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 3ofr_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 3.932 125.065 121.223 -0.149 0.000 0.933 2 L HA 0.079 4.419 4.340 0.000 0.000 0.418 2 L C -1.193 175.393 176.870 -0.474 0.000 1.003 2 L CA 0.759 55.427 54.840 -0.287 0.000 1.179 2 L CB 0.029 41.868 42.059 -0.367 0.000 1.177 2 L HN 0.928 nan 8.230 nan 0.000 0.671 3 Q N 2.844 122.360 119.800 -0.473 0.000 2.939 3 Q HA 0.460 4.800 4.340 0.000 0.000 0.274 3 Q C -2.912 172.958 176.000 -0.217 0.000 0.941 3 Q CA -1.536 53.890 55.803 -0.628 0.000 0.824 3 Q CB 0.935 29.020 28.738 -1.089 0.000 1.779 3 Q HN 0.281 nan 8.270 nan 0.000 0.470 4 P HA -0.003 nan 4.420 nan 0.000 0.261 4 P C -0.235 176.941 177.300 -0.207 0.000 1.173 4 P CA 0.335 63.314 63.100 -0.202 0.000 0.760 4 P CB 0.425 31.950 31.700 -0.291 0.000 0.783 5 K N 2.077 122.418 120.400 -0.099 0.000 2.283 5 K HA -0.058 4.262 4.320 0.000 0.000 0.202 5 K C 1.119 177.690 176.600 -0.048 0.000 1.048 5 K CA 0.887 57.133 56.287 -0.069 0.000 0.948 5 K CB 0.166 32.636 32.500 -0.051 0.000 0.742 5 K HN 0.402 nan 8.250 nan 0.000 0.458 6 R N 0.104 120.578 120.500 -0.044 0.000 2.716 6 R HA 0.160 4.500 4.340 0.000 0.000 0.271 6 R C -1.853 174.460 176.300 0.020 0.000 1.028 6 R CA -0.495 55.601 56.100 -0.008 0.000 0.883 6 R CB 1.962 32.250 30.300 -0.021 0.000 1.250 6 R HN 0.035 nan 8.270 nan 0.000 0.465 7 T N 0.367 114.950 114.554 0.048 0.000 3.395 7 T HA 0.240 4.590 4.350 0.000 0.000 0.330 7 T C 0.014 174.722 174.700 0.014 0.000 1.076 7 T CA -1.028 61.126 62.100 0.090 0.000 1.070 7 T CB 1.666 70.677 68.868 0.238 0.000 1.119 7 T HN 0.464 nan 8.240 nan 0.000 0.462 8 K N 1.207 121.593 120.400 -0.023 0.000 2.089 8 K HA 0.133 4.453 4.320 0.000 0.000 0.210 8 K C -0.046 176.217 176.600 -0.562 0.000 1.048 8 K CA 1.412 57.550 56.287 -0.248 0.000 0.926 8 K CB -0.431 31.964 32.500 -0.175 0.000 0.714 8 K HN 0.700 nan 8.250 nan 0.000 0.448 9 F N -1.460 118.507 119.950 0.029 0.000 2.611 9 F HA 0.411 4.938 4.527 0.000 0.000 0.324 9 F C 1.411 177.230 175.800 0.032 0.000 1.061 9 F CA -1.127 56.880 58.000 0.013 0.000 0.954 9 F CB 1.220 40.207 39.000 -0.022 0.000 1.301 9 F HN -0.414 nan 8.300 nan 0.000 0.482 10 R N 0.571 121.194 120.500 0.204 0.000 2.140 10 R HA 0.197 4.537 4.340 0.000 0.000 0.213 10 R C -0.496 175.818 176.300 0.023 0.000 1.059 10 R CA 0.989 57.151 56.100 0.103 0.000 1.000 10 R CB 0.121 30.459 30.300 0.064 0.000 0.910 10 R HN 0.611 nan 8.270 nan 0.000 0.455 11 K N 0.129 120.540 120.400 0.018 0.000 2.468 11 K HA 0.370 4.690 4.320 0.000 0.000 0.252 11 K C -0.404 176.136 176.600 -0.099 0.000 0.932 11 K CA -0.454 55.787 56.287 -0.077 0.000 0.794 11 K CB 2.778 35.236 32.500 -0.070 0.000 1.241 11 K HN -0.119 nan 8.250 nan 0.000 0.428 12 M N 1.323 120.852 119.600 -0.119 0.000 2.613 12 M HA 0.260 4.740 4.480 0.000 0.000 0.301 12 M C 1.145 177.407 176.300 -0.063 0.000 1.205 12 M CA -0.410 54.819 55.300 -0.117 0.000 0.950 12 M CB 1.047 33.610 32.600 -0.061 0.000 1.585 12 M HN 0.756 nan 8.290 nan 0.000 0.490 13 H N 0.298 119.321 119.070 -0.078 0.000 2.294 13 H HA -0.100 4.456 4.556 0.000 0.000 0.306 13 H C 1.432 176.723 175.328 -0.062 0.000 1.065 13 H CA 1.966 57.971 56.048 -0.071 0.000 1.343 13 H CB 0.549 30.271 29.762 -0.067 0.000 1.396 13 H HN 0.663 nan 8.280 nan 0.000 0.506 14 K N -2.384 118.071 120.400 0.092 0.000 1.620 14 K HA -0.074 4.246 4.320 0.000 0.000 0.342 14 K C 0.823 177.435 176.600 0.019 0.000 1.574 14 K CA 0.964 57.264 56.287 0.023 0.000 1.634 14 K CB -0.977 31.521 32.500 -0.003 0.000 1.777 14 K HN 0.527 nan 8.250 nan 0.000 0.329 15 G N 1.353 110.165 108.800 0.019 0.000 2.574 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.295 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.295 15 G C -0.758 174.146 174.900 0.005 0.000 1.300 15 G CA 0.786 45.894 45.100 0.013 0.000 0.944 15 G HN 0.490 nan 8.290 nan 0.000 0.551 16 R N -0.739 119.767 120.500 0.010 0.000 2.781 16 R HA 0.538 4.878 4.340 0.000 0.000 0.269 16 R C -0.695 175.615 176.300 0.015 0.000 1.025 16 R CA -1.029 55.077 56.100 0.009 0.000 0.914 16 R CB 0.995 31.297 30.300 0.003 0.000 1.236 16 R HN 0.585 nan 8.270 nan 0.000 0.465 17 N N 0.663 119.373 118.700 0.016 0.000 2.696 17 N HA 0.214 4.954 4.740 0.000 0.000 0.308 17 N C -0.779 174.741 175.510 0.017 0.000 1.915 17 N CA -0.124 52.938 53.050 0.020 0.000 0.906 17 N CB 0.320 38.822 38.487 0.024 0.000 1.284 17 N HN 0.294 nan 8.380 nan 0.000 0.488 18 R N -0.355 120.154 120.500 0.015 0.000 2.574 18 R HA 0.715 5.055 4.340 0.000 0.000 0.266 18 R C 0.451 176.760 176.300 0.014 0.000 1.157 18 R CA 0.226 56.334 56.100 0.013 0.000 1.187 18 R CB 0.435 30.741 30.300 0.009 0.000 1.179 18 R HN 0.307 nan 8.270 nan 0.000 0.600 19 G N -0.213 108.595 108.800 0.013 0.000 2.758 19 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 19 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 19 G C -1.173 173.736 174.900 0.014 0.000 1.389 19 G CA -1.067 44.041 45.100 0.013 0.000 0.845 19 G HN 0.213 nan 8.290 nan 0.000 0.572 20 L N 0.911 122.142 121.223 0.013 0.000 2.439 20 L HA 0.741 5.081 4.340 0.000 0.000 0.259 20 L C 1.627 178.506 176.870 0.015 0.000 1.129 20 L CA 0.376 55.225 54.840 0.014 0.000 0.803 20 L CB 0.808 42.874 42.059 0.012 0.000 1.161 20 L HN 1.454 nan 8.230 nan 0.000 0.462 21 A N 1.402 124.231 122.820 0.016 0.000 2.366 21 A HA 0.276 4.597 4.320 0.000 0.000 0.249 21 A C 0.765 178.358 177.584 0.015 0.000 1.084 21 A CA -0.012 52.035 52.037 0.017 0.000 0.794 21 A CB 0.436 19.447 19.000 0.017 0.000 1.034 21 A HN 0.797 nan 8.150 nan 0.000 0.491 22 Q N 0.576 120.386 119.800 0.016 0.000 2.511 22 Q HA 0.107 4.447 4.340 0.000 0.000 0.236 22 Q C 1.151 177.160 176.000 0.014 0.000 0.893 22 Q CA 1.034 56.846 55.803 0.014 0.000 0.947 22 Q CB -0.037 28.711 28.738 0.015 0.000 1.110 22 Q HN 0.877 nan 8.270 nan 0.000 0.591 23 G N 0.894 109.706 108.800 0.019 0.000 2.621 23 G HA2 0.243 4.203 3.960 0.000 0.000 0.306 23 G HA3 0.243 4.203 3.960 0.000 0.000 0.306 23 G C 0.294 175.205 174.900 0.018 0.000 0.893 23 G CA 0.109 45.223 45.100 0.024 0.000 1.486 23 G HN 0.067 nan 8.290 nan 0.000 0.477 24 T N 1.116 115.675 114.554 0.010 0.000 2.990 24 T HA 0.108 4.458 4.350 0.000 0.000 0.249 24 T C 0.208 174.909 174.700 0.002 0.000 1.039 24 T CA 0.419 62.522 62.100 0.006 0.000 1.036 24 T CB 0.166 69.037 68.868 0.005 0.000 0.994 24 T HN 0.704 nan 8.240 nan 0.000 0.489 25 D N 0.283 120.679 120.400 -0.007 0.000 2.671 25 D HA 0.335 4.975 4.640 0.000 0.000 0.232 25 D C -0.425 175.857 176.300 -0.031 0.000 1.114 25 D CA -0.805 53.185 54.000 -0.016 0.000 0.858 25 D CB 0.985 41.773 40.800 -0.021 0.000 1.544 25 D HN -0.162 nan 8.370 nan 0.000 0.471 26 V N 1.440 121.336 119.914 -0.030 0.000 2.703 26 V HA 0.054 4.174 4.120 0.000 0.000 0.300 26 V C 0.859 176.878 176.094 -0.126 0.000 1.063 26 V CA 1.391 63.660 62.300 -0.052 0.000 1.240 26 V CB -0.387 31.406 31.823 -0.051 0.000 0.845 26 V HN 0.777 nan 8.190 nan 0.000 0.476 27 S N 2.416 118.007 115.700 -0.181 0.000 3.082 27 S HA 0.394 4.864 4.470 0.000 0.000 0.253 27 S C 0.134 174.225 174.600 -0.848 0.000 0.961 27 S CA -0.355 57.589 58.200 -0.427 0.000 1.129 27 S CB 0.047 62.984 63.200 -0.438 0.000 1.083 27 S HN 0.543 nan 8.310 nan 0.000 0.605 28 F N 1.276 120.906 119.950 -0.533 0.000 2.557 28 F HA 0.519 5.046 4.527 0.000 0.000 0.300 28 F C 1.588 176.716 175.800 -1.119 0.000 0.867 28 F CA 0.017 57.432 58.000 -0.975 0.000 1.085 28 F CB -0.182 37.801 39.000 -1.695 0.000 0.907 28 F HN 0.379 nan 8.300 nan 0.000 0.700 29 G N -0.572 107.851 108.800 -0.627 0.000 2.828 29 G HA2 0.399 4.359 3.960 0.000 0.000 0.244 29 G HA3 0.399 4.359 3.960 0.000 0.000 0.244 29 G C 0.423 175.200 174.900 -0.204 0.000 1.365 29 G CA 0.016 44.957 45.100 -0.265 0.000 1.041 29 G HN 0.004 nan 8.290 nan 0.000 0.560 30 S N -1.183 114.367 115.700 -0.250 0.000 2.502 30 S HA 0.383 4.853 4.470 0.000 0.000 0.215 30 S C -0.470 173.627 174.600 -0.837 0.000 1.009 30 S CA 0.118 57.946 58.200 -0.621 0.000 0.908 30 S CB -0.028 62.632 63.200 -0.900 0.000 0.801 30 S HN 0.329 nan 8.310 nan 0.000 0.505 31 F N 0.065 120.071 119.950 0.094 0.000 2.613 31 F HA 0.705 5.232 4.527 0.000 0.000 0.310 31 F C 0.400 176.268 175.800 0.113 0.000 1.085 31 F CA -1.105 56.920 58.000 0.043 0.000 0.945 31 F CB 1.564 40.564 39.000 0.000 0.000 1.298 31 F HN -0.033 nan 8.300 nan 0.000 0.455 32 G N 0.832 109.698 108.800 0.109 0.000 2.569 32 G HA2 0.666 4.626 3.960 0.000 0.000 0.300 32 G HA3 0.666 4.626 3.960 0.000 0.000 0.300 32 G C -2.245 172.389 174.900 -0.444 0.000 1.269 32 G CA -0.826 44.242 45.100 -0.053 0.000 0.959 32 G HN 0.726 nan 8.290 nan 0.000 0.478 33 L N 1.336 122.199 121.223 -0.599 0.000 2.401 33 L HA 0.506 4.846 4.340 0.000 0.000 0.263 33 L C -0.054 176.681 176.870 -0.225 0.000 1.004 33 L CA -0.667 53.804 54.840 -0.614 0.000 0.881 33 L CB 1.002 42.444 42.059 -1.028 0.000 1.219 33 L HN 0.474 nan 8.230 nan 0.000 0.441 34 K N 2.314 122.644 120.400 -0.117 0.000 2.118 34 K HA 0.531 4.851 4.320 0.000 0.000 0.264 34 K C 0.774 177.368 176.600 -0.011 0.000 1.000 34 K CA 0.371 56.635 56.287 -0.038 0.000 0.929 34 K CB 1.922 34.416 32.500 -0.010 0.000 1.021 34 K HN 0.677 nan 8.250 nan 0.000 0.463 35 A N 2.350 125.174 122.820 0.006 0.000 1.904 35 A HA -0.093 4.227 4.320 0.000 0.000 0.207 35 A C 1.303 178.898 177.584 0.019 0.000 1.231 35 A CA 1.724 53.771 52.037 0.017 0.000 0.655 35 A CB -0.782 18.230 19.000 0.021 0.000 0.875 35 A HN 1.019 nan 8.150 nan 0.000 0.478 36 V N -2.919 117.008 119.914 0.021 0.000 2.664 36 V HA -0.150 3.970 4.120 0.000 0.000 0.157 36 V C 0.549 176.656 176.094 0.022 0.000 1.135 36 V CA 1.633 63.946 62.300 0.023 0.000 1.675 36 V CB -1.360 30.479 31.823 0.027 0.000 1.387 36 V HN 1.776 nan 8.190 nan 0.000 1.090 37 G N -0.730 108.083 108.800 0.022 0.000 2.733 37 G HA2 0.751 4.711 3.960 0.000 0.000 0.288 37 G HA3 0.751 4.711 3.960 0.000 0.000 0.288 37 G C -1.210 173.704 174.900 0.022 0.000 1.373 37 G CA -0.409 44.704 45.100 0.021 0.000 0.895 37 G HN 0.473 nan 8.290 nan 0.000 0.479 38 R N -0.669 119.844 120.500 0.022 0.000 2.637 38 R HA 0.701 5.041 4.340 0.000 0.000 0.291 38 R C 0.067 176.382 176.300 0.025 0.000 0.963 38 R CA 0.332 56.446 56.100 0.023 0.000 0.901 38 R CB 1.754 32.066 30.300 0.020 0.000 1.160 38 R HN 1.317 nan 8.270 nan 0.000 0.457 39 G N 2.271 111.088 108.800 0.029 0.000 2.345 39 G HA2 0.123 4.083 3.960 0.000 0.000 0.285 39 G HA3 0.123 4.083 3.960 0.000 0.000 0.285 39 G C -1.912 173.012 174.900 0.041 0.000 1.297 39 G CA -1.066 44.054 45.100 0.033 0.000 0.875 39 G HN 0.625 nan 8.290 nan 0.000 0.506 40 R N 0.026 120.555 120.500 0.047 0.000 2.500 40 R HA 0.639 4.979 4.340 0.000 0.000 0.299 40 R C -0.554 175.783 176.300 0.061 0.000 1.038 40 R CA -0.933 55.203 56.100 0.060 0.000 0.903 40 R CB 1.547 31.892 30.300 0.075 0.000 1.177 40 R HN 0.419 nan 8.270 nan 0.000 0.455 41 L N 3.007 124.264 121.223 0.057 0.000 2.416 41 L HA 0.229 4.569 4.340 0.000 0.000 0.272 41 L C 0.987 177.893 176.870 0.061 0.000 1.161 41 L CA -0.058 54.813 54.840 0.051 0.000 0.845 41 L CB 1.006 43.095 42.059 0.050 0.000 1.119 41 L HN 0.817 nan 8.230 nan 0.000 0.464 42 T N -0.521 114.061 114.554 0.047 0.000 2.936 42 T HA 0.529 4.879 4.350 0.000 0.000 0.282 42 T C 1.060 175.778 174.700 0.031 0.000 1.003 42 T CA -0.149 61.989 62.100 0.064 0.000 1.005 42 T CB 1.804 70.662 68.868 -0.015 0.000 1.097 42 T HN 0.592 nan 8.240 nan 0.000 0.532 43 A N 1.250 124.100 122.820 0.050 0.000 1.859 43 A HA -0.105 4.215 4.320 0.000 0.000 0.217 43 A C 2.464 180.041 177.584 -0.012 0.000 1.198 43 A CA 1.774 53.808 52.037 -0.006 0.000 0.629 43 A CB -1.027 17.985 19.000 0.021 0.000 0.830 43 A HN 0.930 nan 8.150 nan 0.000 0.446 44 R N -0.228 120.266 120.500 -0.011 0.000 2.200 44 R HA -0.168 4.172 4.340 0.000 0.000 0.234 44 R C 2.430 178.726 176.300 -0.006 0.000 1.127 44 R CA 1.619 57.709 56.100 -0.016 0.000 0.989 44 R CB -0.267 30.010 30.300 -0.037 0.000 0.869 44 R HN 0.767 nan 8.270 nan 0.000 0.459 45 Q N 0.338 120.137 119.800 -0.003 0.000 2.008 45 Q HA -0.115 4.225 4.340 0.000 0.000 0.196 45 Q C 2.304 178.342 176.000 0.063 0.000 0.973 45 Q CA 1.336 57.152 55.803 0.021 0.000 0.826 45 Q CB -0.413 28.336 28.738 0.019 0.000 0.894 45 Q HN 0.374 nan 8.270 nan 0.000 0.439 46 I N 0.111 120.720 120.570 0.064 0.000 2.236 46 I HA -0.262 3.908 4.170 0.000 0.000 0.249 46 I C 2.060 178.265 176.117 0.147 0.000 1.102 46 I CA 1.752 63.126 61.300 0.122 0.000 1.365 46 I CB -0.443 37.556 38.000 -0.002 0.000 1.051 46 I HN 0.026 nan 8.210 nan 0.000 0.420 47 E N 1.336 121.575 120.200 0.063 0.000 2.016 47 E HA -0.129 4.221 4.350 0.000 0.000 0.190 47 E C 2.411 179.047 176.600 0.059 0.000 0.985 47 E CA 1.533 57.967 56.400 0.055 0.000 0.802 47 E CB -0.644 29.065 29.700 0.016 0.000 0.762 47 E HN 0.600 nan 8.360 nan 0.000 0.448 48 A N 1.654 124.496 122.820 0.037 0.000 1.940 48 A HA -0.285 4.035 4.320 0.000 0.000 0.221 48 A C 2.405 180.004 177.584 0.024 0.000 1.190 48 A CA 2.913 54.963 52.037 0.022 0.000 0.647 48 A CB -0.836 18.171 19.000 0.011 0.000 0.821 48 A HN 0.330 nan 8.150 nan 0.000 0.457 49 A N -0.729 122.115 122.820 0.039 0.000 1.845 49 A HA -0.164 4.156 4.320 0.000 0.000 0.215 49 A C 2.240 179.812 177.584 -0.019 0.000 1.195 49 A CA 1.878 53.906 52.037 -0.015 0.000 0.616 49 A CB -0.677 18.309 19.000 -0.022 0.000 0.832 49 A HN 0.575 nan 8.150 nan 0.000 0.443 50 R N -0.416 120.149 120.500 0.110 0.000 2.143 50 R HA -0.249 4.091 4.340 0.000 0.000 0.239 50 R C 2.460 178.802 176.300 0.069 0.000 1.126 50 R CA 2.123 58.321 56.100 0.162 0.000 0.927 50 R CB -0.433 29.995 30.300 0.213 0.000 0.860 50 R HN 0.531 nan 8.270 nan 0.000 0.433 51 R N 0.021 120.551 120.500 0.050 0.000 2.196 51 R HA -0.261 4.079 4.340 0.000 0.000 0.234 51 R C 2.312 178.621 176.300 0.015 0.000 1.113 51 R CA 1.839 57.955 56.100 0.026 0.000 0.899 51 R CB -1.351 28.960 30.300 0.018 0.000 0.863 51 R HN 0.453 nan 8.270 nan 0.000 0.430 52 A N 1.610 124.434 122.820 0.006 0.000 1.882 52 A HA -0.344 3.976 4.320 0.000 0.000 0.220 52 A C 2.348 179.933 177.584 0.002 0.000 1.253 52 A CA 2.467 54.504 52.037 -0.001 0.000 0.664 52 A CB -0.881 18.114 19.000 -0.007 0.000 0.838 52 A HN 0.486 nan 8.150 nan 0.000 0.460 53 M N -1.328 118.272 119.600 0.000 0.000 3.092 53 M HA -0.304 4.176 4.480 0.000 0.000 0.270 53 M C 2.186 178.495 176.300 0.015 0.000 1.042 53 M CA 2.990 58.303 55.300 0.021 0.000 1.052 53 M CB -0.878 31.742 32.600 0.033 0.000 1.250 53 M HN 0.597 nan 8.290 nan 0.000 0.529 54 T N -0.129 114.441 114.554 0.025 0.000 2.452 54 T HA -0.240 4.110 4.350 0.000 0.000 0.251 54 T C 0.747 175.447 174.700 0.000 0.000 1.232 54 T CA 1.745 63.853 62.100 0.013 0.000 1.226 54 T CB -0.561 68.316 68.868 0.015 0.000 0.864 54 T HN 0.394 nan 8.240 nan 0.000 0.399 55 R N 2.143 122.644 120.500 0.001 0.000 2.816 55 R HA 0.268 4.608 4.340 0.000 0.000 0.344 55 R C 0.114 176.410 176.300 -0.007 0.000 1.065 55 R CA 0.737 56.835 56.100 -0.004 0.000 0.995 55 R CB -1.058 29.241 30.300 -0.002 0.000 0.984 55 R HN 0.498 nan 8.270 nan 0.000 0.435 56 A N 2.492 125.305 122.820 -0.012 0.000 3.538 56 A HA -0.121 4.199 4.320 0.000 0.000 0.158 56 A C 1.069 178.638 177.584 -0.025 0.000 1.305 56 A CA 0.093 52.120 52.037 -0.018 0.000 1.242 56 A CB -1.022 17.967 19.000 -0.019 0.000 0.928 56 A HN 0.842 nan 8.150 nan 0.000 0.434 57 V N -0.672 119.226 119.914 -0.028 0.000 2.759 57 V HA 0.159 4.279 4.120 0.000 0.000 0.256 57 V C 0.939 177.024 176.094 -0.015 0.000 1.080 57 V CA 2.633 64.917 62.300 -0.027 0.000 1.101 57 V CB -0.867 30.941 31.823 -0.026 0.000 0.698 57 V HN 0.880 nan 8.190 nan 0.000 0.477 58 K N -0.765 119.627 120.400 -0.013 0.000 3.404 58 K HA -0.366 3.954 4.320 0.000 0.000 0.197 58 K C 1.538 178.132 176.600 -0.009 0.000 1.428 58 K CA 1.533 57.814 56.287 -0.010 0.000 0.493 58 K CB -1.360 31.134 32.500 -0.009 0.000 0.716 58 K HN 0.425 nan 8.250 nan 0.000 0.696 59 R N 2.252 122.747 120.500 -0.007 0.000 2.096 59 R HA -0.121 4.219 4.340 0.000 0.000 0.229 59 R C 0.851 177.147 176.300 -0.008 0.000 1.134 59 R CA 2.162 58.258 56.100 -0.008 0.000 0.917 59 R CB -0.345 29.952 30.300 -0.005 0.000 0.832 59 R HN 0.457 nan 8.270 nan 0.000 0.430 60 Q N 0.030 119.829 119.800 -0.002 0.000 2.967 60 Q HA 0.293 4.633 4.340 0.000 0.000 0.201 60 Q C 0.480 176.484 176.000 0.006 0.000 1.148 60 Q CA 0.006 55.812 55.803 0.005 0.000 1.177 60 Q CB -0.044 28.702 28.738 0.013 0.000 1.323 60 Q HN 0.574 nan 8.270 nan 0.000 0.676 61 G N -0.172 108.641 108.800 0.022 0.000 2.828 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.463 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.463 61 G C -1.220 173.679 174.900 -0.002 0.000 1.394 61 G CA -0.068 45.056 45.100 0.039 0.000 0.862 61 G HN 0.681 nan 8.290 nan 0.000 0.540 62 K N -0.833 119.567 120.400 -0.000 0.000 2.385 62 K HA 0.798 5.118 4.320 0.000 0.000 0.248 62 K C -0.467 175.993 176.600 -0.233 0.000 0.955 62 K CA -1.022 55.143 56.287 -0.204 0.000 0.816 62 K CB 1.392 33.682 32.500 -0.350 0.000 1.250 62 K HN 0.521 nan 8.250 nan 0.000 0.434 63 I N 1.732 122.038 120.570 -0.439 0.000 2.730 63 I HA 0.439 4.609 4.170 0.000 0.000 0.298 63 I C -1.076 174.799 176.117 -0.403 0.000 1.089 63 I CA -0.856 60.343 61.300 -0.168 0.000 1.041 63 I CB 1.953 39.967 38.000 0.023 0.000 1.235 63 I HN 0.519 nan 8.210 nan 0.000 0.423 64 W N 5.891 127.244 121.300 0.088 0.000 2.781 64 W HA 0.501 5.161 4.660 0.000 0.000 0.333 64 W C -1.005 175.483 176.519 -0.052 0.000 1.047 64 W CA -0.529 56.794 57.345 -0.036 0.000 1.236 64 W CB 2.103 31.498 29.460 -0.109 0.000 1.394 64 W HN 0.169 nan 8.180 nan 0.000 0.466 65 I N 4.591 125.188 120.570 0.044 0.000 2.306 65 I HA 0.196 4.366 4.170 0.000 0.000 0.288 65 I C 1.461 177.506 176.117 -0.119 0.000 1.036 65 I CA -0.395 60.806 61.300 -0.164 0.000 1.221 65 I CB 1.154 39.042 38.000 -0.186 0.000 1.385 65 I HN 0.294 nan 8.210 nan 0.000 0.472 66 R N 4.244 124.660 120.500 -0.139 0.000 2.093 66 R HA 0.040 4.380 4.340 0.000 0.000 0.224 66 R C 0.685 176.955 176.300 -0.050 0.000 1.101 66 R CA 0.745 56.800 56.100 -0.076 0.000 0.979 66 R CB -0.434 29.847 30.300 -0.032 0.000 0.877 66 R HN 0.535 nan 8.270 nan 0.000 0.441 67 V N -1.461 118.399 119.914 -0.091 0.000 3.083 67 V HA 0.494 4.614 4.120 0.000 0.000 0.306 67 V C -0.251 175.886 176.094 0.072 0.000 1.077 67 V CA -0.718 61.573 62.300 -0.014 0.000 1.073 67 V CB 0.938 32.731 31.823 -0.050 0.000 1.081 67 V HN 0.132 nan 8.190 nan 0.000 0.474 68 F N 2.405 122.322 119.950 -0.056 0.000 2.683 68 F HA 0.562 5.089 4.527 0.000 0.000 0.333 68 F C -2.434 173.364 175.800 -0.002 0.000 1.160 68 F CA -1.306 56.666 58.000 -0.046 0.000 1.099 68 F CB 1.633 40.596 39.000 -0.061 0.000 1.344 68 F HN 0.481 nan 8.300 nan 0.000 0.534 69 P HA -0.257 nan 4.420 nan 0.000 0.230 69 P C 0.270 177.756 177.300 0.311 0.000 0.895 69 P CA 3.057 66.148 63.100 -0.015 0.000 1.085 69 P CB 0.058 31.610 31.700 -0.246 0.000 0.664 70 D N -4.346 116.292 120.400 0.396 0.000 2.978 70 D HA -0.228 4.412 4.640 0.000 0.000 0.205 70 D C -0.052 176.603 176.300 0.592 0.000 1.093 70 D CA 1.825 56.131 54.000 0.510 0.000 1.006 70 D CB -2.010 39.025 40.800 0.391 0.000 1.116 70 D HN 0.418 nan 8.370 nan 0.000 0.419 71 K N 0.240 120.950 120.400 0.516 0.000 2.389 71 K HA 0.362 4.682 4.320 0.000 0.000 0.261 71 K C -2.037 174.553 176.600 -0.018 0.000 1.014 71 K CA -2.297 54.139 56.287 0.247 0.000 0.920 71 K CB 1.526 34.108 32.500 0.136 0.000 1.149 71 K HN -0.243 nan 8.250 nan 0.000 0.444 72 P HA -0.240 nan 4.420 nan 0.000 0.218 72 P C -0.328 176.542 177.300 -0.717 0.000 1.165 72 P CA 1.018 63.574 63.100 -0.906 0.000 0.922 72 P CB -0.003 31.350 31.700 -0.578 0.000 0.794 73 I N -1.084 119.203 120.570 -0.473 0.000 8.325 73 I HA -0.176 3.994 4.170 0.000 0.000 0.126 73 I C 0.600 176.361 176.117 -0.593 0.000 1.788 73 I CA 0.854 61.829 61.300 -0.543 0.000 2.146 73 I CB -2.334 35.161 38.000 -0.842 0.000 3.690 73 I HN 0.176 nan 8.210 nan 0.000 0.201 74 T N 2.937 117.271 114.554 -0.366 0.000 2.876 74 T HA 0.863 5.213 4.350 0.000 0.000 0.277 74 T C -0.282 174.308 174.700 -0.184 0.000 0.997 74 T CA -0.752 61.189 62.100 -0.265 0.000 0.966 74 T CB 3.103 71.867 68.868 -0.172 0.000 1.312 74 T HN 0.573 nan 8.240 nan 0.000 0.598 75 E N -0.252 119.886 120.200 -0.104 0.000 2.522 75 E HA 0.285 4.635 4.350 0.000 0.000 0.315 75 E C -1.502 175.082 176.600 -0.027 0.000 0.917 75 E CA -0.468 55.907 56.400 -0.042 0.000 0.796 75 E CB 1.725 31.426 29.700 0.002 0.000 1.323 75 E HN 0.611 nan 8.360 nan 0.000 0.397 76 K N 3.858 124.246 120.400 -0.020 0.000 2.401 76 K HA 0.229 4.549 4.320 0.000 0.000 0.278 76 K C -2.104 174.494 176.600 -0.004 0.000 1.018 76 K CA -1.209 55.070 56.287 -0.013 0.000 0.981 76 K CB 0.531 33.024 32.500 -0.012 0.000 0.933 76 K HN 0.181 nan 8.250 nan 0.000 0.477 77 P HA -0.096 nan 4.420 nan 0.000 0.293 77 P C 0.421 177.724 177.300 0.005 0.000 1.285 77 P CA -0.349 62.753 63.100 0.003 0.000 0.775 77 P CB 0.390 32.091 31.700 0.002 0.000 1.351 78 L N -0.158 121.068 121.223 0.006 0.000 2.044 78 L HA 0.141 4.481 4.340 0.000 0.000 0.218 78 L C 1.813 178.684 176.870 0.003 0.000 1.133 78 L CA 1.068 55.911 54.840 0.005 0.000 1.742 78 L CB -0.943 41.120 42.059 0.006 0.000 1.442 78 L HN 0.264 nan 8.230 nan 0.000 0.839 79 A N 0.057 122.879 122.820 0.003 0.000 2.263 79 A HA 0.091 4.411 4.320 0.000 0.000 0.205 79 A C 0.773 178.358 177.584 0.001 0.000 1.226 79 A CA 0.515 52.553 52.037 0.002 0.000 0.810 79 A CB -1.425 17.576 19.000 0.002 0.000 0.784 79 A HN 0.337 nan 8.150 nan 0.000 0.486 80 V N -0.746 119.168 119.914 0.001 0.000 3.287 80 V HA 0.324 4.444 4.120 0.000 0.000 0.306 80 V C 0.837 176.931 176.094 -0.001 0.000 1.103 80 V CA -0.343 61.957 62.300 -0.000 0.000 1.159 80 V CB 0.619 32.441 31.823 -0.001 0.000 1.036 80 V HN 0.655 nan 8.190 nan 0.000 0.487 81 R N 3.097 123.596 120.500 -0.002 0.000 2.584 81 R HA 0.487 4.827 4.340 0.000 0.000 0.253 81 R C 0.045 176.342 176.300 -0.004 0.000 1.251 81 R CA -0.432 55.666 56.100 -0.002 0.000 1.129 81 R CB 0.299 30.597 30.300 -0.002 0.000 1.239 81 R HN 0.808 nan 8.270 nan 0.000 0.595 82 M N 0.658 120.256 119.600 -0.004 0.000 2.233 82 M HA 0.214 4.694 4.480 0.000 0.000 0.355 82 M C 0.786 177.082 176.300 -0.006 0.000 1.191 82 M CA 0.768 56.064 55.300 -0.006 0.000 1.101 82 M CB 0.977 33.574 32.600 -0.006 0.000 1.592 82 M HN 0.926 nan 8.290 nan 0.000 0.461 83 G N 3.342 112.138 108.800 -0.007 0.000 2.490 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 83 G C 0.355 175.252 174.900 -0.006 0.000 1.151 83 G CA -0.425 44.671 45.100 -0.007 0.000 0.684 83 G HN 0.578 nan 8.290 nan 0.000 0.518 84 K N 2.322 122.719 120.400 -0.005 0.000 2.307 84 K HA 0.456 4.776 4.320 0.000 0.000 0.219 84 K C 0.863 177.460 176.600 -0.004 0.000 1.220 84 K CA 0.833 57.118 56.287 -0.003 0.000 1.208 84 K CB -0.708 31.791 32.500 -0.003 0.000 1.270 84 K HN 1.641 nan 8.250 nan 0.000 0.225 85 G N 1.207 110.005 108.800 -0.003 0.000 2.692 85 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 85 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 85 G C -0.931 173.965 174.900 -0.007 0.000 1.243 85 G CA -0.954 44.144 45.100 -0.003 0.000 0.782 85 G HN 0.427 nan 8.290 nan 0.000 0.625 86 K N 0.569 120.965 120.400 -0.008 0.000 2.237 86 K HA 0.558 4.878 4.320 0.000 0.000 0.270 86 K C 1.488 178.073 176.600 -0.024 0.000 1.015 86 K CA 0.230 56.507 56.287 -0.016 0.000 0.949 86 K CB 0.337 32.829 32.500 -0.013 0.000 0.976 86 K HN 1.099 nan 8.250 nan 0.000 0.472 87 G N 2.152 110.932 108.800 -0.035 0.000 2.527 87 G HA2 -0.032 3.928 3.960 0.000 0.000 0.279 87 G HA3 -0.032 3.928 3.960 0.000 0.000 0.279 87 G C -0.734 174.133 174.900 -0.054 0.000 1.374 87 G CA -0.536 44.539 45.100 -0.041 0.000 1.053 87 G HN 0.811 nan 8.290 nan 0.000 0.539 88 N N -1.489 117.175 118.700 -0.060 0.000 2.372 88 N HA 0.371 5.111 4.740 0.000 0.000 0.291 88 N C -0.477 174.967 175.510 -0.111 0.000 1.024 88 N CA -0.739 52.271 53.050 -0.066 0.000 0.873 88 N CB 2.469 40.934 38.487 -0.037 0.000 1.206 88 N HN 0.205 nan 8.380 nan 0.000 0.486 89 V N 2.376 122.202 119.914 -0.147 0.000 2.539 89 V HA -0.086 4.034 4.120 0.000 0.000 0.300 89 V C 1.035 177.013 176.094 -0.193 0.000 1.019 89 V CA 1.129 63.275 62.300 -0.257 0.000 1.160 89 V CB 0.679 32.312 31.823 -0.318 0.000 0.901 89 V HN 0.834 nan 8.190 nan 0.000 0.481 90 E N 3.606 123.664 120.200 -0.237 0.000 2.364 90 E HA 0.231 4.581 4.350 0.000 0.000 0.203 90 E C -0.318 176.329 176.600 0.078 0.000 0.888 90 E CA 0.280 56.652 56.400 -0.047 0.000 0.989 90 E CB 0.696 30.417 29.700 0.036 0.000 0.985 90 E HN 0.827 nan 8.360 nan 0.000 0.499 91 Y N -4.170 116.044 120.300 -0.143 0.000 2.713 91 Y HA 0.589 5.139 4.550 0.000 0.000 0.335 91 Y C -1.829 173.962 175.900 -0.182 0.000 1.222 91 Y CA -1.905 56.163 58.100 -0.054 0.000 1.061 91 Y CB 0.440 38.907 38.460 0.013 0.000 1.314 91 Y HN -0.242 nan 8.280 nan 0.000 0.453 92 W N 1.637 123.073 121.300 0.227 0.000 2.666 92 W HA 0.743 5.403 4.660 0.000 0.000 0.334 92 W C -1.108 175.503 176.519 0.153 0.000 1.051 92 W CA -1.049 56.349 57.345 0.089 0.000 1.224 92 W CB 2.092 31.561 29.460 0.015 0.000 1.405 92 W HN 0.542 nan 8.180 nan 0.000 0.513 93 V N 2.563 122.656 119.914 0.298 0.000 2.914 93 V HA 0.889 5.009 4.120 0.000 0.000 0.314 93 V C -0.944 175.256 176.094 0.176 0.000 1.084 93 V CA -1.109 61.324 62.300 0.221 0.000 0.963 93 V CB 1.823 33.767 31.823 0.201 0.000 1.025 93 V HN 0.616 nan 8.190 nan 0.000 0.432 94 A N 5.686 128.579 122.820 0.122 0.000 2.288 94 A HA 0.762 5.082 4.320 0.000 0.000 0.320 94 A C -0.980 176.656 177.584 0.087 0.000 1.217 94 A CA -0.574 51.529 52.037 0.110 0.000 0.840 94 A CB 0.797 19.846 19.000 0.081 0.000 1.179 94 A HN 0.736 nan 8.150 nan 0.000 0.504 95 L N 2.623 123.896 121.223 0.084 0.000 2.416 95 L HA 0.392 4.732 4.340 0.000 0.000 0.272 95 L C 0.016 176.919 176.870 0.054 0.000 1.161 95 L CA 0.300 55.178 54.840 0.064 0.000 0.845 95 L CB 0.549 42.643 42.059 0.058 0.000 1.119 95 L HN 0.658 nan 8.230 nan 0.000 0.464 96 I N 2.475 123.073 120.570 0.045 0.000 2.534 96 I HA 0.527 4.697 4.170 0.000 0.000 0.288 96 I C -0.732 175.404 176.117 0.032 0.000 1.077 96 I CA -0.479 60.844 61.300 0.037 0.000 1.051 96 I CB 1.850 39.872 38.000 0.035 0.000 1.234 96 I HN 0.644 nan 8.210 nan 0.000 0.425 97 Q N 5.446 125.263 119.800 0.028 0.000 2.297 97 Q HA 0.689 5.029 4.340 0.000 0.000 0.269 97 Q C -2.936 173.077 176.000 0.022 0.000 1.051 97 Q CA -2.307 53.511 55.803 0.024 0.000 0.869 97 Q CB 0.978 29.729 28.738 0.022 0.000 1.346 97 Q HN 0.429 nan 8.270 nan 0.000 0.457 98 P HA 0.117 nan 4.420 nan 0.000 0.264 98 P C 0.553 177.864 177.300 0.018 0.000 1.193 98 P CA 1.499 64.610 63.100 0.019 0.000 0.763 98 P CB 0.290 32.001 31.700 0.018 0.000 0.810 99 G N 1.844 110.654 108.800 0.017 0.000 2.307 99 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 99 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 99 G C 0.243 175.151 174.900 0.014 0.000 1.005 99 G CA -0.490 44.619 45.100 0.015 0.000 0.634 99 G HN 0.532 nan 8.290 nan 0.000 0.496 100 K N 1.497 121.906 120.400 0.015 0.000 2.491 100 K HA 0.311 4.631 4.320 0.000 0.000 0.279 100 K C 0.247 176.852 176.600 0.009 0.000 1.026 100 K CA 0.234 56.530 56.287 0.014 0.000 1.070 100 K CB 0.829 33.339 32.500 0.017 0.000 0.887 100 K HN 0.712 nan 8.250 nan 0.000 0.481 101 V N 6.822 126.740 119.914 0.006 0.000 2.364 101 V HA 0.076 4.196 4.120 0.000 0.000 0.272 101 V C 0.802 176.891 176.094 -0.008 0.000 1.036 101 V CA -0.392 61.907 62.300 -0.001 0.000 0.880 101 V CB 0.886 32.712 31.823 0.006 0.000 0.991 101 V HN 0.652 nan 8.190 nan 0.000 0.460 102 L N 7.283 128.504 121.223 -0.003 0.000 2.130 102 L HA 0.353 4.693 4.340 0.000 0.000 0.200 102 L C 0.072 176.836 176.870 -0.177 0.000 1.075 102 L CA 1.324 56.138 54.840 -0.042 0.000 0.768 102 L CB -0.707 41.424 42.059 0.121 0.000 0.933 102 L HN 0.660 nan 8.230 nan 0.000 0.451 103 Y N -1.218 119.016 120.300 -0.111 0.000 2.536 103 Y HA 0.612 5.162 4.550 0.000 0.000 0.347 103 Y C -0.049 175.871 175.900 0.033 0.000 1.000 103 Y CA -1.529 56.556 58.100 -0.025 0.000 1.051 103 Y CB 1.299 39.730 38.460 -0.047 0.000 1.259 103 Y HN -0.039 nan 8.280 nan 0.000 0.468 104 E N 2.288 122.745 120.200 0.429 0.000 2.343 104 E HA 0.644 4.994 4.350 0.000 0.000 0.270 104 E C -1.304 175.741 176.600 0.740 0.000 0.895 104 E CA -1.086 55.605 56.400 0.484 0.000 0.767 104 E CB 3.454 33.326 29.700 0.286 0.000 1.248 104 E HN 0.660 nan 8.360 nan 0.000 0.440 105 M N 1.307 121.318 119.600 0.686 0.000 2.618 105 M HA 0.344 4.824 4.480 0.000 0.000 0.281 105 M C -1.380 175.224 176.300 0.508 0.000 1.267 105 M CA -0.176 55.464 55.300 0.566 0.000 0.845 105 M CB 2.340 35.130 32.600 0.317 0.000 1.732 105 M HN 0.493 nan 8.290 nan 0.000 0.461 106 D N 0.936 121.590 120.400 0.423 0.000 3.081 106 D HA 0.301 4.941 4.640 0.000 0.000 0.243 106 D C 0.707 177.145 176.300 0.230 0.000 1.388 106 D CA 0.799 55.019 54.000 0.367 0.000 1.245 106 D CB 0.543 41.691 40.800 0.580 0.000 1.319 106 D HN 0.782 nan 8.370 nan 0.000 0.377 107 G N 1.071 109.981 108.800 0.183 0.000 3.939 107 G HA2 0.507 4.467 3.960 0.000 0.000 0.268 107 G HA3 0.507 4.467 3.960 0.000 0.000 0.268 107 G C -0.651 174.322 174.900 0.123 0.000 1.172 107 G CA -0.040 45.139 45.100 0.132 0.000 1.614 107 G HN 0.112 nan 8.290 nan 0.000 0.639 108 V N 0.336 120.358 119.914 0.180 0.000 3.000 108 V HA 0.312 4.432 4.120 0.000 0.000 0.300 108 V C -2.426 173.791 176.094 0.205 0.000 1.251 108 V CA -1.545 60.843 62.300 0.146 0.000 0.972 108 V CB 3.235 35.113 31.823 0.092 0.000 1.065 108 V HN 0.172 nan 8.190 nan 0.000 0.431 109 P HA 0.090 nan 4.420 nan 0.000 0.260 109 P C 0.981 178.256 177.300 -0.042 0.000 1.185 109 P CA 0.433 63.577 63.100 0.072 0.000 0.763 109 P CB 0.486 32.195 31.700 0.014 0.000 0.776 110 E N 2.333 122.504 120.200 -0.049 0.000 2.340 110 E HA -0.385 3.965 4.350 0.000 0.000 0.246 110 E C 1.509 177.861 176.600 -0.414 0.000 1.077 110 E CA 2.399 58.519 56.400 -0.467 0.000 1.060 110 E CB -0.280 29.338 29.700 -0.136 0.000 0.935 110 E HN 0.588 nan 8.360 nan 0.000 0.495 111 E N 0.703 120.763 120.200 -0.233 0.000 2.028 111 E HA -0.234 4.116 4.350 0.000 0.000 0.217 111 E C 2.154 178.634 176.600 -0.199 0.000 1.039 111 E CA 1.804 58.080 56.400 -0.207 0.000 0.882 111 E CB -0.977 28.648 29.700 -0.125 0.000 0.794 111 E HN 0.226 nan 8.360 nan 0.000 0.488 112 L N 0.460 121.597 121.223 -0.143 0.000 2.054 112 L HA -0.293 4.047 4.340 0.000 0.000 0.220 112 L C 2.343 179.106 176.870 -0.178 0.000 1.081 112 L CA 3.039 57.804 54.840 -0.124 0.000 0.780 112 L CB -1.314 40.695 42.059 -0.083 0.000 0.893 112 L HN 0.333 nan 8.230 nan 0.000 0.438 113 A N -0.597 122.070 122.820 -0.256 0.000 1.892 113 A HA -0.281 4.039 4.320 0.000 0.000 0.218 113 A C 2.351 179.771 177.584 -0.273 0.000 1.188 113 A CA 2.235 54.034 52.037 -0.398 0.000 0.631 113 A CB -0.608 18.057 19.000 -0.559 0.000 0.822 113 A HN 0.586 nan 8.150 nan 0.000 0.447 114 R N -1.064 119.411 120.500 -0.042 0.000 2.080 114 R HA -0.146 4.194 4.340 0.000 0.000 0.236 114 R C 2.242 178.569 176.300 0.045 0.000 1.137 114 R CA 1.268 57.412 56.100 0.073 0.000 0.943 114 R CB -0.511 29.485 30.300 -0.507 0.000 0.846 114 R HN 0.493 nan 8.270 nan 0.000 0.431 115 E N 1.199 121.359 120.200 -0.066 0.000 2.068 115 E HA -0.242 4.108 4.350 0.000 0.000 0.207 115 E C 1.970 178.568 176.600 -0.004 0.000 1.032 115 E CA 2.087 58.464 56.400 -0.039 0.000 0.839 115 E CB -0.431 29.231 29.700 -0.064 0.000 0.758 115 E HN 0.331 nan 8.360 nan 0.000 0.457 116 A N 0.279 123.068 122.820 -0.052 0.000 1.892 116 A HA -0.200 4.120 4.320 0.000 0.000 0.218 116 A C 2.233 179.880 177.584 0.105 0.000 1.188 116 A CA 1.801 53.817 52.037 -0.035 0.000 0.631 116 A CB -0.953 17.963 19.000 -0.140 0.000 0.822 116 A HN 0.293 nan 8.150 nan 0.000 0.447 117 F N 0.212 120.186 119.950 0.039 0.000 2.216 117 F HA -0.085 4.442 4.527 0.000 0.000 0.300 117 F C 2.194 178.004 175.800 0.018 0.000 1.085 117 F CA 1.232 59.245 58.000 0.021 0.000 1.326 117 F CB -0.620 38.449 39.000 0.115 0.000 1.027 117 F HN 0.334 nan 8.300 nan 0.000 0.497 118 K N 0.457 120.992 120.400 0.223 0.000 2.209 118 K HA -0.144 4.176 4.320 0.000 0.000 0.204 118 K C 1.978 178.619 176.600 0.067 0.000 1.048 118 K CA 1.022 57.380 56.287 0.118 0.000 0.940 118 K CB -0.171 32.370 32.500 0.069 0.000 0.729 118 K HN 0.292 nan 8.250 nan 0.000 0.451 119 L N 0.048 121.307 121.223 0.060 0.000 2.209 119 L HA 0.010 4.350 4.340 0.000 0.000 0.207 119 L C 2.452 179.328 176.870 0.009 0.000 1.094 119 L CA 0.787 55.642 54.840 0.026 0.000 0.790 119 L CB -0.189 41.879 42.059 0.015 0.000 0.932 119 L HN 0.228 nan 8.230 nan 0.000 0.447 120 A N -0.190 122.633 122.820 0.006 0.000 1.970 120 A HA -0.018 4.302 4.320 0.000 0.000 0.216 120 A C 2.500 180.043 177.584 -0.068 0.000 1.170 120 A CA 1.186 53.183 52.037 -0.067 0.000 0.645 120 A CB -0.483 18.408 19.000 -0.183 0.000 0.816 120 A HN 0.345 nan 8.150 nan 0.000 0.447 121 A N 0.382 123.182 122.820 -0.034 0.000 1.892 121 A HA 0.048 4.368 4.320 0.000 0.000 0.218 121 A C 2.344 179.925 177.584 -0.006 0.000 1.188 121 A CA 2.098 54.123 52.037 -0.020 0.000 0.631 121 A CB -1.072 17.937 19.000 0.014 0.000 0.822 121 A HN 1.192 nan 8.150 nan 0.000 0.447 122 A N -1.303 121.518 122.820 0.001 0.000 2.259 122 A HA -0.010 4.310 4.320 0.000 0.000 0.212 122 A C 1.656 179.240 177.584 -0.000 0.000 1.178 122 A CA 1.308 53.347 52.037 0.003 0.000 0.734 122 A CB -0.205 18.797 19.000 0.005 0.000 0.774 122 A HN 0.414 nan 8.150 nan 0.000 0.481 123 K N -0.757 119.640 120.400 -0.004 0.000 2.355 123 K HA 0.318 4.638 4.320 0.000 0.000 0.198 123 K C 0.036 176.640 176.600 0.006 0.000 1.039 123 K CA 0.038 56.324 56.287 -0.001 0.000 1.075 123 K CB 0.217 32.715 32.500 -0.003 0.000 0.870 123 K HN 0.433 nan 8.250 nan 0.000 0.540 124 L N 3.136 124.364 121.223 0.008 0.000 2.375 124 L HA 0.200 4.540 4.340 0.000 0.000 0.271 124 L C -1.091 175.789 176.870 0.017 0.000 1.107 124 L CA -1.440 53.412 54.840 0.020 0.000 0.806 124 L CB 0.760 42.836 42.059 0.028 0.000 1.146 124 L HN -0.138 nan 8.230 nan 0.000 0.447 125 P HA 0.080 nan 4.420 nan 0.000 0.245 125 P C -0.110 177.201 177.300 0.020 0.000 1.206 125 P CA 0.586 63.695 63.100 0.016 0.000 0.781 125 P CB 0.236 31.946 31.700 0.015 0.000 0.994 126 I N -3.687 116.898 120.570 0.024 0.000 2.603 126 I HA 0.514 4.684 4.170 0.000 0.000 0.300 126 I C -0.222 175.908 176.117 0.022 0.000 1.017 126 I CA -1.600 59.714 61.300 0.024 0.000 1.098 126 I CB 2.149 40.166 38.000 0.028 0.000 1.279 126 I HN -0.390 nan 8.210 nan 0.000 0.437 127 K N 2.543 122.956 120.400 0.021 0.000 2.319 127 K HA 0.374 4.694 4.320 0.000 0.000 0.265 127 K C 0.082 176.696 176.600 0.023 0.000 1.000 127 K CA 0.275 56.575 56.287 0.021 0.000 0.943 127 K CB 0.852 33.365 32.500 0.021 0.000 0.950 127 K HN 0.920 nan 8.250 nan 0.000 0.485 128 T N -2.355 112.214 114.554 0.024 0.000 2.778 128 T HA 0.576 4.926 4.350 0.000 0.000 0.293 128 T C -0.666 174.056 174.700 0.037 0.000 1.144 128 T CA -0.848 61.264 62.100 0.021 0.000 1.010 128 T CB 2.029 70.899 68.868 0.004 0.000 1.325 128 T HN 0.564 nan 8.240 nan 0.000 0.515 129 T N -0.259 114.318 114.554 0.038 0.000 2.893 129 T HA 0.484 4.834 4.350 0.000 0.000 0.337 129 T C -2.044 172.728 174.700 0.119 0.000 1.587 129 T CA -0.794 61.361 62.100 0.092 0.000 1.066 129 T CB 1.133 70.053 68.868 0.087 0.000 1.414 129 T HN 0.716 nan 8.240 nan 0.000 0.488 130 F N 4.900 124.883 119.950 0.055 0.000 2.438 130 F HA 0.593 5.120 4.527 0.000 0.000 0.356 130 F C 0.020 175.896 175.800 0.125 0.000 1.099 130 F CA 0.088 58.157 58.000 0.115 0.000 1.185 130 F CB 0.685 39.768 39.000 0.138 0.000 1.115 130 F HN 0.500 nan 8.300 nan 0.000 0.526 131 V N 2.677 122.599 119.914 0.013 0.000 2.680 131 V HA 0.626 4.746 4.120 0.000 0.000 0.309 131 V C -0.207 175.995 176.094 0.179 0.000 1.052 131 V CA -0.730 61.650 62.300 0.134 0.000 0.908 131 V CB 1.273 33.123 31.823 0.046 0.000 1.001 131 V HN 0.753 nan 8.190 nan 0.000 0.431 132 T N 1.584 116.302 114.554 0.274 0.000 2.948 132 T HA 0.348 4.698 4.350 0.000 0.000 0.285 132 T C 0.967 175.725 174.700 0.096 0.000 1.019 132 T CA -0.418 61.852 62.100 0.284 0.000 1.013 132 T CB 2.040 71.118 68.868 0.350 0.000 1.117 132 T HN 0.893 nan 8.240 nan 0.000 0.533 133 K N 0.572 120.974 120.400 0.004 0.000 2.020 133 K HA -0.125 4.195 4.320 0.000 0.000 0.212 133 K C 0.071 176.648 176.600 -0.038 0.000 1.050 133 K CA 1.571 57.819 56.287 -0.065 0.000 0.929 133 K CB -0.267 32.155 32.500 -0.131 0.000 0.714 133 K HN 0.723 nan 8.250 nan 0.000 0.443 134 T N -1.036 113.511 114.554 -0.011 0.000 0.548 134 T HA -0.097 4.253 4.350 0.000 0.000 0.773 134 T C 0.482 175.164 174.700 -0.030 0.000 0.992 134 T CA 0.238 62.332 62.100 -0.009 0.000 4.072 134 T CB -0.210 68.657 68.868 -0.003 0.000 2.300 134 T HN 0.072 nan 8.240 nan 0.000 0.397 135 V N 4.473 124.374 119.914 -0.022 0.000 2.667 135 V HA 0.144 4.264 4.120 0.000 0.000 0.252 135 V C 1.103 177.178 176.094 -0.033 0.000 1.065 135 V CA 2.183 64.465 62.300 -0.029 0.000 1.083 135 V CB -0.308 31.504 31.823 -0.019 0.000 0.692 135 V HN 0.825 nan 8.190 nan 0.000 0.468 136 M N 0.000 119.584 119.600 -0.027 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 136 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411