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 2vr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.067 52.037 0.049 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 T N 1.358 115.954 114.554 0.070 0.000 2.893 2 T HA 0.658 5.002 4.350 -0.010 0.000 0.293 2 T C -0.707 174.056 174.700 0.104 0.000 1.027 2 T CA -0.471 61.671 62.100 0.071 0.000 0.988 2 T CB 1.589 70.491 68.868 0.055 0.000 1.043 2 T HN 0.633 nan 8.240 nan 0.000 0.461 3 K N 0.964 121.424 120.400 0.099 0.000 2.375 3 K HA 0.883 5.197 4.320 -0.010 0.000 0.249 3 K C -0.915 175.743 176.600 0.097 0.000 0.942 3 K CA -0.867 55.499 56.287 0.132 0.000 0.806 3 K CB 2.473 35.054 32.500 0.134 0.000 1.227 3 K HN 0.697 nan 8.250 nan 0.000 0.430 4 A N 1.057 123.956 122.820 0.132 0.000 2.569 4 A HA 0.874 5.188 4.320 -0.010 0.000 0.290 4 A C -1.658 176.028 177.584 0.171 0.000 1.136 4 A CA -0.743 51.352 52.037 0.096 0.000 0.710 4 A CB 1.999 20.984 19.000 -0.025 0.000 1.303 4 A HN 0.415 nan 8.150 nan 0.000 0.413 5 V N -1.153 118.840 119.914 0.131 0.000 3.178 5 V HA 0.677 4.791 4.120 -0.010 0.000 0.302 5 V C -1.597 174.562 176.094 0.107 0.000 1.262 5 V CA -0.197 62.166 62.300 0.106 0.000 1.030 5 V CB 1.839 33.662 31.823 -0.000 0.000 1.074 5 V HN 1.818 nan 8.190 nan 0.000 0.438 6 C N 4.583 123.940 119.300 0.096 0.000 2.701 6 C HA 0.777 5.231 4.460 -0.010 0.000 0.336 6 C C -1.012 173.994 174.990 0.026 0.000 1.123 6 C CA -0.308 58.756 59.018 0.076 0.000 1.326 6 C CB 0.987 28.825 27.740 0.162 0.000 1.833 6 C HN 0.839 nan 8.230 nan 0.000 0.473 7 V N 7.190 127.110 119.914 0.010 0.000 2.350 7 V HA 0.398 4.512 4.120 -0.010 0.000 0.276 7 V C -0.013 176.081 176.094 -0.000 0.000 1.028 7 V CA -0.194 62.104 62.300 -0.004 0.000 0.860 7 V CB 1.205 33.022 31.823 -0.010 0.000 0.990 7 V HN 0.728 nan 8.190 nan 0.000 0.453 8 L N 6.277 127.500 121.223 0.001 0.000 2.275 8 L HA 0.612 4.946 4.340 -0.010 0.000 0.288 8 L C 0.120 176.981 176.870 -0.016 0.000 1.046 8 L CA -0.177 54.663 54.840 -0.001 0.000 0.805 8 L CB 0.884 42.953 42.059 0.017 0.000 1.193 8 L HN 0.571 nan 8.230 nan 0.000 0.426 9 K N 1.596 121.983 120.400 -0.022 0.000 2.509 9 K HA 0.841 5.155 4.320 -0.010 0.000 0.266 9 K C -0.398 176.183 176.600 -0.032 0.000 0.987 9 K CA -0.824 55.447 56.287 -0.026 0.000 0.868 9 K CB 2.724 35.211 32.500 -0.022 0.000 1.421 9 K HN 0.700 nan 8.250 nan 0.000 0.444 10 G N -0.223 108.558 108.800 -0.032 0.000 2.753 10 G HA2 0.157 4.111 3.960 -0.010 0.000 0.303 10 G HA3 0.157 4.111 3.960 -0.010 0.000 0.303 10 G C -0.807 174.077 174.900 -0.026 0.000 1.242 10 G CA -0.350 44.730 45.100 -0.033 0.000 0.810 10 G HN 0.490 nan 8.290 nan 0.000 0.515 11 D N -0.267 120.119 120.400 -0.023 0.000 2.346 11 D HA 0.187 4.821 4.640 -0.010 0.000 0.206 11 D C 1.511 177.802 176.300 -0.015 0.000 1.001 11 D CA 0.886 54.876 54.000 -0.017 0.000 0.871 11 D CB 0.656 41.448 40.800 -0.013 0.000 0.943 11 D HN 0.433 nan 8.370 nan 0.000 0.518 12 G N 1.105 109.894 108.800 -0.018 0.000 2.641 12 G HA2 0.301 4.255 3.960 -0.010 0.000 0.239 12 G HA3 0.301 4.255 3.960 -0.010 0.000 0.239 12 G C -1.645 173.241 174.900 -0.022 0.000 1.402 12 G CA -0.489 44.601 45.100 -0.017 0.000 1.046 12 G HN -0.076 nan 8.290 nan 0.000 0.565 13 P HA 0.175 nan 4.420 nan 0.000 0.255 13 P C -0.003 177.274 177.300 -0.039 0.000 1.248 13 P CA -0.099 62.984 63.100 -0.028 0.000 0.807 13 P CB 0.332 32.017 31.700 -0.025 0.000 1.150 14 V N 2.760 122.645 119.914 -0.049 0.000 2.508 14 V HA 0.147 4.261 4.120 -0.010 0.000 0.281 14 V C 0.533 176.596 176.094 -0.051 0.000 1.041 14 V CA 0.307 62.568 62.300 -0.065 0.000 1.016 14 V CB 0.275 32.047 31.823 -0.084 0.000 0.984 14 V HN 0.306 nan 8.190 nan 0.000 0.478 15 Q N 3.977 123.746 119.800 -0.051 0.000 2.391 15 Q HA 0.832 5.166 4.340 -0.010 0.000 0.279 15 Q C -0.612 175.364 176.000 -0.041 0.000 1.028 15 Q CA -0.885 54.895 55.803 -0.039 0.000 0.836 15 Q CB 2.744 31.463 28.738 -0.031 0.000 1.414 15 Q HN 0.777 nan 8.270 nan 0.000 0.397 16 G N 0.960 109.741 108.800 -0.032 0.000 2.576 16 G HA2 0.582 4.536 3.960 -0.010 0.000 0.290 16 G HA3 0.582 4.536 3.960 -0.010 0.000 0.290 16 G C -1.741 173.139 174.900 -0.033 0.000 1.442 16 G CA -0.846 44.232 45.100 -0.036 0.000 0.792 16 G HN 0.563 nan 8.290 nan 0.000 0.491 17 I N 0.940 121.478 120.570 -0.053 0.000 2.466 17 I HA 0.436 4.600 4.170 -0.010 0.000 0.289 17 I C -0.840 175.197 176.117 -0.133 0.000 1.026 17 I CA -0.841 60.414 61.300 -0.075 0.000 1.078 17 I CB 2.002 39.954 38.000 -0.080 0.000 1.249 17 I HN 0.140 nan 8.210 nan 0.000 0.429 18 I N 5.655 126.136 120.570 -0.147 0.000 2.436 18 I HA 0.380 4.545 4.170 -0.010 0.000 0.289 18 I C -0.441 175.401 176.117 -0.459 0.000 1.010 18 I CA -0.619 60.505 61.300 -0.294 0.000 1.098 18 I CB 1.692 39.603 38.000 -0.149 0.000 1.266 18 I HN 0.543 nan 8.210 nan 0.000 0.434 19 N N 5.728 123.914 118.700 -0.856 0.000 2.456 19 N HA 0.611 5.345 4.740 -0.010 0.000 0.296 19 N C -1.244 173.627 175.510 -1.066 0.000 1.102 19 N CA -0.276 52.166 53.050 -1.014 0.000 0.924 19 N CB 2.250 39.630 38.487 -1.844 0.000 1.186 19 N HN 0.227 nan 8.380 nan 0.000 0.492 20 F N 0.117 119.866 119.950 -0.336 0.000 2.551 20 F HA 0.389 4.908 4.527 -0.013 0.000 0.316 20 F C 0.359 176.262 175.800 0.171 0.000 1.089 20 F CA -0.767 57.230 58.000 -0.004 0.000 0.915 20 F CB 2.095 41.100 39.000 0.009 0.000 1.186 20 F HN 0.354 nan 8.300 nan 0.000 0.456 21 E N 1.919 122.416 120.200 0.495 0.000 2.308 21 E HA 0.384 4.729 4.350 -0.010 0.000 0.275 21 E C -1.832 174.920 176.600 0.253 0.000 0.890 21 E CA -0.712 55.909 56.400 0.368 0.000 0.754 21 E CB 2.180 32.124 29.700 0.407 0.000 1.207 21 E HN 0.703 nan 8.360 nan 0.000 0.426 22 Q N 3.648 123.554 119.800 0.176 0.000 2.274 22 Q HA 0.285 4.619 4.340 -0.010 0.000 0.268 22 Q C -0.320 175.734 176.000 0.091 0.000 1.015 22 Q CA -0.438 55.441 55.803 0.127 0.000 0.775 22 Q CB 1.332 30.139 28.738 0.115 0.000 1.256 22 Q HN 0.562 nan 8.270 nan 0.000 0.442 23 K N 1.609 122.052 120.400 0.071 0.000 2.155 23 K HA -0.065 4.249 4.320 -0.010 0.000 0.203 23 K C 0.063 176.688 176.600 0.042 0.000 1.052 23 K CA 1.270 57.588 56.287 0.050 0.000 0.948 23 K CB 0.298 32.819 32.500 0.034 0.000 0.728 23 K HN 0.657 nan 8.250 nan 0.000 0.448 24 E N -0.726 119.499 120.200 0.041 0.000 2.430 24 E HA 0.211 4.556 4.350 -0.010 0.000 0.279 24 E C -1.230 175.389 176.600 0.032 0.000 1.003 24 E CA -0.923 55.496 56.400 0.032 0.000 0.801 24 E CB 1.336 31.050 29.700 0.023 0.000 1.313 24 E HN -0.139 nan 8.360 nan 0.000 0.459 25 S N 1.001 116.715 115.700 0.023 0.000 2.558 25 S HA 0.012 4.477 4.470 -0.010 0.000 0.293 25 S C 0.137 174.745 174.600 0.014 0.000 1.292 25 S CA 1.012 59.223 58.200 0.018 0.000 1.063 25 S CB -0.659 62.547 63.200 0.009 0.000 0.831 25 S HN 0.743 nan 8.310 nan 0.000 0.499 26 N N 0.953 119.660 118.700 0.012 0.000 2.815 26 N HA -0.144 4.590 4.740 -0.010 0.000 0.247 26 N C 0.194 175.718 175.510 0.023 0.000 1.030 26 N CA 1.488 54.541 53.050 0.005 0.000 0.881 26 N CB -1.720 36.759 38.487 -0.014 0.000 1.134 26 N HN 0.777 nan 8.380 nan 0.000 0.582 27 G N -0.290 108.531 108.800 0.035 0.000 2.580 27 G HA2 0.548 4.502 3.960 -0.010 0.000 0.278 27 G HA3 0.548 4.502 3.960 -0.010 0.000 0.278 27 G C -2.476 172.460 174.900 0.061 0.000 1.212 27 G CA -0.928 44.197 45.100 0.042 0.000 0.939 27 G HN -0.027 nan 8.290 nan 0.000 0.513 28 P HA 0.192 nan 4.420 nan 0.000 0.268 28 P C -0.391 176.972 177.300 0.106 0.000 1.205 28 P CA -0.282 62.866 63.100 0.080 0.000 0.771 28 P CB 0.982 32.721 31.700 0.064 0.000 0.858 29 V N 4.472 124.470 119.914 0.140 0.000 2.394 29 V HA 0.231 4.345 4.120 -0.010 0.000 0.282 29 V C 0.495 176.716 176.094 0.211 0.000 1.031 29 V CA -0.596 61.821 62.300 0.196 0.000 0.881 29 V CB 1.007 32.974 31.823 0.240 0.000 0.982 29 V HN 0.385 nan 8.190 nan 0.000 0.451 30 K N 3.794 124.335 120.400 0.236 0.000 2.172 30 K HA 0.623 4.937 4.320 -0.010 0.000 0.276 30 K C -0.741 176.104 176.600 0.407 0.000 1.013 30 K CA -0.425 56.015 56.287 0.255 0.000 0.913 30 K CB 1.925 34.516 32.500 0.152 0.000 1.055 30 K HN 0.418 nan 8.250 nan 0.000 0.461 31 V N 3.668 123.778 119.914 0.327 0.000 2.525 31 V HA 0.572 4.686 4.120 -0.010 0.000 0.299 31 V C -1.026 175.213 176.094 0.241 0.000 1.034 31 V CA -0.917 61.440 62.300 0.094 0.000 0.863 31 V CB 0.943 32.769 31.823 0.004 0.000 0.999 31 V HN 0.936 nan 8.190 nan 0.000 0.423 32 W N 3.486 124.681 121.300 -0.175 0.000 3.146 32 W HA 0.922 5.579 4.660 -0.005 0.000 0.319 32 W C -0.163 176.294 176.519 -0.104 0.000 1.258 32 W CA -0.050 57.232 57.345 -0.105 0.000 1.189 32 W CB 1.151 30.572 29.460 -0.065 0.000 1.412 32 W HN 1.051 nan 8.180 nan 0.000 0.567 33 G N 0.441 109.223 108.800 -0.030 0.000 2.373 33 G HA2 0.440 4.394 3.960 -0.010 0.000 0.250 33 G HA3 0.440 4.394 3.960 -0.010 0.000 0.250 33 G C -1.568 173.303 174.900 -0.048 0.000 1.304 33 G CA -0.228 44.798 45.100 -0.124 0.000 0.948 33 G HN 1.189 nan 8.290 nan 0.000 0.474 34 S N -0.947 114.711 115.700 -0.070 0.000 2.540 34 S HA 0.770 5.234 4.470 -0.010 0.000 0.275 34 S C -1.205 173.351 174.600 -0.073 0.000 1.123 34 S CA -0.644 57.521 58.200 -0.059 0.000 0.907 34 S CB 1.075 64.256 63.200 -0.032 0.000 1.081 34 S HN 0.765 nan 8.310 nan 0.000 0.476 35 I N 4.441 124.959 120.570 -0.087 0.000 2.466 35 I HA 0.466 4.630 4.170 -0.010 0.000 0.289 35 I C -0.258 175.807 176.117 -0.088 0.000 1.026 35 I CA -0.774 60.472 61.300 -0.091 0.000 1.078 35 I CB 2.085 40.010 38.000 -0.124 0.000 1.249 35 I HN 0.624 nan 8.210 nan 0.000 0.429 36 K N 3.302 123.659 120.400 -0.073 0.000 2.258 36 K HA 0.841 5.155 4.320 -0.010 0.000 0.236 36 K C 0.594 177.149 176.600 -0.075 0.000 1.008 36 K CA -0.369 55.879 56.287 -0.066 0.000 0.869 36 K CB 1.887 34.360 32.500 -0.045 0.000 1.171 36 K HN 0.724 nan 8.250 nan 0.000 0.447 37 G N 0.148 108.909 108.800 -0.065 0.000 2.141 37 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.242 37 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.242 37 G C -0.328 174.519 174.900 -0.088 0.000 0.982 37 G CA 0.192 45.254 45.100 -0.063 0.000 0.662 37 G HN 0.361 nan 8.290 nan 0.000 0.527 38 L N 1.399 122.549 121.223 -0.122 0.000 2.360 38 L HA 0.618 4.952 4.340 -0.010 0.000 0.271 38 L C 1.441 178.286 176.870 -0.043 0.000 1.057 38 L CA -0.439 54.283 54.840 -0.198 0.000 0.803 38 L CB 1.405 43.224 42.059 -0.399 0.000 1.207 38 L HN 0.329 nan 8.230 nan 0.000 0.445 39 T N -1.605 112.991 114.554 0.071 0.000 2.930 39 T HA 0.065 4.409 4.350 -0.010 0.000 0.306 39 T C 0.071 174.914 174.700 0.240 0.000 1.045 39 T CA -0.680 61.522 62.100 0.170 0.000 1.134 39 T CB 0.784 69.760 68.868 0.180 0.000 0.961 39 T HN 0.641 nan 8.240 nan 0.000 0.545 40 E N 1.363 121.631 120.200 0.114 0.000 2.465 40 E HA 0.392 4.736 4.350 -0.010 0.000 0.260 40 E C 0.838 177.479 176.600 0.067 0.000 0.980 40 E CA 0.840 57.289 56.400 0.081 0.000 0.927 40 E CB -0.516 29.207 29.700 0.039 0.000 0.934 40 E HN 1.129 nan 8.360 nan 0.000 0.459 41 G N 2.700 111.533 108.800 0.055 0.000 2.352 41 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.324 41 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.324 41 G C -0.948 173.932 174.900 -0.034 0.000 1.249 41 G CA -0.583 44.511 45.100 -0.010 0.000 1.053 41 G HN 0.541 nan 8.290 nan 0.000 0.492 42 L N 1.384 122.527 121.223 -0.133 0.000 2.350 42 L HA 0.537 4.872 4.340 -0.010 0.000 0.275 42 L C 0.105 176.756 176.870 -0.365 0.000 1.099 42 L CA -0.650 54.113 54.840 -0.129 0.000 0.808 42 L CB 1.055 43.068 42.059 -0.077 0.000 1.149 42 L HN 0.554 nan 8.230 nan 0.000 0.442 43 H N 1.622 120.691 119.070 -0.002 0.000 2.667 43 H HA 0.225 4.778 4.556 -0.006 0.000 0.353 43 H C 0.022 175.377 175.328 0.044 0.000 1.072 43 H CA -0.637 55.427 56.048 0.026 0.000 1.214 43 H CB 2.055 31.822 29.762 0.009 0.000 1.600 43 H HN 0.765 nan 8.280 nan 0.000 0.527 44 G N 1.506 110.397 108.800 0.152 0.000 2.484 44 G HA2 0.189 4.143 3.960 -0.010 0.000 0.235 44 G HA3 0.189 4.143 3.960 -0.010 0.000 0.235 44 G C -1.005 173.942 174.900 0.077 0.000 1.282 44 G CA 0.190 45.317 45.100 0.045 0.000 0.857 44 G HN 0.387 nan 8.290 nan 0.000 0.571 45 F N 1.897 121.638 119.950 -0.348 0.000 2.831 45 F HA 0.447 4.966 4.527 -0.014 0.000 0.346 45 F C -0.525 175.198 175.800 -0.130 0.000 1.224 45 F CA -0.972 56.931 58.000 -0.161 0.000 1.048 45 F CB 1.039 40.031 39.000 -0.014 0.000 1.339 45 F HN 0.632 nan 8.300 nan 0.000 0.514 46 H N 3.127 122.205 119.070 0.013 0.000 2.895 46 H HA 0.664 5.214 4.556 -0.009 0.000 0.373 46 H C -1.202 174.081 175.328 -0.075 0.000 1.174 46 H CA -1.495 54.497 56.048 -0.093 0.000 1.144 46 H CB 2.419 32.068 29.762 -0.189 0.000 1.793 46 H HN 0.223 nan 8.280 nan 0.000 0.551 47 V N 3.265 123.211 119.914 0.052 0.000 2.385 47 V HA 0.075 4.190 4.120 -0.010 0.000 0.269 47 V C 0.262 176.393 176.094 0.061 0.000 1.043 47 V CA -0.351 61.981 62.300 0.053 0.000 0.906 47 V CB 0.046 31.883 31.823 0.023 0.000 0.995 47 V HN 0.714 nan 8.190 nan 0.000 0.467 48 H N 2.877 121.956 119.070 0.015 0.000 2.488 48 H HA 0.206 4.758 4.556 -0.006 0.000 0.347 48 H C 0.916 176.177 175.328 -0.112 0.000 1.174 48 H CA -0.332 55.727 56.048 0.018 0.000 1.307 48 H CB 2.165 31.964 29.762 0.062 0.000 1.517 48 H HN 0.745 nan 8.280 nan 0.000 0.554 49 E N 2.005 122.122 120.200 -0.139 0.000 2.077 49 E HA -0.118 4.227 4.350 -0.010 0.000 0.193 49 E C -0.418 175.870 176.600 -0.520 0.000 0.989 49 E CA 1.063 57.196 56.400 -0.445 0.000 0.800 49 E CB 0.257 29.472 29.700 -0.809 0.000 0.746 49 E HN 0.240 nan 8.360 nan 0.000 0.452 50 F N -0.683 119.273 119.950 0.010 0.000 2.450 50 F HA 0.417 4.937 4.527 -0.012 0.000 0.332 50 F C 1.011 176.790 175.800 -0.035 0.000 1.093 50 F CA -0.817 57.168 58.000 -0.024 0.000 1.003 50 F CB 1.730 40.730 39.000 -0.001 0.000 1.151 50 F HN -0.138 nan 8.300 nan 0.000 0.474 51 G N 1.119 109.996 108.800 0.128 0.000 3.574 51 G HA2 0.080 4.034 3.960 -0.010 0.000 0.262 51 G HA3 0.080 4.034 3.960 -0.010 0.000 0.262 51 G C -0.714 174.216 174.900 0.051 0.000 1.231 51 G CA -0.121 45.008 45.100 0.048 0.000 1.608 51 G HN 0.491 nan 8.290 nan 0.000 0.628 52 D N 0.205 120.656 120.400 0.085 0.000 2.441 52 D HA 0.161 4.795 4.640 -0.010 0.000 0.231 52 D C 0.245 176.562 176.300 0.028 0.000 1.073 52 D CA -0.531 53.493 54.000 0.039 0.000 0.850 52 D CB 0.396 41.209 40.800 0.021 0.000 1.062 52 D HN 0.227 nan 8.370 nan 0.000 0.524 53 N N 1.846 120.549 118.700 0.005 0.000 2.328 53 N HA -0.005 4.729 4.740 -0.010 0.000 0.247 53 N C 1.306 176.811 175.510 -0.010 0.000 1.165 53 N CA -0.019 53.028 53.050 -0.004 0.000 0.873 53 N CB 0.800 39.280 38.487 -0.012 0.000 1.125 53 N HN 0.399 nan 8.380 nan 0.000 0.513 54 T N -2.215 112.333 114.554 -0.011 0.000 2.833 54 T HA -0.106 4.238 4.350 -0.010 0.000 0.269 54 T C 1.365 176.057 174.700 -0.013 0.000 1.054 54 T CA 0.807 62.898 62.100 -0.015 0.000 1.135 54 T CB -0.020 68.835 68.868 -0.022 0.000 0.869 54 T HN 0.129 nan 8.240 nan 0.000 0.466 55 A N 0.752 123.565 122.820 -0.010 0.000 2.965 55 A HA 0.732 5.046 4.320 -0.010 0.000 0.304 55 A C 1.236 178.814 177.584 -0.009 0.000 1.214 55 A CA 0.004 52.036 52.037 -0.008 0.000 0.977 55 A CB -0.954 18.043 19.000 -0.005 0.000 1.127 55 A HN 1.171 nan 8.150 nan 0.000 0.572 56 G N -0.786 108.007 108.800 -0.013 0.000 2.569 56 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.259 56 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.259 56 G C 0.987 175.872 174.900 -0.025 0.000 1.263 56 G CA -0.036 45.052 45.100 -0.019 0.000 0.928 56 G HN 0.847 nan 8.290 nan 0.000 0.572 57 c N 0.854 119.429 118.600 -0.042 0.000 2.437 57 c HA 0.100 4.665 4.570 -0.010 0.000 0.283 57 c C 3.088 177.144 174.090 -0.055 0.000 1.424 57 c CA 1.913 58.200 56.329 -0.070 0.000 1.782 57 c CB -1.777 40.666 42.510 -0.112 0.000 1.833 57 c HN 0.917 nan 8.230 nan 0.000 0.532 58 T N -0.119 114.423 114.554 -0.020 0.000 2.915 58 T HA -0.117 4.227 4.350 -0.010 0.000 0.269 58 T C 1.691 176.414 174.700 0.039 0.000 1.071 58 T CA 1.555 63.661 62.100 0.011 0.000 1.132 58 T CB -0.336 68.541 68.868 0.016 0.000 0.878 58 T HN 0.541 nan 8.240 nan 0.000 0.479 59 S N 1.400 117.120 115.700 0.033 0.000 2.561 59 S HA 0.287 4.752 4.470 -0.010 0.000 0.225 59 S C 2.272 176.951 174.600 0.132 0.000 0.977 59 S CA 0.393 58.626 58.200 0.055 0.000 0.926 59 S CB -0.322 62.889 63.200 0.020 0.000 0.769 59 S HN 0.662 nan 8.310 nan 0.000 0.533 60 A N 1.183 124.075 122.820 0.120 0.000 2.209 60 A HA 0.487 4.801 4.320 -0.010 0.000 0.212 60 A C 1.402 179.176 177.584 0.316 0.000 1.158 60 A CA 0.727 52.875 52.037 0.186 0.000 0.742 60 A CB -0.917 18.107 19.000 0.040 0.000 0.790 60 A HN 0.739 nan 8.150 nan 0.000 0.472 61 G N -0.727 108.279 108.800 0.343 0.000 2.642 61 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.231 61 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.231 61 G C -2.588 172.486 174.900 0.291 0.000 1.338 61 G CA -0.236 45.066 45.100 0.337 0.000 0.883 61 G HN 0.465 nan 8.290 nan 0.000 0.570 62 P HA 0.299 nan 4.420 nan 0.000 0.293 62 P C -0.075 177.142 177.300 -0.139 0.000 1.304 62 P CA -0.486 62.612 63.100 -0.005 0.000 0.767 62 P CB 0.314 31.935 31.700 -0.131 0.000 1.247 63 H N -1.178 117.593 119.070 -0.498 0.000 2.897 63 H HA 0.015 4.565 4.556 -0.010 0.000 0.347 63 H C 0.077 175.190 175.328 -0.358 0.000 1.068 63 H CA -0.624 55.085 56.048 -0.565 0.000 1.426 63 H CB -0.055 29.427 29.762 -0.467 0.000 1.410 63 H HN 0.281 nan 8.280 nan 0.000 0.597 64 F N 3.409 123.211 119.950 -0.247 0.000 2.571 64 F HA 0.000 4.522 4.527 -0.009 0.000 0.384 64 F C 0.152 175.812 175.800 -0.232 0.000 1.058 64 F CA -0.482 57.373 58.000 -0.241 0.000 1.200 64 F CB -0.137 38.750 39.000 -0.187 0.000 1.077 64 F HN 0.507 nan 8.300 nan 0.000 0.558 65 N N 7.842 126.263 118.700 -0.466 0.000 2.732 65 N HA 0.268 5.002 4.740 -0.010 0.000 0.230 65 N C -2.218 173.088 175.510 -0.341 0.000 1.487 65 N CA -1.202 51.577 53.050 -0.452 0.000 0.765 65 N CB 0.535 38.727 38.487 -0.492 0.000 1.384 65 N HN 0.255 nan 8.380 nan 0.000 0.530 66 P HA -0.027 nan 4.420 nan 0.000 0.225 66 P C 0.672 177.905 177.300 -0.112 0.000 1.148 66 P CA 0.751 63.728 63.100 -0.205 0.000 0.779 66 P CB 0.614 32.196 31.700 -0.196 0.000 0.780 67 L N -1.038 120.114 121.223 -0.119 0.000 2.769 67 L HA 0.198 4.533 4.340 -0.010 0.000 0.240 67 L C 0.318 177.163 176.870 -0.041 0.000 1.163 67 L CA -0.144 54.663 54.840 -0.055 0.000 0.962 67 L CB -0.380 41.658 42.059 -0.035 0.000 1.258 67 L HN -0.187 nan 8.230 nan 0.000 0.513 68 S N 0.801 116.468 115.700 -0.055 0.000 3.631 68 S HA -0.175 4.289 4.470 -0.010 0.000 0.366 68 S C 0.593 175.200 174.600 0.010 0.000 0.993 68 S CA 0.652 58.836 58.200 -0.028 0.000 1.167 68 S CB -1.153 62.034 63.200 -0.021 0.000 0.909 68 S HN 0.484 nan 8.310 nan 0.000 0.478 69 R N 0.695 121.221 120.500 0.043 0.000 2.541 69 R HA 0.424 4.759 4.340 -0.010 0.000 0.263 69 R C 0.528 176.887 176.300 0.100 0.000 1.112 69 R CA -0.716 55.413 56.100 0.049 0.000 1.170 69 R CB 0.612 30.918 30.300 0.011 0.000 1.167 69 R HN 0.242 nan 8.270 nan 0.000 0.582 70 K N 0.784 121.172 120.400 -0.020 0.000 2.219 70 K HA 0.031 4.345 4.320 -0.010 0.000 0.258 70 K C -0.086 176.240 176.600 -0.455 0.000 1.008 70 K CA -0.283 55.946 56.287 -0.096 0.000 0.928 70 K CB 0.331 32.783 32.500 -0.080 0.000 0.983 70 K HN 0.431 nan 8.250 nan 0.000 0.484 71 H N -0.306 118.370 119.070 -0.656 0.000 2.848 71 H HA 0.245 4.795 4.556 -0.010 0.000 0.341 71 H C 0.012 175.123 175.328 -0.362 0.000 1.060 71 H CA 0.977 56.545 56.048 -0.800 0.000 1.444 71 H CB 0.529 30.082 29.762 -0.349 0.000 1.446 71 H HN 0.670 nan 8.280 nan 0.000 0.583 72 G N 2.008 110.306 108.800 -0.837 0.000 2.788 72 G HA2 0.508 4.462 3.960 -0.010 0.000 0.293 72 G HA3 0.508 4.462 3.960 -0.010 0.000 0.293 72 G C -0.404 174.225 174.900 -0.453 0.000 1.392 72 G CA -0.533 44.287 45.100 -0.466 0.000 0.810 72 G HN 0.881 nan 8.290 nan 0.000 0.508 73 G N -0.907 107.765 108.800 -0.214 0.000 2.528 73 G HA2 0.541 4.495 3.960 -0.010 0.000 0.289 73 G HA3 0.541 4.495 3.960 -0.010 0.000 0.289 73 G C -1.115 173.733 174.900 -0.088 0.000 1.192 73 G CA -0.986 44.043 45.100 -0.118 0.000 0.921 73 G HN 0.325 nan 8.290 nan 0.000 0.512 74 P HA -0.032 nan 4.420 nan 0.000 0.220 74 P C 1.128 178.424 177.300 -0.006 0.000 1.148 74 P CA 1.170 64.267 63.100 -0.005 0.000 0.803 74 P CB 0.305 32.029 31.700 0.040 0.000 0.782 75 K N -0.803 119.592 120.400 -0.009 0.000 2.444 75 K HA 0.059 4.373 4.320 -0.010 0.000 0.193 75 K C 0.138 176.727 176.600 -0.019 0.000 1.024 75 K CA 0.022 56.305 56.287 -0.006 0.000 1.077 75 K CB -0.048 32.452 32.500 0.000 0.000 0.833 75 K HN 0.181 nan 8.250 nan 0.000 0.517 76 D N 1.479 121.855 120.400 -0.040 0.000 2.302 76 D HA 0.018 4.653 4.640 -0.010 0.000 0.248 76 D C 0.757 177.030 176.300 -0.045 0.000 1.094 76 D CA 0.117 54.087 54.000 -0.049 0.000 0.897 76 D CB 1.379 42.132 40.800 -0.078 0.000 1.200 76 D HN 0.036 nan 8.370 nan 0.000 0.429 77 E N 0.606 120.785 120.200 -0.034 0.000 2.110 77 E HA -0.189 4.155 4.350 -0.010 0.000 0.193 77 E C 0.291 176.865 176.600 -0.042 0.000 0.988 77 E CA 0.869 57.252 56.400 -0.027 0.000 0.804 77 E CB 0.195 29.884 29.700 -0.018 0.000 0.745 77 E HN 0.323 nan 8.360 nan 0.000 0.458 78 E N 1.134 121.298 120.200 -0.059 0.000 1.963 78 E HA 0.084 4.428 4.350 -0.010 0.000 0.274 78 E C -0.764 175.755 176.600 -0.135 0.000 1.061 78 E CA -0.298 56.055 56.400 -0.079 0.000 0.847 78 E CB 0.086 29.744 29.700 -0.070 0.000 1.083 78 E HN 0.092 nan 8.360 nan 0.000 0.402 79 R N 1.954 122.367 120.500 -0.146 0.000 2.764 79 R HA 0.456 4.790 4.340 -0.010 0.000 0.270 79 R C -0.800 175.403 176.300 -0.160 0.000 1.014 79 R CA -0.968 54.992 56.100 -0.232 0.000 0.904 79 R CB 0.728 30.913 30.300 -0.190 0.000 1.236 79 R HN 0.356 nan 8.270 nan 0.000 0.466 80 H N -0.160 118.825 119.070 -0.141 0.000 2.690 80 H HA 0.073 4.623 4.556 -0.010 0.000 0.365 80 H C 1.140 176.336 175.328 -0.219 0.000 1.142 80 H CA -0.650 55.299 56.048 -0.164 0.000 1.417 80 H CB 1.498 31.221 29.762 -0.065 0.000 1.446 80 H HN 0.275 nan 8.280 nan 0.000 0.599 81 V N 2.331 122.095 119.914 -0.249 0.000 2.324 81 V HA -0.234 3.880 4.120 -0.010 0.000 0.250 81 V C 2.270 178.310 176.094 -0.090 0.000 1.060 81 V CA 2.326 64.420 62.300 -0.344 0.000 1.042 81 V CB -0.712 30.634 31.823 -0.795 0.000 0.650 81 V HN 1.069 nan 8.190 nan 0.000 0.450 82 G N -0.563 108.229 108.800 -0.013 0.000 3.061 82 G HA2 -0.054 3.900 3.960 -0.010 0.000 0.208 82 G HA3 -0.054 3.900 3.960 -0.010 0.000 0.208 82 G C 0.083 175.004 174.900 0.034 0.000 1.175 82 G CA -0.073 45.058 45.100 0.050 0.000 0.812 82 G HN 0.454 nan 8.290 nan 0.000 0.523 83 D N 1.187 121.611 120.400 0.040 0.000 2.522 83 D HA 0.271 4.905 4.640 -0.010 0.000 0.218 83 D C 0.695 177.051 176.300 0.094 0.000 1.149 83 D CA 0.016 54.050 54.000 0.057 0.000 0.981 83 D CB 0.768 41.501 40.800 -0.111 0.000 1.041 83 D HN 0.154 nan 8.370 nan 0.000 0.518 84 L N 0.522 121.846 121.223 0.168 0.000 2.456 84 L HA 0.358 4.692 4.340 -0.010 0.000 0.257 84 L C 1.266 178.272 176.870 0.228 0.000 1.162 84 L CA -0.887 54.067 54.840 0.191 0.000 0.808 84 L CB 0.857 43.037 42.059 0.202 0.000 1.136 84 L HN 0.097 nan 8.230 nan 0.000 0.466 85 R N 1.587 122.213 120.500 0.209 0.000 2.585 85 R HA -0.026 4.308 4.340 -0.010 0.000 0.275 85 R C 0.017 176.430 176.300 0.189 0.000 1.018 85 R CA -0.318 55.880 56.100 0.163 0.000 1.072 85 R CB 0.228 30.600 30.300 0.121 0.000 0.953 85 R HN 0.550 nan 8.270 nan 0.000 0.419 86 N N 1.949 120.724 118.700 0.125 0.000 2.345 86 N HA -0.059 4.676 4.740 -0.010 0.000 0.243 86 N C -0.124 175.385 175.510 -0.001 0.000 1.246 86 N CA 0.356 53.456 53.050 0.084 0.000 0.863 86 N CB 0.756 39.274 38.487 0.052 0.000 1.096 86 N HN 0.403 nan 8.380 nan 0.000 0.446 87 V N -0.341 119.517 119.914 -0.093 0.000 2.863 87 V HA 0.558 4.672 4.120 -0.010 0.000 0.307 87 V C 0.304 176.373 176.094 -0.041 0.000 1.061 87 V CA -0.452 61.740 62.300 -0.181 0.000 1.024 87 V CB 1.619 33.178 31.823 -0.441 0.000 1.049 87 V HN 0.523 nan 8.190 nan 0.000 0.471 88 T N 3.513 118.043 114.554 -0.040 0.000 2.815 88 T HA 0.739 5.083 4.350 -0.010 0.000 0.289 88 T C -0.016 174.692 174.700 0.013 0.000 1.000 88 T CA 0.136 62.241 62.100 0.008 0.000 0.958 88 T CB 1.068 69.932 68.868 -0.007 0.000 0.944 88 T HN 1.313 nan 8.240 nan 0.000 0.442 89 A N 3.534 126.394 122.820 0.068 0.000 2.309 89 A HA 0.639 4.953 4.320 -0.010 0.000 0.298 89 A C 0.396 177.998 177.584 0.030 0.000 1.165 89 A CA -0.825 51.235 52.037 0.038 0.000 0.821 89 A CB 0.297 19.333 19.000 0.060 0.000 1.102 89 A HN 0.851 nan 8.150 nan 0.000 0.500 90 D N 1.236 121.641 120.400 0.009 0.000 2.440 90 D HA 0.091 4.725 4.640 -0.010 0.000 0.269 90 D C 1.117 177.423 176.300 0.010 0.000 1.249 90 D CA -0.121 53.883 54.000 0.007 0.000 1.055 90 D CB 0.351 41.151 40.800 -0.001 0.000 1.104 90 D HN 0.533 nan 8.370 nan 0.000 0.561 91 K N -1.067 119.337 120.400 0.007 0.000 2.280 91 K HA -0.117 4.197 4.320 -0.010 0.000 0.202 91 K C 0.096 176.699 176.600 0.005 0.000 1.047 91 K CA 1.097 57.389 56.287 0.008 0.000 0.942 91 K CB -0.186 32.317 32.500 0.005 0.000 0.739 91 K HN 0.233 nan 8.250 nan 0.000 0.457 92 D N 0.597 120.997 120.400 0.001 0.000 2.328 92 D HA 0.072 4.706 4.640 -0.010 0.000 0.221 92 D C 0.788 177.083 176.300 -0.008 0.000 1.072 92 D CA 0.803 54.801 54.000 -0.003 0.000 0.850 92 D CB 0.747 41.543 40.800 -0.006 0.000 0.922 92 D HN 0.530 nan 8.370 nan 0.000 0.516 93 G N 0.530 109.326 108.800 -0.005 0.000 2.136 93 G HA2 -0.260 3.695 3.960 -0.010 0.000 0.242 93 G HA3 -0.260 3.695 3.960 -0.010 0.000 0.242 93 G C 0.203 175.080 174.900 -0.037 0.000 0.989 93 G CA 0.078 45.168 45.100 -0.016 0.000 0.682 93 G HN 0.276 nan 8.290 nan 0.000 0.522 94 V N 0.618 120.515 119.914 -0.029 0.000 2.417 94 V HA 0.782 4.896 4.120 -0.010 0.000 0.291 94 V C 0.542 176.611 176.094 -0.042 0.000 1.024 94 V CA -0.256 62.020 62.300 -0.040 0.000 0.861 94 V CB 1.666 33.472 31.823 -0.028 0.000 0.985 94 V HN 1.126 nan 8.190 nan 0.000 0.436 95 A N 3.418 126.197 122.820 -0.068 0.000 2.253 95 A HA 0.599 4.913 4.320 -0.010 0.000 0.316 95 A C -0.457 177.081 177.584 -0.078 0.000 1.327 95 A CA -0.541 51.448 52.037 -0.079 0.000 0.917 95 A CB 0.118 19.040 19.000 -0.130 0.000 1.162 95 A HN 0.746 nan 8.150 nan 0.000 0.535 96 D N 2.384 122.754 120.400 -0.050 0.000 2.365 96 D HA 0.346 4.980 4.640 -0.010 0.000 0.237 96 D C -0.161 176.119 176.300 -0.033 0.000 1.190 96 D CA 0.312 54.295 54.000 -0.028 0.000 0.867 96 D CB 1.320 42.117 40.800 -0.006 0.000 1.050 96 D HN 0.188 nan 8.370 nan 0.000 0.491 97 V N 2.041 121.932 119.914 -0.039 0.000 2.465 97 V HA 0.383 4.497 4.120 -0.010 0.000 0.279 97 V C 0.498 176.622 176.094 0.051 0.000 1.045 97 V CA -0.196 62.072 62.300 -0.054 0.000 0.938 97 V CB 1.523 33.264 31.823 -0.136 0.000 0.986 97 V HN 0.451 nan 8.190 nan 0.000 0.467 98 S N 5.861 121.588 115.700 0.046 0.000 2.721 98 S HA 0.684 5.148 4.470 -0.010 0.000 0.264 98 S C -0.960 173.684 174.600 0.074 0.000 1.161 98 S CA -0.380 57.868 58.200 0.080 0.000 1.113 98 S CB 0.159 63.384 63.200 0.041 0.000 1.079 98 S HN 0.562 nan 8.310 nan 0.000 0.479 99 I N 2.901 123.539 120.570 0.113 0.000 2.647 99 I HA 0.489 4.653 4.170 -0.010 0.000 0.295 99 I C -0.437 175.754 176.117 0.123 0.000 1.078 99 I CA -0.607 60.763 61.300 0.117 0.000 1.048 99 I CB 2.310 40.407 38.000 0.161 0.000 1.239 99 I HN 0.494 nan 8.210 nan 0.000 0.421 100 E N 5.397 125.658 120.200 0.101 0.000 2.199 100 E HA 0.298 4.642 4.350 -0.010 0.000 0.265 100 E C -1.804 174.859 176.600 0.106 0.000 0.882 100 E CA -0.531 55.930 56.400 0.102 0.000 0.759 100 E CB 1.855 31.595 29.700 0.068 0.000 1.148 100 E HN 0.533 nan 8.360 nan 0.000 0.412 101 D N 2.786 123.261 120.400 0.126 0.000 2.863 101 D HA 0.190 4.824 4.640 -0.010 0.000 0.245 101 D C -0.639 175.730 176.300 0.115 0.000 1.211 101 D CA -0.478 53.593 54.000 0.119 0.000 0.888 101 D CB 2.137 43.023 40.800 0.143 0.000 1.483 101 D HN 0.329 nan 8.370 nan 0.000 0.533 102 S N 1.944 117.700 115.700 0.093 0.000 2.572 102 S HA 0.097 4.561 4.470 -0.010 0.000 0.228 102 S C 1.448 176.112 174.600 0.107 0.000 0.963 102 S CA -0.253 58.001 58.200 0.089 0.000 0.939 102 S CB 0.689 63.927 63.200 0.063 0.000 0.804 102 S HN 0.411 nan 8.310 nan 0.000 0.480 103 V N 1.600 121.588 119.914 0.124 0.000 2.690 103 V HA 0.236 4.350 4.120 -0.010 0.000 0.240 103 V C 1.039 177.273 176.094 0.234 0.000 1.078 103 V CA 0.203 62.607 62.300 0.173 0.000 1.102 103 V CB -0.322 31.554 31.823 0.088 0.000 0.800 103 V HN 0.564 nan 8.190 nan 0.000 0.479 104 I N -0.741 119.923 120.570 0.155 0.000 3.112 104 I HA 0.421 4.585 4.170 -0.010 0.000 0.284 104 I C 0.181 176.408 176.117 0.185 0.000 1.227 104 I CA 0.668 62.070 61.300 0.170 0.000 1.369 104 I CB 0.542 38.629 38.000 0.145 0.000 1.376 104 I HN 0.152 nan 8.210 nan 0.000 0.608 105 S N 2.618 118.420 115.700 0.169 0.000 2.607 105 S HA 0.577 5.041 4.470 -0.010 0.000 0.273 105 S C -0.173 174.465 174.600 0.063 0.000 1.148 105 S CA -0.903 57.372 58.200 0.124 0.000 0.833 105 S CB 1.586 64.863 63.200 0.128 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.470 106 L N 2.303 123.554 121.223 0.046 0.000 2.769 106 L HA 0.387 4.721 4.340 -0.010 0.000 0.240 106 L C 0.173 177.051 176.870 0.013 0.000 1.163 106 L CA -0.105 54.739 54.840 0.006 0.000 0.962 106 L CB 0.104 42.176 42.059 0.023 0.000 1.258 106 L HN 0.674 nan 8.230 nan 0.000 0.513 107 S N -1.993 113.725 115.700 0.031 0.000 2.615 107 S HA 0.827 5.291 4.470 -0.010 0.000 0.269 107 S C -0.005 174.618 174.600 0.039 0.000 1.161 107 S CA -0.179 58.037 58.200 0.026 0.000 0.817 107 S CB 2.067 65.279 63.200 0.021 0.000 1.131 107 S HN 0.312 nan 8.310 nan 0.000 0.467 108 G N 1.296 110.116 108.800 0.032 0.000 2.598 108 G HA2 -0.199 3.756 3.960 -0.010 0.000 0.244 108 G HA3 -0.199 3.756 3.960 -0.010 0.000 0.244 108 G C -0.025 174.921 174.900 0.075 0.000 1.302 108 G CA 0.562 45.681 45.100 0.033 0.000 0.903 108 G HN 0.796 nan 8.290 nan 0.000 0.575 109 D N 0.230 120.669 120.400 0.065 0.000 2.178 109 D HA 0.019 4.653 4.640 -0.010 0.000 0.201 109 D C 1.336 177.849 176.300 0.354 0.000 0.980 109 D CA 1.518 55.607 54.000 0.149 0.000 0.842 109 D CB -0.137 40.711 40.800 0.080 0.000 0.948 109 D HN 0.603 nan 8.370 nan 0.000 0.472 113 I N 4.142 124.571 120.570 -0.235 0.000 2.618 113 I HA 0.341 4.505 4.170 -0.010 0.000 0.284 113 I C 1.609 177.624 176.117 -0.169 0.000 1.146 113 I CA 1.815 62.998 61.300 -0.196 0.000 1.425 113 I CB 0.720 38.642 38.000 -0.131 0.000 1.383 113 I HN 0.549 nan 8.210 nan 0.000 0.562 114 G N 4.936 113.650 108.800 -0.143 0.000 2.176 114 G HA2 -0.232 3.723 3.960 -0.010 0.000 0.253 114 G HA3 -0.232 3.723 3.960 -0.010 0.000 0.253 114 G C 0.377 175.205 174.900 -0.119 0.000 0.979 114 G CA -0.280 44.755 45.100 -0.108 0.000 0.641 114 G HN 0.605 nan 8.290 nan 0.000 0.530 115 R N -0.453 119.940 120.500 -0.178 0.000 2.810 115 R HA 0.685 5.019 4.340 -0.010 0.000 0.245 115 R C -0.495 175.738 176.300 -0.111 0.000 1.168 115 R CA -0.366 55.626 56.100 -0.181 0.000 1.096 115 R CB 0.750 30.844 30.300 -0.344 0.000 1.259 115 R HN 0.110 nan 8.270 nan 0.000 0.518 116 T N 1.718 116.239 114.554 -0.056 0.000 2.771 116 T HA 0.283 4.627 4.350 -0.010 0.000 0.281 116 T C -0.765 173.935 174.700 -0.000 0.000 0.982 116 T CA -0.574 61.515 62.100 -0.019 0.000 0.978 116 T CB 0.970 69.843 68.868 0.008 0.000 0.930 116 T HN 0.147 nan 8.240 nan 0.000 0.447 117 L N 5.378 126.589 121.223 -0.019 0.000 2.292 117 L HA 0.652 4.986 4.340 -0.010 0.000 0.284 117 L C -0.919 175.934 176.870 -0.027 0.000 1.065 117 L CA -0.079 54.742 54.840 -0.031 0.000 0.806 117 L CB 0.770 42.822 42.059 -0.011 0.000 1.175 117 L HN 0.419 nan 8.230 nan 0.000 0.431 118 V N 5.611 125.515 119.914 -0.017 0.000 2.656 118 V HA 0.500 4.615 4.120 -0.010 0.000 0.307 118 V C -0.642 175.459 176.094 0.013 0.000 1.051 118 V CA -0.797 61.463 62.300 -0.066 0.000 0.893 118 V CB 1.949 33.649 31.823 -0.205 0.000 0.999 118 V HN 0.549 nan 8.190 nan 0.000 0.426 119 V N 4.600 124.517 119.914 0.004 0.000 2.513 119 V HA 0.591 4.705 4.120 -0.010 0.000 0.299 119 V C -0.459 175.595 176.094 -0.067 0.000 1.035 119 V CA -0.197 62.163 62.300 0.099 0.000 0.889 119 V CB 1.455 33.357 31.823 0.132 0.000 0.988 119 V HN 0.911 nan 8.190 nan 0.000 0.440 120 H N 3.425 122.557 119.070 0.104 0.000 2.595 120 H HA 0.317 4.869 4.556 -0.005 0.000 0.346 120 H C 0.626 176.088 175.328 0.224 0.000 1.181 120 H CA -0.041 56.083 56.048 0.126 0.000 1.242 120 H CB 2.082 31.909 29.762 0.108 0.000 1.652 120 H HN 0.840 nan 8.280 nan 0.000 0.548 121 E N 1.162 121.549 120.200 0.311 0.000 2.077 121 E HA -0.110 4.235 4.350 -0.010 0.000 0.193 121 E C -0.334 176.403 176.600 0.229 0.000 0.989 121 E CA 1.256 57.813 56.400 0.262 0.000 0.800 121 E CB 0.372 30.175 29.700 0.171 0.000 0.746 121 E HN 0.422 nan 8.360 nan 0.000 0.452 122 K N -0.732 119.755 120.400 0.144 0.000 2.346 122 K HA 0.567 4.881 4.320 -0.010 0.000 0.238 122 K C -0.838 175.737 176.600 -0.042 0.000 1.039 122 K CA -0.634 55.647 56.287 -0.009 0.000 0.861 122 K CB 1.557 34.069 32.500 0.020 0.000 1.278 122 K HN 0.026 nan 8.250 nan 0.000 0.460 123 A N 1.122 123.888 122.820 -0.091 0.000 2.462 123 A HA 0.011 4.325 4.320 -0.010 0.000 0.243 123 A C -0.256 177.341 177.584 0.023 0.000 1.076 123 A CA 0.060 52.070 52.037 -0.045 0.000 0.773 123 A CB 0.017 18.988 19.000 -0.048 0.000 1.010 123 A HN 0.669 nan 8.150 nan 0.000 0.493 124 D N 1.220 121.662 120.400 0.070 0.000 2.348 124 D HA 0.104 4.738 4.640 -0.010 0.000 0.253 124 D C 0.278 176.653 176.300 0.125 0.000 1.161 124 D CA -0.127 53.959 54.000 0.144 0.000 0.876 124 D CB 0.978 41.938 40.800 0.268 0.000 1.160 124 D HN 0.543 nan 8.370 nan 0.000 0.459 125 D N 3.932 124.401 120.400 0.115 0.000 2.336 125 D HA -0.072 4.562 4.640 -0.010 0.000 0.229 125 D C 1.258 177.622 176.300 0.106 0.000 1.061 125 D CA -0.035 54.017 54.000 0.086 0.000 0.875 125 D CB -0.508 40.324 40.800 0.054 0.000 0.904 125 D HN 0.579 nan 8.370 nan 0.000 0.525 126 L N -1.994 119.333 121.223 0.173 0.000 4.496 126 L HA -0.224 4.111 4.340 -0.010 0.000 0.419 126 L C 1.369 178.274 176.870 0.058 0.000 1.139 126 L CA 0.168 55.060 54.840 0.087 0.000 0.975 126 L CB -2.211 39.864 42.059 0.027 0.000 2.099 126 L HN 0.393 nan 8.230 nan 0.000 0.818 127 G N -0.842 108.083 108.800 0.208 0.000 2.148 127 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.254 127 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.254 127 G C 0.523 175.453 174.900 0.050 0.000 0.981 127 G CA 0.603 45.788 45.100 0.142 0.000 0.670 127 G HN 0.307 nan 8.290 nan 0.000 0.528 128 K N 0.322 120.748 120.400 0.044 0.000 2.593 128 K HA 0.360 4.675 4.320 -0.010 0.000 0.208 128 K C 1.726 178.338 176.600 0.020 0.000 1.051 128 K CA 0.368 56.667 56.287 0.020 0.000 1.111 128 K CB 0.707 33.215 32.500 0.013 0.000 0.849 128 K HN 0.369 nan 8.250 nan 0.000 0.479 129 G N 0.229 109.044 108.800 0.025 0.000 3.042 129 G HA2 0.157 4.111 3.960 -0.010 0.000 0.212 129 G HA3 0.157 4.111 3.960 -0.010 0.000 0.212 129 G C 0.946 175.852 174.900 0.010 0.000 1.166 129 G CA 0.268 45.379 45.100 0.017 0.000 0.767 129 G HN 0.357 nan 8.290 nan 0.000 0.546 130 G N 0.250 109.055 108.800 0.008 0.000 2.153 130 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.252 130 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.252 130 G C 0.099 175.000 174.900 0.002 0.000 0.994 130 G CA 0.463 45.566 45.100 0.004 0.000 0.698 130 G HN 1.089 nan 8.290 nan 0.000 0.521 131 N N -1.644 117.057 118.700 0.001 0.000 2.571 131 N HA 0.511 5.245 4.740 -0.010 0.000 0.273 131 N C 0.651 176.159 175.510 -0.004 0.000 1.340 131 N CA -0.838 52.211 53.050 -0.001 0.000 0.789 131 N CB 0.809 39.295 38.487 -0.002 0.000 1.514 131 N HN -0.140 nan 8.380 nan 0.000 0.499 132 E N 0.198 120.394 120.200 -0.006 0.000 2.110 132 E HA -0.193 4.151 4.350 -0.010 0.000 0.193 132 E C 0.992 177.581 176.600 -0.017 0.000 0.988 132 E CA 1.240 57.634 56.400 -0.009 0.000 0.804 132 E CB -0.036 29.658 29.700 -0.009 0.000 0.745 132 E HN 0.793 nan 8.360 nan 0.000 0.458 133 E N 0.855 121.043 120.200 -0.020 0.000 2.118 133 E HA -0.148 4.196 4.350 -0.010 0.000 0.195 133 E C 2.042 178.611 176.600 -0.052 0.000 0.992 133 E CA 1.326 57.704 56.400 -0.036 0.000 0.804 133 E CB -0.339 29.344 29.700 -0.028 0.000 0.741 133 E HN 0.052 nan 8.360 nan 0.000 0.458 134 S N -0.896 114.787 115.700 -0.028 0.000 2.374 134 S HA -0.185 4.279 4.470 -0.010 0.000 0.227 134 S C 1.809 176.414 174.600 0.007 0.000 1.037 134 S CA 2.099 60.291 58.200 -0.014 0.000 1.024 134 S CB -0.748 62.461 63.200 0.015 0.000 0.861 134 S HN 0.592 nan 8.310 nan 0.000 0.456 135 T N -1.433 113.127 114.554 0.010 0.000 3.219 135 T HA 0.282 4.626 4.350 -0.010 0.000 0.249 135 T C 1.201 175.915 174.700 0.023 0.000 1.099 135 T CA -0.186 61.934 62.100 0.032 0.000 0.988 135 T CB 0.108 68.980 68.868 0.006 0.000 0.999 135 T HN 0.261 nan 8.240 nan 0.000 0.550 136 K N 1.487 121.862 120.400 -0.043 0.000 2.286 136 K HA 0.151 4.465 4.320 -0.010 0.000 0.203 136 K C 2.110 178.538 176.600 -0.287 0.000 1.078 136 K CA 1.394 57.634 56.287 -0.078 0.000 0.957 136 K CB -0.238 32.206 32.500 -0.095 0.000 1.018 136 K HN 0.547 nan 8.250 nan 0.000 0.484 137 T N -3.659 110.640 114.554 -0.425 0.000 3.016 137 T HA 0.274 4.618 4.350 -0.010 0.000 0.271 137 T C 1.268 175.576 174.700 -0.653 0.000 0.968 137 T CA 0.670 62.414 62.100 -0.593 0.000 0.891 137 T CB 0.746 69.449 68.868 -0.275 0.000 1.149 137 T HN 0.298 nan 8.240 nan 0.000 0.524 138 G N 2.610 111.052 108.800 -0.596 0.000 2.162 138 G HA2 -0.335 3.620 3.960 -0.010 0.000 0.260 138 G HA3 -0.335 3.620 3.960 -0.010 0.000 0.260 138 G C 0.403 175.269 174.900 -0.057 0.000 0.976 138 G CA 0.125 45.098 45.100 -0.211 0.000 0.655 138 G HN 0.666 nan 8.290 nan 0.000 0.533 139 N N -1.952 116.701 118.700 -0.078 0.000 2.735 139 N HA -0.245 4.490 4.740 -0.010 0.000 0.248 139 N C 1.234 176.743 175.510 -0.001 0.000 1.083 139 N CA 1.491 54.527 53.050 -0.024 0.000 0.703 139 N CB -1.365 37.118 38.487 -0.006 0.000 1.005 139 N HN 1.607 nan 8.380 nan 0.000 0.550 140 A N -0.299 122.508 122.820 -0.022 0.000 2.251 140 A HA 0.495 4.809 4.320 -0.010 0.000 0.209 140 A C 1.531 179.170 177.584 0.092 0.000 1.187 140 A CA 1.333 53.364 52.037 -0.010 0.000 0.823 140 A CB -0.098 18.809 19.000 -0.154 0.000 0.846 140 A HN 1.138 nan 8.150 nan 0.000 0.486 141 G N -0.076 108.789 108.800 0.109 0.000 2.598 141 G HA2 -0.115 3.839 3.960 -0.010 0.000 0.244 141 G HA3 -0.115 3.839 3.960 -0.010 0.000 0.244 141 G C 0.391 175.468 174.900 0.295 0.000 1.302 141 G CA 0.177 45.377 45.100 0.166 0.000 0.903 141 G HN 1.731 nan 8.290 nan 0.000 0.575 142 S N -0.349 115.479 115.700 0.214 0.000 2.589 142 S HA 0.525 4.989 4.470 -0.010 0.000 0.265 142 S C 0.506 175.183 174.600 0.128 0.000 1.342 142 S CA 0.322 58.623 58.200 0.167 0.000 1.005 142 S CB 0.909 64.160 63.200 0.086 0.000 0.909 142 S HN 0.809 nan 8.310 nan 0.000 0.555 143 R N 1.438 121.924 120.500 -0.023 0.000 2.235 143 R HA 0.310 4.645 4.340 -0.010 0.000 0.338 143 R C 0.468 176.686 176.300 -0.136 0.000 1.087 143 R CA -0.248 55.707 56.100 -0.241 0.000 0.948 143 R CB 0.155 30.317 30.300 -0.229 0.000 1.099 143 R HN 0.640 nan 8.270 nan 0.000 0.483 144 L N 1.319 122.466 121.223 -0.126 0.000 2.209 144 L HA 0.197 4.531 4.340 -0.010 0.000 0.207 144 L C 0.864 177.689 176.870 -0.074 0.000 1.094 144 L CA 0.542 55.341 54.840 -0.068 0.000 0.790 144 L CB 0.043 42.074 42.059 -0.048 0.000 0.932 144 L HN 0.596 nan 8.230 nan 0.000 0.447 145 A N -1.042 121.722 122.820 -0.093 0.000 2.612 145 A HA 0.636 4.950 4.320 -0.010 0.000 0.293 145 A C -1.174 176.365 177.584 -0.075 0.000 1.075 145 A CA -0.450 51.545 52.037 -0.069 0.000 0.680 145 A CB 1.324 20.294 19.000 -0.050 0.000 1.279 145 A HN 0.239 nan 8.150 nan 0.000 0.411 146 c N -1.205 117.362 118.600 -0.054 0.000 3.295 146 c HA 1.047 5.611 4.570 -0.010 0.000 0.341 146 c C 0.048 174.121 174.090 -0.028 0.000 1.418 146 c CA -0.014 56.285 56.329 -0.050 0.000 1.240 146 c CB 1.161 43.618 42.510 -0.088 0.000 1.562 146 c HN 2.620 nan 8.230 nan 0.000 0.457 147 G N -0.311 108.477 108.800 -0.019 0.000 2.576 147 G HA2 0.627 4.581 3.960 -0.010 0.000 0.290 147 G HA3 0.627 4.581 3.960 -0.010 0.000 0.290 147 G C -1.764 173.127 174.900 -0.015 0.000 1.442 147 G CA -0.370 44.723 45.100 -0.013 0.000 0.792 147 G HN 1.396 nan 8.290 nan 0.000 0.491 148 V N 0.961 120.865 119.914 -0.018 0.000 2.546 148 V HA 0.359 4.474 4.120 -0.010 0.000 0.284 148 V C 0.508 176.579 176.094 -0.038 0.000 1.050 148 V CA -0.409 61.873 62.300 -0.031 0.000 0.981 148 V CB 1.333 33.140 31.823 -0.027 0.000 0.990 148 V HN 0.539 nan 8.190 nan 0.000 0.474 149 I N 4.032 124.556 120.570 -0.076 0.000 2.396 149 I HA 0.474 4.638 4.170 -0.010 0.000 0.289 149 I C 0.917 176.975 176.117 -0.099 0.000 1.056 149 I CA 0.482 61.717 61.300 -0.110 0.000 1.365 149 I CB 0.838 38.681 38.000 -0.261 0.000 1.407 149 I HN 0.748 nan 8.210 nan 0.000 0.509 150 G N 6.128 114.893 108.800 -0.059 0.000 2.473 150 G HA2 0.587 4.541 3.960 -0.010 0.000 0.321 150 G HA3 0.587 4.541 3.960 -0.010 0.000 0.321 150 G C -0.876 174.005 174.900 -0.032 0.000 1.200 150 G CA -0.757 44.317 45.100 -0.044 0.000 0.963 150 G HN 0.582 nan 8.290 nan 0.000 0.483 151 I N 1.017 121.571 120.570 -0.026 0.000 2.588 151 I HA 0.488 4.652 4.170 -0.010 0.000 0.283 151 I C 0.613 176.734 176.117 0.007 0.000 1.119 151 I CA -0.097 61.197 61.300 -0.010 0.000 1.419 151 I CB 0.817 38.811 38.000 -0.009 0.000 1.394 151 I HN 0.568 nan 8.210 nan 0.000 0.562 152 A N 6.771 129.605 122.820 0.023 0.000 2.350 152 A HA 0.446 4.760 4.320 -0.010 0.000 0.318 152 A C -0.481 177.125 177.584 0.037 0.000 1.132 152 A CA -0.617 51.438 52.037 0.030 0.000 0.811 152 A CB 1.252 20.275 19.000 0.038 0.000 1.313 152 A HN 0.771 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481