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 3iz6_1_L DATA FIRST_RESID 1 DATA SEQUENCE MGKTRGMGAG RKLKTHRRNQ RWADKAYKKS HLGNEWKKPF AGSSHAKGIV DATA SEQUENCE LEKIGIEAKQ PNSAIRKCAR VQLVKNGKKI AAFVPNDGCL NFIEENDEVL DATA SEQUENCE IAGFGRKGHA VGDIPGVRFK VVKVSGVSLL ALFKEKKEKP RS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 G N 2.408 111.214 108.800 0.010 0.000 2.587 2 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 2 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 2 G C 0.727 175.632 174.900 0.009 0.000 1.240 2 G CA 1.031 46.137 45.100 0.010 0.000 0.794 2 G HN 0.237 nan 8.290 nan 0.000 0.580 3 K N -1.486 118.920 120.400 0.010 0.000 2.148 3 K HA 0.486 4.806 4.320 -0.000 0.000 0.239 3 K C 1.295 177.901 176.600 0.009 0.000 1.018 3 K CA 0.354 56.647 56.287 0.009 0.000 0.923 3 K CB 1.461 33.967 32.500 0.011 0.000 1.117 3 K HN 0.105 nan 8.250 nan 0.000 0.477 4 T N -0.623 113.936 114.554 0.008 0.000 3.000 4 T HA 0.168 4.518 4.350 -0.000 0.000 0.248 4 T C 0.097 174.803 174.700 0.010 0.000 1.034 4 T CA 0.236 62.341 62.100 0.009 0.000 1.060 4 T CB 0.139 69.011 68.868 0.008 0.000 0.983 4 T HN 0.688 nan 8.240 nan 0.000 0.482 5 R N -0.765 119.741 120.500 0.009 0.000 2.626 5 R HA 0.100 4.439 4.340 -0.000 0.000 0.030 5 R C 1.340 177.644 176.300 0.008 0.000 0.498 5 R CA 0.043 56.148 56.100 0.009 0.000 0.751 5 R CB -1.247 29.058 30.300 0.008 0.000 0.793 5 R HN 0.226 nan 8.270 nan 0.000 0.604 6 G N 1.194 109.999 108.800 0.008 0.000 2.733 6 G HA2 0.214 4.174 3.960 -0.000 0.000 0.213 6 G HA3 0.214 4.174 3.960 -0.000 0.000 0.213 6 G C 0.703 175.606 174.900 0.006 0.000 1.351 6 G CA 1.948 47.052 45.100 0.007 0.000 0.853 6 G HN 0.238 nan 8.290 nan 0.000 0.590 7 M N -4.117 115.487 119.600 0.006 0.000 1.431 7 M HA 0.203 4.683 4.480 -0.000 0.000 0.569 7 M C 1.461 177.765 176.300 0.006 0.000 2.223 7 M CA 1.079 56.383 55.300 0.006 0.000 0.522 7 M CB -0.802 31.801 32.600 0.005 0.000 4.347 7 M HN 0.875 nan 8.290 nan 0.000 0.433 8 G N 1.584 110.387 108.800 0.005 0.000 5.446 8 G HA2 0.097 4.057 3.960 -0.000 0.000 0.244 8 G HA3 0.097 4.057 3.960 -0.000 0.000 0.244 8 G C 0.593 175.495 174.900 0.004 0.000 0.946 8 G CA 1.790 46.892 45.100 0.004 0.000 0.502 8 G HN 2.062 nan 8.290 nan 0.000 0.925 9 A N -3.625 119.198 122.820 0.005 0.000 1.804 9 A HA 0.527 4.846 4.320 -0.000 0.000 0.234 9 A C 0.813 178.400 177.584 0.005 0.000 2.851 9 A CA 0.827 52.866 52.037 0.004 0.000 2.182 9 A CB -0.790 18.211 19.000 0.002 0.000 0.246 9 A HN 1.855 nan 8.150 nan 0.000 0.983 10 G N -0.075 108.730 108.800 0.008 0.000 3.812 10 G HA2 0.146 4.106 3.960 -0.000 0.000 0.149 10 G HA3 0.146 4.106 3.960 -0.000 0.000 0.149 10 G C 1.127 176.036 174.900 0.015 0.000 1.225 10 G CA 0.851 45.957 45.100 0.010 0.000 0.812 10 G HN 0.605 nan 8.290 nan 0.000 0.753 11 R N 1.523 122.033 120.500 0.016 0.000 2.091 11 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 11 R C 2.101 178.418 176.300 0.028 0.000 1.136 11 R CA 1.940 58.052 56.100 0.021 0.000 0.959 11 R CB -0.355 29.956 30.300 0.020 0.000 0.856 11 R HN 0.376 nan 8.270 nan 0.000 0.437 12 K N 0.278 120.695 120.400 0.029 0.000 2.147 12 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 12 K C 2.156 178.790 176.600 0.057 0.000 1.049 12 K CA 1.039 57.349 56.287 0.040 0.000 0.936 12 K CB -0.166 32.352 32.500 0.029 0.000 0.722 12 K HN 0.096 nan 8.250 nan 0.000 0.446 13 L N 1.554 122.803 121.223 0.045 0.000 2.046 13 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 13 L C 1.779 178.698 176.870 0.083 0.000 1.077 13 L CA 1.867 56.739 54.840 0.052 0.000 0.747 13 L CB -0.189 41.887 42.059 0.030 0.000 0.896 13 L HN 0.002 nan 8.230 nan 0.000 0.432 14 K N -1.790 118.649 120.400 0.066 0.000 2.397 14 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 14 K C 1.174 177.813 176.600 0.064 0.000 1.022 14 K CA 0.398 56.724 56.287 0.065 0.000 1.141 14 K CB 0.220 32.746 32.500 0.044 0.000 0.857 14 K HN 0.306 nan 8.250 nan 0.000 0.514 15 T N -0.450 114.148 114.554 0.073 0.000 2.812 15 T HA -0.112 4.237 4.350 -0.000 0.000 0.264 15 T C 1.413 176.145 174.700 0.053 0.000 1.042 15 T CA 1.169 63.307 62.100 0.063 0.000 1.140 15 T CB -0.278 68.628 68.868 0.063 0.000 0.870 15 T HN 0.406 nan 8.240 nan 0.000 0.445 16 H N 1.582 120.665 119.070 0.023 0.000 2.293 16 H HA 0.044 4.599 4.556 -0.001 0.000 0.300 16 H C 2.481 177.822 175.328 0.022 0.000 1.082 16 H CA 1.629 57.687 56.048 0.016 0.000 1.308 16 H CB 0.031 29.798 29.762 0.009 0.000 1.375 16 H HN 0.167 nan 8.280 nan 0.000 0.495 17 R N 0.001 120.543 120.500 0.070 0.000 2.096 17 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 17 R C 2.588 178.902 176.300 0.024 0.000 1.139 17 R CA 1.977 58.112 56.100 0.058 0.000 0.952 17 R CB -0.272 30.075 30.300 0.079 0.000 0.854 17 R HN 0.522 nan 8.270 nan 0.000 0.436 18 R N 0.734 121.254 120.500 0.033 0.000 2.091 18 R HA -0.096 4.243 4.340 -0.000 0.000 0.238 18 R C 1.689 178.058 176.300 0.115 0.000 1.136 18 R CA 1.875 58.014 56.100 0.065 0.000 0.959 18 R CB -0.612 29.727 30.300 0.065 0.000 0.856 18 R HN 0.154 nan 8.270 nan 0.000 0.437 19 N N 0.887 119.622 118.700 0.059 0.000 2.084 19 N HA -0.209 4.530 4.740 -0.000 0.000 0.190 19 N C 1.817 177.312 175.510 -0.025 0.000 1.030 19 N CA 1.637 54.706 53.050 0.030 0.000 0.849 19 N CB -0.385 38.012 38.487 -0.150 0.000 1.012 19 N HN 0.467 nan 8.380 nan 0.000 0.423 20 Q N 0.527 120.280 119.800 -0.078 0.000 2.124 20 Q HA -0.008 4.331 4.340 -0.000 0.000 0.202 20 Q C 1.882 177.899 176.000 0.028 0.000 0.977 20 Q CA 1.188 56.955 55.803 -0.061 0.000 0.850 20 Q CB 0.137 28.843 28.738 -0.054 0.000 0.901 20 Q HN 0.298 nan 8.270 nan 0.000 0.429 21 R N -0.534 120.013 120.500 0.077 0.000 2.090 21 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 21 R C 0.398 176.799 176.300 0.168 0.000 1.110 21 R CA 0.218 56.377 56.100 0.098 0.000 0.973 21 R CB -0.305 30.044 30.300 0.081 0.000 0.869 21 R HN 0.326 nan 8.270 nan 0.000 0.440 22 W N 2.127 123.413 121.300 -0.023 0.000 2.499 22 W HA -0.276 4.383 4.660 -0.000 0.000 0.327 22 W C 0.538 177.049 176.519 -0.014 0.000 0.769 22 W CA 0.467 57.801 57.345 -0.019 0.000 0.781 22 W CB -0.161 29.284 29.460 -0.026 0.000 0.973 22 W HN 0.210 nan 8.180 nan 0.000 0.527 23 A N 6.464 129.350 122.820 0.109 0.000 2.028 23 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 23 A C 1.823 179.475 177.584 0.112 0.000 1.486 23 A CA 1.850 53.931 52.037 0.073 0.000 0.597 23 A CB -1.182 17.802 19.000 -0.028 0.000 1.089 23 A HN 0.795 nan 8.150 nan 0.000 0.489 24 D N -0.353 119.998 120.400 -0.081 0.000 1.464 24 D HA -0.252 4.387 4.640 -0.000 0.000 0.625 24 D C -0.162 176.204 176.300 0.111 0.000 0.701 24 D CA 1.765 55.726 54.000 -0.066 0.000 1.722 24 D CB -0.389 40.279 40.800 -0.220 0.000 0.642 24 D HN 0.264 nan 8.370 nan 0.000 0.257 25 K N 0.253 120.811 120.400 0.264 0.000 2.589 25 K HA 0.618 4.938 4.320 -0.000 0.000 0.253 25 K C -0.272 176.682 176.600 0.590 0.000 0.974 25 K CA -0.009 56.471 56.287 0.322 0.000 0.835 25 K CB 2.044 34.642 32.500 0.163 0.000 1.272 25 K HN 0.564 nan 8.250 nan 0.000 0.444 26 A N 1.222 124.257 122.820 0.358 0.000 2.206 26 A HA 0.305 4.625 4.320 -0.000 0.000 0.286 26 A C 0.335 177.942 177.584 0.040 0.000 1.334 26 A CA 0.889 52.905 52.037 -0.036 0.000 0.843 26 A CB -0.927 17.922 19.000 -0.251 0.000 1.169 26 A HN 1.112 nan 8.150 nan 0.000 0.511 27 Y N -1.830 118.426 120.300 -0.074 0.000 2.342 27 Y HA 0.204 4.754 4.550 -0.000 0.000 0.417 27 Y C 1.784 177.693 175.900 0.016 0.000 1.139 27 Y CA 1.326 59.407 58.100 -0.032 0.000 1.558 27 Y CB -2.660 nan 38.460 nan 0.000 1.191 27 Y HN 2.016 nan 8.280 nan 0.000 0.388 28 K N 1.225 121.652 120.400 0.045 0.000 2.584 28 K HA 0.134 4.454 4.320 -0.000 0.000 0.159 28 K C 0.983 177.618 176.600 0.059 0.000 0.671 28 K CA 4.064 60.390 56.287 0.065 0.000 0.850 28 K CB -1.413 nan 32.500 nan 0.000 0.276 28 K HN 2.685 nan 8.250 nan 0.000 1.055 29 K N -1.226 119.201 120.400 0.044 0.000 2.557 29 K HA 0.732 5.052 4.320 -0.000 0.000 0.261 29 K C -0.024 176.592 176.600 0.027 0.000 0.932 29 K CA 0.796 57.105 56.287 0.037 0.000 0.829 29 K CB 0.692 nan 32.500 nan 0.000 1.358 29 K HN 2.262 nan 8.250 nan 0.000 0.430 30 S N -0.275 115.437 115.700 0.019 0.000 2.284 30 S HA 0.524 4.993 4.470 -0.000 0.000 0.220 30 S C -0.078 174.526 174.600 0.007 0.000 0.692 30 S CA 0.613 58.821 58.200 0.013 0.000 0.895 30 S CB -1.072 nan 63.200 nan 0.000 1.346 30 S HN 2.322 nan 8.310 nan 0.000 0.391 31 H N 0.683 119.754 119.070 0.003 0.000 2.492 31 H HA 0.973 5.529 4.556 -0.000 0.000 0.264 31 H C 0.738 176.061 175.328 -0.007 0.000 1.150 31 H CA 0.324 56.371 56.048 -0.002 0.000 0.962 31 H CB -0.453 nan 29.762 nan 0.000 1.766 31 H HN 2.623 nan 8.280 nan 0.000 0.589 32 L N -1.371 119.847 121.223 -0.008 0.000 0.950 32 L HA 0.366 4.706 4.340 -0.000 0.000 0.413 32 L C 0.468 177.326 176.870 -0.020 0.000 1.003 32 L CA -0.020 54.811 54.840 -0.015 0.000 1.192 32 L CB -0.963 nan 42.059 nan 0.000 1.082 32 L HN 1.890 nan 8.230 nan 0.000 0.611 33 G N 0.533 109.319 108.800 -0.023 0.000 2.896 33 G HA2 1.192 5.152 3.960 -0.000 0.000 0.247 33 G HA3 1.192 5.152 3.960 -0.000 0.000 0.247 33 G C -0.059 174.835 174.900 -0.010 0.000 1.187 33 G CA 1.329 46.423 45.100 -0.009 0.000 0.837 33 G HN 3.266 nan 8.290 nan 0.000 0.559 34 N N -3.174 115.526 118.700 0.001 0.000 3.387 34 N HA 0.859 5.599 4.740 -0.000 0.000 0.294 34 N C 0.211 175.735 175.510 0.024 0.000 1.519 34 N CA 1.148 54.200 53.050 0.004 0.000 0.875 34 N CB 0.006 nan 38.487 nan 0.000 1.657 34 N HN 2.584 nan 8.380 nan 0.000 0.527 35 E N -2.199 118.028 120.200 0.045 0.000 9.216 35 E HA -0.054 4.295 4.350 -0.000 0.000 0.459 35 E C -0.612 176.049 176.600 0.101 0.000 1.406 35 E CA 1.020 57.496 56.400 0.127 0.000 2.442 35 E CB -1.664 nan 29.700 nan 0.000 1.033 35 E HN 1.808 nan 8.360 nan 0.000 0.376 36 W N 1.038 122.367 121.300 0.048 0.000 2.446 36 W HA 0.518 5.178 4.660 -0.000 0.000 0.316 36 W C 1.226 177.778 176.519 0.056 0.000 1.376 36 W CA 0.988 58.367 57.345 0.057 0.000 1.300 36 W CB 0.613 30.106 29.460 0.055 0.000 1.351 36 W HN 0.743 nan 8.180 nan 0.000 0.530 37 K N 3.433 123.944 120.400 0.185 0.000 2.397 37 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 37 K C -0.712 175.973 176.600 0.141 0.000 0.932 37 K CA -0.803 55.565 56.287 0.135 0.000 0.795 37 K CB 0.911 33.449 32.500 0.064 0.000 1.159 37 K HN 0.288 nan 8.250 nan 0.000 0.424 38 K N 5.292 125.782 120.400 0.150 0.000 2.414 38 K HA 0.306 4.625 4.320 -0.000 0.000 0.251 38 K C -2.516 174.171 176.600 0.145 0.000 1.037 38 K CA -1.806 54.577 56.287 0.160 0.000 0.980 38 K CB 1.497 34.108 32.500 0.185 0.000 1.280 38 K HN 0.361 nan 8.250 nan 0.000 0.451 39 P HA 0.160 nan 4.420 nan 0.000 0.297 39 P C -0.921 176.345 177.300 -0.056 0.000 1.319 39 P CA -0.640 62.434 63.100 -0.044 0.000 0.810 39 P CB 0.387 32.010 31.700 -0.129 0.000 0.947 40 F N 1.187 121.120 119.950 -0.028 0.000 2.404 40 F HA 0.767 5.293 4.527 -0.001 0.000 0.358 40 F C -0.233 175.520 175.800 -0.078 0.000 1.120 40 F CA -1.516 56.455 58.000 -0.050 0.000 1.144 40 F CB 0.556 39.542 39.000 -0.024 0.000 1.133 40 F HN 0.328 nan 8.300 nan 0.000 0.495 41 A N 2.553 125.308 122.820 -0.108 0.000 2.374 41 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 41 A C 0.016 177.530 177.584 -0.115 0.000 1.094 41 A CA -0.552 51.379 52.037 -0.178 0.000 0.765 41 A CB 1.328 20.210 19.000 -0.197 0.000 1.268 41 A HN 1.358 nan 8.150 nan 0.000 0.438 42 G N 0.242 108.973 108.800 -0.116 0.000 4.142 42 G HA2 0.498 4.457 3.960 -0.000 0.000 0.310 42 G HA3 0.498 4.457 3.960 -0.000 0.000 0.310 42 G C -0.718 174.131 174.900 -0.085 0.000 1.384 42 G CA 0.408 45.448 45.100 -0.101 0.000 0.838 42 G HN 1.132 nan 8.290 nan 0.000 0.512 43 S N 0.265 115.923 115.700 -0.071 0.000 2.652 43 S HA 0.645 5.114 4.470 -0.000 0.000 0.273 43 S C -1.133 173.462 174.600 -0.008 0.000 1.172 43 S CA -0.414 57.761 58.200 -0.043 0.000 1.009 43 S CB 1.688 64.853 63.200 -0.058 0.000 1.094 43 S HN 0.514 nan 8.310 nan 0.000 0.471 44 S N 3.054 118.770 115.700 0.026 0.000 2.478 44 S HA 0.746 5.216 4.470 -0.000 0.000 0.312 44 S C -1.024 173.651 174.600 0.126 0.000 1.094 44 S CA -0.305 57.928 58.200 0.056 0.000 1.081 44 S CB 0.840 64.061 63.200 0.035 0.000 1.007 44 S HN 0.890 nan 8.310 nan 0.000 0.475 45 H N 1.961 121.034 119.070 0.005 0.000 2.942 45 H HA 0.767 5.323 4.556 -0.000 0.000 0.316 45 H C -1.180 174.156 175.328 0.013 0.000 1.323 45 H CA -0.001 56.049 56.048 0.004 0.000 1.144 45 H CB 1.686 31.446 29.762 -0.004 0.000 1.866 45 H HN 0.778 nan 8.280 nan 0.000 0.545 46 A N 2.009 124.495 122.820 -0.556 0.000 2.371 46 A HA 0.678 4.998 4.320 -0.000 0.000 0.311 46 A C -1.086 176.361 177.584 -0.230 0.000 1.068 46 A CA -0.629 51.239 52.037 -0.282 0.000 0.744 46 A CB 1.475 20.328 19.000 -0.246 0.000 1.239 46 A HN 0.536 nan 8.150 nan 0.000 0.435 47 K N 0.566 120.949 120.400 -0.030 0.000 2.395 47 K HA 0.728 5.048 4.320 -0.000 0.000 0.245 47 K C 0.540 177.144 176.600 0.006 0.000 1.017 47 K CA 0.185 56.492 56.287 0.033 0.000 0.852 47 K CB 1.851 34.398 32.500 0.079 0.000 1.311 47 K HN 0.929 nan 8.250 nan 0.000 0.452 48 G N 0.919 109.728 108.800 0.014 0.000 2.510 48 G HA2 0.453 4.412 3.960 -0.000 0.000 0.280 48 G HA3 0.453 4.412 3.960 -0.000 0.000 0.280 48 G C -0.801 174.103 174.900 0.007 0.000 1.386 48 G CA -0.445 44.658 45.100 0.005 0.000 1.047 48 G HN 0.587 nan 8.290 nan 0.000 0.527 49 I N -1.869 118.704 120.570 0.004 0.000 3.206 49 I HA 0.517 4.686 4.170 -0.000 0.000 0.313 49 I C 0.328 176.447 176.117 0.004 0.000 1.103 49 I CA -1.021 60.281 61.300 0.005 0.000 0.985 49 I CB 2.165 40.167 38.000 0.004 0.000 1.240 49 I HN 0.404 nan 8.210 nan 0.000 0.464 50 V N 4.238 124.154 119.914 0.004 0.000 3.484 50 V HA -0.068 4.052 4.120 -0.000 0.000 0.304 50 V C 1.342 177.437 176.094 0.002 0.000 1.116 50 V CA 0.643 62.944 62.300 0.002 0.000 1.187 50 V CB 1.126 32.951 31.823 0.003 0.000 1.062 50 V HN 0.753 nan 8.190 nan 0.000 0.489 51 L N 0.787 122.010 121.223 0.001 0.000 2.043 51 L HA -0.017 4.322 4.340 -0.000 0.000 0.212 51 L C 1.389 178.259 176.870 0.001 0.000 1.075 51 L CA 1.422 56.262 54.840 0.001 0.000 0.752 51 L CB -0.703 41.356 42.059 0.000 0.000 0.891 51 L HN 0.642 nan 8.230 nan 0.000 0.432 52 E N 1.392 121.593 120.200 0.001 0.000 2.265 52 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 52 E C 0.023 176.623 176.600 0.001 0.000 1.067 52 E CA -0.151 56.249 56.400 0.001 0.000 0.900 52 E CB 0.291 29.992 29.700 0.001 0.000 1.017 52 E HN 0.229 nan 8.360 nan 0.000 0.431 53 K N 1.386 121.786 120.400 -0.000 0.000 2.104 53 K HA -0.267 4.053 4.320 -0.000 0.000 0.393 53 K C 0.149 176.749 176.600 -0.001 0.000 1.666 53 K CA 1.384 57.670 56.287 -0.001 0.000 0.850 53 K CB -0.823 31.676 32.500 -0.001 0.000 1.151 53 K HN 0.619 nan 8.250 nan 0.000 0.823 54 I N -2.100 118.469 120.570 -0.002 0.000 3.710 54 I HA 0.580 4.749 4.170 -0.000 0.000 0.293 54 I C -0.317 175.798 176.117 -0.003 0.000 1.170 54 I CA 0.280 61.578 61.300 -0.002 0.000 1.186 54 I CB 2.131 40.129 38.000 -0.003 0.000 1.308 54 I HN 0.980 nan 8.210 nan 0.000 0.437 55 G N 1.098 109.895 108.800 -0.005 0.000 2.434 55 G HA2 0.059 4.019 3.960 -0.000 0.000 0.671 55 G HA3 0.059 4.019 3.960 -0.000 0.000 0.671 55 G C -1.573 173.322 174.900 -0.009 0.000 1.280 55 G CA -0.176 44.920 45.100 -0.006 0.000 0.975 55 G HN 1.007 nan 8.290 nan 0.000 0.510 56 I N 0.112 120.676 120.570 -0.011 0.000 2.598 56 I HA 0.441 4.611 4.170 -0.000 0.000 0.277 56 I C -0.644 175.464 176.117 -0.015 0.000 1.179 56 I CA -0.585 60.704 61.300 -0.017 0.000 1.081 56 I CB 1.154 39.138 38.000 -0.027 0.000 1.272 56 I HN 0.593 nan 8.210 nan 0.000 0.471 57 E N 4.678 124.873 120.200 -0.008 0.000 2.318 57 E HA 0.666 5.016 4.350 -0.000 0.000 0.265 57 E C -0.076 176.523 176.600 -0.001 0.000 1.069 57 E CA -0.259 56.141 56.400 -0.001 0.000 0.893 57 E CB 1.383 31.087 29.700 0.007 0.000 1.076 57 E HN 0.592 nan 8.360 nan 0.000 0.414 58 A N 2.541 125.366 122.820 0.009 0.000 2.301 58 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 58 A C -0.362 177.254 177.584 0.053 0.000 1.185 58 A CA -0.347 51.701 52.037 0.017 0.000 0.830 58 A CB 0.355 19.370 19.000 0.025 0.000 1.112 58 A HN 0.492 nan 8.150 nan 0.000 0.508 59 K N 0.451 120.892 120.400 0.069 0.000 2.409 59 K HA 0.631 4.951 4.320 -0.000 0.000 0.252 59 K C -0.968 175.715 176.600 0.139 0.000 1.036 59 K CA -0.722 55.638 56.287 0.121 0.000 0.871 59 K CB 2.110 34.672 32.500 0.104 0.000 1.374 59 K HN 0.743 nan 8.250 nan 0.000 0.459 60 Q N 1.373 121.273 119.800 0.166 0.000 2.263 60 Q HA 0.377 4.717 4.340 -0.000 0.000 0.266 60 Q C -2.802 173.223 176.000 0.040 0.000 1.002 60 Q CA -2.033 53.821 55.803 0.085 0.000 0.790 60 Q CB 2.230 30.980 28.738 0.021 0.000 1.272 60 Q HN 0.167 nan 8.270 nan 0.000 0.435 61 P HA 0.281 nan 4.420 nan 0.000 0.278 61 P C -1.393 175.852 177.300 -0.090 0.000 1.238 61 P CA -0.304 62.777 63.100 -0.032 0.000 0.794 61 P CB 0.764 32.436 31.700 -0.046 0.000 0.955 62 N N -0.160 118.472 118.700 -0.113 0.000 2.235 62 N HA 0.331 5.071 4.740 -0.000 0.000 0.293 62 N C -1.262 174.125 175.510 -0.206 0.000 1.083 62 N CA -0.514 52.429 53.050 -0.179 0.000 0.801 62 N CB 1.648 40.027 38.487 -0.180 0.000 1.559 62 N HN 0.094 nan 8.380 nan 0.000 0.472 63 S N 0.394 115.900 115.700 -0.323 0.000 2.429 63 S HA 0.765 5.234 4.470 -0.000 0.000 0.302 63 S C -0.272 174.063 174.600 -0.443 0.000 1.115 63 S CA -0.605 57.390 58.200 -0.342 0.000 1.095 63 S CB 0.232 63.210 63.200 -0.369 0.000 0.987 63 S HN 0.630 nan 8.310 nan 0.000 0.474 64 A N 4.506 127.179 122.820 -0.246 0.000 2.304 64 A HA 0.463 4.782 4.320 -0.000 0.000 0.271 64 A C 1.253 178.779 177.584 -0.096 0.000 1.091 64 A CA -0.573 51.369 52.037 -0.159 0.000 0.812 64 A CB 0.038 18.999 19.000 -0.066 0.000 1.056 64 A HN 1.045 nan 8.150 nan 0.000 0.489 65 I N -0.518 120.076 120.570 0.039 0.000 2.286 65 I HA -0.102 4.067 4.170 -0.000 0.000 0.248 65 I C 1.164 177.329 176.117 0.081 0.000 1.115 65 I CA 1.189 62.579 61.300 0.151 0.000 1.392 65 I CB 0.076 38.188 38.000 0.185 0.000 1.065 65 I HN 0.624 nan 8.210 nan 0.000 0.418 66 R N 1.892 122.420 120.500 0.047 0.000 4.680 66 R HA 0.077 4.417 4.340 -0.000 0.000 0.222 66 R C -0.052 176.253 176.300 0.009 0.000 1.803 66 R CA -0.076 56.044 56.100 0.032 0.000 1.560 66 R CB -0.834 29.484 30.300 0.031 0.000 1.412 66 R HN 0.118 nan 8.270 nan 0.000 0.815 67 K N 0.052 120.455 120.400 0.005 0.000 3.777 67 K HA -0.254 4.065 4.320 -0.000 0.000 0.276 67 K C -1.061 175.522 176.600 -0.030 0.000 0.877 67 K CA 0.862 57.142 56.287 -0.011 0.000 0.724 67 K CB -1.241 31.261 32.500 0.003 0.000 1.589 67 K HN 0.701 nan 8.250 nan 0.000 0.444 68 C N -1.188 118.079 119.300 -0.055 0.000 3.170 68 C HA 0.894 5.354 4.460 -0.000 0.000 0.319 68 C C -0.566 174.374 174.990 -0.084 0.000 1.260 68 C CA -0.361 58.622 59.018 -0.057 0.000 1.374 68 C CB 1.784 29.496 27.740 -0.046 0.000 1.739 68 C HN 0.635 nan 8.230 nan 0.000 0.479 69 A N 3.228 126.001 122.820 -0.077 0.000 2.330 69 A HA 0.999 5.319 4.320 -0.000 0.000 0.313 69 A C -0.530 177.010 177.584 -0.074 0.000 1.124 69 A CA -0.425 51.557 52.037 -0.092 0.000 0.774 69 A CB 0.883 19.827 19.000 -0.093 0.000 1.198 69 A HN 0.917 nan 8.150 nan 0.000 0.465 70 R N 0.535 120.991 120.500 -0.072 0.000 2.795 70 R HA 0.577 4.917 4.340 -0.000 0.000 0.268 70 R C -1.333 174.941 176.300 -0.043 0.000 1.041 70 R CA -0.800 55.267 56.100 -0.056 0.000 0.927 70 R CB 1.451 31.718 30.300 -0.055 0.000 1.235 70 R HN 0.624 nan 8.270 nan 0.000 0.463 71 V N 1.542 121.440 119.914 -0.026 0.000 2.481 71 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 71 V C -0.960 175.145 176.094 0.019 0.000 1.042 71 V CA -0.246 62.056 62.300 0.005 0.000 0.928 71 V CB 1.587 33.422 31.823 0.020 0.000 0.986 71 V HN 0.582 nan 8.190 nan 0.000 0.462 72 Q N 3.969 123.818 119.800 0.081 0.000 2.377 72 Q HA 0.601 4.940 4.340 -0.000 0.000 0.271 72 Q C -1.027 175.089 176.000 0.194 0.000 1.077 72 Q CA -0.450 55.435 55.803 0.137 0.000 0.820 72 Q CB 2.200 31.107 28.738 0.282 0.000 1.347 72 Q HN 0.761 nan 8.270 nan 0.000 0.444 73 L N 1.283 122.561 121.223 0.093 0.000 2.399 73 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 73 L C -1.117 175.634 176.870 -0.199 0.000 1.114 73 L CA -0.504 54.355 54.840 0.032 0.000 0.804 73 L CB 1.555 43.637 42.059 0.039 0.000 1.146 73 L HN 0.536 nan 8.230 nan 0.000 0.451 74 V N 4.528 124.282 119.914 -0.268 0.000 2.555 74 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 74 V C -0.329 175.578 176.094 -0.310 0.000 1.038 74 V CA -0.643 61.256 62.300 -0.668 0.000 0.887 74 V CB 1.692 33.343 31.823 -0.287 0.000 0.991 74 V HN 0.910 nan 8.190 nan 0.000 0.434 75 K N 4.166 124.374 120.400 -0.321 0.000 2.210 75 K HA 0.636 4.956 4.320 -0.000 0.000 0.236 75 K C -0.689 175.842 176.600 -0.114 0.000 1.016 75 K CA -0.728 55.457 56.287 -0.171 0.000 0.913 75 K CB 0.782 33.181 32.500 -0.168 0.000 1.141 75 K HN 0.858 nan 8.250 nan 0.000 0.462 76 N N -1.213 117.443 118.700 -0.073 0.000 5.219 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.370 76 N C -0.659 174.837 175.510 -0.022 0.000 1.619 76 N CA 0.868 53.894 53.050 -0.040 0.000 2.632 76 N CB -0.662 37.809 38.487 -0.026 0.000 0.520 76 N HN 0.846 nan 8.380 nan 0.000 0.698 77 G N -0.205 108.589 108.800 -0.009 0.000 2.537 77 G HA2 0.556 4.516 3.960 -0.000 0.000 0.273 77 G HA3 0.556 4.516 3.960 -0.000 0.000 0.273 77 G C -0.062 174.846 174.900 0.013 0.000 1.189 77 G CA 0.808 45.908 45.100 0.000 0.000 0.881 77 G HN 1.270 nan 8.290 nan 0.000 0.535 78 K N -1.033 119.379 120.400 0.020 0.000 1.095 78 K HA -0.169 4.151 4.320 -0.000 0.000 0.721 78 K C -0.432 176.198 176.600 0.050 0.000 2.325 78 K CA 1.285 57.591 56.287 0.032 0.000 1.605 78 K CB -0.436 32.081 32.500 0.029 0.000 2.579 78 K HN 1.280 nan 8.250 nan 0.000 0.382 79 K N -0.152 120.285 120.400 0.062 0.000 2.818 79 K HA 0.704 5.023 4.320 -0.000 0.000 0.287 79 K C -1.772 174.877 176.600 0.081 0.000 1.061 79 K CA -0.375 55.965 56.287 0.088 0.000 0.858 79 K CB 0.713 33.292 32.500 0.131 0.000 1.456 79 K HN 0.876 nan 8.250 nan 0.000 0.364 80 I N -0.173 120.451 120.570 0.090 0.000 2.918 80 I HA 0.809 4.979 4.170 -0.000 0.000 0.301 80 I C -1.893 174.273 176.117 0.082 0.000 1.312 80 I CA 0.116 61.460 61.300 0.074 0.000 1.007 80 I CB 2.205 40.244 38.000 0.064 0.000 1.281 80 I HN 1.122 nan 8.210 nan 0.000 0.440 81 A N 4.039 126.894 122.820 0.058 0.000 2.590 81 A HA 0.938 5.258 4.320 -0.000 0.000 0.296 81 A C -1.361 176.234 177.584 0.020 0.000 1.050 81 A CA 0.175 52.237 52.037 0.042 0.000 0.697 81 A CB 0.829 19.832 19.000 0.005 0.000 1.277 81 A HN 1.422 nan 8.150 nan 0.000 0.411 82 A N 0.705 123.535 122.820 0.017 0.000 2.970 82 A HA 0.748 5.067 4.320 -0.000 0.000 0.197 82 A C 1.151 178.754 177.584 0.031 0.000 1.411 82 A CA 0.489 52.548 52.037 0.038 0.000 1.518 82 A CB -1.030 18.017 19.000 0.078 0.000 1.658 82 A HN 1.811 nan 8.150 nan 0.000 0.539 83 F N 1.001 120.923 119.950 -0.047 0.000 2.000 83 F HA -0.227 4.300 4.527 -0.000 0.000 0.296 83 F C 2.074 177.850 175.800 -0.040 0.000 1.159 83 F CA 3.659 61.634 58.000 -0.042 0.000 1.183 83 F CB -0.349 38.620 39.000 -0.052 0.000 0.959 83 F HN 0.146 nan 8.300 nan 0.000 0.490 84 V N -2.441 117.558 119.914 0.142 0.000 2.492 84 V HA 0.181 4.301 4.120 -0.000 0.000 0.241 84 V C -1.306 174.774 176.094 -0.023 0.000 1.041 84 V CA 0.180 62.472 62.300 -0.014 0.000 1.057 84 V CB -2.491 29.421 31.823 0.148 0.000 0.711 84 V HN 0.247 nan 8.190 nan 0.000 0.468 85 P HA 0.175 nan 4.420 nan 0.000 0.329 85 P C -0.940 176.331 177.300 -0.047 0.000 1.319 85 P CA -0.307 62.686 63.100 -0.179 0.000 0.742 85 P CB 0.259 31.675 31.700 -0.472 0.000 1.564 86 N N -0.113 118.569 118.700 -0.030 0.000 2.437 86 N HA 0.258 4.998 4.740 -0.000 0.000 0.259 86 N C -1.063 174.588 175.510 0.235 0.000 0.983 86 N CA -0.262 52.894 53.050 0.177 0.000 0.937 86 N CB 0.198 38.829 38.487 0.239 0.000 1.122 86 N HN 0.197 nan 8.380 nan 0.000 0.499 87 D N 0.939 121.408 120.400 0.116 0.000 2.308 87 D HA 0.307 4.947 4.640 -0.000 0.000 0.242 87 D C 0.151 176.531 176.300 0.133 0.000 1.059 87 D CA -0.412 53.644 54.000 0.094 0.000 0.830 87 D CB 1.666 42.362 40.800 -0.173 0.000 1.161 87 D HN 0.458 nan 8.370 nan 0.000 0.494 88 G N 0.623 109.552 108.800 0.216 0.000 2.356 88 G HA2 0.426 4.386 3.960 -0.000 0.000 0.298 88 G HA3 0.426 4.386 3.960 -0.000 0.000 0.298 88 G C -0.507 174.524 174.900 0.219 0.000 1.145 88 G CA -0.379 44.862 45.100 0.235 0.000 0.850 88 G HN 0.554 nan 8.290 nan 0.000 0.487 89 C N 4.614 123.995 119.300 0.136 0.000 2.345 89 C HA 0.497 4.956 4.460 -0.000 0.000 0.323 89 C C 1.667 176.571 174.990 -0.143 0.000 1.276 89 C CA -0.785 58.272 59.018 0.065 0.000 1.543 89 C CB -0.176 27.611 27.740 0.078 0.000 2.211 89 C HN 0.772 nan 8.230 nan 0.000 0.493 90 L N 3.694 124.786 121.223 -0.218 0.000 2.109 90 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 90 L C 1.479 178.218 176.870 -0.219 0.000 1.086 90 L CA 0.978 55.583 54.840 -0.392 0.000 0.760 90 L CB -0.346 41.586 42.059 -0.212 0.000 0.910 90 L HN 0.934 nan 8.230 nan 0.000 0.437 91 N N 0.706 119.341 118.700 -0.108 0.000 2.726 91 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 91 N C -0.437 174.999 175.510 -0.123 0.000 1.059 91 N CA 0.400 53.360 53.050 -0.150 0.000 0.701 91 N CB -1.032 37.380 38.487 -0.125 0.000 0.899 91 N HN 0.312 nan 8.380 nan 0.000 0.548 92 F N -0.121 119.767 119.950 -0.104 0.000 2.380 92 F HA 0.718 5.244 4.527 -0.000 0.000 0.321 92 F C 0.605 176.371 175.800 -0.057 0.000 1.103 92 F CA -1.268 56.683 58.000 -0.081 0.000 1.067 92 F CB 0.730 39.680 39.000 -0.083 0.000 1.265 92 F HN 0.088 nan 8.300 nan 0.000 0.517 93 I N 1.608 122.218 120.570 0.066 0.000 2.441 93 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 93 I C 0.469 176.662 176.117 0.127 0.000 0.994 93 I CA -0.404 60.880 61.300 -0.026 0.000 1.144 93 I CB 1.818 39.817 38.000 -0.002 0.000 1.314 93 I HN 0.845 nan 8.210 nan 0.000 0.445 94 E N 3.636 123.861 120.200 0.042 0.000 2.230 94 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 94 E C 0.660 177.289 176.600 0.047 0.000 0.987 94 E CA 0.728 57.182 56.400 0.091 0.000 0.841 94 E CB 0.254 29.984 29.700 0.049 0.000 0.783 94 E HN 0.765 nan 8.360 nan 0.000 0.481 95 E N -0.144 120.066 120.200 0.016 0.000 4.155 95 E HA -0.175 4.174 4.350 -0.000 0.000 0.367 95 E C -0.895 175.704 176.600 -0.002 0.000 0.631 95 E CA 0.611 57.015 56.400 0.007 0.000 1.351 95 E CB -0.364 29.344 29.700 0.013 0.000 1.759 95 E HN 0.215 nan 8.360 nan 0.000 0.401 96 N N -0.112 118.585 118.700 -0.005 0.000 6.430 96 N HA 0.028 4.768 4.740 -0.000 0.000 0.156 96 N C -1.977 173.528 175.510 -0.008 0.000 1.432 96 N CA 0.362 53.403 53.050 -0.015 0.000 1.716 96 N CB 0.175 38.651 38.487 -0.019 0.000 1.354 96 N HN 0.197 nan 8.380 nan 0.000 0.780 97 D N 0.335 120.725 120.400 -0.018 0.000 2.803 97 D HA 0.106 4.745 4.640 -0.000 0.000 0.218 97 D C -1.027 175.261 176.300 -0.020 0.000 1.245 97 D CA -0.401 53.591 54.000 -0.012 0.000 0.821 97 D CB 1.498 42.293 40.800 -0.007 0.000 1.626 97 D HN 0.304 nan 8.370 nan 0.000 0.487 98 E N 3.047 123.240 120.200 -0.012 0.000 2.480 98 E HA 0.091 4.441 4.350 -0.000 0.000 0.258 98 E C 0.599 177.190 176.600 -0.016 0.000 0.984 98 E CA 0.236 56.629 56.400 -0.012 0.000 0.930 98 E CB 0.491 30.189 29.700 -0.004 0.000 0.936 98 E HN 0.492 nan 8.360 nan 0.000 0.466 99 V N 2.194 122.095 119.914 -0.023 0.000 1.963 99 V HA -0.319 3.801 4.120 -0.000 0.000 0.089 99 V C 0.544 176.616 176.094 -0.038 0.000 0.495 99 V CA 1.672 63.956 62.300 -0.027 0.000 1.412 99 V CB -1.724 30.090 31.823 -0.016 0.000 1.645 99 V HN 0.629 nan 8.190 nan 0.000 0.889 100 L N 0.198 121.392 121.223 -0.048 0.000 2.360 100 L HA 0.534 4.873 4.340 -0.000 0.000 0.265 100 L C 0.637 177.431 176.870 -0.127 0.000 1.066 100 L CA 0.547 55.343 54.840 -0.072 0.000 0.929 100 L CB 0.763 42.789 42.059 -0.055 0.000 1.306 100 L HN 0.258 nan 8.230 nan 0.000 0.434 101 I N 2.340 122.829 120.570 -0.135 0.000 3.226 101 I HA 0.304 4.474 4.170 -0.000 0.000 0.277 101 I C 0.709 176.664 176.117 -0.270 0.000 1.243 101 I CA 0.602 61.804 61.300 -0.163 0.000 1.459 101 I CB 0.287 38.222 38.000 -0.109 0.000 1.093 101 I HN 0.702 nan 8.210 nan 0.000 0.453 102 A N -0.815 121.825 122.820 -0.299 0.000 2.583 102 A HA 0.777 5.097 4.320 -0.000 0.000 0.289 102 A C -0.642 176.716 177.584 -0.378 0.000 1.151 102 A CA -0.107 51.695 52.037 -0.392 0.000 0.695 102 A CB 0.978 19.866 19.000 -0.186 0.000 1.290 102 A HN 0.158 nan 8.150 nan 0.000 0.419 103 G N -0.817 107.807 108.800 -0.293 0.000 2.612 103 G HA2 0.677 4.637 3.960 -0.000 0.000 0.298 103 G HA3 0.677 4.637 3.960 -0.000 0.000 0.298 103 G C -1.006 173.984 174.900 0.150 0.000 1.336 103 G CA -0.537 44.592 45.100 0.049 0.000 0.953 103 G HN 1.448 nan 8.290 nan 0.000 0.482 104 F N 1.043 121.045 119.950 0.087 0.000 2.361 104 F HA 0.731 5.257 4.527 -0.001 0.000 0.364 104 F C 0.544 176.386 175.800 0.070 0.000 1.120 104 F CA -1.516 56.518 58.000 0.057 0.000 1.102 104 F CB 1.015 40.041 39.000 0.043 0.000 1.183 104 F HN 0.583 nan 8.300 nan 0.000 0.476 105 G N 3.366 112.212 108.800 0.077 0.000 2.599 105 G HA2 0.275 4.234 3.960 -0.000 0.000 0.264 105 G HA3 0.275 4.234 3.960 -0.000 0.000 0.264 105 G C -0.781 174.194 174.900 0.124 0.000 1.200 105 G CA -1.201 43.906 45.100 0.012 0.000 0.896 105 G HN 0.940 nan 8.290 nan 0.000 0.536 106 R N 0.035 120.588 120.500 0.088 0.000 2.491 106 R HA 0.396 4.735 4.340 -0.000 0.000 0.283 106 R C -0.478 175.925 176.300 0.172 0.000 1.072 106 R CA 0.164 56.343 56.100 0.132 0.000 1.048 106 R CB 0.247 30.596 30.300 0.081 0.000 0.983 106 R HN 0.516 nan 8.270 nan 0.000 0.450 107 K N 3.227 123.737 120.400 0.183 0.000 2.372 107 K HA 0.149 4.469 4.320 -0.000 0.000 0.354 107 K C -0.133 176.551 176.600 0.141 0.000 1.394 107 K CA 0.407 56.807 56.287 0.188 0.000 1.138 107 K CB 0.191 32.849 32.500 0.264 0.000 1.399 107 K HN 0.809 nan 8.250 nan 0.000 0.480 108 G N 3.494 112.327 108.800 0.054 0.000 2.846 108 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.317 108 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.317 108 G C 0.723 175.553 174.900 -0.117 0.000 1.210 108 G CA 0.453 45.504 45.100 -0.082 0.000 0.972 108 G HN 0.722 nan 8.290 nan 0.000 0.567 109 H N 1.872 120.996 119.070 0.090 0.000 2.495 109 H HA 0.356 4.911 4.556 -0.000 0.000 0.287 109 H C 2.010 177.398 175.328 0.100 0.000 1.033 109 H CA 1.150 57.248 56.048 0.082 0.000 1.307 109 H CB -0.466 29.339 29.762 0.072 0.000 1.401 109 H HN 0.776 nan 8.280 nan 0.000 0.555 110 A N 2.215 125.172 122.820 0.229 0.000 2.396 110 A HA 0.294 4.614 4.320 -0.000 0.000 0.279 110 A C 0.715 178.415 177.584 0.192 0.000 1.165 110 A CA 0.018 52.213 52.037 0.264 0.000 0.824 110 A CB 0.296 19.530 19.000 0.391 0.000 1.100 110 A HN 0.110 nan 8.150 nan 0.000 0.516 111 V N 2.882 122.899 119.914 0.172 0.000 3.489 111 V HA 0.702 4.821 4.120 -0.000 0.000 0.297 111 V C 1.021 177.170 176.094 0.091 0.000 1.071 111 V CA 0.699 63.069 62.300 0.116 0.000 1.074 111 V CB 1.657 33.543 31.823 0.105 0.000 1.188 111 V HN 1.177 nan 8.190 nan 0.000 0.458 112 G N 0.426 109.263 108.800 0.062 0.000 2.658 112 G HA2 0.453 4.413 3.960 -0.000 0.000 0.292 112 G HA3 0.453 4.413 3.960 -0.000 0.000 0.292 112 G C -1.223 173.698 174.900 0.035 0.000 1.320 112 G CA -0.593 44.532 45.100 0.042 0.000 0.933 112 G HN 0.746 nan 8.290 nan 0.000 0.476 113 D N -0.952 119.462 120.400 0.022 0.000 2.474 113 D HA 0.242 4.881 4.640 -0.000 0.000 0.232 113 D C 1.396 177.707 176.300 0.018 0.000 1.177 113 D CA 0.769 54.779 54.000 0.017 0.000 0.876 113 D CB 0.375 41.178 40.800 0.006 0.000 1.208 113 D HN 0.718 nan 8.370 nan 0.000 0.464 114 I N 0.931 121.511 120.570 0.016 0.000 2.919 114 I HA 0.350 4.520 4.170 -0.000 0.000 0.303 114 I C -1.009 175.115 176.117 0.012 0.000 1.221 114 I CA -0.308 61.001 61.300 0.015 0.000 1.444 114 I CB -1.322 nan 38.000 nan 0.000 1.331 114 I HN 0.628 nan 8.210 nan 0.000 0.572 115 P HA 0.449 nan 4.420 nan 0.000 0.249 115 P C 0.452 177.756 177.300 0.008 0.000 1.140 115 P CA 1.167 64.273 63.100 0.011 0.000 0.803 115 P CB -0.633 nan 31.700 nan 0.000 0.745 116 G N 0.293 109.097 108.800 0.007 0.000 2.866 116 G HA2 0.956 4.916 3.960 -0.000 0.000 0.289 116 G HA3 0.956 4.916 3.960 -0.000 0.000 0.289 116 G C -0.464 174.438 174.900 0.003 0.000 1.396 116 G CA 0.302 45.405 45.100 0.004 0.000 0.848 116 G HN 0.868 nan 8.290 nan 0.000 0.515 117 V N -3.174 116.741 119.914 0.001 0.000 4.247 117 V HA 1.032 5.152 4.120 -0.000 0.000 0.311 117 V C 1.249 177.342 176.094 -0.001 0.000 1.570 117 V CA 1.477 63.777 62.300 0.000 0.000 0.886 117 V CB 0.283 nan 31.823 nan 0.000 1.146 117 V HN 2.568 nan 8.190 nan 0.000 0.470 118 R N -2.851 117.647 120.500 -0.002 0.000 3.975 118 R HA 0.184 4.523 4.340 -0.000 0.000 0.156 118 R C 2.547 178.844 176.300 -0.004 0.000 0.435 118 R CA 3.393 59.490 56.100 -0.004 0.000 0.811 118 R CB -2.357 nan 30.300 nan 0.000 0.940 118 R HN 2.585 nan 8.270 nan 0.000 0.582 119 F N -0.240 119.707 119.950 -0.005 0.000 2.144 119 F HA 0.552 5.079 4.527 -0.000 0.000 0.257 119 F C 2.848 178.646 175.800 -0.002 0.000 1.256 119 F CA 3.595 61.592 58.000 -0.005 0.000 1.092 119 F CB -1.368 nan 39.000 nan 0.000 1.475 119 F HN 2.467 nan 8.300 nan 0.000 0.599 120 K N -2.543 117.856 120.400 -0.001 0.000 3.121 120 K HA 0.359 4.679 4.320 -0.000 0.000 0.187 120 K C 0.775 177.377 176.600 0.004 0.000 1.145 120 K CA 1.133 57.421 56.287 0.002 0.000 0.829 120 K CB -2.355 nan 32.500 nan 0.000 2.117 120 K HN 2.395 nan 8.250 nan 0.000 0.679 121 V N -0.101 119.814 119.914 0.003 0.000 3.380 121 V HA 0.810 4.930 4.120 -0.000 0.000 0.307 121 V C 1.122 177.215 176.094 -0.000 0.000 1.434 121 V CA 0.908 63.212 62.300 0.006 0.000 1.075 121 V CB 0.413 nan 31.823 nan 0.000 0.954 121 V HN 1.311 nan 8.190 nan 0.000 0.444 122 V N -1.450 118.457 119.914 -0.011 0.000 3.211 122 V HA 0.825 4.945 4.120 -0.000 0.000 0.319 122 V C 1.143 177.228 176.094 -0.015 0.000 1.096 122 V CA -0.555 61.732 62.300 -0.022 0.000 1.029 122 V CB 0.711 nan 31.823 nan 0.000 1.137 122 V HN 1.378 nan 8.190 nan 0.000 0.453 123 K N -0.459 119.930 120.400 -0.019 0.000 4.926 123 K HA 0.414 4.734 4.320 -0.000 0.000 0.412 123 K C -0.373 176.225 176.600 -0.002 0.000 0.867 123 K CA 1.854 58.135 56.287 -0.012 0.000 0.998 123 K CB -2.630 nan 32.500 nan 0.000 1.967 123 K HN 2.684 nan 8.250 nan 0.000 0.314 124 V N -1.826 118.092 119.914 0.006 0.000 3.114 124 V HA 0.989 5.109 4.120 -0.000 0.000 0.308 124 V C 0.631 176.735 176.094 0.016 0.000 1.168 124 V CA 0.612 62.918 62.300 0.011 0.000 1.015 124 V CB 1.692 nan 31.823 nan 0.000 1.050 124 V HN 1.853 nan 8.190 nan 0.000 0.433 125 S N 0.299 116.008 115.700 0.015 0.000 4.340 125 S HA 0.964 5.433 4.470 -0.000 0.000 0.177 125 S C 0.730 175.339 174.600 0.016 0.000 1.243 125 S CA 0.742 58.952 58.200 0.017 0.000 1.127 125 S CB 0.471 nan 63.200 nan 0.000 2.035 125 S HN 2.508 nan 8.310 nan 0.000 0.741 126 G N -1.094 107.714 108.800 0.013 0.000 2.753 126 G HA2 0.722 4.682 3.960 -0.000 0.000 0.303 126 G HA3 0.722 4.682 3.960 -0.000 0.000 0.303 126 G C -0.890 174.015 174.900 0.008 0.000 1.242 126 G CA 0.349 45.456 45.100 0.011 0.000 0.810 126 G HN 1.553 nan 8.290 nan 0.000 0.515 127 V N -0.672 119.246 119.914 0.007 0.000 2.439 127 V HA 0.580 4.700 4.120 -0.000 0.000 0.271 127 V C 1.414 177.511 176.094 0.005 0.000 1.040 127 V CA 1.608 63.911 62.300 0.005 0.000 1.002 127 V CB -0.201 nan 31.823 nan 0.000 1.000 127 V HN 2.794 nan 8.190 nan 0.000 0.477 128 S N 1.871 117.574 115.700 0.004 0.000 4.155 128 S HA -0.045 4.425 4.470 -0.000 0.000 0.576 128 S C 1.879 176.482 174.600 0.005 0.000 1.870 128 S CA 3.365 61.567 58.200 0.004 0.000 4.248 128 S CB -1.668 nan 63.200 nan 0.000 0.215 128 S HN 2.466 nan 8.310 nan 0.000 0.460 129 L N 0.432 121.659 121.223 0.005 0.000 1.932 129 L HA 0.800 5.140 4.340 -0.000 0.000 0.213 129 L C 2.420 179.295 176.870 0.009 0.000 1.108 129 L CA 3.491 58.334 54.840 0.007 0.000 0.778 129 L CB -1.801 nan 42.059 nan 0.000 0.891 129 L HN 2.549 nan 8.230 nan 0.000 0.436 130 L N -4.438 116.791 121.223 0.010 0.000 2.279 130 L HA 0.990 5.329 4.340 -0.000 0.000 0.262 130 L C 0.893 177.769 176.870 0.011 0.000 1.019 130 L CA 0.069 54.916 54.840 0.012 0.000 0.823 130 L CB 0.577 nan 42.059 nan 0.000 1.358 130 L HN 2.231 nan 8.230 nan 0.000 0.432 131 A N -1.267 121.561 122.820 0.012 0.000 2.435 131 A HA 0.461 4.780 4.320 -0.000 0.000 0.212 131 A C 1.699 179.290 177.584 0.012 0.000 2.733 131 A CA 1.460 53.504 52.037 0.011 0.000 1.528 131 A CB -1.485 nan 19.000 nan 0.000 0.652 131 A HN 2.506 nan 8.150 nan 0.000 0.495 132 L N -0.939 120.292 121.223 0.013 0.000 2.109 132 L HA 0.407 4.747 4.340 -0.000 0.000 0.207 132 L C 3.018 179.900 176.870 0.020 0.000 1.086 132 L CA 2.981 57.829 54.840 0.014 0.000 0.760 132 L CB -2.465 nan 42.059 nan 0.000 0.910 132 L HN 1.448 nan 8.230 nan 0.000 0.437 133 F N 0.354 120.319 119.950 0.024 0.000 2.186 133 F HA 0.047 4.573 4.527 -0.000 0.000 0.299 133 F C 2.931 178.750 175.800 0.031 0.000 1.090 133 F CA 3.296 61.315 58.000 0.032 0.000 1.307 133 F CB -1.415 nan 39.000 nan 0.000 1.019 133 F HN 0.564 nan 8.300 nan 0.000 0.489 134 K N 0.445 120.859 120.400 0.025 0.000 2.057 134 K HA -0.053 4.266 4.320 -0.000 0.000 0.207 134 K C 2.063 178.677 176.600 0.024 0.000 1.049 134 K CA 2.290 58.590 56.287 0.023 0.000 0.931 134 K CB -1.871 nan 32.500 nan 0.000 0.714 134 K HN 0.860 nan 8.250 nan 0.000 0.440 135 E N 0.557 120.769 120.200 0.020 0.000 2.107 135 E HA -0.056 4.293 4.350 -0.000 0.000 0.191 135 E C 2.464 179.079 176.600 0.025 0.000 0.982 135 E CA 2.028 58.439 56.400 0.018 0.000 0.809 135 E CB -1.191 nan 29.700 nan 0.000 0.756 135 E HN 0.790 nan 8.360 nan 0.000 0.459 136 K N 0.434 120.852 120.400 0.029 0.000 2.063 136 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 136 K C 2.713 179.354 176.600 0.068 0.000 1.048 136 K CA 2.658 58.969 56.287 0.040 0.000 0.928 136 K CB -1.548 nan 32.500 nan 0.000 0.713 136 K HN 0.730 nan 8.250 nan 0.000 0.442 137 K N 0.308 120.747 120.400 0.063 0.000 2.097 137 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 137 K C 2.500 179.138 176.600 0.064 0.000 1.049 137 K CA 2.049 58.378 56.287 0.071 0.000 0.933 137 K CB -1.488 nan 32.500 nan 0.000 0.717 137 K HN 0.832 nan 8.250 nan 0.000 0.442 138 E N 0.651 120.879 120.200 0.047 0.000 2.110 138 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 138 E C 2.497 179.122 176.600 0.041 0.000 0.988 138 E CA 2.359 58.781 56.400 0.035 0.000 0.804 138 E CB -1.313 nan 29.700 nan 0.000 0.745 138 E HN 0.818 nan 8.360 nan 0.000 0.458 139 K N -0.145 120.289 120.400 0.057 0.000 2.001 139 K HA 0.031 4.350 4.320 -0.000 0.000 0.214 139 K C 1.421 178.071 176.600 0.083 0.000 1.050 139 K CA 2.110 58.438 56.287 0.068 0.000 0.934 139 K CB -2.286 nan 32.500 nan 0.000 0.718 139 K HN 0.547 nan 8.250 nan 0.000 0.443 140 P HA -0.157 nan 4.420 nan 0.000 0.216 140 P C 2.052 179.340 177.300 -0.019 0.000 1.150 140 P CA 2.978 66.112 63.100 0.056 0.000 0.837 140 P CB -0.586 nan 31.700 nan 0.000 0.786 141 R N -1.074 119.425 120.500 -0.001 0.000 2.073 141 R HA 0.329 4.668 4.340 -0.000 0.000 0.234 141 R C 1.766 178.040 176.300 -0.043 0.000 1.134 141 R CA 2.406 58.490 56.100 -0.026 0.000 0.952 141 R CB -1.408 nan 30.300 nan 0.000 0.850 141 R HN 0.752 nan 8.270 nan 0.000 0.433 142 S N 0.000 115.686 115.700 -0.023 0.000 2.498 142 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 142 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 142 S CB 0.000 nan 63.200 nan 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517