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 2x9r_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.779 113.775 114.554 -0.001 0.000 2.640 6 T HA 0.132 4.482 4.350 -0.000 0.000 0.316 6 T C 1.223 175.923 174.700 -0.001 0.000 1.036 6 T CA -0.125 61.974 62.100 -0.001 0.000 1.009 6 T CB 0.645 69.512 68.868 -0.001 0.000 1.017 6 T HN 0.271 nan 8.240 nan 0.000 0.530 7 I N 1.137 121.707 120.570 -0.001 0.000 2.252 7 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 7 I C 2.543 178.660 176.117 -0.001 0.000 1.102 7 I CA 1.354 62.653 61.300 -0.001 0.000 1.385 7 I CB -0.990 37.010 38.000 -0.001 0.000 1.064 7 I HN 0.845 nan 8.210 nan 0.000 0.414 8 N N -0.107 118.592 118.700 -0.001 0.000 2.043 8 N HA -0.271 4.469 4.740 -0.000 0.000 0.193 8 N C 1.820 177.330 175.510 -0.001 0.000 1.037 8 N CA 1.503 54.553 53.050 -0.001 0.000 0.851 8 N CB -0.052 38.435 38.487 -0.000 0.000 1.027 8 N HN 0.509 nan 8.380 nan 0.000 0.422 9 Q N 0.271 120.070 119.800 -0.001 0.000 2.197 9 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 9 Q C 2.179 178.178 176.000 -0.001 0.000 0.984 9 Q CA 1.049 56.851 55.803 -0.001 0.000 0.869 9 Q CB -0.078 28.660 28.738 -0.001 0.000 0.906 9 Q HN 0.523 nan 8.270 nan 0.000 0.426 10 L N -0.307 120.916 121.223 -0.001 0.000 2.179 10 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 10 L C 2.152 179.022 176.870 -0.001 0.000 1.096 10 L CA 0.397 55.237 54.840 -0.001 0.000 0.779 10 L CB -0.124 41.935 42.059 -0.001 0.000 0.922 10 L HN 0.057 nan 8.230 nan 0.000 0.443 11 V N -0.166 119.748 119.914 -0.001 0.000 2.913 11 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 11 V C 2.273 178.366 176.094 -0.000 0.000 1.098 11 V CA 1.423 63.723 62.300 -0.001 0.000 1.121 11 V CB -0.641 31.181 31.823 -0.000 0.000 0.714 11 V HN 0.441 nan 8.190 nan 0.000 0.487 12 R N -0.336 120.164 120.500 -0.000 0.000 2.009 12 R HA 0.158 4.498 4.340 -0.000 0.000 0.206 12 R C 2.302 178.602 176.300 -0.000 0.000 1.356 12 R CA 0.157 56.256 56.100 -0.000 0.000 1.088 12 R CB -0.393 29.907 30.300 -0.000 0.000 0.959 12 R HN 0.141 nan 8.270 nan 0.000 0.469 13 K N 0.396 120.796 120.400 -0.000 0.000 2.009 13 K HA -0.005 4.315 4.320 -0.000 0.000 0.210 13 K C 0.757 177.357 176.600 -0.001 0.000 1.049 13 K CA 1.449 57.736 56.287 -0.000 0.000 0.929 13 K CB -0.615 31.884 32.500 -0.001 0.000 0.714 13 K HN 0.502 nan 8.250 nan 0.000 0.440 14 G N -0.142 108.658 108.800 -0.001 0.000 2.828 14 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.463 14 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.463 14 G C -1.135 173.765 174.900 -0.001 0.000 1.394 14 G CA -0.559 44.541 45.100 -0.001 0.000 0.862 14 G HN 0.098 nan 8.290 nan 0.000 0.540 15 R N 0.435 120.935 120.500 -0.001 0.000 2.428 15 R HA 0.433 4.773 4.340 -0.000 0.000 0.294 15 R C 0.332 176.631 176.300 -0.001 0.000 1.000 15 R CA -0.669 55.430 56.100 -0.001 0.000 0.960 15 R CB 1.418 31.718 30.300 -0.002 0.000 1.076 15 R HN 0.755 nan 8.270 nan 0.000 0.475 16 E N 2.450 122.649 120.200 -0.001 0.000 2.167 16 E HA 0.048 4.398 4.350 -0.000 0.000 0.284 16 E C -0.509 176.090 176.600 -0.002 0.000 1.016 16 E CA -0.547 55.852 56.400 -0.001 0.000 0.817 16 E CB 0.817 30.517 29.700 -0.001 0.000 1.080 16 E HN 0.027 nan 8.360 nan 0.000 0.397 17 K N 4.131 124.530 120.400 -0.002 0.000 2.368 17 K HA 0.010 4.330 4.320 -0.000 0.000 0.282 17 K C 1.224 177.822 176.600 -0.002 0.000 1.035 17 K CA 0.082 56.367 56.287 -0.002 0.000 0.973 17 K CB 0.996 33.495 32.500 -0.002 0.000 0.957 17 K HN 0.551 nan 8.250 nan 0.000 0.474 18 V N 2.871 122.783 119.914 -0.003 0.000 2.300 18 V HA -0.247 3.873 4.120 -0.000 0.000 0.234 18 V C 0.645 176.737 176.094 -0.003 0.000 0.981 18 V CA 1.650 63.947 62.300 -0.004 0.000 1.026 18 V CB -0.886 30.934 31.823 -0.005 0.000 0.678 18 V HN 1.131 nan 8.190 nan 0.000 0.503 19 R N 0.418 120.916 120.500 -0.004 0.000 1.741 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.395 19 R C -0.154 176.144 176.300 -0.004 0.000 1.102 19 R CA 0.662 56.760 56.100 -0.003 0.000 0.628 19 R CB -0.825 29.474 30.300 -0.001 0.000 2.310 19 R HN 1.040 nan 8.270 nan 0.000 0.486 20 K N 3.713 124.110 120.400 -0.006 0.000 2.126 20 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 20 K C -0.781 175.816 176.600 -0.006 0.000 1.007 20 K CA -0.556 55.727 56.287 -0.007 0.000 0.928 20 K CB 1.154 33.647 32.500 -0.011 0.000 1.013 20 K HN 0.328 nan 8.250 nan 0.000 0.473 21 K N 1.324 121.720 120.400 -0.006 0.000 2.274 21 K HA 0.086 4.406 4.320 -0.000 0.000 0.262 21 K C -0.590 176.005 176.600 -0.009 0.000 0.961 21 K CA -0.643 55.642 56.287 -0.003 0.000 0.833 21 K CB 1.815 34.315 32.500 0.000 0.000 1.102 21 K HN 0.662 nan 8.250 nan 0.000 0.436 22 S N 2.884 118.580 115.700 -0.007 0.000 2.780 22 S HA -0.075 4.395 4.470 -0.000 0.000 0.339 22 S C 1.125 175.713 174.600 -0.021 0.000 1.183 22 S CA 0.129 58.321 58.200 -0.015 0.000 1.358 22 S CB -0.189 63.007 63.200 -0.007 0.000 1.167 22 S HN 0.648 nan 8.310 nan 0.000 0.556 23 K N 3.472 123.851 120.400 -0.036 0.000 2.520 23 K HA -0.047 4.273 4.320 -0.000 0.000 0.198 23 K C -0.335 176.220 176.600 -0.075 0.000 1.045 23 K CA 0.808 57.066 56.287 -0.048 0.000 0.934 23 K CB 0.029 32.494 32.500 -0.057 0.000 0.766 23 K HN 0.523 nan 8.250 nan 0.000 0.483 24 V N 1.918 121.787 119.914 -0.075 0.000 2.735 24 V HA 0.112 4.232 4.120 -0.000 0.000 0.276 24 V C -2.639 173.446 176.094 -0.016 0.000 1.083 24 V CA -1.205 61.026 62.300 -0.115 0.000 0.923 24 V CB 1.966 33.613 31.823 -0.293 0.000 1.053 24 V HN 0.109 nan 8.190 nan 0.000 0.471 25 P HA 0.184 nan 4.420 nan 0.000 0.256 25 P C 0.584 177.926 177.300 0.069 0.000 1.688 25 P CA -0.080 63.047 63.100 0.044 0.000 1.162 25 P CB 0.951 32.671 31.700 0.032 0.000 1.870 26 A N 4.803 127.691 122.820 0.113 0.000 2.207 26 A HA 0.088 4.408 4.320 -0.000 0.000 0.205 26 A C 0.573 178.138 177.584 -0.032 0.000 1.310 26 A CA 0.014 52.145 52.037 0.156 0.000 0.926 26 A CB -0.961 18.090 19.000 0.085 0.000 0.778 26 A HN 0.456 nan 8.150 nan 0.000 0.497 27 L N -1.973 119.175 121.223 -0.124 0.000 1.435 27 L HA -0.264 4.076 4.340 -0.000 0.000 0.394 27 L C 1.025 177.865 176.870 -0.051 0.000 1.004 27 L CA 1.428 56.170 54.840 -0.164 0.000 1.225 27 L CB -2.226 39.671 42.059 -0.270 0.000 0.571 27 L HN 0.860 nan 8.230 nan 0.000 0.324 28 K N 1.621 122.013 120.400 -0.013 0.000 3.595 28 K HA -0.256 4.064 4.320 -0.000 0.000 0.284 28 K C 0.993 177.591 176.600 -0.003 0.000 1.150 28 K CA 2.355 58.645 56.287 0.006 0.000 1.056 28 K CB -1.192 31.314 32.500 0.010 0.000 1.354 28 K HN 2.498 nan 8.250 nan 0.000 0.448 29 G N -0.191 108.600 108.800 -0.015 0.000 2.182 29 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.248 29 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.248 29 G C 0.083 174.962 174.900 -0.036 0.000 1.042 29 G CA 0.986 46.072 45.100 -0.023 0.000 0.775 29 G HN 1.034 nan 8.290 nan 0.000 0.501 30 A N -0.323 122.476 122.820 -0.035 0.000 2.264 30 A HA 0.889 5.209 4.320 -0.000 0.000 0.304 30 A C -0.086 177.427 177.584 -0.119 0.000 1.100 30 A CA -0.594 51.417 52.037 -0.045 0.000 0.839 30 A CB 0.689 19.690 19.000 0.001 0.000 1.121 30 A HN 0.082 nan 8.150 nan 0.000 0.496 31 P HA -0.048 nan 4.420 nan 0.000 0.214 31 P C -0.262 176.552 177.300 -0.810 0.000 1.163 31 P CA 1.448 64.209 63.100 -0.565 0.000 0.889 31 P CB -0.020 31.343 31.700 -0.561 0.000 0.790 32 F N -3.318 116.650 119.950 0.029 0.000 2.764 32 F HA 0.696 5.223 4.527 -0.000 0.000 0.347 32 F C 0.192 176.014 175.800 0.036 0.000 1.151 32 F CA -1.080 56.944 58.000 0.039 0.000 1.021 32 F CB 0.962 39.982 39.000 0.033 0.000 1.438 32 F HN -0.522 nan 8.300 nan 0.000 0.516 33 R N 0.589 121.250 120.500 0.269 0.000 2.522 33 R HA 0.371 4.711 4.340 -0.000 0.000 0.273 33 R C -1.241 175.143 176.300 0.141 0.000 1.133 33 R CA -0.672 55.512 56.100 0.139 0.000 0.969 33 R CB 1.737 32.056 30.300 0.032 0.000 1.235 33 R HN 0.715 nan 8.270 nan 0.000 0.433 34 R N 1.726 122.306 120.500 0.133 0.000 2.641 34 R HA 0.645 4.985 4.340 -0.000 0.000 0.269 34 R C -0.596 175.730 176.300 0.042 0.000 1.074 34 R CA 0.445 56.623 56.100 0.131 0.000 1.133 34 R CB 0.799 31.119 30.300 0.034 0.000 1.029 34 R HN 0.767 nan 8.270 nan 0.000 0.488 35 G N 0.852 109.670 108.800 0.030 0.000 2.677 35 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 35 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 35 G C -1.856 173.023 174.900 -0.035 0.000 1.435 35 G CA -0.640 44.452 45.100 -0.014 0.000 0.826 35 G HN 0.490 nan 8.290 nan 0.000 0.491 36 V N -0.139 119.736 119.914 -0.065 0.000 2.495 36 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 36 V C 0.112 176.135 176.094 -0.118 0.000 1.031 36 V CA -0.805 61.433 62.300 -0.103 0.000 0.871 36 V CB 1.498 33.231 31.823 -0.150 0.000 0.988 36 V HN 0.962 nan 8.190 nan 0.000 0.432 37 C N 3.489 122.722 119.300 -0.110 0.000 2.629 37 C HA 0.328 4.788 4.460 -0.000 0.000 0.410 37 C C 2.016 176.926 174.990 -0.132 0.000 1.339 37 C CA 0.483 59.449 59.018 -0.087 0.000 1.810 37 C CB 0.058 27.780 27.740 -0.031 0.000 2.549 37 C HN 1.093 nan 8.230 nan 0.000 0.589 38 T N 0.870 115.373 114.554 -0.085 0.000 3.021 38 T HA 0.184 4.534 4.350 -0.000 0.000 0.245 38 T C 0.288 174.984 174.700 -0.007 0.000 1.028 38 T CA 0.564 62.627 62.100 -0.062 0.000 1.139 38 T CB 0.111 68.953 68.868 -0.044 0.000 0.884 38 T HN 0.476 nan 8.240 nan 0.000 0.457 39 V N 1.853 121.763 119.914 -0.007 0.000 2.932 39 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 39 V C -1.121 174.974 176.094 0.001 0.000 1.147 39 V CA -1.183 61.122 62.300 0.009 0.000 0.951 39 V CB 2.337 34.165 31.823 0.008 0.000 1.031 39 V HN 0.351 nan 8.190 nan 0.000 0.426 40 V N 1.526 121.450 119.914 0.018 0.000 2.407 40 V HA 0.840 4.960 4.120 -0.000 0.000 0.291 40 V C -0.333 175.775 176.094 0.023 0.000 1.018 40 V CA -0.557 61.752 62.300 0.015 0.000 0.842 40 V CB 1.463 33.335 31.823 0.082 0.000 0.996 40 V HN 0.963 nan 8.190 nan 0.000 0.426 41 R N 2.270 122.765 120.500 -0.009 0.000 2.799 41 R HA 0.585 4.925 4.340 -0.000 0.000 0.270 41 R C -1.087 175.208 176.300 -0.010 0.000 1.010 41 R CA -0.358 55.744 56.100 0.004 0.000 0.916 41 R CB 2.472 32.775 30.300 0.006 0.000 1.228 41 R HN 0.786 nan 8.270 nan 0.000 0.469 42 T N 1.979 116.539 114.554 0.011 0.000 2.753 42 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 42 T C -0.316 174.395 174.700 0.019 0.000 0.981 42 T CA -0.487 61.621 62.100 0.013 0.000 0.956 42 T CB -0.138 68.747 68.868 0.029 0.000 0.936 42 T HN 0.358 nan 8.240 nan 0.000 0.463 43 V N 3.462 123.390 119.914 0.023 0.000 2.630 43 V HA 0.878 4.998 4.120 -0.000 0.000 0.305 43 V C 0.462 176.580 176.094 0.040 0.000 1.046 43 V CA -0.822 61.496 62.300 0.031 0.000 0.934 43 V CB 1.260 33.104 31.823 0.034 0.000 1.003 43 V HN 0.917 nan 8.190 nan 0.000 0.451 44 T N 1.932 116.506 114.554 0.033 0.000 2.909 44 T HA 0.637 4.987 4.350 -0.000 0.000 0.289 44 T C -2.286 172.433 174.700 0.032 0.000 1.005 44 T CA -1.462 60.658 62.100 0.033 0.000 1.084 44 T CB 0.981 69.864 68.868 0.025 0.000 0.975 44 T HN 0.729 nan 8.240 nan 0.000 0.509 45 P HA 0.216 nan 4.420 nan 0.000 0.272 45 P C 0.768 178.077 177.300 0.015 0.000 1.240 45 P CA -0.767 62.347 63.100 0.023 0.000 0.791 45 P CB 0.596 32.310 31.700 0.023 0.000 0.978 46 K N 1.033 121.438 120.400 0.008 0.000 2.051 46 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 46 K C 1.500 178.103 176.600 0.006 0.000 0.966 46 K CA 1.003 57.292 56.287 0.005 0.000 1.004 46 K CB -0.233 32.266 32.500 -0.001 0.000 1.081 46 K HN 0.182 nan 8.250 nan 0.000 0.574 47 K N -0.039 120.362 120.400 0.003 0.000 2.312 47 K HA 0.099 4.419 4.320 -0.000 0.000 0.223 47 K C -1.385 175.218 176.600 0.005 0.000 1.043 47 K CA 0.613 56.902 56.287 0.004 0.000 0.981 47 K CB -1.077 31.424 32.500 0.002 0.000 1.142 47 K HN 0.357 nan 8.250 nan 0.000 0.463 48 P HA 0.036 nan 4.420 nan 0.000 0.269 48 P C -1.075 176.228 177.300 0.006 0.000 1.376 48 P CA 0.494 63.596 63.100 0.004 0.000 0.775 48 P CB -0.542 31.160 31.700 0.002 0.000 1.345 49 N N -0.884 117.821 118.700 0.007 0.000 2.229 49 N HA 0.405 5.145 4.740 -0.000 0.000 0.298 49 N C -1.358 174.161 175.510 0.015 0.000 1.114 49 N CA -0.588 52.468 53.050 0.011 0.000 0.776 49 N CB 1.819 40.311 38.487 0.009 0.000 1.501 49 N HN -0.179 nan 8.380 nan 0.000 0.474 50 S N 0.794 116.506 115.700 0.019 0.000 2.575 50 S HA 0.891 5.361 4.470 -0.000 0.000 0.278 50 S C -1.454 173.164 174.600 0.029 0.000 1.139 50 S CA -0.164 58.049 58.200 0.022 0.000 0.954 50 S CB 1.313 64.525 63.200 0.019 0.000 1.054 50 S HN 0.843 nan 8.310 nan 0.000 0.483 51 A N 3.327 126.167 122.820 0.034 0.000 2.429 51 A HA 0.510 4.830 4.320 -0.000 0.000 0.295 51 A C -2.329 175.283 177.584 0.046 0.000 1.032 51 A CA -0.722 51.340 52.037 0.042 0.000 0.572 51 A CB 0.132 19.164 19.000 0.053 0.000 1.487 51 A HN 0.816 nan 8.150 nan 0.000 0.632 52 L N 0.983 122.237 121.223 0.053 0.000 2.433 52 L HA 0.432 4.772 4.340 -0.000 0.000 0.256 52 L C -0.385 176.521 176.870 0.060 0.000 1.063 52 L CA -0.680 54.190 54.840 0.049 0.000 0.922 52 L CB 1.136 43.219 42.059 0.041 0.000 1.238 52 L HN 0.618 nan 8.230 nan 0.000 0.466 53 R N 1.695 122.243 120.500 0.081 0.000 2.401 53 R HA 0.161 4.501 4.340 -0.000 0.000 0.299 53 R C -0.273 176.020 176.300 -0.011 0.000 1.064 53 R CA -0.350 55.823 56.100 0.122 0.000 1.000 53 R CB 0.176 30.637 30.300 0.268 0.000 0.973 53 R HN 0.114 nan 8.270 nan 0.000 0.438 54 K N 2.792 123.082 120.400 -0.182 0.000 2.278 54 K HA 0.155 4.475 4.320 -0.000 0.000 0.289 54 K C -0.279 176.005 176.600 -0.526 0.000 1.080 54 K CA -0.190 55.892 56.287 -0.342 0.000 0.934 54 K CB 0.206 32.450 32.500 -0.427 0.000 1.093 54 K HN 0.455 nan 8.250 nan 0.000 0.459 55 V N -0.817 118.926 119.914 -0.284 0.000 3.181 55 V HA 0.987 5.107 4.120 -0.000 0.000 0.314 55 V C -0.462 175.538 176.094 -0.158 0.000 1.173 55 V CA -1.315 60.860 62.300 -0.207 0.000 1.052 55 V CB 1.939 33.738 31.823 -0.040 0.000 1.123 55 V HN 0.540 nan 8.190 nan 0.000 0.454 56 A N 0.645 123.405 122.820 -0.099 0.000 2.589 56 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 56 A C -0.986 176.576 177.584 -0.036 0.000 1.062 56 A CA -0.912 51.084 52.037 -0.068 0.000 0.686 56 A CB 1.618 20.566 19.000 -0.087 0.000 1.282 56 A HN 0.852 nan 8.150 nan 0.000 0.404 57 K N 0.907 121.291 120.400 -0.027 0.000 2.211 57 K HA 0.619 4.939 4.320 -0.000 0.000 0.275 57 K C -1.111 175.467 176.600 -0.036 0.000 1.024 57 K CA -0.495 55.778 56.287 -0.022 0.000 0.887 57 K CB 1.925 34.418 32.500 -0.012 0.000 1.084 57 K HN 0.388 nan 8.250 nan 0.000 0.463 58 V N 2.983 122.870 119.914 -0.045 0.000 2.540 58 V HA 0.298 4.418 4.120 -0.000 0.000 0.302 58 V C -0.357 175.708 176.094 -0.047 0.000 1.035 58 V CA -1.003 61.264 62.300 -0.054 0.000 0.873 58 V CB 1.570 33.357 31.823 -0.060 0.000 0.992 58 V HN 0.610 nan 8.190 nan 0.000 0.428 59 R N 4.827 125.297 120.500 -0.050 0.000 2.288 59 R HA 0.344 4.684 4.340 -0.000 0.000 0.330 59 R C -0.612 175.673 176.300 -0.024 0.000 1.069 59 R CA -0.116 55.964 56.100 -0.033 0.000 0.941 59 R CB -0.260 30.008 30.300 -0.055 0.000 0.998 59 R HN 0.519 nan 8.270 nan 0.000 0.452 60 L N 3.131 124.357 121.223 0.006 0.000 2.456 60 L HA 0.246 4.586 4.340 -0.000 0.000 0.257 60 L C 1.260 178.145 176.870 0.025 0.000 1.162 60 L CA 0.164 55.006 54.840 0.003 0.000 0.808 60 L CB 1.011 43.062 42.059 -0.012 0.000 1.136 60 L HN 0.820 nan 8.230 nan 0.000 0.466 61 T N -3.300 111.264 114.554 0.016 0.000 3.565 61 T HA 0.091 4.441 4.350 -0.000 0.000 0.248 61 T C 0.702 175.432 174.700 0.050 0.000 1.033 61 T CA 0.001 62.113 62.100 0.020 0.000 0.952 61 T CB -0.385 68.490 68.868 0.012 0.000 1.072 61 T HN 0.506 nan 8.240 nan 0.000 0.609 62 S N -0.496 115.264 115.700 0.100 0.000 2.993 62 S HA 0.532 5.002 4.470 -0.000 0.000 0.257 62 S C 1.583 176.316 174.600 0.222 0.000 0.997 62 S CA -0.341 57.971 58.200 0.186 0.000 1.191 62 S CB 0.625 63.971 63.200 0.243 0.000 1.143 62 S HN 0.836 nan 8.310 nan 0.000 0.655 63 G N 0.929 109.797 108.800 0.114 0.000 2.205 63 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 63 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 63 G C 0.162 175.051 174.900 -0.018 0.000 0.980 63 G CA 0.356 45.465 45.100 0.014 0.000 0.632 63 G HN 0.482 nan 8.290 nan 0.000 0.533 64 Y N -0.307 119.966 120.300 -0.046 0.000 2.296 64 Y HA 0.499 5.049 4.550 -0.000 0.000 0.396 64 Y C 1.807 177.669 175.900 -0.064 0.000 1.347 64 Y CA 0.644 58.710 58.100 -0.056 0.000 1.875 64 Y CB 0.233 38.643 38.460 -0.082 0.000 1.685 64 Y HN 0.190 nan 8.280 nan 0.000 0.642 65 E N -0.760 119.522 120.200 0.137 0.000 2.534 65 E HA 0.137 4.487 4.350 -0.000 0.000 0.179 65 E C -1.086 175.522 176.600 0.013 0.000 0.916 65 E CA 0.083 56.506 56.400 0.037 0.000 1.354 65 E CB 0.221 29.930 29.700 0.015 0.000 1.321 65 E HN 0.394 nan 8.360 nan 0.000 0.663 66 V N 1.654 121.579 119.914 0.018 0.000 3.005 66 V HA -0.060 4.060 4.120 -0.000 0.000 0.287 66 V C 0.564 176.639 176.094 -0.031 0.000 1.344 66 V CA 0.809 63.098 62.300 -0.019 0.000 1.410 66 V CB -0.137 31.585 31.823 -0.169 0.000 0.913 66 V HN 0.316 nan 8.190 nan 0.000 0.525 67 T N 1.880 116.456 114.554 0.037 0.000 2.856 67 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 67 T C -0.069 174.684 174.700 0.089 0.000 0.980 67 T CA -0.007 62.119 62.100 0.042 0.000 1.091 67 T CB 1.319 70.217 68.868 0.050 0.000 0.936 67 T HN 1.896 nan 8.240 nan 0.000 0.503 68 A N 2.309 125.159 122.820 0.050 0.000 2.435 68 A HA 0.738 5.058 4.320 -0.000 0.000 0.296 68 A C -1.506 176.091 177.584 0.022 0.000 1.147 68 A CA -1.083 51.001 52.037 0.079 0.000 0.775 68 A CB 1.191 20.232 19.000 0.068 0.000 1.340 68 A HN 0.904 nan 8.150 nan 0.000 0.427 69 Y N -0.155 120.030 120.300 -0.192 0.000 2.457 69 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 69 Y C -0.493 175.279 175.900 -0.213 0.000 1.119 69 Y CA -0.724 57.212 58.100 -0.272 0.000 1.143 69 Y CB 1.310 39.458 38.460 -0.521 0.000 1.230 69 Y HN 0.479 nan 8.280 nan 0.000 0.469 70 I N 8.034 128.070 120.570 -0.891 0.000 2.371 70 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 70 I C -2.286 173.472 176.117 -0.599 0.000 1.031 70 I CA -1.973 58.972 61.300 -0.591 0.000 1.180 70 I CB 1.099 38.723 38.000 -0.627 0.000 1.336 70 I HN 0.493 nan 8.210 nan 0.000 0.467 71 P HA 0.210 nan 4.420 nan 0.000 0.317 71 P C 0.619 177.899 177.300 -0.034 0.000 1.316 71 P CA 0.252 63.357 63.100 0.008 0.000 0.744 71 P CB 0.241 31.840 31.700 -0.167 0.000 1.521 72 G N -0.768 108.041 108.800 0.014 0.000 2.668 72 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.266 72 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.266 72 G C -0.964 174.049 174.900 0.188 0.000 1.328 72 G CA -0.251 45.009 45.100 0.265 0.000 0.911 72 G HN 0.568 nan 8.290 nan 0.000 0.567 73 E N 0.572 120.873 120.200 0.169 0.000 2.186 73 E HA 0.532 4.882 4.350 -0.000 0.000 0.255 73 E C 0.260 176.923 176.600 0.104 0.000 0.881 73 E CA -0.004 56.470 56.400 0.122 0.000 0.752 73 E CB 1.083 30.846 29.700 0.105 0.000 1.176 73 E HN 2.075 nan 8.360 nan 0.000 0.421 74 G N 3.397 112.270 108.800 0.122 0.000 2.907 74 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 74 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 74 G C -0.859 174.123 174.900 0.136 0.000 1.115 74 G CA -0.844 44.314 45.100 0.095 0.000 0.760 74 G HN 0.684 nan 8.290 nan 0.000 0.620 75 H N 0.241 119.301 119.070 -0.016 0.000 2.980 75 H HA 0.676 5.232 4.556 -0.000 0.000 0.367 75 H C -0.037 175.283 175.328 -0.012 0.000 1.206 75 H CA -0.810 55.226 56.048 -0.020 0.000 1.126 75 H CB 1.686 31.421 29.762 -0.046 0.000 1.838 75 H HN 0.677 nan 8.280 nan 0.000 0.552 76 N N 2.066 120.788 118.700 0.037 0.000 2.671 76 N HA 0.148 4.888 4.740 -0.000 0.000 0.303 76 N C -0.938 174.607 175.510 0.060 0.000 1.351 76 N CA -0.343 52.705 53.050 -0.003 0.000 0.991 76 N CB 0.027 38.522 38.487 0.014 0.000 1.307 76 N HN 0.451 nan 8.380 nan 0.000 0.512 77 L N 1.116 122.429 121.223 0.150 0.000 2.277 77 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 77 L C 0.697 177.643 176.870 0.127 0.000 1.028 77 L CA -0.538 54.408 54.840 0.176 0.000 0.835 77 L CB 1.233 43.434 42.059 0.237 0.000 1.215 77 L HN 0.068 nan 8.230 nan 0.000 0.425 78 Q N 1.454 121.302 119.800 0.079 0.000 2.335 78 Q HA 0.068 4.408 4.340 -0.000 0.000 0.180 78 Q C 0.622 176.673 176.000 0.085 0.000 1.101 78 Q CA -0.375 55.470 55.803 0.069 0.000 1.165 78 Q CB 0.919 29.695 28.738 0.064 0.000 1.220 78 Q HN 0.485 nan 8.270 nan 0.000 0.626 79 E N -0.309 119.953 120.200 0.103 0.000 2.437 79 E HA -0.058 4.292 4.350 -0.000 0.000 0.189 79 E C -0.205 176.525 176.600 0.216 0.000 1.054 79 E CA 0.254 56.732 56.400 0.129 0.000 0.874 79 E CB 0.307 30.087 29.700 0.133 0.000 1.011 79 E HN 0.478 nan 8.360 nan 0.000 0.474 80 H N -1.642 117.434 119.070 0.010 0.000 3.334 80 H HA 0.225 4.781 4.556 -0.000 0.000 0.256 80 H C -0.718 174.613 175.328 0.006 0.000 1.162 80 H CA -0.177 55.874 56.048 0.004 0.000 1.030 80 H CB 0.679 30.441 29.762 0.000 0.000 2.151 80 H HN -0.111 nan 8.280 nan 0.000 0.742 81 S N 0.832 116.572 115.700 0.067 0.000 2.549 81 S HA 0.185 4.655 4.470 -0.000 0.000 0.279 81 S C 0.639 175.252 174.600 0.022 0.000 1.321 81 S CA -0.457 57.774 58.200 0.051 0.000 1.054 81 S CB 1.204 64.439 63.200 0.059 0.000 0.899 81 S HN 0.094 nan 8.310 nan 0.000 0.497 82 V N 3.177 123.106 119.914 0.026 0.000 3.566 82 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 82 V C 0.560 176.712 176.094 0.097 0.000 1.105 82 V CA -0.090 62.212 62.300 0.004 0.000 1.142 82 V CB 0.659 32.448 31.823 -0.056 0.000 1.107 82 V HN 0.679 nan 8.190 nan 0.000 0.481 83 V N 1.196 121.217 119.914 0.179 0.000 3.216 83 V HA 0.322 4.442 4.120 -0.000 0.000 0.273 83 V C -1.363 174.921 176.094 0.317 0.000 1.664 83 V CA -0.507 61.930 62.300 0.228 0.000 1.021 83 V CB 2.203 34.076 31.823 0.084 0.000 1.250 83 V HN 0.698 nan 8.190 nan 0.000 0.463 84 L N 3.484 124.796 121.223 0.149 0.000 2.329 84 L HA 0.671 5.011 4.340 -0.000 0.000 0.279 84 L C -1.141 175.775 176.870 0.076 0.000 1.014 84 L CA -0.731 54.150 54.840 0.069 0.000 0.814 84 L CB 1.751 43.671 42.059 -0.231 0.000 1.257 84 L HN 0.558 nan 8.230 nan 0.000 0.424 85 I N 3.432 124.090 120.570 0.147 0.000 2.404 85 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 85 I C 0.653 176.979 176.117 0.349 0.000 0.992 85 I CA 0.136 61.550 61.300 0.190 0.000 1.149 85 I CB 1.681 39.741 38.000 0.099 0.000 1.315 85 I HN 0.571 nan 8.210 nan 0.000 0.446 86 R N 4.066 124.784 120.500 0.363 0.000 2.084 86 R HA 0.507 4.847 4.340 -0.000 0.000 0.209 86 R C 0.245 176.675 176.300 0.217 0.000 1.173 86 R CA 0.625 56.970 56.100 0.409 0.000 1.053 86 R CB 0.253 30.765 30.300 0.353 0.000 0.948 86 R HN 0.848 nan 8.270 nan 0.000 0.460 87 G N -1.332 107.602 108.800 0.223 0.000 2.484 87 G HA2 0.308 4.268 3.960 -0.000 0.000 0.685 87 G HA3 0.308 4.268 3.960 -0.000 0.000 0.685 87 G C -0.506 174.404 174.900 0.017 0.000 1.294 87 G CA -0.532 44.594 45.100 0.045 0.000 0.879 87 G HN 0.741 nan 8.290 nan 0.000 0.646 88 G N 0.135 108.882 108.800 -0.089 0.000 3.224 88 G HA2 0.459 4.419 3.960 -0.000 0.000 0.684 88 G HA3 0.459 4.419 3.960 -0.000 0.000 0.684 88 G C 0.275 175.204 174.900 0.047 0.000 1.180 88 G CA 0.528 45.602 45.100 -0.043 0.000 1.099 88 G HN 2.264 nan 8.290 nan 0.000 0.476 89 R N -0.157 120.303 120.500 -0.066 0.000 3.371 89 R HA 0.461 4.801 4.340 -0.000 0.000 0.268 89 R C 0.252 176.552 176.300 -0.001 0.000 1.028 89 R CA 0.640 56.703 56.100 -0.061 0.000 1.150 89 R CB 0.182 30.433 30.300 -0.082 0.000 1.064 89 R HN 0.915 nan 8.270 nan 0.000 0.503 90 V N -0.240 119.639 119.914 -0.058 0.000 2.939 90 V HA 0.097 4.217 4.120 -0.000 0.000 0.320 90 V C -0.811 175.232 176.094 -0.086 0.000 1.101 90 V CA -0.884 61.355 62.300 -0.101 0.000 1.345 90 V CB 0.636 32.310 31.823 -0.248 0.000 1.079 90 V HN 0.779 nan 8.190 nan 0.000 0.549 91 K N 2.326 122.691 120.400 -0.058 0.000 2.049 91 K HA -0.083 4.237 4.320 -0.000 0.000 0.246 91 K C 0.373 176.947 176.600 -0.045 0.000 1.240 91 K CA 1.668 57.928 56.287 -0.044 0.000 1.305 91 K CB -0.752 31.727 32.500 -0.036 0.000 0.861 91 K HN 0.725 nan 8.250 nan 0.000 0.407 92 D N 1.741 122.116 120.400 -0.042 0.000 2.425 92 D HA -0.012 4.628 4.640 -0.000 0.000 0.724 92 D C -0.886 175.401 176.300 -0.022 0.000 0.518 92 D CA -0.027 53.953 54.000 -0.034 0.000 1.232 92 D CB -0.297 40.473 40.800 -0.050 0.000 1.282 92 D HN 0.369 nan 8.370 nan 0.000 0.336 93 L N 2.005 123.212 121.223 -0.027 0.000 2.495 93 L HA 0.516 4.856 4.340 -0.000 0.000 0.248 93 L C -2.404 174.467 176.870 0.000 0.000 1.229 93 L CA -1.609 53.230 54.840 -0.003 0.000 0.942 93 L CB 1.337 43.403 42.059 0.011 0.000 1.242 93 L HN -0.166 nan 8.230 nan 0.000 0.484 94 P HA -0.010 nan 4.420 nan 0.000 0.257 94 P C 0.930 178.240 177.300 0.016 0.000 1.162 94 P CA 1.036 64.139 63.100 0.006 0.000 0.762 94 P CB 0.502 32.206 31.700 0.007 0.000 0.753 95 G N 1.238 110.050 108.800 0.020 0.000 2.135 95 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.183 95 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.183 95 G C -0.313 174.620 174.900 0.055 0.000 1.004 95 G CA -0.356 44.767 45.100 0.038 0.000 0.677 95 G HN 0.523 nan 8.290 nan 0.000 0.512 96 V N -0.434 119.503 119.914 0.038 0.000 2.638 96 V HA 0.741 4.861 4.120 -0.000 0.000 0.306 96 V C 0.425 176.520 176.094 0.001 0.000 1.052 96 V CA -0.904 61.429 62.300 0.054 0.000 0.885 96 V CB 1.827 33.668 31.823 0.030 0.000 0.999 96 V HN 0.302 nan 8.190 nan 0.000 0.424 97 R N 2.465 122.963 120.500 -0.002 0.000 2.582 97 R HA 0.396 4.736 4.340 -0.000 0.000 0.453 97 R C -1.449 174.427 176.300 -0.707 0.000 0.969 97 R CA -0.197 55.712 56.100 -0.318 0.000 1.113 97 R CB 0.808 30.852 30.300 -0.427 0.000 1.507 97 R HN 0.700 nan 8.270 nan 0.000 0.587 98 Y N -1.214 119.100 120.300 0.024 0.000 2.571 98 Y HA 0.415 4.965 4.550 -0.000 0.000 0.341 98 Y C -0.301 175.622 175.900 0.038 0.000 1.076 98 Y CA -1.141 56.995 58.100 0.061 0.000 1.029 98 Y CB 1.473 39.950 38.460 0.029 0.000 1.308 98 Y HN -0.032 nan 8.280 nan 0.000 0.461 99 H N 1.323 120.507 119.070 0.189 0.000 2.524 99 H HA 0.583 5.139 4.556 -0.000 0.000 0.353 99 H C -0.842 174.561 175.328 0.125 0.000 1.136 99 H CA -0.691 55.447 56.048 0.151 0.000 1.193 99 H CB 1.525 31.342 29.762 0.092 0.000 1.558 99 H HN 0.506 nan 8.280 nan 0.000 0.515 100 I N 3.492 124.151 120.570 0.149 0.000 2.308 100 I HA 0.050 4.220 4.170 -0.000 0.000 0.293 100 I C -0.079 176.066 176.117 0.047 0.000 1.078 100 I CA -0.594 60.750 61.300 0.073 0.000 1.292 100 I CB 0.580 38.576 38.000 -0.007 0.000 1.423 100 I HN 0.279 nan 8.210 nan 0.000 0.493 101 V N 7.518 127.451 119.914 0.032 0.000 2.479 101 V HA -0.073 4.047 4.120 -0.000 0.000 0.284 101 V C 1.089 177.136 176.094 -0.079 0.000 0.981 101 V CA 0.177 62.449 62.300 -0.046 0.000 1.139 101 V CB -0.773 30.945 31.823 -0.175 0.000 0.947 101 V HN 0.588 nan 8.190 nan 0.000 0.468 102 R N 3.825 124.289 120.500 -0.060 0.000 2.590 102 R HA 0.303 4.643 4.340 -0.000 0.000 0.274 102 R C 1.362 177.628 176.300 -0.056 0.000 1.061 102 R CA 0.818 56.890 56.100 -0.047 0.000 1.081 102 R CB 0.401 30.683 30.300 -0.030 0.000 0.984 102 R HN 1.129 nan 8.270 nan 0.000 0.448 103 G N 0.889 109.663 108.800 -0.044 0.000 2.136 103 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 103 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 103 G C -0.220 174.615 174.900 -0.107 0.000 0.989 103 G CA 0.263 45.331 45.100 -0.052 0.000 0.682 103 G HN 0.427 nan 8.290 nan 0.000 0.522 104 V N -0.593 119.223 119.914 -0.164 0.000 2.864 104 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 104 V C 1.134 177.110 176.094 -0.197 0.000 1.073 104 V CA -0.631 61.479 62.300 -0.316 0.000 0.956 104 V CB 1.265 32.729 31.823 -0.598 0.000 1.023 104 V HN 0.534 nan 8.190 nan 0.000 0.435 105 Y N 0.266 120.544 120.300 -0.036 0.000 2.845 105 Y HA -0.384 4.166 4.550 -0.000 0.000 0.468 105 Y C 1.369 177.261 175.900 -0.013 0.000 1.163 105 Y CA 1.131 59.217 58.100 -0.023 0.000 2.636 105 Y CB -0.805 37.639 38.460 -0.026 0.000 1.194 105 Y HN 0.611 nan 8.280 nan 0.000 0.626 106 D N 1.410 121.928 120.400 0.197 0.000 2.319 106 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 106 D C 0.040 176.384 176.300 0.074 0.000 1.094 106 D CA 0.908 54.970 54.000 0.102 0.000 0.856 106 D CB -0.211 40.638 40.800 0.082 0.000 0.915 106 D HN 0.471 nan 8.370 nan 0.000 0.517 107 A N 0.689 123.546 122.820 0.063 0.000 2.289 107 A HA 0.640 4.960 4.320 -0.000 0.000 0.298 107 A C 0.250 177.842 177.584 0.013 0.000 1.208 107 A CA -0.428 51.625 52.037 0.028 0.000 0.845 107 A CB 0.724 19.721 19.000 -0.005 0.000 1.125 107 A HN 0.130 nan 8.150 nan 0.000 0.517 108 A N 2.361 125.196 122.820 0.025 0.000 2.294 108 A HA 0.800 5.120 4.320 -0.000 0.000 0.330 108 A C 0.802 178.402 177.584 0.027 0.000 1.133 108 A CA -0.014 52.036 52.037 0.023 0.000 0.836 108 A CB 0.544 19.561 19.000 0.028 0.000 1.190 108 A HN 1.554 nan 8.150 nan 0.000 0.492 109 G N -0.915 107.901 108.800 0.028 0.000 2.631 109 G HA2 0.456 4.416 3.960 -0.000 0.000 0.271 109 G HA3 0.456 4.416 3.960 -0.000 0.000 0.271 109 G C -0.320 174.620 174.900 0.067 0.000 1.302 109 G CA -0.137 44.991 45.100 0.047 0.000 1.002 109 G HN 1.092 nan 8.290 nan 0.000 0.519 110 V N 0.523 120.495 119.914 0.097 0.000 2.364 110 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 110 V C 0.636 176.770 176.094 0.067 0.000 1.036 110 V CA -1.020 61.343 62.300 0.106 0.000 0.880 110 V CB 0.803 32.735 31.823 0.182 0.000 0.991 110 V HN 0.762 nan 8.190 nan 0.000 0.460 111 K N 3.042 123.471 120.400 0.049 0.000 2.276 111 K HA 0.036 4.356 4.320 -0.000 0.000 0.259 111 K C 0.127 176.742 176.600 0.026 0.000 1.001 111 K CA -0.014 56.291 56.287 0.031 0.000 0.927 111 K CB 0.219 32.732 32.500 0.022 0.000 0.969 111 K HN 0.813 nan 8.250 nan 0.000 0.490 112 D N 0.731 121.140 120.400 0.015 0.000 2.701 112 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 112 D C -0.768 175.533 176.300 0.002 0.000 1.155 112 D CA 1.042 55.047 54.000 0.008 0.000 0.649 112 D CB -0.704 40.101 40.800 0.009 0.000 1.050 112 D HN 0.448 nan 8.370 nan 0.000 0.425 113 R N 0.388 120.887 120.500 -0.001 0.000 2.388 113 R HA 0.360 4.700 4.340 -0.000 0.000 0.314 113 R C 0.835 177.117 176.300 -0.031 0.000 0.959 113 R CA -0.579 55.507 56.100 -0.024 0.000 0.851 113 R CB 0.881 31.169 30.300 -0.019 0.000 1.168 113 R HN -0.091 nan 8.270 nan 0.000 0.472 114 K N 2.146 122.522 120.400 -0.040 0.000 2.313 114 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 114 K C 0.627 177.197 176.600 -0.049 0.000 1.061 114 K CA -0.080 56.186 56.287 -0.035 0.000 0.980 114 K CB 0.220 32.704 32.500 -0.026 0.000 0.888 114 K HN 0.310 nan 8.250 nan 0.000 0.502 115 K N 1.735 122.092 120.400 -0.073 0.000 3.045 115 K HA 0.080 4.400 4.320 -0.000 0.000 0.355 115 K C 0.477 177.015 176.600 -0.104 0.000 1.033 115 K CA 0.356 56.590 56.287 -0.087 0.000 1.253 115 K CB -0.452 31.984 32.500 -0.107 0.000 1.198 115 K HN -0.099 nan 8.250 nan 0.000 0.487 116 S N 2.067 117.682 115.700 -0.142 0.000 2.887 116 S HA -0.027 4.443 4.470 -0.000 0.000 0.337 116 S C 1.079 175.601 174.600 -0.131 0.000 1.209 116 S CA 0.341 58.465 58.200 -0.128 0.000 1.186 116 S CB -0.125 62.980 63.200 -0.157 0.000 0.925 116 S HN 0.277 nan 8.310 nan 0.000 0.522 117 R N 1.565 122.042 120.500 -0.038 0.000 2.344 117 R HA 0.095 4.435 4.340 -0.000 0.000 0.209 117 R C 2.399 178.735 176.300 0.061 0.000 0.886 117 R CA 0.412 56.519 56.100 0.011 0.000 1.040 117 R CB -0.173 30.128 30.300 0.002 0.000 1.114 117 R HN 0.603 nan 8.270 nan 0.000 0.547 118 S N 1.540 117.270 115.700 0.050 0.000 2.353 118 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 118 S C 0.700 175.357 174.600 0.095 0.000 1.035 118 S CA 1.273 59.506 58.200 0.055 0.000 1.025 118 S CB 0.085 63.310 63.200 0.043 0.000 0.902 118 S HN 0.153 nan 8.310 nan 0.000 0.440 119 K N -0.508 119.990 120.400 0.163 0.000 2.126 119 K HA 0.277 4.597 4.320 -0.000 0.000 0.257 119 K C -0.163 176.701 176.600 0.441 0.000 1.007 119 K CA -0.146 56.297 56.287 0.259 0.000 0.928 119 K CB 0.102 32.825 32.500 0.371 0.000 1.013 119 K HN 0.337 nan 8.250 nan 0.000 0.473 120 Y N -0.957 119.356 120.300 0.022 0.000 4.916 120 Y HA -0.229 4.321 4.550 -0.000 0.000 0.247 120 Y C 0.795 176.701 175.900 0.009 0.000 0.962 120 Y CA 1.009 59.124 58.100 0.025 0.000 1.933 120 Y CB -2.483 35.994 38.460 0.029 0.000 1.451 120 Y HN 1.043 nan 8.280 nan 0.000 0.539 121 G N 1.457 110.334 108.800 0.129 0.000 2.528 121 G HA2 0.030 3.990 3.960 -0.000 0.000 0.231 121 G HA3 0.030 3.990 3.960 -0.000 0.000 0.231 121 G C -0.045 174.892 174.900 0.060 0.000 0.143 121 G CA 1.124 46.260 45.100 0.059 0.000 1.122 121 G HN 0.652 nan 8.290 nan 0.000 0.525 122 T N 3.638 118.220 114.554 0.046 0.000 2.932 122 T HA 0.430 4.780 4.350 -0.000 0.000 0.318 122 T C -0.270 174.440 174.700 0.017 0.000 1.265 122 T CA -1.096 61.024 62.100 0.033 0.000 1.036 122 T CB 1.680 70.571 68.868 0.038 0.000 1.209 122 T HN 0.510 nan 8.240 nan 0.000 0.484 123 K N 1.978 122.385 120.400 0.011 0.000 2.298 123 K HA 0.216 4.536 4.320 -0.000 0.000 0.280 123 K C 0.262 176.864 176.600 0.004 0.000 1.032 123 K CA -0.518 55.773 56.287 0.006 0.000 0.958 123 K CB 0.943 33.445 32.500 0.004 0.000 0.978 123 K HN 0.520 nan 8.250 nan 0.000 0.472 124 K N 5.234 125.635 120.400 0.001 0.000 2.245 124 K HA 0.047 4.367 4.320 -0.000 0.000 0.281 124 K C -1.783 174.817 176.600 -0.001 0.000 1.079 124 K CA -1.074 55.213 56.287 -0.001 0.000 1.000 124 K CB 0.046 32.545 32.500 -0.002 0.000 1.038 124 K HN 0.316 nan 8.250 nan 0.000 0.430 125 P HA -0.076 nan 4.420 nan 0.000 0.262 125 P C -0.925 176.373 177.300 -0.002 0.000 1.182 125 P CA -0.113 62.987 63.100 -0.001 0.000 0.761 125 P CB 0.687 32.386 31.700 -0.002 0.000 0.795 126 K N 3.541 123.941 120.400 -0.001 0.000 2.419 126 K HA -0.025 4.295 4.320 -0.000 0.000 0.282 126 K C 0.125 176.724 176.600 -0.002 0.000 1.056 126 K CA 0.493 56.779 56.287 -0.001 0.000 1.035 126 K CB -0.302 32.197 32.500 -0.001 0.000 0.921 126 K HN 0.346 nan 8.250 nan 0.000 0.472 127 E N 3.799 123.997 120.200 -0.003 0.000 1.896 127 E HA 0.017 4.367 4.350 -0.000 0.000 0.276 127 E C -0.369 176.230 176.600 -0.002 0.000 1.171 127 E CA -0.092 56.306 56.400 -0.003 0.000 1.118 127 E CB -0.082 29.616 29.700 -0.004 0.000 1.077 127 E HN 0.600 nan 8.360 nan 0.000 0.452 128 A N 2.982 125.801 122.820 -0.002 0.000 3.076 128 A HA 0.355 4.675 4.320 -0.000 0.000 0.269 128 A C 0.309 177.892 177.584 -0.002 0.000 1.916 128 A CA 0.603 52.639 52.037 -0.002 0.000 1.492 128 A CB -0.431 18.568 19.000 -0.001 0.000 1.000 128 A HN 0.564 nan 8.150 nan 0.000 0.615 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486