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 2qls_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFA AVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.003 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 L N 2.478 123.698 121.223 -0.004 0.000 2.349 2 L HA -0.070 4.271 4.340 0.003 0.000 0.689 2 L C 0.272 177.132 176.870 -0.016 0.000 1.055 2 L CA 0.329 55.164 54.840 -0.008 0.000 1.394 2 L CB -0.534 41.525 42.059 0.000 0.000 2.124 2 L HN 0.951 nan 8.230 nan 0.000 0.975 3 S N 1.912 117.600 115.700 -0.019 0.000 2.632 3 S HA 0.538 5.010 4.470 0.003 0.000 0.267 3 S C -1.251 173.331 174.600 -0.029 0.000 1.276 3 S CA -0.806 57.381 58.200 -0.022 0.000 0.998 3 S CB 1.505 64.693 63.200 -0.021 0.000 0.953 3 S HN 0.382 nan 8.310 nan 0.000 0.547 4 P HA -0.229 nan 4.420 nan 0.000 0.220 4 P C 1.523 178.799 177.300 -0.040 0.000 1.155 4 P CA 2.478 65.558 63.100 -0.034 0.000 0.880 4 P CB -0.324 31.359 31.700 -0.027 0.000 0.790 5 A N -0.500 122.298 122.820 -0.037 0.000 1.873 5 A HA -0.206 4.116 4.320 0.003 0.000 0.215 5 A C 2.056 179.610 177.584 -0.051 0.000 1.186 5 A CA 1.931 53.945 52.037 -0.039 0.000 0.616 5 A CB -1.291 17.689 19.000 -0.033 0.000 0.823 5 A HN 0.122 nan 8.150 nan 0.000 0.442 6 D N 0.400 120.768 120.400 -0.052 0.000 2.106 6 D HA -0.188 4.454 4.640 0.003 0.000 0.191 6 D C 1.823 178.065 176.300 -0.096 0.000 0.997 6 D CA 1.859 55.818 54.000 -0.069 0.000 0.834 6 D CB -0.327 40.441 40.800 -0.054 0.000 0.956 6 D HN 0.617 nan 8.370 nan 0.000 0.448 7 K N 0.198 120.547 120.400 -0.085 0.000 2.228 7 K HA 0.015 4.337 4.320 0.003 0.000 0.202 7 K C 2.131 178.663 176.600 -0.112 0.000 1.051 7 K CA 0.742 56.960 56.287 -0.114 0.000 0.960 7 K CB -0.148 32.297 32.500 -0.091 0.000 0.743 7 K HN -0.004 nan 8.250 nan 0.000 0.458 8 T N 1.757 116.263 114.554 -0.080 0.000 2.821 8 T HA -0.095 4.257 4.350 0.003 0.000 0.267 8 T C 1.556 176.213 174.700 -0.071 0.000 1.046 8 T CA 1.337 63.397 62.100 -0.066 0.000 1.139 8 T CB -0.268 68.572 68.868 -0.048 0.000 0.871 8 T HN 0.357 nan 8.240 nan 0.000 0.454 9 N N 0.320 118.973 118.700 -0.079 0.000 2.216 9 N HA 0.042 4.784 4.740 0.003 0.000 0.183 9 N C 1.731 177.178 175.510 -0.104 0.000 1.017 9 N CA 0.706 53.710 53.050 -0.077 0.000 0.861 9 N CB -0.132 38.309 38.487 -0.078 0.000 0.986 9 N HN 0.301 nan 8.380 nan 0.000 0.428 10 I N 1.447 121.915 120.570 -0.171 0.000 2.133 10 I HA -0.229 3.943 4.170 0.003 0.000 0.238 10 I C 2.233 178.235 176.117 -0.192 0.000 1.074 10 I CA 1.165 62.296 61.300 -0.282 0.000 1.342 10 I CB -0.134 37.556 38.000 -0.517 0.000 1.053 10 I HN -0.022 nan 8.210 nan 0.000 0.404 11 K N 0.237 120.536 120.400 -0.169 0.000 2.077 11 K HA -0.276 4.046 4.320 0.003 0.000 0.213 11 K C 2.355 178.960 176.600 0.010 0.000 1.051 11 K CA 2.185 58.426 56.287 -0.077 0.000 0.929 11 K CB -0.338 32.115 32.500 -0.079 0.000 0.715 11 K HN 0.261 nan 8.250 nan 0.000 0.451 12 S N -0.388 115.305 115.700 -0.013 0.000 2.406 12 S HA -0.098 4.373 4.470 0.003 0.000 0.228 12 S C 1.764 176.374 174.600 0.016 0.000 1.020 12 S CA 1.698 59.900 58.200 0.002 0.000 0.965 12 S CB -0.201 62.990 63.200 -0.014 0.000 0.798 12 S HN 0.291 nan 8.310 nan 0.000 0.488 13 T N 0.393 114.964 114.554 0.030 0.000 2.951 13 T HA -0.010 4.342 4.350 0.003 0.000 0.268 13 T C 1.269 176.005 174.700 0.059 0.000 1.073 13 T CA 0.671 62.791 62.100 0.032 0.000 1.134 13 T CB -0.282 68.623 68.868 0.062 0.000 0.884 13 T HN 0.588 nan 8.240 nan 0.000 0.479 14 W N 1.770 123.009 121.300 -0.103 0.000 2.576 14 W HA -0.029 4.633 4.660 0.003 0.000 0.270 14 W C 1.162 177.645 176.519 -0.060 0.000 1.255 14 W CA 0.501 57.803 57.345 -0.072 0.000 1.314 14 W CB -0.006 29.400 29.460 -0.090 0.000 1.101 14 W HN 0.272 nan 8.180 nan 0.000 0.595 15 D N 0.313 120.769 120.400 0.094 0.000 2.104 15 D HA -0.196 4.446 4.640 0.003 0.000 0.194 15 D C 2.064 178.334 176.300 -0.050 0.000 0.994 15 D CA 1.834 55.843 54.000 0.014 0.000 0.830 15 D CB -0.152 40.661 40.800 0.022 0.000 0.959 15 D HN 0.096 nan 8.370 nan 0.000 0.452 16 K N -0.083 120.270 120.400 -0.078 0.000 2.211 16 K HA 0.001 4.322 4.320 0.003 0.000 0.203 16 K C 2.076 178.556 176.600 -0.199 0.000 1.050 16 K CA 0.424 56.645 56.287 -0.110 0.000 0.945 16 K CB 0.043 32.469 32.500 -0.123 0.000 0.732 16 K HN 0.225 nan 8.250 nan 0.000 0.451 17 I N 1.043 121.425 120.570 -0.312 0.000 2.614 17 I HA -0.178 3.994 4.170 0.003 0.000 0.258 17 I C 2.035 178.013 176.117 -0.231 0.000 1.189 17 I CA 0.562 61.670 61.300 -0.319 0.000 1.462 17 I CB -0.799 36.866 38.000 -0.559 0.000 1.092 17 I HN 0.283 nan 8.210 nan 0.000 0.442 18 G N 1.308 109.984 108.800 -0.206 0.000 3.719 18 G HA2 -0.444 3.517 3.960 0.003 0.000 0.266 18 G HA3 -0.444 3.517 3.960 0.003 0.000 0.266 18 G C 1.409 176.175 174.900 -0.224 0.000 0.902 18 G CA 1.023 46.022 45.100 -0.169 0.000 0.775 18 G HN 0.482 nan 8.290 nan 0.000 1.342 19 G N -1.451 107.216 108.800 -0.221 0.000 2.708 19 G HA2 0.065 4.027 3.960 0.003 0.000 0.210 19 G HA3 0.065 4.027 3.960 0.003 0.000 0.210 19 G C 1.234 175.840 174.900 -0.491 0.000 1.141 19 G CA 1.128 46.030 45.100 -0.330 0.000 0.788 19 G HN 0.760 nan 8.290 nan 0.000 0.531 20 H N -0.275 118.531 119.070 -0.440 0.000 2.551 20 H HA 0.306 4.864 4.556 0.003 0.000 0.271 20 H C 2.543 177.259 175.328 -1.021 0.000 0.984 20 H CA 0.355 55.951 56.048 -0.754 0.000 1.164 20 H CB 0.397 29.607 29.762 -0.919 0.000 1.437 20 H HN 0.370 nan 8.280 nan 0.000 0.550 21 A N 1.202 123.661 122.820 -0.602 0.000 1.873 21 A HA -0.167 4.155 4.320 0.003 0.000 0.218 21 A C 2.721 180.145 177.584 -0.266 0.000 1.193 21 A CA 1.933 53.694 52.037 -0.460 0.000 0.629 21 A CB -1.158 17.695 19.000 -0.245 0.000 0.826 21 A HN 0.453 nan 8.150 nan 0.000 0.447 22 G N -1.024 107.662 108.800 -0.189 0.000 2.408 22 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 22 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 22 G C 1.144 176.012 174.900 -0.053 0.000 1.150 22 G CA 1.107 46.160 45.100 -0.079 0.000 0.776 22 G HN 0.442 nan 8.290 nan 0.000 0.542 23 D N -0.582 119.765 120.400 -0.088 0.000 2.264 23 D HA -0.031 4.610 4.640 0.003 0.000 0.208 23 D C 1.861 178.247 176.300 0.142 0.000 0.966 23 D CA 0.541 54.552 54.000 0.018 0.000 0.864 23 D CB -0.085 40.738 40.800 0.038 0.000 0.933 23 D HN 0.574 nan 8.370 nan 0.000 0.499 24 Y N 0.046 120.288 120.300 -0.097 0.000 2.269 24 Y HA 0.019 4.570 4.550 0.003 0.000 0.294 24 Y C 2.637 178.490 175.900 -0.079 0.000 1.120 24 Y CA 0.231 58.250 58.100 -0.135 0.000 1.159 24 Y CB -0.090 38.263 38.460 -0.178 0.000 1.024 24 Y HN -0.023 nan 8.280 nan 0.000 0.532 25 G N 0.504 109.376 108.800 0.120 0.000 2.491 25 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 25 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 25 G C 1.857 176.766 174.900 0.014 0.000 1.180 25 G CA 1.080 46.213 45.100 0.055 0.000 0.774 25 G HN 0.483 nan 8.290 nan 0.000 0.562 26 G N 0.089 108.905 108.800 0.027 0.000 2.432 26 G HA2 -0.141 3.821 3.960 0.003 0.000 0.219 26 G HA3 -0.141 3.821 3.960 0.003 0.000 0.219 26 G C 1.541 176.436 174.900 -0.009 0.000 1.135 26 G CA 1.173 46.281 45.100 0.014 0.000 0.767 26 G HN 0.552 nan 8.290 nan 0.000 0.550 27 E N 0.455 120.664 120.200 0.016 0.000 2.072 27 E HA -0.036 4.316 4.350 0.003 0.000 0.191 27 E C 2.818 179.377 176.600 -0.068 0.000 0.985 27 E CA 0.874 57.268 56.400 -0.011 0.000 0.801 27 E CB -0.234 29.477 29.700 0.019 0.000 0.750 27 E HN 0.309 nan 8.360 nan 0.000 0.452 28 A N 1.507 124.286 122.820 -0.068 0.000 1.892 28 A HA -0.227 4.095 4.320 0.003 0.000 0.218 28 A C 2.241 179.715 177.584 -0.183 0.000 1.188 28 A CA 1.592 53.564 52.037 -0.107 0.000 0.631 28 A CB -0.938 18.007 19.000 -0.091 0.000 0.822 28 A HN 0.348 nan 8.150 nan 0.000 0.447 29 L N -0.676 120.394 121.223 -0.254 0.000 2.043 29 L HA -0.253 4.089 4.340 0.003 0.000 0.212 29 L C 2.529 178.951 176.870 -0.748 0.000 1.075 29 L CA 1.869 56.376 54.840 -0.556 0.000 0.752 29 L CB -0.712 41.007 42.059 -0.567 0.000 0.891 29 L HN 0.509 nan 8.230 nan 0.000 0.432 30 D N 0.375 120.556 120.400 -0.365 0.000 2.078 30 D HA -0.195 4.447 4.640 0.003 0.000 0.193 30 D C 2.233 178.455 176.300 -0.131 0.000 0.990 30 D CA 1.356 55.250 54.000 -0.175 0.000 0.827 30 D CB 0.037 40.811 40.800 -0.044 0.000 0.975 30 D HN 0.197 nan 8.370 nan 0.000 0.451 31 R N -0.400 120.034 120.500 -0.110 0.000 2.153 31 R HA -0.159 4.183 4.340 0.003 0.000 0.252 31 R C 2.366 178.641 176.300 -0.042 0.000 1.158 31 R CA 1.998 58.057 56.100 -0.068 0.000 0.975 31 R CB -0.413 29.854 30.300 -0.055 0.000 0.871 31 R HN 0.262 nan 8.270 nan 0.000 0.450 32 T N 0.194 114.669 114.554 -0.131 0.000 2.851 32 T HA -0.018 4.334 4.350 0.003 0.000 0.262 32 T C 1.356 176.131 174.700 0.125 0.000 1.043 32 T CA 0.876 63.000 62.100 0.040 0.000 1.140 32 T CB -0.155 68.631 68.868 -0.137 0.000 0.872 32 T HN 0.047 nan 8.240 nan 0.000 0.446 33 F N 2.112 122.101 119.950 0.065 0.000 2.216 33 F HA 0.025 4.554 4.527 0.002 0.000 0.300 33 F C 2.553 178.364 175.800 0.019 0.000 1.085 33 F CA 0.322 58.351 58.000 0.048 0.000 1.326 33 F CB -0.970 38.032 39.000 0.003 0.000 1.027 33 F HN 0.239 nan 8.300 nan 0.000 0.497 34 Q N -0.418 119.483 119.800 0.169 0.000 2.062 34 Q HA -0.082 4.260 4.340 0.003 0.000 0.196 34 Q C 2.325 178.280 176.000 -0.075 0.000 0.967 34 Q CA 1.639 57.472 55.803 0.050 0.000 0.832 34 Q CB -0.281 28.468 28.738 0.019 0.000 0.899 34 Q HN 0.290 nan 8.270 nan 0.000 0.442 35 S N 0.459 116.038 115.700 -0.201 0.000 2.387 35 S HA -0.033 4.438 4.470 0.003 0.000 0.226 35 S C 0.282 174.352 174.600 -0.883 0.000 1.026 35 S CA 0.841 58.692 58.200 -0.581 0.000 0.972 35 S CB 0.019 62.764 63.200 -0.757 0.000 0.814 35 S HN 0.196 nan 8.310 nan 0.000 0.477 36 F N 0.742 120.747 119.950 0.092 0.000 2.453 36 F HA 0.426 4.955 4.527 0.004 0.000 0.358 36 F C -2.375 173.509 175.800 0.141 0.000 1.129 36 F CA -2.468 55.593 58.000 0.101 0.000 1.200 36 F CB 1.006 40.059 39.000 0.089 0.000 1.431 36 F HN -0.089 nan 8.300 nan 0.000 0.503 37 P HA -0.137 nan 4.420 nan 0.000 0.219 37 P C 1.769 179.174 177.300 0.175 0.000 1.146 37 P CA 1.451 64.651 63.100 0.167 0.000 0.808 37 P CB 0.225 31.980 31.700 0.091 0.000 0.779 38 T N -0.863 113.808 114.554 0.194 0.000 2.737 38 T HA -0.194 4.158 4.350 0.003 0.000 0.269 38 T C 1.850 176.700 174.700 0.251 0.000 1.040 38 T CA 2.148 64.356 62.100 0.180 0.000 1.142 38 T CB -1.221 67.756 68.868 0.182 0.000 0.861 38 T HN 0.356 nan 8.240 nan 0.000 0.456 39 T N 0.497 115.249 114.554 0.330 0.000 2.822 39 T HA -0.143 4.208 4.350 0.003 0.000 0.270 39 T C 1.698 176.678 174.700 0.466 0.000 1.064 39 T CA 1.229 63.598 62.100 0.448 0.000 1.131 39 T CB -0.407 68.758 68.868 0.495 0.000 0.858 39 T HN 0.397 nan 8.240 nan 0.000 0.483 40 K N 0.315 120.839 120.400 0.206 0.000 2.504 40 K HA 0.067 4.388 4.320 0.003 0.000 0.195 40 K C 2.292 178.938 176.600 0.076 0.000 1.036 40 K CA 0.811 57.067 56.287 -0.051 0.000 0.984 40 K CB -0.234 32.173 32.500 -0.154 0.000 0.788 40 K HN 0.312 nan 8.250 nan 0.000 0.488 41 T N 0.153 114.766 114.554 0.098 0.000 2.849 41 T HA -0.139 4.213 4.350 0.003 0.000 0.270 41 T C 0.921 175.494 174.700 -0.212 0.000 1.066 41 T CA 1.260 63.308 62.100 -0.086 0.000 1.130 41 T CB -0.146 68.609 68.868 -0.187 0.000 0.864 41 T HN 0.288 nan 8.240 nan 0.000 0.481 42 Y N -0.843 119.418 120.300 -0.066 0.000 2.511 42 Y HA 0.263 4.815 4.550 0.003 0.000 0.279 42 Y C 0.375 175.862 175.900 -0.689 0.000 1.157 42 Y CA -0.145 57.736 58.100 -0.366 0.000 1.300 42 Y CB 0.127 38.279 38.460 -0.513 0.000 1.052 42 Y HN 0.161 nan 8.280 nan 0.000 0.529 43 F N 0.357 120.221 119.950 -0.143 0.000 2.798 43 F HA 0.354 4.882 4.527 0.002 0.000 0.333 43 F C -1.904 173.759 175.800 -0.229 0.000 1.324 43 F CA -2.698 55.052 58.000 -0.416 0.000 1.183 43 F CB 0.332 38.900 39.000 -0.720 0.000 1.132 43 F HN -0.095 nan 8.300 nan 0.000 0.521 44 P HA -0.147 nan 4.420 nan 0.000 0.229 44 P C 1.240 178.672 177.300 0.220 0.000 1.160 44 P CA 1.397 64.561 63.100 0.106 0.000 0.777 44 P CB -0.172 31.555 31.700 0.046 0.000 0.814 45 H N -2.128 117.001 119.070 0.097 0.000 2.548 45 H HA 0.161 4.719 4.556 0.003 0.000 0.268 45 H C 0.582 176.155 175.328 0.409 0.000 0.975 45 H CA -0.562 55.615 56.048 0.215 0.000 1.195 45 H CB -1.395 28.499 29.762 0.220 0.000 1.397 45 H HN 0.146 nan 8.280 nan 0.000 0.572 46 F N 1.880 121.708 119.950 -0.204 0.000 2.375 46 F HA 0.114 4.643 4.527 0.003 0.000 0.333 46 F C 1.061 176.812 175.800 -0.083 0.000 1.104 46 F CA -1.106 56.794 58.000 -0.168 0.000 1.149 46 F CB 1.211 40.090 39.000 -0.201 0.000 1.190 46 F HN 0.031 nan 8.300 nan 0.000 0.533 47 D N 4.422 124.845 120.400 0.038 0.000 2.352 47 D HA 0.110 4.752 4.640 0.003 0.000 0.245 47 D C 0.070 176.380 176.300 0.017 0.000 1.224 47 D CA -0.024 53.982 54.000 0.010 0.000 0.879 47 D CB 0.753 41.538 40.800 -0.025 0.000 1.057 47 D HN 0.538 nan 8.370 nan 0.000 0.491 48 L N 3.508 124.739 121.223 0.013 0.000 2.783 48 L HA 0.050 4.392 4.340 0.003 0.000 0.236 48 L C 0.860 177.745 176.870 0.024 0.000 1.225 48 L CA -0.260 54.571 54.840 -0.014 0.000 1.026 48 L CB 0.030 41.993 42.059 -0.159 0.000 1.314 48 L HN 0.288 nan 8.230 nan 0.000 0.489 49 S N -1.874 113.843 115.700 0.028 0.000 2.537 49 S HA 0.356 4.827 4.470 0.003 0.000 0.275 49 S C -1.557 173.073 174.600 0.050 0.000 1.272 49 S CA -1.208 57.014 58.200 0.036 0.000 1.050 49 S CB 1.527 64.738 63.200 0.019 0.000 0.961 49 S HN -0.094 nan 8.310 nan 0.000 0.496 50 P HA -0.261 nan 4.420 nan 0.000 0.221 50 P C 1.424 178.747 177.300 0.039 0.000 0.967 50 P CA 2.509 65.639 63.100 0.051 0.000 1.038 50 P CB -0.589 31.131 31.700 0.033 0.000 0.731 51 G N -1.542 107.272 108.800 0.025 0.000 2.882 51 G HA2 -0.034 3.928 3.960 0.003 0.000 0.206 51 G HA3 -0.034 3.928 3.960 0.003 0.000 0.206 51 G C 0.455 175.362 174.900 0.012 0.000 1.155 51 G CA 0.327 45.438 45.100 0.018 0.000 0.800 51 G HN 0.516 nan 8.290 nan 0.000 0.524 52 S N -0.204 115.504 115.700 0.014 0.000 2.562 52 S HA 0.416 4.888 4.470 0.003 0.000 0.281 52 S C 1.736 176.319 174.600 -0.027 0.000 1.333 52 S CA 0.254 58.447 58.200 -0.012 0.000 1.052 52 S CB 1.264 64.456 63.200 -0.014 0.000 0.884 52 S HN 0.410 nan 8.310 nan 0.000 0.506 53 A N 4.075 126.867 122.820 -0.048 0.000 2.014 53 A HA -0.022 4.299 4.320 0.003 0.000 0.218 53 A C 2.161 179.688 177.584 -0.096 0.000 1.163 53 A CA 1.130 53.136 52.037 -0.051 0.000 0.652 53 A CB -0.534 18.441 19.000 -0.042 0.000 0.808 53 A HN 0.946 nan 8.150 nan 0.000 0.449 54 Q N -0.552 119.137 119.800 -0.185 0.000 2.046 54 Q HA -0.100 4.242 4.340 0.003 0.000 0.200 54 Q C 2.135 177.945 176.000 -0.316 0.000 0.975 54 Q CA 1.602 57.165 55.803 -0.401 0.000 0.836 54 Q CB -0.296 28.003 28.738 -0.732 0.000 0.896 54 Q HN 0.463 nan 8.270 nan 0.000 0.428 55 V N 1.335 121.172 119.914 -0.130 0.000 2.332 55 V HA -0.286 3.836 4.120 0.003 0.000 0.248 55 V C 2.105 178.256 176.094 0.095 0.000 1.055 55 V CA 1.784 64.147 62.300 0.106 0.000 1.038 55 V CB -0.396 31.509 31.823 0.136 0.000 0.651 55 V HN 0.293 nan 8.190 nan 0.000 0.450 56 K N -0.294 120.127 120.400 0.036 0.000 2.147 56 K HA -0.110 4.212 4.320 0.003 0.000 0.205 56 K C 2.203 178.836 176.600 0.055 0.000 1.049 56 K CA 1.344 57.655 56.287 0.039 0.000 0.936 56 K CB -0.298 32.213 32.500 0.018 0.000 0.722 56 K HN 0.497 nan 8.250 nan 0.000 0.446 57 A N 0.220 123.072 122.820 0.054 0.000 2.014 57 A HA -0.173 4.149 4.320 0.003 0.000 0.218 57 A C 1.898 179.578 177.584 0.161 0.000 1.163 57 A CA 1.237 53.323 52.037 0.081 0.000 0.652 57 A CB -0.496 18.531 19.000 0.046 0.000 0.808 57 A HN 0.394 nan 8.150 nan 0.000 0.449 58 H N -0.987 118.151 119.070 0.113 0.000 2.451 58 H HA 0.027 4.584 4.556 0.003 0.000 0.294 58 H C 2.242 177.660 175.328 0.150 0.000 1.028 58 H CA 0.939 57.104 56.048 0.195 0.000 1.349 58 H CB -0.118 29.860 29.762 0.360 0.000 1.444 58 H HN 0.422 nan 8.280 nan 0.000 0.538 59 G N 1.734 110.594 108.800 0.100 0.000 2.606 59 G HA2 -0.373 3.589 3.960 0.003 0.000 0.221 59 G HA3 -0.373 3.589 3.960 0.003 0.000 0.221 59 G C 1.722 176.625 174.900 0.005 0.000 1.152 59 G CA 1.403 46.511 45.100 0.014 0.000 0.765 59 G HN 0.387 nan 8.290 nan 0.000 0.595 60 K N 0.398 120.818 120.400 0.033 0.000 2.026 60 K HA -0.004 4.317 4.320 0.003 0.000 0.208 60 K C 2.541 179.160 176.600 0.033 0.000 1.048 60 K CA 1.280 57.585 56.287 0.031 0.000 0.929 60 K CB -0.186 32.335 32.500 0.034 0.000 0.713 60 K HN 0.211 nan 8.250 nan 0.000 0.439 61 K N 0.628 121.045 120.400 0.029 0.000 2.059 61 K HA -0.187 4.134 4.320 0.003 0.000 0.212 61 K C 2.104 178.696 176.600 -0.013 0.000 1.050 61 K CA 1.796 58.095 56.287 0.021 0.000 0.927 61 K CB -0.311 32.236 32.500 0.077 0.000 0.714 61 K HN -0.036 nan 8.250 nan 0.000 0.447 62 V N 1.083 120.937 119.914 -0.100 0.000 2.229 62 V HA -0.271 3.850 4.120 0.003 0.000 0.243 62 V C 2.340 178.477 176.094 0.072 0.000 1.042 62 V CA 1.969 64.240 62.300 -0.049 0.000 1.000 62 V CB -0.947 30.811 31.823 -0.107 0.000 0.637 62 V HN 0.409 nan 8.190 nan 0.000 0.446 63 A N 0.405 123.291 122.820 0.111 0.000 1.923 63 A HA -0.406 3.915 4.320 0.003 0.000 0.222 63 A C 1.939 179.673 177.584 0.250 0.000 1.258 63 A CA 2.697 54.869 52.037 0.224 0.000 0.670 63 A CB -1.034 18.048 19.000 0.137 0.000 0.834 63 A HN 0.603 nan 8.150 nan 0.000 0.470 64 D N -0.322 120.169 120.400 0.152 0.000 2.092 64 D HA -0.100 4.542 4.640 0.003 0.000 0.193 64 D C 2.309 178.693 176.300 0.139 0.000 0.994 64 D CA 1.790 55.876 54.000 0.144 0.000 0.828 64 D CB -0.733 40.125 40.800 0.096 0.000 0.963 64 D HN 0.494 nan 8.370 nan 0.000 0.450 65 A N 0.988 123.871 122.820 0.106 0.000 1.892 65 A HA -0.190 4.132 4.320 0.003 0.000 0.218 65 A C 2.460 180.089 177.584 0.076 0.000 1.188 65 A CA 1.231 53.314 52.037 0.076 0.000 0.631 65 A CB -0.942 18.093 19.000 0.058 0.000 0.822 65 A HN 0.237 nan 8.150 nan 0.000 0.447 66 L N -0.877 120.418 121.223 0.121 0.000 2.042 66 L HA -0.209 4.133 4.340 0.003 0.000 0.210 66 L C 2.857 179.712 176.870 -0.025 0.000 1.076 66 L CA 1.984 56.883 54.840 0.098 0.000 0.749 66 L CB -1.092 41.128 42.059 0.268 0.000 0.893 66 L HN 0.410 nan 8.230 nan 0.000 0.432 67 T N -1.405 113.233 114.554 0.139 0.000 2.643 67 T HA -0.204 4.147 4.350 0.003 0.000 0.264 67 T C 1.863 176.592 174.700 0.048 0.000 1.045 67 T CA 1.962 64.140 62.100 0.129 0.000 1.155 67 T CB -0.378 68.726 68.868 0.394 0.000 0.863 67 T HN 0.293 nan 8.240 nan 0.000 0.420 68 T N 1.720 116.337 114.554 0.105 0.000 2.751 68 T HA -0.192 4.160 4.350 0.003 0.000 0.268 68 T C 2.153 176.945 174.700 0.154 0.000 1.045 68 T CA 1.360 63.535 62.100 0.125 0.000 1.142 68 T CB -0.504 68.410 68.868 0.077 0.000 0.851 68 T HN 0.466 nan 8.240 nan 0.000 0.474 69 A N 0.631 123.496 122.820 0.075 0.000 1.840 69 A HA -0.002 4.319 4.320 0.003 0.000 0.214 69 A C 2.521 180.158 177.584 0.088 0.000 1.198 69 A CA 1.341 53.440 52.037 0.104 0.000 0.608 69 A CB -1.016 18.045 19.000 0.103 0.000 0.839 69 A HN 0.332 nan 8.150 nan 0.000 0.443 70 V N 0.271 120.124 119.914 -0.102 0.000 2.357 70 V HA -0.380 3.741 4.120 0.003 0.000 0.257 70 V C 2.940 178.944 176.094 -0.149 0.000 1.082 70 V CA 2.259 64.371 62.300 -0.313 0.000 1.078 70 V CB -1.312 30.116 31.823 -0.659 0.000 0.663 70 V HN 0.636 nan 8.190 nan 0.000 0.455 71 A N -1.109 121.680 122.820 -0.052 0.000 2.014 71 A HA -0.117 4.205 4.320 0.003 0.000 0.218 71 A C 1.275 178.679 177.584 -0.299 0.000 1.163 71 A CA 1.301 53.257 52.037 -0.134 0.000 0.652 71 A CB -0.417 18.537 19.000 -0.077 0.000 0.808 71 A HN 0.745 nan 8.150 nan 0.000 0.449 72 H N -0.915 118.136 119.070 -0.031 0.000 2.429 72 H HA 0.439 4.997 4.556 0.003 0.000 0.237 72 H C 0.476 175.795 175.328 -0.014 0.000 1.378 72 H CA -0.440 55.596 56.048 -0.020 0.000 1.170 72 H CB -0.054 29.701 29.762 -0.013 0.000 1.671 72 H HN 0.222 nan 8.280 nan 0.000 0.541 73 L N -0.301 120.946 121.223 0.040 0.000 2.642 73 L HA -0.104 4.238 4.340 0.003 0.000 0.236 73 L C 0.457 177.345 176.870 0.031 0.000 1.169 73 L CA 1.398 56.259 54.840 0.035 0.000 0.851 73 L CB 0.073 42.121 42.059 -0.018 0.000 0.968 73 L HN 0.444 nan 8.230 nan 0.000 0.453 74 D N -1.957 118.464 120.400 0.035 0.000 2.454 74 D HA -0.029 4.613 4.640 0.003 0.000 0.219 74 D C 0.396 176.714 176.300 0.030 0.000 1.081 74 D CA 0.245 54.257 54.000 0.019 0.000 0.867 74 D CB 0.501 41.305 40.800 0.007 0.000 1.054 74 D HN 0.056 nan 8.370 nan 0.000 0.500 75 D N 0.386 120.822 120.400 0.059 0.000 2.739 75 D HA 0.164 4.806 4.640 0.003 0.000 0.335 75 D C 0.945 177.262 176.300 0.028 0.000 1.216 75 D CA -0.111 53.914 54.000 0.041 0.000 0.808 75 D CB 0.130 40.962 40.800 0.052 0.000 1.121 75 D HN -0.067 nan 8.370 nan 0.000 0.499 76 L N 0.859 122.092 121.223 0.016 0.000 2.046 76 L HA -0.000 4.342 4.340 0.003 0.000 0.208 76 L C -0.561 176.282 176.870 -0.045 0.000 1.077 76 L CA 1.254 56.089 54.840 -0.008 0.000 0.747 76 L CB -1.323 40.730 42.059 -0.011 0.000 0.896 76 L HN 0.284 nan 8.230 nan 0.000 0.432 77 P HA -0.101 nan 4.420 nan 0.000 0.220 77 P C 1.566 178.828 177.300 -0.064 0.000 1.148 77 P CA 1.441 64.504 63.100 -0.061 0.000 0.803 77 P CB -0.162 31.506 31.700 -0.055 0.000 0.782 78 G N 0.771 109.536 108.800 -0.057 0.000 2.453 78 G HA2 -0.241 3.720 3.960 0.003 0.000 0.215 78 G HA3 -0.241 3.720 3.960 0.003 0.000 0.215 78 G C 1.723 176.559 174.900 -0.106 0.000 1.201 78 G CA 1.014 46.074 45.100 -0.068 0.000 0.784 78 G HN 0.305 nan 8.290 nan 0.000 0.545 79 A N -0.122 122.606 122.820 -0.152 0.000 2.042 79 A HA 0.066 4.388 4.320 0.003 0.000 0.222 79 A C 2.115 179.613 177.584 -0.142 0.000 1.167 79 A CA 1.424 53.317 52.037 -0.240 0.000 0.649 79 A CB -0.249 18.552 19.000 -0.333 0.000 0.809 79 A HN 0.395 nan 8.150 nan 0.000 0.457 80 L N -0.679 120.485 121.223 -0.098 0.000 3.016 80 L HA 0.043 4.385 4.340 0.003 0.000 0.267 80 L C 2.117 178.953 176.870 -0.057 0.000 1.182 80 L CA 0.554 55.352 54.840 -0.069 0.000 0.997 80 L CB 0.286 42.301 42.059 -0.074 0.000 1.354 80 L HN 0.439 nan 8.230 nan 0.000 0.569 81 S N 1.045 116.705 115.700 -0.065 0.000 2.369 81 S HA -0.321 4.150 4.470 0.003 0.000 0.225 81 S C 2.182 176.754 174.600 -0.047 0.000 1.043 81 S CA 1.421 59.582 58.200 -0.066 0.000 1.074 81 S CB -0.619 62.541 63.200 -0.067 0.000 0.962 81 S HN 0.395 nan 8.310 nan 0.000 0.433 82 A N 1.834 124.636 122.820 -0.030 0.000 1.940 82 A HA 0.039 4.361 4.320 0.003 0.000 0.219 82 A C 2.308 179.910 177.584 0.031 0.000 1.176 82 A CA 1.606 53.639 52.037 -0.006 0.000 0.631 82 A CB -0.976 18.028 19.000 0.006 0.000 0.814 82 A HN 0.521 nan 8.150 nan 0.000 0.446 83 L N -0.277 120.979 121.223 0.056 0.000 2.362 83 L HA -0.121 4.220 4.340 0.003 0.000 0.219 83 L C 2.801 179.778 176.870 0.178 0.000 1.134 83 L CA 1.197 56.134 54.840 0.163 0.000 0.807 83 L CB -0.185 41.965 42.059 0.152 0.000 0.927 83 L HN 0.578 nan 8.230 nan 0.000 0.447 84 S N -0.562 115.161 115.700 0.040 0.000 2.387 84 S HA -0.141 4.330 4.470 0.003 0.000 0.221 84 S C 1.609 176.188 174.600 -0.035 0.000 1.041 84 S CA 0.793 58.983 58.200 -0.018 0.000 0.959 84 S CB -0.102 63.046 63.200 -0.087 0.000 0.843 84 S HN 0.321 nan 8.310 nan 0.000 0.488 85 D N 1.521 121.883 120.400 -0.063 0.000 2.200 85 D HA -0.138 4.504 4.640 0.003 0.000 0.192 85 D C 1.780 178.120 176.300 0.067 0.000 1.008 85 D CA 1.286 55.256 54.000 -0.051 0.000 0.872 85 D CB -0.362 40.400 40.800 -0.064 0.000 0.923 85 D HN 0.354 nan 8.370 nan 0.000 0.447 86 L N -0.751 120.508 121.223 0.061 0.000 2.209 86 L HA -0.100 4.241 4.340 0.003 0.000 0.207 86 L C 1.629 178.475 176.870 -0.040 0.000 1.094 86 L CA 1.482 56.326 54.840 0.007 0.000 0.790 86 L CB -0.156 41.886 42.059 -0.030 0.000 0.932 86 L HN 0.125 nan 8.230 nan 0.000 0.447 87 H N -0.846 118.260 119.070 0.060 0.000 2.399 87 H HA 0.118 4.676 4.556 0.003 0.000 0.300 87 H C 2.191 177.562 175.328 0.071 0.000 1.048 87 H CA 1.373 57.477 56.048 0.093 0.000 1.370 87 H CB 0.254 30.106 29.762 0.151 0.000 1.428 87 H HN 0.399 nan 8.280 nan 0.000 0.534 88 A N -0.100 122.732 122.820 0.021 0.000 1.855 88 A HA -0.133 4.189 4.320 0.003 0.000 0.213 88 A C 1.827 179.484 177.584 0.120 0.000 1.195 88 A CA 1.148 53.056 52.037 -0.216 0.000 0.610 88 A CB -0.732 17.942 19.000 -0.542 0.000 0.837 88 A HN 0.378 nan 8.150 nan 0.000 0.444 89 Y N -0.072 120.195 120.300 -0.055 0.000 2.243 89 Y HA 0.025 4.577 4.550 0.002 0.000 0.293 89 Y C 2.407 178.315 175.900 0.013 0.000 1.124 89 Y CA 1.585 59.682 58.100 -0.005 0.000 1.159 89 Y CB -0.166 38.279 38.460 -0.024 0.000 1.008 89 Y HN 0.332 nan 8.280 nan 0.000 0.527 90 K N -0.482 119.993 120.400 0.126 0.000 2.056 90 K HA 0.027 4.348 4.320 0.003 0.000 0.205 90 K C 1.961 178.568 176.600 0.011 0.000 1.035 90 K CA 0.806 57.103 56.287 0.017 0.000 0.955 90 K CB -0.295 32.209 32.500 0.008 0.000 0.769 90 K HN 0.148 nan 8.250 nan 0.000 0.447 91 L N 1.346 122.584 121.223 0.025 0.000 2.141 91 L HA -0.050 4.292 4.340 0.003 0.000 0.209 91 L C 0.189 177.163 176.870 0.174 0.000 1.094 91 L CA 0.814 55.689 54.840 0.057 0.000 0.763 91 L CB -0.522 41.527 42.059 -0.018 0.000 0.908 91 L HN 0.279 nan 8.230 nan 0.000 0.437 92 R N -0.858 119.771 120.500 0.215 0.000 3.251 92 R HA -0.146 4.196 4.340 0.003 0.000 0.249 92 R C -0.433 176.106 176.300 0.398 0.000 0.949 92 R CA -0.132 56.164 56.100 0.326 0.000 0.645 92 R CB -2.843 27.587 30.300 0.217 0.000 1.065 92 R HN 0.133 nan 8.270 nan 0.000 0.452 93 V N 1.461 121.611 119.914 0.393 0.000 2.655 93 V HA -0.018 4.103 4.120 0.003 0.000 0.300 93 V C 1.082 177.404 176.094 0.380 0.000 1.044 93 V CA 0.152 62.611 62.300 0.264 0.000 1.095 93 V CB 1.127 32.956 31.823 0.009 0.000 0.952 93 V HN 0.258 nan 8.190 nan 0.000 0.485 94 D N 7.014 127.570 120.400 0.261 0.000 2.317 94 D HA 0.194 4.836 4.640 0.003 0.000 0.252 94 D C -1.510 174.938 176.300 0.248 0.000 1.174 94 D CA -2.130 51.987 54.000 0.196 0.000 0.866 94 D CB 1.925 42.834 40.800 0.181 0.000 1.127 94 D HN 0.196 nan 8.370 nan 0.000 0.467 95 P HA -0.158 nan 4.420 nan 0.000 0.218 95 P C 1.718 179.203 177.300 0.309 0.000 1.148 95 P CA 0.424 63.764 63.100 0.400 0.000 0.822 95 P CB 0.242 32.056 31.700 0.190 0.000 0.784 96 V N 0.140 120.141 119.914 0.146 0.000 2.363 96 V HA -0.333 3.789 4.120 0.003 0.000 0.254 96 V C 2.023 178.134 176.094 0.027 0.000 1.074 96 V CA 2.369 64.713 62.300 0.074 0.000 1.069 96 V CB -1.634 30.214 31.823 0.041 0.000 0.659 96 V HN 0.159 nan 8.190 nan 0.000 0.455 97 N N -0.606 118.089 118.700 -0.009 0.000 2.205 97 N HA -0.149 4.592 4.740 0.003 0.000 0.186 97 N C 1.526 176.851 175.510 -0.308 0.000 1.015 97 N CA 1.377 54.306 53.050 -0.201 0.000 0.862 97 N CB -0.317 37.947 38.487 -0.371 0.000 0.986 97 N HN 0.510 nan 8.380 nan 0.000 0.429 98 F N 1.219 121.124 119.950 -0.075 0.000 2.134 98 F HA -0.070 4.459 4.527 0.003 0.000 0.299 98 F C 2.031 177.780 175.800 -0.085 0.000 1.097 98 F CA 1.012 58.962 58.000 -0.082 0.000 1.264 98 F CB -0.195 38.768 39.000 -0.061 0.000 1.001 98 F HN -0.049 nan 8.300 nan 0.000 0.479 99 K N 0.253 120.706 120.400 0.087 0.000 2.152 99 K HA -0.163 4.159 4.320 0.003 0.000 0.206 99 K C 1.884 178.443 176.600 -0.067 0.000 1.048 99 K CA 1.369 57.671 56.287 0.024 0.000 0.933 99 K CB -0.399 32.103 32.500 0.003 0.000 0.721 99 K HN 0.347 nan 8.250 nan 0.000 0.447 100 L N 0.057 121.162 121.223 -0.196 0.000 2.202 100 L HA -0.045 4.297 4.340 0.003 0.000 0.205 100 L C 2.317 179.078 176.870 -0.180 0.000 1.083 100 L CA 0.137 54.767 54.840 -0.351 0.000 0.790 100 L CB -0.370 41.297 42.059 -0.653 0.000 0.942 100 L HN 0.097 nan 8.230 nan 0.000 0.452 101 L N -0.473 120.650 121.223 -0.168 0.000 2.141 101 L HA -0.088 4.254 4.340 0.003 0.000 0.209 101 L C 2.504 179.274 176.870 -0.166 0.000 1.094 101 L CA 1.499 56.251 54.840 -0.147 0.000 0.763 101 L CB -0.410 41.534 42.059 -0.192 0.000 0.908 101 L HN 0.041 nan 8.230 nan 0.000 0.437 102 S N -0.911 114.707 115.700 -0.138 0.000 2.359 102 S HA -0.297 4.175 4.470 0.003 0.000 0.223 102 S C 1.999 176.586 174.600 -0.022 0.000 1.039 102 S CA 1.545 59.657 58.200 -0.147 0.000 1.042 102 S CB -0.698 62.528 63.200 0.044 0.000 0.915 102 S HN 0.716 nan 8.310 nan 0.000 0.439 103 H N -0.272 118.786 119.070 -0.021 0.000 2.387 103 H HA -0.110 4.448 4.556 0.003 0.000 0.299 103 H C 1.557 176.912 175.328 0.045 0.000 1.099 103 H CA 1.620 57.699 56.048 0.051 0.000 1.315 103 H CB -0.175 29.617 29.762 0.049 0.000 1.380 103 H HN 0.414 nan 8.280 nan 0.000 0.513 104 C N 0.495 119.768 119.300 -0.044 0.000 2.626 104 C HA 0.062 4.524 4.460 0.003 0.000 0.266 104 C C 2.405 177.312 174.990 -0.138 0.000 1.317 104 C CA -0.373 58.589 59.018 -0.094 0.000 1.716 104 C CB -0.678 27.077 27.740 0.026 0.000 1.819 104 C HN 0.441 nan 8.230 nan 0.000 0.578 105 L N 0.000 121.123 121.223 -0.167 0.000 2.316 105 L HA 0.253 4.595 4.340 0.003 0.000 0.207 105 L C 2.145 179.022 176.870 0.011 0.000 1.070 105 L CA 1.415 56.166 54.840 -0.150 0.000 0.820 105 L CB -0.712 41.090 42.059 -0.428 0.000 0.992 105 L HN 0.227 nan 8.230 nan 0.000 0.466 106 L N -1.564 119.700 121.223 0.069 0.000 2.042 106 L HA -0.222 4.120 4.340 0.003 0.000 0.210 106 L C 2.345 179.166 176.870 -0.083 0.000 1.076 106 L CA 1.042 56.009 54.840 0.211 0.000 0.749 106 L CB -0.464 41.721 42.059 0.210 0.000 0.893 106 L HN 0.082 nan 8.230 nan 0.000 0.432 107 V N -1.048 118.725 119.914 -0.235 0.000 2.379 107 V HA -0.236 3.886 4.120 0.003 0.000 0.245 107 V C 2.503 178.431 176.094 -0.276 0.000 1.044 107 V CA 2.096 64.206 62.300 -0.317 0.000 1.036 107 V CB -0.504 31.139 31.823 -0.300 0.000 0.664 107 V HN 0.449 nan 8.190 nan 0.000 0.453 108 T N 0.687 115.127 114.554 -0.191 0.000 2.720 108 T HA -0.170 4.181 4.350 0.003 0.000 0.268 108 T C 1.829 176.389 174.700 -0.233 0.000 1.037 108 T CA 1.509 63.498 62.100 -0.185 0.000 1.144 108 T CB -0.277 68.490 68.868 -0.168 0.000 0.864 108 T HN 0.158 nan 8.240 nan 0.000 0.444 109 L N 1.147 122.276 121.223 -0.157 0.000 2.056 109 L HA 0.148 4.490 4.340 0.003 0.000 0.207 109 L C 2.859 179.604 176.870 -0.208 0.000 1.078 109 L CA 1.437 56.227 54.840 -0.082 0.000 0.749 109 L CB -1.498 40.660 42.059 0.165 0.000 0.901 109 L HN 0.213 nan 8.230 nan 0.000 0.433 110 A N -1.313 121.106 122.820 -0.668 0.000 1.958 110 A HA -0.301 4.021 4.320 0.003 0.000 0.221 110 A C 2.432 179.739 177.584 -0.462 0.000 1.178 110 A CA 2.257 53.675 52.037 -1.030 0.000 0.642 110 A CB -1.325 16.771 19.000 -1.507 0.000 0.816 110 A HN 0.561 nan 8.150 nan 0.000 0.453 111 C N -2.330 116.763 119.300 -0.346 0.000 2.485 111 C HA 0.072 4.534 4.460 0.003 0.000 0.277 111 C C 2.330 177.102 174.990 -0.363 0.000 1.376 111 C CA 0.681 59.510 59.018 -0.315 0.000 1.759 111 C CB -1.288 26.265 27.740 -0.312 0.000 1.970 111 C HN 0.668 nan 8.230 nan 0.000 0.509 112 H N -1.829 117.040 119.070 -0.335 0.000 2.639 112 H HA 0.098 4.656 4.556 0.003 0.000 0.267 112 H C -0.013 175.030 175.328 -0.476 0.000 0.958 112 H CA 0.834 56.634 56.048 -0.412 0.000 1.221 112 H CB 0.305 29.746 29.762 -0.534 0.000 1.446 112 H HN 0.548 nan 8.280 nan 0.000 0.512 113 H N 0.624 119.674 119.070 -0.033 0.000 2.379 113 H HA 0.131 4.689 4.556 0.003 0.000 0.229 113 H C -1.724 173.619 175.328 0.024 0.000 1.423 113 H CA -1.477 54.583 56.048 0.019 0.000 1.375 113 H CB 1.084 30.890 29.762 0.074 0.000 1.592 113 H HN 0.166 nan 8.280 nan 0.000 0.507 114 P HA -0.155 nan 4.420 nan 0.000 0.221 114 P C 1.171 178.543 177.300 0.120 0.000 1.145 114 P CA 1.246 64.370 63.100 0.041 0.000 0.795 114 P CB 0.547 32.233 31.700 -0.022 0.000 0.775 115 T N -0.361 114.267 114.554 0.123 0.000 2.939 115 T HA -0.016 4.336 4.350 0.003 0.000 0.254 115 T C 1.514 176.292 174.700 0.129 0.000 1.041 115 T CA 1.063 63.229 62.100 0.109 0.000 1.142 115 T CB -0.217 68.706 68.868 0.091 0.000 0.874 115 T HN 0.096 nan 8.240 nan 0.000 0.452 116 E N 0.951 121.249 120.200 0.163 0.000 2.216 116 E HA 0.124 4.476 4.350 0.003 0.000 0.192 116 E C 0.679 177.399 176.600 0.201 0.000 0.988 116 E CA 0.123 56.609 56.400 0.143 0.000 0.834 116 E CB -0.450 29.328 29.700 0.130 0.000 0.772 116 E HN 0.416 nan 8.360 nan 0.000 0.479 117 F N 2.922 122.914 119.950 0.070 0.000 2.575 117 F HA -0.021 4.507 4.527 0.003 0.000 0.380 117 F C 0.452 176.299 175.800 0.078 0.000 1.153 117 F CA -0.077 57.962 58.000 0.064 0.000 1.360 117 F CB -0.762 38.266 39.000 0.048 0.000 1.722 117 F HN -0.194 nan 8.300 nan 0.000 0.647 118 T N -0.073 114.516 114.554 0.059 0.000 2.856 118 T HA 0.114 4.466 4.350 0.003 0.000 0.306 118 T C -1.404 173.268 174.700 -0.047 0.000 1.062 118 T CA -1.494 60.621 62.100 0.026 0.000 1.083 118 T CB 1.065 69.940 68.868 0.013 0.000 0.984 118 T HN 0.069 nan 8.240 nan 0.000 0.542 119 P HA -0.094 nan 4.420 nan 0.000 0.215 119 P C 1.749 178.996 177.300 -0.089 0.000 1.153 119 P CA 1.621 64.689 63.100 -0.054 0.000 0.853 119 P CB -0.437 31.240 31.700 -0.038 0.000 0.788 120 A N -0.430 122.351 122.820 -0.066 0.000 1.917 120 A HA -0.201 4.120 4.320 0.003 0.000 0.219 120 A C 2.393 179.927 177.584 -0.082 0.000 1.182 120 A CA 2.321 54.320 52.037 -0.064 0.000 0.633 120 A CB -1.744 17.229 19.000 -0.044 0.000 0.819 120 A HN 0.095 nan 8.150 nan 0.000 0.448 121 V N -0.786 119.066 119.914 -0.103 0.000 2.323 121 V HA -0.255 3.866 4.120 0.003 0.000 0.244 121 V C 2.396 178.369 176.094 -0.202 0.000 1.041 121 V CA 2.128 64.346 62.300 -0.136 0.000 1.025 121 V CB -1.104 30.641 31.823 -0.130 0.000 0.656 121 V HN 0.873 nan 8.190 nan 0.000 0.451 122 H N 0.343 119.117 119.070 -0.494 0.000 2.390 122 H HA -0.206 4.352 4.556 0.004 0.000 0.298 122 H C 2.196 177.383 175.328 -0.234 0.000 1.106 122 H CA 1.473 57.166 56.048 -0.590 0.000 1.297 122 H CB 0.123 29.480 29.762 -0.676 0.000 1.375 122 H HN 0.427 nan 8.280 nan 0.000 0.509 123 A N 0.173 122.969 122.820 -0.040 0.000 1.873 123 A HA -0.147 4.174 4.320 0.003 0.000 0.215 123 A C 2.580 180.156 177.584 -0.013 0.000 1.186 123 A CA 1.476 53.493 52.037 -0.032 0.000 0.616 123 A CB -0.740 18.220 19.000 -0.067 0.000 0.823 123 A HN 0.520 nan 8.150 nan 0.000 0.442 124 S N 0.256 115.927 115.700 -0.050 0.000 2.359 124 S HA -0.184 4.287 4.470 0.003 0.000 0.222 124 S C 1.799 176.354 174.600 -0.075 0.000 1.038 124 S CA 1.624 59.786 58.200 -0.064 0.000 1.051 124 S CB -0.562 62.585 63.200 -0.088 0.000 0.944 124 S HN 0.329 nan 8.310 nan 0.000 0.433 125 L N 2.055 123.211 121.223 -0.112 0.000 1.978 125 L HA -0.191 4.151 4.340 0.003 0.000 0.218 125 L C 2.265 179.025 176.870 -0.182 0.000 1.075 125 L CA 1.863 56.577 54.840 -0.211 0.000 0.767 125 L CB -1.644 40.339 42.059 -0.127 0.000 0.890 125 L HN 0.263 nan 8.230 nan 0.000 0.434 126 D N -0.707 119.728 120.400 0.057 0.000 2.157 126 D HA -0.243 4.398 4.640 0.003 0.000 0.191 126 D C 2.219 178.580 176.300 0.102 0.000 1.004 126 D CA 1.628 55.726 54.000 0.164 0.000 0.854 126 D CB 0.118 41.032 40.800 0.191 0.000 0.936 126 D HN 0.264 nan 8.370 nan 0.000 0.446 127 K N -1.094 119.335 120.400 0.049 0.000 2.001 127 K HA -0.118 4.204 4.320 0.003 0.000 0.208 127 K C 2.074 178.710 176.600 0.060 0.000 1.048 127 K CA 0.979 57.293 56.287 0.046 0.000 0.932 127 K CB -0.382 32.133 32.500 0.026 0.000 0.715 127 K HN 0.166 nan 8.250 nan 0.000 0.437 128 F N 1.407 121.258 119.950 -0.164 0.000 2.043 128 F HA -0.236 4.293 4.527 0.002 0.000 0.297 128 F C 1.780 177.530 175.800 -0.082 0.000 1.121 128 F CA 1.533 59.412 58.000 -0.203 0.000 1.199 128 F CB -0.732 38.030 39.000 -0.396 0.000 0.968 128 F HN -0.043 nan 8.300 nan 0.000 0.478 129 F N 0.471 120.340 119.950 -0.135 0.000 2.120 129 F HA -0.290 4.238 4.527 0.002 0.000 0.300 129 F C 2.657 178.360 175.800 -0.161 0.000 1.095 129 F CA 0.734 58.580 58.000 -0.256 0.000 1.249 129 F CB -1.172 37.807 39.000 -0.035 0.000 0.995 129 F HN 0.168 nan 8.300 nan 0.000 0.480 130 A N 0.511 123.401 122.820 0.117 0.000 1.873 130 A HA -0.250 4.072 4.320 0.003 0.000 0.218 130 A C 2.397 179.970 177.584 -0.019 0.000 1.193 130 A CA 2.196 54.266 52.037 0.055 0.000 0.629 130 A CB -1.347 17.687 19.000 0.058 0.000 0.826 130 A HN 0.365 nan 8.150 nan 0.000 0.447 131 A N -0.792 122.002 122.820 -0.042 0.000 1.902 131 A HA 0.005 4.326 4.320 0.003 0.000 0.217 131 A C 2.264 179.774 177.584 -0.123 0.000 1.181 131 A CA 1.910 53.906 52.037 -0.068 0.000 0.623 131 A CB -0.996 17.983 19.000 -0.036 0.000 0.818 131 A HN 0.447 nan 8.150 nan 0.000 0.443 132 V N -0.173 119.620 119.914 -0.201 0.000 2.261 132 V HA -0.243 3.879 4.120 0.003 0.000 0.246 132 V C 2.762 178.741 176.094 -0.191 0.000 1.047 132 V CA 2.347 64.512 62.300 -0.226 0.000 1.015 132 V CB -1.100 30.527 31.823 -0.326 0.000 0.642 132 V HN 0.554 nan 8.190 nan 0.000 0.446 133 S N -0.109 115.499 115.700 -0.153 0.000 2.380 133 S HA -0.272 4.200 4.470 0.003 0.000 0.229 133 S C 2.063 176.450 174.600 -0.355 0.000 1.043 133 S CA 2.208 60.255 58.200 -0.255 0.000 1.038 133 S CB -0.554 62.592 63.200 -0.090 0.000 0.872 133 S HN 0.717 nan 8.310 nan 0.000 0.456 134 T N 1.905 116.334 114.554 -0.207 0.000 2.708 134 T HA -0.063 4.289 4.350 0.003 0.000 0.266 134 T C 1.949 176.536 174.700 -0.188 0.000 1.037 134 T CA 1.331 63.326 62.100 -0.175 0.000 1.146 134 T CB -0.432 68.375 68.868 -0.102 0.000 0.865 134 T HN 0.219 nan 8.240 nan 0.000 0.435 135 V N 1.979 121.788 119.914 -0.173 0.000 2.295 135 V HA -0.129 3.993 4.120 0.003 0.000 0.246 135 V C 2.456 178.423 176.094 -0.211 0.000 1.049 135 V CA 1.540 63.742 62.300 -0.163 0.000 1.024 135 V CB -0.818 30.926 31.823 -0.132 0.000 0.648 135 V HN 0.477 nan 8.190 nan 0.000 0.447 136 L N 0.824 121.884 121.223 -0.272 0.000 2.353 136 L HA -0.109 4.232 4.340 0.003 0.000 0.220 136 L C 2.302 178.922 176.870 -0.417 0.000 1.133 136 L CA 1.776 56.433 54.840 -0.305 0.000 0.798 136 L CB -1.166 40.701 42.059 -0.320 0.000 0.922 136 L HN 0.588 nan 8.230 nan 0.000 0.445 137 T N -4.934 109.332 114.554 -0.480 0.000 3.086 137 T HA 0.040 4.391 4.350 0.003 0.000 0.250 137 T C 1.865 176.420 174.700 -0.241 0.000 1.074 137 T CA 0.418 62.304 62.100 -0.358 0.000 0.988 137 T CB 0.036 68.755 68.868 -0.248 0.000 0.988 137 T HN 0.346 nan 8.240 nan 0.000 0.530 138 S N 2.474 118.052 115.700 -0.203 0.000 2.413 138 S HA -0.238 4.234 4.470 0.003 0.000 0.237 138 S C 1.799 176.325 174.600 -0.125 0.000 1.044 138 S CA 1.257 59.377 58.200 -0.132 0.000 1.024 138 S CB -0.641 62.483 63.200 -0.125 0.000 0.829 138 S HN 0.567 nan 8.310 nan 0.000 0.475 139 K N 0.115 120.382 120.400 -0.221 0.000 2.574 139 K HA -0.020 4.301 4.320 0.003 0.000 0.193 139 K C 0.939 177.504 176.600 -0.059 0.000 1.035 139 K CA 0.690 56.864 56.287 -0.189 0.000 0.982 139 K CB -0.156 32.191 32.500 -0.254 0.000 0.795 139 K HN 0.676 nan 8.250 nan 0.000 0.491 140 Y N -0.033 120.268 120.300 0.001 0.000 2.503 140 Y HA 0.018 4.570 4.550 0.003 0.000 0.277 140 Y C 0.902 176.805 175.900 0.005 0.000 1.102 140 Y CA -0.600 57.511 58.100 0.019 0.000 1.261 140 Y CB 0.527 38.998 38.460 0.017 0.000 1.096 140 Y HN 0.016 nan 8.280 nan 0.000 0.546 141 R N 0.000 120.585 120.500 0.141 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.144 56.100 0.073 0.000 0.921 141 R CB 0.000 30.335 30.300 0.058 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535