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 1uxl_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.039 19.000 0.066 0.000 0.831 2 T N 2.499 117.094 114.554 0.068 0.000 2.845 2 T HA 0.571 4.921 4.350 0.000 0.000 0.288 2 T C -0.157 174.602 174.700 0.097 0.000 0.980 2 T CA -0.058 62.082 62.100 0.067 0.000 1.071 2 T CB 0.710 69.610 68.868 0.053 0.000 0.941 2 T HN 0.555 nan 8.240 nan 0.000 0.487 3 K N 1.102 121.554 120.400 0.088 0.000 2.426 3 K HA 0.803 5.123 4.320 0.000 0.000 0.251 3 K C -0.897 175.753 176.600 0.083 0.000 0.941 3 K CA -0.861 55.495 56.287 0.116 0.000 0.808 3 K CB 2.460 35.029 32.500 0.116 0.000 1.265 3 K HN 0.672 nan 8.250 nan 0.000 0.432 4 A N 1.171 124.063 122.820 0.120 0.000 2.569 4 A HA 0.869 5.189 4.320 0.000 0.000 0.290 4 A C -1.662 176.025 177.584 0.173 0.000 1.136 4 A CA -0.734 51.349 52.037 0.076 0.000 0.710 4 A CB 2.038 20.993 19.000 -0.076 0.000 1.303 4 A HN 0.410 nan 8.150 nan 0.000 0.413 5 V N -1.103 118.888 119.914 0.130 0.000 3.178 5 V HA 0.675 4.795 4.120 0.000 0.000 0.302 5 V C -1.613 174.550 176.094 0.115 0.000 1.262 5 V CA -0.220 62.151 62.300 0.120 0.000 1.030 5 V CB 1.843 33.671 31.823 0.009 0.000 1.074 5 V HN 1.790 nan 8.190 nan 0.000 0.438 6 C N 4.820 124.185 119.300 0.108 0.000 2.642 6 C HA 0.766 5.226 4.460 0.000 0.000 0.344 6 C C -0.990 174.017 174.990 0.028 0.000 1.110 6 C CA -0.313 58.756 59.018 0.085 0.000 1.298 6 C CB 0.888 28.738 27.740 0.182 0.000 1.827 6 C HN 0.831 nan 8.230 nan 0.000 0.467 7 V N 7.078 126.997 119.914 0.009 0.000 2.350 7 V HA 0.432 4.552 4.120 0.000 0.000 0.276 7 V C -0.384 175.709 176.094 -0.003 0.000 1.028 7 V CA -0.317 61.980 62.300 -0.005 0.000 0.860 7 V CB 1.135 32.951 31.823 -0.011 0.000 0.990 7 V HN 0.673 nan 8.190 nan 0.000 0.453 8 L N 6.584 127.806 121.223 -0.002 0.000 2.276 8 L HA 0.577 4.917 4.340 0.000 0.000 0.286 8 L C 0.179 177.039 176.870 -0.017 0.000 1.061 8 L CA 0.238 55.075 54.840 -0.005 0.000 0.807 8 L CB 0.754 42.820 42.059 0.011 0.000 1.177 8 L HN 0.563 nan 8.230 nan 0.000 0.429 9 K N 1.146 121.532 120.400 -0.023 0.000 2.512 9 K HA 0.887 5.207 4.320 0.000 0.000 0.263 9 K C -0.329 176.252 176.600 -0.031 0.000 0.966 9 K CA -0.881 55.391 56.287 -0.025 0.000 0.851 9 K CB 2.699 35.187 32.500 -0.021 0.000 1.395 9 K HN 0.709 nan 8.250 nan 0.000 0.440 10 G N -0.238 108.544 108.800 -0.029 0.000 2.815 10 G HA2 0.160 4.120 3.960 0.000 0.000 0.305 10 G HA3 0.160 4.120 3.960 0.000 0.000 0.305 10 G C -0.686 174.201 174.900 -0.022 0.000 1.277 10 G CA -0.408 44.674 45.100 -0.030 0.000 0.795 10 G HN 0.497 nan 8.290 nan 0.000 0.528 11 D N -0.360 120.028 120.400 -0.019 0.000 2.323 11 D HA 0.153 4.793 4.640 0.000 0.000 0.209 11 D C 1.481 177.774 176.300 -0.011 0.000 0.973 11 D CA 1.080 55.072 54.000 -0.013 0.000 0.874 11 D CB 0.510 41.304 40.800 -0.009 0.000 0.930 11 D HN 0.420 nan 8.370 nan 0.000 0.521 12 G N 0.739 109.532 108.800 -0.013 0.000 3.008 12 G HA2 0.315 4.275 3.960 0.000 0.000 0.181 12 G HA3 0.315 4.275 3.960 0.000 0.000 0.181 12 G C -1.681 173.209 174.900 -0.016 0.000 1.309 12 G CA -0.491 44.602 45.100 -0.011 0.000 1.009 12 G HN -0.091 nan 8.290 nan 0.000 0.584 13 P HA 0.140 nan 4.420 nan 0.000 0.245 13 P C 0.184 177.465 177.300 -0.031 0.000 1.206 13 P CA 0.007 63.095 63.100 -0.021 0.000 0.781 13 P CB 0.234 31.923 31.700 -0.017 0.000 0.994 14 V N 2.838 122.729 119.914 -0.039 0.000 2.479 14 V HA 0.111 4.231 4.120 0.000 0.000 0.281 14 V C 0.527 176.594 176.094 -0.044 0.000 1.031 14 V CA 0.354 62.622 62.300 -0.054 0.000 1.038 14 V CB -0.154 31.626 31.823 -0.072 0.000 0.981 14 V HN 0.317 nan 8.190 nan 0.000 0.478 15 Q N 3.952 123.726 119.800 -0.043 0.000 2.435 15 Q HA 0.855 5.195 4.340 0.000 0.000 0.282 15 Q C -0.512 175.468 176.000 -0.034 0.000 1.020 15 Q CA -0.826 54.957 55.803 -0.033 0.000 0.820 15 Q CB 2.709 31.431 28.738 -0.027 0.000 1.436 15 Q HN 0.780 nan 8.270 nan 0.000 0.395 16 G N 0.586 109.370 108.800 -0.027 0.000 2.488 16 G HA2 0.573 4.533 3.960 0.000 0.000 0.301 16 G HA3 0.573 4.533 3.960 0.000 0.000 0.301 16 G C -1.832 173.051 174.900 -0.029 0.000 1.339 16 G CA -0.842 44.240 45.100 -0.031 0.000 0.803 16 G HN 0.563 nan 8.290 nan 0.000 0.482 17 I N 0.696 121.237 120.570 -0.048 0.000 2.499 17 I HA 0.447 4.617 4.170 0.000 0.000 0.288 17 I C -0.982 175.059 176.117 -0.126 0.000 1.048 17 I CA -0.799 60.459 61.300 -0.070 0.000 1.062 17 I CB 2.102 40.057 38.000 -0.074 0.000 1.238 17 I HN 0.165 nan 8.210 nan 0.000 0.426 18 I N 5.031 125.515 120.570 -0.143 0.000 2.436 18 I HA 0.363 4.533 4.170 0.000 0.000 0.289 18 I C -0.562 175.279 176.117 -0.460 0.000 1.010 18 I CA -0.683 60.441 61.300 -0.294 0.000 1.098 18 I CB 1.710 39.613 38.000 -0.162 0.000 1.266 18 I HN 0.577 nan 8.210 nan 0.000 0.434 19 N N 5.550 123.735 118.700 -0.858 0.000 2.466 19 N HA 0.697 5.437 4.740 0.000 0.000 0.294 19 N C -1.313 173.577 175.510 -1.033 0.000 1.129 19 N CA -0.317 52.147 53.050 -0.977 0.000 0.931 19 N CB 1.540 39.006 38.487 -1.700 0.000 1.193 19 N HN 0.242 nan 8.380 nan 0.000 0.500 20 F N -0.009 119.739 119.950 -0.336 0.000 2.556 20 F HA 0.444 4.971 4.527 0.000 0.000 0.314 20 F C -0.034 175.838 175.800 0.119 0.000 1.106 20 F CA -0.713 57.267 58.000 -0.033 0.000 0.911 20 F CB 2.074 41.069 39.000 -0.009 0.000 1.190 20 F HN 0.351 nan 8.300 nan 0.000 0.448 21 E N 2.398 122.867 120.200 0.448 0.000 2.291 21 E HA 0.270 4.620 4.350 0.000 0.000 0.276 21 E C -1.831 174.920 176.600 0.251 0.000 0.896 21 E CA -0.668 55.944 56.400 0.354 0.000 0.774 21 E CB 2.002 31.966 29.700 0.441 0.000 1.227 21 E HN 0.735 nan 8.360 nan 0.000 0.413 22 Q N 4.780 124.685 119.800 0.176 0.000 2.394 22 Q HA 0.243 4.583 4.340 0.000 0.000 0.261 22 Q C 0.179 176.235 176.000 0.093 0.000 1.023 22 Q CA -0.610 55.269 55.803 0.128 0.000 0.720 22 Q CB 1.007 29.812 28.738 0.112 0.000 1.241 22 Q HN 0.426 nan 8.270 nan 0.000 0.483 23 K N 1.683 122.129 120.400 0.077 0.000 2.097 23 K HA -0.093 4.227 4.320 0.000 0.000 0.205 23 K C 0.296 176.922 176.600 0.043 0.000 1.050 23 K CA 1.131 57.450 56.287 0.054 0.000 0.938 23 K CB 0.313 32.837 32.500 0.039 0.000 0.718 23 K HN 0.698 nan 8.250 nan 0.000 0.442 24 E N 0.497 120.722 120.200 0.041 0.000 2.238 24 E HA 0.185 4.535 4.350 0.000 0.000 0.267 24 E C -0.925 175.695 176.600 0.033 0.000 0.887 24 E CA -0.649 55.770 56.400 0.032 0.000 0.769 24 E CB 1.614 31.328 29.700 0.025 0.000 1.187 24 E HN -0.019 nan 8.360 nan 0.000 0.416 25 S N 3.823 119.538 115.700 0.025 0.000 2.549 25 S HA 0.088 4.558 4.470 0.000 0.000 0.286 25 S C 0.221 174.830 174.600 0.016 0.000 1.314 25 S CA 0.308 58.520 58.200 0.021 0.000 1.062 25 S CB 0.187 63.395 63.200 0.014 0.000 0.865 25 S HN 0.840 nan 8.310 nan 0.000 0.498 26 N N 0.177 118.885 118.700 0.015 0.000 2.900 26 N HA -0.122 4.618 4.740 0.000 0.000 0.240 26 N C 0.320 175.841 175.510 0.019 0.000 0.953 26 N CA 1.686 54.739 53.050 0.005 0.000 0.950 26 N CB -1.731 36.748 38.487 -0.013 0.000 1.102 26 N HN 0.987 nan 8.380 nan 0.000 0.593 27 G N -0.445 108.375 108.800 0.032 0.000 2.532 27 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 27 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 27 G C -2.543 172.392 174.900 0.059 0.000 1.349 27 G CA -0.863 44.261 45.100 0.039 0.000 1.038 27 G HN 0.000 nan 8.290 nan 0.000 0.518 28 P HA 0.275 nan 4.420 nan 0.000 0.272 28 P C -0.398 176.966 177.300 0.106 0.000 1.223 28 P CA -0.301 62.847 63.100 0.080 0.000 0.784 28 P CB 1.391 33.130 31.700 0.065 0.000 0.923 29 V N 2.068 122.066 119.914 0.140 0.000 2.495 29 V HA 0.406 4.526 4.120 0.000 0.000 0.298 29 V C -0.566 175.655 176.094 0.212 0.000 1.031 29 V CA -0.821 61.593 62.300 0.191 0.000 0.871 29 V CB 1.132 33.096 31.823 0.234 0.000 0.988 29 V HN 0.323 nan 8.190 nan 0.000 0.432 30 K N 4.841 125.384 120.400 0.238 0.000 2.234 30 K HA 0.648 4.968 4.320 0.000 0.000 0.282 30 K C -1.102 175.726 176.600 0.380 0.000 1.039 30 K CA -0.488 55.956 56.287 0.261 0.000 0.928 30 K CB 1.845 34.452 32.500 0.179 0.000 1.039 30 K HN 0.626 nan 8.250 nan 0.000 0.470 31 V N 4.069 124.152 119.914 0.281 0.000 2.443 31 V HA 0.493 4.613 4.120 0.000 0.000 0.293 31 V C -1.069 175.134 176.094 0.182 0.000 1.021 31 V CA -0.803 61.511 62.300 0.024 0.000 0.848 31 V CB 0.389 32.198 31.823 -0.023 0.000 0.998 31 V HN 0.936 nan 8.190 nan 0.000 0.424 32 W N 3.710 124.890 121.300 -0.201 0.000 3.213 32 W HA 0.934 5.594 4.660 0.000 0.000 0.318 32 W C -0.153 176.293 176.519 -0.122 0.000 1.248 32 W CA -0.065 57.203 57.345 -0.127 0.000 1.187 32 W CB 1.322 30.733 29.460 -0.081 0.000 1.403 32 W HN 0.977 nan 8.180 nan 0.000 0.556 33 G N 0.477 109.246 108.800 -0.052 0.000 2.404 33 G HA2 0.442 4.402 3.960 0.000 0.000 0.253 33 G HA3 0.442 4.402 3.960 0.000 0.000 0.253 33 G C -1.614 173.255 174.900 -0.053 0.000 1.253 33 G CA -0.223 44.797 45.100 -0.133 0.000 0.917 33 G HN 1.105 nan 8.290 nan 0.000 0.480 34 S N -0.952 114.705 115.700 -0.071 0.000 2.540 34 S HA 0.779 5.249 4.470 0.000 0.000 0.275 34 S C -1.245 173.315 174.600 -0.066 0.000 1.123 34 S CA -0.629 57.537 58.200 -0.057 0.000 0.907 34 S CB 1.071 64.253 63.200 -0.031 0.000 1.081 34 S HN 0.735 nan 8.310 nan 0.000 0.476 35 I N 4.268 124.792 120.570 -0.077 0.000 2.533 35 I HA 0.485 4.655 4.170 0.000 0.000 0.290 35 I C -0.372 175.701 176.117 -0.075 0.000 1.056 35 I CA -0.771 60.484 61.300 -0.075 0.000 1.057 35 I CB 2.216 40.159 38.000 -0.095 0.000 1.240 35 I HN 0.631 nan 8.210 nan 0.000 0.423 36 K N 2.973 123.336 120.400 -0.063 0.000 2.306 36 K HA 0.848 5.168 4.320 0.000 0.000 0.236 36 K C 0.551 177.113 176.600 -0.064 0.000 1.013 36 K CA -0.487 55.766 56.287 -0.057 0.000 0.857 36 K CB 1.896 34.373 32.500 -0.038 0.000 1.214 36 K HN 0.732 nan 8.250 nan 0.000 0.449 37 G N 0.132 108.900 108.800 -0.054 0.000 2.143 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 37 G C -0.298 174.560 174.900 -0.069 0.000 0.981 37 G CA 0.226 45.296 45.100 -0.050 0.000 0.665 37 G HN 0.353 nan 8.290 nan 0.000 0.528 38 L N 1.117 122.279 121.223 -0.102 0.000 2.375 38 L HA 0.637 4.977 4.340 0.000 0.000 0.268 38 L C 1.466 178.322 176.870 -0.024 0.000 1.058 38 L CA -0.396 54.346 54.840 -0.164 0.000 0.803 38 L CB 1.273 43.112 42.059 -0.366 0.000 1.212 38 L HN 0.328 nan 8.230 nan 0.000 0.451 39 T N -1.883 112.725 114.554 0.089 0.000 2.919 39 T HA 0.119 4.469 4.350 0.000 0.000 0.302 39 T C -0.021 174.817 174.700 0.231 0.000 1.031 39 T CA -0.758 61.440 62.100 0.162 0.000 1.127 39 T CB 0.952 69.925 68.868 0.175 0.000 0.952 39 T HN 0.638 nan 8.240 nan 0.000 0.540 40 E N 1.233 121.503 120.200 0.117 0.000 2.452 40 E HA 0.397 4.747 4.350 0.000 0.000 0.261 40 E C 0.780 177.430 176.600 0.083 0.000 0.987 40 E CA 0.700 57.154 56.400 0.090 0.000 0.926 40 E CB -0.523 29.203 29.700 0.044 0.000 0.934 40 E HN 1.157 nan 8.360 nan 0.000 0.452 41 G N 2.477 111.320 108.800 0.071 0.000 2.352 41 G HA2 -0.134 3.826 3.960 0.000 0.000 0.324 41 G HA3 -0.134 3.826 3.960 0.000 0.000 0.324 41 G C -1.009 173.880 174.900 -0.019 0.000 1.249 41 G CA -0.542 44.559 45.100 0.001 0.000 1.053 41 G HN 0.566 nan 8.290 nan 0.000 0.492 42 L N 1.390 122.538 121.223 -0.125 0.000 2.350 42 L HA 0.563 4.903 4.340 0.000 0.000 0.275 42 L C 0.117 176.784 176.870 -0.339 0.000 1.099 42 L CA -0.639 54.131 54.840 -0.117 0.000 0.808 42 L CB 1.047 43.065 42.059 -0.069 0.000 1.149 42 L HN 0.548 nan 8.230 nan 0.000 0.442 43 H N 1.680 120.766 119.070 0.027 0.000 2.759 43 H HA 0.231 4.787 4.556 0.000 0.000 0.354 43 H C -0.022 175.360 175.328 0.090 0.000 1.074 43 H CA -0.661 55.426 56.048 0.066 0.000 1.226 43 H CB 2.029 31.822 29.762 0.052 0.000 1.648 43 H HN 0.760 nan 8.280 nan 0.000 0.529 44 G N 1.517 110.447 108.800 0.217 0.000 2.491 44 G HA2 0.205 4.165 3.960 0.000 0.000 0.238 44 G HA3 0.205 4.165 3.960 0.000 0.000 0.238 44 G C -1.011 173.946 174.900 0.095 0.000 1.277 44 G CA 0.153 45.318 45.100 0.107 0.000 0.851 44 G HN 0.384 nan 8.290 nan 0.000 0.573 45 F N 2.035 121.696 119.950 -0.482 0.000 2.730 45 F HA 0.495 5.022 4.527 0.000 0.000 0.335 45 F C -0.593 174.960 175.800 -0.411 0.000 1.212 45 F CA -0.898 56.925 58.000 -0.295 0.000 1.016 45 F CB 1.188 40.136 39.000 -0.087 0.000 1.290 45 F HN 0.654 nan 8.300 nan 0.000 0.495 46 H N 2.639 121.673 119.070 -0.059 0.000 2.980 46 H HA 0.662 5.218 4.556 0.000 0.000 0.367 46 H C -1.348 173.931 175.328 -0.081 0.000 1.206 46 H CA -1.355 54.616 56.048 -0.128 0.000 1.126 46 H CB 1.998 31.567 29.762 -0.321 0.000 1.838 46 H HN 0.227 nan 8.280 nan 0.000 0.552 47 V N 2.695 122.646 119.914 0.063 0.000 2.406 47 V HA 0.123 4.243 4.120 0.000 0.000 0.272 47 V C 0.172 176.331 176.094 0.109 0.000 1.043 47 V CA -0.360 61.980 62.300 0.067 0.000 0.915 47 V CB 0.188 32.027 31.823 0.027 0.000 0.988 47 V HN 0.706 nan 8.190 nan 0.000 0.466 48 H N 2.677 121.746 119.070 -0.002 0.000 2.508 48 H HA 0.237 4.793 4.556 0.000 0.000 0.344 48 H C 0.843 176.099 175.328 -0.119 0.000 1.192 48 H CA -0.450 55.607 56.048 0.016 0.000 1.290 48 H CB 2.196 31.994 29.762 0.061 0.000 1.571 48 H HN 0.726 nan 8.280 nan 0.000 0.555 49 E N 1.593 121.716 120.200 -0.129 0.000 2.051 49 E HA -0.109 4.241 4.350 0.000 0.000 0.192 49 E C -0.446 175.813 176.600 -0.568 0.000 0.991 49 E CA 1.058 57.174 56.400 -0.473 0.000 0.799 49 E CB 0.258 29.416 29.700 -0.904 0.000 0.748 49 E HN 0.242 nan 8.360 nan 0.000 0.449 50 F N -0.661 119.295 119.950 0.011 0.000 2.443 50 F HA 0.402 4.929 4.527 0.000 0.000 0.335 50 F C 0.967 176.743 175.800 -0.039 0.000 1.104 50 F CA -0.824 57.161 58.000 -0.025 0.000 1.013 50 F CB 1.722 40.721 39.000 -0.001 0.000 1.136 50 F HN -0.146 nan 8.300 nan 0.000 0.470 51 G N 1.304 110.180 108.800 0.127 0.000 3.455 51 G HA2 0.068 4.028 3.960 0.000 0.000 0.250 51 G HA3 0.068 4.028 3.960 0.000 0.000 0.250 51 G C -0.686 174.243 174.900 0.049 0.000 1.071 51 G CA -0.097 45.028 45.100 0.041 0.000 1.812 51 G HN 0.499 nan 8.290 nan 0.000 0.643 52 D N 0.242 120.691 120.400 0.081 0.000 2.440 52 D HA 0.143 4.783 4.640 0.000 0.000 0.239 52 D C 0.153 176.467 176.300 0.023 0.000 1.084 52 D CA -0.684 53.339 54.000 0.039 0.000 0.843 52 D CB 1.152 41.968 40.800 0.027 0.000 1.097 52 D HN 0.084 nan 8.370 nan 0.000 0.531 53 N N 1.753 120.454 118.700 0.002 0.000 2.238 53 N HA -0.024 4.716 4.740 0.000 0.000 0.222 53 N C 1.332 176.836 175.510 -0.011 0.000 1.133 53 N CA 0.287 53.333 53.050 -0.007 0.000 0.854 53 N CB 0.399 38.878 38.487 -0.014 0.000 1.041 53 N HN 0.373 nan 8.380 nan 0.000 0.510 54 T N -3.333 111.213 114.554 -0.012 0.000 2.833 54 T HA -0.068 4.282 4.350 0.000 0.000 0.269 54 T C 1.238 175.930 174.700 -0.013 0.000 1.054 54 T CA 1.108 63.198 62.100 -0.016 0.000 1.135 54 T CB -0.163 68.692 68.868 -0.022 0.000 0.869 54 T HN 0.143 nan 8.240 nan 0.000 0.466 55 A N 0.676 123.490 122.820 -0.011 0.000 2.713 55 A HA 0.731 5.051 4.320 0.000 0.000 0.296 55 A C 1.223 178.802 177.584 -0.008 0.000 1.255 55 A CA 0.076 52.108 52.037 -0.008 0.000 0.955 55 A CB -0.857 18.140 19.000 -0.005 0.000 1.149 55 A HN 1.209 nan 8.150 nan 0.000 0.538 56 G N -1.028 107.765 108.800 -0.012 0.000 2.598 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 56 G C 0.947 175.833 174.900 -0.024 0.000 1.302 56 G CA -0.168 44.921 45.100 -0.018 0.000 0.903 56 G HN 0.741 nan 8.290 nan 0.000 0.575 57 c N 0.249 118.825 118.600 -0.040 0.000 2.432 57 c HA 0.088 4.658 4.570 0.000 0.000 0.282 57 c C 3.137 177.198 174.090 -0.048 0.000 1.388 57 c CA 1.869 58.156 56.329 -0.069 0.000 1.777 57 c CB -1.623 40.820 42.510 -0.111 0.000 1.882 57 c HN 0.846 nan 8.230 nan 0.000 0.520 58 T N 1.524 116.070 114.554 -0.014 0.000 2.788 58 T HA -0.140 4.210 4.350 0.000 0.000 0.268 58 T C 1.836 176.563 174.700 0.045 0.000 1.044 58 T CA 1.933 64.044 62.100 0.018 0.000 1.139 58 T CB -0.321 68.559 68.868 0.020 0.000 0.867 58 T HN 0.775 nan 8.240 nan 0.000 0.454 59 S N 1.333 117.054 115.700 0.035 0.000 2.607 59 S HA 0.278 4.749 4.470 0.000 0.000 0.224 59 S C 2.073 176.750 174.600 0.128 0.000 0.969 59 S CA 0.381 58.614 58.200 0.056 0.000 0.927 59 S CB -0.302 62.907 63.200 0.016 0.000 0.772 59 S HN 0.492 nan 8.310 nan 0.000 0.533 60 A N 1.417 124.310 122.820 0.122 0.000 2.209 60 A HA 0.504 4.824 4.320 0.000 0.000 0.212 60 A C 1.552 179.332 177.584 0.325 0.000 1.158 60 A CA 0.571 52.718 52.037 0.183 0.000 0.742 60 A CB -1.230 17.790 19.000 0.035 0.000 0.790 60 A HN 1.312 nan 8.150 nan 0.000 0.472 61 G N -0.744 108.264 108.800 0.347 0.000 2.698 61 G HA2 -0.161 3.799 3.960 0.000 0.000 0.233 61 G HA3 -0.161 3.799 3.960 0.000 0.000 0.233 61 G C -2.518 172.561 174.900 0.299 0.000 1.352 61 G CA -0.221 45.092 45.100 0.356 0.000 0.879 61 G HN 0.472 nan 8.290 nan 0.000 0.567 62 P HA 0.294 nan 4.420 nan 0.000 0.293 62 P C -0.053 177.158 177.300 -0.149 0.000 1.304 62 P CA -0.488 62.607 63.100 -0.009 0.000 0.767 62 P CB 0.300 31.927 31.700 -0.122 0.000 1.247 63 H N -1.200 117.568 119.070 -0.502 0.000 2.897 63 H HA 0.020 4.576 4.556 0.000 0.000 0.347 63 H C 0.045 175.171 175.328 -0.338 0.000 1.068 63 H CA -0.610 55.111 56.048 -0.545 0.000 1.426 63 H CB -0.043 29.456 29.762 -0.439 0.000 1.410 63 H HN 0.278 nan 8.280 nan 0.000 0.597 64 F N 3.372 123.187 119.950 -0.225 0.000 2.571 64 F HA -0.012 4.515 4.527 0.000 0.000 0.384 64 F C 0.202 175.878 175.800 -0.206 0.000 1.058 64 F CA -0.451 57.417 58.000 -0.221 0.000 1.200 64 F CB -0.071 38.828 39.000 -0.168 0.000 1.077 64 F HN 0.488 nan 8.300 nan 0.000 0.558 65 N N 7.839 126.226 118.700 -0.522 0.000 2.673 65 N HA 0.293 5.033 4.740 0.000 0.000 0.265 65 N C -2.187 173.063 175.510 -0.433 0.000 1.709 65 N CA -1.341 51.420 53.050 -0.482 0.000 0.792 65 N CB 0.535 38.768 38.487 -0.425 0.000 1.286 65 N HN 0.271 nan 8.380 nan 0.000 0.506 66 P HA -0.021 nan 4.420 nan 0.000 0.226 66 P C 0.777 177.952 177.300 -0.208 0.000 1.153 66 P CA 0.657 63.544 63.100 -0.356 0.000 0.777 66 P CB 0.586 32.044 31.700 -0.404 0.000 0.794 67 L N -1.031 120.057 121.223 -0.226 0.000 2.607 67 L HA 0.165 4.505 4.340 0.000 0.000 0.228 67 L C 0.415 177.240 176.870 -0.075 0.000 1.123 67 L CA -0.043 54.728 54.840 -0.115 0.000 0.890 67 L CB -0.553 41.443 42.059 -0.105 0.000 1.103 67 L HN -0.159 nan 8.230 nan 0.000 0.468 68 S N 0.908 116.558 115.700 -0.084 0.000 3.706 68 S HA -0.152 4.318 4.470 0.000 0.000 0.363 68 S C 0.425 175.023 174.600 -0.004 0.000 0.999 68 S CA 0.635 58.810 58.200 -0.042 0.000 1.143 68 S CB -1.118 62.062 63.200 -0.033 0.000 0.902 68 S HN 0.475 nan 8.310 nan 0.000 0.476 69 R N 0.445 120.964 120.500 0.032 0.000 2.797 69 R HA 0.522 4.862 4.340 0.000 0.000 0.251 69 R C 0.351 176.705 176.300 0.090 0.000 1.107 69 R CA -0.923 55.197 56.100 0.034 0.000 1.084 69 R CB 0.823 31.116 30.300 -0.011 0.000 1.205 69 R HN 0.188 nan 8.270 nan 0.000 0.515 70 K N 0.562 120.949 120.400 -0.021 0.000 2.107 70 K HA 0.097 4.417 4.320 0.000 0.000 0.251 70 K C -0.106 176.240 176.600 -0.423 0.000 1.012 70 K CA -0.446 55.796 56.287 -0.074 0.000 0.920 70 K CB 0.442 32.909 32.500 -0.055 0.000 1.033 70 K HN 0.436 nan 8.250 nan 0.000 0.478 71 H N -0.632 118.053 119.070 -0.641 0.000 2.815 71 H HA 0.283 4.839 4.556 0.000 0.000 0.350 71 H C 0.010 175.128 175.328 -0.350 0.000 1.080 71 H CA 1.032 56.599 56.048 -0.802 0.000 1.433 71 H CB 0.608 30.145 29.762 -0.374 0.000 1.432 71 H HN 0.651 nan 8.280 nan 0.000 0.592 72 G N 1.743 110.003 108.800 -0.900 0.000 2.749 72 G HA2 0.486 4.446 3.960 0.000 0.000 0.300 72 G HA3 0.486 4.446 3.960 0.000 0.000 0.300 72 G C -0.448 174.155 174.900 -0.495 0.000 1.352 72 G CA -0.532 44.256 45.100 -0.520 0.000 0.789 72 G HN 0.888 nan 8.290 nan 0.000 0.509 73 G N -0.730 107.942 108.800 -0.214 0.000 2.504 73 G HA2 0.546 4.506 3.960 0.000 0.000 0.288 73 G HA3 0.546 4.506 3.960 0.000 0.000 0.288 73 G C -0.953 173.901 174.900 -0.075 0.000 1.182 73 G CA -0.898 44.141 45.100 -0.102 0.000 0.894 73 G HN 0.342 nan 8.290 nan 0.000 0.521 74 P HA -0.061 nan 4.420 nan 0.000 0.220 74 P C 1.077 178.379 177.300 0.003 0.000 1.148 74 P CA 1.102 64.207 63.100 0.010 0.000 0.803 74 P CB 0.301 32.034 31.700 0.056 0.000 0.782 75 K N -0.722 119.677 120.400 -0.001 0.000 2.432 75 K HA 0.028 4.348 4.320 0.000 0.000 0.196 75 K C 0.506 177.097 176.600 -0.015 0.000 1.038 75 K CA 0.263 56.549 56.287 -0.001 0.000 0.986 75 K CB -0.156 32.345 32.500 0.002 0.000 0.782 75 K HN 0.215 nan 8.250 nan 0.000 0.485 76 D N 1.299 121.678 120.400 -0.035 0.000 2.304 76 D HA -0.040 4.600 4.640 0.000 0.000 0.247 76 D C 0.959 177.233 176.300 -0.043 0.000 1.089 76 D CA 0.054 54.027 54.000 -0.046 0.000 0.910 76 D CB 1.360 42.115 40.800 -0.075 0.000 1.199 76 D HN 0.002 nan 8.370 nan 0.000 0.426 77 E N 1.295 121.474 120.200 -0.035 0.000 2.072 77 E HA -0.195 4.155 4.350 0.000 0.000 0.191 77 E C -0.007 176.565 176.600 -0.047 0.000 0.985 77 E CA 0.810 57.192 56.400 -0.030 0.000 0.801 77 E CB 0.259 29.947 29.700 -0.021 0.000 0.750 77 E HN 0.377 nan 8.360 nan 0.000 0.452 78 E N 0.976 121.139 120.200 -0.062 0.000 1.996 78 E HA 0.111 4.461 4.350 0.000 0.000 0.280 78 E C -0.688 175.829 176.600 -0.139 0.000 1.092 78 E CA -0.181 56.169 56.400 -0.083 0.000 0.862 78 E CB 0.031 29.688 29.700 -0.072 0.000 1.066 78 E HN 0.189 nan 8.360 nan 0.000 0.396 79 R N 2.003 122.412 120.500 -0.152 0.000 2.716 79 R HA 0.423 4.763 4.340 0.000 0.000 0.271 79 R C -0.889 175.312 176.300 -0.165 0.000 1.028 79 R CA -0.958 54.999 56.100 -0.239 0.000 0.883 79 R CB 0.637 30.828 30.300 -0.182 0.000 1.250 79 R HN 0.383 nan 8.270 nan 0.000 0.465 80 H N -0.222 118.783 119.070 -0.110 0.000 2.615 80 H HA 0.115 4.671 4.556 0.000 0.000 0.363 80 H C 1.078 176.311 175.328 -0.158 0.000 1.148 80 H CA -0.657 55.319 56.048 -0.120 0.000 1.401 80 H CB 1.724 31.477 29.762 -0.016 0.000 1.461 80 H HN 0.276 nan 8.280 nan 0.000 0.588 81 V N 2.495 122.317 119.914 -0.153 0.000 2.392 81 V HA -0.225 3.895 4.120 0.000 0.000 0.249 81 V C 2.288 178.379 176.094 -0.005 0.000 1.059 81 V CA 2.362 64.536 62.300 -0.209 0.000 1.051 81 V CB -0.694 30.797 31.823 -0.554 0.000 0.658 81 V HN 1.076 nan 8.190 nan 0.000 0.455 82 G N -0.702 108.133 108.800 0.059 0.000 2.848 82 G HA2 -0.079 3.881 3.960 0.000 0.000 0.208 82 G HA3 -0.079 3.881 3.960 0.000 0.000 0.208 82 G C 0.160 175.112 174.900 0.087 0.000 1.152 82 G CA -0.060 45.108 45.100 0.113 0.000 0.789 82 G HN 0.452 nan 8.290 nan 0.000 0.531 83 D N 0.734 121.189 120.400 0.093 0.000 2.402 83 D HA 0.206 4.846 4.640 0.000 0.000 0.235 83 D C 1.053 177.433 176.300 0.132 0.000 1.226 83 D CA 0.010 54.082 54.000 0.120 0.000 0.918 83 D CB 1.170 41.943 40.800 -0.046 0.000 1.043 83 D HN 0.116 nan 8.370 nan 0.000 0.506 84 L N 1.427 122.766 121.223 0.193 0.000 2.700 84 L HA 0.245 4.585 4.340 0.000 0.000 0.234 84 L C 1.541 178.550 176.870 0.231 0.000 1.156 84 L CA -0.263 54.696 54.840 0.199 0.000 0.946 84 L CB -0.234 41.955 42.059 0.217 0.000 1.216 84 L HN 0.544 nan 8.230 nan 0.000 0.493 85 G N 1.018 109.945 108.800 0.211 0.000 2.509 85 G HA2 -0.261 3.699 3.960 0.000 0.000 0.259 85 G HA3 -0.261 3.699 3.960 0.000 0.000 0.259 85 G C -0.196 174.806 174.900 0.170 0.000 1.169 85 G CA -0.360 44.845 45.100 0.175 0.000 0.953 85 G HN 0.301 nan 8.290 nan 0.000 0.563 86 N N 0.030 118.800 118.700 0.118 0.000 2.335 86 N HA 0.636 5.376 4.740 0.000 0.000 0.304 86 N C 0.065 175.575 175.510 0.001 0.000 1.135 86 N CA 0.258 53.356 53.050 0.080 0.000 0.817 86 N CB 2.223 40.743 38.487 0.054 0.000 1.294 86 N HN 1.250 nan 8.380 nan 0.000 0.497 87 V N -1.602 118.276 119.914 -0.060 0.000 2.881 87 V HA 0.726 4.846 4.120 0.000 0.000 0.316 87 V C 0.005 176.079 176.094 -0.033 0.000 1.070 87 V CA -0.450 61.749 62.300 -0.169 0.000 0.976 87 V CB 1.673 33.228 31.823 -0.447 0.000 1.038 87 V HN 0.546 nan 8.190 nan 0.000 0.446 88 T N 2.837 117.367 114.554 -0.040 0.000 2.786 88 T HA 0.756 5.106 4.350 0.000 0.000 0.283 88 T C -0.013 174.699 174.700 0.019 0.000 0.992 88 T CA 0.097 62.205 62.100 0.014 0.000 0.954 88 T CB 1.176 70.042 68.868 -0.005 0.000 0.934 88 T HN 1.318 nan 8.240 nan 0.000 0.440 89 A N 3.481 126.349 122.820 0.081 0.000 2.309 89 A HA 0.624 4.944 4.320 0.000 0.000 0.298 89 A C 0.375 177.980 177.584 0.035 0.000 1.165 89 A CA -0.846 51.219 52.037 0.046 0.000 0.821 89 A CB 0.235 19.278 19.000 0.072 0.000 1.102 89 A HN 0.871 nan 8.150 nan 0.000 0.500 90 D N 1.257 121.664 120.400 0.012 0.000 2.447 90 D HA 0.096 4.736 4.640 0.000 0.000 0.265 90 D C 1.115 177.423 176.300 0.014 0.000 1.250 90 D CA -0.106 53.900 54.000 0.010 0.000 1.046 90 D CB 0.388 41.188 40.800 0.001 0.000 1.095 90 D HN 0.537 nan 8.370 nan 0.000 0.555 91 K N -1.056 119.350 120.400 0.010 0.000 2.360 91 K HA -0.126 4.194 4.320 0.000 0.000 0.201 91 K C 0.206 176.811 176.600 0.009 0.000 1.046 91 K CA 1.065 57.358 56.287 0.011 0.000 0.945 91 K CB -0.172 32.333 32.500 0.008 0.000 0.750 91 K HN 0.228 nan 8.250 nan 0.000 0.464 92 D N 0.509 120.912 120.400 0.004 0.000 2.340 92 D HA 0.053 4.693 4.640 0.000 0.000 0.220 92 D C 0.932 177.230 176.300 -0.003 0.000 1.039 92 D CA 0.959 54.959 54.000 -0.000 0.000 0.866 92 D CB 0.738 41.536 40.800 -0.003 0.000 0.913 92 D HN 0.539 nan 8.370 nan 0.000 0.523 93 G N 0.395 109.194 108.800 -0.001 0.000 2.141 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 93 G C 0.201 175.082 174.900 -0.031 0.000 0.982 93 G CA 0.073 45.167 45.100 -0.010 0.000 0.662 93 G HN 0.256 nan 8.290 nan 0.000 0.527 94 V N 0.860 120.759 119.914 -0.024 0.000 2.370 94 V HA 0.761 4.881 4.120 0.000 0.000 0.283 94 V C 0.612 176.683 176.094 -0.039 0.000 1.023 94 V CA -0.172 62.107 62.300 -0.035 0.000 0.857 94 V CB 1.588 33.396 31.823 -0.025 0.000 0.985 94 V HN 1.121 nan 8.190 nan 0.000 0.443 95 A N 3.974 126.756 122.820 -0.064 0.000 2.280 95 A HA 0.514 4.834 4.320 0.000 0.000 0.320 95 A C -0.189 177.345 177.584 -0.083 0.000 1.366 95 A CA -0.605 51.385 52.037 -0.077 0.000 0.938 95 A CB -0.007 18.922 19.000 -0.119 0.000 1.157 95 A HN 0.769 nan 8.150 nan 0.000 0.536 96 D N 1.782 122.147 120.400 -0.057 0.000 2.351 96 D HA 0.354 4.994 4.640 0.000 0.000 0.251 96 D C -0.293 175.965 176.300 -0.071 0.000 1.137 96 D CA 0.406 54.380 54.000 -0.043 0.000 0.879 96 D CB 1.797 42.588 40.800 -0.015 0.000 1.181 96 D HN 0.197 nan 8.370 nan 0.000 0.448 97 V N 1.577 121.447 119.914 -0.074 0.000 2.459 97 V HA 0.492 4.612 4.120 0.000 0.000 0.295 97 V C 0.097 176.199 176.094 0.012 0.000 1.029 97 V CA -0.476 61.758 62.300 -0.110 0.000 0.874 97 V CB 1.836 33.519 31.823 -0.234 0.000 0.985 97 V HN 0.520 nan 8.190 nan 0.000 0.438 98 S N 5.337 121.046 115.700 0.016 0.000 2.614 98 S HA 0.709 5.179 4.470 0.000 0.000 0.259 98 S C -1.254 173.381 174.600 0.057 0.000 1.118 98 S CA -0.329 57.919 58.200 0.080 0.000 1.065 98 S CB 0.391 63.622 63.200 0.052 0.000 1.121 98 S HN 0.570 nan 8.310 nan 0.000 0.458 99 I N 3.027 123.655 120.570 0.097 0.000 2.769 99 I HA 0.523 4.693 4.170 0.000 0.000 0.298 99 I C -0.497 175.690 176.117 0.116 0.000 1.128 99 I CA -0.612 60.747 61.300 0.100 0.000 1.031 99 I CB 2.334 40.418 38.000 0.140 0.000 1.235 99 I HN 0.581 nan 8.210 nan 0.000 0.423 100 E N 3.826 124.084 120.200 0.097 0.000 2.210 100 E HA 0.469 4.819 4.350 0.000 0.000 0.266 100 E C -1.904 174.758 176.600 0.104 0.000 0.883 100 E CA -0.524 55.936 56.400 0.100 0.000 0.761 100 E CB 2.221 31.961 29.700 0.066 0.000 1.156 100 E HN 0.583 nan 8.360 nan 0.000 0.412 101 D N 1.362 121.836 120.400 0.123 0.000 2.934 101 D HA 0.180 4.820 4.640 0.000 0.000 0.230 101 D C -0.262 176.107 176.300 0.115 0.000 1.204 101 D CA -0.450 53.621 54.000 0.118 0.000 0.873 101 D CB 1.687 42.573 40.800 0.143 0.000 1.645 101 D HN 0.286 nan 8.370 nan 0.000 0.502 102 S N 1.244 117.001 115.700 0.095 0.000 2.539 102 S HA 0.127 4.597 4.470 0.000 0.000 0.221 102 S C 1.035 175.701 174.600 0.109 0.000 0.987 102 S CA -0.175 58.079 58.200 0.090 0.000 0.929 102 S CB 0.412 63.651 63.200 0.065 0.000 0.832 102 S HN 0.287 nan 8.310 nan 0.000 0.492 103 V N 2.226 122.215 119.914 0.126 0.000 2.672 103 V HA 0.295 4.415 4.120 0.000 0.000 0.242 103 V C 1.297 177.530 176.094 0.230 0.000 1.059 103 V CA 0.416 62.817 62.300 0.168 0.000 1.081 103 V CB -0.368 31.511 31.823 0.093 0.000 0.752 103 V HN 0.698 nan 8.190 nan 0.000 0.472 104 I N -0.943 119.731 120.570 0.174 0.000 2.938 104 I HA 0.454 4.624 4.170 0.000 0.000 0.285 104 I C 0.145 176.373 176.117 0.186 0.000 1.182 104 I CA 0.610 62.025 61.300 0.191 0.000 1.388 104 I CB 0.709 38.813 38.000 0.172 0.000 1.390 104 I HN 0.129 nan 8.210 nan 0.000 0.600 105 S N 2.939 118.740 115.700 0.169 0.000 2.607 105 S HA 0.567 5.037 4.470 0.000 0.000 0.273 105 S C -0.158 174.477 174.600 0.058 0.000 1.148 105 S CA -0.902 57.368 58.200 0.117 0.000 0.833 105 S CB 1.624 64.891 63.200 0.111 0.000 1.130 105 S HN 0.697 nan 8.310 nan 0.000 0.470 106 L N 2.472 123.719 121.223 0.040 0.000 2.818 106 L HA 0.388 4.728 4.340 0.000 0.000 0.243 106 L C 0.276 177.148 176.870 0.003 0.000 1.185 106 L CA -0.110 54.728 54.840 -0.003 0.000 0.988 106 L CB -0.061 42.005 42.059 0.011 0.000 1.292 106 L HN 0.671 nan 8.230 nan 0.000 0.519 107 S N -1.856 113.857 115.700 0.021 0.000 2.615 107 S HA 0.809 5.279 4.470 0.000 0.000 0.269 107 S C -0.063 174.555 174.600 0.030 0.000 1.161 107 S CA -0.127 58.084 58.200 0.017 0.000 0.817 107 S CB 1.928 65.136 63.200 0.014 0.000 1.131 107 S HN 0.348 nan 8.310 nan 0.000 0.467 108 G N 1.274 110.089 108.800 0.025 0.000 2.645 108 G HA2 -0.185 3.775 3.960 0.000 0.000 0.239 108 G HA3 -0.185 3.775 3.960 0.000 0.000 0.239 108 G C 0.056 175.001 174.900 0.074 0.000 1.331 108 G CA 0.411 45.527 45.100 0.027 0.000 0.890 108 G HN 0.834 nan 8.290 nan 0.000 0.572 109 D N -0.232 120.214 120.400 0.076 0.000 2.218 109 D HA -0.061 4.579 4.640 0.000 0.000 0.204 109 D C 1.572 178.096 176.300 0.373 0.000 0.976 109 D CA 1.555 55.661 54.000 0.177 0.000 0.853 109 D CB -0.107 40.777 40.800 0.139 0.000 0.939 109 D HN 0.642 nan 8.370 nan 0.000 0.481 110 H N -0.738 118.410 119.070 0.131 0.000 2.519 110 H HA 0.152 4.708 4.556 0.000 0.000 0.289 110 H C 0.519 176.003 175.328 0.260 0.000 1.040 110 H CA -0.859 55.316 56.048 0.212 0.000 1.165 110 H CB 0.350 30.174 29.762 0.103 0.000 1.462 110 H HN 0.009 nan 8.280 nan 0.000 0.555 111 C N 2.452 121.906 119.300 0.257 0.000 2.634 111 C HA 0.008 4.468 4.460 0.000 0.000 0.418 111 C C 2.079 177.025 174.990 -0.072 0.000 1.373 111 C CA -0.162 58.901 59.018 0.076 0.000 1.756 111 C CB -1.264 26.485 27.740 0.016 0.000 2.589 111 C HN 0.684 nan 8.230 nan 0.000 0.602 112 I N 2.921 123.403 120.570 -0.145 0.000 3.968 112 I HA 0.195 4.365 4.170 0.000 0.000 0.328 112 I C 0.849 176.761 176.117 -0.341 0.000 1.290 112 I CA 0.032 61.142 61.300 -0.317 0.000 1.163 112 I CB -0.581 37.266 38.000 -0.256 0.000 1.024 112 I HN 0.507 nan 8.210 nan 0.000 0.413 113 T N 2.634 117.030 114.554 -0.263 0.000 2.928 113 T HA 0.365 4.715 4.350 0.000 0.000 0.305 113 T C 1.235 175.821 174.700 -0.190 0.000 1.035 113 T CA 0.982 62.947 62.100 -0.226 0.000 1.145 113 T CB 0.984 69.758 68.868 -0.155 0.000 0.963 113 T HN 0.715 nan 8.240 nan 0.000 0.545 114 G N 2.908 111.611 108.800 -0.163 0.000 2.199 114 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 114 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 114 G C 0.347 175.167 174.900 -0.133 0.000 0.982 114 G CA -0.009 45.018 45.100 -0.121 0.000 0.632 114 G HN 0.697 nan 8.290 nan 0.000 0.529 115 R N -0.409 119.968 120.500 -0.205 0.000 2.730 115 R HA 0.704 5.044 4.340 0.000 0.000 0.228 115 R C -0.464 175.755 176.300 -0.136 0.000 1.312 115 R CA -0.238 55.737 56.100 -0.208 0.000 1.093 115 R CB 0.509 30.575 30.300 -0.391 0.000 1.583 115 R HN 0.111 nan 8.270 nan 0.000 0.535 116 T N 1.443 115.945 114.554 -0.087 0.000 2.807 116 T HA 0.319 4.669 4.350 0.000 0.000 0.279 116 T C -1.012 173.668 174.700 -0.034 0.000 0.993 116 T CA -0.599 61.472 62.100 -0.048 0.000 0.970 116 T CB 1.188 70.046 68.868 -0.018 0.000 0.950 116 T HN 0.141 nan 8.240 nan 0.000 0.441 117 L N 5.118 126.312 121.223 -0.049 0.000 2.292 117 L HA 0.704 5.044 4.340 0.000 0.000 0.284 117 L C -0.978 175.841 176.870 -0.086 0.000 1.065 117 L CA -0.146 54.653 54.840 -0.069 0.000 0.806 117 L CB 0.886 42.926 42.059 -0.031 0.000 1.175 117 L HN 0.421 nan 8.230 nan 0.000 0.431 118 V N 5.533 125.386 119.914 -0.102 0.000 2.656 118 V HA 0.507 4.627 4.120 0.000 0.000 0.307 118 V C -0.661 175.398 176.094 -0.059 0.000 1.051 118 V CA -0.808 61.404 62.300 -0.146 0.000 0.893 118 V CB 1.958 33.584 31.823 -0.328 0.000 0.999 118 V HN 0.554 nan 8.190 nan 0.000 0.426 119 V N 4.656 124.552 119.914 -0.030 0.000 2.459 119 V HA 0.583 4.703 4.120 0.000 0.000 0.295 119 V C -0.387 175.690 176.094 -0.029 0.000 1.029 119 V CA -0.191 62.176 62.300 0.112 0.000 0.874 119 V CB 1.368 33.283 31.823 0.152 0.000 0.985 119 V HN 0.914 nan 8.190 nan 0.000 0.438 120 H N 3.551 122.719 119.070 0.163 0.000 2.559 120 H HA 0.310 4.866 4.556 0.000 0.000 0.343 120 H C 0.648 176.135 175.328 0.265 0.000 1.209 120 H CA -0.004 56.157 56.048 0.188 0.000 1.287 120 H CB 1.991 31.881 29.762 0.214 0.000 1.650 120 H HN 0.833 nan 8.280 nan 0.000 0.567 121 E N 1.111 121.522 120.200 0.352 0.000 2.077 121 E HA -0.097 4.253 4.350 0.000 0.000 0.193 121 E C -0.321 176.419 176.600 0.234 0.000 0.989 121 E CA 1.183 57.751 56.400 0.280 0.000 0.800 121 E CB 0.376 30.187 29.700 0.185 0.000 0.746 121 E HN 0.432 nan 8.360 nan 0.000 0.452 122 K N -0.674 119.824 120.400 0.163 0.000 2.331 122 K HA 0.574 4.894 4.320 0.000 0.000 0.238 122 K C -0.802 175.794 176.600 -0.005 0.000 1.058 122 K CA -0.633 55.664 56.287 0.017 0.000 0.871 122 K CB 1.513 34.033 32.500 0.033 0.000 1.292 122 K HN 0.033 nan 8.250 nan 0.000 0.470 123 A N 1.091 123.879 122.820 -0.054 0.000 2.445 123 A HA 0.037 4.357 4.320 0.000 0.000 0.242 123 A C -0.350 177.261 177.584 0.046 0.000 1.075 123 A CA 0.040 52.067 52.037 -0.017 0.000 0.777 123 A CB 0.062 19.044 19.000 -0.030 0.000 1.013 123 A HN 0.661 nan 8.150 nan 0.000 0.493 124 D N 1.075 121.532 120.400 0.095 0.000 2.277 124 D HA 0.156 4.796 4.640 0.000 0.000 0.249 124 D C 0.219 176.599 176.300 0.134 0.000 1.134 124 D CA -0.242 53.857 54.000 0.165 0.000 0.863 124 D CB 1.084 42.064 40.800 0.300 0.000 1.143 124 D HN 0.526 nan 8.370 nan 0.000 0.458 125 D N 3.814 124.284 120.400 0.117 0.000 2.349 125 D HA -0.065 4.575 4.640 0.000 0.000 0.224 125 D C 1.162 177.523 176.300 0.102 0.000 1.029 125 D CA -0.082 53.970 54.000 0.085 0.000 0.879 125 D CB -0.567 40.264 40.800 0.052 0.000 0.906 125 D HN 0.563 nan 8.370 nan 0.000 0.528 126 L N -1.369 119.954 121.223 0.167 0.000 4.040 126 L HA -0.228 4.112 4.340 0.000 0.000 0.410 126 L C 1.297 178.192 176.870 0.041 0.000 1.187 126 L CA 0.208 55.099 54.840 0.085 0.000 0.956 126 L CB -2.271 39.807 42.059 0.032 0.000 2.022 126 L HN 0.421 nan 8.230 nan 0.000 0.897 127 G N -0.502 108.388 108.800 0.151 0.000 2.143 127 G HA2 -0.314 3.646 3.960 0.000 0.000 0.249 127 G HA3 -0.314 3.646 3.960 0.000 0.000 0.249 127 G C 0.573 175.495 174.900 0.038 0.000 0.981 127 G CA 0.619 45.777 45.100 0.097 0.000 0.665 127 G HN 0.539 nan 8.290 nan 0.000 0.528 128 K N 0.070 120.492 120.400 0.037 0.000 2.440 128 K HA 0.355 4.675 4.320 0.000 0.000 0.206 128 K C 2.101 178.711 176.600 0.017 0.000 1.025 128 K CA 0.319 56.617 56.287 0.018 0.000 1.135 128 K CB 0.650 33.158 32.500 0.014 0.000 0.856 128 K HN 0.259 nan 8.250 nan 0.000 0.502 129 G N 0.439 109.251 108.800 0.021 0.000 2.712 129 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 129 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 129 G C 1.068 175.972 174.900 0.007 0.000 1.142 129 G CA 0.462 45.570 45.100 0.013 0.000 0.789 129 G HN 0.385 nan 8.290 nan 0.000 0.535 130 G N 0.124 108.927 108.800 0.005 0.000 2.184 130 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 130 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 130 G C 0.359 175.259 174.900 -0.001 0.000 0.975 130 G CA 0.587 45.688 45.100 0.001 0.000 0.642 130 G HN 0.998 nan 8.290 nan 0.000 0.536 131 N N -0.173 118.526 118.700 -0.002 0.000 2.525 131 N HA 0.473 5.213 4.740 0.000 0.000 0.288 131 N C 0.875 176.379 175.510 -0.010 0.000 1.242 131 N CA -0.273 52.773 53.050 -0.006 0.000 0.905 131 N CB 0.669 39.152 38.487 -0.006 0.000 1.258 131 N HN 0.198 nan 8.380 nan 0.000 0.551 132 E N -0.369 119.824 120.200 -0.012 0.000 2.085 132 E HA -0.253 4.097 4.350 0.000 0.000 0.194 132 E C 0.763 177.347 176.600 -0.026 0.000 0.994 132 E CA 1.474 57.864 56.400 -0.016 0.000 0.801 132 E CB 0.004 29.695 29.700 -0.014 0.000 0.743 132 E HN 0.708 nan 8.360 nan 0.000 0.453 133 E N 0.700 120.880 120.200 -0.032 0.000 2.204 133 E HA -0.149 4.201 4.350 0.000 0.000 0.195 133 E C 1.980 178.535 176.600 -0.075 0.000 0.990 133 E CA 0.984 57.352 56.400 -0.055 0.000 0.821 133 E CB -0.194 29.478 29.700 -0.047 0.000 0.750 133 E HN 0.059 nan 8.360 nan 0.000 0.477 134 S N -0.966 114.709 115.700 -0.041 0.000 2.383 134 S HA -0.149 4.321 4.470 0.000 0.000 0.229 134 S C 1.765 176.366 174.600 0.002 0.000 1.030 134 S CA 1.894 60.082 58.200 -0.020 0.000 1.002 134 S CB -0.560 62.647 63.200 0.011 0.000 0.829 134 S HN 0.557 nan 8.310 nan 0.000 0.467 135 T N -1.157 113.396 114.554 -0.003 0.000 3.148 135 T HA 0.267 4.617 4.350 0.000 0.000 0.253 135 T C 1.271 175.982 174.700 0.017 0.000 1.134 135 T CA 0.194 62.305 62.100 0.018 0.000 1.051 135 T CB 0.036 68.905 68.868 0.002 0.000 0.959 135 T HN 0.412 nan 8.240 nan 0.000 0.525 136 K N 1.039 121.399 120.400 -0.066 0.000 2.312 136 K HA 0.116 4.436 4.320 0.000 0.000 0.206 136 K C 2.054 178.419 176.600 -0.392 0.000 1.121 136 K CA 1.040 57.260 56.287 -0.113 0.000 0.923 136 K CB 0.464 32.886 32.500 -0.129 0.000 1.162 136 K HN 0.408 nan 8.250 nan 0.000 0.478 137 T N -3.413 110.822 114.554 -0.531 0.000 3.058 137 T HA 0.238 4.588 4.350 0.000 0.000 0.278 137 T C 1.180 175.430 174.700 -0.750 0.000 0.974 137 T CA 0.382 62.039 62.100 -0.739 0.000 0.893 137 T CB 1.092 69.730 68.868 -0.384 0.000 1.138 137 T HN 0.319 nan 8.240 nan 0.000 0.529 138 G N 2.739 111.165 108.800 -0.623 0.000 2.155 138 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 138 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 138 G C 0.402 175.260 174.900 -0.071 0.000 0.983 138 G CA 0.106 45.092 45.100 -0.191 0.000 0.676 138 G HN 0.655 nan 8.290 nan 0.000 0.528 139 N N -2.163 116.473 118.700 -0.106 0.000 2.725 139 N HA -0.278 4.462 4.740 0.000 0.000 0.249 139 N C 1.445 176.943 175.510 -0.021 0.000 1.103 139 N CA 1.422 54.444 53.050 -0.046 0.000 0.707 139 N CB -1.333 37.145 38.487 -0.016 0.000 1.043 139 N HN 1.537 nan 8.380 nan 0.000 0.553 140 A N -0.012 122.776 122.820 -0.054 0.000 2.167 140 A HA 0.393 4.713 4.320 0.000 0.000 0.214 140 A C 1.585 179.209 177.584 0.067 0.000 1.151 140 A CA 1.794 53.814 52.037 -0.029 0.000 0.735 140 A CB -0.213 18.687 19.000 -0.166 0.000 0.802 140 A HN 1.180 nan 8.150 nan 0.000 0.467 141 G N -0.464 108.383 108.800 0.078 0.000 2.598 141 G HA2 -0.104 3.856 3.960 0.000 0.000 0.244 141 G HA3 -0.104 3.856 3.960 0.000 0.000 0.244 141 G C 0.395 175.475 174.900 0.299 0.000 1.302 141 G CA 0.402 45.593 45.100 0.152 0.000 0.903 141 G HN 1.788 nan 8.290 nan 0.000 0.575 142 S N -0.280 115.555 115.700 0.224 0.000 2.580 142 S HA 0.489 4.959 4.470 0.000 0.000 0.266 142 S C 0.505 175.210 174.600 0.175 0.000 1.354 142 S CA 0.598 58.910 58.200 0.187 0.000 1.008 142 S CB 0.774 64.036 63.200 0.103 0.000 0.898 142 S HN 0.820 nan 8.310 nan 0.000 0.555 143 R N 1.694 122.206 120.500 0.020 0.000 2.204 143 R HA 0.353 4.693 4.340 0.000 0.000 0.341 143 R C 0.527 176.766 176.300 -0.102 0.000 1.035 143 R CA -0.327 55.663 56.100 -0.184 0.000 0.887 143 R CB 0.431 30.602 30.300 -0.214 0.000 1.114 143 R HN 0.646 nan 8.270 nan 0.000 0.473 144 L N 1.318 122.486 121.223 -0.090 0.000 2.162 144 L HA 0.202 4.542 4.340 0.000 0.000 0.205 144 L C 0.873 177.706 176.870 -0.061 0.000 1.086 144 L CA 0.610 55.423 54.840 -0.046 0.000 0.778 144 L CB 0.004 42.047 42.059 -0.026 0.000 0.928 144 L HN 0.605 nan 8.230 nan 0.000 0.446 145 A N -1.048 121.722 122.820 -0.083 0.000 2.612 145 A HA 0.637 4.957 4.320 0.000 0.000 0.293 145 A C -1.171 176.364 177.584 -0.082 0.000 1.075 145 A CA -0.492 51.505 52.037 -0.067 0.000 0.680 145 A CB 1.358 20.331 19.000 -0.046 0.000 1.279 145 A HN 0.254 nan 8.150 nan 0.000 0.411 146 c N -1.128 117.433 118.600 -0.065 0.000 3.306 146 c HA 1.049 5.619 4.570 0.000 0.000 0.335 146 c C 0.060 174.126 174.090 -0.041 0.000 1.382 146 c CA -0.054 56.233 56.329 -0.070 0.000 1.254 146 c CB 1.197 43.641 42.510 -0.110 0.000 1.555 146 c HN 2.484 nan 8.230 nan 0.000 0.463 147 G N -0.233 108.546 108.800 -0.035 0.000 2.646 147 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 147 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 147 G C -1.709 173.175 174.900 -0.027 0.000 1.445 147 G CA -0.490 44.596 45.100 -0.023 0.000 0.814 147 G HN 1.308 nan 8.290 nan 0.000 0.495 148 V N 1.168 121.065 119.914 -0.028 0.000 2.546 148 V HA 0.322 4.442 4.120 0.000 0.000 0.284 148 V C 0.520 176.583 176.094 -0.052 0.000 1.050 148 V CA -0.381 61.894 62.300 -0.043 0.000 0.981 148 V CB 1.264 33.066 31.823 -0.036 0.000 0.990 148 V HN 0.534 nan 8.190 nan 0.000 0.474 149 I N 4.317 124.829 120.570 -0.097 0.000 2.396 149 I HA 0.453 4.623 4.170 0.000 0.000 0.289 149 I C 0.944 176.985 176.117 -0.125 0.000 1.056 149 I CA 0.527 61.742 61.300 -0.141 0.000 1.365 149 I CB 0.714 38.524 38.000 -0.317 0.000 1.407 149 I HN 0.747 nan 8.210 nan 0.000 0.509 150 G N 6.436 115.190 108.800 -0.077 0.000 2.473 150 G HA2 0.663 4.623 3.960 0.000 0.000 0.321 150 G HA3 0.663 4.623 3.960 0.000 0.000 0.321 150 G C -0.492 174.381 174.900 -0.046 0.000 1.200 150 G CA -0.842 44.223 45.100 -0.058 0.000 0.963 150 G HN 0.472 nan 8.290 nan 0.000 0.483 151 I N 1.162 121.710 120.570 -0.037 0.000 2.618 151 I HA 0.310 4.480 4.170 0.000 0.000 0.284 151 I C 0.903 177.019 176.117 -0.002 0.000 1.146 151 I CA 0.198 61.486 61.300 -0.020 0.000 1.425 151 I CB 0.994 38.984 38.000 -0.017 0.000 1.383 151 I HN 0.489 nan 8.210 nan 0.000 0.562 152 A N 6.370 129.198 122.820 0.014 0.000 2.354 152 A HA 0.487 4.807 4.320 0.000 0.000 0.321 152 A C -0.327 177.276 177.584 0.031 0.000 1.125 152 A CA -0.587 51.464 52.037 0.023 0.000 0.799 152 A CB 1.418 20.438 19.000 0.033 0.000 1.293 152 A HN 0.732 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481