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 2aps_1_A DATA FIRST_RESID 13 DATA SEQUENCE EKLVVQVQQL DPVKGNKDVG TVEITESAYG LVFTPHLHGL AQGLHGFHIH DATA SEQUENCE QNPScEPKEK DGKLVAGLGA GGHWDPKETK QHGYPWSDNA HLGDLPALFV DATA SEQUENCE EHDGSATNPV LAPRLKKLDE VKGHSLMIHE GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.591 176.600 -0.015 0.000 1.382 13 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 13 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 14 K N 0.201 120.590 120.400 -0.020 0.000 2.614 14 K HA 0.484 4.804 4.320 0.000 0.000 0.293 14 K C -2.168 174.413 176.600 -0.031 0.000 1.045 14 K CA -0.786 55.485 56.287 -0.027 0.000 0.880 14 K CB 1.540 34.031 32.500 -0.015 0.000 1.552 14 K HN -0.051 nan 8.250 nan 0.000 0.404 15 L N 2.424 123.624 121.223 -0.037 0.000 2.614 15 L HA 0.388 4.728 4.340 0.000 0.000 0.264 15 L C -1.511 175.346 176.870 -0.020 0.000 0.940 15 L CA -0.584 54.236 54.840 -0.034 0.000 0.903 15 L CB 1.942 43.967 42.059 -0.057 0.000 1.306 15 L HN 0.410 nan 8.230 nan 0.000 0.410 16 V N 4.786 124.697 119.914 -0.005 0.000 2.334 16 V HA 0.403 4.524 4.120 0.000 0.000 0.281 16 V C 0.180 176.283 176.094 0.015 0.000 1.016 16 V CA -0.721 61.586 62.300 0.011 0.000 0.832 16 V CB 1.923 33.754 31.823 0.014 0.000 0.999 16 V HN 0.426 nan 8.190 nan 0.000 0.439 17 V N 4.729 124.662 119.914 0.033 0.000 2.406 17 V HA 0.236 4.356 4.120 0.000 0.000 0.272 17 V C 0.368 176.483 176.094 0.035 0.000 1.043 17 V CA -0.479 61.845 62.300 0.039 0.000 0.915 17 V CB 1.502 33.369 31.823 0.073 0.000 0.988 17 V HN 0.947 nan 8.190 nan 0.000 0.466 18 Q N 5.139 124.950 119.800 0.017 0.000 2.359 18 Q HA 0.220 4.560 4.340 0.000 0.000 0.249 18 Q C -0.737 175.267 176.000 0.007 0.000 1.181 18 Q CA 0.281 56.088 55.803 0.006 0.000 0.897 18 Q CB 0.555 29.291 28.738 -0.003 0.000 1.424 18 Q HN 0.580 nan 8.270 nan 0.000 0.478 19 V N 5.356 125.276 119.914 0.009 0.000 2.465 19 V HA 0.324 4.444 4.120 0.000 0.000 0.279 19 V C -0.022 176.062 176.094 -0.017 0.000 1.045 19 V CA -0.319 61.985 62.300 0.006 0.000 0.938 19 V CB 1.360 33.196 31.823 0.022 0.000 0.986 19 V HN 0.764 nan 8.190 nan 0.000 0.467 20 Q N 3.049 122.834 119.800 -0.024 0.000 2.372 20 Q HA 0.438 4.778 4.340 0.000 0.000 0.273 20 Q C -0.871 175.102 176.000 -0.045 0.000 1.078 20 Q CA -0.705 55.078 55.803 -0.034 0.000 0.806 20 Q CB 2.879 31.598 28.738 -0.031 0.000 1.332 20 Q HN 0.749 nan 8.270 nan 0.000 0.435 21 Q N 2.278 122.048 119.800 -0.050 0.000 2.332 21 Q HA 0.255 4.595 4.340 0.000 0.000 0.263 21 Q C -1.037 174.930 176.000 -0.055 0.000 0.979 21 Q CA -0.144 55.623 55.803 -0.060 0.000 0.885 21 Q CB 0.634 29.337 28.738 -0.059 0.000 1.218 21 Q HN 0.546 nan 8.270 nan 0.000 0.405 22 L N 3.297 124.483 121.223 -0.062 0.000 2.371 22 L HA 0.341 4.681 4.340 0.000 0.000 0.272 22 L C -0.454 176.389 176.870 -0.045 0.000 1.124 22 L CA -0.019 54.787 54.840 -0.056 0.000 0.816 22 L CB 0.788 42.806 42.059 -0.070 0.000 1.129 22 L HN 0.763 nan 8.230 nan 0.000 0.448 23 D N 2.265 122.642 120.400 -0.038 0.000 2.251 23 D HA 0.189 4.829 4.640 0.000 0.000 0.210 23 D C -2.230 174.054 176.300 -0.026 0.000 1.304 23 D CA -0.744 53.238 54.000 -0.030 0.000 0.912 23 D CB 1.606 42.389 40.800 -0.027 0.000 1.553 23 D HN 0.037 nan 8.370 nan 0.000 0.526 24 P HA -0.091 nan 4.420 nan 0.000 0.215 24 P C 1.688 178.978 177.300 -0.017 0.000 1.157 24 P CA 1.217 64.304 63.100 -0.021 0.000 0.859 24 P CB 0.152 31.841 31.700 -0.019 0.000 0.786 25 V N -1.253 118.652 119.914 -0.015 0.000 2.237 25 V HA -0.255 3.865 4.120 0.000 0.000 0.245 25 V C 1.928 178.014 176.094 -0.013 0.000 1.046 25 V CA 1.925 64.217 62.300 -0.013 0.000 1.007 25 V CB -1.519 30.297 31.823 -0.011 0.000 0.638 25 V HN 0.037 nan 8.190 nan 0.000 0.445 26 K N 1.052 121.444 120.400 -0.014 0.000 2.078 26 K HA 0.518 4.838 4.320 0.000 0.000 0.203 26 K C 0.970 177.561 176.600 -0.015 0.000 1.043 26 K CA 0.920 57.199 56.287 -0.014 0.000 0.960 26 K CB -0.027 32.464 32.500 -0.014 0.000 0.761 26 K HN 0.764 nan 8.250 nan 0.000 0.448 27 G N 0.719 109.508 108.800 -0.018 0.000 2.352 27 G HA2 0.010 3.970 3.960 0.000 0.000 0.305 27 G HA3 0.010 3.970 3.960 0.000 0.000 0.305 27 G C -1.887 172.999 174.900 -0.023 0.000 1.537 27 G CA -1.073 44.015 45.100 -0.020 0.000 0.959 27 G HN -0.004 nan 8.290 nan 0.000 0.668 28 N N 0.244 118.929 118.700 -0.024 0.000 2.530 28 N HA 0.575 5.315 4.740 0.000 0.000 0.273 28 N C 0.047 175.542 175.510 -0.026 0.000 1.173 28 N CA -0.127 52.906 53.050 -0.028 0.000 0.967 28 N CB 1.248 39.718 38.487 -0.029 0.000 1.109 28 N HN 0.772 nan 8.380 nan 0.000 0.453 29 K N -0.442 119.941 120.400 -0.029 0.000 2.422 29 K HA 0.459 4.779 4.320 0.000 0.000 0.251 29 K C -1.440 175.143 176.600 -0.029 0.000 0.933 29 K CA -0.925 55.346 56.287 -0.027 0.000 0.798 29 K CB 1.564 34.048 32.500 -0.026 0.000 1.238 29 K HN 0.180 nan 8.250 nan 0.000 0.428 30 D N 2.824 123.208 120.400 -0.027 0.000 2.358 30 D HA 0.005 4.645 4.640 0.000 0.000 0.258 30 D C 0.968 177.248 176.300 -0.033 0.000 1.223 30 D CA -0.128 53.855 54.000 -0.029 0.000 0.886 30 D CB 1.508 42.292 40.800 -0.026 0.000 1.120 30 D HN 0.516 nan 8.370 nan 0.000 0.482 31 V N 0.416 120.307 119.914 -0.039 0.000 3.590 31 V HA 0.461 4.581 4.120 0.000 0.000 0.265 31 V C 0.993 177.050 176.094 -0.063 0.000 1.239 31 V CA 0.699 62.972 62.300 -0.045 0.000 1.117 31 V CB -0.014 31.776 31.823 -0.056 0.000 0.818 31 V HN 0.746 nan 8.190 nan 0.000 0.451 32 G N 0.496 109.256 108.800 -0.067 0.000 2.291 32 G HA2 0.387 4.347 3.960 0.000 0.000 0.249 32 G HA3 0.387 4.347 3.960 0.000 0.000 0.249 32 G C -0.382 174.486 174.900 -0.053 0.000 1.340 32 G CA 0.343 45.381 45.100 -0.103 0.000 1.017 32 G HN 1.060 nan 8.290 nan 0.000 0.470 33 T N -3.215 111.319 114.554 -0.034 0.000 2.812 33 T HA 0.778 5.128 4.350 0.000 0.000 0.294 33 T C -1.388 173.348 174.700 0.061 0.000 1.159 33 T CA -0.466 61.647 62.100 0.021 0.000 1.008 33 T CB 1.984 70.870 68.868 0.029 0.000 1.289 33 T HN 1.528 nan 8.240 nan 0.000 0.514 34 V N 1.076 121.046 119.914 0.092 0.000 2.612 34 V HA 0.438 4.558 4.120 0.000 0.000 0.301 34 V C -0.786 175.371 176.094 0.105 0.000 1.059 34 V CA -0.767 61.619 62.300 0.144 0.000 0.886 34 V CB 1.735 33.717 31.823 0.264 0.000 1.007 34 V HN 0.963 nan 8.190 nan 0.000 0.426 35 E N 4.973 125.221 120.200 0.079 0.000 2.191 35 E HA 0.594 4.944 4.350 0.000 0.000 0.278 35 E C -1.065 175.510 176.600 -0.042 0.000 0.972 35 E CA -0.575 55.838 56.400 0.022 0.000 0.804 35 E CB 2.551 32.265 29.700 0.025 0.000 1.110 35 E HN 0.531 nan 8.360 nan 0.000 0.394 36 I N 2.936 123.430 120.570 -0.126 0.000 2.354 36 I HA 0.190 4.360 4.170 0.000 0.000 0.286 36 I C 0.194 176.200 176.117 -0.185 0.000 1.007 36 I CA -0.432 60.689 61.300 -0.298 0.000 1.167 36 I CB 1.225 38.964 38.000 -0.436 0.000 1.320 36 I HN 0.495 nan 8.210 nan 0.000 0.458 37 T N 1.439 115.905 114.554 -0.147 0.000 2.927 37 T HA 0.561 4.911 4.350 0.000 0.000 0.286 37 T C -0.395 174.271 174.700 -0.056 0.000 1.040 37 T CA -1.021 61.036 62.100 -0.072 0.000 1.010 37 T CB 1.860 70.712 68.868 -0.026 0.000 1.177 37 T HN 0.420 nan 8.240 nan 0.000 0.546 38 E N 0.825 121.012 120.200 -0.023 0.000 2.166 38 E HA 0.553 4.903 4.350 0.000 0.000 0.275 38 E C -0.358 176.251 176.600 0.016 0.000 0.941 38 E CA -0.814 55.585 56.400 -0.002 0.000 0.784 38 E CB 1.670 31.367 29.700 -0.005 0.000 1.115 38 E HN 0.776 nan 8.360 nan 0.000 0.399 39 S N 0.801 116.525 115.700 0.039 0.000 2.715 39 S HA 0.577 5.047 4.470 0.000 0.000 0.307 39 S C 0.742 175.345 174.600 0.005 0.000 1.119 39 S CA -0.438 57.795 58.200 0.055 0.000 0.937 39 S CB 1.598 64.873 63.200 0.125 0.000 1.150 39 S HN 0.508 nan 8.310 nan 0.000 0.521 40 A N -0.403 122.382 122.820 -0.059 0.000 2.216 40 A HA 0.170 4.490 4.320 0.000 0.000 0.214 40 A C 0.558 177.802 177.584 -0.566 0.000 1.160 40 A CA 0.759 52.611 52.037 -0.308 0.000 0.725 40 A CB -0.922 17.829 19.000 -0.415 0.000 0.784 40 A HN 0.819 nan 8.150 nan 0.000 0.472 41 Y N -1.380 118.946 120.300 0.043 0.000 2.588 41 Y HA 0.461 5.011 4.550 0.000 0.000 0.247 41 Y C 1.108 177.052 175.900 0.073 0.000 1.157 41 Y CA 0.082 58.213 58.100 0.052 0.000 1.215 41 Y CB 0.591 39.080 38.460 0.049 0.000 1.245 41 Y HN 0.415 nan 8.280 nan 0.000 0.534 42 G N -0.076 108.813 108.800 0.148 0.000 2.353 42 G HA2 0.010 3.970 3.960 0.000 0.000 0.424 42 G HA3 0.010 3.970 3.960 0.000 0.000 0.424 42 G C -1.499 173.485 174.900 0.140 0.000 1.320 42 G CA -1.324 43.866 45.100 0.149 0.000 0.995 42 G HN -0.007 nan 8.290 nan 0.000 0.580 43 L N 0.192 121.505 121.223 0.150 0.000 2.410 43 L HA 0.435 4.775 4.340 0.000 0.000 0.273 43 L C 0.497 177.448 176.870 0.135 0.000 1.152 43 L CA -0.611 54.275 54.840 0.076 0.000 0.855 43 L CB 1.003 43.076 42.059 0.023 0.000 1.129 43 L HN 0.357 nan 8.230 nan 0.000 0.463 44 V N 3.991 123.918 119.914 0.021 0.000 2.394 44 V HA 0.297 4.417 4.120 0.000 0.000 0.282 44 V C -0.335 175.765 176.094 0.010 0.000 1.031 44 V CA -0.359 62.018 62.300 0.128 0.000 0.881 44 V CB 1.349 33.235 31.823 0.106 0.000 0.982 44 V HN 0.341 nan 8.190 nan 0.000 0.451 45 F N 2.407 122.461 119.950 0.174 0.000 2.308 45 F HA 0.438 4.965 4.527 0.000 0.000 0.370 45 F C 0.789 176.700 175.800 0.185 0.000 1.100 45 F CA -0.442 57.690 58.000 0.219 0.000 1.108 45 F CB 1.272 40.499 39.000 0.378 0.000 1.293 45 F HN 0.339 nan 8.300 nan 0.000 0.478 46 T N 5.778 120.466 114.554 0.224 0.000 2.770 46 T HA 0.371 4.721 4.350 0.000 0.000 0.297 46 T C -2.602 172.176 174.700 0.131 0.000 0.997 46 T CA -1.380 60.810 62.100 0.150 0.000 0.949 46 T CB 1.273 70.195 68.868 0.090 0.000 0.941 46 T HN 0.214 nan 8.240 nan 0.000 0.457 47 P HA 0.311 nan 4.420 nan 0.000 0.287 47 P C -1.076 176.261 177.300 0.061 0.000 1.279 47 P CA -0.649 62.491 63.100 0.067 0.000 0.867 47 P CB 1.435 33.129 31.700 -0.010 0.000 1.127 48 H N 1.426 120.443 119.070 -0.089 0.000 2.439 48 H HA 0.408 4.964 4.556 0.000 0.000 0.228 48 H C -0.887 174.282 175.328 -0.265 0.000 1.423 48 H CA -0.430 55.512 56.048 -0.176 0.000 1.386 48 H CB -0.109 29.604 29.762 -0.081 0.000 1.641 48 H HN 0.205 nan 8.280 nan 0.000 0.508 49 L N 2.699 123.798 121.223 -0.206 0.000 2.343 49 L HA 0.418 4.758 4.340 0.000 0.000 0.275 49 L C -0.144 176.486 176.870 -0.400 0.000 1.056 49 L CA -0.785 53.906 54.840 -0.248 0.000 0.804 49 L CB 1.377 43.341 42.059 -0.158 0.000 1.203 49 L HN 0.520 nan 8.230 nan 0.000 0.440 50 H N 0.824 119.846 119.070 -0.080 0.000 2.806 50 H HA 0.324 4.880 4.556 0.000 0.000 0.367 50 H C 0.250 175.537 175.328 -0.068 0.000 1.136 50 H CA -0.303 55.708 56.048 -0.061 0.000 1.178 50 H CB 2.264 31.982 29.762 -0.073 0.000 1.718 50 H HN 0.748 nan 8.280 nan 0.000 0.540 51 G N 2.379 111.225 108.800 0.076 0.000 2.291 51 G HA2 -0.200 3.760 3.960 0.000 0.000 0.271 51 G HA3 -0.200 3.760 3.960 0.000 0.000 0.271 51 G C -0.550 174.330 174.900 -0.034 0.000 1.099 51 G CA 0.168 45.275 45.100 0.011 0.000 0.919 51 G HN 0.372 nan 8.290 nan 0.000 0.496 52 L N -0.690 120.498 121.223 -0.059 0.000 2.283 52 L HA 0.872 5.212 4.340 0.000 0.000 0.259 52 L C 0.951 177.770 176.870 -0.085 0.000 1.027 52 L CA -0.993 53.786 54.840 -0.102 0.000 0.828 52 L CB 1.874 43.834 42.059 -0.165 0.000 1.380 52 L HN 0.386 nan 8.230 nan 0.000 0.425 53 A N 1.124 123.895 122.820 -0.083 0.000 2.477 53 A HA 0.289 4.609 4.320 0.000 0.000 0.246 53 A C -0.101 177.524 177.584 0.069 0.000 1.078 53 A CA -0.282 51.749 52.037 -0.010 0.000 0.770 53 A CB 0.076 19.097 19.000 0.035 0.000 1.011 53 A HN 0.673 nan 8.150 nan 0.000 0.494 54 Q N 1.703 121.502 119.800 -0.002 0.000 2.392 54 Q HA 0.518 4.859 4.340 0.000 0.000 0.262 54 Q C 0.333 176.352 176.000 0.031 0.000 1.003 54 Q CA 0.005 55.790 55.803 -0.030 0.000 0.888 54 Q CB 0.629 29.281 28.738 -0.143 0.000 1.260 54 Q HN 1.878 nan 8.270 nan 0.000 0.435 55 G N 0.327 109.128 108.800 0.001 0.000 2.343 55 G HA2 0.062 4.022 3.960 0.000 0.000 0.465 55 G HA3 0.062 4.022 3.960 0.000 0.000 0.465 55 G C -1.972 172.849 174.900 -0.131 0.000 1.282 55 G CA -0.695 44.380 45.100 -0.042 0.000 0.996 55 G HN 0.633 nan 8.290 nan 0.000 0.521 56 L N 1.589 122.705 121.223 -0.177 0.000 2.292 56 L HA 0.733 5.073 4.340 0.000 0.000 0.284 56 L C 0.012 176.646 176.870 -0.393 0.000 1.065 56 L CA -0.526 54.246 54.840 -0.114 0.000 0.806 56 L CB 0.690 42.748 42.059 -0.001 0.000 1.175 56 L HN 0.666 nan 8.230 nan 0.000 0.431 57 H N 3.068 122.157 119.070 0.033 0.000 2.690 57 H HA 0.412 4.968 4.556 0.000 0.000 0.368 57 H C -0.117 175.219 175.328 0.013 0.000 1.150 57 H CA -0.574 55.487 56.048 0.022 0.000 1.174 57 H CB 1.723 31.488 29.762 0.006 0.000 1.684 57 H HN 0.794 nan 8.280 nan 0.000 0.538 58 G N 1.350 110.229 108.800 0.131 0.000 2.340 58 G HA2 0.167 4.128 3.960 0.000 0.000 0.245 58 G HA3 0.167 4.128 3.960 0.000 0.000 0.245 58 G C -0.988 173.854 174.900 -0.096 0.000 1.294 58 G CA 0.133 45.194 45.100 -0.066 0.000 0.896 58 G HN 0.326 nan 8.290 nan 0.000 0.522 59 F N 3.224 122.813 119.950 -0.603 0.000 2.496 59 F HA 0.532 5.059 4.527 0.000 0.000 0.341 59 F C -0.362 175.100 175.800 -0.564 0.000 1.134 59 F CA -1.292 56.464 58.000 -0.407 0.000 0.968 59 F CB 1.135 40.024 39.000 -0.184 0.000 1.205 59 F HN 0.642 nan 8.300 nan 0.000 0.436 60 H N 4.466 123.481 119.070 -0.092 0.000 3.008 60 H HA 0.601 5.157 4.556 0.000 0.000 0.354 60 H C -0.964 174.272 175.328 -0.153 0.000 1.252 60 H CA -1.055 54.854 56.048 -0.232 0.000 1.117 60 H CB 1.960 31.484 29.762 -0.398 0.000 1.857 60 H HN 0.379 nan 8.280 nan 0.000 0.547 61 I N 2.182 122.759 120.570 0.011 0.000 2.385 61 I HA 0.209 4.379 4.170 0.000 0.000 0.294 61 I C 0.090 176.313 176.117 0.176 0.000 0.988 61 I CA -0.323 61.038 61.300 0.103 0.000 1.265 61 I CB 0.716 38.804 38.000 0.146 0.000 1.388 61 I HN 0.488 nan 8.210 nan 0.000 0.480 62 H N 4.235 123.351 119.070 0.076 0.000 2.615 62 H HA 0.259 4.815 4.556 0.000 0.000 0.346 62 H C 0.139 175.555 175.328 0.147 0.000 1.200 62 H CA -0.917 55.207 56.048 0.127 0.000 1.264 62 H CB 1.866 31.691 29.762 0.105 0.000 1.699 62 H HN 0.559 nan 8.280 nan 0.000 0.567 63 Q N 0.789 120.758 119.800 0.282 0.000 1.921 63 Q HA -0.083 4.257 4.340 0.000 0.000 0.208 63 Q C -0.007 176.137 176.000 0.240 0.000 0.994 63 Q CA 1.227 57.206 55.803 0.293 0.000 0.857 63 Q CB -0.321 28.547 28.738 0.216 0.000 0.925 63 Q HN 0.571 nan 8.270 nan 0.000 0.421 64 N N 2.613 121.394 118.700 0.135 0.000 2.497 64 N HA 0.093 4.833 4.740 0.000 0.000 0.271 64 N C -2.276 173.235 175.510 0.002 0.000 1.142 64 N CA -1.012 52.063 53.050 0.041 0.000 0.965 64 N CB 0.511 39.019 38.487 0.035 0.000 1.077 64 N HN 0.130 nan 8.380 nan 0.000 0.462 65 P HA 0.022 nan 4.420 nan 0.000 0.231 65 P C -0.573 176.698 177.300 -0.049 0.000 1.756 65 P CA 0.280 63.333 63.100 -0.080 0.000 0.990 65 P CB -0.033 31.583 31.700 -0.139 0.000 1.973 66 S N 0.164 115.847 115.700 -0.029 0.000 2.537 66 S HA 0.365 4.835 4.470 0.000 0.000 0.270 66 S C 0.086 174.667 174.600 -0.033 0.000 1.142 66 S CA -0.447 57.736 58.200 -0.029 0.000 0.870 66 S CB 0.843 64.029 63.200 -0.023 0.000 1.112 66 S HN 0.219 nan 8.310 nan 0.000 0.466 67 c N 2.688 121.265 118.600 -0.039 0.000 3.125 67 c HA 0.442 5.012 4.570 0.000 0.000 0.284 67 c C 0.309 174.370 174.090 -0.049 0.000 1.386 67 c CA -0.457 55.840 56.329 -0.053 0.000 1.763 67 c CB -1.032 41.447 42.510 -0.053 0.000 2.377 67 c HN 0.701 nan 8.230 nan 0.000 0.620 68 E N 3.154 123.332 120.200 -0.036 0.000 2.331 68 E HA 0.242 4.592 4.350 0.000 0.000 0.272 68 E C -1.981 174.601 176.600 -0.030 0.000 1.036 68 E CA -1.553 54.828 56.400 -0.031 0.000 0.864 68 E CB 0.674 30.360 29.700 -0.024 0.000 1.035 68 E HN 0.283 nan 8.360 nan 0.000 0.408 69 P HA 0.120 nan 4.420 nan 0.000 0.282 69 P C -0.581 176.710 177.300 -0.015 0.000 1.286 69 P CA -0.270 62.815 63.100 -0.024 0.000 0.777 69 P CB 0.654 32.340 31.700 -0.023 0.000 1.184 70 K N -1.105 119.288 120.400 -0.011 0.000 2.619 70 K HA 0.494 4.814 4.320 0.000 0.000 0.251 70 K C -0.684 175.913 176.600 -0.005 0.000 0.987 70 K CA -0.211 56.073 56.287 -0.006 0.000 0.844 70 K CB 0.677 33.176 32.500 -0.001 0.000 1.237 70 K HN 0.475 nan 8.250 nan 0.000 0.447 71 E N 2.863 123.060 120.200 -0.005 0.000 2.349 71 E HA 0.535 4.885 4.350 0.000 0.000 0.265 71 E C -0.662 175.937 176.600 -0.002 0.000 1.064 71 E CA -0.365 56.033 56.400 -0.004 0.000 0.886 71 E CB 0.829 30.527 29.700 -0.004 0.000 1.036 71 E HN 0.340 nan 8.360 nan 0.000 0.413 72 K N 1.502 121.901 120.400 -0.001 0.000 2.588 72 K HA 0.279 4.599 4.320 0.000 0.000 0.250 72 K C -1.300 175.300 176.600 -0.000 0.000 0.972 72 K CA -0.266 56.021 56.287 -0.000 0.000 0.821 72 K CB 1.574 34.074 32.500 0.001 0.000 1.249 72 K HN 0.734 nan 8.250 nan 0.000 0.442 73 D N 2.299 122.699 120.400 -0.000 0.000 2.870 73 D HA -0.210 4.430 4.640 0.000 0.000 0.228 73 D C 0.821 177.120 176.300 -0.001 0.000 1.147 73 D CA 1.757 55.757 54.000 -0.000 0.000 0.757 73 D CB -1.314 39.486 40.800 0.000 0.000 1.091 73 D HN 1.003 nan 8.370 nan 0.000 0.429 74 G N -0.710 108.089 108.800 -0.002 0.000 2.640 74 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 74 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 74 G C 0.689 175.588 174.900 -0.003 0.000 1.222 74 G CA 1.255 46.354 45.100 -0.002 0.000 0.729 74 G HN 1.289 nan 8.290 nan 0.000 0.516 75 K N 0.395 120.794 120.400 -0.002 0.000 2.361 75 K HA 0.784 5.104 4.320 0.000 0.000 0.283 75 K C 0.613 177.211 176.600 -0.003 0.000 1.078 75 K CA 0.953 57.238 56.287 -0.002 0.000 1.041 75 K CB -0.801 31.699 32.500 -0.001 0.000 0.932 75 K HN 2.133 nan 8.250 nan 0.000 0.462 76 L N 2.384 123.604 121.223 -0.005 0.000 2.360 76 L HA 0.647 4.987 4.340 0.000 0.000 0.276 76 L C 0.518 177.384 176.870 -0.008 0.000 1.121 76 L CA -0.512 54.324 54.840 -0.007 0.000 0.845 76 L CB 0.803 42.857 42.059 -0.009 0.000 1.143 76 L HN 0.905 nan 8.230 nan 0.000 0.452 77 V N 4.325 124.234 119.914 -0.008 0.000 2.384 77 V HA 0.809 4.930 4.120 0.000 0.000 0.287 77 V C 0.901 176.985 176.094 -0.017 0.000 1.020 77 V CA -0.360 61.935 62.300 -0.008 0.000 0.850 77 V CB 1.088 32.911 31.823 -0.001 0.000 0.987 77 V HN 1.862 nan 8.190 nan 0.000 0.436 78 A N 4.955 127.759 122.820 -0.026 0.000 2.507 78 A HA 0.497 4.817 4.320 0.000 0.000 0.235 78 A C 1.676 179.226 177.584 -0.058 0.000 1.070 78 A CA 0.655 52.666 52.037 -0.042 0.000 0.768 78 A CB -0.315 18.655 19.000 -0.050 0.000 1.011 78 A HN 2.558 nan 8.150 nan 0.000 0.502 79 G N 0.037 108.794 108.800 -0.070 0.000 2.238 79 G HA2 -0.282 3.678 3.960 0.000 0.000 0.270 79 G HA3 -0.282 3.678 3.960 0.000 0.000 0.270 79 G C 0.677 175.534 174.900 -0.072 0.000 0.977 79 G CA 0.879 45.920 45.100 -0.097 0.000 0.639 79 G HN 0.911 nan 8.290 nan 0.000 0.544 80 L N 1.201 122.404 121.223 -0.034 0.000 2.349 80 L HA 0.114 4.454 4.340 0.000 0.000 0.220 80 L C 2.917 179.791 176.870 0.007 0.000 1.130 80 L CA 2.271 57.110 54.840 -0.002 0.000 0.791 80 L CB -0.672 41.390 42.059 0.006 0.000 0.918 80 L HN 0.364 nan 8.230 nan 0.000 0.444 81 G N -1.195 107.600 108.800 -0.008 0.000 2.432 81 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 81 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 81 G C 1.725 176.633 174.900 0.014 0.000 1.135 81 G CA 0.705 45.805 45.100 -0.001 0.000 0.767 81 G HN 0.499 nan 8.290 nan 0.000 0.550 82 A N -0.129 122.696 122.820 0.008 0.000 2.019 82 A HA 0.418 4.738 4.320 0.000 0.000 0.219 82 A C 1.954 179.625 177.584 0.146 0.000 1.164 82 A CA 1.721 53.788 52.037 0.049 0.000 0.644 82 A CB -0.701 18.272 19.000 -0.045 0.000 0.805 82 A HN 1.813 nan 8.150 nan 0.000 0.449 83 G N -2.296 106.587 108.800 0.138 0.000 2.499 83 G HA2 0.216 4.176 3.960 0.000 0.000 0.232 83 G HA3 0.216 4.176 3.960 0.000 0.000 0.232 83 G C 0.576 175.631 174.900 0.258 0.000 1.251 83 G CA -0.145 45.047 45.100 0.153 0.000 0.917 83 G HN 1.476 nan 8.290 nan 0.000 0.580 84 G N -1.613 107.273 108.800 0.143 0.000 2.525 84 G HA2 0.594 4.554 3.960 0.000 0.000 0.287 84 G HA3 0.594 4.554 3.960 0.000 0.000 0.287 84 G C 0.021 174.865 174.900 -0.093 0.000 1.350 84 G CA 0.004 45.124 45.100 0.033 0.000 1.039 84 G HN 0.874 nan 8.290 nan 0.000 0.513 85 H N -1.419 117.331 119.070 -0.533 0.000 2.790 85 H HA 0.029 4.585 4.556 0.000 0.000 0.358 85 H C -0.502 174.642 175.328 -0.308 0.000 1.103 85 H CA -0.596 55.059 56.048 -0.654 0.000 1.426 85 H CB 1.085 30.429 29.762 -0.697 0.000 1.424 85 H HN 0.462 nan 8.280 nan 0.000 0.599 86 W N 3.997 125.160 121.300 -0.228 0.000 2.381 86 W HA 0.025 4.685 4.660 0.000 0.000 0.321 86 W C -0.430 175.994 176.519 -0.158 0.000 1.407 86 W CA -0.552 56.681 57.345 -0.186 0.000 1.274 86 W CB -0.008 29.298 29.460 -0.258 0.000 1.310 86 W HN 0.536 nan 8.180 nan 0.000 0.551 87 D N 8.287 128.518 120.400 -0.282 0.000 2.772 87 D HA 0.211 4.851 4.640 0.000 0.000 0.326 87 D C -1.328 174.804 176.300 -0.280 0.000 1.207 87 D CA -1.427 52.389 54.000 -0.306 0.000 0.777 87 D CB 0.800 41.517 40.800 -0.138 0.000 1.169 87 D HN 0.173 nan 8.370 nan 0.000 0.506 88 P HA -0.106 nan 4.420 nan 0.000 0.225 88 P C 0.576 177.791 177.300 -0.142 0.000 1.148 88 P CA 0.617 63.593 63.100 -0.206 0.000 0.779 88 P CB 0.368 31.953 31.700 -0.191 0.000 0.780 89 K N 0.169 120.458 120.400 -0.186 0.000 2.387 89 K HA 0.083 4.403 4.320 0.000 0.000 0.198 89 K C 0.024 176.582 176.600 -0.071 0.000 1.022 89 K CA -0.175 56.045 56.287 -0.112 0.000 1.128 89 K CB -0.014 32.411 32.500 -0.126 0.000 0.853 89 K HN 0.119 nan 8.250 nan 0.000 0.523 90 E N 0.922 121.085 120.200 -0.061 0.000 2.183 90 E HA -0.221 4.130 4.350 0.000 0.000 0.196 90 E C 0.710 177.300 176.600 -0.017 0.000 1.364 90 E CA 0.676 57.061 56.400 -0.025 0.000 0.700 90 E CB -1.350 28.340 29.700 -0.016 0.000 1.106 90 E HN 0.512 nan 8.360 nan 0.000 0.347 91 T N -2.311 112.235 114.554 -0.014 0.000 2.985 91 T HA -0.061 4.289 4.350 0.000 0.000 0.266 91 T C 1.009 175.695 174.700 -0.023 0.000 1.076 91 T CA 0.698 62.776 62.100 -0.037 0.000 1.135 91 T CB -0.000 68.816 68.868 -0.086 0.000 0.890 91 T HN 0.422 nan 8.240 nan 0.000 0.480 92 K N 0.958 121.381 120.400 0.038 0.000 3.274 92 K HA -0.198 4.122 4.320 0.000 0.000 0.300 92 K C -0.097 176.515 176.600 0.020 0.000 1.230 92 K CA 1.225 57.546 56.287 0.057 0.000 0.884 92 K CB -1.667 30.842 32.500 0.015 0.000 1.242 92 K HN 0.907 nan 8.250 nan 0.000 0.467 93 Q N -0.781 118.938 119.800 -0.134 0.000 2.379 93 Q HA 0.463 4.803 4.340 0.000 0.000 0.278 93 Q C -1.005 174.514 176.000 -0.800 0.000 1.068 93 Q CA -1.232 54.396 55.803 -0.291 0.000 0.816 93 Q CB 1.538 30.169 28.738 -0.179 0.000 1.387 93 Q HN 0.231 nan 8.270 nan 0.000 0.413 94 H N 0.373 119.050 119.070 -0.655 0.000 2.525 94 H HA 0.767 5.324 4.556 0.000 0.000 0.339 94 H C -0.309 174.787 175.328 -0.387 0.000 1.109 94 H CA 1.147 56.843 56.048 -0.587 0.000 1.352 94 H CB 1.448 31.060 29.762 -0.250 0.000 1.461 94 H HN 0.916 nan 8.280 nan 0.000 0.533 95 G N 2.388 110.672 108.800 -0.860 0.000 2.664 95 G HA2 0.156 4.116 3.960 0.000 0.000 0.303 95 G HA3 0.156 4.116 3.960 0.000 0.000 0.303 95 G C -1.576 172.882 174.900 -0.736 0.000 1.243 95 G CA -0.845 43.859 45.100 -0.661 0.000 0.826 95 G HN 0.485 nan 8.290 nan 0.000 0.498 96 Y N 0.651 120.613 120.300 -0.563 0.000 2.397 96 Y HA 0.323 4.873 4.550 0.000 0.000 0.335 96 Y C -1.232 174.078 175.900 -0.983 0.000 1.213 96 Y CA -1.247 56.204 58.100 -1.082 0.000 1.391 96 Y CB 1.141 38.802 38.460 -1.332 0.000 1.293 96 Y HN 0.194 nan 8.280 nan 0.000 0.557 97 P HA -0.120 nan 4.420 nan 0.000 0.226 97 P C -0.091 177.088 177.300 -0.201 0.000 1.153 97 P CA 1.295 64.120 63.100 -0.458 0.000 0.777 97 P CB -0.056 31.457 31.700 -0.312 0.000 0.794 98 W N -2.270 119.026 121.300 -0.007 0.000 2.966 98 W HA 0.550 5.210 4.660 -0.000 0.000 0.406 98 W C -0.083 176.427 176.519 -0.015 0.000 1.027 98 W CA -0.666 56.671 57.345 -0.014 0.000 1.930 98 W CB -0.740 28.696 29.460 -0.041 0.000 1.144 98 W HN -0.253 nan 8.180 nan 0.000 0.626 99 S N 0.963 116.637 115.700 -0.043 0.000 2.482 99 S HA 0.204 4.674 4.470 0.000 0.000 0.303 99 S C 0.662 175.239 174.600 -0.038 0.000 1.091 99 S CA -0.427 57.773 58.200 0.001 0.000 1.057 99 S CB 1.175 64.372 63.200 -0.004 0.000 1.031 99 S HN 0.093 nan 8.310 nan 0.000 0.485 100 D N 3.457 123.849 120.400 -0.013 0.000 2.363 100 D HA 0.007 4.647 4.640 0.000 0.000 0.220 100 D C 0.906 177.169 176.300 -0.062 0.000 0.994 100 D CA 0.807 54.786 54.000 -0.035 0.000 0.890 100 D CB -0.079 40.711 40.800 -0.015 0.000 0.906 100 D HN 0.673 nan 8.370 nan 0.000 0.530 101 N N 0.014 118.674 118.700 -0.066 0.000 2.467 101 N HA 0.082 4.822 4.740 0.000 0.000 0.184 101 N C 0.542 175.956 175.510 -0.160 0.000 1.106 101 N CA -0.058 52.939 53.050 -0.088 0.000 0.892 101 N CB 0.486 38.934 38.487 -0.063 0.000 0.969 101 N HN 0.006 nan 8.380 nan 0.000 0.454 102 A N 0.372 123.076 122.820 -0.193 0.000 2.271 102 A HA 0.316 4.636 4.320 0.000 0.000 0.288 102 A C -0.581 176.854 177.584 -0.250 0.000 1.094 102 A CA -0.510 51.343 52.037 -0.307 0.000 0.828 102 A CB 0.099 18.899 19.000 -0.334 0.000 1.091 102 A HN 0.293 nan 8.150 nan 0.000 0.493 103 H N 0.082 119.049 119.070 -0.172 0.000 2.897 103 H HA 0.048 4.605 4.556 0.000 0.000 0.347 103 H C 0.975 176.164 175.328 -0.232 0.000 1.068 103 H CA -0.180 55.763 56.048 -0.174 0.000 1.426 103 H CB 0.487 30.207 29.762 -0.071 0.000 1.410 103 H HN 0.549 nan 8.280 nan 0.000 0.597 104 L N 3.074 124.152 121.223 -0.242 0.000 2.191 104 L HA -0.040 4.300 4.340 0.000 0.000 0.212 104 L C 2.194 178.935 176.870 -0.214 0.000 1.103 104 L CA 1.812 56.435 54.840 -0.362 0.000 0.769 104 L CB -0.496 41.108 42.059 -0.758 0.000 0.908 104 L HN 0.843 nan 8.230 nan 0.000 0.438 105 G N -1.794 106.946 108.800 -0.100 0.000 2.920 105 G HA2 -0.067 3.893 3.960 0.000 0.000 0.208 105 G HA3 -0.067 3.893 3.960 0.000 0.000 0.208 105 G C -0.040 174.872 174.900 0.019 0.000 1.159 105 G CA -0.208 44.960 45.100 0.114 0.000 0.784 105 G HN 0.286 nan 8.290 nan 0.000 0.535 106 D N 1.162 121.565 120.400 0.005 0.000 2.344 106 D HA 0.324 4.965 4.640 0.000 0.000 0.253 106 D C 0.542 176.820 176.300 -0.037 0.000 1.255 106 D CA 0.246 54.265 54.000 0.032 0.000 0.894 106 D CB 1.325 42.066 40.800 -0.098 0.000 1.067 106 D HN 0.125 nan 8.370 nan 0.000 0.492 107 L N 3.134 124.329 121.223 -0.046 0.000 2.365 107 L HA 0.512 4.852 4.340 0.000 0.000 0.267 107 L C -2.146 174.784 176.870 0.100 0.000 1.033 107 L CA -2.267 52.507 54.840 -0.110 0.000 0.802 107 L CB 0.845 42.629 42.059 -0.459 0.000 1.267 107 L HN 0.022 nan 8.230 nan 0.000 0.457 108 P HA 0.085 nan 4.420 nan 0.000 0.272 108 P C -0.800 176.675 177.300 0.292 0.000 1.223 108 P CA -0.268 62.989 63.100 0.262 0.000 0.784 108 P CB 0.605 32.469 31.700 0.274 0.000 0.923 109 A N 2.662 125.642 122.820 0.266 0.000 2.498 109 A HA 0.199 4.519 4.320 0.000 0.000 0.239 109 A C -0.195 177.458 177.584 0.114 0.000 1.068 109 A CA 0.079 52.214 52.037 0.163 0.000 0.766 109 A CB -0.590 18.480 19.000 0.117 0.000 1.003 109 A HN 0.578 nan 8.150 nan 0.000 0.497 110 L N 2.448 123.675 121.223 0.007 0.000 2.292 110 L HA 0.585 4.925 4.340 0.000 0.000 0.284 110 L C -0.560 176.354 176.870 0.074 0.000 1.065 110 L CA -0.241 54.524 54.840 -0.124 0.000 0.806 110 L CB 0.820 42.571 42.059 -0.513 0.000 1.175 110 L HN 0.608 nan 8.230 nan 0.000 0.431 111 F N 5.923 125.843 119.950 -0.049 0.000 2.410 111 F HA 0.610 5.137 4.527 0.000 0.000 0.349 111 F C -0.844 174.964 175.800 0.014 0.000 1.117 111 F CA -0.694 57.305 58.000 -0.002 0.000 1.104 111 F CB 1.119 40.122 39.000 0.005 0.000 1.122 111 F HN 0.147 nan 8.300 nan 0.000 0.483 112 V N 6.296 125.810 119.914 -0.665 0.000 2.378 112 V HA 0.263 4.383 4.120 0.000 0.000 0.288 112 V C 0.157 175.665 176.094 -0.978 0.000 1.016 112 V CA -0.963 60.963 62.300 -0.623 0.000 0.840 112 V CB 1.009 32.721 31.823 -0.185 0.000 0.994 112 V HN 0.668 nan 8.190 nan 0.000 0.431 113 E N 2.161 121.834 120.200 -0.878 0.000 2.447 113 E HA -0.062 4.288 4.350 0.000 0.000 0.259 113 E C 1.184 177.706 176.600 -0.131 0.000 1.196 113 E CA 0.048 56.171 56.400 -0.461 0.000 0.995 113 E CB 0.343 29.964 29.700 -0.132 0.000 0.974 113 E HN 0.670 nan 8.360 nan 0.000 0.465 114 H N 1.635 120.691 119.070 -0.023 0.000 2.518 114 H HA -0.125 4.431 4.556 0.000 0.000 0.292 114 H C 0.457 175.788 175.328 0.005 0.000 1.068 114 H CA 1.565 57.624 56.048 0.018 0.000 1.275 114 H CB 0.372 30.169 29.762 0.057 0.000 1.375 114 H HN 0.438 nan 8.280 nan 0.000 0.563 115 D N -2.076 118.402 120.400 0.131 0.000 2.463 115 D HA 0.115 4.756 4.640 0.000 0.000 0.224 115 D C 1.086 177.413 176.300 0.044 0.000 1.174 115 D CA 0.409 54.469 54.000 0.101 0.000 0.829 115 D CB 0.123 40.987 40.800 0.108 0.000 0.993 115 D HN 0.329 nan 8.370 nan 0.000 0.497 116 G N 1.591 110.381 108.800 -0.017 0.000 2.160 116 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 116 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 116 G C 0.204 175.088 174.900 -0.026 0.000 1.008 116 G CA 0.464 45.541 45.100 -0.038 0.000 0.724 116 G HN 0.660 nan 8.290 nan 0.000 0.514 117 S N -0.921 114.760 115.700 -0.032 0.000 2.451 117 S HA 0.834 5.304 4.470 0.000 0.000 0.301 117 S C -0.032 174.464 174.600 -0.173 0.000 1.116 117 S CA 0.113 58.285 58.200 -0.046 0.000 1.093 117 S CB 2.431 65.706 63.200 0.125 0.000 1.017 117 S HN 1.812 nan 8.310 nan 0.000 0.482 118 A N 2.648 125.349 122.820 -0.197 0.000 2.267 118 A HA 0.662 4.982 4.320 0.000 0.000 0.315 118 A C 0.795 178.312 177.584 -0.111 0.000 1.297 118 A CA -0.547 51.383 52.037 -0.178 0.000 0.865 118 A CB 0.328 19.215 19.000 -0.187 0.000 1.165 118 A HN 1.144 nan 8.150 nan 0.000 0.513 119 T N -1.298 113.225 114.554 -0.051 0.000 3.087 119 T HA 0.169 4.519 4.350 0.000 0.000 0.283 119 T C 0.297 175.017 174.700 0.034 0.000 0.956 119 T CA -0.191 61.898 62.100 -0.018 0.000 0.894 119 T CB -0.377 68.472 68.868 -0.031 0.000 1.160 119 T HN 0.580 nan 8.240 nan 0.000 0.532 120 N N 3.649 122.394 118.700 0.076 0.000 2.408 120 N HA 0.223 4.964 4.740 0.000 0.000 0.257 120 N C -2.652 172.917 175.510 0.098 0.000 1.064 120 N CA -1.257 51.859 53.050 0.110 0.000 0.952 120 N CB 1.490 40.088 38.487 0.186 0.000 1.093 120 N HN 0.187 nan 8.380 nan 0.000 0.490 121 P HA 0.112 nan 4.420 nan 0.000 0.277 121 P C -0.582 176.825 177.300 0.178 0.000 1.240 121 P CA -0.342 62.846 63.100 0.147 0.000 0.798 121 P CB 1.440 33.217 31.700 0.128 0.000 0.979 122 V N -0.024 120.045 119.914 0.259 0.000 3.040 122 V HA 0.671 4.791 4.120 0.000 0.000 0.312 122 V C -0.768 175.531 176.094 0.341 0.000 1.115 122 V CA -1.240 61.224 62.300 0.274 0.000 0.998 122 V CB 1.786 33.779 31.823 0.282 0.000 1.042 122 V HN 0.438 nan 8.190 nan 0.000 0.433 123 L N 2.629 124.027 121.223 0.293 0.000 2.329 123 L HA 0.943 5.284 4.340 0.000 0.000 0.279 123 L C 0.170 177.221 176.870 0.302 0.000 1.014 123 L CA -0.300 54.723 54.840 0.305 0.000 0.814 123 L CB 1.620 43.816 42.059 0.229 0.000 1.257 123 L HN 1.141 nan 8.230 nan 0.000 0.424 124 A N 6.552 129.575 122.820 0.338 0.000 2.508 124 A HA 0.563 4.883 4.320 0.000 0.000 0.336 124 A C -1.949 175.781 177.584 0.243 0.000 1.360 124 A CA -1.166 51.031 52.037 0.267 0.000 0.841 124 A CB 0.045 19.242 19.000 0.327 0.000 1.136 124 A HN 0.692 nan 8.150 nan 0.000 0.489 125 P HA -0.177 nan 4.420 nan 0.000 0.222 125 P C 0.952 178.344 177.300 0.154 0.000 1.147 125 P CA 0.985 64.204 63.100 0.198 0.000 0.790 125 P CB 0.246 32.070 31.700 0.208 0.000 0.780 126 R N -0.975 119.603 120.500 0.130 0.000 2.275 126 R HA 0.194 4.534 4.340 0.000 0.000 0.199 126 R C 0.872 177.226 176.300 0.092 0.000 0.989 126 R CA 0.201 56.352 56.100 0.085 0.000 1.016 126 R CB -0.248 30.074 30.300 0.037 0.000 0.918 126 R HN 0.246 nan 8.270 nan 0.000 0.473 127 L N 1.070 122.378 121.223 0.142 0.000 2.296 127 L HA 0.267 4.607 4.340 0.000 0.000 0.286 127 L C 0.672 177.625 176.870 0.138 0.000 1.023 127 L CA -0.523 54.418 54.840 0.168 0.000 0.812 127 L CB 1.613 43.828 42.059 0.260 0.000 1.223 127 L HN -0.118 nan 8.230 nan 0.000 0.421 128 K N 1.323 121.787 120.400 0.107 0.000 2.306 128 K HA 0.258 4.579 4.320 0.000 0.000 0.200 128 K C 0.114 176.748 176.600 0.056 0.000 1.083 128 K CA 0.509 56.840 56.287 0.072 0.000 0.959 128 K CB 0.466 32.997 32.500 0.052 0.000 0.994 128 K HN 0.312 nan 8.250 nan 0.000 0.492 129 K N 1.279 121.719 120.400 0.066 0.000 2.259 129 K HA 0.347 4.667 4.320 0.000 0.000 0.249 129 K C 1.363 177.991 176.600 0.046 0.000 0.942 129 K CA -0.382 55.932 56.287 0.046 0.000 0.816 129 K CB 1.806 34.333 32.500 0.045 0.000 1.155 129 K HN -0.133 nan 8.250 nan 0.000 0.428 130 L N 0.895 122.126 121.223 0.014 0.000 2.191 130 L HA -0.223 4.117 4.340 0.000 0.000 0.212 130 L C 0.984 177.860 176.870 0.009 0.000 1.103 130 L CA 1.384 56.220 54.840 -0.006 0.000 0.769 130 L CB -0.282 41.761 42.059 -0.027 0.000 0.908 130 L HN 0.614 nan 8.230 nan 0.000 0.438 131 D N 0.009 120.424 120.400 0.025 0.000 2.144 131 D HA -0.185 4.456 4.640 0.000 0.000 0.199 131 D C 2.040 178.371 176.300 0.053 0.000 0.984 131 D CA 1.031 55.048 54.000 0.029 0.000 0.834 131 D CB -0.013 40.808 40.800 0.035 0.000 0.955 131 D HN 0.388 nan 8.370 nan 0.000 0.465 132 E N 0.157 120.418 120.200 0.102 0.000 2.118 132 E HA -0.162 4.188 4.350 0.000 0.000 0.195 132 E C 2.220 178.841 176.600 0.036 0.000 0.992 132 E CA 1.359 57.872 56.400 0.189 0.000 0.804 132 E CB -0.068 29.821 29.700 0.316 0.000 0.741 132 E HN 0.370 nan 8.360 nan 0.000 0.458 133 V N -0.662 119.243 119.914 -0.016 0.000 3.306 133 V HA 0.018 4.138 4.120 0.000 0.000 0.264 133 V C 0.699 176.740 176.094 -0.088 0.000 1.149 133 V CA 0.333 62.535 62.300 -0.164 0.000 1.143 133 V CB -0.493 31.337 31.823 0.011 0.000 0.767 133 V HN -0.022 nan 8.190 nan 0.000 0.476 134 K N 1.555 121.922 120.400 -0.055 0.000 2.382 134 K HA 0.448 4.768 4.320 0.000 0.000 0.275 134 K C 1.126 177.593 176.600 -0.220 0.000 1.009 134 K CA 0.722 56.955 56.287 -0.091 0.000 0.970 134 K CB 0.446 32.906 32.500 -0.067 0.000 0.934 134 K HN 0.616 nan 8.250 nan 0.000 0.479 135 G N 2.084 110.720 108.800 -0.274 0.000 2.149 135 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 135 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 135 G C -0.620 173.809 174.900 -0.786 0.000 1.018 135 G CA 0.090 44.917 45.100 -0.455 0.000 0.728 135 G HN 0.786 nan 8.290 nan 0.000 0.508 136 H N -0.900 118.034 119.070 -0.226 0.000 2.977 136 H HA 0.732 5.288 4.556 0.000 0.000 0.350 136 H C 0.224 175.474 175.328 -0.130 0.000 1.238 136 H CA -0.205 55.700 56.048 -0.239 0.000 1.124 136 H CB 1.495 30.953 29.762 -0.507 0.000 1.866 136 H HN 0.395 nan 8.280 nan 0.000 0.550 137 S N 0.593 116.339 115.700 0.076 0.000 2.722 137 S HA 0.587 5.057 4.470 0.000 0.000 0.292 137 S C -0.991 173.646 174.600 0.061 0.000 1.135 137 S CA -0.831 57.397 58.200 0.046 0.000 1.003 137 S CB 1.557 64.771 63.200 0.023 0.000 1.067 137 S HN 0.372 nan 8.310 nan 0.000 0.546 138 L N 1.603 122.845 121.223 0.032 0.000 2.342 138 L HA 0.683 5.023 4.340 0.000 0.000 0.276 138 L C -0.911 175.967 176.870 0.013 0.000 0.997 138 L CA -0.672 54.181 54.840 0.022 0.000 0.838 138 L CB 1.363 43.465 42.059 0.070 0.000 1.224 138 L HN 0.907 nan 8.230 nan 0.000 0.416 139 M N 5.453 125.061 119.600 0.013 0.000 2.404 139 M HA 0.621 5.101 4.480 0.000 0.000 0.338 139 M C -1.307 175.046 176.300 0.089 0.000 1.150 139 M CA -0.095 55.172 55.300 -0.055 0.000 1.016 139 M CB 1.501 33.941 32.600 -0.266 0.000 1.672 139 M HN 0.439 nan 8.290 nan 0.000 0.448 140 I N 4.776 125.351 120.570 0.008 0.000 2.439 140 I HA 0.310 4.480 4.170 0.000 0.000 0.283 140 I C -0.343 175.757 176.117 -0.028 0.000 1.023 140 I CA -0.667 60.687 61.300 0.089 0.000 1.100 140 I CB 0.968 38.981 38.000 0.021 0.000 1.238 140 I HN 0.637 nan 8.210 nan 0.000 0.445 141 H N 4.174 123.289 119.070 0.076 0.000 2.544 141 H HA 0.139 4.695 4.556 0.000 0.000 0.365 141 H C 0.661 176.064 175.328 0.125 0.000 1.268 141 H CA -0.231 55.875 56.048 0.098 0.000 1.400 141 H CB 1.937 31.793 29.762 0.157 0.000 1.538 141 H HN 0.636 nan 8.280 nan 0.000 0.597 142 E N 1.228 121.583 120.200 0.259 0.000 2.076 142 E HA -0.011 4.339 4.350 0.000 0.000 0.190 142 E C 0.950 177.745 176.600 0.325 0.000 0.979 142 E CA 0.443 56.990 56.400 0.245 0.000 0.807 142 E CB -0.019 29.762 29.700 0.134 0.000 0.761 142 E HN 0.688 nan 8.360 nan 0.000 0.454 143 G N -0.424 108.504 108.800 0.214 0.000 2.537 143 G HA2 0.437 4.398 3.960 0.000 0.000 0.297 143 G HA3 0.437 4.398 3.960 0.000 0.000 0.297 143 G C 0.331 175.269 174.900 0.063 0.000 1.310 143 G CA -0.234 44.927 45.100 0.100 0.000 1.027 143 G HN 0.309 nan 8.290 nan 0.000 0.505 144 G N -1.604 107.187 108.800 -0.015 0.000 2.735 144 G HA2 0.423 4.383 3.960 0.000 0.000 0.192 144 G HA3 0.423 4.383 3.960 0.000 0.000 0.192 144 G C -0.924 173.946 174.900 -0.050 0.000 1.547 144 G CA 0.280 45.356 45.100 -0.039 0.000 1.080 144 G HN 0.631 nan 8.290 nan 0.000 0.569 145 D N -1.083 119.262 120.400 -0.092 0.000 2.484 145 D HA 0.047 4.687 4.640 0.000 0.000 0.206 145 D C -0.051 176.091 176.300 -0.262 0.000 1.322 145 D CA -0.620 53.270 54.000 -0.182 0.000 0.913 145 D CB 0.444 41.097 40.800 -0.245 0.000 1.559 145 D HN 0.256 nan 8.370 nan 0.000 0.565 146 N N 2.456 121.057 118.700 -0.165 0.000 2.270 146 N HA -0.017 4.723 4.740 0.000 0.000 0.198 146 N C -0.189 175.252 175.510 -0.115 0.000 1.117 146 N CA 0.091 53.097 53.050 -0.074 0.000 0.845 146 N CB -0.602 37.881 38.487 -0.007 0.000 0.980 146 N HN 0.603 nan 8.380 nan 0.000 0.486 147 H N -1.200 117.793 119.070 -0.127 0.000 2.713 147 H HA -0.162 4.395 4.556 0.000 0.000 0.311 147 H C -0.617 174.442 175.328 -0.449 0.000 1.175 147 H CA 1.141 56.927 56.048 -0.436 0.000 1.143 147 H CB -1.720 27.429 29.762 -1.021 0.000 1.434 147 H HN 0.450 nan 8.280 nan 0.000 0.418 148 S N -1.287 114.389 115.700 -0.040 0.000 2.596 148 S HA 0.264 4.734 4.470 0.000 0.000 0.270 148 S C -0.084 174.474 174.600 -0.069 0.000 1.155 148 S CA -0.815 57.346 58.200 -0.064 0.000 0.827 148 S CB 1.618 64.804 63.200 -0.024 0.000 1.130 148 S HN 0.249 nan 8.310 nan 0.000 0.467 149 D N 0.992 121.255 120.400 -0.229 0.000 2.340 149 D HA 0.212 4.852 4.640 0.000 0.000 0.217 149 D C -0.415 175.470 176.300 -0.690 0.000 1.081 149 D CA 0.497 54.231 54.000 -0.444 0.000 0.842 149 D CB 0.034 40.522 40.800 -0.521 0.000 0.934 149 D HN 0.450 nan 8.370 nan 0.000 0.511 150 H N -0.465 118.589 119.070 -0.026 0.000 2.806 150 H HA 0.180 4.736 4.556 0.000 0.000 0.367 150 H C -1.668 173.653 175.328 -0.013 0.000 1.136 150 H CA -1.327 54.710 56.048 -0.019 0.000 1.178 150 H CB 2.351 32.106 29.762 -0.011 0.000 1.718 150 H HN -0.204 nan 8.280 nan 0.000 0.540 151 P HA 0.034 nan 4.420 nan 0.000 0.229 151 P C 0.203 177.533 177.300 0.050 0.000 1.160 151 P CA 0.440 63.601 63.100 0.101 0.000 0.777 151 P CB 0.700 32.433 31.700 0.056 0.000 0.814 152 A N 0.645 123.458 122.820 -0.011 0.000 2.337 152 A HA 0.653 4.973 4.320 0.000 0.000 0.329 152 A C -2.771 174.733 177.584 -0.133 0.000 1.146 152 A CA -2.223 49.780 52.037 -0.056 0.000 0.800 152 A CB 0.498 19.468 19.000 -0.050 0.000 1.220 152 A HN -0.106 nan 8.150 nan 0.000 0.472 153 P HA 0.149 nan 4.420 nan 0.000 0.267 153 P C -0.066 177.066 177.300 -0.280 0.000 1.200 153 P CA 0.195 63.166 63.100 -0.216 0.000 0.772 153 P CB 0.238 31.839 31.700 -0.164 0.000 0.855 154 L N 1.652 122.646 121.223 -0.382 0.000 3.678 154 L HA -0.245 4.095 4.340 0.000 0.000 0.425 154 L C 1.409 177.802 176.870 -0.795 0.000 1.240 154 L CA 1.748 56.161 54.840 -0.712 0.000 0.876 154 L CB -3.014 38.608 42.059 -0.728 0.000 1.766 154 L HN 0.915 nan 8.230 nan 0.000 0.917 155 G N -1.600 106.944 108.800 -0.427 0.000 2.189 155 G HA2 -0.030 3.930 3.960 0.000 0.000 0.267 155 G HA3 -0.030 3.930 3.960 0.000 0.000 0.267 155 G C 1.366 176.169 174.900 -0.162 0.000 0.975 155 G CA 0.995 45.972 45.100 -0.205 0.000 0.644 155 G HN 2.119 nan 8.290 nan 0.000 0.537 156 G N -1.176 107.518 108.800 -0.176 0.000 2.160 156 G HA2 0.128 4.088 3.960 0.000 0.000 0.244 156 G HA3 0.128 4.088 3.960 0.000 0.000 0.244 156 G C 1.751 176.606 174.900 -0.076 0.000 1.022 156 G CA 1.056 46.095 45.100 -0.102 0.000 0.741 156 G HN 1.898 nan 8.290 nan 0.000 0.508 157 G N -0.451 108.271 108.800 -0.129 0.000 2.394 157 G HA2 0.442 4.402 3.960 0.000 0.000 0.215 157 G HA3 0.442 4.402 3.960 0.000 0.000 0.215 157 G C 1.880 176.833 174.900 0.088 0.000 1.165 157 G CA 1.836 46.891 45.100 -0.076 0.000 0.784 157 G HN 2.192 nan 8.290 nan 0.000 0.535 158 G N 0.683 109.535 108.800 0.086 0.000 2.514 158 G HA2 -0.206 3.754 3.960 0.000 0.000 0.265 158 G HA3 -0.206 3.754 3.960 0.000 0.000 0.265 158 G C -2.050 172.991 174.900 0.236 0.000 1.150 158 G CA 0.027 45.206 45.100 0.132 0.000 0.959 158 G HN 0.633 nan 8.290 nan 0.000 0.556 159 P HA 0.242 nan 4.420 nan 0.000 0.266 159 P C -0.364 176.981 177.300 0.074 0.000 1.195 159 P CA 0.284 63.441 63.100 0.095 0.000 0.768 159 P CB 0.220 31.953 31.700 0.055 0.000 0.838 160 R N 3.230 123.706 120.500 -0.041 0.000 2.325 160 R HA 0.219 4.559 4.340 0.000 0.000 0.323 160 R C 1.509 177.728 176.300 -0.135 0.000 1.177 160 R CA -0.226 55.750 56.100 -0.206 0.000 1.018 160 R CB 0.095 30.238 30.300 -0.262 0.000 1.070 160 R HN 0.582 nan 8.270 nan 0.000 0.495 161 M N 1.539 121.071 119.600 -0.114 0.000 2.200 161 M HA -0.006 4.474 4.480 0.000 0.000 0.265 161 M C 0.117 176.347 176.300 -0.116 0.000 1.066 161 M CA 1.562 56.801 55.300 -0.100 0.000 1.127 161 M CB 0.444 32.977 32.600 -0.112 0.000 1.379 161 M HN 0.617 nan 8.290 nan 0.000 0.420 162 A N -1.346 121.397 122.820 -0.128 0.000 2.587 162 A HA 0.628 4.948 4.320 0.000 0.000 0.293 162 A C -1.501 176.027 177.584 -0.093 0.000 1.087 162 A CA -0.762 51.215 52.037 -0.100 0.000 0.692 162 A CB 1.482 20.425 19.000 -0.095 0.000 1.291 162 A HN 0.453 nan 8.150 nan 0.000 0.407 163 c N -0.533 118.027 118.600 -0.066 0.000 3.321 163 c HA 0.982 5.552 4.570 0.000 0.000 0.329 163 c C -0.135 173.941 174.090 -0.023 0.000 1.394 163 c CA 0.621 56.915 56.329 -0.058 0.000 1.291 163 c CB 1.392 43.843 42.510 -0.098 0.000 1.606 163 c HN 2.195 nan 8.230 nan 0.000 0.463 164 G N 1.296 110.090 108.800 -0.010 0.000 2.702 164 G HA2 0.562 4.522 3.960 0.000 0.000 0.296 164 G HA3 0.562 4.522 3.960 0.000 0.000 0.296 164 G C -1.945 172.957 174.900 0.002 0.000 1.463 164 G CA -0.264 44.838 45.100 0.004 0.000 0.890 164 G HN 0.948 nan 8.290 nan 0.000 0.534 165 V N 1.971 121.881 119.914 -0.006 0.000 2.439 165 V HA 0.394 4.514 4.120 0.000 0.000 0.282 165 V C 0.368 176.454 176.094 -0.013 0.000 1.039 165 V CA -0.530 61.760 62.300 -0.016 0.000 0.913 165 V CB 1.394 33.199 31.823 -0.030 0.000 0.983 165 V HN 0.586 nan 8.190 nan 0.000 0.460 166 I N 5.731 126.290 120.570 -0.019 0.000 2.308 166 I HA 0.323 4.493 4.170 0.000 0.000 0.293 166 I C 0.423 176.510 176.117 -0.050 0.000 1.078 166 I CA -0.046 61.242 61.300 -0.021 0.000 1.292 166 I CB 0.111 38.103 38.000 -0.013 0.000 1.423 166 I HN 0.622 nan 8.210 nan 0.000 0.493 167 K N 0.000 120.376 120.400 -0.039 0.000 2.780 167 K HA 0.000 4.320 4.320 0.000 0.000 0.191 167 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 167 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543