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 3ofx_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 2.262 116.816 114.554 0.000 0.000 2.891 2 T HA 0.308 4.658 4.350 0.000 0.000 0.296 2 T C 1.783 176.483 174.700 0.000 0.000 1.025 2 T CA 0.478 62.578 62.100 0.000 0.000 1.149 2 T CB 0.516 69.384 68.868 0.000 0.000 1.007 2 T HN 1.527 nan 8.240 nan 0.000 0.528 3 V N 1.890 121.804 119.914 0.000 0.000 2.278 3 V HA -0.282 3.838 4.120 0.000 0.000 0.251 3 V C 2.367 178.461 176.094 0.000 0.000 1.062 3 V CA 2.174 64.474 62.300 0.000 0.000 1.038 3 V CB -1.111 30.712 31.823 0.000 0.000 0.646 3 V HN 0.794 nan 8.190 nan 0.000 0.447 4 N N 0.509 119.209 118.700 0.000 0.000 2.094 4 N HA -0.226 4.514 4.740 0.000 0.000 0.191 4 N C 1.998 177.508 175.510 0.000 0.000 1.023 4 N CA 2.189 55.239 53.050 0.000 0.000 0.857 4 N CB -0.382 38.105 38.487 0.000 0.000 1.013 4 N HN 0.717 nan 8.380 nan 0.000 0.426 5 Q N -0.826 118.975 119.800 0.000 0.000 2.050 5 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 5 Q C 1.672 177.672 176.000 0.001 0.000 0.980 5 Q CA 1.003 56.806 55.803 0.001 0.000 0.840 5 Q CB -0.111 28.627 28.738 0.000 0.000 0.898 5 Q HN 0.296 nan 8.270 nan 0.000 0.424 6 L N -0.091 121.132 121.223 0.000 0.000 2.362 6 L HA -0.122 4.218 4.340 0.000 0.000 0.219 6 L C 2.015 178.885 176.870 0.001 0.000 1.134 6 L CA 1.011 55.851 54.840 0.000 0.000 0.807 6 L CB -0.314 41.745 42.059 0.000 0.000 0.927 6 L HN 0.042 nan 8.230 nan 0.000 0.447 7 V N -1.057 118.857 119.914 0.001 0.000 2.548 7 V HA -0.188 3.932 4.120 0.000 0.000 0.249 7 V C 2.485 178.580 176.094 0.001 0.000 1.055 7 V CA 1.337 63.637 62.300 0.001 0.000 1.065 7 V CB -0.438 31.386 31.823 0.001 0.000 0.681 7 V HN 0.415 nan 8.190 nan 0.000 0.462 8 R N 0.345 120.845 120.500 0.001 0.000 2.048 8 R HA 0.065 4.405 4.340 0.000 0.000 0.224 8 R C 1.450 177.750 176.300 0.001 0.000 1.163 8 R CA 0.611 56.712 56.100 0.001 0.000 0.956 8 R CB -0.047 30.254 30.300 0.001 0.000 0.849 8 R HN 0.202 nan 8.270 nan 0.000 0.435 9 K N 2.920 123.321 120.400 0.001 0.000 2.354 9 K HA 0.236 4.556 4.320 0.000 0.000 0.257 9 K C -2.418 174.183 176.600 0.001 0.000 1.062 9 K CA -2.108 54.179 56.287 0.001 0.000 0.971 9 K CB 1.182 33.683 32.500 0.001 0.000 1.305 9 K HN -0.057 nan 8.250 nan 0.000 0.449 10 P HA 0.037 nan 4.420 nan 0.000 0.269 10 P C -0.565 176.735 177.300 0.001 0.000 1.209 10 P CA -0.029 63.072 63.100 0.001 0.000 0.776 10 P CB 0.700 32.401 31.700 0.001 0.000 0.876 11 R N 1.119 121.619 120.500 0.001 0.000 2.811 11 R HA 0.447 4.787 4.340 0.000 0.000 0.265 11 R C 0.202 176.502 176.300 0.001 0.000 1.026 11 R CA 0.200 56.300 56.100 0.001 0.000 1.142 11 R CB 0.042 30.342 30.300 0.000 0.000 1.027 11 R HN 0.612 nan 8.270 nan 0.000 0.465 12 A N 1.694 124.514 122.820 0.001 0.000 2.540 12 A HA 0.366 4.686 4.320 0.000 0.000 0.297 12 A C -1.086 176.499 177.584 0.001 0.000 1.056 12 A CA -0.820 51.217 52.037 0.001 0.000 0.700 12 A CB 1.528 20.529 19.000 0.002 0.000 1.280 12 A HN 0.587 nan 8.150 nan 0.000 0.398 13 R N 1.726 122.227 120.500 0.001 0.000 2.347 13 R HA 0.298 4.639 4.340 0.000 0.000 0.304 13 R C 0.326 176.627 176.300 0.001 0.000 1.072 13 R CA -0.126 55.974 56.100 0.000 0.000 0.980 13 R CB 0.202 30.502 30.300 -0.000 0.000 0.986 13 R HN 0.699 nan 8.270 nan 0.000 0.448 14 K N 2.817 123.217 120.400 0.001 0.000 2.511 14 K HA 0.042 4.362 4.320 0.000 0.000 0.280 14 K C -0.389 176.211 176.600 0.002 0.000 1.008 14 K CA -0.404 55.884 56.287 0.001 0.000 1.050 14 K CB 0.128 32.629 32.500 0.001 0.000 0.889 14 K HN 0.179 nan 8.250 nan 0.000 0.484 15 V N 1.548 121.463 119.914 0.003 0.000 3.096 15 V HA 0.271 4.391 4.120 0.000 0.000 0.306 15 V C 0.512 176.607 176.094 0.002 0.000 1.088 15 V CA -0.404 61.898 62.300 0.003 0.000 1.129 15 V CB 0.919 32.746 31.823 0.006 0.000 1.014 15 V HN 0.936 nan 8.190 nan 0.000 0.486 16 A N 2.951 125.772 122.820 0.002 0.000 2.304 16 A HA 0.697 5.017 4.320 0.000 0.000 0.314 16 A C -0.218 177.366 177.584 0.001 0.000 1.187 16 A CA -0.898 51.139 52.037 -0.001 0.000 0.810 16 A CB 0.642 19.639 19.000 -0.004 0.000 1.183 16 A HN 0.970 nan 8.150 nan 0.000 0.487 17 K N 1.840 122.241 120.400 0.002 0.000 2.227 17 K HA 0.525 4.845 4.320 0.000 0.000 0.280 17 K C 0.239 176.836 176.600 -0.005 0.000 1.041 17 K CA -0.021 56.268 56.287 0.004 0.000 0.905 17 K CB 1.291 33.797 32.500 0.011 0.000 1.068 17 K HN 0.551 nan 8.250 nan 0.000 0.470 18 S N 1.746 117.442 115.700 -0.008 0.000 2.593 18 S HA 0.040 4.510 4.470 0.000 0.000 0.269 18 S C 0.400 174.982 174.600 -0.030 0.000 1.334 18 S CA -0.361 57.827 58.200 -0.020 0.000 1.015 18 S CB 0.671 63.860 63.200 -0.020 0.000 0.912 18 S HN 0.776 nan 8.310 nan 0.000 0.541 19 N N 0.024 118.692 118.700 -0.052 0.000 2.322 19 N HA 0.143 4.883 4.740 0.000 0.000 0.194 19 N C -0.291 175.129 175.510 -0.149 0.000 1.126 19 N CA 0.295 53.296 53.050 -0.082 0.000 0.845 19 N CB 0.151 38.587 38.487 -0.084 0.000 0.976 19 N HN 0.635 nan 8.380 nan 0.000 0.475 20 V N -2.276 117.574 119.914 -0.107 0.000 2.465 20 V HA 0.524 4.644 4.120 0.000 0.000 0.263 20 V C -2.417 173.710 176.094 0.056 0.000 0.981 20 V CA -1.343 60.903 62.300 -0.090 0.000 0.838 20 V CB 1.503 33.267 31.823 -0.098 0.000 1.068 20 V HN -0.160 nan 8.190 nan 0.000 0.458 21 P HA 0.180 nan 4.420 nan 0.000 0.227 21 P C 1.071 178.181 177.300 -0.316 0.000 1.161 21 P CA 1.062 64.120 63.100 -0.070 0.000 0.788 21 P CB 0.239 31.924 31.700 -0.024 0.000 0.822 22 A N 1.100 123.741 122.820 -0.299 0.000 2.544 22 A HA -0.019 4.301 4.320 0.000 0.000 0.286 22 A C 0.559 177.834 177.584 -0.514 0.000 1.274 22 A CA -0.008 51.598 52.037 -0.719 0.000 0.943 22 A CB -1.792 16.862 19.000 -0.577 0.000 1.032 22 A HN 0.114 nan 8.150 nan 0.000 0.560 23 L N 1.362 122.177 121.223 -0.679 0.000 4.298 23 L HA -0.351 3.989 4.340 0.000 0.000 0.553 23 L C 1.523 178.334 176.870 -0.098 0.000 1.438 23 L CA 2.367 57.065 54.840 -0.237 0.000 0.639 23 L CB -0.214 41.837 42.059 -0.013 0.000 0.483 23 L HN 1.042 nan 8.230 nan 0.000 1.078 24 E N -0.681 119.502 120.200 -0.028 0.000 3.343 24 E HA -0.359 3.991 4.350 0.000 0.000 0.281 24 E C 0.747 177.339 176.600 -0.014 0.000 0.914 24 E CA 0.855 57.249 56.400 -0.009 0.000 0.884 24 E CB -1.394 28.304 29.700 -0.004 0.000 1.445 24 E HN 1.261 nan 8.360 nan 0.000 0.468 25 A N -0.643 122.161 122.820 -0.027 0.000 2.261 25 A HA -0.288 4.032 4.320 0.000 0.000 0.282 25 A C 0.613 178.190 177.584 -0.012 0.000 1.403 25 A CA 1.370 53.396 52.037 -0.018 0.000 0.753 25 A CB -2.476 16.517 19.000 -0.011 0.000 1.125 25 A HN 0.704 nan 8.150 nan 0.000 0.358 26 C N -2.096 117.195 119.300 -0.015 0.000 2.531 26 C HA 0.827 5.287 4.460 0.000 0.000 0.369 26 C C -0.151 174.836 174.990 -0.006 0.000 1.258 26 C CA -1.052 57.960 59.018 -0.010 0.000 1.876 26 C CB 0.338 28.071 27.740 -0.012 0.000 2.256 26 C HN 0.471 nan 8.230 nan 0.000 0.510 27 P HA -0.006 nan 4.420 nan 0.000 0.217 27 P C 0.017 177.318 177.300 0.001 0.000 1.150 27 P CA 1.590 64.687 63.100 -0.004 0.000 0.832 27 P CB 0.072 31.768 31.700 -0.007 0.000 0.787 28 Q N -2.588 117.211 119.800 -0.003 0.000 2.756 28 Q HA 0.406 4.746 4.340 0.000 0.000 0.295 28 Q C -1.400 174.588 176.000 -0.019 0.000 0.903 28 Q CA -0.843 54.958 55.803 -0.003 0.000 0.768 28 Q CB 1.465 30.204 28.738 0.001 0.000 1.472 28 Q HN -0.122 nan 8.270 nan 0.000 0.416 29 K N 0.777 121.156 120.400 -0.035 0.000 2.469 29 K HA 0.502 4.822 4.320 0.000 0.000 0.254 29 K C -0.868 175.709 176.600 -0.039 0.000 0.939 29 K CA -0.841 55.421 56.287 -0.042 0.000 0.812 29 K CB 3.392 35.852 32.500 -0.067 0.000 1.301 29 K HN 0.604 nan 8.250 nan 0.000 0.433 30 R N 0.452 120.938 120.500 -0.025 0.000 2.490 30 R HA 0.451 4.791 4.340 0.000 0.000 0.278 30 R C -0.187 176.099 176.300 -0.023 0.000 1.069 30 R CA 0.055 56.144 56.100 -0.019 0.000 1.080 30 R CB 0.848 31.143 30.300 -0.008 0.000 1.030 30 R HN 0.849 nan 8.270 nan 0.000 0.491 31 G N 0.203 108.990 108.800 -0.022 0.000 2.749 31 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 31 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 31 G C -0.727 174.162 174.900 -0.017 0.000 1.352 31 G CA -0.522 44.563 45.100 -0.024 0.000 0.789 31 G HN 0.407 nan 8.290 nan 0.000 0.509 32 V N -0.518 119.383 119.914 -0.022 0.000 3.426 32 V HA 0.143 4.263 4.120 0.000 0.000 0.279 32 V C 0.877 176.946 176.094 -0.041 0.000 1.544 32 V CA 0.141 62.432 62.300 -0.014 0.000 1.017 32 V CB -0.651 31.171 31.823 -0.003 0.000 0.821 32 V HN 1.741 nan 8.190 nan 0.000 0.432 33 C N 0.990 120.255 119.300 -0.058 0.000 1.469 33 C HA -0.189 4.271 4.460 0.000 0.000 0.186 33 C C 1.622 176.537 174.990 -0.125 0.000 0.847 33 C CA 0.384 59.349 59.018 -0.088 0.000 3.436 33 C CB -2.502 25.178 27.740 -0.101 0.000 1.967 33 C HN 0.607 nan 8.230 nan 0.000 0.174 34 T N 2.189 116.670 114.554 -0.122 0.000 2.851 34 T HA 0.037 4.387 4.350 0.000 0.000 0.262 34 T C 0.846 175.429 174.700 -0.196 0.000 1.043 34 T CA 1.418 63.430 62.100 -0.148 0.000 1.140 34 T CB -0.003 68.815 68.868 -0.083 0.000 0.872 34 T HN 0.918 nan 8.240 nan 0.000 0.446 35 R N 0.480 120.836 120.500 -0.239 0.000 2.673 35 R HA 0.653 4.993 4.340 0.000 0.000 0.281 35 R C -1.870 174.061 176.300 -0.615 0.000 0.991 35 R CA -0.607 55.194 56.100 -0.497 0.000 0.896 35 R CB 2.007 31.944 30.300 -0.605 0.000 1.201 35 R HN -0.017 nan 8.270 nan 0.000 0.457 36 V N 3.846 123.356 119.914 -0.673 0.000 2.334 36 V HA 0.455 4.576 4.120 0.000 0.000 0.281 36 V C -0.801 175.035 176.094 -0.432 0.000 1.016 36 V CA -0.393 61.652 62.300 -0.425 0.000 0.832 36 V CB 0.546 32.262 31.823 -0.179 0.000 0.999 36 V HN 0.642 nan 8.190 nan 0.000 0.439 37 Y N 2.092 122.386 120.300 -0.010 0.000 2.833 37 Y HA 0.811 5.361 4.550 0.000 0.000 0.319 37 Y C 0.537 176.428 175.900 -0.014 0.000 1.254 37 Y CA -0.959 57.135 58.100 -0.009 0.000 1.138 37 Y CB 2.585 41.035 38.460 -0.017 0.000 1.352 37 Y HN 0.533 nan 8.280 nan 0.000 0.546 38 T N -1.150 113.520 114.554 0.194 0.000 3.193 38 T HA 0.599 4.949 4.350 0.000 0.000 0.332 38 T C -0.866 173.854 174.700 0.033 0.000 1.208 38 T CA -0.589 61.552 62.100 0.069 0.000 1.080 38 T CB 1.372 70.267 68.868 0.046 0.000 1.180 38 T HN 0.850 nan 8.240 nan 0.000 0.469 39 T N -0.693 113.866 114.554 0.008 0.000 2.669 39 T HA 0.877 5.227 4.350 0.000 0.000 0.283 39 T C 0.084 174.787 174.700 0.004 0.000 1.019 39 T CA -0.286 61.813 62.100 -0.003 0.000 1.039 39 T CB 1.313 70.176 68.868 -0.009 0.000 1.374 39 T HN 1.247 nan 8.240 nan 0.000 0.523 40 T N -0.359 114.198 114.554 0.005 0.000 2.940 40 T HA 0.845 5.195 4.350 0.000 0.000 0.288 40 T C -2.695 172.018 174.700 0.023 0.000 1.033 40 T CA -1.597 60.512 62.100 0.014 0.000 1.033 40 T CB 1.394 70.267 68.868 0.008 0.000 1.079 40 T HN 0.675 nan 8.240 nan 0.000 0.496 41 P HA 0.511 nan 4.420 nan 0.000 0.317 41 P C -1.040 176.276 177.300 0.027 0.000 1.301 41 P CA -0.986 62.137 63.100 0.038 0.000 0.799 41 P CB 1.102 32.834 31.700 0.053 0.000 1.344 42 K N 0.180 120.597 120.400 0.027 0.000 2.270 42 K HA 0.106 4.426 4.320 0.000 0.000 0.276 42 K C 0.913 177.523 176.600 0.017 0.000 1.023 42 K CA -0.186 56.113 56.287 0.020 0.000 0.955 42 K CB 0.291 32.802 32.500 0.018 0.000 0.975 42 K HN 0.250 nan 8.250 nan 0.000 0.471 43 K N 1.080 121.487 120.400 0.013 0.000 2.389 43 K HA -0.323 3.997 4.320 0.000 0.000 0.213 43 K C -1.007 175.600 176.600 0.012 0.000 0.693 43 K CA 2.461 58.754 56.287 0.010 0.000 1.077 43 K CB -2.543 29.962 32.500 0.009 0.000 0.677 43 K HN 0.594 nan 8.250 nan 0.000 0.793 44 P HA -0.194 nan 4.420 nan 0.000 0.211 44 P C -0.141 177.169 177.300 0.015 0.000 1.181 44 P CA 1.609 64.717 63.100 0.013 0.000 0.929 44 P CB -0.345 31.363 31.700 0.013 0.000 0.789 45 N N -0.329 118.383 118.700 0.020 0.000 2.231 45 N HA 0.187 4.927 4.740 0.000 0.000 0.223 45 N C 0.180 175.704 175.510 0.023 0.000 1.329 45 N CA 0.308 53.372 53.050 0.024 0.000 0.889 45 N CB 0.087 38.594 38.487 0.033 0.000 1.125 45 N HN 0.113 nan 8.380 nan 0.000 0.447 46 S N -0.581 115.134 115.700 0.025 0.000 2.584 46 S HA 0.650 5.120 4.470 0.000 0.000 0.280 46 S C -1.565 173.050 174.600 0.025 0.000 1.162 46 S CA -0.343 57.870 58.200 0.022 0.000 0.951 46 S CB 0.941 64.150 63.200 0.016 0.000 1.108 46 S HN 0.817 nan 8.310 nan 0.000 0.464 47 A N 2.909 125.745 122.820 0.026 0.000 2.457 47 A HA 0.763 5.083 4.320 0.000 0.000 0.305 47 A C -2.423 175.174 177.584 0.022 0.000 1.110 47 A CA -0.589 51.464 52.037 0.027 0.000 0.616 47 A CB 0.425 19.450 19.000 0.042 0.000 1.371 47 A HN 0.863 nan 8.150 nan 0.000 0.525 48 L N 1.040 122.274 121.223 0.019 0.000 2.384 48 L HA 0.560 4.900 4.340 0.000 0.000 0.261 48 L C -0.302 176.569 176.870 0.001 0.000 1.024 48 L CA -0.041 54.805 54.840 0.010 0.000 0.899 48 L CB 0.944 43.007 42.059 0.007 0.000 1.243 48 L HN 0.569 nan 8.230 nan 0.000 0.449 49 R N 1.817 122.311 120.500 -0.010 0.000 2.340 49 R HA 0.417 4.757 4.340 0.000 0.000 0.300 49 R C -0.294 175.914 176.300 -0.152 0.000 1.069 49 R CA -0.732 55.323 56.100 -0.074 0.000 0.984 49 R CB 0.402 30.689 30.300 -0.022 0.000 1.003 49 R HN 0.112 nan 8.270 nan 0.000 0.459 50 K N 2.040 122.296 120.400 -0.241 0.000 2.276 50 K HA 0.333 4.653 4.320 0.000 0.000 0.283 50 K C -0.051 176.355 176.600 -0.323 0.000 1.044 50 K CA -0.339 55.845 56.287 -0.171 0.000 0.944 50 K CB 0.814 33.311 32.500 -0.005 0.000 1.012 50 K HN 0.418 nan 8.250 nan 0.000 0.472 51 V N -1.231 118.591 119.914 -0.154 0.000 3.119 51 V HA 0.749 4.869 4.120 0.000 0.000 0.309 51 V C -0.741 175.300 176.094 -0.089 0.000 1.304 51 V CA -1.109 61.113 62.300 -0.129 0.000 1.057 51 V CB 1.623 33.426 31.823 -0.033 0.000 1.150 51 V HN 0.939 nan 8.190 nan 0.000 0.474 52 C N -0.918 118.354 119.300 -0.047 0.000 3.178 52 C HA 0.625 5.085 4.460 0.000 0.000 0.428 52 C C -0.680 174.295 174.990 -0.026 0.000 0.967 52 C CA -0.775 58.198 59.018 -0.075 0.000 1.205 52 C CB 0.149 27.814 27.740 -0.125 0.000 1.584 52 C HN 1.028 nan 8.230 nan 0.000 0.591 53 R N 1.615 122.105 120.500 -0.016 0.000 2.543 53 R HA 0.676 5.016 4.340 0.000 0.000 0.277 53 R C -0.654 175.621 176.300 -0.041 0.000 1.074 53 R CA -0.020 56.083 56.100 0.004 0.000 1.076 53 R CB 1.086 31.409 30.300 0.039 0.000 0.993 53 R HN 0.724 nan 8.270 nan 0.000 0.459 54 V N 3.441 123.335 119.914 -0.032 0.000 2.610 54 V HA 0.251 4.371 4.120 0.000 0.000 0.298 54 V C -0.397 175.677 176.094 -0.033 0.000 1.067 54 V CA -0.866 61.406 62.300 -0.047 0.000 0.894 54 V CB 1.554 33.342 31.823 -0.058 0.000 1.015 54 V HN 0.703 nan 8.190 nan 0.000 0.432 55 R N 4.337 124.820 120.500 -0.028 0.000 2.347 55 R HA 0.607 4.947 4.340 0.000 0.000 0.304 55 R C -0.695 175.600 176.300 -0.008 0.000 1.072 55 R CA -0.283 55.811 56.100 -0.009 0.000 0.980 55 R CB 0.589 30.883 30.300 -0.011 0.000 0.986 55 R HN 0.707 nan 8.270 nan 0.000 0.448 56 L N 2.231 123.460 121.223 0.010 0.000 2.448 56 L HA 0.192 4.532 4.340 0.000 0.000 0.258 56 L C 1.856 178.741 176.870 0.025 0.000 1.104 56 L CA -0.428 54.415 54.840 0.005 0.000 0.800 56 L CB 1.240 43.298 42.059 -0.001 0.000 1.241 56 L HN 0.750 nan 8.230 nan 0.000 0.472 57 T N -0.525 114.039 114.554 0.017 0.000 2.915 57 T HA -0.108 4.242 4.350 0.000 0.000 0.269 57 T C 1.381 176.106 174.700 0.042 0.000 1.071 57 T CA 1.631 63.744 62.100 0.022 0.000 1.132 57 T CB -0.227 68.648 68.868 0.012 0.000 0.878 57 T HN 0.741 nan 8.240 nan 0.000 0.479 58 N N 0.261 119.005 118.700 0.073 0.000 2.398 58 N HA 0.211 4.951 4.740 0.000 0.000 0.188 58 N C 1.492 177.088 175.510 0.144 0.000 1.122 58 N CA 1.200 54.322 53.050 0.121 0.000 0.866 58 N CB -0.317 38.273 38.487 0.172 0.000 0.970 58 N HN 0.589 nan 8.380 nan 0.000 0.462 59 G N -0.669 108.195 108.800 0.107 0.000 2.254 59 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 59 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 59 G C -0.134 174.773 174.900 0.012 0.000 1.003 59 G CA -0.199 44.918 45.100 0.029 0.000 0.622 59 G HN 0.253 nan 8.290 nan 0.000 0.507 60 F N 1.947 121.878 119.950 -0.031 0.000 2.602 60 F HA 0.431 4.958 4.527 0.000 0.000 0.367 60 F C 1.033 176.805 175.800 -0.046 0.000 1.126 60 F CA 0.990 58.969 58.000 -0.034 0.000 1.321 60 F CB 0.651 39.623 39.000 -0.046 0.000 1.094 60 F HN 0.187 nan 8.300 nan 0.000 0.594 61 E N 2.658 122.934 120.200 0.127 0.000 2.155 61 E HA 0.545 4.895 4.350 0.000 0.000 0.264 61 E C -1.650 174.993 176.600 0.072 0.000 0.886 61 E CA -0.607 55.831 56.400 0.064 0.000 0.752 61 E CB 1.599 31.315 29.700 0.028 0.000 1.133 61 E HN 0.459 nan 8.360 nan 0.000 0.414 62 V N 3.550 123.478 119.914 0.024 0.000 2.876 62 V HA 0.480 4.600 4.120 0.000 0.000 0.312 62 V C -0.601 175.509 176.094 0.026 0.000 1.085 62 V CA -0.443 61.872 62.300 0.025 0.000 0.945 62 V CB 2.228 33.991 31.823 -0.100 0.000 1.017 62 V HN 0.782 nan 8.190 nan 0.000 0.428 63 T N 3.742 118.349 114.554 0.089 0.000 2.817 63 T HA 0.588 4.938 4.350 0.000 0.000 0.293 63 T C -0.290 174.489 174.700 0.131 0.000 0.964 63 T CA 0.418 62.572 62.100 0.090 0.000 1.085 63 T CB 0.812 69.738 68.868 0.097 0.000 0.921 63 T HN 1.192 nan 8.240 nan 0.000 0.502 64 S N 3.803 119.553 115.700 0.083 0.000 2.570 64 S HA 0.522 4.992 4.470 0.000 0.000 0.286 64 S C -1.124 173.512 174.600 0.060 0.000 1.099 64 S CA -0.849 57.419 58.200 0.114 0.000 0.913 64 S CB 1.112 64.365 63.200 0.089 0.000 1.085 64 S HN 0.752 nan 8.310 nan 0.000 0.480 65 Y N 3.161 123.394 120.300 -0.111 0.000 2.314 65 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 65 Y C -0.081 175.758 175.900 -0.102 0.000 1.266 65 Y CA -0.138 57.853 58.100 -0.181 0.000 1.391 65 Y CB 0.605 38.765 38.460 -0.500 0.000 1.306 65 Y HN 0.578 nan 8.280 nan 0.000 0.558 66 I N 4.752 125.220 120.570 -0.170 0.000 2.495 66 I HA 0.312 4.482 4.170 0.000 0.000 0.277 66 I C 0.395 176.653 176.117 0.234 0.000 1.045 66 I CA -0.727 60.583 61.300 0.015 0.000 1.135 66 I CB 0.845 38.733 38.000 -0.186 0.000 1.241 66 I HN 0.744 nan 8.210 nan 0.000 0.469 67 G N 3.591 112.688 108.800 0.496 0.000 2.483 67 G HA2 0.559 4.519 3.960 0.000 0.000 0.248 67 G HA3 0.559 4.519 3.960 0.000 0.000 0.248 67 G C 0.333 175.526 174.900 0.489 0.000 1.248 67 G CA 0.542 46.020 45.100 0.630 0.000 0.838 67 G HN 1.027 nan 8.290 nan 0.000 0.566 68 G N 0.547 109.567 108.800 0.365 0.000 2.631 68 G HA2 -0.104 3.856 3.960 0.000 0.000 0.504 68 G HA3 -0.104 3.856 3.960 0.000 0.000 0.504 68 G C -0.419 174.511 174.900 0.050 0.000 1.306 68 G CA -0.497 44.619 45.100 0.027 0.000 0.897 68 G HN 0.798 nan 8.290 nan 0.000 0.520 69 E N 0.809 120.993 120.200 -0.026 0.000 2.046 69 E HA 0.505 4.855 4.350 0.000 0.000 0.279 69 E C 0.660 177.262 176.600 0.003 0.000 0.989 69 E CA 0.429 56.825 56.400 -0.007 0.000 0.798 69 E CB 0.891 30.571 29.700 -0.034 0.000 1.086 69 E HN 2.063 nan 8.360 nan 0.000 0.399 70 G N 2.920 111.724 108.800 0.007 0.000 2.712 70 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 70 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 70 G C -0.857 174.074 174.900 0.051 0.000 1.321 70 G CA -0.321 44.752 45.100 -0.045 0.000 0.813 70 G HN 0.911 nan 8.290 nan 0.000 0.599 71 H N -1.353 117.722 119.070 0.008 0.000 2.951 71 H HA 0.559 5.115 4.556 0.000 0.000 0.292 71 H C 0.605 175.936 175.328 0.005 0.000 1.412 71 H CA -0.013 56.043 56.048 0.014 0.000 1.206 71 H CB -0.190 29.582 29.762 0.017 0.000 1.862 71 H HN 0.787 nan 8.280 nan 0.000 0.502 72 N N 0.831 119.704 118.700 0.290 0.000 2.171 72 N HA 0.041 4.781 4.740 0.000 0.000 0.209 72 N C -0.439 175.283 175.510 0.353 0.000 1.036 72 N CA 0.274 53.451 53.050 0.212 0.000 1.042 72 N CB -0.113 38.438 38.487 0.107 0.000 1.280 72 N HN 0.569 nan 8.380 nan 0.000 0.548 73 L N 1.891 123.210 121.223 0.160 0.000 3.052 73 L HA -0.197 4.143 4.340 0.000 0.000 0.540 73 L C 0.024 176.932 176.870 0.063 0.000 1.001 73 L CA 1.010 55.880 54.840 0.049 0.000 1.287 73 L CB -1.400 40.562 42.059 -0.162 0.000 1.312 73 L HN 0.950 nan 8.230 nan 0.000 0.637 74 Q N 2.062 121.873 119.800 0.018 0.000 2.814 74 Q HA 0.428 4.768 4.340 0.000 0.000 0.322 74 Q C 0.437 176.424 176.000 -0.021 0.000 0.861 74 Q CA -0.275 55.527 55.803 -0.003 0.000 0.773 74 Q CB 1.468 30.220 28.738 0.024 0.000 1.423 74 Q HN 0.389 nan 8.270 nan 0.000 0.495 75 E N 0.607 120.785 120.200 -0.038 0.000 3.549 75 E HA -0.334 4.016 4.350 0.000 0.000 0.447 75 E C 1.383 177.910 176.600 -0.121 0.000 1.471 75 E CA 2.638 59.011 56.400 -0.044 0.000 1.397 75 E CB -1.413 28.360 29.700 0.122 0.000 1.307 75 E HN 0.763 nan 8.360 nan 0.000 0.346 76 H N 0.557 119.604 119.070 -0.038 0.000 3.352 76 H HA 0.272 4.828 4.556 0.000 0.000 0.258 76 H C 0.309 175.615 175.328 -0.036 0.000 1.429 76 H CA 0.814 56.842 56.048 -0.034 0.000 1.923 76 H CB 0.190 29.939 29.762 -0.022 0.000 1.517 76 H HN 0.295 nan 8.280 nan 0.000 0.639 77 S N -0.264 115.518 115.700 0.137 0.000 2.968 77 S HA -0.114 4.356 4.470 0.000 0.000 0.857 77 S C -0.695 173.923 174.600 0.029 0.000 0.949 77 S CA -0.107 58.124 58.200 0.052 0.000 1.383 77 S CB -0.649 62.562 63.200 0.018 0.000 0.988 77 S HN 0.377 nan 8.310 nan 0.000 0.236 78 V N 4.597 124.523 119.914 0.020 0.000 2.383 78 V HA 0.731 4.851 4.120 0.000 0.000 0.275 78 V C 0.752 176.846 176.094 0.000 0.000 1.036 78 V CA -0.216 62.090 62.300 0.010 0.000 0.889 78 V CB 0.687 32.516 31.823 0.010 0.000 0.985 78 V HN 0.812 nan 8.190 nan 0.000 0.459 79 I N 2.527 123.092 120.570 -0.008 0.000 3.445 79 I HA 0.787 4.957 4.170 0.000 0.000 0.303 79 I C -1.687 174.423 176.117 -0.012 0.000 1.129 79 I CA -1.320 59.973 61.300 -0.012 0.000 0.989 79 I CB 2.354 40.340 38.000 -0.024 0.000 1.314 79 I HN 0.396 nan 8.210 nan 0.000 0.488 80 L N 2.795 124.014 121.223 -0.007 0.000 2.372 80 L HA 0.569 4.909 4.340 0.000 0.000 0.274 80 L C -0.695 176.175 176.870 0.000 0.000 0.988 80 L CA -0.487 54.349 54.840 -0.007 0.000 0.833 80 L CB 1.427 43.486 42.059 0.000 0.000 1.236 80 L HN 0.617 nan 8.230 nan 0.000 0.410 81 I N 4.291 124.851 120.570 -0.016 0.000 2.577 81 I HA 0.402 4.572 4.170 0.000 0.000 0.300 81 I C 0.699 176.838 176.117 0.035 0.000 0.990 81 I CA -0.165 61.134 61.300 -0.002 0.000 1.283 81 I CB 1.241 39.181 38.000 -0.100 0.000 1.411 81 I HN 0.900 nan 8.210 nan 0.000 0.515 82 R N 4.372 124.941 120.500 0.114 0.000 2.556 82 R HA 0.328 4.668 4.340 0.000 0.000 0.276 82 R C 0.282 176.672 176.300 0.151 0.000 0.931 82 R CA 0.567 56.729 56.100 0.103 0.000 1.061 82 R CB 0.314 30.654 30.300 0.067 0.000 1.432 82 R HN 0.896 nan 8.270 nan 0.000 0.547 83 G N -0.183 108.804 108.800 0.313 0.000 2.757 83 G HA2 0.250 4.210 3.960 0.000 0.000 0.686 83 G HA3 0.250 4.210 3.960 0.000 0.000 0.686 83 G C 0.078 175.018 174.900 0.067 0.000 1.452 83 G CA -0.295 44.942 45.100 0.228 0.000 0.922 83 G HN 1.101 nan 8.290 nan 0.000 0.588 84 G N 0.349 109.126 108.800 -0.037 0.000 3.400 84 G HA2 0.487 4.447 3.960 0.000 0.000 0.679 84 G HA3 0.487 4.447 3.960 0.000 0.000 0.679 84 G C 0.030 174.992 174.900 0.103 0.000 1.239 84 G CA 0.518 45.596 45.100 -0.036 0.000 1.049 84 G HN 2.044 nan 8.290 nan 0.000 0.539 85 R N -0.129 120.375 120.500 0.008 0.000 2.650 85 R HA 0.812 5.152 4.340 0.000 0.000 0.232 85 R C -0.458 175.906 176.300 0.105 0.000 1.247 85 R CA -0.342 55.764 56.100 0.010 0.000 1.061 85 R CB 0.833 31.103 30.300 -0.051 0.000 1.279 85 R HN 0.786 nan 8.270 nan 0.000 0.549 86 V N 1.499 121.426 119.914 0.020 0.000 2.811 86 V HA 0.106 4.226 4.120 0.000 0.000 0.266 86 V C -1.006 175.098 176.094 0.016 0.000 0.872 86 V CA -0.896 61.400 62.300 -0.007 0.000 0.992 86 V CB 0.883 32.681 31.823 -0.041 0.000 1.016 86 V HN 0.819 nan 8.190 nan 0.000 0.496 87 K N 0.570 120.975 120.400 0.008 0.000 2.307 87 K HA 0.421 4.741 4.320 0.000 0.000 0.285 87 K C -0.098 176.516 176.600 0.024 0.000 1.073 87 K CA 0.341 56.634 56.287 0.011 0.000 0.996 87 K CB 0.764 33.264 32.500 0.001 0.000 0.994 87 K HN 0.429 nan 8.250 nan 0.000 0.452 88 D N 1.060 121.481 120.400 0.035 0.000 2.946 88 D HA -0.051 4.589 4.640 0.000 0.000 0.680 88 D C -0.994 175.340 176.300 0.057 0.000 0.332 88 D CA -0.054 53.974 54.000 0.048 0.000 1.142 88 D CB -0.188 40.652 40.800 0.066 0.000 1.287 88 D HN 0.363 nan 8.370 nan 0.000 0.305 89 L N 3.118 124.385 121.223 0.074 0.000 2.352 89 L HA 0.475 4.815 4.340 0.000 0.000 0.272 89 L C -2.309 174.591 176.870 0.050 0.000 1.109 89 L CA -1.224 53.659 54.840 0.072 0.000 0.952 89 L CB 0.020 42.147 42.059 0.114 0.000 1.314 89 L HN -0.053 nan 8.230 nan 0.000 0.427 90 P HA 0.177 nan 4.420 nan 0.000 0.265 90 P C 0.917 178.236 177.300 0.031 0.000 1.193 90 P CA 0.423 63.539 63.100 0.026 0.000 0.765 90 P CB 0.772 32.484 31.700 0.020 0.000 0.823 91 G N 1.350 110.165 108.800 0.026 0.000 2.136 91 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 91 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 91 G C -0.153 174.780 174.900 0.055 0.000 0.989 91 G CA -0.237 44.885 45.100 0.037 0.000 0.682 91 G HN 0.514 nan 8.290 nan 0.000 0.522 92 V N 0.873 120.814 119.914 0.045 0.000 2.311 92 V HA 0.496 4.616 4.120 0.000 0.000 0.275 92 V C 1.054 177.151 176.094 0.004 0.000 1.022 92 V CA -0.501 61.838 62.300 0.066 0.000 0.830 92 V CB 1.203 33.077 31.823 0.086 0.000 1.012 92 V HN 0.376 nan 8.190 nan 0.000 0.452 93 R N 3.280 123.757 120.500 -0.038 0.000 2.508 93 R HA 0.349 4.689 4.340 0.000 0.000 0.300 93 R C -0.981 174.898 176.300 -0.701 0.000 0.970 93 R CA 0.067 55.932 56.100 -0.392 0.000 1.102 93 R CB 0.674 30.631 30.300 -0.573 0.000 1.246 93 R HN 0.683 nan 8.270 nan 0.000 0.539 94 Y N -1.094 119.247 120.300 0.068 0.000 2.581 94 Y HA 0.402 4.952 4.550 0.000 0.000 0.337 94 Y C 0.085 176.060 175.900 0.124 0.000 1.108 94 Y CA -1.218 56.948 58.100 0.110 0.000 1.033 94 Y CB 1.367 39.858 38.460 0.051 0.000 1.318 94 Y HN -0.096 nan 8.280 nan 0.000 0.459 95 H N 0.256 119.429 119.070 0.173 0.000 2.567 95 H HA 0.449 5.005 4.556 0.000 0.000 0.345 95 H C -0.710 174.684 175.328 0.110 0.000 1.169 95 H CA -0.895 55.239 56.048 0.142 0.000 1.227 95 H CB 2.297 32.088 29.762 0.049 0.000 1.607 95 H HN 0.681 nan 8.280 nan 0.000 0.534 96 T N -0.504 114.171 114.554 0.202 0.000 2.832 96 T HA 0.192 4.542 4.350 0.000 0.000 0.313 96 T C 0.336 175.087 174.700 0.086 0.000 1.035 96 T CA -0.900 61.261 62.100 0.102 0.000 0.950 96 T CB -0.202 68.689 68.868 0.040 0.000 0.984 96 T HN 0.260 nan 8.240 nan 0.000 0.486 97 V N 4.952 124.901 119.914 0.059 0.000 2.756 97 V HA -0.063 4.057 4.120 0.000 0.000 0.274 97 V C 1.056 177.173 176.094 0.038 0.000 0.959 97 V CA 0.142 62.461 62.300 0.032 0.000 1.172 97 V CB -1.310 30.521 31.823 0.014 0.000 0.878 97 V HN 0.734 nan 8.190 nan 0.000 0.459 98 R N 4.340 124.875 120.500 0.057 0.000 2.458 98 R HA 0.318 4.658 4.340 0.000 0.000 0.303 98 R C 1.370 177.708 176.300 0.064 0.000 1.013 98 R CA 0.741 56.892 56.100 0.085 0.000 1.026 98 R CB -0.100 30.297 30.300 0.162 0.000 0.948 98 R HN 1.106 nan 8.270 nan 0.000 0.417 99 G N 0.597 109.430 108.800 0.055 0.000 2.211 99 G HA2 -0.210 3.750 3.960 0.000 0.000 0.201 99 G HA3 -0.210 3.750 3.960 0.000 0.000 0.201 99 G C 0.016 174.934 174.900 0.029 0.000 0.997 99 G CA -0.053 45.074 45.100 0.045 0.000 0.652 99 G HN 0.845 nan 8.290 nan 0.000 0.500 100 A N 0.213 123.047 122.820 0.023 0.000 2.325 100 A HA 0.956 5.277 4.320 0.000 0.000 0.333 100 A C 0.943 178.535 177.584 0.013 0.000 1.155 100 A CA 0.315 52.361 52.037 0.015 0.000 0.814 100 A CB 1.114 20.120 19.000 0.010 0.000 1.206 100 A HN 1.491 nan 8.150 nan 0.000 0.482 101 L N 0.300 121.530 121.223 0.011 0.000 7.010 101 L HA -0.280 4.060 4.340 0.000 0.000 0.053 101 L C 0.891 177.768 176.870 0.012 0.000 1.604 101 L CA 2.147 56.993 54.840 0.009 0.000 1.640 101 L CB -1.196 40.867 42.059 0.006 0.000 2.749 101 L HN 0.867 nan 8.230 nan 0.000 1.088 102 D N -0.704 119.702 120.400 0.011 0.000 2.371 102 D HA 0.034 4.674 4.640 0.000 0.000 0.234 102 D C 0.613 176.924 176.300 0.019 0.000 1.049 102 D CA 0.504 54.513 54.000 0.015 0.000 0.907 102 D CB -0.541 40.267 40.800 0.014 0.000 0.891 102 D HN 0.374 nan 8.370 nan 0.000 0.531 103 C N 1.454 120.765 119.300 0.019 0.000 2.394 103 C HA 0.365 4.825 4.460 0.000 0.000 0.362 103 C C 1.093 176.109 174.990 0.043 0.000 1.268 103 C CA -0.769 58.265 59.018 0.026 0.000 1.828 103 C CB -0.824 26.928 27.740 0.020 0.000 2.442 103 C HN 0.290 nan 8.230 nan 0.000 0.549 104 S N 4.295 120.030 115.700 0.059 0.000 2.560 104 S HA 0.346 4.816 4.470 0.000 0.000 0.276 104 S C 0.478 175.124 174.600 0.077 0.000 1.350 104 S CA 0.455 58.695 58.200 0.068 0.000 1.024 104 S CB 0.397 63.647 63.200 0.084 0.000 0.864 104 S HN 1.155 nan 8.310 nan 0.000 0.536 105 G N 2.049 110.891 108.800 0.070 0.000 2.332 105 G HA2 0.504 4.464 3.960 0.000 0.000 0.310 105 G HA3 0.504 4.464 3.960 0.000 0.000 0.310 105 G C -0.363 174.589 174.900 0.086 0.000 1.123 105 G CA -0.729 44.420 45.100 0.083 0.000 0.873 105 G HN 0.886 nan 8.290 nan 0.000 0.460 106 V N 1.554 121.536 119.914 0.114 0.000 2.790 106 V HA -0.073 4.047 4.120 0.000 0.000 0.304 106 V C 0.977 177.096 176.094 0.041 0.000 1.142 106 V CA 0.484 62.831 62.300 0.078 0.000 1.282 106 V CB 0.470 32.329 31.823 0.059 0.000 0.877 106 V HN 0.791 nan 8.190 nan 0.000 0.504 107 K N 3.890 124.302 120.400 0.020 0.000 2.227 107 K HA 0.249 4.569 4.320 0.000 0.000 0.280 107 K C 0.425 177.023 176.600 -0.002 0.000 1.041 107 K CA -0.276 56.017 56.287 0.011 0.000 0.905 107 K CB 0.480 32.984 32.500 0.007 0.000 1.068 107 K HN 0.813 nan 8.250 nan 0.000 0.470 108 D N 0.711 121.112 120.400 0.002 0.000 2.495 108 D HA -0.198 4.442 4.640 0.000 0.000 0.175 108 D C -0.316 175.980 176.300 -0.007 0.000 1.040 108 D CA 0.916 54.914 54.000 -0.003 0.000 1.049 108 D CB -0.373 40.422 40.800 -0.008 0.000 1.105 108 D HN 0.590 nan 8.370 nan 0.000 0.457 109 R N 1.198 121.689 120.500 -0.014 0.000 2.537 109 R HA -0.018 4.322 4.340 0.000 0.000 0.281 109 R C 1.261 177.563 176.300 0.003 0.000 0.988 109 R CA 0.921 57.007 56.100 -0.024 0.000 1.077 109 R CB 0.351 30.625 30.300 -0.043 0.000 0.932 109 R HN 0.315 nan 8.270 nan 0.000 0.409 110 K N 2.286 122.687 120.400 0.003 0.000 2.481 110 K HA 0.124 4.444 4.320 0.000 0.000 0.210 110 K C -0.015 176.598 176.600 0.021 0.000 1.161 110 K CA -0.013 56.282 56.287 0.014 0.000 1.023 110 K CB 1.068 33.573 32.500 0.008 0.000 0.971 110 K HN 0.493 nan 8.250 nan 0.000 0.577 111 Q N 0.612 120.424 119.800 0.021 0.000 2.333 111 Q HA 0.424 4.764 4.340 0.000 0.000 0.265 111 Q C -0.579 175.460 176.000 0.065 0.000 0.989 111 Q CA -0.305 55.518 55.803 0.032 0.000 0.842 111 Q CB 1.927 30.677 28.738 0.021 0.000 1.262 111 Q HN 0.301 nan 8.270 nan 0.000 0.451 112 A N 2.768 125.631 122.820 0.072 0.000 2.800 112 A HA -0.264 4.056 4.320 0.000 0.000 0.292 112 A C 0.895 178.575 177.584 0.161 0.000 1.474 112 A CA 1.099 53.198 52.037 0.103 0.000 0.744 112 A CB -1.305 17.772 19.000 0.129 0.000 1.044 112 A HN 0.966 nan 8.150 nan 0.000 0.489 113 R N 0.205 120.776 120.500 0.118 0.000 2.189 113 R HA -0.042 4.298 4.340 0.000 0.000 0.218 113 R C 2.440 178.808 176.300 0.113 0.000 1.074 113 R CA 1.170 57.353 56.100 0.138 0.000 0.991 113 R CB -0.287 30.063 30.300 0.084 0.000 0.883 113 R HN 0.751 nan 8.270 nan 0.000 0.457 114 S N 1.496 117.235 115.700 0.064 0.000 2.369 114 S HA -0.172 4.298 4.470 0.000 0.000 0.225 114 S C 0.486 175.081 174.600 -0.007 0.000 1.043 114 S CA 1.320 59.534 58.200 0.024 0.000 1.074 114 S CB -0.055 63.148 63.200 0.006 0.000 0.962 114 S HN 0.240 nan 8.310 nan 0.000 0.433 115 K N 0.267 120.640 120.400 -0.046 0.000 2.350 115 K HA 0.191 4.511 4.320 0.000 0.000 0.279 115 K C -0.486 176.030 176.600 -0.140 0.000 1.027 115 K CA 0.099 56.242 56.287 -0.241 0.000 0.969 115 K CB 0.112 32.357 32.500 -0.424 0.000 0.954 115 K HN 0.469 nan 8.250 nan 0.000 0.474 116 Y N -0.543 119.777 120.300 0.032 0.000 4.883 116 Y HA -0.182 4.368 4.550 0.000 0.000 0.252 116 Y C 0.812 176.733 175.900 0.036 0.000 0.990 116 Y CA 0.551 58.677 58.100 0.044 0.000 2.028 116 Y CB -2.372 36.115 38.460 0.045 0.000 1.513 116 Y HN 1.062 nan 8.280 nan 0.000 0.645 117 G N 0.771 109.637 108.800 0.110 0.000 2.121 117 G HA2 0.015 3.975 3.960 0.000 0.000 0.237 117 G HA3 0.015 3.975 3.960 0.000 0.000 0.237 117 G C -0.375 174.575 174.900 0.084 0.000 0.628 117 G CA 0.514 45.660 45.100 0.077 0.000 1.062 117 G HN 0.802 nan 8.290 nan 0.000 0.350 118 V N 2.440 122.401 119.914 0.079 0.000 2.638 118 V HA 0.444 4.564 4.120 0.000 0.000 0.306 118 V C 0.364 176.485 176.094 0.045 0.000 1.052 118 V CA -1.242 61.095 62.300 0.062 0.000 0.885 118 V CB 1.994 33.857 31.823 0.068 0.000 0.999 118 V HN 0.624 nan 8.190 nan 0.000 0.424 119 K N 2.216 122.636 120.400 0.034 0.000 2.102 119 K HA 0.471 4.791 4.320 0.000 0.000 0.244 119 K C 0.238 176.852 176.600 0.023 0.000 1.021 119 K CA -0.798 55.504 56.287 0.026 0.000 0.913 119 K CB 0.534 33.047 32.500 0.021 0.000 1.062 119 K HN 0.450 nan 8.250 nan 0.000 0.485 120 R N 2.547 123.058 120.500 0.019 0.000 2.458 120 R HA -0.010 4.330 4.340 0.000 0.000 0.303 120 R C -1.782 174.526 176.300 0.014 0.000 1.013 120 R CA -0.878 55.231 56.100 0.016 0.000 1.026 120 R CB -0.008 30.300 30.300 0.013 0.000 0.948 120 R HN 0.500 nan 8.270 nan 0.000 0.417 121 P HA -0.108 nan 4.420 nan 0.000 0.278 121 P C -0.835 176.470 177.300 0.009 0.000 1.366 121 P CA 0.403 63.510 63.100 0.011 0.000 0.750 121 P CB -0.060 31.646 31.700 0.011 0.000 1.271 122 K N -1.342 119.063 120.400 0.009 0.000 5.393 122 K HA -0.074 4.246 4.320 0.000 0.000 0.381 122 K C 0.591 177.195 176.600 0.007 0.000 1.015 122 K CA 0.118 56.410 56.287 0.007 0.000 1.190 122 K CB -1.877 30.627 32.500 0.007 0.000 1.752 122 K HN 0.350 nan 8.250 nan 0.000 0.409 123 A N 0.000 122.824 122.820 0.006 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.006 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486