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 2vqe_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 -1.456 113.097 114.554 -0.001 0.000 2.734 6 T HA 0.169 4.519 4.350 0.000 0.000 0.314 6 T C 1.461 176.160 174.700 -0.001 0.000 1.057 6 T CA -0.549 61.551 62.100 -0.001 0.000 1.047 6 T CB 0.301 69.168 68.868 -0.001 0.000 0.991 6 T HN 0.267 nan 8.240 nan 0.000 0.540 7 I N 1.320 121.889 120.570 -0.001 0.000 2.315 7 I HA -0.073 4.097 4.170 0.000 0.000 0.248 7 I C 2.533 178.649 176.117 -0.001 0.000 1.117 7 I CA 1.278 62.578 61.300 -0.001 0.000 1.404 7 I CB -1.777 36.222 38.000 -0.001 0.000 1.071 7 I HN 0.761 nan 8.210 nan 0.000 0.419 8 N N 1.113 119.812 118.700 -0.001 0.000 2.104 8 N HA -0.227 4.513 4.740 0.000 0.000 0.190 8 N C 1.869 177.379 175.510 -0.001 0.000 1.024 8 N CA 1.535 54.584 53.050 -0.001 0.000 0.853 8 N CB 0.005 38.492 38.487 -0.001 0.000 1.008 8 N HN 0.374 nan 8.380 nan 0.000 0.424 9 Q N -0.235 119.564 119.800 -0.001 0.000 2.050 9 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 9 Q C 2.128 178.127 176.000 -0.001 0.000 0.980 9 Q CA 1.186 56.989 55.803 -0.001 0.000 0.840 9 Q CB -0.201 28.536 28.738 -0.001 0.000 0.898 9 Q HN 0.432 nan 8.270 nan 0.000 0.424 10 L N 0.159 121.381 121.223 -0.001 0.000 2.187 10 L HA -0.174 4.166 4.340 0.000 0.000 0.213 10 L C 2.267 179.137 176.870 -0.001 0.000 1.100 10 L CA 0.604 55.444 54.840 -0.001 0.000 0.765 10 L CB -0.321 41.738 42.059 -0.001 0.000 0.904 10 L HN 0.120 nan 8.230 nan 0.000 0.437 11 V N -0.411 119.502 119.914 -0.001 0.000 2.453 11 V HA -0.186 3.934 4.120 0.000 0.000 0.247 11 V C 2.531 178.625 176.094 -0.001 0.000 1.048 11 V CA 1.491 63.790 62.300 -0.001 0.000 1.049 11 V CB -0.458 31.365 31.823 -0.001 0.000 0.672 11 V HN 0.419 nan 8.190 nan 0.000 0.457 12 R N -0.028 120.471 120.500 -0.001 0.000 2.127 12 R HA 0.022 4.362 4.340 0.000 0.000 0.217 12 R C 1.948 178.248 176.300 -0.000 0.000 1.074 12 R CA 0.919 57.019 56.100 -0.000 0.000 0.991 12 R CB -0.010 30.290 30.300 -0.000 0.000 0.895 12 R HN 0.473 nan 8.270 nan 0.000 0.450 13 K N -0.906 119.494 120.400 -0.001 0.000 2.474 13 K HA 0.193 4.513 4.320 0.000 0.000 0.202 13 K C 0.624 177.224 176.600 -0.001 0.000 1.248 13 K CA 0.472 56.759 56.287 -0.000 0.000 0.946 13 K CB 1.275 33.774 32.500 -0.000 0.000 1.102 13 K HN 0.203 nan 8.250 nan 0.000 0.541 14 G N 2.490 111.290 108.800 -0.001 0.000 2.915 14 G HA2 -0.264 3.696 3.960 0.000 0.000 0.337 14 G HA3 -0.264 3.696 3.960 0.000 0.000 0.337 14 G C -0.736 174.163 174.900 -0.001 0.000 1.477 14 G CA -0.459 44.641 45.100 -0.001 0.000 0.916 14 G HN 0.114 nan 8.290 nan 0.000 0.550 15 R N 0.248 120.747 120.500 -0.002 0.000 2.637 15 R HA 0.581 4.921 4.340 0.000 0.000 0.269 15 R C 0.682 176.981 176.300 -0.002 0.000 1.089 15 R CA -0.069 56.030 56.100 -0.002 0.000 1.177 15 R CB 0.611 30.910 30.300 -0.002 0.000 1.091 15 R HN 0.742 nan 8.270 nan 0.000 0.540 16 E N 1.476 121.675 120.200 -0.002 0.000 2.165 16 E HA 0.178 4.528 4.350 0.000 0.000 0.266 16 E C -0.883 175.716 176.600 -0.002 0.000 0.889 16 E CA -0.599 55.800 56.400 -0.002 0.000 0.756 16 E CB 0.796 30.496 29.700 -0.001 0.000 1.131 16 E HN 0.286 nan 8.360 nan 0.000 0.411 17 K N 2.152 122.550 120.400 -0.002 0.000 2.382 17 K HA 0.099 4.419 4.320 0.000 0.000 0.275 17 K C 0.103 176.701 176.600 -0.003 0.000 1.009 17 K CA -0.328 55.958 56.287 -0.003 0.000 0.970 17 K CB 0.907 33.405 32.500 -0.003 0.000 0.934 17 K HN 0.410 nan 8.250 nan 0.000 0.479 18 V N 0.905 120.817 119.914 -0.004 0.000 2.470 18 V HA 0.260 4.380 4.120 0.000 0.000 0.276 18 V C -0.163 175.928 176.094 -0.005 0.000 1.040 18 V CA -0.662 61.635 62.300 -0.005 0.000 1.008 18 V CB 0.563 32.383 31.823 -0.006 0.000 0.990 18 V HN 0.548 nan 8.190 nan 0.000 0.477 19 R N 4.133 124.631 120.500 -0.004 0.000 2.202 19 R HA 0.460 4.800 4.340 0.000 0.000 0.334 19 R C -0.205 176.092 176.300 -0.005 0.000 1.036 19 R CA -0.420 55.677 56.100 -0.004 0.000 0.878 19 R CB 0.908 31.208 30.300 -0.001 0.000 1.067 19 R HN 0.890 nan 8.270 nan 0.000 0.457 20 K N 3.030 123.426 120.400 -0.008 0.000 2.276 20 K HA 0.183 4.503 4.320 0.000 0.000 0.285 20 K C -0.489 176.105 176.600 -0.010 0.000 1.062 20 K CA -0.511 55.770 56.287 -0.010 0.000 0.918 20 K CB 0.465 32.957 32.500 -0.014 0.000 1.055 20 K HN 0.367 nan 8.250 nan 0.000 0.477 21 K N 1.277 121.672 120.400 -0.009 0.000 2.143 21 K HA 0.310 4.630 4.320 0.000 0.000 0.272 21 K C -0.144 176.448 176.600 -0.013 0.000 1.001 21 K CA -0.706 55.578 56.287 -0.006 0.000 0.915 21 K CB 1.542 34.042 32.500 -0.000 0.000 1.047 21 K HN 0.499 nan 8.250 nan 0.000 0.458 22 S N 1.242 116.936 115.700 -0.011 0.000 2.584 22 S HA 0.038 4.508 4.470 0.000 0.000 0.270 22 S C 0.200 174.784 174.600 -0.027 0.000 1.346 22 S CA -0.208 57.979 58.200 -0.021 0.000 1.018 22 S CB 0.361 63.551 63.200 -0.017 0.000 0.899 22 S HN 0.722 nan 8.310 nan 0.000 0.542 23 K N 1.414 121.784 120.400 -0.051 0.000 2.469 23 K HA 0.311 4.631 4.320 0.000 0.000 0.204 23 K C -1.033 175.493 176.600 -0.124 0.000 1.047 23 K CA -0.038 56.203 56.287 -0.078 0.000 1.072 23 K CB 1.133 33.575 32.500 -0.096 0.000 0.863 23 K HN 0.330 nan 8.250 nan 0.000 0.530 24 V N 2.109 121.982 119.914 -0.069 0.000 2.546 24 V HA 0.157 4.277 4.120 0.000 0.000 0.260 24 V C -2.708 173.428 176.094 0.070 0.000 0.933 24 V CA -1.072 61.212 62.300 -0.027 0.000 0.994 24 V CB 1.091 32.881 31.823 -0.055 0.000 1.160 24 V HN -0.021 nan 8.190 nan 0.000 0.523 25 P HA 0.130 nan 4.420 nan 0.000 0.235 25 P C 0.857 177.993 177.300 -0.274 0.000 1.720 25 P CA 0.379 63.417 63.100 -0.103 0.000 1.003 25 P CB 0.082 31.710 31.700 -0.120 0.000 1.968 26 A N 1.432 124.203 122.820 -0.083 0.000 2.412 26 A HA 0.184 4.504 4.320 0.000 0.000 0.253 26 A C 0.737 178.247 177.584 -0.122 0.000 1.334 26 A CA -0.174 51.797 52.037 -0.111 0.000 0.929 26 A CB -1.166 17.855 19.000 0.036 0.000 0.983 26 A HN 0.348 nan 8.150 nan 0.000 0.508 27 L N -1.366 119.753 121.223 -0.174 0.000 5.895 27 L HA -0.346 3.994 4.340 0.000 0.000 0.253 27 L C 1.261 178.110 176.870 -0.035 0.000 1.232 27 L CA 1.828 56.617 54.840 -0.085 0.000 1.483 27 L CB -0.313 41.721 42.059 -0.042 0.000 2.199 27 L HN 0.716 nan 8.230 nan 0.000 0.895 28 K N 0.259 120.654 120.400 -0.007 0.000 2.951 28 K HA -0.317 4.003 4.320 0.000 0.000 0.236 28 K C 1.233 177.825 176.600 -0.014 0.000 0.844 28 K CA 1.404 57.691 56.287 -0.001 0.000 0.616 28 K CB -1.652 30.854 32.500 0.009 0.000 1.343 28 K HN 1.510 nan 8.250 nan 0.000 0.488 29 G N -0.878 107.908 108.800 -0.024 0.000 2.771 29 G HA2 -0.460 3.500 3.960 0.000 0.000 0.239 29 G HA3 -0.460 3.500 3.960 0.000 0.000 0.239 29 G C 0.475 175.344 174.900 -0.051 0.000 1.087 29 G CA 0.938 46.016 45.100 -0.036 0.000 0.712 29 G HN 1.434 nan 8.290 nan 0.000 0.541 30 A N 1.204 124.001 122.820 -0.038 0.000 2.412 30 A HA 0.186 4.506 4.320 0.000 0.000 0.275 30 A C 0.350 177.867 177.584 -0.112 0.000 1.184 30 A CA 1.381 53.393 52.037 -0.041 0.000 1.268 30 A CB 0.104 19.105 19.000 0.001 0.000 0.838 30 A HN 0.637 nan 8.150 nan 0.000 0.375 31 P HA 0.032 nan 4.420 nan 0.000 0.221 31 P C 0.044 176.854 177.300 -0.817 0.000 1.150 31 P CA 1.288 64.075 63.100 -0.521 0.000 0.800 31 P CB 0.017 31.393 31.700 -0.540 0.000 0.787 32 F N -1.895 118.064 119.950 0.014 0.000 2.645 32 F HA 0.638 5.165 4.527 0.000 0.000 0.310 32 F C 0.283 176.097 175.800 0.023 0.000 1.102 32 F CA -1.108 56.905 58.000 0.021 0.000 0.952 32 F CB 1.345 40.350 39.000 0.009 0.000 1.326 32 F HN -0.438 nan 8.300 nan 0.000 0.456 33 R N 0.745 121.389 120.500 0.240 0.000 2.673 33 R HA 0.529 4.869 4.340 0.000 0.000 0.281 33 R C -1.290 175.095 176.300 0.143 0.000 0.991 33 R CA -0.843 55.337 56.100 0.134 0.000 0.896 33 R CB 2.196 32.517 30.300 0.036 0.000 1.201 33 R HN 0.742 nan 8.270 nan 0.000 0.457 34 R N 1.182 121.765 120.500 0.140 0.000 2.486 34 R HA 0.764 5.104 4.340 0.000 0.000 0.286 34 R C -0.685 175.664 176.300 0.082 0.000 0.999 34 R CA -0.331 55.868 56.100 0.164 0.000 0.993 34 R CB 1.372 31.772 30.300 0.166 0.000 1.084 34 R HN 0.803 nan 8.270 nan 0.000 0.487 35 G N 0.959 109.805 108.800 0.076 0.000 2.645 35 G HA2 0.481 4.441 3.960 0.000 0.000 0.292 35 G HA3 0.481 4.441 3.960 0.000 0.000 0.292 35 G C -1.788 173.134 174.900 0.036 0.000 1.415 35 G CA -0.500 44.624 45.100 0.040 0.000 0.785 35 G HN 0.445 nan 8.290 nan 0.000 0.483 36 V N -0.431 119.500 119.914 0.029 0.000 2.604 36 V HA 0.367 4.487 4.120 0.000 0.000 0.305 36 V C -0.026 176.080 176.094 0.020 0.000 1.043 36 V CA -0.818 61.503 62.300 0.035 0.000 0.888 36 V CB 1.489 33.344 31.823 0.054 0.000 0.995 36 V HN 0.969 nan 8.190 nan 0.000 0.429 37 C N 3.646 122.951 119.300 0.008 0.000 2.629 37 C HA 0.321 4.781 4.460 0.000 0.000 0.410 37 C C 1.911 176.857 174.990 -0.074 0.000 1.339 37 C CA -0.097 58.906 59.018 -0.025 0.000 1.810 37 C CB -0.425 27.300 27.740 -0.024 0.000 2.549 37 C HN 1.042 nan 8.230 nan 0.000 0.589 38 T N 2.397 116.914 114.554 -0.062 0.000 2.764 38 T HA 0.030 4.380 4.350 0.000 0.000 0.243 38 T C 0.899 175.539 174.700 -0.099 0.000 1.065 38 T CA 0.783 62.832 62.100 -0.084 0.000 1.219 38 T CB -0.028 68.817 68.868 -0.039 0.000 0.918 38 T HN 0.546 nan 8.240 nan 0.000 0.409 39 V N 0.979 120.859 119.914 -0.057 0.000 3.109 39 V HA 0.535 4.655 4.120 0.000 0.000 0.317 39 V C -0.080 175.992 176.094 -0.038 0.000 1.074 39 V CA -0.675 61.597 62.300 -0.046 0.000 1.033 39 V CB 1.813 33.620 31.823 -0.026 0.000 1.111 39 V HN 0.202 nan 8.190 nan 0.000 0.458 40 V N 1.900 121.799 119.914 -0.024 0.000 2.786 40 V HA 0.266 4.386 4.120 0.000 0.000 0.326 40 V C 0.515 176.612 176.094 0.005 0.000 1.185 40 V CA -0.443 61.852 62.300 -0.008 0.000 1.355 40 V CB -0.041 31.798 31.823 0.027 0.000 1.275 40 V HN 0.833 nan 8.190 nan 0.000 0.611 41 R N 0.326 120.820 120.500 -0.010 0.000 3.066 41 R HA 0.617 4.957 4.340 0.000 0.000 0.220 41 R C -0.042 176.255 176.300 -0.005 0.000 1.122 41 R CA -0.088 56.011 56.100 -0.003 0.000 1.083 41 R CB 0.204 30.503 30.300 -0.003 0.000 0.947 41 R HN 0.365 nan 8.270 nan 0.000 0.495 42 T N 0.098 114.653 114.554 0.000 0.000 2.923 42 T HA 0.456 4.806 4.350 0.000 0.000 0.311 42 T C -1.182 173.526 174.700 0.012 0.000 1.183 42 T CA -0.649 61.453 62.100 0.003 0.000 1.020 42 T CB 2.129 71.005 68.868 0.013 0.000 1.165 42 T HN 0.236 nan 8.240 nan 0.000 0.482 43 V N 1.592 121.520 119.914 0.022 0.000 3.102 43 V HA 0.759 4.879 4.120 0.000 0.000 0.312 43 V C 0.154 176.271 176.094 0.038 0.000 1.135 43 V CA -1.131 61.188 62.300 0.032 0.000 1.022 43 V CB 2.252 34.099 31.823 0.040 0.000 1.056 43 V HN 1.044 nan 8.190 nan 0.000 0.436 44 T N 1.315 115.889 114.554 0.033 0.000 2.767 44 T HA 0.560 4.910 4.350 0.000 0.000 0.288 44 T C -2.029 172.691 174.700 0.033 0.000 0.963 44 T CA -1.506 60.613 62.100 0.031 0.000 1.019 44 T CB 1.422 70.303 68.868 0.023 0.000 0.923 44 T HN 0.570 nan 8.240 nan 0.000 0.468 45 P HA 0.224 nan 4.420 nan 0.000 0.273 45 P C -0.480 176.832 177.300 0.021 0.000 1.250 45 P CA -0.629 62.489 63.100 0.030 0.000 0.793 45 P CB 0.697 32.415 31.700 0.030 0.000 1.011 46 K N 0.107 120.516 120.400 0.015 0.000 2.118 46 K HA 0.203 4.523 4.320 0.000 0.000 0.264 46 K C 1.037 177.642 176.600 0.009 0.000 1.000 46 K CA -0.838 55.456 56.287 0.011 0.000 0.929 46 K CB 0.808 33.313 32.500 0.009 0.000 1.021 46 K HN 0.066 nan 8.250 nan 0.000 0.463 47 K N 1.578 121.983 120.400 0.008 0.000 2.405 47 K HA -0.272 4.048 4.320 0.000 0.000 0.220 47 K C -1.188 175.416 176.600 0.006 0.000 0.714 47 K CA 2.925 59.215 56.287 0.007 0.000 1.146 47 K CB -2.212 30.291 32.500 0.005 0.000 0.945 47 K HN 0.805 nan 8.250 nan 0.000 0.655 48 P HA -0.096 nan 4.420 nan 0.000 0.216 48 P C -0.350 176.954 177.300 0.007 0.000 1.150 48 P CA 1.584 64.687 63.100 0.004 0.000 0.843 48 P CB -0.056 31.645 31.700 0.002 0.000 0.787 49 N N -1.558 117.147 118.700 0.008 0.000 2.518 49 N HA 0.461 5.201 4.740 0.000 0.000 0.284 49 N C -0.757 174.762 175.510 0.015 0.000 1.230 49 N CA -0.634 52.423 53.050 0.012 0.000 0.941 49 N CB 1.235 39.730 38.487 0.013 0.000 1.219 49 N HN -0.217 nan 8.380 nan 0.000 0.560 50 S N -0.216 115.495 115.700 0.018 0.000 2.562 50 S HA 0.744 5.214 4.470 0.000 0.000 0.274 50 S C -1.776 172.839 174.600 0.025 0.000 1.160 50 S CA -0.288 57.924 58.200 0.020 0.000 0.933 50 S CB 0.960 64.169 63.200 0.016 0.000 1.100 50 S HN 0.849 nan 8.310 nan 0.000 0.468 51 A N 3.272 126.110 122.820 0.029 0.000 2.402 51 A HA 0.508 4.828 4.320 0.000 0.000 0.295 51 A C -2.323 175.284 177.584 0.038 0.000 1.001 51 A CA -0.782 51.276 52.037 0.034 0.000 0.592 51 A CB 0.228 19.254 19.000 0.044 0.000 1.404 51 A HN 0.848 nan 8.150 nan 0.000 0.493 52 L N 1.216 122.462 121.223 0.038 0.000 2.335 52 L HA 0.466 4.806 4.340 0.000 0.000 0.268 52 L C 0.268 177.163 176.870 0.042 0.000 1.037 52 L CA -0.257 54.604 54.840 0.035 0.000 0.895 52 L CB 0.847 42.921 42.059 0.025 0.000 1.266 52 L HN 0.621 nan 8.230 nan 0.000 0.439 53 R N 1.762 122.297 120.500 0.058 0.000 2.308 53 R HA 0.279 4.619 4.340 0.000 0.000 0.305 53 R C -0.390 175.891 176.300 -0.032 0.000 1.053 53 R CA -0.817 55.325 56.100 0.069 0.000 0.957 53 R CB 0.947 31.370 30.300 0.205 0.000 1.022 53 R HN 0.170 nan 8.270 nan 0.000 0.461 54 K N 2.369 122.665 120.400 -0.173 0.000 2.315 54 K HA 0.158 4.478 4.320 0.000 0.000 0.291 54 K C -0.370 175.981 176.600 -0.415 0.000 1.074 54 K CA -0.026 56.100 56.287 -0.269 0.000 0.936 54 K CB 0.604 32.920 32.500 -0.308 0.000 1.049 54 K HN 0.239 nan 8.250 nan 0.000 0.471 55 V N 0.660 120.444 119.914 -0.216 0.000 3.369 55 V HA 0.886 5.006 4.120 0.000 0.000 0.301 55 V C -0.476 175.532 176.094 -0.143 0.000 1.184 55 V CA -1.136 61.069 62.300 -0.158 0.000 1.013 55 V CB 1.813 33.615 31.823 -0.035 0.000 1.230 55 V HN 0.681 nan 8.190 nan 0.000 0.464 56 A N 0.670 123.443 122.820 -0.079 0.000 2.521 56 A HA 0.506 4.826 4.320 0.000 0.000 0.298 56 A C -0.976 176.594 177.584 -0.022 0.000 1.044 56 A CA -0.755 51.245 52.037 -0.061 0.000 0.911 56 A CB 0.993 19.940 19.000 -0.089 0.000 1.376 56 A HN 0.478 nan 8.150 nan 0.000 0.392 57 K N 1.475 121.866 120.400 -0.016 0.000 2.379 57 K HA 0.461 4.781 4.320 0.000 0.000 0.284 57 K C -0.421 176.174 176.600 -0.009 0.000 1.044 57 K CA 0.045 56.330 56.287 -0.003 0.000 0.974 57 K CB 1.298 33.795 32.500 -0.004 0.000 0.962 57 K HN 0.485 nan 8.250 nan 0.000 0.474 58 V N 3.615 123.527 119.914 -0.004 0.000 2.656 58 V HA 0.357 4.477 4.120 0.000 0.000 0.307 58 V C 0.075 176.170 176.094 0.002 0.000 1.051 58 V CA -0.957 61.340 62.300 -0.005 0.000 0.893 58 V CB 2.098 33.914 31.823 -0.011 0.000 0.999 58 V HN 0.614 nan 8.190 nan 0.000 0.426 59 R N 3.998 124.505 120.500 0.011 0.000 2.204 59 R HA 0.494 4.834 4.340 0.000 0.000 0.341 59 R C -1.071 175.245 176.300 0.027 0.000 1.035 59 R CA -0.638 55.475 56.100 0.023 0.000 0.887 59 R CB 0.549 30.863 30.300 0.022 0.000 1.114 59 R HN 0.455 nan 8.270 nan 0.000 0.473 60 L N 2.567 123.812 121.223 0.038 0.000 2.421 60 L HA 0.166 4.506 4.340 0.000 0.000 0.263 60 L C 2.062 178.962 176.870 0.050 0.000 1.122 60 L CA 0.297 55.158 54.840 0.035 0.000 0.804 60 L CB 1.157 43.224 42.059 0.013 0.000 1.150 60 L HN 0.711 nan 8.230 nan 0.000 0.457 61 T N -2.989 111.591 114.554 0.042 0.000 2.915 61 T HA -0.162 4.188 4.350 0.000 0.000 0.269 61 T C 1.843 176.579 174.700 0.059 0.000 1.071 61 T CA 1.327 63.452 62.100 0.041 0.000 1.132 61 T CB -0.147 68.743 68.868 0.037 0.000 0.878 61 T HN 0.528 nan 8.240 nan 0.000 0.479 62 S N 1.076 116.817 115.700 0.068 0.000 2.488 62 S HA 0.125 4.595 4.470 0.000 0.000 0.246 62 S C 1.721 176.440 174.600 0.197 0.000 0.992 62 S CA 1.274 59.534 58.200 0.100 0.000 0.963 62 S CB -1.377 61.841 63.200 0.030 0.000 0.754 62 S HN 1.490 nan 8.310 nan 0.000 0.519 63 G N -0.403 108.487 108.800 0.150 0.000 2.171 63 G HA2 -0.232 3.728 3.960 0.000 0.000 0.238 63 G HA3 -0.232 3.728 3.960 0.000 0.000 0.238 63 G C -0.281 174.684 174.900 0.109 0.000 1.039 63 G CA 0.332 45.495 45.100 0.105 0.000 0.759 63 G HN 0.547 nan 8.290 nan 0.000 0.501 64 Y N -0.768 119.516 120.300 -0.025 0.000 2.576 64 Y HA 0.683 5.233 4.550 0.000 0.000 0.346 64 Y C 0.159 176.033 175.900 -0.044 0.000 1.018 64 Y CA -1.098 56.981 58.100 -0.035 0.000 1.050 64 Y CB 2.089 40.515 38.460 -0.057 0.000 1.280 64 Y HN 0.182 nan 8.280 nan 0.000 0.474 65 E N 2.183 122.457 120.200 0.123 0.000 2.244 65 E HA 0.669 5.019 4.350 0.000 0.000 0.260 65 E C -1.942 174.703 176.600 0.074 0.000 0.884 65 E CA -0.650 55.786 56.400 0.061 0.000 0.777 65 E CB 1.304 31.017 29.700 0.021 0.000 1.197 65 E HN 0.476 nan 8.360 nan 0.000 0.416 66 V N 0.338 120.274 119.914 0.037 0.000 3.178 66 V HA 0.640 4.760 4.120 0.000 0.000 0.302 66 V C -0.176 175.945 176.094 0.044 0.000 1.262 66 V CA -0.954 61.377 62.300 0.051 0.000 1.030 66 V CB 1.367 33.206 31.823 0.027 0.000 1.074 66 V HN 0.660 nan 8.190 nan 0.000 0.438 67 T N 0.105 114.714 114.554 0.092 0.000 2.869 67 T HA 0.824 5.174 4.350 0.000 0.000 0.295 67 T C 0.007 174.792 174.700 0.141 0.000 0.987 67 T CA 0.201 62.353 62.100 0.086 0.000 1.109 67 T CB 1.223 70.141 68.868 0.083 0.000 0.932 67 T HN 2.027 nan 8.240 nan 0.000 0.518 68 A N 2.648 125.525 122.820 0.096 0.000 2.381 68 A HA 0.561 4.881 4.320 0.000 0.000 0.299 68 A C -0.874 176.741 177.584 0.053 0.000 1.049 68 A CA -0.976 51.142 52.037 0.135 0.000 0.715 68 A CB 0.837 19.908 19.000 0.118 0.000 1.222 68 A HN 0.883 nan 8.150 nan 0.000 0.428 69 Y N 2.422 122.657 120.300 -0.109 0.000 2.597 69 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 69 Y C 0.135 175.899 175.900 -0.228 0.000 1.216 69 Y CA 0.371 58.328 58.100 -0.238 0.000 1.463 69 Y CB 0.371 38.541 38.460 -0.484 0.000 1.303 69 Y HN 0.519 nan 8.280 nan 0.000 0.576 70 I N 9.279 129.344 120.570 -0.841 0.000 2.377 70 I HA 0.234 4.404 4.170 0.000 0.000 0.282 70 I C -2.118 173.666 176.117 -0.554 0.000 1.091 70 I CA -2.044 58.921 61.300 -0.558 0.000 1.207 70 I CB 0.347 37.958 38.000 -0.648 0.000 1.429 70 I HN 0.461 nan 8.210 nan 0.000 0.491 71 P HA 0.248 nan 4.420 nan 0.000 0.272 71 P C 0.336 177.799 177.300 0.273 0.000 1.254 71 P CA 0.551 63.870 63.100 0.365 0.000 0.795 71 P CB 0.923 32.958 31.700 0.558 0.000 1.022 72 G N 0.293 109.278 108.800 0.309 0.000 2.707 72 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 72 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 72 G C 0.580 175.474 174.900 -0.010 0.000 1.315 72 G CA -0.267 44.849 45.100 0.028 0.000 0.832 72 G HN 0.440 nan 8.290 nan 0.000 0.573 73 E N 0.112 120.265 120.200 -0.077 0.000 2.007 73 E HA 0.101 4.451 4.350 0.000 0.000 0.194 73 E C 1.522 178.129 176.600 0.011 0.000 0.999 73 E CA 1.904 58.281 56.400 -0.038 0.000 0.811 73 E CB -0.269 29.393 29.700 -0.062 0.000 0.762 73 E HN 1.335 nan 8.360 nan 0.000 0.450 74 G N 0.504 109.317 108.800 0.022 0.000 2.719 74 G HA2 0.439 4.399 3.960 0.000 0.000 0.298 74 G HA3 0.439 4.399 3.960 0.000 0.000 0.298 74 G C -0.641 174.303 174.900 0.074 0.000 1.411 74 G CA -0.591 44.532 45.100 0.038 0.000 0.991 74 G HN 0.170 nan 8.290 nan 0.000 0.509 75 H N -0.072 118.983 119.070 -0.025 0.000 3.424 75 H HA 0.600 5.156 4.556 0.000 0.000 0.249 75 H C -0.690 174.630 175.328 -0.013 0.000 1.664 75 H CA -0.612 55.426 56.048 -0.017 0.000 1.629 75 H CB 1.656 31.401 29.762 -0.029 0.000 1.444 75 H HN 0.532 nan 8.280 nan 0.000 0.927 76 N N 0.275 119.003 118.700 0.045 0.000 2.658 76 N HA 0.132 4.872 4.740 0.000 0.000 0.238 76 N C -1.543 174.032 175.510 0.108 0.000 1.495 76 N CA -0.228 52.809 53.050 -0.021 0.000 0.883 76 N CB -0.394 38.091 38.487 -0.003 0.000 1.463 76 N HN 0.433 nan 8.380 nan 0.000 0.531 77 L N 1.200 122.591 121.223 0.280 0.000 2.277 77 L HA 0.398 4.738 4.340 0.000 0.000 0.284 77 L C 0.620 177.556 176.870 0.110 0.000 1.028 77 L CA -0.462 54.492 54.840 0.189 0.000 0.835 77 L CB 1.427 43.587 42.059 0.168 0.000 1.215 77 L HN 0.111 nan 8.230 nan 0.000 0.425 78 Q N 1.270 121.103 119.800 0.054 0.000 2.315 78 Q HA 0.112 4.452 4.340 0.000 0.000 0.166 78 Q C 0.596 176.576 176.000 -0.033 0.000 1.056 78 Q CA -0.486 55.327 55.803 0.017 0.000 1.061 78 Q CB 0.857 29.610 28.738 0.025 0.000 1.981 78 Q HN 0.503 nan 8.270 nan 0.000 0.530 79 E N -0.317 119.823 120.200 -0.100 0.000 2.494 79 E HA -0.091 4.259 4.350 0.000 0.000 0.193 79 E C -0.216 176.032 176.600 -0.586 0.000 1.074 79 E CA 0.230 56.454 56.400 -0.294 0.000 0.867 79 E CB 0.319 29.815 29.700 -0.340 0.000 0.924 79 E HN 0.441 nan 8.360 nan 0.000 0.502 80 H N -1.041 118.036 119.070 0.012 0.000 3.043 80 H HA 0.186 4.742 4.556 0.000 0.000 0.244 80 H C -0.584 174.748 175.328 0.007 0.000 1.199 80 H CA -0.259 55.793 56.048 0.005 0.000 0.956 80 H CB 0.486 30.248 29.762 0.000 0.000 2.305 80 H HN -0.083 nan 8.280 nan 0.000 0.665 81 S N 1.388 117.135 115.700 0.078 0.000 2.549 81 S HA 0.184 4.654 4.470 0.000 0.000 0.279 81 S C 0.841 175.479 174.600 0.063 0.000 1.321 81 S CA -0.444 57.798 58.200 0.070 0.000 1.054 81 S CB 1.847 65.085 63.200 0.064 0.000 0.899 81 S HN 0.046 nan 8.310 nan 0.000 0.497 82 V N 4.473 124.421 119.914 0.057 0.000 2.427 82 V HA 0.295 4.415 4.120 0.000 0.000 0.268 82 V C 0.164 176.350 176.094 0.153 0.000 1.046 82 V CA -0.286 62.033 62.300 0.032 0.000 0.970 82 V CB 0.446 32.216 31.823 -0.087 0.000 1.001 82 V HN 0.635 nan 8.190 nan 0.000 0.476 83 V N 5.808 125.827 119.914 0.176 0.000 2.914 83 V HA 0.549 4.669 4.120 0.000 0.000 0.314 83 V C -0.603 175.663 176.094 0.286 0.000 1.084 83 V CA -0.814 61.618 62.300 0.220 0.000 0.963 83 V CB 2.315 34.199 31.823 0.102 0.000 1.025 83 V HN 0.692 nan 8.190 nan 0.000 0.432 84 L N 5.517 126.839 121.223 0.165 0.000 2.305 84 L HA 0.699 5.039 4.340 0.000 0.000 0.284 84 L C -0.416 176.494 176.870 0.066 0.000 1.013 84 L CA 0.052 54.935 54.840 0.072 0.000 0.819 84 L CB 1.220 43.123 42.059 -0.259 0.000 1.227 84 L HN 0.654 nan 8.230 nan 0.000 0.417 85 I N 2.453 123.103 120.570 0.135 0.000 2.707 85 I HA 0.776 4.946 4.170 0.000 0.000 0.309 85 I C -0.520 175.796 176.117 0.332 0.000 1.001 85 I CA -0.818 60.596 61.300 0.190 0.000 1.129 85 I CB 1.766 39.841 38.000 0.125 0.000 1.308 85 I HN 0.807 nan 8.210 nan 0.000 0.466 86 R N 2.688 123.405 120.500 0.362 0.000 2.888 86 R HA 0.744 5.084 4.340 0.000 0.000 0.264 86 R C -0.222 176.229 176.300 0.251 0.000 1.045 86 R CA -0.864 55.439 56.100 0.337 0.000 0.962 86 R CB 1.029 31.566 30.300 0.394 0.000 1.210 86 R HN 0.822 nan 8.270 nan 0.000 0.479 87 G N -0.917 107.933 108.800 0.083 0.000 2.636 87 G HA2 0.424 4.384 3.960 0.000 0.000 0.246 87 G HA3 0.424 4.384 3.960 0.000 0.000 0.246 87 G C 0.012 174.870 174.900 -0.070 0.000 1.216 87 G CA -0.195 44.893 45.100 -0.020 0.000 0.854 87 G HN 1.047 nan 8.290 nan 0.000 0.572 88 G N 0.074 108.788 108.800 -0.143 0.000 2.648 88 G HA2 0.323 4.283 3.960 0.000 0.000 0.317 88 G HA3 0.323 4.283 3.960 0.000 0.000 0.317 88 G C -0.146 174.758 174.900 0.007 0.000 1.216 88 G CA -0.149 44.863 45.100 -0.147 0.000 1.210 88 G HN 1.046 nan 8.290 nan 0.000 0.583 89 R N -0.076 120.386 120.500 -0.065 0.000 2.652 89 R HA 0.759 5.099 4.340 0.000 0.000 0.272 89 R C -0.595 175.735 176.300 0.049 0.000 1.162 89 R CA -0.614 55.471 56.100 -0.025 0.000 1.199 89 R CB 0.998 31.250 30.300 -0.081 0.000 1.166 89 R HN 0.443 nan 8.270 nan 0.000 0.597 90 V N 1.479 121.388 119.914 -0.009 0.000 2.357 90 V HA 0.147 4.267 4.120 0.000 0.000 0.281 90 V C 1.019 177.077 176.094 -0.060 0.000 1.015 90 V CA -0.708 61.543 62.300 -0.082 0.000 0.827 90 V CB 1.082 32.786 31.823 -0.198 0.000 1.018 90 V HN 0.949 nan 8.190 nan 0.000 0.432 91 K N 2.427 122.794 120.400 -0.055 0.000 2.228 91 K HA -0.234 4.086 4.320 0.000 0.000 0.205 91 K C 1.236 177.819 176.600 -0.028 0.000 1.045 91 K CA 2.135 58.399 56.287 -0.039 0.000 0.931 91 K CB 0.222 32.700 32.500 -0.036 0.000 0.727 91 K HN 0.687 nan 8.250 nan 0.000 0.458 92 D N 0.077 120.457 120.400 -0.033 0.000 2.213 92 D HA -0.005 4.635 4.640 0.000 0.000 0.205 92 D C 0.204 176.506 176.300 0.004 0.000 0.961 92 D CA 0.719 54.712 54.000 -0.013 0.000 0.853 92 D CB 0.212 41.006 40.800 -0.010 0.000 0.967 92 D HN 0.203 nan 8.370 nan 0.000 0.496 93 L N 2.120 123.348 121.223 0.009 0.000 2.353 93 L HA 0.364 4.704 4.340 0.000 0.000 0.269 93 L C -2.384 174.502 176.870 0.027 0.000 1.085 93 L CA -1.867 52.992 54.840 0.032 0.000 0.938 93 L CB 0.717 42.815 42.059 0.065 0.000 1.312 93 L HN -0.350 nan 8.230 nan 0.000 0.429 94 P HA 0.039 nan 4.420 nan 0.000 0.264 94 P C 1.068 178.388 177.300 0.033 0.000 1.183 94 P CA 0.838 63.949 63.100 0.019 0.000 0.763 94 P CB 0.896 32.606 31.700 0.016 0.000 0.807 95 G N 0.903 109.726 108.800 0.037 0.000 2.254 95 G HA2 -0.198 3.762 3.960 0.000 0.000 0.225 95 G HA3 -0.198 3.762 3.960 0.000 0.000 0.225 95 G C -0.088 174.863 174.900 0.085 0.000 1.003 95 G CA -0.111 45.025 45.100 0.060 0.000 0.622 95 G HN 0.541 nan 8.290 nan 0.000 0.507 96 V N 1.151 121.110 119.914 0.074 0.000 2.383 96 V HA 0.631 4.751 4.120 0.000 0.000 0.275 96 V C 1.008 177.136 176.094 0.057 0.000 1.036 96 V CA 0.069 62.433 62.300 0.106 0.000 0.889 96 V CB 1.227 33.116 31.823 0.109 0.000 0.985 96 V HN 0.417 nan 8.190 nan 0.000 0.459 97 R N 2.439 122.969 120.500 0.051 0.000 2.531 97 R HA 0.339 4.679 4.340 0.000 0.000 0.316 97 R C -0.870 175.129 176.300 -0.502 0.000 0.955 97 R CA -0.086 55.857 56.100 -0.260 0.000 1.120 97 R CB 0.677 30.706 30.300 -0.453 0.000 1.361 97 R HN 0.661 nan 8.270 nan 0.000 0.534 98 Y N -1.150 119.227 120.300 0.127 0.000 2.605 98 Y HA 0.496 5.046 4.550 0.000 0.000 0.343 98 Y C -0.096 175.961 175.900 0.262 0.000 1.036 98 Y CA -1.387 56.814 58.100 0.169 0.000 1.065 98 Y CB 1.131 39.651 38.460 0.101 0.000 1.288 98 Y HN -0.144 nan 8.280 nan 0.000 0.481 99 H N 0.143 119.357 119.070 0.239 0.000 2.679 99 H HA 0.596 5.152 4.556 0.000 0.000 0.367 99 H C -1.168 174.258 175.328 0.165 0.000 1.162 99 H CA -0.815 55.355 56.048 0.202 0.000 1.181 99 H CB 1.465 31.317 29.762 0.150 0.000 1.693 99 H HN 0.422 nan 8.280 nan 0.000 0.538 100 I N 1.518 122.206 120.570 0.197 0.000 2.440 100 I HA 0.099 4.269 4.170 0.000 0.000 0.294 100 I C -0.175 176.007 176.117 0.107 0.000 0.995 100 I CA -0.298 61.069 61.300 0.112 0.000 1.306 100 I CB 1.238 39.257 38.000 0.031 0.000 1.407 100 I HN 0.283 nan 8.210 nan 0.000 0.501 101 V N 7.061 126.999 119.914 0.039 0.000 2.322 101 V HA 0.243 4.363 4.120 0.000 0.000 0.258 101 V C 0.582 176.653 176.094 -0.039 0.000 1.074 101 V CA -0.717 61.568 62.300 -0.024 0.000 0.909 101 V CB -0.422 31.309 31.823 -0.154 0.000 1.090 101 V HN 0.526 nan 8.190 nan 0.000 0.486 102 R N 4.081 124.589 120.500 0.014 0.000 2.413 102 R HA 0.370 4.710 4.340 0.000 0.000 0.333 102 R C 1.179 177.483 176.300 0.007 0.000 1.074 102 R CA 0.688 56.811 56.100 0.038 0.000 0.982 102 R CB 0.077 30.449 30.300 0.121 0.000 0.981 102 R HN 0.983 nan 8.270 nan 0.000 0.452 103 G N 1.277 110.063 108.800 -0.024 0.000 2.870 103 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 103 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 103 G C -0.343 174.500 174.900 -0.096 0.000 0.973 103 G CA -0.640 44.436 45.100 -0.040 0.000 0.807 103 G HN 0.363 nan 8.290 nan 0.000 0.573 104 V N 1.441 121.262 119.914 -0.155 0.000 2.540 104 V HA 0.730 4.850 4.120 0.000 0.000 0.302 104 V C 0.780 176.757 176.094 -0.196 0.000 1.035 104 V CA -0.371 61.743 62.300 -0.310 0.000 0.873 104 V CB 0.633 32.100 31.823 -0.594 0.000 0.992 104 V HN 0.508 nan 8.190 nan 0.000 0.428 105 Y N 1.392 121.677 120.300 -0.025 0.000 2.887 105 Y HA -0.405 4.145 4.550 0.000 0.000 0.467 105 Y C 1.502 177.402 175.900 0.001 0.000 1.192 105 Y CA 0.857 58.950 58.100 -0.012 0.000 2.535 105 Y CB -1.070 37.383 38.460 -0.012 0.000 1.225 105 Y HN 0.578 nan 8.280 nan 0.000 0.630 106 D N 0.846 121.380 120.400 0.224 0.000 2.183 106 D HA 0.153 4.793 4.640 0.000 0.000 0.205 106 D C 0.756 177.113 176.300 0.095 0.000 0.962 106 D CA 1.117 55.190 54.000 0.122 0.000 0.849 106 D CB -0.392 40.468 40.800 0.100 0.000 0.978 106 D HN 0.484 nan 8.370 nan 0.000 0.488 107 A N 1.246 124.123 122.820 0.094 0.000 2.541 107 A HA 0.453 4.773 4.320 0.000 0.000 0.293 107 A C 0.673 178.293 177.584 0.060 0.000 1.307 107 A CA -0.046 52.036 52.037 0.075 0.000 0.978 107 A CB -0.608 18.426 19.000 0.056 0.000 1.111 107 A HN 0.169 nan 8.150 nan 0.000 0.535 108 A N 2.868 125.727 122.820 0.064 0.000 2.429 108 A HA 0.540 4.860 4.320 0.000 0.000 0.242 108 A C 1.126 178.745 177.584 0.059 0.000 1.088 108 A CA 0.300 52.368 52.037 0.052 0.000 0.784 108 A CB -0.147 18.880 19.000 0.045 0.000 1.038 108 A HN 1.498 nan 8.150 nan 0.000 0.501 109 G N -1.127 107.704 108.800 0.051 0.000 2.653 109 G HA2 0.454 4.414 3.960 0.000 0.000 0.265 109 G HA3 0.454 4.414 3.960 0.000 0.000 0.265 109 G C -0.178 174.768 174.900 0.076 0.000 1.237 109 G CA -0.363 44.779 45.100 0.071 0.000 0.946 109 G HN 0.831 nan 8.290 nan 0.000 0.522 110 V N 0.337 120.308 119.914 0.095 0.000 2.546 110 V HA 0.308 4.428 4.120 0.000 0.000 0.284 110 V C 0.418 176.528 176.094 0.026 0.000 1.050 110 V CA -0.499 61.831 62.300 0.050 0.000 0.981 110 V CB 1.327 33.154 31.823 0.007 0.000 0.990 110 V HN 0.666 nan 8.190 nan 0.000 0.474 111 K N 2.273 122.677 120.400 0.007 0.000 2.098 111 K HA 0.401 4.721 4.320 0.000 0.000 0.258 111 K C 0.024 176.618 176.600 -0.009 0.000 0.973 111 K CA -0.191 56.098 56.287 0.003 0.000 0.898 111 K CB 0.579 33.080 32.500 0.002 0.000 1.057 111 K HN 0.673 nan 8.250 nan 0.000 0.447 112 D N 0.071 120.468 120.400 -0.005 0.000 2.945 112 D HA -0.179 4.461 4.640 0.000 0.000 0.225 112 D C -0.792 175.499 176.300 -0.015 0.000 1.158 112 D CA 0.698 54.693 54.000 -0.009 0.000 0.805 112 D CB -0.258 40.534 40.800 -0.013 0.000 1.098 112 D HN 0.256 nan 8.370 nan 0.000 0.426 113 R N 0.285 120.779 120.500 -0.011 0.000 2.404 113 R HA 0.421 4.761 4.340 0.000 0.000 0.291 113 R C 1.011 177.316 176.300 0.008 0.000 1.025 113 R CA 0.028 56.118 56.100 -0.016 0.000 0.991 113 R CB 1.007 31.303 30.300 -0.006 0.000 1.053 113 R HN 0.169 nan 8.270 nan 0.000 0.479 114 K N 1.409 121.815 120.400 0.010 0.000 2.562 114 K HA 0.162 4.482 4.320 0.000 0.000 0.218 114 K C 0.718 177.336 176.600 0.029 0.000 1.374 114 K CA -0.285 56.014 56.287 0.019 0.000 0.996 114 K CB 0.820 33.325 32.500 0.010 0.000 1.127 114 K HN 0.273 nan 8.250 nan 0.000 0.603 115 K N 1.066 121.488 120.400 0.037 0.000 2.890 115 K HA 0.197 4.517 4.320 0.000 0.000 0.187 115 K C 0.806 177.454 176.600 0.080 0.000 1.103 115 K CA 0.318 56.635 56.287 0.049 0.000 1.284 115 K CB -0.505 32.022 32.500 0.045 0.000 1.754 115 K HN -0.234 nan 8.250 nan 0.000 0.471 116 S N 3.199 118.974 115.700 0.125 0.000 3.870 116 S HA 0.094 4.564 4.470 0.000 0.000 0.198 116 S C 1.234 175.972 174.600 0.229 0.000 1.336 116 S CA 0.021 58.320 58.200 0.165 0.000 1.049 116 S CB -0.418 62.917 63.200 0.224 0.000 1.412 116 S HN 0.201 nan 8.310 nan 0.000 0.448 117 R N 1.563 122.151 120.500 0.147 0.000 2.083 117 R HA -0.122 4.218 4.340 0.000 0.000 0.237 117 R C 2.632 178.998 176.300 0.109 0.000 1.137 117 R CA 1.769 57.955 56.100 0.144 0.000 0.951 117 R CB -0.719 29.630 30.300 0.081 0.000 0.851 117 R HN 0.679 nan 8.270 nan 0.000 0.434 118 S N 1.242 116.972 115.700 0.051 0.000 2.400 118 S HA -0.142 4.328 4.470 0.000 0.000 0.232 118 S C 1.640 176.214 174.600 -0.043 0.000 1.025 118 S CA 1.143 59.347 58.200 0.006 0.000 0.993 118 S CB -0.137 63.061 63.200 -0.004 0.000 0.808 118 S HN 0.290 nan 8.310 nan 0.000 0.478 119 K N -0.242 120.103 120.400 -0.091 0.000 2.486 119 K HA 0.085 4.405 4.320 0.000 0.000 0.194 119 K C -0.034 176.215 176.600 -0.585 0.000 1.033 119 K CA 0.665 56.760 56.287 -0.319 0.000 1.004 119 K CB -0.077 32.178 32.500 -0.408 0.000 0.798 119 K HN 0.611 nan 8.250 nan 0.000 0.495 120 Y N -0.534 119.783 120.300 0.028 0.000 2.738 120 Y HA 0.197 4.747 4.550 0.000 0.000 0.249 120 Y C 0.840 176.750 175.900 0.016 0.000 1.153 120 Y CA -0.478 57.642 58.100 0.032 0.000 1.165 120 Y CB 1.285 39.769 38.460 0.039 0.000 1.235 120 Y HN 0.092 nan 8.280 nan 0.000 0.559 121 G N 1.588 110.434 108.800 0.076 0.000 2.390 121 G HA2 -0.287 3.673 3.960 0.000 0.000 0.299 121 G HA3 -0.287 3.673 3.960 0.000 0.000 0.299 121 G C -0.138 174.797 174.900 0.059 0.000 1.002 121 G CA 0.918 46.043 45.100 0.043 0.000 0.979 121 G HN 0.264 nan 8.290 nan 0.000 0.513 122 T N 0.872 115.472 114.554 0.076 0.000 2.821 122 T HA 0.437 4.787 4.350 0.000 0.000 0.307 122 T C 0.590 175.314 174.700 0.041 0.000 1.034 122 T CA -0.669 61.467 62.100 0.060 0.000 0.953 122 T CB 1.300 70.212 68.868 0.072 0.000 0.968 122 T HN 0.431 nan 8.240 nan 0.000 0.462 123 K N 1.845 122.261 120.400 0.027 0.000 2.440 123 K HA 0.064 4.384 4.320 0.000 0.000 0.270 123 K C 0.618 177.229 176.600 0.019 0.000 0.980 123 K CA -0.465 55.834 56.287 0.019 0.000 0.953 123 K CB 0.413 32.921 32.500 0.013 0.000 0.925 123 K HN 0.327 nan 8.250 nan 0.000 0.497 124 K N 3.681 124.090 120.400 0.016 0.000 2.437 124 K HA -0.017 4.303 4.320 0.000 0.000 0.277 124 K C -2.422 174.186 176.600 0.013 0.000 1.073 124 K CA -0.740 55.556 56.287 0.015 0.000 1.105 124 K CB -0.186 32.321 32.500 0.012 0.000 0.881 124 K HN 0.167 nan 8.250 nan 0.000 0.475 125 P HA -0.111 nan 4.420 nan 0.000 0.255 125 P C -0.424 176.881 177.300 0.008 0.000 1.161 125 P CA 0.079 63.185 63.100 0.010 0.000 0.768 125 P CB 0.501 32.207 31.700 0.010 0.000 0.746 126 K N 4.211 124.615 120.400 0.007 0.000 2.643 126 K HA -0.053 4.267 4.320 0.000 0.000 0.289 126 K C 0.298 176.901 176.600 0.005 0.000 1.110 126 K CA 0.731 57.021 56.287 0.006 0.000 0.890 126 K CB -0.293 32.211 32.500 0.005 0.000 1.010 126 K HN 0.687 nan 8.250 nan 0.000 0.478 127 E N -2.846 117.357 120.200 0.004 0.000 9.193 127 E HA -0.252 4.098 4.350 0.000 0.000 0.365 127 E C -1.188 175.415 176.600 0.004 0.000 1.429 127 E CA 1.353 57.755 56.400 0.004 0.000 2.483 127 E CB -1.285 28.418 29.700 0.003 0.000 1.074 127 E HN 0.502 nan 8.360 nan 0.000 0.411 128 A N 1.082 123.905 122.820 0.003 0.000 3.173 128 A HA 0.714 5.034 4.320 0.000 0.000 0.304 128 A C 0.127 177.713 177.584 0.003 0.000 1.318 128 A CA 0.624 52.663 52.037 0.003 0.000 1.069 128 A CB -0.816 18.186 19.000 0.003 0.000 1.147 128 A HN 1.554 nan 8.150 nan 0.000 0.547 129 A N 0.000 122.822 122.820 0.004 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