 176.683 177.300 0.013 0.000 1.266 101 P CA -0.246 62.859 63.100 0.009 0.000 0.807 101 P CB 1.777 33.482 31.700 0.009 0.000 1.094 102 E N -1.133 119.072 120.200 0.009 0.000 2.446 102 E HA 0.449 4.800 4.350 0.001 0.000 0.267 102 E C -0.821 175.783 176.600 0.008 0.000 0.955 102 E CA -1.067 55.340 56.400 0.013 0.000 0.842 102 E CB 0.672 30.379 29.700 0.011 0.000 1.504 102 E HN 0.239 nan 8.360 nan 0.000 0.438 103 S N -0.117 115.590 115.700 0.011 0.000 2.564 103 S HA 0.052 4.522 4.470 0.001 0.000 0.278 103 S C 0.919 175.510 174.600 -0.015 0.000 1.333 103 S CA -0.505 57.696 58.200 0.003 0.000 1.048 103 S CB 0.448 63.657 63.200 0.015 0.000 0.900 103 S HN 0.593 nan 8.310 nan 0.000 0.505 104 I N 3.585 124.134 120.570 -0.036 0.000 2.454 104 I HA -0.099 4.072 4.170 0.001 0.000 0.254 104 I C 1.604 177.671 176.117 -0.083 0.000 1.156 104 I CA 1.729 62.986 61.300 -0.072 0.000 1.433 104 I CB -0.372 37.567 38.000 -0.101 0.000 1.082 104 I HN 0.713 nan 8.210 nan 0.000 0.432 105 D N -0.252 120.128 120.400 -0.034 0.000 2.144 105 D HA -0.133 4.507 4.640 0.001 0.000 0.200 105 D C 2.066 178.392 176.300 0.043 0.000 0.978 105 D CA 1.811 55.830 54.000 0.033 0.000 0.833 105 D CB -0.161 40.694 40.800 0.092 0.000 0.961 105 D HN 0.353 nan 8.370 nan 0.000 0.470 106 T N 1.475 116.044 114.554 0.024 0.000 2.746 106 T HA -0.074 4.277 4.350 0.001 0.000 0.267 106 T C 2.257 176.966 174.700 0.014 0.000 1.039 106 T CA 0.513 62.629 62.100 0.027 0.000 1.142 106 T CB -0.097 68.783 68.868 0.020 0.000 0.866 106 T HN 0.153 nan 8.240 nan 0.000 0.444 107 I N 0.651 121.215 120.570 -0.010 0.000 2.179 107 I HA -0.145 4.026 4.170 0.001 0.000 0.242 107 I C 2.317 178.419 176.117 -0.025 0.000 1.088 107 I CA 1.207 62.495 61.300 -0.020 0.000 1.357 107 I CB -0.409 37.568 38.000 -0.039 0.000 1.051 107 I HN 0.202 nan 8.210 nan 0.000 0.409 108 L N 0.444 121.625 121.223 -0.071 0.000 2.012 108 L HA -0.248 4.093 4.340 0.001 0.000 0.210 108 L C 2.817 179.706 176.870 0.031 0.000 1.073 108 L CA 2.032 56.809 54.840 -0.105 0.000 0.748 108 L CB -0.660 41.171 42.059 -0.379 0.000 0.891 108 L HN 0.388 nan 8.230 nan 0.000 0.431 109 S N -1.413 114.337 115.700 0.084 0.000 2.428 109 S HA -0.105 4.365 4.470 0.001 0.000 0.230 109 S C 1.957 176.602 174.600 0.074 0.000 1.014 109 S CA 0.931 59.203 58.200 0.119 0.000 0.957 109 S CB -0.182 63.093 63.200 0.125 0.000 0.784 109 S HN 0.518 nan 8.310 nan 0.000 0.499 110 S N 0.408 116.137 115.700 0.049 0.000 2.497 110 S HA 0.345 4.815 4.470 0.001 0.000 0.221 110 S C 1.592 176.210 174.600 0.030 0.000 1.037 110 S CA -0.407 57.815 58.200 0.036 0.000 0.920 110 S CB 0.024 63.240 63.200 0.027 0.000 0.800 110 S HN 0.286 nan 8.310 nan 0.000 0.505 111 K N 0.852 121.268 120.400 0.028 0.000 2.399 111 K HA 0.456 4.777 4.320 0.001 0.000 0.196 111 K C 0.880 177.502 176.600 0.036 0.000 1.103 111 K CA 0.303 56.605 56.287 0.024 0.000 0.986 111 K CB 0.243 32.751 32.500 0.014 0.000 0.952 111 K HN 0.373 nan 8.250 nan 0.000 0.541 112 L N 1.566 122.822 121.223 0.055 0.000 3.122 112 L HA 0.142 4.482 4.340 0.001 0.000 0.274 112 L C 1.412 178.356 176.870 0.123 0.000 1.222 112 L CA 0.009 54.906 54.840 0.096 0.000 1.028 112 L CB 0.338 42.486 42.059 0.147 0.000 1.386 112 L HN -0.039 nan 8.230 nan 0.000 0.578 113 S N 0.363 116.120 115.700 0.095 0.000 2.419 113 S HA -0.207 4.263 4.470 0.001 0.000 0.235 113 S C 1.755 176.396 174.600 0.068 0.000 1.019 113 S CA 1.542 59.804 58.200 0.105 0.000 0.982 113 S CB -0.527 62.722 63.200 0.081 0.000 0.789 113 S HN 0.690 nan 8.310 nan 0.000 0.490 114 N N 2.250 120.968 118.700 0.030 0.000 2.270 114 N HA -0.031 4.710 4.740 0.001 0.000 0.181 114 N C 1.666 177.137 175.510 -0.065 0.000 1.016 114 N CA 1.275 54.318 53.050 -0.010 0.000 0.870 114 N CB -0.520 37.957 38.487 -0.017 0.000 0.979 114 N HN 0.548 nan 8.380 nan 0.000 0.431 115 I N -1.726 118.790 120.570 -0.090 0.000 2.585 115 I HA 0.075 4.246 4.170 0.001 0.000 0.254 115 I C 0.094 175.901 176.117 -0.517 0.000 1.129 115 I CA 0.376 61.490 61.300 -0.311 0.000 1.455 115 I CB -0.005 37.811 38.000 -0.307 0.000 1.111 115 I HN -0.017 nan 8.210 nan 0.000 0.433 116 W N 1.255 122.545 121.300 -0.016 0.000 2.600 116 W HA 0.568 5.229 4.660 0.001 0.000 0.325 116 W C -0.625 175.960 176.519 0.110 0.000 1.034 116 W CA -0.469 56.885 57.345 0.014 0.000 1.226 116 W CB 1.088 30.483 29.460 -0.109 0.000 1.379 116 W HN -0.271 nan 8.180 nan 0.000 0.466 117 M N 2.587 122.405 119.600 0.363 0.000 2.227 117 M HA 0.258 4.739 4.480 0.001 0.000 0.335 117 M C -0.112 176.333 176.300 0.243 0.000 1.053 117 M CA -0.860 54.592 55.300 0.254 0.000 0.973 117 M CB 1.905 34.575 32.600 0.117 0.000 1.623 117 M HN 0.411 nan 8.290 nan 0.000 0.434 118 Q N 2.993 122.867 119.800 0.123 0.000 2.281 118 Q HA 0.109 4.449 4.340 0.001 0.000 0.267 118 Q C 0.434 176.368 176.000 -0.110 0.000 1.053 118 Q CA 0.120 55.800 55.803 -0.205 0.000 0.905 118 Q CB 0.814 29.401 28.738 -0.252 0.000 1.195 118 Q HN 0.636 nan 8.270 nan 0.000 0.398 119 R N 2.339 122.764 120.500 -0.125 0.000 2.087 119 R HA 0.085 4.426 4.340 0.001 0.000 0.216 119 R C 0.367 176.642 176.300 -0.043 0.000 1.114 119 R CA 0.841 56.913 56.100 -0.046 0.000 1.002 119 R CB 0.100 30.395 30.300 -0.009 0.000 0.903 119 R HN 0.688 nan 8.270 nan 0.000 0.445 120 Q N 0.097 119.859 119.800 -0.063 0.000 2.456 120 Q HA 0.476 4.817 4.340 0.001 0.000 0.283 120 Q C -1.864 174.112 176.000 -0.041 0.000 1.084 120 Q CA -0.790 55.002 55.803 -0.018 0.000 0.801 120 Q CB 1.959 30.723 28.738 0.044 0.000 1.434 120 Q HN 0.008 nan 8.270 nan 0.000 0.419 121 L N 3.559 124.780 121.223 -0.003 0.000 2.518 121 L HA 0.524 4.864 4.340 0.001 0.000 0.262 121 L C -2.040 174.859 176.870 0.048 0.000 0.982 121 L CA -0.148 54.694 54.840 0.004 0.000 0.873 121 L CB 1.436 43.482 42.059 -0.022 0.000 1.198 121 L HN 0.620 nan 8.230 nan 0.000 0.427 122 I N 4.517 125.144 120.570 0.094 0.000 2.359 122 I HA 0.457 4.627 4.170 0.001 0.000 0.294 122 I C -0.055 176.108 176.117 0.077 0.000 0.987 122 I CA 0.001 61.341 61.300 0.067 0.000 1.225 122 I CB 1.324 39.327 38.000 0.006 0.000 1.366 122 I HN 0.493 nan 8.210 nan 0.000 0.466 123 K N 4.046 124.490 120.400 0.075 0.000 2.316 123 K HA 0.789 5.109 4.320 0.001 0.000 0.251 123 K C -0.308 176.338 176.600 0.076 0.000 0.934 123 K CA -0.891 55.438 56.287 0.070 0.000 0.802 123 K CB 2.215 34.752 32.500 0.061 0.000 1.171 123 K HN 0.762 nan 8.250 nan 0.000 0.426 124 G N 2.440 111.246 108.800 0.010 0.000 2.728 124 G HA2 0.289 4.249 3.960 0.001 0.000 0.296 124 G HA3 0.289 4.249 3.960 0.001 0.000 0.296 124 G C -1.048 173.762 174.900 -0.151 0.000 1.401 124 G CA -0.461 44.607 45.100 -0.054 0.000 1.007 124 G HN 0.485 nan 8.290 nan 0.000 0.527 125 D N 1.421 121.769 120.400 -0.086 0.000 2.384 125 D HA 0.501 5.141 4.640 0.001 0.000 0.250 125 D C 0.927 177.136 176.300 -0.150 0.000 1.029 125 D CA 0.172 54.091 54.000 -0.135 0.000 0.990 125 D CB 1.932 42.676 40.800 -0.092 0.000 1.175 125 D HN 0.817 nan 8.370 nan 0.000 0.532 126 A N 0.417 123.150 122.820 -0.145 0.000 2.596 126 A HA -0.066 4.254 4.320 0.001 0.000 0.300 126 A C 0.945 178.458 177.584 -0.120 0.000 1.495 126 A CA 0.904 52.882 52.037 -0.098 0.000 0.769 126 A CB -1.963 17.008 19.000 -0.048 0.000 1.047 126 A HN 0.662 nan 8.150 nan 0.000 0.436 127 G N -0.968 107.638 108.800 -0.322 0.000 2.667 127 G HA2 0.464 4.424 3.960 0.001 0.000 0.250 127 G HA3 0.464 4.424 3.960 0.001 0.000 0.250 127 G C -0.108 174.861 174.900 0.114 0.000 1.212 127 G CA -0.143 44.733 45.100 -0.373 0.000 0.874 127 G HN 0.679 nan 8.290 nan 0.000 0.561 128 E N -0.677 119.753 120.200 0.384 0.000 2.187 128 E HA 0.350 4.700 4.350 0.001 0.000 0.268 128 E C -0.845 175.996 176.600 0.401 0.000 0.896 128 E CA -0.475 56.136 56.400 0.350 0.000 0.766 128 E CB 1.859 31.681 29.700 0.203 0.000 1.142 128 E HN 0.288 nan 8.360 nan 0.000 0.408 129 T N 3.864 118.583 114.554 0.275 0.000 2.910 129 T HA 0.318 4.669 4.350 0.001 0.000 0.323 129 T C -0.061 174.695 174.700 0.094 0.000 1.091 129 T CA -0.464 61.724 62.100 0.146 0.000 0.960 129 T CB -0.132 68.809 68.868 0.123 0.000 1.024 129 T HN 0.185 nan 8.240 nan 0.000 0.509 130 L N 4.292 125.557 121.223 0.070 0.000 2.275 130 L HA 0.556 4.896 4.340 0.001 0.000 0.288 130 L C -0.057 176.828 176.870 0.025 0.000 1.046 130 L CA -0.803 54.064 54.840 0.045 0.000 0.805 130 L CB 1.074 43.155 42.059 0.037 0.000 1.193 130 L HN 0.496 nan 8.230 nan 0.000 0.426 131 I N 4.681 125.264 120.570 0.022 0.000 2.328 131 I HA 0.321 4.492 4.170 0.001 0.000 0.287 131 I C 0.195 176.319 176.117 0.011 0.000 1.012 131 I CA -0.122 61.187 61.300 0.015 0.000 1.195 131 I CB 0.960 38.970 38.000 0.017 0.000 1.350 131 I HN 0.487 nan 8.210 nan 0.000 0.464 132 L N 3.579 124.808 121.223 0.011 0.000 2.793 132 L HA 0.483 4.823 4.340 0.001 0.000 0.242 132 L C 0.124 177.003 176.870 0.015 0.000 1.315 132 L CA -0.906 53.940 54.840 0.010 0.000 1.263 132 L CB 0.437 42.501 42.059 0.008 0.000 2.076 132 L HN 0.395 nan 8.230 nan 0.000 0.575 133 D N 0.198 120.608 120.400 0.018 0.000 2.383 133 D HA 0.262 4.902 4.640 0.001 0.000 0.245 133 D C 0.906 177.222 176.300 0.027 0.000 1.263 133 D CA 0.856 54.868 54.000 0.020 0.000 0.936 133 D CB 0.213 41.025 40.800 0.020 0.000 1.053 133 D HN 0.689 nan 8.370 nan 0.000 0.507 134 G N 3.244 112.059 108.800 0.025 0.000 2.175 134 G HA2 -0.258 3.703 3.960 0.001 0.000 0.265 134 G HA3 -0.258 3.703 3.960 0.001 0.000 0.265 134 G C 0.053 174.984 174.900 0.051 0.000 0.979 134 G CA 0.674 45.793 45.100 0.031 0.000 0.663 134 G HN 0.584 nan 8.290 nan 0.000 0.533 135 L N 1.023 122.275 121.223 0.048 0.000 2.441 135 L HA 0.710 5.051 4.340 0.001 0.000 0.270 135 L C -0.077 176.815 176.870 0.038 0.000 0.973 135 L CA -0.416 54.464 54.840 0.067 0.000 0.842 135 L CB 1.849 43.948 42.059 0.066 0.000 1.239 135 L HN 0.030 nan 8.230 nan 0.000 0.406 136 T N 4.364 118.937 114.554 0.031 0.000 2.771 136 T HA 0.497 4.847 4.350 0.001 0.000 0.291 136 T C -0.644 174.055 174.700 -0.002 0.000 0.954 136 T CA -0.170 61.932 62.100 0.004 0.000 1.045 136 T CB 1.351 70.207 68.868 -0.021 0.000 0.917 136 T HN 0.466 nan 8.240 nan 0.000 0.484 137 V N 5.513 125.425 119.914 -0.003 0.000 2.409 137 V HA 0.558 4.679 4.120 0.001 0.000 0.291 137 V C -0.421 175.677 176.094 0.007 0.000 1.020 137 V CA -0.872 61.427 62.300 -0.003 0.000 0.848 137 V CB 1.161 32.986 31.823 0.004 0.000 0.990 137 V HN 0.775 nan 8.190 nan 0.000 0.430 138 R N 5.660 126.148 120.500 -0.021 0.000 2.407 138 R HA 0.744 5.085 4.340 0.001 0.000 0.303 138 R C -1.331 175.138 176.300 0.282 0.000 0.981 138 R CA -0.581 55.536 56.100 0.029 0.000 0.905 138 R CB 1.694 31.689 30.300 -0.507 0.000 1.099 138 R HN 0.699 nan 8.270 nan 0.000 0.459 139 L N 2.893 124.405 121.223 0.481 0.000 2.408 139 L HA 0.724 5.065 4.340 0.001 0.000 0.268 139 L C -1.052 176.072 176.870 0.423 0.000 0.986 139 L CA -0.999 54.077 54.840 0.393 0.000 0.820 139 L CB 2.215 44.404 42.059 0.217 0.000 1.303 139 L HN 0.306 nan 8.230 nan 0.000 0.411 140 V N 2.184 122.270 119.914 0.288 0.000 3.000 140 V HA 0.435 4.556 4.120 0.001 0.000 0.300 140 V C -1.456 174.704 176.094 0.109 0.000 1.251 140 V CA -0.597 61.750 62.300 0.079 0.000 0.972 140 V CB 2.746 34.405 31.823 -0.274 0.000 1.065 140 V HN 0.780 nan 8.190 nan 0.000 0.431 141 N N 5.390 124.172 118.700 0.137 0.000 2.419 141 N HA 0.473 5.214 4.740 0.001 0.000 0.264 141 N C -0.724 174.813 175.510 0.044 0.000 1.031 141 N CA -0.137 53.023 53.050 0.183 0.000 0.951 141 N CB 1.621 40.358 38.487 0.417 0.000 1.101 141 N HN 0.590 nan 8.380 nan 0.000 0.488 142 L N 3.059 124.163 121.223 -0.199 0.000 2.290 142 L HA 0.437 4.777 4.340 0.001 0.000 0.284 142 L C -0.364 176.209 176.870 -0.495 0.000 1.078 142 L CA -0.273 54.432 54.840 -0.225 0.000 0.815 142 L CB 0.170 42.095 42.059 -0.224 0.000 1.162 142 L HN 0.293 nan 8.230 nan 0.000 0.435 143 F N 1.050 120.960 119.950 -0.066 0.000 2.532 143 F HA 0.480 5.008 4.527 0.002 0.000 0.321 143 F C 0.470 176.249 175.800 -0.034 0.000 1.089 143 F CA -0.344 57.635 58.000 -0.036 0.000 0.926 143 F CB 2.260 41.283 39.000 0.039 0.000 1.168 143 F HN 0.407 nan 8.300 nan 0.000 0.459 144 S N 0.039 115.830 115.700 0.152 0.000 2.786 144 S HA 0.359 4.830 4.470 0.001 0.000 0.307 144 S C 0.893 175.558 174.600 0.108 0.000 1.121 144 S CA 0.018 58.271 58.200 0.088 0.000 0.975 144 S CB 1.078 64.298 63.200 0.034 0.000 1.220 144 S HN 0.666 nan 8.310 nan 0.000 0.550 145 S N 0.008 115.748 115.700 0.067 0.000 2.607 145 S HA 0.030 4.500 4.470 0.001 0.000 0.224 145 S C 0.882 175.520 174.600 0.063 0.000 0.969 145 S CA 0.783 59.017 58.200 0.056 0.000 0.927 145 S CB -0.911 62.310 63.200 0.034 0.000 0.772 145 S HN 0.880 nan 8.310 nan 0.000 0.533 146 T N -1.920 112.680 114.554 0.077 0.000 3.355 146 T HA 0.616 4.967 4.350 0.001 0.000 0.276 146 T C 0.838 175.609 174.700 0.118 0.000 1.003 146 T CA -0.028 62.119 62.100 0.078 0.000 0.943 146 T CB -0.174 68.728 68.868 0.056 0.000 1.158 146 T HN 1.100 nan 8.240 nan 0.000 0.513 147 G N 1.866 110.771 108.800 0.176 0.000 2.725 147 G HA2 -0.074 3.886 3.960 0.001 0.000 0.220 147 G HA3 -0.074 3.886 3.960 0.001 0.000 0.220 147 G C -0.500 174.631 174.900 0.386 0.000 1.357 147 G CA -0.656 44.620 45.100 0.293 0.000 0.866 147 G HN 0.658 nan 8.290 nan 0.000 0.548 148 F N 0.799 120.929 119.950 0.299 0.000 2.637 148 F HA 0.328 4.855 4.527 0.000 0.000 0.372 148 F C 1.616 177.318 175.800 -0.163 0.000 1.107 148 F CA 1.410 59.306 58.000 -0.173 0.000 1.325 148 F CB 0.809 39.729 39.000 -0.133 0.000 1.016 148 F HN 0.558 nan 8.300 nan 0.000 0.593 149 K N 2.709 122.426 120.400 -1.138 0.000 2.502 149 K HA 0.354 4.674 4.320 0.001 0.000 0.211 149 K C 0.242 176.386 176.600 -0.760 0.000 1.259 149 K CA 0.815 56.708 56.287 -0.657 0.000 0.983 149 K CB 0.489 32.777 32.500 -0.354 0.000 1.054 149 K HN 0.919 nan 8.250 nan 0.000 0.572 150 G N 0.958 108.762 108.800 -1.660 0.000 2.362 150 G HA2 0.152 4.113 3.960 0.001 0.000 0.288 150 G HA3 0.152 4.113 3.960 0.001 0.000 0.288 150 G C -2.380 172.339 174.900 -0.301 0.000 1.305 150 G CA -0.677 43.966 45.100 -0.762 0.000 0.910 150 G HN 0.053 nan 8.290 nan 0.000 0.518 151 L N -0.208 121.028 121.223 0.020 0.000 2.346 151 L HA 0.943 5.284 4.340 0.001 0.000 0.276 151 L C -0.761 176.229 176.870 0.201 0.000 1.006 151 L CA -0.929 53.993 54.840 0.136 0.000 0.817 151 L CB 1.626 43.757 42.059 0.120 0.000 1.272 151 L HN 0.771 nan 8.230 nan 0.000 0.421 152 L N 5.414 126.758 121.223 0.201 0.000 2.362 152 L HA 0.621 4.961 4.340 0.001 0.000 0.275 152 L C -1.308 175.672 176.870 0.184 0.000 0.998 152 L CA -0.607 54.355 54.840 0.204 0.000 0.820 152 L CB 1.579 43.748 42.059 0.184 0.000 1.270 152 L HN 0.505 nan 8.230 nan 0.000 0.415 153 I N 3.935 124.559 120.570 0.090 0.000 2.355 153 I HA 0.389 4.560 4.170 0.001 0.000 0.288 153 I C -0.142 175.980 176.117 0.009 0.000 0.999 153 I CA -0.384 60.954 61.300 0.063 0.000 1.163 153 I CB 1.347 39.337 38.000 -0.018 0.000 1.316 153 I HN 0.649 nan 8.210 nan 0.000 0.454 154 E N 6.782 127.002 120.200 0.033 0.000 2.134 154 E HA 0.511 4.861 4.350 0.001 0.000 0.278 154 E C -1.338 175.240 176.600 -0.038 0.000 0.959 154 E CA -0.578 55.797 56.400 -0.042 0.000 0.783 154 E CB 1.402 31.035 29.700 -0.112 0.000 1.095 154 E HN 0.509 nan 8.360 nan 0.000 0.399 155 L N 4.753 125.975 121.223 -0.000 0.000 2.295 155 L HA 0.356 4.697 4.340 0.001 0.000 0.281 155 L C -0.250 176.704 176.870 0.141 0.000 1.018 155 L CA -0.442 54.429 54.840 0.052 0.000 0.841 155 L CB 1.299 43.374 42.059 0.026 0.000 1.218 155 L HN 0.407 nan 8.230 nan 0.000 0.424 156 Q N 2.911 122.757 119.800 0.077 0.000 2.333 156 Q HA 0.794 5.135 4.340 0.001 0.000 0.267 156 Q C -0.785 175.253 176.000 0.063 0.000 1.012 156 Q CA -0.653 55.173 55.803 0.037 0.000 0.824 156 Q CB 3.099 31.797 28.738 -0.068 0.000 1.290 156 Q HN 0.714 nan 8.270 nan 0.000 0.449 157 A N 2.358 125.179 122.820 0.002 0.000 2.402 157 A HA 0.288 4.608 4.320 0.001 0.000 0.291 157 A C -0.268 177.241 177.584 -0.125 0.000 1.051 157 A CA -0.625 51.413 52.037 0.001 0.000 0.716 157 A CB 0.922 20.045 19.000 0.204 0.000 1.223 157 A HN 0.776 nan 8.150 nan 0.000 0.425 158 D N 0.944 121.298 120.400 -0.077 0.000 2.144 158 D HA -0.088 4.553 4.640 0.001 0.000 0.200 158 D C 0.020 176.268 176.300 -0.087 0.000 0.978 158 D CA 1.056 55.002 54.000 -0.089 0.000 0.833 158 D CB 0.228 40.993 40.800 -0.058 0.000 0.961 158 D HN 0.595 nan 8.370 nan 0.000 0.470 159 E N 1.212 121.384 120.200 -0.048 0.000 2.311 159 E HA 0.053 4.403 4.350 0.001 0.000 0.247 159 E C 0.913 177.479 176.600 -0.056 0.000 1.215 159 E CA -0.128 56.257 56.400 -0.026 0.000 0.957 159 E CB 0.667 30.380 29.700 0.023 0.000 1.020 159 E HN 0.134 nan 8.360 nan 0.000 0.461 160 A N 4.194 126.970 122.820 -0.074 0.000 1.978 160 A HA -0.124 4.197 4.320 0.001 0.000 0.220 160 A C 1.688 179.251 177.584 -0.035 0.000 1.170 160 A CA 1.641 53.622 52.037 -0.093 0.000 0.636 160 A CB -0.347 18.610 19.000 -0.072 0.000 0.810 160 A HN 0.594 nan 8.150 nan 0.000 0.448 161 G N -0.465 108.336 108.800 0.002 0.000 2.781 161 G HA2 0.016 3.977 3.960 0.001 0.000 0.157 161 G HA3 0.016 3.977 3.960 0.001 0.000 0.157 161 G C 0.325 175.275 174.900 0.084 0.000 1.823 161 G CA 0.152 45.272 45.100 0.033 0.000 0.932 161 G HN 0.557 nan 8.290 nan 0.000 0.398 162 E N 0.142 120.391 120.200 0.082 0.000 2.924 162 E HA -0.015 4.335 4.350 0.001 0.000 0.236 162 E C -0.128 176.594 176.600 0.202 0.000 1.028 162 E CA 0.066 56.529 56.400 0.104 0.000 0.952 162 E CB -0.104 29.636 29.700 0.066 0.000 0.918 162 E HN 0.313 nan 8.360 nan 0.000 0.536 163 F N 3.615 123.563 119.950 -0.004 0.000 2.360 163 F HA 0.123 4.650 4.527 0.001 0.000 0.295 163 F C 1.594 177.392 175.800 -0.004 0.000 0.844 163 F CA -0.116 57.881 58.000 -0.005 0.000 1.072 163 F CB 0.179 39.175 39.000 -0.007 0.000 1.005 163 F HN 0.383 nan 8.300 nan 0.000 0.727 164 E N 0.381 120.598 120.200 0.028 0.000 2.219 164 E HA -0.164 4.187 4.350 0.001 0.000 0.198 164 E C 1.804 178.339 176.600 -0.107 0.000 0.998 164 E CA 1.921 58.282 56.400 -0.064 0.000 0.818 164 E CB -0.365 29.345 29.700 0.017 0.000 0.741 164 E HN 0.424 nan 8.360 nan 0.000 0.477 165 T N 0.817 115.328 114.554 -0.070 0.000 2.809 165 T HA -0.056 4.294 4.350 0.001 0.000 0.260 165 T C 1.834 176.471 174.700 -0.106 0.000 1.039 165 T CA 0.933 62.994 62.100 -0.064 0.000 1.141 165 T CB 0.010 68.864 68.868 -0.024 0.000 0.869 165 T HN 0.157 nan 8.240 nan 0.000 0.437 166 K N 0.768 121.084 120.400 -0.140 0.000 2.063 166 K HA -0.070 4.251 4.320 0.001 0.000 0.208 166 K C 2.271 178.729 176.600 -0.235 0.000 1.048 166 K CA 1.358 57.547 56.287 -0.163 0.000 0.928 166 K CB -0.399 32.004 32.500 -0.160 0.000 0.713 166 K HN 0.295 nan 8.250 nan 0.000 0.442 167 I N 0.699 121.038 120.570 -0.384 0.000 2.252 167 I HA -0.230 3.941 4.170 0.001 0.000 0.245 167 I C 2.177 178.185 176.117 -0.181 0.000 1.102 167 I CA 1.331 62.433 61.300 -0.330 0.000 1.385 167 I CB -0.094 37.666 38.000 -0.400 0.000 1.064 167 I HN 0.091 nan 8.210 nan 0.000 0.414 168 A N 0.541 123.274 122.820 -0.145 0.000 1.933 168 A HA -0.066 4.255 4.320 0.001 0.000 0.218 168 A C 2.366 179.894 177.584 -0.093 0.000 1.175 168 A CA 1.571 53.554 52.037 -0.090 0.000 0.628 168 A CB -1.715 17.242 19.000 -0.071 0.000 0.814 168 A HN 0.546 nan 8.150 nan 0.000 0.444 169 G N 0.175 108.916 108.800 -0.097 0.000 2.421 169 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 169 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 169 G C 1.389 176.243 174.900 -0.076 0.000 1.171 169 G CA 1.124 46.163 45.100 -0.101 0.000 0.775 169 G HN 0.375 nan 8.290 nan 0.000 0.543 170 I N 1.220 121.783 120.570 -0.011 0.000 2.286 170 I HA -0.097 4.074 4.170 0.001 0.000 0.248 170 I C 2.510 178.603 176.117 -0.040 0.000 1.115 170 I CA 1.040 62.366 61.300 0.044 0.000 1.392 170 I CB -1.123 36.854 38.000 -0.039 0.000 1.065 170 I HN 0.356 nan 8.210 nan 0.000 0.418 171 E N 0.744 120.883 120.200 -0.101 0.000 2.204 171 E HA -0.123 4.228 4.350 0.001 0.000 0.194 171 E C 2.292 178.875 176.600 -0.029 0.000 0.989 171 E CA 0.986 57.319 56.400 -0.111 0.000 0.824 171 E CB -0.209 29.480 29.700 -0.019 0.000 0.756 171 E HN 0.575 nan 8.360 nan 0.000 0.477 172 G N 0.870 109.619 108.800 -0.085 0.000 2.394 172 G HA2 -0.223 3.737 3.960 0.001 0.000 0.214 172 G HA3 -0.223 3.737 3.960 0.001 0.000 0.214 172 G C 1.265 176.092 174.900 -0.121 0.000 1.176 172 G CA 0.381 45.405 45.100 -0.127 0.000 0.786 172 G HN 0.278 nan 8.290 nan 0.000 0.533 173 H N 0.256 119.312 119.070 -0.024 0.000 2.518 173 H HA 0.077 4.634 4.556 0.001 0.000 0.289 173 H C 2.500 177.816 175.328 -0.020 0.000 1.051 173 H CA 0.628 56.663 56.048 -0.022 0.000 1.280 173 H CB 0.038 29.782 29.762 -0.030 0.000 1.380 173 H HN 0.280 nan 8.280 nan 0.000 0.566 174 L N -0.268 120.994 121.223 0.066 0.000 2.179 174 L HA -0.012 4.328 4.340 0.001 0.000 0.208 174 L C 2.725 179.647 176.870 0.087 0.000 1.096 174 L CA 0.643 55.506 54.840 0.039 0.000 0.779 174 L CB -0.247 41.768 42.059 -0.072 0.000 0.922 174 L HN 0.176 nan 8.230 nan 0.000 0.443 175 A N -0.008 122.862 122.820 0.083 0.000 1.969 175 A HA -0.178 4.143 4.320 0.001 0.000 0.218 175 A C 2.106 179.714 177.584 0.040 0.000 1.169 175 A CA 1.263 53.340 52.037 0.066 0.000 0.635 175 A CB -0.263 18.761 19.000 0.039 0.000 0.810 175 A HN 0.419 nan 8.150 nan 0.000 0.445 176 E N 0.107 120.331 120.200 0.039 0.000 2.051 176 E HA -0.158 4.192 4.350 0.001 0.000 0.192 176 E C 1.724 178.347 176.600 0.038 0.000 0.991 176 E CA 1.445 57.868 56.400 0.039 0.000 0.799 176 E CB -0.458 29.279 29.700 0.063 0.000 0.748 176 E HN 0.886 nan 8.360 nan 0.000 0.449 177 I N -1.282 119.314 120.570 0.044 0.000 3.605 177 I HA 0.128 4.298 4.170 0.001 0.000 0.301 177 I C -0.356 175.777 176.117 0.026 0.000 1.267 177 I CA -0.130 61.189 61.300 0.031 0.000 1.236 177 I CB -0.157 37.861 38.000 0.029 0.000 1.010 177 I HN -0.088 nan 8.210 nan 0.000 0.491 178 R N 0.872 121.390 120.500 0.029 0.000 3.336 178 R HA -0.147 4.193 4.340 0.001 0.000 0.260 178 R C -0.085 176.234 176.300 0.031 0.000 1.032 178 R CA 0.867 56.981 56.100 0.023 0.000 0.693 178 R CB -2.295 28.012 30.300 0.011 0.000 1.134 178 R HN 0.659 nan 8.270 nan 0.000 0.433 179 A N 0.896 123.751 122.820 0.058 0.000 2.690 179 A HA 0.550 4.871 4.320 0.001 0.000 0.342 179 A C -0.200 177.470 177.584 0.144 0.000 1.410 179 A CA -0.583 51.504 52.037 0.083 0.000 0.958 179 A CB 0.344 19.392 19.000 0.079 0.000 1.153 179 A HN 0.111 nan 8.150 nan 0.000 0.497 180 K N 0.717 121.148 120.400 0.051 0.000 2.123 180 K HA 0.564 4.885 4.320 0.001 0.000 0.248 180 K C 0.209 176.761 176.600 -0.079 0.000 0.969 180 K CA -0.581 55.687 56.287 -0.031 0.000 0.882 180 K CB 0.679 33.145 32.500 -0.056 0.000 1.080 180 K HN 0.482 nan 8.250 nan 0.000 0.441 181 E N 1.337 121.409 120.200 -0.213 0.000 2.271 181 E HA -0.184 4.166 4.350 0.001 0.000 0.215 181 E C -1.645 174.869 176.600 -0.143 0.000 1.256 181 E CA 0.371 56.655 56.400 -0.193 0.000 0.678 181 E CB -0.850 28.783 29.700 -0.111 0.000 1.187 181 E HN 0.572 nan 8.360 nan 0.000 0.392 182 Y N -0.700 119.537 120.300 -0.104 0.000 2.598 182 Y HA 0.825 5.376 4.550 0.001 0.000 0.340 182 Y C -0.256 175.590 175.900 -0.089 0.000 1.038 182 Y CA -1.896 56.122 58.100 -0.137 0.000 1.100 182 Y CB 0.917 39.300 38.460 -0.127 0.000 1.281 182 Y HN -0.010 nan 8.280 nan 0.000 0.488 183 K N 0.494 121.035 120.400 0.236 0.000 2.270 183 K HA 0.666 4.986 4.320 0.001 0.000 0.255 183 K C -1.440 175.266 176.600 0.177 0.000 0.936 183 K CA -0.348 56.045 56.287 0.176 0.000 0.809 183 K CB 1.718 34.286 32.500 0.114 0.000 1.131 183 K HN 0.889 nan 8.250 nan 0.000 0.427 184 T N 1.835 116.471 114.554 0.137 0.000 2.841 184 T HA 0.520 4.871 4.350 0.001 0.000 0.283 184 T C -1.365 173.343 174.700 0.013 0.000 1.000 184 T CA -0.652 61.483 62.100 0.059 0.000 0.977 184 T CB 1.347 70.258 68.868 0.071 0.000 0.979 184 T HN 0.470 nan 8.240 nan 0.000 0.446 185 S N 1.123 116.810 115.700 -0.022 0.000 2.571 185 S HA 0.609 5.080 4.470 0.001 0.000 0.284 185 S C 0.069 174.661 174.600 -0.013 0.000 1.128 185 S CA -0.557 57.619 58.200 -0.040 0.000 0.970 185 S CB 0.973 64.113 63.200 -0.100 0.000 1.039 185 S HN 0.764 nan 8.310 nan 0.000 0.485 186 S N 2.470 118.181 115.700 0.019 0.000 3.082 186 S HA 0.302 4.772 4.470 0.001 0.000 0.253 186 S C -0.301 174.353 174.600 0.090 0.000 0.961 186 S CA -0.686 57.564 58.200 0.083 0.000 1.129 186 S CB -0.176 63.098 63.200 0.122 0.000 1.083 186 S HN 0.660 nan 8.310 nan 0.000 0.605 187 D N 2.389 122.820 120.400 0.051 0.000 2.349 187 D HA 0.370 5.011 4.640 0.001 0.000 0.239 187 D C 0.116 176.550 176.300 0.224 0.000 1.315 187 D CA 0.448 54.513 54.000 0.109 0.000 0.937 187 D CB 0.971 41.791 40.800 0.032 0.000 1.133 187 D HN 0.373 nan 8.370 nan 0.000 0.489 188 S N -1.128 114.760 115.700 0.313 0.000 2.607 188 S HA 0.566 5.036 4.470 0.001 0.000 0.273 188 S C -0.883 173.815 174.600 0.163 0.000 1.148 188 S CA -0.759 57.597 58.200 0.259 0.000 0.833 188 S CB 0.813 64.088 63.200 0.124 0.000 1.130 188 S HN 0.315 nan 8.310 nan 0.000 0.470 196 E N 1.285 121.448 120.200 -0.061 0.000 2.055 196 E HA -0.203 4.148 4.350 0.001 0.000 0.209 196 E C 1.514 178.071 176.600 -0.072 0.000 1.036 196 E CA 1.665 58.020 56.400 -0.075 0.000 0.849 196 E CB -0.012 29.619 29.700 -0.115 0.000 0.767 196 E HN 0.683 nan 8.360 nan 0.000 0.461 197 I N 0.098 120.599 120.570 -0.114 0.000 2.290 197 I HA -0.360 3.810 4.170 0.001 0.000 0.253 197 I C 1.927 178.046 176.117 0.003 0.000 1.112 197 I CA 1.275 62.491 61.300 -0.139 0.000 1.377 197 I CB -0.234 37.677 38.000 -0.148 0.000 1.060 197 I HN 0.252 nan 8.210 nan 0.000 0.428 198 C N 0.001 119.316 119.300 0.025 0.000 2.476 198 C HA -0.104 4.356 4.460 0.001 0.000 0.278 198 C C 2.417 177.492 174.990 0.141 0.000 1.274 198 C CA 0.841 59.903 59.018 0.074 0.000 1.713 198 C CB -1.111 26.643 27.740 0.024 0.000 2.039 198 C HN 0.524 nan 8.230 nan 0.000 0.484 199 D N 0.715 121.188 120.400 0.122 0.000 2.117 199 D HA -0.106 4.535 4.640 0.001 0.000 0.198 199 D C 1.942 178.395 176.300 0.254 0.000 0.982 199 D CA 0.889 55.009 54.000 0.201 0.000 0.828 199 D CB -0.613 40.264 40.800 0.129 0.000 0.967 199 D HN 0.302 nan 8.370 nan 0.000 0.464 200 L N 1.381 122.721 121.223 0.196 0.000 1.990 200 L HA -0.177 4.164 4.340 0.001 0.000 0.213 200 L C 2.183 179.361 176.870 0.513 0.000 1.072 200 L CA 2.137 57.150 54.840 0.289 0.000 0.755 200 L CB -0.974 41.177 42.059 0.152 0.000 0.889 200 L HN -0.016 nan 8.230 nan 0.000 0.432 201 A N -1.523 121.574 122.820 0.461 0.000 1.908 201 A HA -0.300 4.020 4.320 0.001 0.000 0.218 201 A C 2.328 180.167 177.584 0.426 0.000 1.181 201 A CA 1.910 54.216 52.037 0.448 0.000 0.627 201 A CB -1.285 17.916 19.000 0.336 0.000 0.818 201 A HN 0.656 nan 8.150 nan 0.000 0.445 202 Y N 0.655 121.085 120.300 0.217 0.000 2.181 202 Y HA -0.233 4.317 4.550 0.001 0.000 0.288 202 Y C 2.435 178.436 175.900 0.170 0.000 1.146 202 Y CA 2.074 60.270 58.100 0.160 0.000 1.164 202 Y CB -0.776 37.751 38.460 0.112 0.000 0.982 202 Y HN 0.481 nan 8.280 nan 0.000 0.515 203 Q N -1.420 118.467 119.800 0.143 0.000 2.135 203 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 203 Q C 2.061 178.065 176.000 0.007 0.000 0.981 203 Q CA 2.163 57.962 55.803 -0.007 0.000 0.856 203 Q CB -0.459 28.320 28.738 0.068 0.000 0.902 203 Q HN 0.619 nan 8.270 nan 0.000 0.425 204 Y N -0.564 119.771 120.300 0.058 0.000 2.181 204 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 204 Y C 2.272 178.137 175.900 -0.057 0.000 1.146 204 Y CA 1.020 59.142 58.100 0.036 0.000 1.164 204 Y CB -0.086 38.499 38.460 0.208 0.000 0.982 204 Y HN -0.057 nan 8.280 nan 0.000 0.515 205 V N 0.038 120.075 119.914 0.204 0.000 2.261 205 V HA -0.303 3.818 4.120 0.001 0.000 0.246 205 V C 2.354 178.323 176.094 -0.208 0.000 1.047 205 V CA 1.769 64.057 62.300 -0.019 0.000 1.015 205 V CB -0.495 31.300 31.823 -0.047 0.000 0.642 205 V HN 0.317 nan 8.190 nan 0.000 0.446 206 R N 0.618 120.961 120.500 -0.261 0.000 2.091 206 R HA -0.077 4.263 4.340 0.001 0.000 0.238 206 R C 2.290 178.492 176.300 -0.164 0.000 1.136 206 R CA 1.691 57.636 56.100 -0.258 0.000 0.959 206 R CB -1.329 28.752 30.300 -0.365 0.000 0.856 206 R HN 0.554 nan 8.270 nan 0.000 0.437 207 A N 0.058 122.782 122.820 -0.160 0.000 2.119 207 A HA 0.045 4.366 4.320 0.001 0.000 0.216 207 A C 2.106 179.603 177.584 -0.145 0.000 1.152 207 A CA 0.759 52.736 52.037 -0.101 0.000 0.708 207 A CB -0.076 18.862 19.000 -0.104 0.000 0.805 207 A HN 0.201 nan 8.150 nan 0.000 0.460 208 L N -0.736 120.284 121.223 -0.338 0.000 2.609 208 L HA 0.129 4.469 4.340 0.001 0.000 0.230 208 L C 1.327 178.014 176.870 -0.306 0.000 1.064 208 L CA 0.070 54.589 54.840 -0.535 0.000 0.873 208 L CB -0.113 41.329 42.059 -1.029 0.000 1.139 208 L HN 0.572 nan 8.230 nan 0.000 0.490 209 E N 0.000 120.064 120.200 -0.226 0.000 2.725 209 E HA 0.000 4.351 4.350 0.001 0.000 0.291 209 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 209 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440