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 1fun_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 T N -2.201 112.383 114.554 0.050 0.000 2.975 2 T HA 0.443 4.793 4.350 0.000 0.000 0.257 2 T C 0.308 175.066 174.700 0.098 0.000 1.003 2 T CA 0.531 62.674 62.100 0.071 0.000 0.932 2 T CB -0.018 68.890 68.868 0.066 0.000 1.087 2 T HN 0.566 nan 8.240 nan 0.000 0.512 3 K N 0.618 121.069 120.400 0.085 0.000 2.535 3 K HA 0.748 5.068 4.320 0.000 0.000 0.251 3 K C -1.727 174.918 176.600 0.074 0.000 0.942 3 K CA -0.624 55.724 56.287 0.102 0.000 0.798 3 K CB 2.576 35.139 32.500 0.105 0.000 1.267 3 K HN 0.269 nan 8.250 nan 0.000 0.434 4 A N 1.784 124.663 122.820 0.098 0.000 2.515 4 A HA 0.818 5.138 4.320 0.000 0.000 0.296 4 A C -1.678 175.986 177.584 0.133 0.000 1.094 4 A CA -0.700 51.386 52.037 0.081 0.000 0.718 4 A CB 2.053 21.063 19.000 0.017 0.000 1.307 4 A HN 0.394 nan 8.150 nan 0.000 0.408 5 V N -0.234 119.739 119.914 0.098 0.000 2.925 5 V HA 0.878 4.998 4.120 0.000 0.000 0.311 5 V C -0.750 175.403 176.094 0.099 0.000 1.104 5 V CA 0.145 62.490 62.300 0.074 0.000 0.954 5 V CB 1.943 33.758 31.823 -0.013 0.000 1.022 5 V HN 2.083 nan 8.190 nan 0.000 0.427 6 A N 4.905 127.787 122.820 0.103 0.000 2.359 6 A HA 0.802 5.122 4.320 0.000 0.000 0.303 6 A C -1.310 176.293 177.584 0.031 0.000 1.066 6 A CA -0.487 51.603 52.037 0.088 0.000 0.730 6 A CB 1.900 21.007 19.000 0.179 0.000 1.211 6 A HN 1.061 nan 8.150 nan 0.000 0.439 7 V N 4.179 124.101 119.914 0.013 0.000 2.333 7 V HA 0.253 4.373 4.120 0.000 0.000 0.274 7 V C -0.049 176.045 176.094 0.000 0.000 1.028 7 V CA -0.202 62.097 62.300 -0.001 0.000 0.851 7 V CB 0.860 32.678 31.823 -0.008 0.000 1.000 7 V HN 0.746 nan 8.190 nan 0.000 0.456 8 L N 6.128 127.352 121.223 0.003 0.000 2.315 8 L HA 0.450 4.790 4.340 0.000 0.000 0.283 8 L C 0.314 177.176 176.870 -0.013 0.000 1.089 8 L CA 0.121 54.960 54.840 -0.001 0.000 0.833 8 L CB 0.381 42.449 42.059 0.014 0.000 1.170 8 L HN 0.585 nan 8.230 nan 0.000 0.442 9 K N 1.722 122.110 120.400 -0.019 0.000 2.400 9 K HA 0.863 5.183 4.320 0.000 0.000 0.246 9 K C -0.139 176.444 176.600 -0.028 0.000 0.995 9 K CA -0.700 55.574 56.287 -0.022 0.000 0.840 9 K CB 2.573 35.062 32.500 -0.019 0.000 1.293 9 K HN 0.683 nan 8.250 nan 0.000 0.445 10 G N -0.229 108.555 108.800 -0.027 0.000 2.650 10 G HA2 0.114 4.074 3.960 0.000 0.000 0.310 10 G HA3 0.114 4.074 3.960 0.000 0.000 0.310 10 G C -0.711 174.175 174.900 -0.023 0.000 1.270 10 G CA -0.377 44.704 45.100 -0.031 0.000 0.810 10 G HN 0.501 nan 8.290 nan 0.000 0.493 11 D N -0.220 120.167 120.400 -0.022 0.000 2.201 11 D HA 0.134 4.775 4.640 0.000 0.000 0.209 11 D C 1.839 178.132 176.300 -0.013 0.000 0.961 11 D CA 1.149 55.140 54.000 -0.015 0.000 0.861 11 D CB -0.193 40.600 40.800 -0.012 0.000 0.997 11 D HN 0.477 nan 8.370 nan 0.000 0.486 12 G N 1.321 110.113 108.800 -0.013 0.000 2.485 12 G HA2 0.154 4.114 3.960 0.000 0.000 0.260 12 G HA3 0.154 4.114 3.960 0.000 0.000 0.260 12 G C -1.397 173.495 174.900 -0.013 0.000 1.459 12 G CA -0.280 44.814 45.100 -0.010 0.000 1.060 12 G HN 0.029 nan 8.290 nan 0.000 0.546 13 P HA 0.084 nan 4.420 nan 0.000 0.245 13 P C 0.323 177.609 177.300 -0.023 0.000 1.206 13 P CA -0.046 63.045 63.100 -0.016 0.000 0.781 13 P CB 0.150 31.843 31.700 -0.012 0.000 0.994 14 V N 2.585 122.481 119.914 -0.029 0.000 2.485 14 V HA 0.044 4.164 4.120 0.000 0.000 0.287 14 V C 0.527 176.599 176.094 -0.036 0.000 1.022 14 V CA 0.696 62.971 62.300 -0.042 0.000 1.067 14 V CB -0.513 31.279 31.823 -0.051 0.000 0.967 14 V HN 0.368 nan 8.190 nan 0.000 0.479 15 Q N 4.046 123.824 119.800 -0.037 0.000 2.472 15 Q HA 0.834 5.174 4.340 0.000 0.000 0.281 15 Q C -0.637 175.345 176.000 -0.031 0.000 0.997 15 Q CA -0.582 55.204 55.803 -0.029 0.000 0.828 15 Q CB 2.387 31.111 28.738 -0.023 0.000 1.443 15 Q HN 0.835 nan 8.270 nan 0.000 0.390 16 G N 0.587 109.372 108.800 -0.025 0.000 2.441 16 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 16 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 16 G C -1.831 173.053 174.900 -0.027 0.000 1.393 16 G CA -0.841 44.241 45.100 -0.030 0.000 0.796 16 G HN 0.603 nan 8.290 nan 0.000 0.494 17 I N 0.761 121.304 120.570 -0.045 0.000 2.499 17 I HA 0.424 4.594 4.170 0.000 0.000 0.288 17 I C -0.983 175.060 176.117 -0.124 0.000 1.048 17 I CA -0.821 60.439 61.300 -0.066 0.000 1.062 17 I CB 2.020 39.980 38.000 -0.067 0.000 1.238 17 I HN 0.161 nan 8.210 nan 0.000 0.426 18 I N 5.702 126.186 120.570 -0.143 0.000 2.436 18 I HA 0.380 4.550 4.170 0.000 0.000 0.289 18 I C -0.397 175.447 176.117 -0.455 0.000 1.010 18 I CA -0.642 60.484 61.300 -0.289 0.000 1.098 18 I CB 1.660 39.567 38.000 -0.155 0.000 1.266 18 I HN 0.527 nan 8.210 nan 0.000 0.434 19 N N 5.849 124.077 118.700 -0.787 0.000 2.456 19 N HA 0.572 5.312 4.740 0.000 0.000 0.296 19 N C -1.269 173.679 175.510 -0.937 0.000 1.102 19 N CA -0.284 52.237 53.050 -0.882 0.000 0.924 19 N CB 2.227 39.773 38.487 -1.568 0.000 1.186 19 N HN 0.239 nan 8.380 nan 0.000 0.492 20 F N 0.288 120.040 119.950 -0.331 0.000 2.529 20 F HA 0.331 4.858 4.527 0.000 0.000 0.320 20 F C 0.414 176.216 175.800 0.003 0.000 1.118 20 F CA -0.722 57.217 58.000 -0.101 0.000 0.915 20 F CB 2.044 41.019 39.000 -0.042 0.000 1.161 20 F HN 0.338 nan 8.300 nan 0.000 0.445 21 E N 2.592 122.983 120.200 0.319 0.000 2.256 21 E HA 0.356 4.706 4.350 0.000 0.000 0.268 21 E C -1.650 175.094 176.600 0.239 0.000 0.877 21 E CA -0.721 55.864 56.400 0.308 0.000 0.757 21 E CB 1.925 31.910 29.700 0.475 0.000 1.183 21 E HN 0.692 nan 8.360 nan 0.000 0.418 22 Q N 4.198 124.101 119.800 0.172 0.000 2.337 22 Q HA 0.247 4.587 4.340 0.000 0.000 0.260 22 Q C -0.156 175.903 176.000 0.099 0.000 0.982 22 Q CA -0.385 55.496 55.803 0.129 0.000 0.734 22 Q CB 1.130 29.934 28.738 0.110 0.000 1.272 22 Q HN 0.558 nan 8.270 nan 0.000 0.461 23 K N 1.669 122.121 120.400 0.086 0.000 2.147 23 K HA -0.106 4.214 4.320 0.000 0.000 0.205 23 K C -0.220 176.410 176.600 0.051 0.000 1.049 23 K CA 1.317 57.642 56.287 0.064 0.000 0.936 23 K CB 0.247 32.779 32.500 0.052 0.000 0.722 23 K HN 0.629 nan 8.250 nan 0.000 0.446 24 E N -1.154 119.075 120.200 0.049 0.000 2.388 24 E HA 0.074 4.424 4.350 0.000 0.000 0.289 24 E C 0.193 176.816 176.600 0.039 0.000 0.944 24 E CA -0.100 56.324 56.400 0.038 0.000 0.792 24 E CB 1.461 31.179 29.700 0.031 0.000 1.239 24 E HN -0.007 nan 8.360 nan 0.000 0.412 25 S N 3.938 119.658 115.700 0.033 0.000 2.444 25 S HA -0.444 4.026 4.470 0.000 0.000 0.274 25 S C 1.498 176.116 174.600 0.031 0.000 1.130 25 S CA 2.519 60.736 58.200 0.029 0.000 1.243 25 S CB -1.242 61.969 63.200 0.018 0.000 1.166 25 S HN 0.823 nan 8.310 nan 0.000 0.439 26 N N 3.448 122.163 118.700 0.025 0.000 2.309 26 N HA 0.057 4.797 4.740 0.000 0.000 0.182 26 N C 1.108 176.640 175.510 0.036 0.000 1.018 26 N CA 1.044 54.108 53.050 0.024 0.000 0.876 26 N CB -1.640 36.857 38.487 0.017 0.000 0.972 26 N HN 0.704 nan 8.380 nan 0.000 0.434 27 G N 2.051 110.875 108.800 0.041 0.000 2.664 27 G HA2 0.231 4.191 3.960 0.000 0.000 0.242 27 G HA3 0.231 4.191 3.960 0.000 0.000 0.242 27 G C -2.384 172.555 174.900 0.066 0.000 1.225 27 G CA -0.690 44.440 45.100 0.050 0.000 0.849 27 G HN 0.222 nan 8.290 nan 0.000 0.581 28 P HA 0.243 nan 4.420 nan 0.000 0.278 28 P C -0.435 176.932 177.300 0.110 0.000 1.238 28 P CA -0.326 62.825 63.100 0.085 0.000 0.794 28 P CB 1.557 33.301 31.700 0.073 0.000 0.955 29 V N 3.719 123.717 119.914 0.140 0.000 2.465 29 V HA 0.239 4.359 4.120 0.000 0.000 0.279 29 V C 0.762 176.982 176.094 0.210 0.000 1.045 29 V CA -0.374 62.040 62.300 0.190 0.000 0.938 29 V CB 0.693 32.655 31.823 0.231 0.000 0.986 29 V HN 0.451 nan 8.190 nan 0.000 0.467 30 K N 3.358 123.901 120.400 0.240 0.000 2.211 30 K HA 0.625 4.945 4.320 0.000 0.000 0.275 30 K C -1.058 175.714 176.600 0.287 0.000 1.024 30 K CA -0.466 55.975 56.287 0.257 0.000 0.887 30 K CB 1.834 34.492 32.500 0.264 0.000 1.084 30 K HN 0.470 nan 8.250 nan 0.000 0.463 31 V N 4.183 124.211 119.914 0.190 0.000 2.357 31 V HA 0.457 4.577 4.120 0.000 0.000 0.284 31 V C -1.065 175.069 176.094 0.066 0.000 1.018 31 V CA -0.739 61.526 62.300 -0.059 0.000 0.841 31 V CB 0.228 32.031 31.823 -0.033 0.000 0.991 31 V HN 0.864 nan 8.190 nan 0.000 0.437 32 W N 4.237 125.424 121.300 -0.188 0.000 3.138 32 W HA 0.931 5.591 4.660 0.000 0.000 0.331 32 W C -0.182 176.258 176.519 -0.131 0.000 1.166 32 W CA -0.257 57.012 57.345 -0.128 0.000 1.212 32 W CB 1.517 30.930 29.460 -0.077 0.000 1.399 32 W HN 0.912 nan 8.180 nan 0.000 0.514 33 G N 0.925 109.703 108.800 -0.037 0.000 2.335 33 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 33 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 33 G C -1.705 173.169 174.900 -0.044 0.000 1.261 33 G CA -0.796 44.242 45.100 -0.104 0.000 0.871 33 G HN 0.683 nan 8.290 nan 0.000 0.491 34 S N -0.813 114.851 115.700 -0.059 0.000 2.548 34 S HA 0.806 5.276 4.470 0.000 0.000 0.286 34 S C -0.784 173.776 174.600 -0.067 0.000 1.098 34 S CA -0.485 57.682 58.200 -0.054 0.000 0.930 34 S CB 1.377 64.561 63.200 -0.026 0.000 1.070 34 S HN 0.612 nan 8.310 nan 0.000 0.480 35 I N 2.675 123.196 120.570 -0.080 0.000 2.569 35 I HA 0.491 4.661 4.170 0.000 0.000 0.290 35 I C -0.894 175.175 176.117 -0.080 0.000 1.088 35 I CA -0.978 60.274 61.300 -0.080 0.000 1.047 35 I CB 1.904 39.843 38.000 -0.102 0.000 1.237 35 I HN 0.272 nan 8.210 nan 0.000 0.421 36 K N 3.330 123.691 120.400 -0.064 0.000 2.267 36 K HA 0.710 5.030 4.320 0.000 0.000 0.246 36 K C 0.500 177.065 176.600 -0.059 0.000 0.954 36 K CA -0.766 55.488 56.287 -0.056 0.000 0.824 36 K CB 1.829 34.307 32.500 -0.037 0.000 1.167 36 K HN 0.912 nan 8.250 nan 0.000 0.431 37 G N 0.753 109.523 108.800 -0.051 0.000 2.130 37 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 37 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 37 G C -0.373 174.492 174.900 -0.059 0.000 0.999 37 G CA -0.211 44.862 45.100 -0.043 0.000 0.686 37 G HN 0.330 nan 8.290 nan 0.000 0.515 38 L N 1.203 122.372 121.223 -0.090 0.000 2.334 38 L HA 0.676 5.016 4.340 0.000 0.000 0.272 38 L C 1.348 178.220 176.870 0.002 0.000 1.020 38 L CA -0.582 54.175 54.840 -0.138 0.000 0.812 38 L CB 1.666 43.469 42.059 -0.425 0.000 1.264 38 L HN 0.334 nan 8.230 nan 0.000 0.439 39 T N -1.637 112.995 114.554 0.129 0.000 2.926 39 T HA 0.159 4.509 4.350 0.000 0.000 0.307 39 T C 0.037 174.869 174.700 0.220 0.000 1.059 39 T CA -0.844 61.349 62.100 0.155 0.000 1.122 39 T CB 0.626 69.593 68.868 0.164 0.000 0.972 39 T HN 0.685 nan 8.240 nan 0.000 0.545 40 E N 1.497 121.768 120.200 0.118 0.000 2.398 40 E HA 0.489 4.839 4.350 0.000 0.000 0.263 40 E C 0.670 177.330 176.600 0.100 0.000 1.046 40 E CA -0.556 55.907 56.400 0.106 0.000 0.908 40 E CB -0.070 29.661 29.700 0.051 0.000 0.963 40 E HN 1.238 nan 8.360 nan 0.000 0.431 41 G N 1.182 110.034 108.800 0.086 0.000 2.331 41 G HA2 -0.045 3.915 3.960 0.000 0.000 0.479 41 G HA3 -0.045 3.915 3.960 0.000 0.000 0.479 41 G C -0.983 173.919 174.900 0.003 0.000 1.262 41 G CA -0.628 44.475 45.100 0.005 0.000 1.029 41 G HN 0.530 nan 8.290 nan 0.000 0.487 42 L N 1.164 122.325 121.223 -0.104 0.000 2.375 42 L HA 0.626 4.966 4.340 0.000 0.000 0.271 42 L C 0.142 176.845 176.870 -0.279 0.000 1.107 42 L CA -0.747 54.050 54.840 -0.073 0.000 0.806 42 L CB 1.226 43.264 42.059 -0.035 0.000 1.146 42 L HN 0.584 nan 8.230 nan 0.000 0.447 43 H N 1.131 120.222 119.070 0.035 0.000 2.856 43 H HA 0.209 4.765 4.556 -0.000 0.000 0.355 43 H C -0.142 175.235 175.328 0.083 0.000 1.079 43 H CA -0.733 55.354 56.048 0.065 0.000 1.240 43 H CB 2.010 31.805 29.762 0.054 0.000 1.701 43 H HN 0.766 nan 8.280 nan 0.000 0.527 44 G N 1.422 110.331 108.800 0.182 0.000 2.414 44 G HA2 0.188 4.148 3.960 0.000 0.000 0.236 44 G HA3 0.188 4.148 3.960 0.000 0.000 0.236 44 G C -1.004 173.901 174.900 0.008 0.000 1.293 44 G CA 0.212 45.305 45.100 -0.011 0.000 0.869 44 G HN 0.350 nan 8.290 nan 0.000 0.556 45 F N 2.200 121.920 119.950 -0.382 0.000 2.671 45 F HA 0.491 5.018 4.527 0.000 0.000 0.332 45 F C -0.248 175.497 175.800 -0.092 0.000 1.189 45 F CA -0.961 56.955 58.000 -0.141 0.000 0.988 45 F CB 1.157 40.160 39.000 0.006 0.000 1.258 45 F HN 0.654 nan 8.300 nan 0.000 0.471 46 H N 2.544 121.582 119.070 -0.054 0.000 2.985 46 H HA 0.691 5.247 4.556 0.000 0.000 0.360 46 H C -1.423 173.858 175.328 -0.078 0.000 1.221 46 H CA -1.499 54.480 56.048 -0.116 0.000 1.121 46 H CB 2.314 31.942 29.762 -0.223 0.000 1.854 46 H HN 0.182 nan 8.280 nan 0.000 0.551 47 V N 2.637 122.580 119.914 0.049 0.000 2.328 47 V HA 0.118 4.238 4.120 0.000 0.000 0.278 47 V C 0.078 176.227 176.094 0.091 0.000 1.021 47 V CA -0.494 61.838 62.300 0.052 0.000 0.838 47 V CB 0.267 32.098 31.823 0.014 0.000 0.999 47 V HN 0.698 nan 8.190 nan 0.000 0.447 48 H N 2.494 121.565 119.070 0.001 0.000 2.546 48 H HA 0.162 4.718 4.556 0.000 0.000 0.365 48 H C 0.976 176.243 175.328 -0.101 0.000 1.220 48 H CA -0.089 55.972 56.048 0.021 0.000 1.386 48 H CB 1.982 31.784 29.762 0.067 0.000 1.510 48 H HN 0.739 nan 8.280 nan 0.000 0.591 49 E N 1.657 121.774 120.200 -0.138 0.000 2.023 49 E HA -0.136 4.214 4.350 0.000 0.000 0.196 49 E C -0.396 175.863 176.600 -0.568 0.000 1.003 49 E CA 1.167 57.289 56.400 -0.463 0.000 0.809 49 E CB 0.143 29.363 29.700 -0.800 0.000 0.755 49 E HN 0.290 nan 8.360 nan 0.000 0.449 50 F N -0.681 119.269 119.950 0.001 0.000 2.399 50 F HA 0.427 4.954 4.527 -0.000 0.000 0.334 50 F C 1.067 176.842 175.800 -0.041 0.000 1.097 50 F CA -0.607 57.372 58.000 -0.035 0.000 1.076 50 F CB 1.522 40.514 39.000 -0.012 0.000 1.162 50 F HN -0.055 nan 8.300 nan 0.000 0.495 51 G N 0.843 109.712 108.800 0.115 0.000 3.639 51 G HA2 0.050 4.010 3.960 0.000 0.000 0.279 51 G HA3 0.050 4.010 3.960 0.000 0.000 0.279 51 G C -0.706 174.224 174.900 0.050 0.000 1.312 51 G CA -0.163 44.959 45.100 0.037 0.000 1.355 51 G HN 0.536 nan 8.290 nan 0.000 0.595 52 D N 0.207 120.663 120.400 0.093 0.000 2.329 52 D HA 0.149 4.789 4.640 0.000 0.000 0.232 52 D C 0.008 176.327 176.300 0.032 0.000 1.088 52 D CA -0.485 53.542 54.000 0.045 0.000 0.835 52 D CB 0.435 41.251 40.800 0.027 0.000 1.078 52 D HN 0.178 nan 8.370 nan 0.000 0.495 53 N N 2.357 121.061 118.700 0.007 0.000 2.598 53 N HA 0.030 4.770 4.740 0.000 0.000 0.309 53 N C 0.969 176.474 175.510 -0.008 0.000 1.645 53 N CA -0.069 52.980 53.050 -0.002 0.000 0.936 53 N CB 0.836 39.317 38.487 -0.010 0.000 1.323 53 N HN 0.420 nan 8.380 nan 0.000 0.497 54 T N -2.761 111.787 114.554 -0.010 0.000 2.904 54 T HA -0.002 4.348 4.350 0.000 0.000 0.267 54 T C 1.347 176.039 174.700 -0.013 0.000 1.059 54 T CA 0.394 62.486 62.100 -0.014 0.000 1.137 54 T CB 0.110 68.966 68.868 -0.021 0.000 0.879 54 T HN 0.117 nan 8.240 nan 0.000 0.467 55 A N 0.873 123.687 122.820 -0.010 0.000 3.106 55 A HA 0.746 5.066 4.320 0.000 0.000 0.306 55 A C 1.344 178.922 177.584 -0.009 0.000 1.192 55 A CA 0.001 52.033 52.037 -0.008 0.000 0.994 55 A CB -1.121 17.877 19.000 -0.005 0.000 1.107 55 A HN 1.039 nan 8.150 nan 0.000 0.585 56 G N -0.469 108.323 108.800 -0.013 0.000 2.583 56 G HA2 -0.382 3.578 3.960 0.000 0.000 0.292 56 G HA3 -0.382 3.578 3.960 0.000 0.000 0.292 56 G C 1.134 176.018 174.900 -0.026 0.000 1.203 56 G CA 0.372 45.460 45.100 -0.020 0.000 0.987 56 G HN 0.857 nan 8.290 nan 0.000 0.554 57 c N 1.087 119.662 118.600 -0.042 0.000 2.495 57 c HA 0.218 4.788 4.570 0.000 0.000 0.275 57 c C 3.102 177.163 174.090 -0.049 0.000 1.392 57 c CA 1.838 58.125 56.329 -0.071 0.000 1.766 57 c CB -1.392 41.045 42.510 -0.123 0.000 1.933 57 c HN 0.879 nan 8.230 nan 0.000 0.519 58 T N 1.269 115.813 114.554 -0.017 0.000 2.867 58 T HA -0.137 4.213 4.350 0.000 0.000 0.268 58 T C 1.772 176.503 174.700 0.051 0.000 1.057 58 T CA 1.721 63.832 62.100 0.017 0.000 1.136 58 T CB -0.506 68.374 68.868 0.019 0.000 0.874 58 T HN 0.686 nan 8.240 nan 0.000 0.466 59 S N 2.008 117.732 115.700 0.040 0.000 2.507 59 S HA 0.224 4.694 4.470 0.000 0.000 0.235 59 S C 2.230 176.916 174.600 0.144 0.000 0.988 59 S CA 0.422 58.659 58.200 0.062 0.000 0.944 59 S CB -0.537 62.676 63.200 0.022 0.000 0.762 59 S HN 0.596 nan 8.310 nan 0.000 0.526 60 A N 1.528 124.427 122.820 0.132 0.000 2.172 60 A HA 0.474 4.794 4.320 0.000 0.000 0.216 60 A C 1.544 179.314 177.584 0.310 0.000 1.154 60 A CA 0.713 52.862 52.037 0.186 0.000 0.701 60 A CB -1.267 17.766 19.000 0.054 0.000 0.789 60 A HN 1.371 nan 8.150 nan 0.000 0.465 61 G N -1.004 107.997 108.800 0.335 0.000 2.681 61 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 61 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 61 G C -2.657 172.416 174.900 0.287 0.000 1.353 61 G CA -0.251 45.053 45.100 0.340 0.000 0.872 61 G HN 0.489 nan 8.290 nan 0.000 0.557 62 P HA 0.306 nan 4.420 nan 0.000 0.284 62 P C -0.214 176.985 177.300 -0.168 0.000 1.292 62 P CA -0.532 62.549 63.100 -0.031 0.000 0.800 62 P CB 0.453 32.084 31.700 -0.115 0.000 1.188 63 H N -0.695 118.069 119.070 -0.509 0.000 2.928 63 H HA -0.009 4.547 4.556 0.000 0.000 0.338 63 H C 0.111 175.237 175.328 -0.336 0.000 1.047 63 H CA -0.600 55.131 56.048 -0.529 0.000 1.435 63 H CB -0.067 29.350 29.762 -0.575 0.000 1.428 63 H HN 0.287 nan 8.280 nan 0.000 0.590 64 F N 4.008 123.820 119.950 -0.229 0.000 2.546 64 F HA -0.053 4.474 4.527 -0.000 0.000 0.388 64 F C 0.193 175.878 175.800 -0.191 0.000 1.051 64 F CA -0.508 57.359 58.000 -0.222 0.000 1.130 64 F CB -0.322 38.569 39.000 -0.182 0.000 1.044 64 F HN 0.481 nan 8.300 nan 0.000 0.553 65 N N 8.203 126.692 118.700 -0.352 0.000 2.703 65 N HA 0.320 5.060 4.740 0.000 0.000 0.283 65 N C -2.071 173.253 175.510 -0.310 0.000 1.851 65 N CA -1.642 51.189 53.050 -0.365 0.000 0.826 65 N CB 0.515 38.827 38.487 -0.292 0.000 1.239 65 N HN 0.285 nan 8.380 nan 0.000 0.495 66 P HA -0.056 nan 4.420 nan 0.000 0.225 66 P C 0.532 177.766 177.300 -0.110 0.000 1.148 66 P CA 0.756 63.731 63.100 -0.208 0.000 0.779 66 P CB 0.473 32.062 31.700 -0.185 0.000 0.780 67 L N -0.808 120.334 121.223 -0.135 0.000 2.741 67 L HA 0.187 4.527 4.340 0.000 0.000 0.237 67 L C 0.467 177.313 176.870 -0.040 0.000 1.178 67 L CA -0.204 54.602 54.840 -0.055 0.000 0.973 67 L CB -0.601 41.429 42.059 -0.049 0.000 1.255 67 L HN -0.193 nan 8.230 nan 0.000 0.498 68 S N 0.914 116.587 115.700 -0.046 0.000 3.491 68 S HA -0.163 4.307 4.470 0.000 0.000 0.371 68 S C 0.691 175.293 174.600 0.005 0.000 0.980 68 S CA 0.613 58.802 58.200 -0.019 0.000 1.204 68 S CB -1.199 61.993 63.200 -0.013 0.000 0.915 68 S HN 0.402 nan 8.310 nan 0.000 0.482 69 R N 0.937 121.450 120.500 0.022 0.000 2.541 69 R HA 0.530 4.870 4.340 0.000 0.000 0.254 69 R C 0.773 177.106 176.300 0.056 0.000 1.130 69 R CA -0.542 55.565 56.100 0.012 0.000 1.152 69 R CB 0.435 30.716 30.300 -0.032 0.000 1.222 69 R HN 0.313 nan 8.270 nan 0.000 0.579 70 K N 0.133 120.514 120.400 -0.032 0.000 2.132 70 K HA 0.169 4.489 4.320 0.000 0.000 0.241 70 K C -0.226 176.168 176.600 -0.343 0.000 1.000 70 K CA -0.608 55.645 56.287 -0.058 0.000 0.911 70 K CB 0.684 33.157 32.500 -0.045 0.000 1.093 70 K HN 0.428 nan 8.250 nan 0.000 0.460 71 H N -0.798 117.948 119.070 -0.541 0.000 2.707 71 H HA 0.371 4.927 4.556 -0.000 0.000 0.359 71 H C -0.027 175.096 175.328 -0.342 0.000 1.113 71 H CA 1.073 56.674 56.048 -0.744 0.000 1.422 71 H CB 0.750 30.299 29.762 -0.356 0.000 1.443 71 H HN 0.658 nan 8.280 nan 0.000 0.591 72 G N 1.482 109.755 108.800 -0.879 0.000 2.554 72 G HA2 0.435 4.395 3.960 0.000 0.000 0.306 72 G HA3 0.435 4.395 3.960 0.000 0.000 0.306 72 G C -0.426 174.192 174.900 -0.470 0.000 1.320 72 G CA -0.490 44.313 45.100 -0.494 0.000 0.800 72 G HN 0.888 nan 8.290 nan 0.000 0.481 73 G N -0.551 108.116 108.800 -0.221 0.000 2.634 73 G HA2 0.516 4.476 3.960 0.000 0.000 0.255 73 G HA3 0.516 4.476 3.960 0.000 0.000 0.255 73 G C -0.706 174.131 174.900 -0.105 0.000 1.205 73 G CA -0.480 44.547 45.100 -0.123 0.000 0.884 73 G HN 0.405 nan 8.290 nan 0.000 0.549 74 P HA -0.026 nan 4.420 nan 0.000 0.226 74 P C 0.904 178.194 177.300 -0.016 0.000 1.153 74 P CA 1.072 64.162 63.100 -0.016 0.000 0.777 74 P CB 0.324 32.048 31.700 0.040 0.000 0.794 75 K N -0.873 119.516 120.400 -0.018 0.000 2.393 75 K HA 0.091 4.411 4.320 0.000 0.000 0.193 75 K C 0.500 177.083 176.600 -0.029 0.000 1.026 75 K CA -0.074 56.205 56.287 -0.014 0.000 1.064 75 K CB 0.061 32.557 32.500 -0.006 0.000 0.833 75 K HN 0.133 nan 8.250 nan 0.000 0.521 76 D N 1.089 121.457 120.400 -0.053 0.000 2.344 76 D HA -0.028 4.612 4.640 0.000 0.000 0.244 76 D C 0.840 177.101 176.300 -0.064 0.000 1.134 76 D CA 0.144 54.106 54.000 -0.064 0.000 0.930 76 D CB 1.498 42.242 40.800 -0.094 0.000 1.175 76 D HN 0.093 nan 8.370 nan 0.000 0.437 77 E N 0.703 120.870 120.200 -0.056 0.000 2.033 77 E HA -0.147 4.203 4.350 0.000 0.000 0.189 77 E C 0.026 176.586 176.600 -0.067 0.000 0.979 77 E CA 0.388 56.759 56.400 -0.049 0.000 0.802 77 E CB 0.235 29.915 29.700 -0.034 0.000 0.763 77 E HN 0.290 nan 8.360 nan 0.000 0.449 78 E N 0.820 120.974 120.200 -0.077 0.000 2.129 78 E HA 0.119 4.469 4.350 0.000 0.000 0.283 78 E C -1.063 175.445 176.600 -0.153 0.000 1.080 78 E CA -0.120 56.223 56.400 -0.094 0.000 0.867 78 E CB 0.334 29.986 29.700 -0.079 0.000 1.056 78 E HN 0.242 nan 8.360 nan 0.000 0.404 79 R N 1.741 122.133 120.500 -0.180 0.000 2.765 79 R HA 0.368 4.708 4.340 0.000 0.000 0.277 79 R C -1.268 174.896 176.300 -0.227 0.000 1.028 79 R CA -0.793 55.136 56.100 -0.286 0.000 0.860 79 R CB 0.186 30.341 30.300 -0.241 0.000 1.270 79 R HN 0.454 nan 8.270 nan 0.000 0.484 80 H N -0.131 118.857 119.070 -0.137 0.000 2.607 80 H HA 0.202 4.758 4.556 -0.000 0.000 0.367 80 H C 0.752 175.948 175.328 -0.220 0.000 1.181 80 H CA -0.542 55.414 56.048 -0.154 0.000 1.402 80 H CB 1.377 31.114 29.762 -0.041 0.000 1.474 80 H HN 0.275 nan 8.280 nan 0.000 0.596 81 V N 1.886 121.668 119.914 -0.219 0.000 2.490 81 V HA -0.172 3.948 4.120 0.000 0.000 0.250 81 V C 2.168 178.185 176.094 -0.128 0.000 1.061 81 V CA 2.342 64.452 62.300 -0.317 0.000 1.064 81 V CB -0.607 30.778 31.823 -0.730 0.000 0.670 81 V HN 1.059 nan 8.190 nan 0.000 0.461 82 G N -0.907 107.853 108.800 -0.067 0.000 2.985 82 G HA2 -0.035 3.925 3.960 0.000 0.000 0.209 82 G HA3 -0.035 3.925 3.960 0.000 0.000 0.209 82 G C 0.071 174.940 174.900 -0.053 0.000 1.165 82 G CA -0.166 44.932 45.100 -0.003 0.000 0.776 82 G HN 0.445 nan 8.290 nan 0.000 0.541 83 D N 1.003 121.367 120.400 -0.059 0.000 2.416 83 D HA 0.159 4.799 4.640 0.000 0.000 0.240 83 D C 1.273 177.595 176.300 0.037 0.000 1.250 83 D CA -0.021 53.934 54.000 -0.074 0.000 0.967 83 D CB 1.054 41.710 40.800 -0.241 0.000 1.059 83 D HN 0.114 nan 8.370 nan 0.000 0.512 84 L N 1.259 122.577 121.223 0.157 0.000 2.612 84 L HA 0.178 4.518 4.340 0.000 0.000 0.230 84 L C 1.525 178.548 176.870 0.255 0.000 1.140 84 L CA -0.045 54.918 54.840 0.204 0.000 0.896 84 L CB -0.495 41.709 42.059 0.242 0.000 1.065 84 L HN 0.556 nan 8.230 nan 0.000 0.447 85 G N 0.536 109.486 108.800 0.251 0.000 2.498 85 G HA2 -0.248 3.712 3.960 0.000 0.000 0.245 85 G HA3 -0.248 3.712 3.960 0.000 0.000 0.245 85 G C -0.316 174.731 174.900 0.245 0.000 1.204 85 G CA -0.486 44.743 45.100 0.215 0.000 0.933 85 G HN 0.261 nan 8.290 nan 0.000 0.574 86 N N -0.162 118.638 118.700 0.166 0.000 2.404 86 N HA 0.670 5.410 4.740 0.000 0.000 0.297 86 N C -0.160 175.383 175.510 0.054 0.000 1.163 86 N CA 0.296 53.422 53.050 0.127 0.000 0.864 86 N CB 1.997 40.536 38.487 0.087 0.000 1.247 86 N HN 1.365 nan 8.380 nan 0.000 0.510 87 V N -1.820 118.095 119.914 0.002 0.000 2.656 87 V HA 0.616 4.736 4.120 0.000 0.000 0.307 87 V C -0.011 176.083 176.094 0.000 0.000 1.051 87 V CA -0.664 61.565 62.300 -0.118 0.000 0.893 87 V CB 1.461 33.053 31.823 -0.385 0.000 0.999 87 V HN 0.502 nan 8.190 nan 0.000 0.426 88 T N 4.056 118.605 114.554 -0.010 0.000 2.767 88 T HA 0.723 5.073 4.350 0.000 0.000 0.288 88 T C 0.231 174.946 174.700 0.025 0.000 0.963 88 T CA 0.210 62.333 62.100 0.038 0.000 1.019 88 T CB 1.235 70.112 68.868 0.015 0.000 0.923 88 T HN 1.325 nan 8.240 nan 0.000 0.468 89 A N 3.711 126.580 122.820 0.081 0.000 2.292 89 A HA 0.606 4.926 4.320 0.000 0.000 0.319 89 A C 0.422 178.027 177.584 0.036 0.000 1.206 89 A CA -0.972 51.082 52.037 0.027 0.000 0.835 89 A CB 0.359 19.364 19.000 0.008 0.000 1.164 89 A HN 0.880 nan 8.150 nan 0.000 0.505 90 D N 2.304 122.710 120.400 0.010 0.000 2.325 90 D HA 0.112 4.752 4.640 0.000 0.000 0.262 90 D C 0.706 177.015 176.300 0.016 0.000 1.263 90 D CA -0.099 53.908 54.000 0.011 0.000 1.020 90 D CB 0.242 41.043 40.800 0.001 0.000 1.117 90 D HN 0.289 nan 8.370 nan 0.000 0.545 91 K N -0.759 119.647 120.400 0.011 0.000 2.097 91 K HA -0.045 4.275 4.320 0.000 0.000 0.206 91 K C 0.953 177.558 176.600 0.009 0.000 1.049 91 K CA 1.427 57.720 56.287 0.011 0.000 0.933 91 K CB -0.239 32.265 32.500 0.008 0.000 0.717 91 K HN 0.366 nan 8.250 nan 0.000 0.442 92 D N -0.077 120.325 120.400 0.003 0.000 2.325 92 D HA 0.100 4.740 4.640 0.000 0.000 0.234 92 D C 0.552 176.849 176.300 -0.005 0.000 1.122 92 D CA 0.631 54.630 54.000 -0.001 0.000 0.850 92 D CB 0.050 40.847 40.800 -0.004 0.000 0.921 92 D HN 0.339 nan 8.370 nan 0.000 0.513 93 G N 0.593 109.392 108.800 -0.001 0.000 2.249 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 93 G C 0.138 175.016 174.900 -0.037 0.000 1.036 93 G CA 0.097 45.190 45.100 -0.012 0.000 0.824 93 G HN 0.314 nan 8.290 nan 0.000 0.504 94 V N 0.029 119.924 119.914 -0.031 0.000 2.459 94 V HA 0.806 4.926 4.120 0.000 0.000 0.295 94 V C 0.461 176.525 176.094 -0.050 0.000 1.029 94 V CA -0.249 62.025 62.300 -0.043 0.000 0.874 94 V CB 1.847 33.653 31.823 -0.029 0.000 0.985 94 V HN 1.163 nan 8.190 nan 0.000 0.438 95 A N 3.377 126.150 122.820 -0.078 0.000 2.267 95 A HA 0.596 4.917 4.320 0.000 0.000 0.315 95 A C -0.438 177.092 177.584 -0.091 0.000 1.297 95 A CA -0.597 51.384 52.037 -0.093 0.000 0.865 95 A CB 0.289 19.201 19.000 -0.147 0.000 1.165 95 A HN 0.766 nan 8.150 nan 0.000 0.513 96 D N 3.186 123.548 120.400 -0.063 0.000 2.441 96 D HA 0.261 4.901 4.640 0.000 0.000 0.221 96 D C 0.187 176.454 176.300 -0.054 0.000 1.156 96 D CA 0.174 54.149 54.000 -0.041 0.000 0.896 96 D CB 1.318 42.109 40.800 -0.016 0.000 1.028 96 D HN 0.255 nan 8.370 nan 0.000 0.509 97 V N 1.593 121.454 119.914 -0.088 0.000 2.740 97 V HA 0.188 4.308 4.120 0.000 0.000 0.303 97 V C 0.871 176.963 176.094 -0.004 0.000 1.054 97 V CA 0.201 62.429 62.300 -0.120 0.000 1.106 97 V CB 1.289 32.966 31.823 -0.243 0.000 0.957 97 V HN 0.515 nan 8.190 nan 0.000 0.486 98 S N 5.037 120.734 115.700 -0.005 0.000 2.333 98 S HA 0.529 4.999 4.470 0.000 0.000 0.208 98 S C -1.104 173.524 174.600 0.047 0.000 0.911 98 S CA -0.517 57.716 58.200 0.055 0.000 1.075 98 S CB -0.088 63.133 63.200 0.035 0.000 1.293 98 S HN 0.541 nan 8.310 nan 0.000 0.396 99 I N 2.593 123.211 120.570 0.080 0.000 2.740 99 I HA 0.581 4.751 4.170 0.000 0.000 0.303 99 I C -0.240 175.948 176.117 0.119 0.000 1.044 99 I CA -0.708 60.652 61.300 0.099 0.000 1.064 99 I CB 2.248 40.336 38.000 0.147 0.000 1.249 99 I HN 0.561 nan 8.210 nan 0.000 0.433 100 E N 3.495 123.759 120.200 0.106 0.000 2.255 100 E HA 0.356 4.706 4.350 0.000 0.000 0.256 100 E C -1.854 174.809 176.600 0.105 0.000 0.887 100 E CA -0.515 55.950 56.400 0.108 0.000 0.782 100 E CB 1.651 31.397 29.700 0.077 0.000 1.214 100 E HN 0.519 nan 8.360 nan 0.000 0.417 101 D N 1.376 121.852 120.400 0.126 0.000 2.457 101 D HA 0.318 4.958 4.640 0.000 0.000 0.240 101 D C 0.066 176.427 176.300 0.102 0.000 1.041 101 D CA -0.423 53.644 54.000 0.111 0.000 0.861 101 D CB 1.742 42.621 40.800 0.132 0.000 1.394 101 D HN 0.304 nan 8.370 nan 0.000 0.473 102 S N 0.366 116.114 115.700 0.080 0.000 2.540 102 S HA 0.090 4.560 4.470 0.000 0.000 0.222 102 S C 1.361 176.009 174.600 0.080 0.000 1.008 102 S CA -0.272 57.973 58.200 0.075 0.000 0.939 102 S CB 0.413 63.648 63.200 0.057 0.000 0.865 102 S HN 0.289 nan 8.310 nan 0.000 0.499 103 V N 2.788 122.746 119.914 0.074 0.000 2.535 103 V HA 0.210 4.330 4.120 0.000 0.000 0.246 103 V C 1.219 177.376 176.094 0.105 0.000 1.045 103 V CA 0.746 63.092 62.300 0.077 0.000 1.058 103 V CB -0.516 31.315 31.823 0.014 0.000 0.689 103 V HN 0.644 nan 8.190 nan 0.000 0.461 104 I N -1.542 119.085 120.570 0.094 0.000 2.886 104 I HA 0.590 4.760 4.170 0.000 0.000 0.299 104 I C 0.128 176.325 176.117 0.133 0.000 1.044 104 I CA 0.314 61.683 61.300 0.115 0.000 1.310 104 I CB 1.101 39.165 38.000 0.105 0.000 1.441 104 I HN 0.059 nan 8.210 nan 0.000 0.578 105 S N 2.200 117.977 115.700 0.129 0.000 2.625 105 S HA 0.549 5.019 4.470 0.000 0.000 0.271 105 S C -0.270 174.360 174.600 0.050 0.000 1.161 105 S CA -0.881 57.379 58.200 0.099 0.000 0.820 105 S CB 1.486 64.751 63.200 0.109 0.000 1.137 105 S HN 0.704 nan 8.310 nan 0.000 0.470 106 L N 2.330 123.575 121.223 0.035 0.000 2.741 106 L HA 0.390 4.730 4.340 0.000 0.000 0.237 106 L C -0.078 176.795 176.870 0.005 0.000 1.178 106 L CA -0.105 54.733 54.840 -0.003 0.000 0.973 106 L CB -0.075 41.990 42.059 0.009 0.000 1.255 106 L HN 0.694 nan 8.230 nan 0.000 0.498 107 S N -1.701 114.013 115.700 0.024 0.000 2.552 107 S HA 0.814 5.284 4.470 0.000 0.000 0.272 107 S C -0.236 174.381 174.600 0.029 0.000 1.150 107 S CA -0.205 58.006 58.200 0.019 0.000 0.849 107 S CB 2.360 65.569 63.200 0.016 0.000 1.113 107 S HN 0.349 nan 8.310 nan 0.000 0.458 108 G N 1.815 110.628 108.800 0.021 0.000 2.548 108 G HA2 -0.089 3.871 3.960 0.000 0.000 0.208 108 G HA3 -0.089 3.871 3.960 0.000 0.000 0.208 108 G C -0.205 174.724 174.900 0.048 0.000 1.308 108 G CA 0.424 45.533 45.100 0.015 0.000 0.924 108 G HN 0.703 nan 8.290 nan 0.000 0.540 109 D N -0.158 120.258 120.400 0.027 0.000 2.097 109 D HA -0.032 4.608 4.640 0.000 0.000 0.195 109 D C 1.739 178.234 176.300 0.324 0.000 0.989 109 D CA 1.715 55.781 54.000 0.109 0.000 0.827 109 D CB -0.366 40.444 40.800 0.017 0.000 0.966 109 D HN 0.636 nan 8.370 nan 0.000 0.456 110 H N -0.271 118.883 119.070 0.140 0.000 2.607 110 H HA 0.186 4.742 4.556 -0.000 0.000 0.288 110 H C 0.264 175.745 175.328 0.255 0.000 1.058 110 H CA -0.547 55.638 56.048 0.228 0.000 1.178 110 H CB 0.158 29.971 29.762 0.086 0.000 1.340 110 H HN -0.114 nan 8.280 nan 0.000 0.591 111 S N 1.540 117.390 115.700 0.249 0.000 2.505 111 S HA 0.067 4.537 4.470 0.000 0.000 0.276 111 S C 1.466 176.022 174.600 -0.074 0.000 1.274 111 S CA -0.708 57.534 58.200 0.070 0.000 1.053 111 S CB 0.197 63.403 63.200 0.010 0.000 0.919 111 S HN 0.529 nan 8.310 nan 0.000 0.490 112 I N 3.460 123.950 120.570 -0.133 0.000 3.684 112 I HA 0.340 4.510 4.170 0.000 0.000 0.304 112 I C 0.313 176.243 176.117 -0.312 0.000 1.278 112 I CA -0.124 60.995 61.300 -0.302 0.000 1.272 112 I CB -0.123 37.708 38.000 -0.281 0.000 1.029 112 I HN 0.460 nan 8.210 nan 0.000 0.458 113 I N 3.576 124.009 120.570 -0.228 0.000 2.683 113 I HA 0.107 4.277 4.170 0.000 0.000 0.286 113 I C 1.428 177.442 176.117 -0.171 0.000 1.175 113 I CA 1.377 62.564 61.300 -0.187 0.000 1.429 113 I CB 0.554 38.481 38.000 -0.122 0.000 1.371 113 I HN 0.574 nan 8.210 nan 0.000 0.569 114 G N 5.375 114.086 108.800 -0.147 0.000 2.176 114 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 114 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 114 G C 0.362 175.186 174.900 -0.128 0.000 0.986 114 G CA -0.412 44.621 45.100 -0.113 0.000 0.643 114 G HN 0.587 nan 8.290 nan 0.000 0.522 115 R N -0.271 120.114 120.500 -0.192 0.000 2.810 115 R HA 0.681 5.021 4.340 0.000 0.000 0.245 115 R C -0.572 175.652 176.300 -0.128 0.000 1.168 115 R CA -0.352 55.631 56.100 -0.195 0.000 1.096 115 R CB 0.732 30.817 30.300 -0.358 0.000 1.259 115 R HN 0.106 nan 8.270 nan 0.000 0.518 116 T N 1.954 116.462 114.554 -0.077 0.000 2.749 116 T HA 0.245 4.595 4.350 0.000 0.000 0.287 116 T C -0.639 174.045 174.700 -0.027 0.000 0.970 116 T CA -0.569 61.508 62.100 -0.039 0.000 0.980 116 T CB 0.827 69.689 68.868 -0.010 0.000 0.924 116 T HN 0.142 nan 8.240 nan 0.000 0.456 117 L N 5.609 126.809 121.223 -0.039 0.000 2.305 117 L HA 0.618 4.958 4.340 0.000 0.000 0.281 117 L C -0.823 176.002 176.870 -0.075 0.000 1.085 117 L CA -0.024 54.782 54.840 -0.056 0.000 0.813 117 L CB 0.688 42.750 42.059 0.005 0.000 1.157 117 L HN 0.418 nan 8.230 nan 0.000 0.436 118 V N 5.669 125.527 119.914 -0.093 0.000 2.656 118 V HA 0.487 4.607 4.120 0.000 0.000 0.307 118 V C -0.670 175.397 176.094 -0.046 0.000 1.051 118 V CA -0.791 61.430 62.300 -0.131 0.000 0.893 118 V CB 1.989 33.620 31.823 -0.321 0.000 0.999 118 V HN 0.570 nan 8.190 nan 0.000 0.426 119 V N 4.901 124.801 119.914 -0.024 0.000 2.417 119 V HA 0.562 4.682 4.120 0.000 0.000 0.291 119 V C -0.295 175.787 176.094 -0.021 0.000 1.024 119 V CA -0.203 62.168 62.300 0.118 0.000 0.861 119 V CB 1.269 33.181 31.823 0.147 0.000 0.985 119 V HN 0.908 nan 8.190 nan 0.000 0.436 120 H N 3.685 122.812 119.070 0.094 0.000 2.508 120 H HA 0.288 4.844 4.556 -0.000 0.000 0.344 120 H C 0.623 176.077 175.328 0.209 0.000 1.192 120 H CA 0.009 56.128 56.048 0.119 0.000 1.290 120 H CB 2.034 31.860 29.762 0.106 0.000 1.571 120 H HN 0.824 nan 8.280 nan 0.000 0.555 121 E N 1.272 121.648 120.200 0.292 0.000 2.047 121 E HA -0.090 4.260 4.350 0.000 0.000 0.191 121 E C -0.263 176.431 176.600 0.157 0.000 0.987 121 E CA 1.115 57.653 56.400 0.229 0.000 0.799 121 E CB 0.395 30.184 29.700 0.149 0.000 0.752 121 E HN 0.450 nan 8.360 nan 0.000 0.449 122 K N -0.577 119.893 120.400 0.116 0.000 2.312 122 K HA 0.584 4.904 4.320 0.000 0.000 0.236 122 K C -0.737 175.855 176.600 -0.012 0.000 1.079 122 K CA -0.625 55.659 56.287 -0.005 0.000 0.900 122 K CB 1.328 33.840 32.500 0.021 0.000 1.297 122 K HN 0.029 nan 8.250 nan 0.000 0.498 123 A N 0.955 123.750 122.820 -0.041 0.000 2.351 123 A HA 0.101 4.421 4.320 0.000 0.000 0.257 123 A C -0.567 177.050 177.584 0.056 0.000 1.087 123 A CA -0.132 51.904 52.037 -0.002 0.000 0.798 123 A CB 0.199 19.188 19.000 -0.018 0.000 1.033 123 A HN 0.676 nan 8.150 nan 0.000 0.488 124 D N 0.956 121.422 120.400 0.110 0.000 2.249 124 D HA 0.166 4.807 4.640 0.000 0.000 0.246 124 D C -0.052 176.335 176.300 0.146 0.000 1.114 124 D CA -0.304 53.809 54.000 0.187 0.000 0.854 124 D CB 1.193 42.202 40.800 0.350 0.000 1.132 124 D HN 0.502 nan 8.370 nan 0.000 0.461 125 D N 3.726 124.201 120.400 0.124 0.000 2.349 125 D HA -0.060 4.580 4.640 0.000 0.000 0.224 125 D C 1.239 177.593 176.300 0.090 0.000 1.029 125 D CA -0.062 53.990 54.000 0.086 0.000 0.879 125 D CB -0.552 40.283 40.800 0.057 0.000 0.906 125 D HN 0.574 nan 8.370 nan 0.000 0.528 126 L N -1.515 119.791 121.223 0.138 0.000 4.040 126 L HA -0.221 4.119 4.340 0.000 0.000 0.410 126 L C 1.363 178.249 176.870 0.027 0.000 1.187 126 L CA 0.160 55.030 54.840 0.050 0.000 0.956 126 L CB -2.296 39.769 42.059 0.010 0.000 2.022 126 L HN 0.392 nan 8.230 nan 0.000 0.897 127 G N -0.632 108.241 108.800 0.122 0.000 2.179 127 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 127 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 127 G C 0.547 175.466 174.900 0.031 0.000 0.977 127 G CA 0.600 45.746 45.100 0.077 0.000 0.641 127 G HN 0.511 nan 8.290 nan 0.000 0.533 128 K N 0.613 121.030 120.400 0.028 0.000 2.684 128 K HA 0.384 4.704 4.320 0.000 0.000 0.215 128 K C 1.991 178.601 176.600 0.016 0.000 1.073 128 K CA 0.289 56.585 56.287 0.014 0.000 1.197 128 K CB 0.432 32.938 32.500 0.010 0.000 0.955 128 K HN 0.290 nan 8.250 nan 0.000 0.473 129 G N 0.153 108.965 108.800 0.020 0.000 2.545 129 G HA2 0.077 4.037 3.960 0.000 0.000 0.212 129 G HA3 0.077 4.037 3.960 0.000 0.000 0.212 129 G C 1.007 175.912 174.900 0.008 0.000 1.144 129 G CA 0.529 45.638 45.100 0.015 0.000 0.813 129 G HN 0.434 nan 8.290 nan 0.000 0.531 130 G N -0.221 108.583 108.800 0.006 0.000 2.179 130 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 130 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 130 G C 0.105 175.005 174.900 0.000 0.000 0.990 130 G CA 0.460 45.562 45.100 0.002 0.000 0.646 130 G HN 1.060 nan 8.290 nan 0.000 0.517 131 N N -0.762 117.937 118.700 -0.000 0.000 2.701 131 N HA 0.538 5.278 4.740 0.000 0.000 0.290 131 N C 0.669 176.174 175.510 -0.007 0.000 1.338 131 N CA -0.269 52.779 53.050 -0.004 0.000 0.799 131 N CB 0.587 39.072 38.487 -0.004 0.000 1.491 131 N HN 0.016 nan 8.380 nan 0.000 0.540 132 E N -0.584 119.610 120.200 -0.010 0.000 2.085 132 E HA -0.215 4.135 4.350 0.000 0.000 0.194 132 E C 0.823 177.408 176.600 -0.025 0.000 0.994 132 E CA 1.245 57.636 56.400 -0.014 0.000 0.801 132 E CB 0.087 29.779 29.700 -0.013 0.000 0.743 132 E HN 0.534 nan 8.360 nan 0.000 0.453 133 E N 0.171 120.354 120.200 -0.029 0.000 2.085 133 E HA -0.183 4.167 4.350 0.000 0.000 0.194 133 E C 2.128 178.686 176.600 -0.071 0.000 0.994 133 E CA 0.830 57.199 56.400 -0.052 0.000 0.801 133 E CB -0.427 29.249 29.700 -0.041 0.000 0.743 133 E HN 0.111 nan 8.360 nan 0.000 0.453 134 S N 0.325 116.003 115.700 -0.036 0.000 2.380 134 S HA -0.169 4.301 4.470 0.000 0.000 0.229 134 S C 1.737 176.342 174.600 0.007 0.000 1.043 134 S CA 2.075 60.268 58.200 -0.012 0.000 1.038 134 S CB -0.283 62.925 63.200 0.014 0.000 0.872 134 S HN 0.434 nan 8.310 nan 0.000 0.456 135 T N -1.601 112.953 114.554 0.000 0.000 3.287 135 T HA 0.450 4.800 4.350 0.000 0.000 0.253 135 T C 0.589 175.299 174.700 0.016 0.000 0.975 135 T CA 0.004 62.119 62.100 0.025 0.000 0.912 135 T CB 0.422 69.294 68.868 0.008 0.000 1.071 135 T HN 0.538 nan 8.240 nan 0.000 0.578 136 E N 0.281 120.438 120.200 -0.073 0.000 2.820 136 E HA 0.002 4.352 4.350 0.000 0.000 0.210 136 E C 1.428 177.793 176.600 -0.393 0.000 1.005 136 E CA 0.732 57.059 56.400 -0.120 0.000 1.678 136 E CB 0.527 30.160 29.700 -0.110 0.000 2.013 136 E HN 0.507 nan 8.360 nan 0.000 1.011 137 T N -3.843 110.409 114.554 -0.503 0.000 3.009 137 T HA 0.317 4.667 4.350 0.000 0.000 0.267 137 T C 1.341 175.615 174.700 -0.709 0.000 0.942 137 T CA 0.687 62.412 62.100 -0.625 0.000 0.883 137 T CB 1.156 69.860 68.868 -0.272 0.000 1.192 137 T HN 0.331 nan 8.240 nan 0.000 0.524 138 G N 2.440 110.890 108.800 -0.582 0.000 2.148 138 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 138 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 138 G C 0.332 175.203 174.900 -0.048 0.000 0.981 138 G CA 0.196 45.180 45.100 -0.194 0.000 0.670 138 G HN 0.804 nan 8.290 nan 0.000 0.528 139 N N -1.994 116.658 118.700 -0.079 0.000 2.725 139 N HA -0.223 4.518 4.740 0.000 0.000 0.249 139 N C 1.498 177.014 175.510 0.010 0.000 1.103 139 N CA 1.121 54.159 53.050 -0.020 0.000 0.707 139 N CB -1.000 37.487 38.487 -0.001 0.000 1.043 139 N HN 1.426 nan 8.380 nan 0.000 0.553 140 A N 0.128 122.945 122.820 -0.004 0.000 2.209 140 A HA 0.437 4.757 4.320 0.000 0.000 0.212 140 A C 1.609 179.264 177.584 0.119 0.000 1.158 140 A CA 1.461 53.505 52.037 0.013 0.000 0.742 140 A CB -0.343 18.572 19.000 -0.141 0.000 0.790 140 A HN 1.079 nan 8.150 nan 0.000 0.472 141 G N -0.705 108.179 108.800 0.140 0.000 2.681 141 G HA2 -0.026 3.934 3.960 0.000 0.000 0.220 141 G HA3 -0.026 3.934 3.960 0.000 0.000 0.220 141 G C 0.201 175.292 174.900 0.318 0.000 1.353 141 G CA -0.050 45.163 45.100 0.188 0.000 0.872 141 G HN 1.626 nan 8.290 nan 0.000 0.557 142 S N -0.517 115.300 115.700 0.196 0.000 2.576 142 S HA 0.471 4.941 4.470 0.000 0.000 0.272 142 S C 0.523 175.150 174.600 0.045 0.000 1.352 142 S CA 0.337 58.613 58.200 0.127 0.000 1.021 142 S CB 0.804 64.044 63.200 0.066 0.000 0.887 142 S HN 0.800 nan 8.310 nan 0.000 0.542 143 R N 1.429 121.865 120.500 -0.105 0.000 2.205 143 R HA 0.303 4.643 4.340 0.000 0.000 0.342 143 R C 0.613 176.819 176.300 -0.157 0.000 1.058 143 R CA -0.293 55.624 56.100 -0.305 0.000 0.904 143 R CB 0.172 30.286 30.300 -0.310 0.000 1.089 143 R HN 0.632 nan 8.270 nan 0.000 0.471 144 L N 1.437 122.588 121.223 -0.120 0.000 2.072 144 L HA 0.101 4.441 4.340 0.000 0.000 0.205 144 L C 0.947 177.776 176.870 -0.068 0.000 1.079 144 L CA 0.863 55.667 54.840 -0.059 0.000 0.752 144 L CB -0.096 41.948 42.059 -0.025 0.000 0.906 144 L HN 0.574 nan 8.230 nan 0.000 0.436 145 A N -1.112 121.657 122.820 -0.085 0.000 2.572 145 A HA 0.624 4.944 4.320 0.000 0.000 0.295 145 A C -1.042 176.495 177.584 -0.078 0.000 1.072 145 A CA -0.620 51.377 52.037 -0.066 0.000 0.691 145 A CB 1.387 20.362 19.000 -0.041 0.000 1.291 145 A HN 0.299 nan 8.150 nan 0.000 0.404 146 c N -0.721 117.839 118.600 -0.066 0.000 3.291 146 c HA 1.062 5.632 4.570 0.000 0.000 0.316 146 c C 0.101 174.169 174.090 -0.037 0.000 1.391 146 c CA -0.114 56.173 56.329 -0.069 0.000 1.394 146 c CB 1.232 43.674 42.510 -0.112 0.000 1.744 146 c HN 2.260 nan 8.230 nan 0.000 0.461 147 G N 0.075 108.859 108.800 -0.027 0.000 2.732 147 G HA2 0.594 4.554 3.960 0.000 0.000 0.296 147 G HA3 0.594 4.554 3.960 0.000 0.000 0.296 147 G C -1.583 173.308 174.900 -0.014 0.000 1.448 147 G CA -0.481 44.611 45.100 -0.013 0.000 0.911 147 G HN 1.146 nan 8.290 nan 0.000 0.528 148 V N 1.875 121.779 119.914 -0.017 0.000 2.614 148 V HA 0.245 4.365 4.120 0.000 0.000 0.291 148 V C 0.597 176.671 176.094 -0.033 0.000 1.049 148 V CA -0.207 62.075 62.300 -0.030 0.000 1.038 148 V CB 1.206 33.013 31.823 -0.027 0.000 0.980 148 V HN 0.540 nan 8.190 nan 0.000 0.481 149 I N 4.725 125.252 120.570 -0.072 0.000 2.363 149 I HA 0.420 4.590 4.170 0.000 0.000 0.292 149 I C 0.948 177.012 176.117 -0.087 0.000 1.075 149 I CA 0.567 61.808 61.300 -0.098 0.000 1.333 149 I CB 0.553 38.398 38.000 -0.259 0.000 1.415 149 I HN 0.735 nan 8.210 nan 0.000 0.502 150 G N 6.393 115.168 108.800 -0.043 0.000 2.568 150 G HA2 0.676 4.636 3.960 0.000 0.000 0.313 150 G HA3 0.676 4.636 3.960 0.000 0.000 0.313 150 G C -0.510 174.378 174.900 -0.021 0.000 1.227 150 G CA -0.852 44.227 45.100 -0.034 0.000 0.979 150 G HN 0.454 nan 8.290 nan 0.000 0.486 151 I N 1.346 121.905 120.570 -0.018 0.000 2.517 151 I HA 0.348 4.518 4.170 0.000 0.000 0.285 151 I C 0.883 177.003 176.117 0.006 0.000 1.106 151 I CA 0.138 61.435 61.300 -0.006 0.000 1.402 151 I CB 0.948 38.944 38.000 -0.006 0.000 1.399 151 I HN 0.494 nan 8.210 nan 0.000 0.535 152 A N 6.675 129.505 122.820 0.017 0.000 2.322 152 A HA 0.672 4.993 4.320 0.000 0.000 0.327 152 A C -0.453 177.150 177.584 0.030 0.000 1.134 152 A CA -0.620 51.430 52.037 0.021 0.000 0.831 152 A CB 1.440 20.452 19.000 0.021 0.000 1.288 152 A HN 0.739 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481