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 3kh3_1_L DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 T N 2.016 116.605 114.554 0.059 0.000 2.845 3 T HA 0.619 4.969 4.350 0.000 0.000 0.288 3 T C -0.462 174.294 174.700 0.093 0.000 0.980 3 T CA -0.137 62.001 62.100 0.062 0.000 1.071 3 T CB 1.154 70.051 68.868 0.050 0.000 0.941 3 T HN 0.482 nan 8.240 nan 0.000 0.487 4 K N 0.875 121.328 120.400 0.089 0.000 2.426 4 K HA 0.796 5.116 4.320 0.000 0.000 0.251 4 K C -0.880 175.775 176.600 0.091 0.000 0.941 4 K CA -0.952 55.410 56.287 0.124 0.000 0.808 4 K CB 2.605 35.181 32.500 0.128 0.000 1.265 4 K HN 0.720 nan 8.250 nan 0.000 0.432 5 A N 1.122 124.019 122.820 0.129 0.000 2.532 5 A HA 0.855 5.175 4.320 0.000 0.000 0.290 5 A C -1.627 176.054 177.584 0.162 0.000 1.143 5 A CA -0.723 51.359 52.037 0.076 0.000 0.728 5 A CB 2.041 20.995 19.000 -0.077 0.000 1.317 5 A HN 0.397 nan 8.150 nan 0.000 0.414 6 V N -1.012 118.969 119.914 0.112 0.000 3.178 6 V HA 0.689 4.809 4.120 0.000 0.000 0.302 6 V C -1.562 174.594 176.094 0.103 0.000 1.262 6 V CA -0.164 62.201 62.300 0.109 0.000 1.030 6 V CB 1.924 33.751 31.823 0.007 0.000 1.074 6 V HN 1.810 nan 8.190 nan 0.000 0.438 7 C N 4.845 124.208 119.300 0.105 0.000 2.642 7 C HA 0.714 5.174 4.460 0.000 0.000 0.344 7 C C -0.962 174.050 174.990 0.037 0.000 1.110 7 C CA -0.362 58.708 59.018 0.086 0.000 1.298 7 C CB 0.766 28.611 27.740 0.175 0.000 1.827 7 C HN 0.801 nan 8.230 nan 0.000 0.467 8 V N 7.615 127.538 119.914 0.015 0.000 2.353 8 V HA 0.292 4.412 4.120 0.000 0.000 0.264 8 V C 0.290 176.387 176.094 0.005 0.000 1.049 8 V CA -0.044 62.256 62.300 0.000 0.000 0.896 8 V CB 0.909 32.727 31.823 -0.009 0.000 1.025 8 V HN 0.758 nan 8.190 nan 0.000 0.475 9 L N 6.578 127.806 121.223 0.009 0.000 2.360 9 L HA 0.454 4.794 4.340 0.000 0.000 0.276 9 L C 0.369 177.234 176.870 -0.009 0.000 1.121 9 L CA 0.370 55.216 54.840 0.010 0.000 0.845 9 L CB 0.344 42.419 42.059 0.028 0.000 1.143 9 L HN 0.570 nan 8.230 nan 0.000 0.452 10 K N 1.771 122.162 120.400 -0.015 0.000 2.533 10 K HA 0.820 5.140 4.320 0.000 0.000 0.272 10 K C -0.570 176.013 176.600 -0.028 0.000 0.985 10 K CA -0.824 55.450 56.287 -0.022 0.000 0.876 10 K CB 2.728 35.216 32.500 -0.019 0.000 1.452 10 K HN 0.693 nan 8.250 nan 0.000 0.439 11 G N -0.157 108.626 108.800 -0.029 0.000 2.554 11 G HA2 0.108 4.068 3.960 0.000 0.000 0.306 11 G HA3 0.108 4.068 3.960 0.000 0.000 0.306 11 G C -0.481 174.402 174.900 -0.027 0.000 1.320 11 G CA -0.432 44.648 45.100 -0.033 0.000 0.800 11 G HN 0.501 nan 8.290 nan 0.000 0.481 12 D N -0.418 119.965 120.400 -0.027 0.000 2.178 12 D HA 0.025 4.665 4.640 0.000 0.000 0.201 12 D C 1.596 177.885 176.300 -0.018 0.000 0.980 12 D CA 1.682 55.670 54.000 -0.021 0.000 0.842 12 D CB 0.116 40.904 40.800 -0.019 0.000 0.948 12 D HN 0.464 nan 8.370 nan 0.000 0.472 13 G N 0.208 108.995 108.800 -0.021 0.000 2.857 13 G HA2 0.287 4.247 3.960 0.000 0.000 0.217 13 G HA3 0.287 4.247 3.960 0.000 0.000 0.217 13 G C -1.772 173.115 174.900 -0.022 0.000 1.357 13 G CA -0.457 44.632 45.100 -0.019 0.000 1.033 13 G HN -0.082 nan 8.290 nan 0.000 0.571 14 P HA 0.070 nan 4.420 nan 0.000 0.231 14 P C 0.454 177.734 177.300 -0.033 0.000 1.168 14 P CA 0.106 63.192 63.100 -0.023 0.000 0.779 14 P CB 0.091 31.779 31.700 -0.019 0.000 0.844 15 V N 2.766 122.655 119.914 -0.043 0.000 2.485 15 V HA 0.062 4.182 4.120 0.000 0.000 0.287 15 V C 0.609 176.674 176.094 -0.049 0.000 1.022 15 V CA 0.539 62.803 62.300 -0.059 0.000 1.067 15 V CB -0.579 31.196 31.823 -0.080 0.000 0.967 15 V HN 0.340 nan 8.190 nan 0.000 0.479 16 Q N 3.915 123.685 119.800 -0.049 0.000 2.575 16 Q HA 0.862 5.202 4.340 0.000 0.000 0.290 16 Q C -0.518 175.457 176.000 -0.042 0.000 0.963 16 Q CA -0.755 55.025 55.803 -0.039 0.000 0.783 16 Q CB 2.597 31.317 28.738 -0.030 0.000 1.467 16 Q HN 0.840 nan 8.270 nan 0.000 0.402 17 G N 0.247 109.026 108.800 -0.035 0.000 2.349 17 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 17 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 17 G C -1.903 172.974 174.900 -0.038 0.000 1.380 17 G CA -0.824 44.251 45.100 -0.041 0.000 0.811 17 G HN 0.554 nan 8.290 nan 0.000 0.519 18 I N 0.715 121.251 120.570 -0.057 0.000 2.498 18 I HA 0.463 4.633 4.170 0.000 0.000 0.290 18 I C -0.895 175.146 176.117 -0.127 0.000 1.032 18 I CA -0.887 60.368 61.300 -0.075 0.000 1.073 18 I CB 1.969 39.919 38.000 -0.083 0.000 1.251 18 I HN 0.193 nan 8.210 nan 0.000 0.426 19 I N 5.242 125.733 120.570 -0.132 0.000 2.498 19 I HA 0.348 4.518 4.170 0.000 0.000 0.290 19 I C -0.496 175.390 176.117 -0.386 0.000 1.032 19 I CA -0.668 60.479 61.300 -0.254 0.000 1.073 19 I CB 1.792 39.718 38.000 -0.123 0.000 1.251 19 I HN 0.556 nan 8.210 nan 0.000 0.426 20 N N 5.138 123.384 118.700 -0.756 0.000 2.466 20 N HA 0.672 5.412 4.740 0.000 0.000 0.294 20 N C -1.271 173.755 175.510 -0.806 0.000 1.129 20 N CA -0.283 52.245 53.050 -0.871 0.000 0.931 20 N CB 1.529 38.948 38.487 -1.781 0.000 1.193 20 N HN 0.233 nan 8.380 nan 0.000 0.500 21 F N 0.111 119.926 119.950 -0.226 0.000 2.563 21 F HA 0.454 4.981 4.527 0.000 0.000 0.316 21 F C -0.008 175.891 175.800 0.165 0.000 1.076 21 F CA -0.711 57.307 58.000 0.029 0.000 0.921 21 F CB 2.027 41.040 39.000 0.021 0.000 1.209 21 F HN 0.347 nan 8.300 nan 0.000 0.462 22 E N 2.218 122.686 120.200 0.446 0.000 2.334 22 E HA 0.158 4.508 4.350 0.000 0.000 0.280 22 E C -1.733 175.009 176.600 0.236 0.000 0.899 22 E CA -0.550 56.057 56.400 0.345 0.000 0.813 22 E CB 1.361 31.308 29.700 0.412 0.000 1.318 22 E HN 0.712 nan 8.360 nan 0.000 0.399 23 Q N 4.944 124.850 119.800 0.177 0.000 2.400 23 Q HA 0.262 4.602 4.340 0.000 0.000 0.255 23 Q C 0.294 176.349 176.000 0.092 0.000 1.008 23 Q CA -0.383 55.496 55.803 0.127 0.000 0.841 23 Q CB 0.977 29.782 28.738 0.112 0.000 1.220 23 Q HN 0.520 nan 8.270 nan 0.000 0.474 24 K N 2.203 122.648 120.400 0.075 0.000 2.097 24 K HA -0.040 4.280 4.320 0.000 0.000 0.205 24 K C -0.238 176.389 176.600 0.043 0.000 1.050 24 K CA 1.107 57.426 56.287 0.054 0.000 0.938 24 K CB 0.350 32.873 32.500 0.038 0.000 0.718 24 K HN 0.599 nan 8.250 nan 0.000 0.442 25 E N -0.490 119.736 120.200 0.043 0.000 2.292 25 E HA 0.080 4.430 4.350 0.000 0.000 0.272 25 E C 0.293 176.912 176.600 0.032 0.000 0.881 25 E CA -0.246 56.173 56.400 0.032 0.000 0.754 25 E CB 2.005 31.720 29.700 0.025 0.000 1.201 25 E HN -0.001 nan 8.360 nan 0.000 0.425 26 S N 2.201 117.916 115.700 0.025 0.000 2.392 26 S HA -0.259 4.211 4.470 0.000 0.000 0.232 26 S C 1.323 175.933 174.600 0.015 0.000 1.041 26 S CA 1.783 59.995 58.200 0.021 0.000 1.026 26 S CB -0.358 62.850 63.200 0.012 0.000 0.845 26 S HN 0.695 nan 8.310 nan 0.000 0.465 27 N N 2.400 121.107 118.700 0.012 0.000 2.398 27 N HA 0.176 4.917 4.740 0.000 0.000 0.188 27 N C 0.610 176.130 175.510 0.017 0.000 1.122 27 N CA 0.582 53.635 53.050 0.006 0.000 0.866 27 N CB -0.346 38.142 38.487 0.001 0.000 0.970 27 N HN 0.500 nan 8.380 nan 0.000 0.462 28 G N 0.926 109.744 108.800 0.030 0.000 2.705 28 G HA2 0.545 4.505 3.960 0.000 0.000 0.299 28 G HA3 0.545 4.505 3.960 0.000 0.000 0.299 28 G C -2.794 172.139 174.900 0.056 0.000 1.315 28 G CA -1.317 43.805 45.100 0.038 0.000 1.045 28 G HN 0.069 nan 8.290 nan 0.000 0.517 29 P HA 0.359 nan 4.420 nan 0.000 0.276 29 P C -0.796 176.564 177.300 0.101 0.000 1.244 29 P CA -0.387 62.760 63.100 0.078 0.000 0.801 29 P CB 1.743 33.482 31.700 0.065 0.000 1.006 30 V N 2.631 122.623 119.914 0.131 0.000 2.357 30 V HA 0.227 4.347 4.120 0.000 0.000 0.284 30 V C 0.674 176.882 176.094 0.190 0.000 1.018 30 V CA -0.618 61.790 62.300 0.181 0.000 0.841 30 V CB 0.852 32.814 31.823 0.231 0.000 0.991 30 V HN 0.436 nan 8.190 nan 0.000 0.437 31 K N 3.588 124.105 120.400 0.195 0.000 2.322 31 K HA 0.516 4.836 4.320 0.000 0.000 0.283 31 K C -0.820 175.949 176.600 0.282 0.000 1.042 31 K CA -0.280 56.127 56.287 0.200 0.000 0.958 31 K CB 1.533 34.117 32.500 0.139 0.000 0.984 31 K HN 0.457 nan 8.250 nan 0.000 0.473 32 V N 4.369 124.404 119.914 0.202 0.000 2.409 32 V HA 0.487 4.607 4.120 0.000 0.000 0.291 32 V C -0.805 175.393 176.094 0.174 0.000 1.020 32 V CA -0.829 61.478 62.300 0.012 0.000 0.848 32 V CB 0.393 32.167 31.823 -0.083 0.000 0.990 32 V HN 0.931 nan 8.190 nan 0.000 0.430 33 W N 3.774 124.960 121.300 -0.190 0.000 3.118 33 W HA 0.938 5.598 4.660 0.000 0.000 0.328 33 W C -0.169 176.280 176.519 -0.118 0.000 1.239 33 W CA -0.084 57.190 57.345 -0.118 0.000 1.176 33 W CB 1.461 30.878 29.460 -0.072 0.000 1.433 33 W HN 0.989 nan 8.180 nan 0.000 0.562 34 G N 0.371 109.111 108.800 -0.100 0.000 2.344 34 G HA2 0.418 4.378 3.960 0.000 0.000 0.282 34 G HA3 0.418 4.378 3.960 0.000 0.000 0.282 34 G C -1.713 173.144 174.900 -0.072 0.000 1.281 34 G CA -0.330 44.652 45.100 -0.198 0.000 0.877 34 G HN 1.038 nan 8.290 nan 0.000 0.494 35 S N -0.418 115.230 115.700 -0.087 0.000 2.733 35 S HA 0.689 5.159 4.470 0.000 0.000 0.294 35 S C -0.579 173.974 174.600 -0.079 0.000 1.149 35 S CA -0.627 57.534 58.200 -0.065 0.000 1.034 35 S CB 0.326 63.507 63.200 -0.032 0.000 1.015 35 S HN 0.613 nan 8.310 nan 0.000 0.486 36 I N 4.963 125.474 120.570 -0.099 0.000 2.460 36 I HA 0.547 4.717 4.170 0.000 0.000 0.298 36 I C -0.037 176.029 176.117 -0.085 0.000 0.989 36 I CA -0.760 60.482 61.300 -0.098 0.000 1.173 36 I CB 1.843 39.762 38.000 -0.136 0.000 1.338 36 I HN 0.606 nan 8.210 nan 0.000 0.456 37 K N 2.323 122.679 120.400 -0.073 0.000 2.466 37 K HA 0.801 5.121 4.320 0.000 0.000 0.260 37 K C 0.293 176.855 176.600 -0.064 0.000 1.011 37 K CA -0.621 55.630 56.287 -0.061 0.000 0.871 37 K CB 1.859 34.334 32.500 -0.041 0.000 1.404 37 K HN 0.712 nan 8.250 nan 0.000 0.450 38 G N 0.165 108.935 108.800 -0.050 0.000 2.136 38 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 38 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 38 G C -0.416 174.449 174.900 -0.058 0.000 0.989 38 G CA 0.193 45.267 45.100 -0.044 0.000 0.682 38 G HN 0.341 nan 8.290 nan 0.000 0.522 39 L N 1.398 122.576 121.223 -0.075 0.000 2.334 39 L HA 0.566 4.906 4.340 0.000 0.000 0.277 39 L C 1.510 178.397 176.870 0.027 0.000 1.075 39 L CA -0.158 54.612 54.840 -0.117 0.000 0.804 39 L CB 1.420 43.336 42.059 -0.238 0.000 1.174 39 L HN 0.349 nan 8.230 nan 0.000 0.438 40 T N 0.253 114.884 114.554 0.128 0.000 2.902 40 T HA 0.024 4.374 4.350 0.000 0.000 0.301 40 T C 0.183 175.027 174.700 0.240 0.000 1.012 40 T CA -0.551 61.661 62.100 0.185 0.000 1.151 40 T CB 0.565 69.547 68.868 0.190 0.000 0.946 40 T HN 0.673 nan 8.240 nan 0.000 0.542 41 E N 2.404 122.669 120.200 0.109 0.000 2.452 41 E HA 0.400 4.750 4.350 0.000 0.000 0.261 41 E C 0.799 177.421 176.600 0.037 0.000 0.987 41 E CA 0.781 57.224 56.400 0.072 0.000 0.926 41 E CB -0.466 29.255 29.700 0.034 0.000 0.934 41 E HN 1.170 nan 8.360 nan 0.000 0.452 42 G N 2.529 111.344 108.800 0.023 0.000 2.342 42 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 42 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 42 G C -1.050 173.796 174.900 -0.091 0.000 1.243 42 G CA -0.525 44.547 45.100 -0.046 0.000 1.083 42 G HN 0.556 nan 8.290 nan 0.000 0.500 43 L N 1.529 122.657 121.223 -0.158 0.000 2.417 43 L HA 0.586 4.926 4.340 0.000 0.000 0.268 43 L C 0.469 177.129 176.870 -0.350 0.000 1.158 43 L CA -0.160 54.596 54.840 -0.140 0.000 0.819 43 L CB 0.868 42.883 42.059 -0.073 0.000 1.112 43 L HN 0.590 nan 8.230 nan 0.000 0.458 44 H N 1.154 120.236 119.070 0.019 0.000 2.771 44 H HA 0.305 4.861 4.556 0.000 0.000 0.361 44 H C -0.104 175.263 175.328 0.065 0.000 1.108 44 H CA -0.704 55.376 56.048 0.053 0.000 1.201 44 H CB 1.876 31.659 29.762 0.034 0.000 1.681 44 H HN 0.728 nan 8.280 nan 0.000 0.534 45 G N 1.152 110.086 108.800 0.224 0.000 2.491 45 G HA2 0.236 4.196 3.960 0.000 0.000 0.238 45 G HA3 0.236 4.196 3.960 0.000 0.000 0.238 45 G C -1.043 173.860 174.900 0.005 0.000 1.277 45 G CA 0.159 45.300 45.100 0.070 0.000 0.851 45 G HN 0.364 nan 8.290 nan 0.000 0.573 46 F N 2.116 121.631 119.950 -0.724 0.000 3.164 46 F HA 0.412 4.939 4.527 0.000 0.000 0.375 46 F C -0.789 174.684 175.800 -0.546 0.000 1.257 46 F CA -1.003 56.746 58.000 -0.418 0.000 1.171 46 F CB 0.768 39.674 39.000 -0.155 0.000 1.588 46 F HN 0.630 nan 8.300 nan 0.000 0.604 47 H N 2.543 121.541 119.070 -0.121 0.000 2.895 47 H HA 0.700 5.256 4.556 0.000 0.000 0.373 47 H C -1.198 174.054 175.328 -0.127 0.000 1.174 47 H CA -1.351 54.574 56.048 -0.204 0.000 1.144 47 H CB 2.194 31.707 29.762 -0.415 0.000 1.793 47 H HN 0.170 nan 8.280 nan 0.000 0.551 48 V N 3.102 123.022 119.914 0.010 0.000 2.385 48 V HA 0.109 4.229 4.120 0.000 0.000 0.269 48 V C 0.159 176.290 176.094 0.062 0.000 1.043 48 V CA -0.334 61.991 62.300 0.041 0.000 0.906 48 V CB 0.033 31.871 31.823 0.025 0.000 0.995 48 V HN 0.737 nan 8.190 nan 0.000 0.467 49 H N 2.716 121.753 119.070 -0.054 0.000 2.495 49 H HA 0.221 4.777 4.556 0.000 0.000 0.350 49 H C 0.875 176.118 175.328 -0.142 0.000 1.202 49 H CA -0.397 55.621 56.048 -0.049 0.000 1.322 49 H CB 2.124 31.880 29.762 -0.011 0.000 1.544 49 H HN 0.722 nan 8.280 nan 0.000 0.565 50 E N 1.494 121.618 120.200 -0.126 0.000 2.031 50 E HA -0.121 4.229 4.350 0.000 0.000 0.193 50 E C -0.409 175.906 176.600 -0.475 0.000 0.994 50 E CA 1.120 57.263 56.400 -0.428 0.000 0.800 50 E CB 0.207 29.404 29.700 -0.839 0.000 0.752 50 E HN 0.244 nan 8.360 nan 0.000 0.447 51 F N -0.559 119.391 119.950 0.001 0.000 2.421 51 F HA 0.394 4.921 4.527 0.000 0.000 0.337 51 F C 1.072 176.845 175.800 -0.045 0.000 1.105 51 F CA -0.724 57.258 58.000 -0.030 0.000 1.049 51 F CB 1.629 40.627 39.000 -0.002 0.000 1.139 51 F HN -0.083 nan 8.300 nan 0.000 0.479 52 G N 1.227 110.105 108.800 0.129 0.000 3.452 52 G HA2 0.005 3.965 3.960 0.000 0.000 0.258 52 G HA3 0.005 3.965 3.960 0.000 0.000 0.258 52 G C -0.482 174.444 174.900 0.042 0.000 1.305 52 G CA -0.123 45.002 45.100 0.041 0.000 1.514 52 G HN 0.508 nan 8.290 nan 0.000 0.593 53 D N 0.043 120.488 120.400 0.076 0.000 2.280 53 D HA 0.191 4.831 4.640 0.000 0.000 0.236 53 D C 0.143 176.454 176.300 0.018 0.000 1.082 53 D CA -0.554 53.463 54.000 0.028 0.000 0.834 53 D CB 1.251 42.055 40.800 0.006 0.000 1.100 53 D HN 0.035 nan 8.370 nan 0.000 0.486 54 N N 1.603 120.301 118.700 -0.003 0.000 2.200 54 N HA 0.068 4.808 4.740 0.000 0.000 0.224 54 N C 1.132 176.634 175.510 -0.014 0.000 1.179 54 N CA -0.064 52.980 53.050 -0.010 0.000 0.877 54 N CB 0.640 39.119 38.487 -0.014 0.000 1.072 54 N HN 0.248 nan 8.380 nan 0.000 0.519 55 T N -0.046 114.498 114.554 -0.017 0.000 2.536 55 T HA -0.207 4.143 4.350 0.000 0.000 0.263 55 T C 1.123 175.813 174.700 -0.017 0.000 1.115 55 T CA 1.811 63.898 62.100 -0.020 0.000 1.180 55 T CB -0.276 68.575 68.868 -0.028 0.000 0.864 55 T HN 0.340 nan 8.240 nan 0.000 0.419 56 A N 0.848 123.660 122.820 -0.014 0.000 3.181 56 A HA 0.624 4.944 4.320 0.000 0.000 0.293 56 A C 1.109 178.686 177.584 -0.011 0.000 1.346 56 A CA 0.376 52.406 52.037 -0.011 0.000 1.018 56 A CB -1.034 17.961 19.000 -0.008 0.000 1.093 56 A HN 0.906 nan 8.150 nan 0.000 0.629 57 G N -0.913 107.878 108.800 -0.015 0.000 2.512 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.240 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.240 57 G C 0.994 175.878 174.900 -0.026 0.000 1.246 57 G CA -0.114 44.974 45.100 -0.021 0.000 0.919 57 G HN 0.725 nan 8.290 nan 0.000 0.577 58 c N 0.557 119.132 118.600 -0.041 0.000 2.446 58 c HA 0.132 4.702 4.570 0.000 0.000 0.279 58 c C 3.190 177.248 174.090 -0.053 0.000 1.366 58 c CA 2.074 58.362 56.329 -0.067 0.000 1.763 58 c CB -1.513 40.934 42.510 -0.106 0.000 1.929 58 c HN 0.856 nan 8.230 nan 0.000 0.509 59 T N 1.049 115.590 114.554 -0.023 0.000 2.803 59 T HA -0.150 4.200 4.350 0.000 0.000 0.269 59 T C 1.842 176.569 174.700 0.046 0.000 1.052 59 T CA 1.856 63.963 62.100 0.012 0.000 1.136 59 T CB -0.311 68.566 68.868 0.016 0.000 0.864 59 T HN 0.607 nan 8.240 nan 0.000 0.467 60 S N 1.665 117.385 115.700 0.034 0.000 2.442 60 S HA 0.038 4.508 4.470 0.000 0.000 0.236 60 S C 2.498 177.178 174.600 0.134 0.000 1.007 60 S CA 0.658 58.890 58.200 0.054 0.000 0.965 60 S CB -0.458 62.752 63.200 0.016 0.000 0.773 60 S HN 0.632 nan 8.310 nan 0.000 0.504 61 A N 1.291 124.182 122.820 0.118 0.000 2.125 61 A HA 0.371 4.691 4.320 0.000 0.000 0.219 61 A C 1.541 179.315 177.584 0.316 0.000 1.156 61 A CA 1.106 53.249 52.037 0.177 0.000 0.671 61 A CB -1.206 17.803 19.000 0.015 0.000 0.794 61 A HN 0.893 nan 8.150 nan 0.000 0.459 62 G N -1.108 107.887 108.800 0.324 0.000 2.593 62 G HA2 -0.170 3.790 3.960 0.000 0.000 0.237 62 G HA3 -0.170 3.790 3.960 0.000 0.000 0.237 62 G C -2.473 172.612 174.900 0.307 0.000 1.312 62 G CA -0.108 45.194 45.100 0.336 0.000 0.896 62 G HN 0.563 nan 8.290 nan 0.000 0.574 63 P HA 0.299 nan 4.420 nan 0.000 0.297 63 P C -0.203 177.031 177.300 -0.110 0.000 1.307 63 P CA -0.609 62.531 63.100 0.067 0.000 0.773 63 P CB 0.386 32.060 31.700 -0.043 0.000 1.265 64 H N -0.747 118.042 119.070 -0.469 0.000 3.001 64 H HA -0.025 4.531 4.556 0.000 0.000 0.334 64 H C -0.028 175.102 175.328 -0.330 0.000 1.034 64 H CA -0.298 55.435 56.048 -0.524 0.000 1.420 64 H CB -0.019 29.503 29.762 -0.401 0.000 1.405 64 H HN 0.278 nan 8.280 nan 0.000 0.593 65 F N 4.158 123.950 119.950 -0.263 0.000 2.557 65 F HA -0.020 4.507 4.527 0.000 0.000 0.384 65 F C 0.206 175.881 175.800 -0.209 0.000 1.057 65 F CA -0.434 57.429 58.000 -0.229 0.000 1.169 65 F CB -0.124 38.774 39.000 -0.170 0.000 1.070 65 F HN 0.466 nan 8.300 nan 0.000 0.554 66 N N 8.141 126.544 118.700 -0.495 0.000 2.716 66 N HA 0.297 5.037 4.740 0.000 0.000 0.245 66 N C -2.220 173.032 175.510 -0.430 0.000 1.495 66 N CA -1.419 51.336 53.050 -0.492 0.000 0.759 66 N CB 0.706 38.910 38.487 -0.472 0.000 1.261 66 N HN 0.270 nan 8.380 nan 0.000 0.515 67 P HA 0.050 nan 4.420 nan 0.000 0.227 67 P C 0.816 177.999 177.300 -0.195 0.000 1.161 67 P CA 0.516 63.414 63.100 -0.336 0.000 0.788 67 P CB 0.667 32.138 31.700 -0.381 0.000 0.822 68 L N -0.437 120.658 121.223 -0.214 0.000 2.629 68 L HA 0.155 4.495 4.340 0.000 0.000 0.230 68 L C 0.270 177.094 176.870 -0.077 0.000 1.151 68 L CA -0.065 54.709 54.840 -0.110 0.000 0.924 68 L CB -0.765 41.235 42.059 -0.099 0.000 1.137 68 L HN -0.126 nan 8.230 nan 0.000 0.457 69 S N 0.330 115.977 115.700 -0.089 0.000 3.614 69 S HA -0.192 4.278 4.470 0.000 0.000 0.360 69 S C 0.517 175.107 174.600 -0.016 0.000 1.023 69 S CA 0.768 58.936 58.200 -0.052 0.000 1.114 69 S CB -1.169 62.009 63.200 -0.037 0.000 0.907 69 S HN 0.538 nan 8.310 nan 0.000 0.470 70 R N 0.531 121.041 120.500 0.017 0.000 2.705 70 R HA 0.512 4.852 4.340 0.000 0.000 0.246 70 R C 0.213 176.579 176.300 0.110 0.000 1.142 70 R CA -1.004 55.119 56.100 0.038 0.000 1.114 70 R CB 0.578 30.877 30.300 -0.000 0.000 1.256 70 R HN 0.050 nan 8.270 nan 0.000 0.536 71 K N 0.866 121.267 120.400 0.001 0.000 2.098 71 K HA 0.111 4.431 4.320 0.000 0.000 0.257 71 K C -0.138 176.221 176.600 -0.401 0.000 0.999 71 K CA -0.454 55.797 56.287 -0.060 0.000 0.924 71 K CB 0.716 33.177 32.500 -0.065 0.000 1.028 71 K HN 0.498 nan 8.250 nan 0.000 0.466 72 H N -0.695 117.986 119.070 -0.649 0.000 2.852 72 H HA 0.320 4.876 4.556 0.000 0.000 0.362 72 H C 0.192 175.271 175.328 -0.416 0.000 1.122 72 H CA 1.412 56.924 56.048 -0.892 0.000 1.419 72 H CB 0.587 30.041 29.762 -0.513 0.000 1.401 72 H HN 0.741 nan 8.280 nan 0.000 0.609 73 G N 1.003 109.173 108.800 -1.051 0.000 2.488 73 G HA2 0.452 4.412 3.960 0.000 0.000 0.301 73 G HA3 0.452 4.412 3.960 0.000 0.000 0.301 73 G C -0.554 174.038 174.900 -0.513 0.000 1.339 73 G CA -0.459 44.288 45.100 -0.588 0.000 0.803 73 G HN 0.865 nan 8.290 nan 0.000 0.482 74 G N -0.535 108.123 108.800 -0.236 0.000 2.537 74 G HA2 0.553 4.513 3.960 0.000 0.000 0.273 74 G HA3 0.553 4.513 3.960 0.000 0.000 0.273 74 G C -0.813 174.038 174.900 -0.083 0.000 1.189 74 G CA -0.722 44.310 45.100 -0.112 0.000 0.881 74 G HN 0.378 nan 8.290 nan 0.000 0.535 75 P HA -0.081 nan 4.420 nan 0.000 0.217 75 P C 1.298 178.595 177.300 -0.005 0.000 1.150 75 P CA 1.205 64.305 63.100 0.000 0.000 0.832 75 P CB 0.289 32.014 31.700 0.042 0.000 0.787 76 K N -0.577 119.819 120.400 -0.005 0.000 2.217 76 K HA -0.018 4.302 4.320 0.000 0.000 0.202 76 K C 0.498 177.087 176.600 -0.020 0.000 1.051 76 K CA 0.442 56.725 56.287 -0.005 0.000 0.952 76 K CB -0.507 31.991 32.500 -0.002 0.000 0.736 76 K HN 0.206 nan 8.250 nan 0.000 0.453 77 D N 1.582 121.958 120.400 -0.039 0.000 2.472 77 D HA -0.078 4.562 4.640 0.000 0.000 0.237 77 D C 1.027 177.297 176.300 -0.050 0.000 1.141 77 D CA 0.419 54.387 54.000 -0.053 0.000 0.875 77 D CB 1.156 41.904 40.800 -0.086 0.000 1.192 77 D HN 0.212 nan 8.370 nan 0.000 0.450 78 E N 1.569 121.744 120.200 -0.041 0.000 2.028 78 E HA -0.202 4.148 4.350 0.000 0.000 0.190 78 E C 0.232 176.800 176.600 -0.053 0.000 0.984 78 E CA 0.504 56.883 56.400 -0.035 0.000 0.800 78 E CB 0.164 29.850 29.700 -0.024 0.000 0.758 78 E HN 0.279 nan 8.360 nan 0.000 0.448 79 E N 1.403 121.565 120.200 -0.064 0.000 1.795 79 E HA 0.003 4.353 4.350 0.000 0.000 0.261 79 E C -0.877 175.641 176.600 -0.136 0.000 1.238 79 E CA 0.041 56.391 56.400 -0.083 0.000 1.001 79 E CB -0.148 29.508 29.700 -0.073 0.000 1.065 79 E HN 0.249 nan 8.360 nan 0.000 0.418 80 R N 1.823 122.238 120.500 -0.143 0.000 2.817 80 R HA 0.477 4.818 4.340 0.000 0.000 0.268 80 R C -0.729 175.482 176.300 -0.148 0.000 1.027 80 R CA -0.974 54.995 56.100 -0.218 0.000 0.928 80 R CB 0.737 30.935 30.300 -0.169 0.000 1.228 80 R HN 0.317 nan 8.270 nan 0.000 0.469 81 H N -0.196 118.807 119.070 -0.112 0.000 2.629 81 H HA 0.067 4.623 4.556 0.000 0.000 0.357 81 H C 1.119 176.358 175.328 -0.149 0.000 1.121 81 H CA -0.656 55.325 56.048 -0.112 0.000 1.406 81 H CB 1.618 31.377 29.762 -0.005 0.000 1.456 81 H HN 0.278 nan 8.280 nan 0.000 0.579 82 V N 2.750 122.576 119.914 -0.146 0.000 2.380 82 V HA -0.238 3.882 4.120 0.000 0.000 0.251 82 V C 2.246 178.318 176.094 -0.037 0.000 1.063 82 V CA 2.355 64.513 62.300 -0.236 0.000 1.055 82 V CB -0.658 30.807 31.823 -0.598 0.000 0.657 82 V HN 1.072 nan 8.190 nan 0.000 0.455 83 G N -0.971 107.853 108.800 0.040 0.000 2.920 83 G HA2 -0.052 3.909 3.960 0.000 0.000 0.208 83 G HA3 -0.052 3.909 3.960 0.000 0.000 0.208 83 G C 0.184 175.152 174.900 0.113 0.000 1.159 83 G CA -0.116 45.059 45.100 0.124 0.000 0.784 83 G HN 0.445 nan 8.290 nan 0.000 0.535 84 D N 0.950 121.438 120.400 0.146 0.000 2.416 84 D HA 0.154 4.794 4.640 0.000 0.000 0.240 84 D C 1.226 177.617 176.300 0.151 0.000 1.250 84 D CA 0.020 54.147 54.000 0.211 0.000 0.967 84 D CB 1.020 41.855 40.800 0.059 0.000 1.059 84 D HN 0.125 nan 8.370 nan 0.000 0.512 85 L N 1.247 122.560 121.223 0.150 0.000 2.611 85 L HA 0.174 4.514 4.340 0.000 0.000 0.229 85 L C 1.611 178.573 176.870 0.152 0.000 1.137 85 L CA -0.050 54.855 54.840 0.108 0.000 0.901 85 L CB -0.341 41.735 42.059 0.029 0.000 1.098 85 L HN 0.548 nan 8.230 nan 0.000 0.456 86 G N 0.664 109.565 108.800 0.168 0.000 2.514 86 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 86 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 86 G C -0.164 174.811 174.900 0.125 0.000 1.150 86 G CA -0.356 44.836 45.100 0.152 0.000 0.959 86 G HN 0.277 nan 8.290 nan 0.000 0.556 87 N N 0.053 118.822 118.700 0.114 0.000 2.362 87 N HA 0.659 5.399 4.740 0.000 0.000 0.299 87 N C -0.163 175.372 175.510 0.041 0.000 1.170 87 N CA 0.327 53.428 53.050 0.085 0.000 0.825 87 N CB 2.053 40.576 38.487 0.060 0.000 1.299 87 N HN 1.346 nan 8.380 nan 0.000 0.502 88 V N -1.715 118.186 119.914 -0.021 0.000 2.680 88 V HA 0.662 4.782 4.120 0.000 0.000 0.309 88 V C -0.037 176.041 176.094 -0.027 0.000 1.052 88 V CA -0.574 61.650 62.300 -0.126 0.000 0.908 88 V CB 1.569 33.156 31.823 -0.394 0.000 1.001 88 V HN 0.504 nan 8.190 nan 0.000 0.431 89 T N 3.923 118.458 114.554 -0.031 0.000 2.767 89 T HA 0.754 5.104 4.350 0.000 0.000 0.284 89 T C 0.121 174.832 174.700 0.018 0.000 0.973 89 T CA 0.148 62.252 62.100 0.006 0.000 0.996 89 T CB 1.253 70.118 68.868 -0.005 0.000 0.927 89 T HN 1.340 nan 8.240 nan 0.000 0.456 90 A N 3.656 126.519 122.820 0.070 0.000 2.292 90 A HA 0.640 4.960 4.320 0.000 0.000 0.319 90 A C 0.040 177.647 177.584 0.039 0.000 1.206 90 A CA -0.933 51.143 52.037 0.065 0.000 0.835 90 A CB 0.424 19.513 19.000 0.148 0.000 1.164 90 A HN 0.837 nan 8.150 nan 0.000 0.505 91 D N 2.361 122.772 120.400 0.018 0.000 2.340 91 D HA 0.223 4.863 4.640 0.000 0.000 0.251 91 D C 0.798 177.106 176.300 0.014 0.000 1.080 91 D CA -0.656 53.351 54.000 0.012 0.000 0.971 91 D CB 0.678 41.480 40.800 0.003 0.000 1.137 91 D HN 0.322 nan 8.370 nan 0.000 0.475 92 K N 1.705 122.112 120.400 0.011 0.000 2.091 92 K HA -0.299 4.021 4.320 0.000 0.000 0.225 92 K C 0.863 177.470 176.600 0.010 0.000 1.028 92 K CA 2.558 58.851 56.287 0.010 0.000 0.965 92 K CB -1.541 30.963 32.500 0.006 0.000 0.786 92 K HN 0.711 nan 8.250 nan 0.000 0.459 93 D N -0.416 119.987 120.400 0.006 0.000 2.323 93 D HA 0.262 4.902 4.640 0.000 0.000 0.239 93 D C 0.947 177.248 176.300 0.000 0.000 1.129 93 D CA 0.673 54.674 54.000 0.003 0.000 0.865 93 D CB 0.035 40.835 40.800 -0.000 0.000 0.913 93 D HN 0.548 nan 8.370 nan 0.000 0.517 94 G N -0.594 108.209 108.800 0.005 0.000 2.176 94 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 94 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 94 G C 0.241 175.131 174.900 -0.016 0.000 0.979 94 G CA 0.051 45.151 45.100 0.001 0.000 0.641 94 G HN 0.372 nan 8.290 nan 0.000 0.530 95 V N 0.945 120.850 119.914 -0.014 0.000 2.546 95 V HA 0.705 4.825 4.120 0.000 0.000 0.284 95 V C 0.634 176.710 176.094 -0.029 0.000 1.050 95 V CA 0.276 62.561 62.300 -0.026 0.000 0.981 95 V CB 1.612 33.424 31.823 -0.018 0.000 0.990 95 V HN 1.243 nan 8.190 nan 0.000 0.474 96 A N 3.777 126.565 122.820 -0.053 0.000 2.323 96 A HA 0.517 4.837 4.320 0.000 0.000 0.305 96 A C -0.501 177.036 177.584 -0.077 0.000 1.275 96 A CA -0.622 51.375 52.037 -0.066 0.000 0.804 96 A CB 0.389 19.328 19.000 -0.102 0.000 1.152 96 A HN 0.742 nan 8.150 nan 0.000 0.487 97 D N 2.912 123.281 120.400 -0.051 0.000 2.453 97 D HA 0.228 4.868 4.640 0.000 0.000 0.223 97 D C 0.114 176.390 176.300 -0.040 0.000 1.183 97 D CA 0.364 54.344 54.000 -0.033 0.000 0.933 97 D CB 1.112 41.907 40.800 -0.007 0.000 1.038 97 D HN 0.242 nan 8.370 nan 0.000 0.513 98 V N 1.845 121.715 119.914 -0.072 0.000 2.572 98 V HA 0.135 4.255 4.120 0.000 0.000 0.291 98 V C 0.841 176.947 176.094 0.020 0.000 1.039 98 V CA 0.243 62.487 62.300 -0.094 0.000 1.055 98 V CB 1.264 32.970 31.823 -0.196 0.000 0.969 98 V HN 0.433 nan 8.190 nan 0.000 0.482 99 S N 6.279 121.996 115.700 0.028 0.000 2.385 99 S HA 0.544 5.014 4.470 0.000 0.000 0.191 99 S C -0.898 173.742 174.600 0.066 0.000 1.196 99 S CA -0.569 57.678 58.200 0.078 0.000 1.178 99 S CB -0.032 63.199 63.200 0.051 0.000 1.258 99 S HN 0.527 nan 8.310 nan 0.000 0.430 100 I N 2.526 123.154 120.570 0.096 0.000 2.750 100 I HA 0.568 4.738 4.170 0.000 0.000 0.308 100 I C -0.037 176.143 176.117 0.104 0.000 1.016 100 I CA -0.796 60.564 61.300 0.101 0.000 1.098 100 I CB 2.141 40.230 38.000 0.147 0.000 1.279 100 I HN 0.548 nan 8.210 nan 0.000 0.454 101 E N 3.126 123.379 120.200 0.089 0.000 2.263 101 E HA 0.381 4.731 4.350 0.000 0.000 0.268 101 E C -1.898 174.755 176.600 0.089 0.000 0.884 101 E CA -0.506 55.947 56.400 0.088 0.000 0.766 101 E CB 2.156 31.891 29.700 0.059 0.000 1.196 101 E HN 0.571 nan 8.360 nan 0.000 0.416 102 D N 1.334 121.799 120.400 0.107 0.000 2.601 102 D HA 0.383 5.023 4.640 0.000 0.000 0.230 102 D C -0.454 175.907 176.300 0.102 0.000 1.106 102 D CA -0.453 53.608 54.000 0.102 0.000 0.873 102 D CB 2.103 42.974 40.800 0.120 0.000 1.515 102 D HN 0.231 nan 8.370 nan 0.000 0.468 103 S N 0.394 116.147 115.700 0.088 0.000 2.526 103 S HA 0.084 4.554 4.470 0.000 0.000 0.220 103 S C 1.507 176.172 174.600 0.109 0.000 1.017 103 S CA -0.224 58.028 58.200 0.087 0.000 0.930 103 S CB 0.627 63.865 63.200 0.064 0.000 0.856 103 S HN 0.369 nan 8.310 nan 0.000 0.497 104 V N 3.081 123.061 119.914 0.110 0.000 2.379 104 V HA 0.127 4.247 4.120 0.000 0.000 0.243 104 V C 1.207 177.417 176.094 0.193 0.000 1.035 104 V CA 0.681 63.063 62.300 0.136 0.000 1.035 104 V CB -0.571 31.282 31.823 0.049 0.000 0.673 104 V HN 0.576 nan 8.190 nan 0.000 0.457 105 I N -1.135 119.525 120.570 0.149 0.000 3.060 105 I HA 0.462 4.632 4.170 0.000 0.000 0.285 105 I C 0.111 176.343 176.117 0.191 0.000 1.190 105 I CA 0.564 61.969 61.300 0.174 0.000 1.363 105 I CB 0.780 38.878 38.000 0.163 0.000 1.396 105 I HN 0.120 nan 8.210 nan 0.000 0.607 106 S N 2.866 118.674 115.700 0.180 0.000 2.570 106 S HA 0.506 4.976 4.470 0.000 0.000 0.270 106 S C -0.128 174.514 174.600 0.069 0.000 1.149 106 S CA -0.876 57.402 58.200 0.131 0.000 0.837 106 S CB 1.532 64.809 63.200 0.129 0.000 1.124 106 S HN 0.704 nan 8.310 nan 0.000 0.465 107 L N 2.636 123.886 121.223 0.045 0.000 2.653 107 L HA 0.344 4.684 4.340 0.000 0.000 0.232 107 L C 0.054 176.927 176.870 0.006 0.000 1.169 107 L CA -0.031 54.808 54.840 -0.002 0.000 0.951 107 L CB -0.192 41.873 42.059 0.011 0.000 1.181 107 L HN 0.653 nan 8.230 nan 0.000 0.460 108 S N -1.624 114.092 115.700 0.027 0.000 2.548 108 S HA 0.761 5.231 4.470 0.000 0.000 0.278 108 S C -0.216 174.402 174.600 0.031 0.000 1.150 108 S CA -0.198 58.015 58.200 0.022 0.000 0.907 108 S CB 2.180 65.389 63.200 0.016 0.000 1.108 108 S HN 0.376 nan 8.310 nan 0.000 0.459 109 G N 2.696 111.514 108.800 0.030 0.000 2.508 109 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 109 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 109 G C 0.141 175.085 174.900 0.074 0.000 1.287 109 G CA 0.665 45.782 45.100 0.029 0.000 0.916 109 G HN 0.961 nan 8.290 nan 0.000 0.574 110 D N -0.909 119.529 120.400 0.064 0.000 2.133 110 D HA -0.086 4.554 4.640 0.000 0.000 0.195 110 D C 1.847 178.342 176.300 0.325 0.000 0.997 110 D CA 1.942 56.031 54.000 0.148 0.000 0.840 110 D CB -0.135 40.726 40.800 0.101 0.000 0.947 110 D HN 0.576 nan 8.370 nan 0.000 0.452 111 H N -1.181 117.957 119.070 0.114 0.000 2.536 111 H HA 0.152 4.708 4.556 0.000 0.000 0.276 111 H C 0.252 175.729 175.328 0.249 0.000 1.019 111 H CA -0.892 55.267 56.048 0.186 0.000 1.159 111 H CB 0.017 29.837 29.762 0.097 0.000 1.373 111 H HN 0.146 nan 8.280 nan 0.000 0.584 112 C N 2.660 122.113 119.300 0.254 0.000 2.601 112 C HA -0.022 4.438 4.460 0.000 0.000 0.405 112 C C 2.146 177.109 174.990 -0.045 0.000 1.441 112 C CA -0.232 58.837 59.018 0.085 0.000 1.555 112 C CB -1.704 26.054 27.740 0.030 0.000 2.450 112 C HN 0.638 nan 8.230 nan 0.000 0.614 113 I N 4.631 125.137 120.570 -0.107 0.000 3.419 113 I HA 0.278 4.448 4.170 0.000 0.000 0.286 113 I C 0.756 176.684 176.117 -0.314 0.000 1.268 113 I CA 0.165 61.294 61.300 -0.285 0.000 1.414 113 I CB -0.303 37.563 38.000 -0.224 0.000 1.074 113 I HN 0.476 nan 8.210 nan 0.000 0.457 114 I N 3.434 123.862 120.570 -0.238 0.000 2.683 114 I HA 0.148 4.318 4.170 0.000 0.000 0.286 114 I C 1.468 177.481 176.117 -0.174 0.000 1.175 114 I CA 1.289 62.464 61.300 -0.209 0.000 1.429 114 I CB 0.487 38.402 38.000 -0.142 0.000 1.371 114 I HN 0.556 nan 8.210 nan 0.000 0.569 115 G N 5.012 113.720 108.800 -0.153 0.000 2.176 115 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 115 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 115 G C 0.319 175.146 174.900 -0.122 0.000 0.979 115 G CA -0.328 44.705 45.100 -0.112 0.000 0.641 115 G HN 0.601 nan 8.290 nan 0.000 0.530 116 R N -0.422 119.966 120.500 -0.186 0.000 2.875 116 R HA 0.682 5.022 4.340 0.000 0.000 0.251 116 R C -0.496 175.726 176.300 -0.129 0.000 1.123 116 R CA -0.454 55.531 56.100 -0.191 0.000 1.064 116 R CB 0.850 30.925 30.300 -0.375 0.000 1.205 116 R HN 0.102 nan 8.270 nan 0.000 0.503 117 T N 1.806 116.315 114.554 -0.075 0.000 2.799 117 T HA 0.274 4.624 4.350 0.000 0.000 0.286 117 T C -0.572 174.122 174.700 -0.010 0.000 0.973 117 T CA -0.520 61.560 62.100 -0.033 0.000 1.035 117 T CB 0.851 69.711 68.868 -0.013 0.000 0.932 117 T HN 0.142 nan 8.240 nan 0.000 0.469 118 L N 4.805 126.024 121.223 -0.006 0.000 2.357 118 L HA 0.736 5.076 4.340 0.000 0.000 0.273 118 L C -0.975 175.903 176.870 0.012 0.000 1.080 118 L CA -0.184 54.662 54.840 0.009 0.000 0.803 118 L CB 1.145 43.243 42.059 0.065 0.000 1.174 118 L HN 0.434 nan 8.230 nan 0.000 0.443 119 V N 5.114 125.052 119.914 0.039 0.000 2.655 119 V HA 0.360 4.480 4.120 0.000 0.000 0.301 119 V C -0.712 175.528 176.094 0.243 0.000 1.082 119 V CA -0.685 61.650 62.300 0.059 0.000 0.899 119 V CB 1.907 33.672 31.823 -0.098 0.000 1.014 119 V HN 0.600 nan 8.190 nan 0.000 0.429 120 V N 5.154 125.195 119.914 0.211 0.000 2.617 120 V HA 0.618 4.738 4.120 0.000 0.000 0.298 120 V C -0.414 175.778 176.094 0.164 0.000 1.048 120 V CA -0.095 62.375 62.300 0.283 0.000 0.964 120 V CB 1.625 33.536 31.823 0.146 0.000 1.004 120 V HN 0.894 nan 8.190 nan 0.000 0.466 121 H N 3.046 122.212 119.070 0.159 0.000 2.710 121 H HA 0.311 4.867 4.556 0.000 0.000 0.361 121 H C 0.454 175.938 175.328 0.261 0.000 1.175 121 H CA -0.150 56.016 56.048 0.197 0.000 1.206 121 H CB 2.346 32.263 29.762 0.258 0.000 1.750 121 H HN 0.862 nan 8.280 nan 0.000 0.553 122 E N 1.789 122.168 120.200 0.297 0.000 2.007 122 E HA -0.109 4.241 4.350 0.000 0.000 0.194 122 E C -0.223 176.554 176.600 0.295 0.000 0.999 122 E CA 1.232 57.785 56.400 0.256 0.000 0.811 122 E CB 0.314 30.108 29.700 0.157 0.000 0.762 122 E HN 0.436 nan 8.360 nan 0.000 0.450 123 K N -0.333 120.197 120.400 0.216 0.000 2.419 123 K HA 0.536 4.856 4.320 0.000 0.000 0.246 123 K C -0.555 176.091 176.600 0.076 0.000 1.037 123 K CA -0.480 55.861 56.287 0.090 0.000 0.982 123 K CB 1.207 33.756 32.500 0.083 0.000 1.283 123 K HN 0.131 nan 8.250 nan 0.000 0.500 124 A N 1.065 123.886 122.820 0.001 0.000 2.340 124 A HA 0.089 4.410 4.320 0.000 0.000 0.268 124 A C -0.569 177.065 177.584 0.084 0.000 1.100 124 A CA -0.302 51.746 52.037 0.020 0.000 0.803 124 A CB 0.305 19.291 19.000 -0.024 0.000 1.043 124 A HN 0.670 nan 8.150 nan 0.000 0.488 125 D N 1.214 121.690 120.400 0.127 0.000 2.343 125 D HA 0.137 4.777 4.640 0.000 0.000 0.255 125 D C 0.389 176.777 176.300 0.147 0.000 1.187 125 D CA -0.092 54.024 54.000 0.193 0.000 0.875 125 D CB 0.947 41.951 40.800 0.341 0.000 1.136 125 D HN 0.521 nan 8.370 nan 0.000 0.469 126 D N 3.948 124.424 120.400 0.126 0.000 2.336 126 D HA -0.077 4.563 4.640 0.000 0.000 0.229 126 D C 1.099 177.452 176.300 0.089 0.000 1.061 126 D CA -0.103 53.948 54.000 0.085 0.000 0.875 126 D CB -0.562 40.272 40.800 0.058 0.000 0.904 126 D HN 0.563 nan 8.370 nan 0.000 0.525 127 L N -1.192 120.113 121.223 0.136 0.000 3.843 127 L HA -0.262 4.078 4.340 0.000 0.000 0.411 127 L C 1.444 178.319 176.870 0.008 0.000 1.205 127 L CA 0.249 55.122 54.840 0.056 0.000 0.945 127 L CB -2.180 39.891 42.059 0.021 0.000 1.929 127 L HN 0.453 nan 8.230 nan 0.000 0.934 128 G N -0.670 108.188 108.800 0.097 0.000 2.179 128 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 128 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 128 G C 0.674 175.584 174.900 0.017 0.000 0.977 128 G CA 0.636 45.771 45.100 0.057 0.000 0.641 128 G HN 0.516 nan 8.290 nan 0.000 0.533 129 K N 0.778 121.188 120.400 0.016 0.000 2.520 129 K HA 0.327 4.647 4.320 0.000 0.000 0.205 129 K C 2.132 178.738 176.600 0.010 0.000 1.035 129 K CA 0.341 56.632 56.287 0.006 0.000 1.188 129 K CB 0.377 32.879 32.500 0.003 0.000 0.894 129 K HN 0.311 nan 8.250 nan 0.000 0.497 130 G N 0.656 109.465 108.800 0.015 0.000 2.464 130 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 130 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 130 G C 1.132 176.035 174.900 0.006 0.000 1.138 130 G CA 0.680 45.787 45.100 0.013 0.000 0.793 130 G HN 0.435 nan 8.290 nan 0.000 0.539 131 G N 0.379 109.180 108.800 0.002 0.000 2.299 131 G HA2 -0.331 3.630 3.960 0.000 0.000 0.237 131 G HA3 -0.331 3.630 3.960 0.000 0.000 0.237 131 G C 0.610 175.509 174.900 -0.002 0.000 1.027 131 G CA 0.621 45.720 45.100 -0.001 0.000 0.619 131 G HN 1.030 nan 8.290 nan 0.000 0.513 132 N N 1.060 119.759 118.700 -0.002 0.000 2.379 132 N HA 0.468 5.208 4.740 0.000 0.000 0.260 132 N C 1.073 176.578 175.510 -0.008 0.000 1.254 132 N CA 0.438 53.485 53.050 -0.004 0.000 0.958 132 N CB 0.676 39.161 38.487 -0.003 0.000 1.208 132 N HN 0.291 nan 8.380 nan 0.000 0.532 133 E N -0.083 120.112 120.200 -0.010 0.000 2.031 133 E HA -0.256 4.094 4.350 0.000 0.000 0.193 133 E C 1.373 177.959 176.600 -0.023 0.000 0.994 133 E CA 1.583 57.975 56.400 -0.014 0.000 0.800 133 E CB -0.282 29.412 29.700 -0.011 0.000 0.752 133 E HN 0.731 nan 8.360 nan 0.000 0.447 134 E N -0.180 120.004 120.200 -0.026 0.000 2.204 134 E HA -0.114 4.236 4.350 0.000 0.000 0.195 134 E C 1.909 178.467 176.600 -0.070 0.000 0.990 134 E CA 1.111 57.484 56.400 -0.045 0.000 0.821 134 E CB -0.499 29.181 29.700 -0.032 0.000 0.750 134 E HN 0.234 nan 8.360 nan 0.000 0.477 135 S N -1.304 114.371 115.700 -0.041 0.000 2.419 135 S HA -0.131 4.339 4.470 0.000 0.000 0.233 135 S C 1.784 176.376 174.600 -0.014 0.000 1.016 135 S CA 1.659 59.842 58.200 -0.028 0.000 0.974 135 S CB -0.411 62.792 63.200 0.005 0.000 0.786 135 S HN 0.340 nan 8.310 nan 0.000 0.492 136 T N 1.058 115.598 114.554 -0.023 0.000 3.113 136 T HA 0.124 4.474 4.350 0.000 0.000 0.263 136 T C 1.459 176.144 174.700 -0.025 0.000 1.143 136 T CA 0.779 62.871 62.100 -0.013 0.000 1.090 136 T CB 0.033 68.891 68.868 -0.017 0.000 0.922 136 T HN 0.457 nan 8.240 nan 0.000 0.521 137 K N 0.107 120.442 120.400 -0.109 0.000 2.378 137 K HA 0.083 4.403 4.320 0.000 0.000 0.222 137 K C 2.456 178.750 176.600 -0.510 0.000 1.178 137 K CA 0.864 57.055 56.287 -0.161 0.000 0.827 137 K CB 0.066 32.487 32.500 -0.132 0.000 1.412 137 K HN 0.209 nan 8.250 nan 0.000 0.443 138 T N -2.478 111.754 114.554 -0.537 0.000 3.037 138 T HA 0.195 4.545 4.350 0.000 0.000 0.251 138 T C 1.346 175.598 174.700 -0.746 0.000 1.079 138 T CA 0.653 62.348 62.100 -0.675 0.000 1.067 138 T CB 0.702 69.427 68.868 -0.239 0.000 0.948 138 T HN 0.420 nan 8.240 nan 0.000 0.496 139 G N 2.235 110.641 108.800 -0.656 0.000 2.159 139 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 139 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 139 G C 0.384 175.248 174.900 -0.059 0.000 0.977 139 G CA 0.129 45.061 45.100 -0.281 0.000 0.652 139 G HN 0.707 nan 8.290 nan 0.000 0.531 140 N N -1.726 116.930 118.700 -0.072 0.000 2.714 140 N HA -0.261 4.479 4.740 0.000 0.000 0.250 140 N C 1.433 176.975 175.510 0.053 0.000 1.117 140 N CA 0.938 53.989 53.050 0.001 0.000 0.719 140 N CB -0.891 37.603 38.487 0.011 0.000 1.081 140 N HN 1.406 nan 8.380 nan 0.000 0.557 141 A N 0.121 122.986 122.820 0.074 0.000 2.238 141 A HA 0.504 4.824 4.320 0.000 0.000 0.208 141 A C 1.557 179.313 177.584 0.285 0.000 1.177 141 A CA 1.290 53.421 52.037 0.157 0.000 0.804 141 A CB -0.195 18.886 19.000 0.135 0.000 0.823 141 A HN 0.914 nan 8.150 nan 0.000 0.482 142 G N -0.310 108.641 108.800 0.252 0.000 2.584 142 G HA2 -0.069 3.891 3.960 0.000 0.000 0.229 142 G HA3 -0.069 3.891 3.960 0.000 0.000 0.229 142 G C 0.386 175.459 174.900 0.287 0.000 1.320 142 G CA 0.211 45.449 45.100 0.229 0.000 0.891 142 G HN 1.703 nan 8.290 nan 0.000 0.573 143 S N -0.453 115.335 115.700 0.148 0.000 2.606 143 S HA 0.563 5.033 4.470 0.000 0.000 0.257 143 S C 0.465 174.997 174.600 -0.113 0.000 1.327 143 S CA 0.424 58.650 58.200 0.044 0.000 0.984 143 S CB 0.906 64.122 63.200 0.027 0.000 0.941 143 S HN 0.831 nan 8.310 nan 0.000 0.576 144 R N 1.142 121.531 120.500 -0.184 0.000 2.215 144 R HA 0.372 4.713 4.340 0.000 0.000 0.337 144 R C 0.582 176.781 176.300 -0.168 0.000 1.010 144 R CA -0.318 55.588 56.100 -0.323 0.000 0.871 144 R CB 0.480 30.609 30.300 -0.286 0.000 1.134 144 R HN 0.619 nan 8.270 nan 0.000 0.477 145 L N 1.360 122.499 121.223 -0.140 0.000 2.049 145 L HA 0.132 4.472 4.340 0.000 0.000 0.203 145 L C 0.856 177.682 176.870 -0.073 0.000 1.074 145 L CA 0.917 55.710 54.840 -0.078 0.000 0.749 145 L CB -0.004 42.016 42.059 -0.065 0.000 0.907 145 L HN 0.578 nan 8.230 nan 0.000 0.439 146 A N -1.288 121.488 122.820 -0.074 0.000 2.520 146 A HA 0.594 4.914 4.320 0.000 0.000 0.298 146 A C -1.006 176.553 177.584 -0.042 0.000 1.051 146 A CA -0.617 51.389 52.037 -0.052 0.000 0.690 146 A CB 1.381 20.356 19.000 -0.041 0.000 1.281 146 A HN 0.365 nan 8.150 nan 0.000 0.402 147 c N -0.549 118.028 118.600 -0.038 0.000 3.318 147 c HA 1.065 5.635 4.570 0.000 0.000 0.322 147 c C 0.094 174.174 174.090 -0.017 0.000 1.398 147 c CA -0.073 56.237 56.329 -0.033 0.000 1.339 147 c CB 1.247 43.709 42.510 -0.080 0.000 1.668 147 c HN 2.317 nan 8.230 nan 0.000 0.462 148 G N -0.053 108.743 108.800 -0.008 0.000 2.667 148 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 148 G HA3 0.593 4.553 3.960 0.000 0.000 0.294 148 G C -1.627 173.268 174.900 -0.008 0.000 1.467 148 G CA -0.475 44.623 45.100 -0.004 0.000 0.852 148 G HN 1.246 nan 8.290 nan 0.000 0.521 149 V N 1.744 121.649 119.914 -0.016 0.000 2.555 149 V HA 0.259 4.379 4.120 0.000 0.000 0.286 149 V C 0.691 176.761 176.094 -0.040 0.000 1.044 149 V CA -0.227 62.054 62.300 -0.031 0.000 1.026 149 V CB 1.137 32.943 31.823 -0.030 0.000 0.981 149 V HN 0.542 nan 8.190 nan 0.000 0.480 150 I N 4.304 124.825 120.570 -0.082 0.000 2.416 150 I HA 0.450 4.620 4.170 0.000 0.000 0.288 150 I C 0.928 176.972 176.117 -0.121 0.000 1.051 150 I CA 0.576 61.798 61.300 -0.129 0.000 1.375 150 I CB 0.829 38.652 38.000 -0.295 0.000 1.407 150 I HN 0.751 nan 8.210 nan 0.000 0.516 151 G N 6.575 115.326 108.800 -0.082 0.000 2.498 151 G HA2 0.652 4.612 3.960 0.000 0.000 0.312 151 G HA3 0.652 4.612 3.960 0.000 0.000 0.312 151 G C -0.589 174.282 174.900 -0.049 0.000 1.230 151 G CA -0.786 44.278 45.100 -0.059 0.000 0.968 151 G HN 0.466 nan 8.290 nan 0.000 0.481 152 I N 1.286 121.833 120.570 -0.038 0.000 2.533 152 I HA 0.351 4.521 4.170 0.000 0.000 0.284 152 I C 0.868 176.984 176.117 -0.002 0.000 1.109 152 I CA 0.025 61.312 61.300 -0.021 0.000 1.412 152 I CB 1.113 39.102 38.000 -0.017 0.000 1.396 152 I HN 0.495 nan 8.210 nan 0.000 0.543 153 A N 6.348 129.177 122.820 0.014 0.000 2.330 153 A HA 0.480 4.801 4.320 0.000 0.000 0.329 153 A C -0.302 177.301 177.584 0.032 0.000 1.135 153 A CA -0.578 51.474 52.037 0.024 0.000 0.817 153 A CB 1.426 20.447 19.000 0.035 0.000 1.269 153 A HN 0.738 nan 8.150 nan 0.000 0.469 154 Q N 0.000 119.819 119.800 0.032 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 154 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481