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 11bg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.516 121.726 120.200 0.016 0.000 2.158 2 E HA 0.336 4.686 4.350 -0.000 0.000 0.271 2 E C -0.845 175.769 176.600 0.024 0.000 0.911 2 E CA -0.571 55.840 56.400 0.019 0.000 0.767 2 E CB 1.341 31.051 29.700 0.017 0.000 1.120 2 E HN 0.558 nan 8.360 nan 0.000 0.405 3 S N 2.881 118.597 115.700 0.027 0.000 2.600 3 S HA 0.263 4.733 4.470 -0.000 0.000 0.265 3 S C 1.226 175.855 174.600 0.047 0.000 1.325 3 S CA -0.059 58.160 58.200 0.032 0.000 1.002 3 S CB 1.558 64.775 63.200 0.028 0.000 0.921 3 S HN 0.657 nan 8.310 nan 0.000 0.554 4 A N 1.566 124.415 122.820 0.049 0.000 1.933 4 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 4 A C 2.339 179.988 177.584 0.108 0.000 1.175 4 A CA 1.641 53.721 52.037 0.072 0.000 0.628 4 A CB -1.572 17.461 19.000 0.054 0.000 0.814 4 A HN 1.300 nan 8.150 nan 0.000 0.444 5 A N -0.346 122.521 122.820 0.079 0.000 1.929 5 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 5 A C 2.428 180.098 177.584 0.142 0.000 1.176 5 A CA 1.755 53.849 52.037 0.094 0.000 0.628 5 A CB -0.777 18.247 19.000 0.039 0.000 0.816 5 A HN 0.957 nan 8.150 nan 0.000 0.444 6 A N -0.106 122.771 122.820 0.095 0.000 1.929 6 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 6 A C 2.086 179.719 177.584 0.082 0.000 1.176 6 A CA 1.784 53.869 52.037 0.079 0.000 0.628 6 A CB -0.374 18.652 19.000 0.044 0.000 0.816 6 A HN 0.541 nan 8.150 nan 0.000 0.444 7 K N -1.259 119.194 120.400 0.088 0.000 2.057 7 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 7 K C 1.762 178.407 176.600 0.075 0.000 1.049 7 K CA 1.612 57.936 56.287 0.062 0.000 0.931 7 K CB -0.363 32.173 32.500 0.061 0.000 0.714 7 K HN 0.373 nan 8.250 nan 0.000 0.440 8 F N 2.209 122.194 119.950 0.059 0.000 2.126 8 F HA -0.167 4.359 4.527 -0.000 0.000 0.299 8 F C 1.779 177.645 175.800 0.110 0.000 1.096 8 F CA 1.775 59.864 58.000 0.148 0.000 1.255 8 F CB -0.014 39.058 39.000 0.120 0.000 0.997 8 F HN 0.143 nan 8.300 nan 0.000 0.479 9 E N -0.072 120.236 120.200 0.179 0.000 2.077 9 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 9 E C 2.335 178.896 176.600 -0.064 0.000 0.989 9 E CA 1.218 57.664 56.400 0.077 0.000 0.800 9 E CB -0.302 29.467 29.700 0.115 0.000 0.746 9 E HN 0.415 nan 8.360 nan 0.000 0.452 10 R N 1.032 121.491 120.500 -0.068 0.000 2.073 10 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 10 R C 2.103 178.282 176.300 -0.203 0.000 1.134 10 R CA 1.600 57.637 56.100 -0.104 0.000 0.952 10 R CB 0.059 30.314 30.300 -0.074 0.000 0.850 10 R HN 0.187 nan 8.270 nan 0.000 0.433 11 Q N -1.473 118.126 119.800 -0.334 0.000 2.331 11 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 11 Q C 0.848 176.372 176.000 -0.794 0.000 0.944 11 Q CA 0.774 56.226 55.803 -0.584 0.000 0.892 11 Q CB 0.458 28.710 28.738 -0.810 0.000 0.983 11 Q HN 0.592 nan 8.270 nan 0.000 0.482 12 H N -1.917 116.919 119.070 -0.391 0.000 3.360 12 H HA 0.253 4.809 4.556 -0.000 0.000 0.262 12 H C -0.003 175.159 175.328 -0.276 0.000 1.149 12 H CA -0.039 55.758 56.048 -0.419 0.000 1.181 12 H CB 0.936 30.210 29.762 -0.813 0.000 1.564 12 H HN 0.092 nan 8.280 nan 0.000 0.565 13 M N 1.428 120.956 119.600 -0.121 0.000 2.180 13 M HA 0.219 4.699 4.480 -0.000 0.000 0.350 13 M C -0.551 175.734 176.300 -0.025 0.000 1.125 13 M CA -0.297 54.986 55.300 -0.030 0.000 1.031 13 M CB 1.397 34.012 32.600 0.026 0.000 1.623 13 M HN -0.002 nan 8.290 nan 0.000 0.451 14 D N 1.722 122.117 120.400 -0.007 0.000 2.714 14 D HA 0.227 4.867 4.640 -0.000 0.000 0.264 14 D C -0.911 175.391 176.300 0.005 0.000 1.231 14 D CA -0.014 53.981 54.000 -0.007 0.000 0.802 14 D CB 0.780 41.570 40.800 -0.017 0.000 1.319 14 D HN 0.392 nan 8.370 nan 0.000 0.528 15 S N 0.445 116.153 115.700 0.012 0.000 2.549 15 S HA 0.635 5.105 4.470 -0.000 0.000 0.286 15 S C 0.596 175.202 174.600 0.011 0.000 1.314 15 S CA 0.203 58.412 58.200 0.016 0.000 1.062 15 S CB 1.263 64.475 63.200 0.019 0.000 0.865 15 S HN 0.621 nan 8.310 nan 0.000 0.498 16 G N 1.713 110.520 108.800 0.011 0.000 2.376 16 G HA2 0.179 4.139 3.960 -0.000 0.000 0.302 16 G HA3 0.179 4.139 3.960 -0.000 0.000 0.302 16 G C -0.278 174.628 174.900 0.009 0.000 1.586 16 G CA -0.854 44.252 45.100 0.010 0.000 0.907 16 G HN 0.478 nan 8.290 nan 0.000 0.655 17 N N -0.485 118.220 118.700 0.009 0.000 2.424 17 N HA 0.035 4.775 4.740 -0.000 0.000 0.178 17 N C 0.895 176.409 175.510 0.007 0.000 1.060 17 N CA 1.205 54.259 53.050 0.008 0.000 0.901 17 N CB 0.467 38.959 38.487 0.007 0.000 0.979 17 N HN 0.774 nan 8.380 nan 0.000 0.451 18 S N -0.183 115.521 115.700 0.008 0.000 2.440 18 S HA 0.262 4.732 4.470 -0.000 0.000 0.142 18 S C -2.038 172.567 174.600 0.009 0.000 1.578 18 S CA -0.926 57.278 58.200 0.007 0.000 1.260 18 S CB 1.788 64.992 63.200 0.007 0.000 1.407 18 S HN -0.074 nan 8.310 nan 0.000 0.392 19 P HA -0.160 nan 4.420 nan 0.000 0.216 19 P C 1.319 178.623 177.300 0.007 0.000 1.150 19 P CA 1.569 64.673 63.100 0.006 0.000 0.843 19 P CB -0.063 31.639 31.700 0.002 0.000 0.787 20 S N -1.800 113.904 115.700 0.007 0.000 2.577 20 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 20 S C 0.939 175.547 174.600 0.014 0.000 0.962 20 S CA -0.393 57.812 58.200 0.009 0.000 0.921 20 S CB -0.872 62.329 63.200 0.003 0.000 0.789 20 S HN 0.121 nan 8.310 nan 0.000 0.497 21 S N 2.022 117.731 115.700 0.015 0.000 2.558 21 S HA 0.087 4.557 4.470 -0.000 0.000 0.287 21 S C 1.547 176.165 174.600 0.029 0.000 1.321 21 S CA 0.247 58.456 58.200 0.016 0.000 1.048 21 S CB 0.550 63.760 63.200 0.017 0.000 0.844 21 S HN 0.702 nan 8.310 nan 0.000 0.512 22 S N 2.841 118.551 115.700 0.017 0.000 2.442 22 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 22 S C 1.893 176.530 174.600 0.063 0.000 1.007 22 S CA 1.162 59.374 58.200 0.020 0.000 0.965 22 S CB -0.914 62.266 63.200 -0.035 0.000 0.773 22 S HN 1.014 nan 8.310 nan 0.000 0.504 23 S N 2.166 117.898 115.700 0.053 0.000 2.474 23 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 23 S C 1.393 176.047 174.600 0.091 0.000 0.997 23 S CA 0.550 58.791 58.200 0.069 0.000 0.949 23 S CB -0.532 62.697 63.200 0.048 0.000 0.766 23 S HN 0.553 nan 8.310 nan 0.000 0.517 24 N N 0.282 119.034 118.700 0.086 0.000 2.353 24 N HA 0.101 4.841 4.740 -0.000 0.000 0.185 24 N C 0.968 176.528 175.510 0.084 0.000 1.098 24 N CA 0.303 53.398 53.050 0.076 0.000 0.872 24 N CB -0.455 38.059 38.487 0.044 0.000 0.970 24 N HN 0.567 nan 8.380 nan 0.000 0.467 25 Y N 1.672 121.965 120.300 -0.011 0.000 2.040 25 Y HA -0.364 4.186 4.550 -0.000 0.000 0.275 25 Y C 2.347 178.217 175.900 -0.049 0.000 1.171 25 Y CA 1.673 59.745 58.100 -0.046 0.000 1.123 25 Y CB -0.589 37.839 38.460 -0.053 0.000 0.963 25 Y HN 0.043 nan 8.280 nan 0.000 0.493 26 c N 0.859 119.493 118.600 0.057 0.000 2.413 26 c HA -0.225 4.345 4.570 -0.000 0.000 0.276 26 c C 2.547 176.579 174.090 -0.097 0.000 1.248 26 c CA 1.415 57.723 56.329 -0.035 0.000 1.742 26 c CB -1.467 41.131 42.510 0.146 0.000 2.017 26 c HN 0.657 nan 8.230 nan 0.000 0.481 27 N N 1.015 119.747 118.700 0.054 0.000 2.069 27 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 27 N C 1.619 177.115 175.510 -0.024 0.000 1.031 27 N CA 1.303 54.418 53.050 0.108 0.000 0.852 27 N CB -0.562 37.988 38.487 0.105 0.000 1.018 27 N HN 0.510 nan 8.380 nan 0.000 0.423 28 L N -0.213 120.942 121.223 -0.114 0.000 2.072 28 L HA -0.016 4.323 4.340 -0.000 0.000 0.205 28 L C 2.268 178.985 176.870 -0.255 0.000 1.079 28 L CA 0.716 55.461 54.840 -0.159 0.000 0.752 28 L CB -0.303 41.665 42.059 -0.151 0.000 0.906 28 L HN 0.134 nan 8.230 nan 0.000 0.436 29 M N -0.745 118.578 119.600 -0.463 0.000 2.132 29 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 29 M C 2.376 178.521 176.300 -0.259 0.000 1.065 29 M CA 1.650 56.603 55.300 -0.577 0.000 1.122 29 M CB -0.616 31.232 32.600 -1.254 0.000 1.365 29 M HN 0.221 nan 8.290 nan 0.000 0.411 30 M N -0.958 118.528 119.600 -0.190 0.000 2.159 30 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 30 M C 2.567 178.844 176.300 -0.039 0.000 1.063 30 M CA 1.253 56.479 55.300 -0.124 0.000 1.110 30 M CB -1.802 30.541 32.600 -0.427 0.000 1.374 30 M HN 0.485 nan 8.290 nan 0.000 0.411 31 C N -0.226 119.051 119.300 -0.037 0.000 2.489 31 C HA -0.160 4.300 4.460 -0.000 0.000 0.279 31 C C 3.234 178.209 174.990 -0.025 0.000 1.266 31 C CA 1.242 60.259 59.018 -0.003 0.000 1.707 31 C CB -1.212 26.523 27.740 -0.008 0.000 2.059 31 C HN 0.726 nan 8.230 nan 0.000 0.481 32 C N 2.060 121.319 119.300 -0.068 0.000 2.413 32 C HA -0.028 4.432 4.460 -0.000 0.000 0.276 32 C C 2.652 177.619 174.990 -0.038 0.000 1.236 32 C CA 1.123 60.100 59.018 -0.068 0.000 1.735 32 C CB -1.507 26.164 27.740 -0.115 0.000 2.031 32 C HN 0.658 nan 8.230 nan 0.000 0.474 33 R N 0.623 121.108 120.500 -0.025 0.000 2.325 33 R HA 0.096 4.436 4.340 -0.000 0.000 0.214 33 R C 0.596 176.912 176.300 0.026 0.000 0.961 33 R CA 0.180 56.294 56.100 0.022 0.000 1.086 33 R CB -0.801 29.560 30.300 0.101 0.000 1.037 33 R HN 0.679 nan 8.270 nan 0.000 0.493 34 K N -0.212 120.199 120.400 0.018 0.000 3.150 34 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 34 K C 0.345 176.963 176.600 0.030 0.000 1.028 34 K CA 0.731 57.034 56.287 0.026 0.000 0.753 34 K CB -1.330 31.182 32.500 0.020 0.000 1.288 34 K HN 0.182 nan 8.250 nan 0.000 0.473 35 M N -0.060 119.561 119.600 0.034 0.000 2.404 35 M HA 0.009 4.489 4.480 -0.000 0.000 0.271 35 M C 0.737 177.088 176.300 0.085 0.000 1.128 35 M CA 0.456 55.776 55.300 0.033 0.000 0.982 35 M CB 0.635 33.230 32.600 -0.009 0.000 1.445 35 M HN 0.296 nan 8.290 nan 0.000 0.495 36 T N -2.937 111.684 114.554 0.112 0.000 3.355 36 T HA 0.303 4.652 4.350 -0.000 0.000 0.276 36 T C -0.023 174.794 174.700 0.195 0.000 1.003 36 T CA -0.530 61.687 62.100 0.194 0.000 0.943 36 T CB 0.070 69.083 68.868 0.243 0.000 1.158 36 T HN 0.198 nan 8.240 nan 0.000 0.513 37 Q N 0.959 120.806 119.800 0.078 0.000 2.390 37 Q HA 0.494 4.834 4.340 -0.000 0.000 0.249 37 Q C 1.125 177.057 176.000 -0.114 0.000 0.996 37 Q CA -0.023 55.802 55.803 0.037 0.000 0.899 37 Q CB 1.088 29.840 28.738 0.024 0.000 1.216 37 Q HN 0.743 nan 8.270 nan 0.000 0.465 38 G N 2.945 111.584 108.800 -0.268 0.000 2.212 38 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.266 38 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.266 38 G C 0.084 174.331 174.900 -1.089 0.000 0.978 38 G CA 0.960 45.690 45.100 -0.617 0.000 0.632 38 G HN 0.571 nan 8.290 nan 0.000 0.537 39 K N -1.505 118.393 120.400 -0.838 0.000 2.711 39 K HA 0.515 4.835 4.320 -0.000 0.000 0.294 39 K C -1.329 175.254 176.600 -0.030 0.000 1.037 39 K CA -0.418 55.601 56.287 -0.448 0.000 0.858 39 K CB 0.501 32.869 32.500 -0.220 0.000 1.521 39 K HN 0.385 nan 8.250 nan 0.000 0.386 40 c N 1.576 120.236 118.600 0.101 0.000 2.281 40 c HA 0.403 4.973 4.570 -0.000 0.000 0.325 40 c C 0.156 174.344 174.090 0.164 0.000 1.282 40 c CA -0.640 55.806 56.329 0.194 0.000 1.640 40 c CB 0.230 42.827 42.510 0.144 0.000 2.288 40 c HN 0.815 nan 8.230 nan 0.000 0.507 41 K N 5.686 126.204 120.400 0.197 0.000 2.447 41 K HA 0.067 4.387 4.320 -0.000 0.000 0.281 41 K C -0.990 175.746 176.600 0.227 0.000 1.031 41 K CA -0.669 55.703 56.287 0.141 0.000 1.019 41 K CB 0.868 33.414 32.500 0.076 0.000 0.918 41 K HN 0.447 nan 8.250 nan 0.000 0.476 42 P HA -0.111 nan 4.420 nan 0.000 0.217 42 P C -0.286 177.126 177.300 0.186 0.000 1.150 42 P CA 0.792 63.980 63.100 0.147 0.000 0.832 42 P CB 0.296 32.043 31.700 0.078 0.000 0.787 43 V N -0.521 119.466 119.914 0.122 0.000 2.932 43 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 43 V C -0.944 175.128 176.094 -0.036 0.000 1.147 43 V CA -0.659 61.683 62.300 0.070 0.000 0.951 43 V CB 1.886 33.741 31.823 0.053 0.000 1.031 43 V HN 0.046 nan 8.190 nan 0.000 0.426 44 N N 0.725 119.340 118.700 -0.142 0.000 2.431 44 N HA 0.592 5.332 4.740 -0.000 0.000 0.275 44 N C -1.276 173.936 175.510 -0.497 0.000 1.091 44 N CA -0.238 52.607 53.050 -0.342 0.000 0.922 44 N CB 2.425 40.655 38.487 -0.428 0.000 1.666 44 N HN 0.682 nan 8.380 nan 0.000 0.484 45 T N 2.600 116.712 114.554 -0.736 0.000 2.797 45 T HA 0.520 4.870 4.350 -0.000 0.000 0.279 45 T C -0.906 173.255 174.700 -0.897 0.000 0.991 45 T CA -0.150 61.464 62.100 -0.810 0.000 0.979 45 T CB 0.203 68.322 68.868 -1.248 0.000 0.943 45 T HN 0.242 nan 8.240 nan 0.000 0.444 46 F N 1.739 121.493 119.950 -0.327 0.000 2.421 46 F HA 0.578 5.105 4.527 -0.000 0.000 0.337 46 F C 0.098 175.603 175.800 -0.491 0.000 1.105 46 F CA -0.973 56.837 58.000 -0.317 0.000 1.049 46 F CB 1.361 40.278 39.000 -0.139 0.000 1.139 46 F HN 0.169 nan 8.300 nan 0.000 0.479 47 V N 3.392 123.143 119.914 -0.272 0.000 2.417 47 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 47 V C 0.095 175.991 176.094 -0.330 0.000 1.024 47 V CA -0.774 61.376 62.300 -0.251 0.000 0.861 47 V CB 1.303 33.095 31.823 -0.051 0.000 0.985 47 V HN 0.722 nan 8.190 nan 0.000 0.436 48 H N 2.361 121.459 119.070 0.047 0.000 2.524 48 H HA 0.367 4.923 4.556 -0.000 0.000 0.299 48 H C 0.074 175.412 175.328 0.016 0.000 1.074 48 H CA -0.237 55.825 56.048 0.023 0.000 1.115 48 H CB 0.526 30.277 29.762 -0.018 0.000 1.522 48 H HN 0.597 nan 8.280 nan 0.000 0.543 49 E N 1.224 121.467 120.200 0.072 0.000 2.232 49 E HA 0.187 4.537 4.350 -0.000 0.000 0.265 49 E C 0.409 177.035 176.600 0.043 0.000 1.001 49 E CA -0.582 55.851 56.400 0.054 0.000 0.870 49 E CB 1.704 31.427 29.700 0.039 0.000 1.175 49 E HN 0.235 nan 8.360 nan 0.000 0.407 50 S N 0.465 116.185 115.700 0.034 0.000 2.568 50 S HA -0.027 4.443 4.470 -0.000 0.000 0.282 50 S C 1.145 175.760 174.600 0.025 0.000 1.338 50 S CA -0.581 57.636 58.200 0.028 0.000 1.045 50 S CB 0.532 63.744 63.200 0.021 0.000 0.873 50 S HN 0.490 nan 8.310 nan 0.000 0.516 51 L N 2.645 123.882 121.223 0.023 0.000 2.127 51 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 51 L C 2.527 179.406 176.870 0.014 0.000 1.089 51 L CA 2.256 57.108 54.840 0.020 0.000 0.757 51 L CB -1.690 40.381 42.059 0.019 0.000 0.899 51 L HN 0.966 nan 8.230 nan 0.000 0.434 52 A N -1.006 121.820 122.820 0.011 0.000 1.902 52 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 52 A C 1.991 179.579 177.584 0.006 0.000 1.181 52 A CA 1.797 53.837 52.037 0.006 0.000 0.623 52 A CB -0.665 18.339 19.000 0.005 0.000 0.818 52 A HN 0.502 nan 8.150 nan 0.000 0.443 53 D N -0.349 120.058 120.400 0.011 0.000 2.144 53 D HA -0.072 4.567 4.640 -0.000 0.000 0.200 53 D C 2.087 178.396 176.300 0.015 0.000 0.978 53 D CA 1.350 55.358 54.000 0.013 0.000 0.833 53 D CB -0.331 40.480 40.800 0.018 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.470 54 V N 1.056 120.981 119.914 0.019 0.000 2.358 54 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 54 V C 2.324 178.421 176.094 0.006 0.000 1.047 54 V CA 1.378 63.692 62.300 0.023 0.000 1.035 54 V CB -0.338 31.506 31.823 0.034 0.000 0.658 54 V HN 0.137 nan 8.190 nan 0.000 0.452 55 K N 0.378 120.777 120.400 -0.002 0.000 2.097 55 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 55 K C 2.205 178.780 176.600 -0.042 0.000 1.049 55 K CA 1.392 57.666 56.287 -0.021 0.000 0.933 55 K CB -0.384 32.105 32.500 -0.018 0.000 0.717 55 K HN 0.476 nan 8.250 nan 0.000 0.442 56 A N 0.902 123.705 122.820 -0.027 0.000 2.125 56 A HA -0.086 4.233 4.320 -0.000 0.000 0.219 56 A C 2.156 179.716 177.584 -0.041 0.000 1.156 56 A CA 0.994 53.011 52.037 -0.033 0.000 0.671 56 A CB -0.400 18.592 19.000 -0.012 0.000 0.794 56 A HN 0.070 nan 8.150 nan 0.000 0.459 57 V N -1.018 118.879 119.914 -0.027 0.000 2.490 57 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 57 V C 2.374 178.415 176.094 -0.088 0.000 1.061 57 V CA 1.824 64.123 62.300 -0.003 0.000 1.064 57 V CB -1.057 30.785 31.823 0.031 0.000 0.670 57 V HN 0.716 nan 8.190 nan 0.000 0.461 58 c N 0.873 119.344 118.600 -0.216 0.000 2.430 58 c HA -0.060 4.510 4.570 -0.000 0.000 0.288 58 c C 2.412 176.047 174.090 -0.759 0.000 1.448 58 c CA 1.186 57.166 56.329 -0.581 0.000 1.784 58 c CB -1.495 40.788 42.510 -0.378 0.000 1.776 58 c HN 0.722 nan 8.230 nan 0.000 0.547 59 S N -1.353 114.158 115.700 -0.315 0.000 2.601 59 S HA 0.247 4.717 4.470 -0.000 0.000 0.244 59 S C 0.238 174.835 174.600 -0.005 0.000 1.001 59 S CA -0.406 57.694 58.200 -0.167 0.000 0.984 59 S CB 0.009 63.151 63.200 -0.096 0.000 0.842 59 S HN 0.705 nan 8.310 nan 0.000 0.474 60 Q N 1.455 121.305 119.800 0.083 0.000 2.997 60 Q HA 0.388 4.728 4.340 -0.000 0.000 0.195 60 Q C -0.316 175.832 176.000 0.247 0.000 1.138 60 Q CA -0.938 54.956 55.803 0.151 0.000 0.552 60 Q CB 0.294 29.099 28.738 0.110 0.000 4.881 60 Q HN 0.288 nan 8.270 nan 0.000 0.330 61 K N 2.083 122.573 120.400 0.150 0.000 2.402 61 K HA -0.006 4.314 4.320 -0.000 0.000 0.285 61 K C -0.641 175.921 176.600 -0.063 0.000 1.054 61 K CA 0.218 56.536 56.287 0.052 0.000 1.001 61 K CB 0.326 32.824 32.500 -0.004 0.000 0.946 61 K HN 0.199 nan 8.250 nan 0.000 0.473 62 K N 4.526 124.817 120.400 -0.180 0.000 2.297 62 K HA 0.132 4.452 4.320 -0.000 0.000 0.286 62 K C -0.502 175.899 176.600 -0.332 0.000 1.053 62 K CA -0.604 55.366 56.287 -0.528 0.000 0.940 62 K CB 0.630 32.919 32.500 -0.353 0.000 1.019 62 K HN 0.489 nan 8.250 nan 0.000 0.475 63 V N 0.069 119.765 119.914 -0.364 0.000 3.158 63 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 63 V C -0.320 175.665 176.094 -0.182 0.000 1.181 63 V CA -1.033 61.142 62.300 -0.209 0.000 1.054 63 V CB 1.658 33.387 31.823 -0.156 0.000 1.085 63 V HN 0.640 nan 8.190 nan 0.000 0.446 64 T N 1.095 115.578 114.554 -0.118 0.000 2.856 64 T HA 0.423 4.772 4.350 -0.000 0.000 0.292 64 T C 0.043 174.702 174.700 -0.068 0.000 0.980 64 T CA -0.035 62.013 62.100 -0.087 0.000 1.091 64 T CB 0.588 69.418 68.868 -0.063 0.000 0.936 64 T HN 0.957 nan 8.240 nan 0.000 0.503 65 c N 2.966 121.536 118.600 -0.050 0.000 2.580 65 c HA 0.217 4.787 4.570 -0.000 0.000 0.371 65 c C 2.210 176.294 174.090 -0.011 0.000 1.308 65 c CA -0.713 55.604 56.329 -0.019 0.000 2.428 65 c CB 0.188 42.698 42.510 -0.000 0.000 2.529 65 c HN 0.956 nan 8.230 nan 0.000 0.657 66 K N 1.655 122.062 120.400 0.012 0.000 2.211 66 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 66 K C 1.599 178.200 176.600 0.002 0.000 1.047 66 K CA 1.762 58.056 56.287 0.012 0.000 0.935 66 K CB -0.110 32.412 32.500 0.037 0.000 0.728 66 K HN 0.757 nan 8.250 nan 0.000 0.452 67 N N -0.797 117.898 118.700 -0.007 0.000 2.383 67 N HA 0.010 4.749 4.740 -0.000 0.000 0.192 67 N C 0.948 176.443 175.510 -0.026 0.000 1.141 67 N CA 0.995 54.031 53.050 -0.023 0.000 0.851 67 N CB 0.707 39.166 38.487 -0.047 0.000 0.976 67 N HN 0.227 nan 8.380 nan 0.000 0.465 68 G N -0.743 108.043 108.800 -0.024 0.000 2.284 68 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.230 68 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.230 68 G C -0.081 174.802 174.900 -0.030 0.000 1.021 68 G CA -0.030 45.054 45.100 -0.025 0.000 0.619 68 G HN 0.418 nan 8.290 nan 0.000 0.510 69 Q N 0.999 120.780 119.800 -0.032 0.000 2.421 69 Q HA 0.425 4.765 4.340 -0.000 0.000 0.255 69 Q C 1.320 177.297 176.000 -0.038 0.000 1.013 69 Q CA 1.190 56.974 55.803 -0.031 0.000 0.895 69 Q CB 0.885 29.604 28.738 -0.031 0.000 1.271 69 Q HN 0.632 nan 8.270 nan 0.000 0.460 70 T N -2.044 112.486 114.554 -0.040 0.000 3.214 70 T HA 0.070 4.420 4.350 -0.000 0.000 0.264 70 T C 0.543 175.196 174.700 -0.079 0.000 1.012 70 T CA -0.476 61.583 62.100 -0.067 0.000 0.901 70 T CB -0.215 68.616 68.868 -0.062 0.000 1.070 70 T HN 0.515 nan 8.240 nan 0.000 0.561 71 N N 0.514 119.196 118.700 -0.030 0.000 2.378 71 N HA 0.123 4.863 4.740 -0.000 0.000 0.243 71 N C -0.491 175.060 175.510 0.069 0.000 1.137 71 N CA -0.439 52.637 53.050 0.044 0.000 0.862 71 N CB -0.621 37.918 38.487 0.087 0.000 1.116 71 N HN 0.280 nan 8.380 nan 0.000 0.499 72 c N 0.583 119.120 118.600 -0.104 0.000 2.391 72 c HA 0.582 5.152 4.570 -0.000 0.000 0.339 72 c C -0.679 173.179 174.090 -0.386 0.000 1.205 72 c CA -0.417 55.861 56.329 -0.085 0.000 1.937 72 c CB -0.149 42.316 42.510 -0.074 0.000 2.341 72 c HN 0.403 nan 8.230 nan 0.000 0.516 73 Y N 0.931 121.204 120.300 -0.045 0.000 2.477 73 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 73 Y C -0.023 175.843 175.900 -0.057 0.000 0.981 73 Y CA -0.449 57.626 58.100 -0.042 0.000 1.033 73 Y CB 1.269 39.712 38.460 -0.029 0.000 1.245 73 Y HN 0.619 nan 8.280 nan 0.000 0.455 74 Q N 2.149 121.977 119.800 0.046 0.000 2.312 74 Q HA 0.528 4.868 4.340 -0.000 0.000 0.263 74 Q C -0.686 175.362 176.000 0.081 0.000 0.995 74 Q CA -0.907 54.912 55.803 0.026 0.000 0.853 74 Q CB 1.461 30.179 28.738 -0.034 0.000 1.300 74 Q HN 0.805 nan 8.270 nan 0.000 0.448 75 S N 2.597 118.362 115.700 0.108 0.000 2.562 75 S HA 0.041 4.511 4.470 -0.000 0.000 0.281 75 S C 0.816 175.541 174.600 0.209 0.000 1.333 75 S CA 0.028 58.310 58.200 0.137 0.000 1.052 75 S CB 1.056 64.324 63.200 0.114 0.000 0.884 75 S HN 0.860 nan 8.310 nan 0.000 0.506 76 K N 2.096 122.584 120.400 0.147 0.000 2.097 76 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 76 K C 0.455 177.194 176.600 0.232 0.000 1.050 76 K CA 0.908 57.283 56.287 0.148 0.000 0.938 76 K CB -0.292 32.258 32.500 0.084 0.000 0.718 76 K HN 0.504 nan 8.250 nan 0.000 0.442 77 S N 0.977 116.761 115.700 0.139 0.000 2.722 77 S HA 0.244 4.714 4.470 -0.000 0.000 0.292 77 S C -0.181 174.295 174.600 -0.206 0.000 1.135 77 S CA -0.695 57.518 58.200 0.022 0.000 1.003 77 S CB 1.582 64.781 63.200 -0.001 0.000 1.067 77 S HN 0.441 nan 8.310 nan 0.000 0.546 78 T N -0.410 113.928 114.554 -0.359 0.000 2.849 78 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 78 T C -0.256 174.347 174.700 -0.162 0.000 1.004 78 T CA -0.632 61.208 62.100 -0.434 0.000 1.021 78 T CB 0.127 68.798 68.868 -0.328 0.000 1.013 78 T HN 0.510 nan 8.240 nan 0.000 0.527 79 M N 0.623 120.166 119.600 -0.096 0.000 2.550 79 M HA 0.411 4.891 4.480 -0.000 0.000 0.292 79 M C -0.371 175.936 176.300 0.012 0.000 1.221 79 M CA -0.901 54.388 55.300 -0.018 0.000 0.873 79 M CB 2.878 35.487 32.600 0.016 0.000 1.727 79 M HN 0.515 nan 8.290 nan 0.000 0.459 80 R N 2.643 123.169 120.500 0.044 0.000 2.248 80 R HA 0.588 4.928 4.340 -0.000 0.000 0.328 80 R C -0.697 175.690 176.300 0.146 0.000 1.067 80 R CA -0.045 56.108 56.100 0.087 0.000 0.924 80 R CB -0.071 30.289 30.300 0.100 0.000 1.013 80 R HN 0.639 nan 8.270 nan 0.000 0.454 81 I N -1.786 118.860 120.570 0.127 0.000 2.969 81 I HA 0.543 4.713 4.170 -0.000 0.000 0.307 81 I C -0.792 175.398 176.117 0.121 0.000 1.149 81 I CA -0.879 60.462 61.300 0.068 0.000 1.008 81 I CB 2.852 40.859 38.000 0.012 0.000 1.232 81 I HN 0.197 nan 8.210 nan 0.000 0.435 82 T N 2.366 116.993 114.554 0.122 0.000 2.809 82 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 82 T C -0.914 173.852 174.700 0.111 0.000 0.992 82 T CA -0.285 61.923 62.100 0.181 0.000 0.957 82 T CB 0.960 70.022 68.868 0.323 0.000 0.942 82 T HN 0.666 nan 8.240 nan 0.000 0.439 83 D N 2.206 122.647 120.400 0.070 0.000 2.225 83 D HA 0.280 4.920 4.640 -0.000 0.000 0.248 83 D C -0.764 175.590 176.300 0.090 0.000 1.096 83 D CA -0.328 53.687 54.000 0.025 0.000 0.863 83 D CB 0.958 41.776 40.800 0.030 0.000 1.156 83 D HN 0.463 nan 8.370 nan 0.000 0.450 84 c N 4.492 123.128 118.600 0.061 0.000 2.322 84 c HA 0.557 5.127 4.570 -0.000 0.000 0.324 84 c C 0.105 174.295 174.090 0.167 0.000 1.249 84 c CA -0.779 55.621 56.329 0.119 0.000 1.453 84 c CB 0.496 43.012 42.510 0.009 0.000 2.145 84 c HN 0.625 nan 8.230 nan 0.000 0.466 85 R N 1.996 122.660 120.500 0.274 0.000 2.575 85 R HA 0.326 4.666 4.340 -0.000 0.000 0.293 85 R C -0.422 176.029 176.300 0.251 0.000 0.983 85 R CA -0.324 55.923 56.100 0.246 0.000 0.887 85 R CB 1.018 31.394 30.300 0.127 0.000 1.184 85 R HN 0.804 nan 8.270 nan 0.000 0.445 86 E N 1.803 122.080 120.200 0.130 0.000 2.502 86 E HA -0.052 4.298 4.350 -0.000 0.000 0.261 86 E C -0.014 176.525 176.600 -0.102 0.000 0.974 86 E CA 0.771 57.041 56.400 -0.218 0.000 0.936 86 E CB 0.695 30.280 29.700 -0.192 0.000 0.926 86 E HN 0.648 nan 8.360 nan 0.000 0.459 87 T N -0.048 114.424 114.554 -0.137 0.000 2.788 87 T HA 0.216 4.565 4.350 -0.000 0.000 0.280 87 T C 1.415 176.082 174.700 -0.055 0.000 0.984 87 T CA -0.405 61.659 62.100 -0.061 0.000 0.972 87 T CB 1.342 70.179 68.868 -0.051 0.000 1.039 87 T HN 0.481 nan 8.240 nan 0.000 0.530 88 G N 0.501 109.283 108.800 -0.029 0.000 2.469 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 88 G C 1.555 176.437 174.900 -0.030 0.000 1.150 88 G CA 0.956 46.042 45.100 -0.023 0.000 0.763 88 G HN 0.979 nan 8.290 nan 0.000 0.561 89 S N -0.436 115.243 115.700 -0.035 0.000 2.575 89 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 89 S C 1.044 175.612 174.600 -0.053 0.000 0.966 89 S CA 0.287 58.466 58.200 -0.036 0.000 0.911 89 S CB 0.187 63.370 63.200 -0.029 0.000 0.780 89 S HN 0.217 nan 8.310 nan 0.000 0.514 90 S N 2.066 117.717 115.700 -0.082 0.000 2.546 90 S HA 0.250 4.720 4.470 -0.000 0.000 0.290 90 S C -0.379 174.180 174.600 -0.070 0.000 1.262 90 S CA -0.047 58.082 58.200 -0.118 0.000 1.083 90 S CB -0.018 63.054 63.200 -0.214 0.000 0.859 90 S HN 0.536 nan 8.310 nan 0.000 0.495 91 K N 3.946 124.316 120.400 -0.051 0.000 2.588 91 K HA 0.137 4.457 4.320 -0.000 0.000 0.250 91 K C -1.512 175.091 176.600 0.005 0.000 0.972 91 K CA -0.706 55.578 56.287 -0.004 0.000 0.821 91 K CB 1.017 33.514 32.500 -0.004 0.000 1.249 91 K HN 0.703 nan 8.250 nan 0.000 0.442 92 Y N 5.493 125.778 120.300 -0.025 0.000 2.811 92 Y HA -0.031 4.519 4.550 -0.000 0.000 0.334 92 Y C -1.264 174.633 175.900 -0.005 0.000 1.247 92 Y CA -0.438 57.657 58.100 -0.009 0.000 1.526 92 Y CB 0.768 39.229 38.460 0.001 0.000 1.284 92 Y HN 0.504 nan 8.280 nan 0.000 0.586 93 P HA 0.048 nan 4.420 nan 0.000 0.255 93 P C -1.038 175.994 177.300 -0.447 0.000 1.301 93 P CA 0.445 62.834 63.100 -1.184 0.000 0.817 93 P CB -0.009 31.123 31.700 -0.946 0.000 1.259 94 N N 0.047 118.600 118.700 -0.245 0.000 3.301 94 N HA 0.152 4.892 4.740 -0.000 0.000 0.289 94 N C -0.430 175.025 175.510 -0.091 0.000 1.343 94 N CA -0.401 52.571 53.050 -0.130 0.000 1.136 94 N CB -0.144 38.285 38.487 -0.096 0.000 1.402 94 N HN 0.080 nan 8.380 nan 0.000 0.516 95 c N 1.488 120.050 118.600 -0.063 0.000 2.637 95 c HA 0.606 5.176 4.570 -0.000 0.000 0.418 95 c C 0.966 174.966 174.090 -0.149 0.000 1.319 95 c CA -0.590 55.685 56.329 -0.090 0.000 1.949 95 c CB -1.042 41.510 42.510 0.069 0.000 2.639 95 c HN 0.574 nan 8.230 nan 0.000 0.594 96 A N 3.051 125.663 122.820 -0.346 0.000 2.449 96 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 96 A C -1.517 175.791 177.584 -0.460 0.000 1.048 96 A CA -0.383 51.513 52.037 -0.236 0.000 0.708 96 A CB 0.842 19.765 19.000 -0.129 0.000 1.274 96 A HN 0.789 nan 8.150 nan 0.000 0.410 97 Y N 0.587 120.907 120.300 0.033 0.000 2.512 97 Y HA 0.534 5.084 4.550 -0.000 0.000 0.348 97 Y C 0.205 176.135 175.900 0.049 0.000 0.990 97 Y CA -0.690 57.436 58.100 0.044 0.000 1.033 97 Y CB 2.225 40.719 38.460 0.058 0.000 1.259 97 Y HN 0.657 nan 8.280 nan 0.000 0.461 98 K N 1.392 121.917 120.400 0.207 0.000 2.156 98 K HA 0.492 4.812 4.320 -0.000 0.000 0.271 98 K C -1.076 175.628 176.600 0.172 0.000 0.995 98 K CA -0.312 56.062 56.287 0.145 0.000 0.890 98 K CB 1.103 33.661 32.500 0.095 0.000 1.073 98 K HN 0.757 nan 8.250 nan 0.000 0.454 99 T N 2.668 117.311 114.554 0.148 0.000 2.767 99 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 99 T C -0.801 173.961 174.700 0.103 0.000 0.973 99 T CA -0.311 61.883 62.100 0.156 0.000 0.996 99 T CB 1.275 70.243 68.868 0.168 0.000 0.927 99 T HN 0.465 nan 8.240 nan 0.000 0.456 100 T N 4.445 119.056 114.554 0.096 0.000 2.840 100 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 100 T C -0.416 174.316 174.700 0.053 0.000 0.991 100 T CA -0.778 61.359 62.100 0.063 0.000 0.964 100 T CB 1.256 70.160 68.868 0.060 0.000 0.954 100 T HN 0.478 nan 8.240 nan 0.000 0.438 101 Q N 2.452 122.267 119.800 0.026 0.000 2.303 101 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 101 Q C -0.119 175.892 176.000 0.018 0.000 0.941 101 Q CA -0.793 55.017 55.803 0.012 0.000 0.931 101 Q CB 1.748 30.465 28.738 -0.035 0.000 1.215 101 Q HN 0.624 nan 8.270 nan 0.000 0.437 102 V N -0.867 119.066 119.914 0.032 0.000 3.167 102 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 102 V C -1.076 175.035 176.094 0.028 0.000 1.207 102 V CA -1.108 61.209 62.300 0.028 0.000 1.059 102 V CB 2.520 34.366 31.823 0.037 0.000 1.079 102 V HN 0.707 nan 8.190 nan 0.000 0.446 103 E N 1.058 121.268 120.200 0.016 0.000 2.267 103 E HA 0.610 4.960 4.350 -0.000 0.000 0.248 103 E C -1.187 175.403 176.600 -0.018 0.000 0.899 103 E CA -0.578 55.821 56.400 -0.003 0.000 0.764 103 E CB 2.063 31.754 29.700 -0.016 0.000 1.227 103 E HN 0.646 nan 8.360 nan 0.000 0.421 104 K N 0.879 121.267 120.400 -0.020 0.000 2.469 104 K HA 0.417 4.737 4.320 -0.000 0.000 0.268 104 K C -0.697 175.858 176.600 -0.075 0.000 1.027 104 K CA -0.959 55.318 56.287 -0.018 0.000 0.893 104 K CB 1.777 34.320 32.500 0.071 0.000 1.460 104 K HN 0.390 nan 8.250 nan 0.000 0.449 105 H N 1.249 120.343 119.070 0.039 0.000 2.562 105 H HA 0.264 4.820 4.556 -0.000 0.000 0.352 105 H C -0.072 175.271 175.328 0.024 0.000 1.125 105 H CA -0.089 55.976 56.048 0.027 0.000 1.379 105 H CB 0.816 30.584 29.762 0.009 0.000 1.464 105 H HN 0.457 nan 8.280 nan 0.000 0.563 106 I N 0.205 120.843 120.570 0.112 0.000 2.525 106 I HA 0.494 4.664 4.170 -0.000 0.000 0.301 106 I C -0.569 175.475 176.117 -0.121 0.000 0.992 106 I CA -0.892 60.404 61.300 -0.006 0.000 1.162 106 I CB 1.554 39.592 38.000 0.064 0.000 1.332 106 I HN 0.316 nan 8.210 nan 0.000 0.458 107 I N 6.366 126.735 120.570 -0.336 0.000 2.382 107 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 107 I C -0.288 175.558 176.117 -0.452 0.000 1.002 107 I CA -0.884 60.249 61.300 -0.279 0.000 1.135 107 I CB 1.837 39.709 38.000 -0.213 0.000 1.288 107 I HN 0.545 nan 8.210 nan 0.000 0.448 108 V N 2.685 122.461 119.914 -0.231 0.000 2.960 108 V HA 0.922 5.042 4.120 -0.000 0.000 0.315 108 V C -0.031 176.070 176.094 0.010 0.000 1.087 108 V CA -0.836 61.349 62.300 -0.191 0.000 0.982 108 V CB 1.742 33.507 31.823 -0.096 0.000 1.039 108 V HN 0.724 nan 8.190 nan 0.000 0.437 109 A N 1.421 124.297 122.820 0.093 0.000 2.290 109 A HA 0.730 5.050 4.320 -0.000 0.000 0.310 109 A C -0.127 177.544 177.584 0.145 0.000 1.202 109 A CA -0.329 51.815 52.037 0.178 0.000 0.837 109 A CB 0.382 19.544 19.000 0.270 0.000 1.139 109 A HN 1.091 nan 8.150 nan 0.000 0.509 110 c N 1.582 120.280 118.600 0.164 0.000 2.411 110 c HA 0.950 5.520 4.570 -0.000 0.000 0.330 110 c C 0.874 175.004 174.090 0.067 0.000 1.224 110 c CA 0.033 56.412 56.329 0.084 0.000 1.770 110 c CB 0.940 43.446 42.510 -0.007 0.000 2.297 110 c HN 1.165 nan 8.230 nan 0.000 0.507 111 G N 0.438 109.258 108.800 0.033 0.000 2.684 111 G HA2 0.795 4.755 3.960 -0.000 0.000 0.290 111 G HA3 0.795 4.755 3.960 -0.000 0.000 0.290 111 G C -0.474 174.432 174.900 0.009 0.000 1.425 111 G CA 0.383 45.499 45.100 0.026 0.000 0.822 111 G HN 1.747 nan 8.290 nan 0.000 0.482 112 G N -0.715 108.090 108.800 0.008 0.000 2.757 112 G HA2 0.298 4.258 3.960 -0.000 0.000 0.638 112 G HA3 0.298 4.258 3.960 -0.000 0.000 0.638 112 G C -0.477 174.420 174.900 -0.005 0.000 1.344 112 G CA 0.162 45.263 45.100 0.002 0.000 0.855 112 G HN 1.227 nan 8.290 nan 0.000 0.537 113 K N 0.791 121.187 120.400 -0.006 0.000 2.601 113 K HA 0.548 4.868 4.320 -0.000 0.000 0.249 113 K C -1.822 174.772 176.600 -0.010 0.000 0.966 113 K CA -1.249 55.033 56.287 -0.009 0.000 0.827 113 K CB 1.362 33.858 32.500 -0.006 0.000 1.178 113 K HN 0.733 nan 8.250 nan 0.000 0.437 114 P HA 0.034 nan 4.420 nan 0.000 0.269 114 P C -0.538 176.744 177.300 -0.030 0.000 1.215 114 P CA -0.438 62.648 63.100 -0.023 0.000 0.780 114 P CB 1.184 32.870 31.700 -0.023 0.000 0.898 115 S N 0.290 115.962 115.700 -0.047 0.000 2.515 115 S HA 0.309 4.779 4.470 -0.000 0.000 0.285 115 S C 0.150 174.707 174.600 -0.070 0.000 1.265 115 S CA -0.555 57.605 58.200 -0.065 0.000 1.079 115 S CB -0.728 62.404 63.200 -0.113 0.000 0.877 115 S HN 0.392 nan 8.310 nan 0.000 0.493 116 V N 3.498 123.385 119.914 -0.045 0.000 3.078 116 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 116 V C -2.992 173.095 176.094 -0.013 0.000 1.138 116 V CA -2.991 59.289 62.300 -0.033 0.000 1.007 116 V CB 1.272 33.087 31.823 -0.014 0.000 1.045 116 V HN 0.526 nan 8.190 nan 0.000 0.432 117 P HA 0.265 nan 4.420 nan 0.000 0.267 117 P C 0.484 177.811 177.300 0.044 0.000 1.205 117 P CA 0.307 63.422 63.100 0.025 0.000 0.765 117 P CB 0.938 32.654 31.700 0.027 0.000 0.828 118 V N -0.251 119.707 119.914 0.073 0.000 3.451 118 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 118 V C -0.021 176.167 176.094 0.156 0.000 1.502 118 V CA 0.175 62.528 62.300 0.088 0.000 1.026 118 V CB -0.845 31.021 31.823 0.071 0.000 0.840 118 V HN 0.653 nan 8.190 nan 0.000 0.437 119 H N -0.503 118.589 119.070 0.038 0.000 3.112 119 H HA 0.569 5.125 4.556 -0.000 0.000 0.347 119 H C -2.126 173.244 175.328 0.070 0.000 1.188 119 H CA -0.764 55.315 56.048 0.052 0.000 1.240 119 H CB 1.688 31.468 29.762 0.029 0.000 1.920 119 H HN 0.098 nan 8.280 nan 0.000 0.535 120 F N 4.294 123.879 119.950 -0.610 0.000 2.411 120 F HA 0.249 4.776 4.527 -0.000 0.000 0.355 120 F C 0.412 175.674 175.800 -0.897 0.000 1.117 120 F CA -0.122 57.553 58.000 -0.542 0.000 1.139 120 F CB 1.158 39.975 39.000 -0.306 0.000 1.120 120 F HN 0.817 nan 8.300 nan 0.000 0.493 121 D N 3.472 123.314 120.400 -0.931 0.000 2.290 121 D HA 0.408 5.048 4.640 -0.000 0.000 0.224 121 D C -0.107 176.054 176.300 -0.232 0.000 0.967 121 D CA 1.265 55.008 54.000 -0.428 0.000 0.893 121 D CB 0.472 41.157 40.800 -0.191 0.000 1.037 121 D HN 0.643 nan 8.370 nan 0.000 0.477 122 A N -1.278 121.267 122.820 -0.458 0.000 2.410 122 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 122 A C -1.513 175.983 177.584 -0.147 0.000 1.077 122 A CA -0.156 51.820 52.037 -0.102 0.000 0.610 122 A CB 0.568 19.546 19.000 -0.035 0.000 1.371 122 A HN 0.250 nan 8.150 nan 0.000 0.510 123 S N -0.999 114.747 115.700 0.076 0.000 2.546 123 S HA 0.849 5.319 4.470 -0.000 0.000 0.274 123 S C -0.855 173.799 174.600 0.089 0.000 1.121 123 S CA -0.077 58.191 58.200 0.113 0.000 0.887 123 S CB 1.173 64.508 63.200 0.225 0.000 1.094 123 S HN 2.352 nan 8.310 nan 0.000 0.474 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.846 31.823 0.038 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556