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 1uxm_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 T N -0.428 114.158 114.554 0.053 0.000 3.408 2 T HA 0.301 4.651 4.350 -0.001 0.000 0.273 2 T C -0.024 174.737 174.700 0.102 0.000 0.983 2 T CA 0.669 62.813 62.100 0.074 0.000 1.087 2 T CB 0.093 68.999 68.868 0.064 0.000 1.170 2 T HN 0.537 nan 8.240 nan 0.000 0.456 3 K N 2.336 122.788 120.400 0.087 0.000 2.376 3 K HA 0.657 4.976 4.320 -0.001 0.000 0.257 3 K C -1.091 175.551 176.600 0.071 0.000 0.939 3 K CA -0.542 55.808 56.287 0.104 0.000 0.809 3 K CB 2.646 35.207 32.500 0.102 0.000 1.121 3 K HN 0.239 nan 8.250 nan 0.000 0.425 4 V N -0.213 119.755 119.914 0.090 0.000 3.102 4 V HA 0.795 4.914 4.120 -0.001 0.000 0.312 4 V C -1.205 174.949 176.094 0.100 0.000 1.135 4 V CA -0.736 61.591 62.300 0.044 0.000 1.022 4 V CB 2.083 33.870 31.823 -0.059 0.000 1.056 4 V HN 0.493 nan 8.190 nan 0.000 0.436 5 V N 1.702 121.650 119.914 0.057 0.000 3.087 5 V HA 0.818 4.937 4.120 -0.001 0.000 0.306 5 V C -1.177 174.955 176.094 0.062 0.000 1.187 5 V CA 0.031 62.373 62.300 0.071 0.000 0.999 5 V CB 1.898 33.719 31.823 -0.003 0.000 1.049 5 V HN 1.618 nan 8.190 nan 0.000 0.431 6 C N 5.181 124.539 119.300 0.096 0.000 2.608 6 C HA 0.808 5.267 4.460 -0.001 0.000 0.325 6 C C -1.002 174.011 174.990 0.038 0.000 1.147 6 C CA -0.277 58.784 59.018 0.071 0.000 1.359 6 C CB 0.994 28.830 27.740 0.159 0.000 1.912 6 C HN 0.833 nan 8.230 nan 0.000 0.466 7 V N 6.982 126.902 119.914 0.011 0.000 2.347 7 V HA 0.435 4.554 4.120 -0.001 0.000 0.280 7 V C -0.448 175.645 176.094 -0.002 0.000 1.021 7 V CA -0.432 61.868 62.300 -0.001 0.000 0.847 7 V CB 1.148 32.965 31.823 -0.010 0.000 0.990 7 V HN 0.673 nan 8.190 nan 0.000 0.444 8 L N 6.336 127.560 121.223 0.002 0.000 2.292 8 L HA 0.597 4.936 4.340 -0.001 0.000 0.284 8 L C 0.200 177.060 176.870 -0.017 0.000 1.065 8 L CA 0.220 55.057 54.840 -0.005 0.000 0.806 8 L CB 0.812 42.877 42.059 0.011 0.000 1.175 8 L HN 0.572 nan 8.230 nan 0.000 0.431 9 K N 1.311 121.697 120.400 -0.024 0.000 2.532 9 K HA 0.808 5.127 4.320 -0.001 0.000 0.265 9 K C -0.484 176.098 176.600 -0.030 0.000 0.948 9 K CA -0.726 55.546 56.287 -0.025 0.000 0.842 9 K CB 2.978 35.466 32.500 -0.021 0.000 1.392 9 K HN 0.730 nan 8.250 nan 0.000 0.436 10 G N 0.194 108.978 108.800 -0.027 0.000 2.846 10 G HA2 0.198 4.157 3.960 -0.001 0.000 0.299 10 G HA3 0.198 4.157 3.960 -0.001 0.000 0.299 10 G C -0.855 174.033 174.900 -0.019 0.000 1.242 10 G CA -0.356 44.728 45.100 -0.027 0.000 0.800 10 G HN 0.466 nan 8.290 nan 0.000 0.538 11 D N -0.316 120.074 120.400 -0.015 0.000 2.339 11 D HA 0.337 4.976 4.640 -0.001 0.000 0.217 11 D C 1.146 177.442 176.300 -0.007 0.000 1.050 11 D CA 0.849 54.843 54.000 -0.010 0.000 0.856 11 D CB 0.868 41.664 40.800 -0.006 0.000 0.922 11 D HN 0.515 nan 8.370 nan 0.000 0.518 12 G N 0.370 109.163 108.800 -0.010 0.000 3.257 12 G HA2 0.390 4.350 3.960 -0.001 0.000 0.205 12 G HA3 0.390 4.350 3.960 -0.001 0.000 0.205 12 G C -1.735 173.157 174.900 -0.013 0.000 1.234 12 G CA -0.647 44.448 45.100 -0.008 0.000 0.918 12 G HN -0.113 nan 8.290 nan 0.000 0.602 13 P HA 0.203 nan 4.420 nan 0.000 0.251 13 P C 0.194 177.477 177.300 -0.028 0.000 1.223 13 P CA -0.071 63.018 63.100 -0.018 0.000 0.796 13 P CB 0.315 32.007 31.700 -0.014 0.000 1.068 14 V N 2.910 122.803 119.914 -0.036 0.000 2.479 14 V HA 0.130 4.249 4.120 -0.001 0.000 0.281 14 V C 0.470 176.539 176.094 -0.042 0.000 1.031 14 V CA 0.346 62.614 62.300 -0.052 0.000 1.038 14 V CB -0.215 31.566 31.823 -0.070 0.000 0.981 14 V HN 0.308 nan 8.190 nan 0.000 0.478 15 Q N 3.979 123.754 119.800 -0.041 0.000 2.391 15 Q HA 0.823 5.162 4.340 -0.001 0.000 0.279 15 Q C -0.566 175.415 176.000 -0.031 0.000 1.028 15 Q CA -0.840 54.944 55.803 -0.031 0.000 0.836 15 Q CB 2.682 31.405 28.738 -0.025 0.000 1.414 15 Q HN 0.773 nan 8.270 nan 0.000 0.397 16 G N 0.948 109.734 108.800 -0.024 0.000 2.495 16 G HA2 0.598 4.557 3.960 -0.001 0.000 0.294 16 G HA3 0.598 4.557 3.960 -0.001 0.000 0.294 16 G C -1.783 173.104 174.900 -0.023 0.000 1.397 16 G CA -0.841 44.243 45.100 -0.026 0.000 0.790 16 G HN 0.563 nan 8.290 nan 0.000 0.486 17 I N 0.731 121.276 120.570 -0.040 0.000 2.499 17 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 17 I C -1.000 175.050 176.117 -0.111 0.000 1.048 17 I CA -0.794 60.471 61.300 -0.058 0.000 1.062 17 I CB 2.078 40.038 38.000 -0.066 0.000 1.238 17 I HN 0.145 nan 8.210 nan 0.000 0.426 18 I N 5.124 125.632 120.570 -0.103 0.000 2.436 18 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 18 I C -0.470 175.462 176.117 -0.308 0.000 1.010 18 I CA -0.727 60.443 61.300 -0.216 0.000 1.098 18 I CB 1.616 39.579 38.000 -0.063 0.000 1.266 18 I HN 0.573 nan 8.210 nan 0.000 0.434 19 N N 5.734 124.013 118.700 -0.701 0.000 2.487 19 N HA 0.670 5.410 4.740 -0.001 0.000 0.292 19 N C -1.267 173.809 175.510 -0.722 0.000 1.108 19 N CA -0.288 52.293 53.050 -0.782 0.000 0.956 19 N CB 1.395 38.911 38.487 -1.619 0.000 1.176 19 N HN 0.223 nan 8.380 nan 0.000 0.484 20 F N 0.096 119.886 119.950 -0.267 0.000 2.551 20 F HA 0.462 4.988 4.527 -0.000 0.000 0.316 20 F C 0.075 175.932 175.800 0.095 0.000 1.089 20 F CA -0.759 57.233 58.000 -0.014 0.000 0.915 20 F CB 2.002 41.009 39.000 0.011 0.000 1.186 20 F HN 0.363 nan 8.300 nan 0.000 0.456 21 E N 2.119 122.568 120.200 0.415 0.000 2.290 21 E HA 0.346 4.695 4.350 -0.001 0.000 0.274 21 E C -1.853 174.900 176.600 0.253 0.000 0.889 21 E CA -0.677 55.930 56.400 0.345 0.000 0.760 21 E CB 2.164 32.139 29.700 0.459 0.000 1.206 21 E HN 0.725 nan 8.360 nan 0.000 0.419 22 Q N 3.915 123.823 119.800 0.179 0.000 2.274 22 Q HA 0.285 4.624 4.340 -0.001 0.000 0.268 22 Q C -0.221 175.837 176.000 0.097 0.000 1.015 22 Q CA -0.430 55.453 55.803 0.134 0.000 0.775 22 Q CB 1.437 30.249 28.738 0.124 0.000 1.256 22 Q HN 0.568 nan 8.270 nan 0.000 0.442 23 K N 1.693 122.140 120.400 0.078 0.000 2.044 23 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 23 K C -0.224 176.404 176.600 0.047 0.000 1.049 23 K CA 1.003 57.324 56.287 0.057 0.000 0.945 23 K CB 0.345 32.871 32.500 0.042 0.000 0.724 23 K HN 0.543 nan 8.250 nan 0.000 0.440 24 E N 0.994 121.221 120.200 0.045 0.000 2.212 24 E HA 0.140 4.489 4.350 -0.001 0.000 0.268 24 E C -0.950 175.672 176.600 0.037 0.000 0.902 24 E CA -0.659 55.762 56.400 0.035 0.000 0.779 24 E CB 1.938 31.655 29.700 0.028 0.000 1.172 24 E HN 0.063 nan 8.360 nan 0.000 0.409 25 S N 3.005 118.722 115.700 0.029 0.000 2.552 25 S HA -0.031 4.439 4.470 -0.001 0.000 0.289 25 S C 0.691 175.305 174.600 0.022 0.000 1.304 25 S CA -0.160 58.056 58.200 0.027 0.000 1.063 25 S CB 0.138 63.350 63.200 0.019 0.000 0.848 25 S HN 0.803 nan 8.310 nan 0.000 0.499 26 N N 0.546 119.260 118.700 0.023 0.000 2.900 26 N HA -0.148 4.592 4.740 -0.001 0.000 0.240 26 N C 0.649 176.173 175.510 0.023 0.000 0.953 26 N CA 1.317 54.374 53.050 0.012 0.000 0.950 26 N CB -1.696 36.787 38.487 -0.008 0.000 1.102 26 N HN 0.898 nan 8.380 nan 0.000 0.593 27 G N 1.254 110.075 108.800 0.035 0.000 2.489 27 G HA2 0.462 4.421 3.960 -0.001 0.000 0.271 27 G HA3 0.462 4.421 3.960 -0.001 0.000 0.271 27 G C -2.456 172.479 174.900 0.058 0.000 1.427 27 G CA -0.306 44.818 45.100 0.040 0.000 1.057 27 G HN 0.018 nan 8.290 nan 0.000 0.532 28 P HA 0.350 nan 4.420 nan 0.000 0.282 28 P C -0.671 176.693 177.300 0.108 0.000 1.249 28 P CA -0.458 62.690 63.100 0.080 0.000 0.806 28 P CB 1.600 33.338 31.700 0.064 0.000 0.984 29 V N 3.544 123.543 119.914 0.141 0.000 2.370 29 V HA 0.239 4.359 4.120 -0.001 0.000 0.279 29 V C 0.718 176.931 176.094 0.198 0.000 1.029 29 V CA -0.523 61.894 62.300 0.195 0.000 0.870 29 V CB 0.628 32.604 31.823 0.255 0.000 0.984 29 V HN 0.418 nan 8.190 nan 0.000 0.451 30 K N 3.157 123.688 120.400 0.218 0.000 2.276 30 K HA 0.551 4.870 4.320 -0.001 0.000 0.283 30 K C -0.611 176.183 176.600 0.323 0.000 1.044 30 K CA -0.242 56.183 56.287 0.230 0.000 0.944 30 K CB 1.863 34.476 32.500 0.188 0.000 1.012 30 K HN 0.543 nan 8.250 nan 0.000 0.472 31 V N 4.830 124.880 119.914 0.227 0.000 2.531 31 V HA 0.756 4.875 4.120 -0.001 0.000 0.301 31 V C -1.859 174.348 176.094 0.188 0.000 1.034 31 V CA -0.414 61.891 62.300 0.009 0.000 0.865 31 V CB 0.587 32.219 31.823 -0.317 0.000 0.995 31 V HN 0.931 nan 8.190 nan 0.000 0.424 32 W N 4.770 125.945 121.300 -0.208 0.000 3.146 32 W HA 0.959 5.618 4.660 -0.002 0.000 0.319 32 W C -0.530 175.916 176.519 -0.122 0.000 1.258 32 W CA -0.145 57.117 57.345 -0.138 0.000 1.189 32 W CB 0.792 30.200 29.460 -0.087 0.000 1.412 32 W HN 1.276 nan 8.180 nan 0.000 0.567 33 G N 0.579 109.329 108.800 -0.084 0.000 2.333 33 G HA2 0.485 4.444 3.960 -0.001 0.000 0.288 33 G HA3 0.485 4.444 3.960 -0.001 0.000 0.288 33 G C -1.586 173.277 174.900 -0.062 0.000 1.286 33 G CA -0.248 44.749 45.100 -0.172 0.000 0.865 33 G HN 1.484 nan 8.290 nan 0.000 0.506 34 S N -0.946 114.713 115.700 -0.068 0.000 2.538 34 S HA 0.796 5.265 4.470 -0.001 0.000 0.288 34 S C -0.880 173.682 174.600 -0.064 0.000 1.108 34 S CA -0.727 57.440 58.200 -0.054 0.000 0.971 34 S CB 1.282 64.467 63.200 -0.024 0.000 1.041 34 S HN 0.839 nan 8.310 nan 0.000 0.483 35 I N 4.389 124.912 120.570 -0.077 0.000 2.436 35 I HA 0.465 4.634 4.170 -0.001 0.000 0.289 35 I C -0.048 176.026 176.117 -0.073 0.000 1.010 35 I CA -0.780 60.476 61.300 -0.074 0.000 1.098 35 I CB 1.996 39.940 38.000 -0.094 0.000 1.266 35 I HN 0.734 nan 8.210 nan 0.000 0.434 36 K N 3.431 123.796 120.400 -0.059 0.000 2.258 36 K HA 0.815 5.134 4.320 -0.001 0.000 0.236 36 K C 0.586 177.151 176.600 -0.059 0.000 1.008 36 K CA -0.381 55.875 56.287 -0.052 0.000 0.869 36 K CB 1.896 34.375 32.500 -0.034 0.000 1.171 36 K HN 0.746 nan 8.250 nan 0.000 0.447 37 G N 0.114 108.884 108.800 -0.049 0.000 2.157 37 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.239 37 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.239 37 G C -0.270 174.593 174.900 -0.060 0.000 0.982 37 G CA 0.170 45.243 45.100 -0.045 0.000 0.650 37 G HN 0.378 nan 8.290 nan 0.000 0.527 38 L N 1.054 122.224 121.223 -0.090 0.000 2.358 38 L HA 0.701 5.040 4.340 -0.001 0.000 0.268 38 L C 1.335 178.204 176.870 -0.001 0.000 1.032 38 L CA -0.504 54.254 54.840 -0.137 0.000 0.805 38 L CB 1.346 43.194 42.059 -0.351 0.000 1.253 38 L HN 0.283 nan 8.230 nan 0.000 0.452 39 T N -2.358 112.269 114.554 0.122 0.000 2.910 39 T HA 0.159 4.508 4.350 -0.001 0.000 0.293 39 T C -0.081 174.758 174.700 0.232 0.000 1.015 39 T CA -0.787 61.417 62.100 0.173 0.000 1.094 39 T CB 1.104 70.078 68.868 0.177 0.000 0.968 39 T HN 0.605 nan 8.240 nan 0.000 0.521 40 E N 0.935 121.203 120.200 0.114 0.000 2.465 40 E HA 0.394 4.743 4.350 -0.001 0.000 0.260 40 E C 0.797 177.440 176.600 0.072 0.000 0.980 40 E CA 0.804 57.254 56.400 0.083 0.000 0.927 40 E CB -0.453 29.272 29.700 0.042 0.000 0.934 40 E HN 1.100 nan 8.360 nan 0.000 0.459 41 G N 2.737 111.575 108.800 0.064 0.000 2.342 41 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.220 41 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.220 41 G C -1.050 173.839 174.900 -0.018 0.000 1.243 41 G CA -0.570 44.530 45.100 -0.001 0.000 1.083 41 G HN 0.542 nan 8.290 nan 0.000 0.500 42 L N 1.532 122.677 121.223 -0.130 0.000 2.312 42 L HA 0.580 4.919 4.340 -0.001 0.000 0.281 42 L C 0.021 176.712 176.870 -0.299 0.000 1.070 42 L CA -0.709 54.066 54.840 -0.109 0.000 0.805 42 L CB 1.188 43.210 42.059 -0.061 0.000 1.174 42 L HN 0.555 nan 8.230 nan 0.000 0.434 43 H N 1.771 120.860 119.070 0.032 0.000 2.759 43 H HA 0.222 4.777 4.556 -0.001 0.000 0.354 43 H C -0.009 175.379 175.328 0.099 0.000 1.074 43 H CA -0.697 55.393 56.048 0.070 0.000 1.226 43 H CB 2.102 31.900 29.762 0.059 0.000 1.648 43 H HN 0.760 nan 8.280 nan 0.000 0.529 44 G N 1.527 110.470 108.800 0.237 0.000 2.414 44 G HA2 0.173 4.132 3.960 -0.001 0.000 0.236 44 G HA3 0.173 4.132 3.960 -0.001 0.000 0.236 44 G C -0.948 174.006 174.900 0.090 0.000 1.293 44 G CA 0.236 45.417 45.100 0.135 0.000 0.869 44 G HN 0.400 nan 8.290 nan 0.000 0.556 45 F N 2.620 122.269 119.950 -0.502 0.000 2.831 45 F HA 0.458 4.984 4.527 -0.001 0.000 0.346 45 F C -0.599 175.020 175.800 -0.302 0.000 1.224 45 F CA -0.907 56.932 58.000 -0.268 0.000 1.048 45 F CB 0.915 39.870 39.000 -0.074 0.000 1.339 45 F HN 0.658 nan 8.300 nan 0.000 0.514 46 H N 2.701 121.726 119.070 -0.076 0.000 2.980 46 H HA 0.689 5.244 4.556 -0.002 0.000 0.367 46 H C -1.311 173.978 175.328 -0.065 0.000 1.206 46 H CA -1.458 54.526 56.048 -0.107 0.000 1.126 46 H CB 2.192 31.854 29.762 -0.167 0.000 1.838 46 H HN 0.205 nan 8.280 nan 0.000 0.552 47 V N 2.625 122.591 119.914 0.087 0.000 2.406 47 V HA 0.116 4.235 4.120 -0.001 0.000 0.272 47 V C 0.174 176.359 176.094 0.152 0.000 1.043 47 V CA -0.393 61.959 62.300 0.086 0.000 0.915 47 V CB 0.244 32.092 31.823 0.042 0.000 0.988 47 V HN 0.707 nan 8.190 nan 0.000 0.466 48 H N 2.641 121.726 119.070 0.025 0.000 2.496 48 H HA 0.216 4.771 4.556 -0.002 0.000 0.342 48 H C 0.878 176.136 175.328 -0.117 0.000 1.170 48 H CA -0.370 55.700 56.048 0.038 0.000 1.274 48 H CB 2.238 32.043 29.762 0.071 0.000 1.538 48 H HN 0.761 nan 8.280 nan 0.000 0.542 49 E N 1.844 121.944 120.200 -0.167 0.000 2.051 49 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 49 E C -0.445 175.838 176.600 -0.529 0.000 0.991 49 E CA 1.088 57.206 56.400 -0.470 0.000 0.799 49 E CB 0.243 29.451 29.700 -0.820 0.000 0.748 49 E HN 0.247 nan 8.360 nan 0.000 0.449 50 F N -0.622 119.329 119.950 0.001 0.000 2.443 50 F HA 0.426 4.953 4.527 -0.000 0.000 0.335 50 F C 0.984 176.758 175.800 -0.043 0.000 1.104 50 F CA -0.842 57.139 58.000 -0.032 0.000 1.013 50 F CB 1.698 40.693 39.000 -0.008 0.000 1.136 50 F HN -0.117 nan 8.300 nan 0.000 0.470 51 G N 1.128 110.008 108.800 0.134 0.000 3.574 51 G HA2 0.094 4.053 3.960 -0.001 0.000 0.262 51 G HA3 0.094 4.053 3.960 -0.001 0.000 0.262 51 G C -0.754 174.175 174.900 0.048 0.000 1.231 51 G CA -0.122 45.001 45.100 0.039 0.000 1.608 51 G HN 0.507 nan 8.290 nan 0.000 0.628 52 D N 0.163 120.616 120.400 0.088 0.000 2.453 52 D HA 0.095 4.734 4.640 -0.001 0.000 0.238 52 D C 0.178 176.494 176.300 0.027 0.000 1.088 52 D CA -0.592 53.431 54.000 0.039 0.000 0.854 52 D CB 0.568 41.376 40.800 0.013 0.000 1.076 52 D HN 0.230 nan 8.370 nan 0.000 0.533 53 N N 2.592 121.294 118.700 0.003 0.000 2.251 53 N HA -0.057 4.683 4.740 -0.001 0.000 0.217 53 N C 1.083 176.587 175.510 -0.009 0.000 1.124 53 N CA 0.103 53.150 53.050 -0.005 0.000 0.843 53 N CB 0.496 38.975 38.487 -0.012 0.000 1.024 53 N HN 0.416 nan 8.380 nan 0.000 0.501 54 T N -2.132 112.415 114.554 -0.012 0.000 2.720 54 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 54 T C 1.210 175.903 174.700 -0.012 0.000 1.037 54 T CA 1.104 63.194 62.100 -0.016 0.000 1.144 54 T CB -0.136 68.717 68.868 -0.025 0.000 0.864 54 T HN 0.180 nan 8.240 nan 0.000 0.444 55 A N 0.956 123.772 122.820 -0.007 0.000 3.154 55 A HA 0.731 5.050 4.320 -0.001 0.000 0.310 55 A C 1.180 178.763 177.584 -0.003 0.000 1.093 55 A CA -0.021 52.014 52.037 -0.004 0.000 1.006 55 A CB -0.865 18.135 19.000 -0.001 0.000 1.084 55 A HN 1.185 nan 8.150 nan 0.000 0.549 56 G N -0.591 108.204 108.800 -0.008 0.000 2.575 56 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.267 56 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.267 56 G C 1.077 175.967 174.900 -0.017 0.000 1.264 56 G CA 0.012 45.103 45.100 -0.014 0.000 0.935 56 G HN 0.871 nan 8.290 nan 0.000 0.568 57 c N 0.050 118.631 118.600 -0.032 0.000 2.432 57 c HA 0.058 4.627 4.570 -0.001 0.000 0.280 57 c C 3.188 177.258 174.090 -0.033 0.000 1.353 57 c CA 1.938 58.232 56.329 -0.058 0.000 1.766 57 c CB -1.624 40.828 42.510 -0.098 0.000 1.924 57 c HN 0.855 nan 8.230 nan 0.000 0.509 58 T N 1.532 116.085 114.554 -0.001 0.000 2.803 58 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 58 T C 1.837 176.574 174.700 0.062 0.000 1.052 58 T CA 1.948 64.067 62.100 0.032 0.000 1.136 58 T CB -0.372 68.514 68.868 0.030 0.000 0.864 58 T HN 0.787 nan 8.240 nan 0.000 0.467 59 S N 1.268 116.998 115.700 0.050 0.000 2.603 59 S HA 0.279 4.748 4.470 -0.001 0.000 0.229 59 S C 2.088 176.784 174.600 0.161 0.000 0.972 59 S CA 0.395 58.639 58.200 0.073 0.000 0.935 59 S CB -0.318 62.896 63.200 0.025 0.000 0.769 59 S HN 0.495 nan 8.310 nan 0.000 0.536 60 A N 1.371 124.280 122.820 0.148 0.000 2.168 60 A HA 0.507 4.826 4.320 -0.001 0.000 0.215 60 A C 1.602 179.378 177.584 0.320 0.000 1.152 60 A CA 0.639 52.803 52.037 0.211 0.000 0.716 60 A CB -1.252 17.789 19.000 0.070 0.000 0.794 60 A HN 1.378 nan 8.150 nan 0.000 0.465 61 G N -0.690 108.308 108.800 0.331 0.000 2.593 61 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.237 61 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.237 61 G C -2.400 172.624 174.900 0.206 0.000 1.312 61 G CA -0.097 45.172 45.100 0.283 0.000 0.896 61 G HN 0.529 nan 8.290 nan 0.000 0.574 62 P HA 0.352 nan 4.420 nan 0.000 0.321 62 P C -0.307 176.793 177.300 -0.334 0.000 1.304 62 P CA -0.592 62.400 63.100 -0.180 0.000 0.759 62 P CB 0.488 32.051 31.700 -0.228 0.000 1.385 63 H N -1.234 117.520 119.070 -0.528 0.000 2.764 63 H HA 0.086 4.641 4.556 -0.001 0.000 0.341 63 H C 0.031 175.160 175.328 -0.331 0.000 1.072 63 H CA -0.692 55.047 56.048 -0.514 0.000 1.444 63 H CB -0.070 29.474 29.762 -0.363 0.000 1.458 63 H HN 0.237 nan 8.280 nan 0.000 0.572 64 F N 3.532 123.350 119.950 -0.219 0.000 2.571 64 F HA -0.060 4.466 4.527 -0.002 0.000 0.390 64 F C 0.188 175.855 175.800 -0.222 0.000 1.043 64 F CA -0.274 57.591 58.000 -0.225 0.000 1.164 64 F CB -0.283 38.617 39.000 -0.166 0.000 1.049 64 F HN 0.519 nan 8.300 nan 0.000 0.552 65 N N 7.840 126.301 118.700 -0.398 0.000 2.697 65 N HA 0.304 5.043 4.740 -0.001 0.000 0.253 65 N C -2.252 173.035 175.510 -0.372 0.000 1.604 65 N CA -1.305 51.487 53.050 -0.430 0.000 0.772 65 N CB 0.594 38.817 38.487 -0.439 0.000 1.267 65 N HN 0.263 nan 8.380 nan 0.000 0.510 66 P HA 0.032 nan 4.420 nan 0.000 0.237 66 P C 0.502 177.700 177.300 -0.169 0.000 1.178 66 P CA 0.551 63.472 63.100 -0.299 0.000 0.766 66 P CB 0.542 32.025 31.700 -0.362 0.000 0.876 67 L N -0.805 120.312 121.223 -0.176 0.000 2.769 67 L HA 0.190 4.529 4.340 -0.001 0.000 0.240 67 L C 0.120 176.961 176.870 -0.048 0.000 1.163 67 L CA -0.214 54.581 54.840 -0.075 0.000 0.962 67 L CB -0.386 41.645 42.059 -0.047 0.000 1.258 67 L HN -0.206 nan 8.230 nan 0.000 0.513 68 S N 1.467 117.131 115.700 -0.060 0.000 3.386 68 S HA -0.143 4.326 4.470 -0.001 0.000 0.403 68 S C 0.230 174.837 174.600 0.011 0.000 0.893 68 S CA 0.556 58.740 58.200 -0.027 0.000 1.336 68 S CB -1.053 62.135 63.200 -0.020 0.000 0.925 68 S HN 0.400 nan 8.310 nan 0.000 0.589 69 R N 1.149 121.688 120.500 0.064 0.000 3.029 69 R HA 0.558 4.898 4.340 -0.001 0.000 0.239 69 R C 0.389 176.769 176.300 0.133 0.000 1.351 69 R CA -1.074 55.068 56.100 0.071 0.000 1.052 69 R CB 0.780 31.100 30.300 0.033 0.000 1.354 69 R HN 0.576 nan 8.270 nan 0.000 0.499 70 K N -0.176 120.229 120.400 0.009 0.000 2.106 70 K HA 0.297 4.616 4.320 -0.001 0.000 0.246 70 K C -0.268 176.109 176.600 -0.372 0.000 0.987 70 K CA -0.624 55.640 56.287 -0.037 0.000 0.904 70 K CB 0.796 33.280 32.500 -0.026 0.000 1.071 70 K HN 0.454 nan 8.250 nan 0.000 0.453 71 H N -0.972 117.790 119.070 -0.513 0.000 2.732 71 H HA 0.361 4.917 4.556 -0.001 0.000 0.351 71 H C -0.123 175.025 175.328 -0.299 0.000 1.090 71 H CA 1.272 56.940 56.048 -0.634 0.000 1.431 71 H CB 0.897 30.499 29.762 -0.267 0.000 1.447 71 H HN 0.818 nan 8.280 nan 0.000 0.582 72 G N 1.772 110.093 108.800 -0.797 0.000 2.782 72 G HA2 0.493 4.452 3.960 -0.001 0.000 0.304 72 G HA3 0.493 4.452 3.960 -0.001 0.000 0.304 72 G C -0.476 174.128 174.900 -0.493 0.000 1.315 72 G CA -0.488 44.334 45.100 -0.465 0.000 0.791 72 G HN 0.885 nan 8.290 nan 0.000 0.519 73 G N -0.962 107.709 108.800 -0.214 0.000 2.502 73 G HA2 0.565 4.524 3.960 -0.001 0.000 0.305 73 G HA3 0.565 4.524 3.960 -0.001 0.000 0.305 73 G C -1.210 173.639 174.900 -0.085 0.000 1.190 73 G CA -1.001 44.033 45.100 -0.109 0.000 0.933 73 G HN 0.321 nan 8.290 nan 0.000 0.503 74 P HA -0.049 nan 4.420 nan 0.000 0.220 74 P C 1.314 178.615 177.300 0.001 0.000 1.148 74 P CA 1.075 64.178 63.100 0.005 0.000 0.803 74 P CB 0.291 32.023 31.700 0.054 0.000 0.782 75 K N -0.708 119.691 120.400 -0.002 0.000 2.418 75 K HA 0.048 4.367 4.320 -0.001 0.000 0.195 75 K C 0.277 176.868 176.600 -0.015 0.000 1.035 75 K CA 0.379 56.665 56.287 -0.001 0.000 1.003 75 K CB -0.297 32.204 32.500 0.003 0.000 0.793 75 K HN 0.244 nan 8.250 nan 0.000 0.494 76 D N 1.521 121.901 120.400 -0.034 0.000 2.362 76 D HA -0.026 4.613 4.640 -0.001 0.000 0.242 76 D C 1.026 177.302 176.300 -0.041 0.000 1.132 76 D CA 0.188 54.162 54.000 -0.044 0.000 0.907 76 D CB 1.250 42.006 40.800 -0.073 0.000 1.195 76 D HN 0.069 nan 8.370 nan 0.000 0.429 77 E N 0.373 120.553 120.200 -0.034 0.000 2.208 77 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 77 E C -0.005 176.571 176.600 -0.039 0.000 0.988 77 E CA 0.632 57.016 56.400 -0.028 0.000 0.828 77 E CB 0.330 30.019 29.700 -0.019 0.000 0.763 77 E HN 0.308 nan 8.360 nan 0.000 0.478 78 E N 0.362 120.528 120.200 -0.057 0.000 2.092 78 E HA 0.262 4.612 4.350 -0.001 0.000 0.271 78 E C -1.104 175.415 176.600 -0.135 0.000 0.919 78 E CA -0.546 55.808 56.400 -0.077 0.000 0.760 78 E CB 0.590 30.249 29.700 -0.067 0.000 1.106 78 E HN 0.193 nan 8.360 nan 0.000 0.408 79 R N 1.704 122.114 120.500 -0.150 0.000 2.753 79 R HA 0.347 4.686 4.340 -0.001 0.000 0.272 79 R C -1.314 174.886 176.300 -0.167 0.000 1.034 79 R CA -0.767 55.183 56.100 -0.250 0.000 0.869 79 R CB 0.236 30.416 30.300 -0.201 0.000 1.264 79 R HN 0.484 nan 8.270 nan 0.000 0.481 80 H N 0.306 119.301 119.070 -0.125 0.000 2.707 80 H HA 0.126 4.682 4.556 0.000 0.000 0.359 80 H C 0.906 176.125 175.328 -0.183 0.000 1.113 80 H CA -0.380 55.583 56.048 -0.141 0.000 1.422 80 H CB 1.428 31.154 29.762 -0.059 0.000 1.443 80 H HN 0.315 nan 8.280 nan 0.000 0.591 81 V N 2.620 122.425 119.914 -0.181 0.000 2.380 81 V HA -0.248 3.872 4.120 -0.001 0.000 0.251 81 V C 2.327 178.393 176.094 -0.046 0.000 1.063 81 V CA 2.358 64.501 62.300 -0.262 0.000 1.055 81 V CB -0.753 30.638 31.823 -0.721 0.000 0.657 81 V HN 1.083 nan 8.190 nan 0.000 0.455 82 G N -0.672 108.140 108.800 0.021 0.000 2.776 82 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.209 82 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.209 82 G C 0.247 175.168 174.900 0.035 0.000 1.145 82 G CA 0.022 45.174 45.100 0.086 0.000 0.791 82 G HN 0.474 nan 8.290 nan 0.000 0.530 83 D N 0.767 121.179 120.400 0.021 0.000 2.435 83 D HA 0.194 4.833 4.640 -0.001 0.000 0.230 83 D C 1.094 177.449 176.300 0.092 0.000 1.215 83 D CA 0.015 54.022 54.000 0.012 0.000 0.947 83 D CB 1.094 41.784 40.800 -0.183 0.000 1.048 83 D HN 0.129 nan 8.370 nan 0.000 0.512 84 L N 1.224 122.566 121.223 0.198 0.000 2.667 84 L HA 0.226 4.565 4.340 -0.001 0.000 0.232 84 L C 1.551 178.576 176.870 0.259 0.000 1.138 84 L CA -0.191 54.783 54.840 0.223 0.000 0.921 84 L CB -0.204 42.012 42.059 0.262 0.000 1.180 84 L HN 0.537 nan 8.230 nan 0.000 0.487 85 G N 0.974 109.920 108.800 0.244 0.000 2.514 85 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.265 85 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.265 85 G C -0.209 174.816 174.900 0.209 0.000 1.150 85 G CA -0.366 44.853 45.100 0.199 0.000 0.959 85 G HN 0.282 nan 8.290 nan 0.000 0.556 86 N N -0.127 118.659 118.700 0.143 0.000 2.328 86 N HA 0.678 5.417 4.740 -0.001 0.000 0.299 86 N C -0.151 175.370 175.510 0.019 0.000 1.179 86 N CA 0.306 53.417 53.050 0.102 0.000 0.793 86 N CB 2.217 40.746 38.487 0.070 0.000 1.366 86 N HN 1.360 nan 8.380 nan 0.000 0.493 87 V N -1.841 118.055 119.914 -0.031 0.000 2.864 87 V HA 0.734 4.853 4.120 -0.001 0.000 0.314 87 V C -0.166 175.913 176.094 -0.024 0.000 1.073 87 V CA -0.525 61.687 62.300 -0.146 0.000 0.956 87 V CB 1.724 33.290 31.823 -0.429 0.000 1.023 87 V HN 0.544 nan 8.190 nan 0.000 0.435 88 T N 3.014 117.548 114.554 -0.034 0.000 2.786 88 T HA 0.766 5.115 4.350 -0.001 0.000 0.283 88 T C 0.036 174.747 174.700 0.017 0.000 0.992 88 T CA 0.118 62.227 62.100 0.016 0.000 0.954 88 T CB 1.234 70.100 68.868 -0.003 0.000 0.934 88 T HN 1.345 nan 8.240 nan 0.000 0.440 89 A N 3.537 126.402 122.820 0.075 0.000 2.301 89 A HA 0.594 4.913 4.320 -0.001 0.000 0.298 89 A C 0.419 178.021 177.584 0.029 0.000 1.185 89 A CA -0.908 51.152 52.037 0.038 0.000 0.830 89 A CB 0.114 19.145 19.000 0.052 0.000 1.112 89 A HN 0.896 nan 8.150 nan 0.000 0.508 90 D N 1.745 122.149 120.400 0.008 0.000 2.346 90 D HA 0.102 4.741 4.640 -0.001 0.000 0.249 90 D C 1.061 177.369 176.300 0.012 0.000 1.308 90 D CA 0.158 54.162 54.000 0.007 0.000 0.987 90 D CB 0.358 41.158 40.800 -0.001 0.000 1.114 90 D HN 0.496 nan 8.370 nan 0.000 0.529 91 K N -0.965 119.441 120.400 0.009 0.000 2.097 91 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 91 K C 1.055 177.660 176.600 0.008 0.000 1.049 91 K CA 1.401 57.694 56.287 0.010 0.000 0.933 91 K CB -0.334 32.170 32.500 0.007 0.000 0.717 91 K HN 0.210 nan 8.250 nan 0.000 0.442 92 D N 0.533 120.935 120.400 0.004 0.000 2.309 92 D HA -0.024 4.616 4.640 -0.001 0.000 0.212 92 D C 1.003 177.302 176.300 -0.002 0.000 0.968 92 D CA 1.500 55.500 54.000 0.000 0.000 0.882 92 D CB -0.013 40.786 40.800 -0.003 0.000 0.918 92 D HN 0.581 nan 8.370 nan 0.000 0.503 93 G N -0.199 108.602 108.800 0.001 0.000 2.142 93 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.225 93 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.225 93 G C 0.018 174.903 174.900 -0.024 0.000 1.015 93 G CA 0.100 45.198 45.100 -0.004 0.000 0.716 93 G HN 0.267 nan 8.290 nan 0.000 0.508 94 V N 0.452 120.354 119.914 -0.021 0.000 2.448 94 V HA 0.796 4.916 4.120 -0.001 0.000 0.295 94 V C 0.528 176.599 176.094 -0.038 0.000 1.025 94 V CA -0.270 62.011 62.300 -0.033 0.000 0.859 94 V CB 1.744 33.553 31.823 -0.023 0.000 0.988 94 V HN 1.180 nan 8.190 nan 0.000 0.431 95 A N 3.286 126.068 122.820 -0.064 0.000 2.253 95 A HA 0.491 4.810 4.320 -0.001 0.000 0.316 95 A C -0.086 177.446 177.584 -0.087 0.000 1.327 95 A CA -0.508 51.481 52.037 -0.080 0.000 0.917 95 A CB 0.036 18.962 19.000 -0.124 0.000 1.162 95 A HN 0.777 nan 8.150 nan 0.000 0.535 96 D N 3.224 123.588 120.400 -0.060 0.000 2.517 96 D HA 0.180 4.820 4.640 -0.001 0.000 0.220 96 D C 0.165 176.430 176.300 -0.058 0.000 1.158 96 D CA 0.309 54.285 54.000 -0.039 0.000 0.992 96 D CB 0.781 41.574 40.800 -0.011 0.000 1.058 96 D HN 0.251 nan 8.370 nan 0.000 0.516 97 V N 1.644 121.492 119.914 -0.110 0.000 2.599 97 V HA 0.080 4.200 4.120 -0.001 0.000 0.300 97 V C 0.794 176.868 176.094 -0.034 0.000 1.034 97 V CA 0.474 62.671 62.300 -0.172 0.000 1.115 97 V CB 1.165 32.786 31.823 -0.337 0.000 0.934 97 V HN 0.386 nan 8.190 nan 0.000 0.485 98 S N 5.663 121.347 115.700 -0.028 0.000 2.653 98 S HA 0.713 5.183 4.470 -0.001 0.000 0.268 98 S C -1.160 173.456 174.600 0.027 0.000 1.153 98 S CA -0.462 57.766 58.200 0.047 0.000 1.036 98 S CB 0.391 63.608 63.200 0.029 0.000 1.103 98 S HN 0.563 nan 8.310 nan 0.000 0.466 99 I N 2.842 123.450 120.570 0.064 0.000 2.913 99 I HA 0.498 4.667 4.170 -0.001 0.000 0.302 99 I C -0.789 175.385 176.117 0.095 0.000 1.246 99 I CA -0.536 60.807 61.300 0.072 0.000 1.010 99 I CB 2.462 40.524 38.000 0.103 0.000 1.259 99 I HN 0.572 nan 8.210 nan 0.000 0.434 100 E N 3.394 123.645 120.200 0.085 0.000 2.234 100 E HA 0.474 4.823 4.350 -0.001 0.000 0.266 100 E C -1.969 174.689 176.600 0.098 0.000 0.877 100 E CA -0.534 55.920 56.400 0.091 0.000 0.758 100 E CB 2.253 31.989 29.700 0.059 0.000 1.170 100 E HN 0.544 nan 8.360 nan 0.000 0.415 101 D N 1.348 121.820 120.400 0.120 0.000 2.934 101 D HA 0.292 4.932 4.640 -0.001 0.000 0.230 101 D C -0.859 175.513 176.300 0.120 0.000 1.204 101 D CA -0.397 53.675 54.000 0.119 0.000 0.873 101 D CB 1.877 42.766 40.800 0.147 0.000 1.645 101 D HN 0.197 nan 8.370 nan 0.000 0.502 102 S N 1.496 117.254 115.700 0.098 0.000 2.602 102 S HA 0.128 4.598 4.470 -0.001 0.000 0.240 102 S C 1.135 175.799 174.600 0.107 0.000 0.992 102 S CA -0.307 57.949 58.200 0.093 0.000 0.971 102 S CB 0.667 63.905 63.200 0.064 0.000 0.855 102 S HN 0.387 nan 8.310 nan 0.000 0.481 103 V N 2.030 122.025 119.914 0.134 0.000 2.492 103 V HA 0.195 4.314 4.120 -0.001 0.000 0.241 103 V C 1.112 177.378 176.094 0.287 0.000 1.041 103 V CA 0.441 62.861 62.300 0.199 0.000 1.057 103 V CB -0.284 31.619 31.823 0.133 0.000 0.711 103 V HN 0.599 nan 8.190 nan 0.000 0.468 104 I N -1.016 119.678 120.570 0.206 0.000 2.993 104 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 104 I C 0.163 176.413 176.117 0.221 0.000 1.215 104 I CA 0.619 62.054 61.300 0.225 0.000 1.393 104 I CB 0.633 38.757 38.000 0.207 0.000 1.371 104 I HN 0.138 nan 8.210 nan 0.000 0.602 105 S N 2.631 118.457 115.700 0.211 0.000 2.638 105 S HA 0.571 5.041 4.470 -0.001 0.000 0.274 105 S C -0.018 174.636 174.600 0.091 0.000 1.157 105 S CA -0.915 57.373 58.200 0.148 0.000 0.826 105 S CB 1.659 64.938 63.200 0.132 0.000 1.139 105 S HN 0.690 nan 8.310 nan 0.000 0.474 106 L N 2.196 123.459 121.223 0.068 0.000 2.700 106 L HA 0.362 4.701 4.340 -0.001 0.000 0.234 106 L C 0.321 177.206 176.870 0.024 0.000 1.156 106 L CA -0.073 54.781 54.840 0.025 0.000 0.946 106 L CB -0.236 41.845 42.059 0.038 0.000 1.216 106 L HN 0.674 nan 8.230 nan 0.000 0.493 107 S N -2.096 113.630 115.700 0.043 0.000 2.703 107 S HA 0.791 5.260 4.470 -0.001 0.000 0.273 107 S C 0.020 174.651 174.600 0.052 0.000 1.178 107 S CA -0.235 57.986 58.200 0.036 0.000 0.838 107 S CB 1.657 64.874 63.200 0.028 0.000 1.178 107 S HN 0.292 nan 8.310 nan 0.000 0.494 108 G N 1.044 109.869 108.800 0.043 0.000 2.697 108 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.240 108 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.240 108 G C -0.100 174.853 174.900 0.087 0.000 1.346 108 G CA 0.537 45.663 45.100 0.044 0.000 0.887 108 G HN 0.867 nan 8.290 nan 0.000 0.569 109 D N -0.425 120.028 120.400 0.089 0.000 2.218 109 D HA -0.044 4.595 4.640 -0.001 0.000 0.204 109 D C 1.618 178.141 176.300 0.371 0.000 0.976 109 D CA 1.682 55.788 54.000 0.177 0.000 0.853 109 D CB -0.236 40.644 40.800 0.134 0.000 0.939 109 D HN 0.684 nan 8.370 nan 0.000 0.481 110 H N -0.790 118.356 119.070 0.126 0.000 2.519 110 H HA 0.196 4.751 4.556 -0.002 0.000 0.289 110 H C 0.273 175.770 175.328 0.281 0.000 1.040 110 H CA -0.842 55.332 56.048 0.209 0.000 1.165 110 H CB 0.252 30.074 29.762 0.100 0.000 1.462 110 H HN 0.037 nan 8.280 nan 0.000 0.555 111 C N 2.273 121.739 119.300 0.277 0.000 2.596 111 C HA -0.001 4.459 4.460 -0.001 0.000 0.414 111 C C 2.026 176.993 174.990 -0.039 0.000 1.396 111 C CA -0.046 59.032 59.018 0.101 0.000 1.698 111 C CB -1.198 26.566 27.740 0.040 0.000 2.572 111 C HN 0.704 nan 8.230 nan 0.000 0.604 112 I N 4.211 124.707 120.570 -0.123 0.000 4.082 112 I HA 0.370 4.539 4.170 -0.001 0.000 0.337 112 I C 0.418 176.347 176.117 -0.315 0.000 1.352 112 I CA -0.212 60.908 61.300 -0.300 0.000 1.097 112 I CB -0.317 37.535 38.000 -0.247 0.000 1.048 112 I HN 0.467 nan 8.210 nan 0.000 0.393 113 I N 3.709 124.142 120.570 -0.228 0.000 2.752 113 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 113 I C 1.539 177.550 176.117 -0.177 0.000 1.197 113 I CA 1.541 62.725 61.300 -0.194 0.000 1.432 113 I CB 0.286 38.213 38.000 -0.122 0.000 1.359 113 I HN 0.567 nan 8.210 nan 0.000 0.571 114 G N 4.807 113.513 108.800 -0.157 0.000 2.179 114 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 114 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 114 G C 0.463 175.283 174.900 -0.134 0.000 0.977 114 G CA -0.154 44.874 45.100 -0.119 0.000 0.641 114 G HN 0.619 nan 8.290 nan 0.000 0.533 115 R N -0.625 119.752 120.500 -0.204 0.000 2.740 115 R HA 0.718 5.057 4.340 -0.001 0.000 0.223 115 R C -0.413 175.805 176.300 -0.137 0.000 1.362 115 R CA -0.233 55.743 56.100 -0.205 0.000 1.069 115 R CB 0.501 30.569 30.300 -0.387 0.000 1.739 115 R HN 0.118 nan 8.270 nan 0.000 0.533 116 T N 1.496 115.996 114.554 -0.090 0.000 2.807 116 T HA 0.348 4.697 4.350 -0.001 0.000 0.279 116 T C -1.145 173.530 174.700 -0.042 0.000 0.993 116 T CA -0.600 61.469 62.100 -0.052 0.000 0.970 116 T CB 1.270 70.129 68.868 -0.015 0.000 0.950 116 T HN 0.158 nan 8.240 nan 0.000 0.441 117 L N 4.962 126.146 121.223 -0.065 0.000 2.295 117 L HA 0.776 5.116 4.340 -0.001 0.000 0.285 117 L C -1.074 175.725 176.870 -0.118 0.000 1.035 117 L CA -0.305 54.481 54.840 -0.090 0.000 0.806 117 L CB 1.063 43.097 42.059 -0.041 0.000 1.214 117 L HN 0.432 nan 8.230 nan 0.000 0.426 118 V N 5.468 125.286 119.914 -0.160 0.000 2.656 118 V HA 0.512 4.631 4.120 -0.001 0.000 0.307 118 V C -0.661 175.329 176.094 -0.173 0.000 1.051 118 V CA -0.798 61.362 62.300 -0.233 0.000 0.893 118 V CB 1.985 33.519 31.823 -0.482 0.000 0.999 118 V HN 0.580 nan 8.190 nan 0.000 0.426 119 V N 4.759 124.608 119.914 -0.108 0.000 2.435 119 V HA 0.559 4.678 4.120 -0.001 0.000 0.290 119 V C -0.314 175.730 176.094 -0.083 0.000 1.030 119 V CA -0.218 62.099 62.300 0.027 0.000 0.881 119 V CB 1.239 33.131 31.823 0.115 0.000 0.983 119 V HN 0.903 nan 8.190 nan 0.000 0.445 120 H N 3.720 122.870 119.070 0.133 0.000 2.508 120 H HA 0.294 4.849 4.556 -0.001 0.000 0.344 120 H C 0.667 176.141 175.328 0.242 0.000 1.192 120 H CA 0.030 56.175 56.048 0.162 0.000 1.290 120 H CB 1.926 31.799 29.762 0.186 0.000 1.571 120 H HN 0.827 nan 8.280 nan 0.000 0.555 121 E N 1.136 121.544 120.200 0.347 0.000 2.072 121 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 121 E C -0.277 176.469 176.600 0.243 0.000 0.985 121 E CA 1.076 57.645 56.400 0.282 0.000 0.801 121 E CB 0.392 30.199 29.700 0.179 0.000 0.750 121 E HN 0.449 nan 8.360 nan 0.000 0.452 122 K N -0.598 119.897 120.400 0.158 0.000 2.312 122 K HA 0.594 4.914 4.320 -0.001 0.000 0.236 122 K C -0.748 175.845 176.600 -0.012 0.000 1.079 122 K CA -0.650 55.644 56.287 0.012 0.000 0.900 122 K CB 1.282 33.795 32.500 0.022 0.000 1.297 122 K HN 0.020 nan 8.250 nan 0.000 0.498 123 A N 1.016 123.808 122.820 -0.048 0.000 2.371 123 A HA 0.087 4.407 4.320 -0.001 0.000 0.257 123 A C -0.466 177.148 177.584 0.049 0.000 1.089 123 A CA -0.143 51.886 52.037 -0.014 0.000 0.794 123 A CB 0.179 19.160 19.000 -0.031 0.000 1.029 123 A HN 0.652 nan 8.150 nan 0.000 0.488 124 D N 1.002 121.466 120.400 0.106 0.000 2.343 124 D HA 0.134 4.773 4.640 -0.001 0.000 0.255 124 D C 0.169 176.549 176.300 0.134 0.000 1.187 124 D CA -0.118 53.988 54.000 0.176 0.000 0.875 124 D CB 0.945 41.943 40.800 0.329 0.000 1.136 124 D HN 0.512 nan 8.370 nan 0.000 0.469 125 D N 3.651 124.116 120.400 0.108 0.000 2.336 125 D HA -0.050 4.589 4.640 -0.001 0.000 0.229 125 D C 1.133 177.490 176.300 0.095 0.000 1.061 125 D CA -0.148 53.898 54.000 0.077 0.000 0.875 125 D CB -0.574 40.254 40.800 0.045 0.000 0.904 125 D HN 0.549 nan 8.370 nan 0.000 0.525 126 L N -1.088 120.232 121.223 0.161 0.000 3.843 126 L HA -0.229 4.110 4.340 -0.001 0.000 0.411 126 L C 1.299 178.224 176.870 0.091 0.000 1.205 126 L CA 0.227 55.139 54.840 0.120 0.000 0.945 126 L CB -2.259 39.828 42.059 0.047 0.000 1.929 126 L HN 0.435 nan 8.230 nan 0.000 0.934 127 G N -0.707 108.199 108.800 0.176 0.000 2.159 127 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.256 127 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.256 127 G C 0.620 175.545 174.900 0.043 0.000 0.977 127 G CA 0.565 45.727 45.100 0.104 0.000 0.652 127 G HN 0.522 nan 8.290 nan 0.000 0.531 128 K N 0.125 120.548 120.400 0.039 0.000 2.399 128 K HA 0.313 4.632 4.320 -0.001 0.000 0.204 128 K C 2.065 178.676 176.600 0.018 0.000 1.023 128 K CA 0.319 56.619 56.287 0.021 0.000 1.127 128 K CB 0.726 33.236 32.500 0.017 0.000 0.856 128 K HN 0.264 nan 8.250 nan 0.000 0.514 129 G N 0.688 109.500 108.800 0.020 0.000 2.744 129 G HA2 0.002 3.961 3.960 -0.001 0.000 0.211 129 G HA3 0.002 3.961 3.960 -0.001 0.000 0.211 129 G C 1.006 175.909 174.900 0.006 0.000 1.143 129 G CA 0.428 45.535 45.100 0.012 0.000 0.788 129 G HN 0.381 nan 8.290 nan 0.000 0.534 130 G N 0.098 108.901 108.800 0.006 0.000 2.179 130 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.257 130 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.257 130 G C 0.070 174.970 174.900 0.000 0.000 1.010 130 G CA 0.563 45.665 45.100 0.003 0.000 0.736 130 G HN 1.143 nan 8.290 nan 0.000 0.513 131 N N -1.395 117.304 118.700 -0.001 0.000 2.357 131 N HA 0.439 5.178 4.740 -0.001 0.000 0.284 131 N C 0.499 176.004 175.510 -0.008 0.000 1.236 131 N CA -0.543 52.504 53.050 -0.005 0.000 0.774 131 N CB 0.957 39.441 38.487 -0.006 0.000 1.534 131 N HN 0.064 nan 8.380 nan 0.000 0.478 132 E N -0.196 119.998 120.200 -0.010 0.000 2.097 132 E HA -0.292 4.057 4.350 -0.001 0.000 0.196 132 E C 0.660 177.246 176.600 -0.024 0.000 1.000 132 E CA 1.493 57.885 56.400 -0.013 0.000 0.804 132 E CB 0.168 29.861 29.700 -0.012 0.000 0.740 132 E HN 0.686 nan 8.360 nan 0.000 0.454 133 E N 0.184 120.366 120.200 -0.030 0.000 2.085 133 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 133 E C 1.948 178.506 176.600 -0.069 0.000 0.994 133 E CA 1.381 57.750 56.400 -0.051 0.000 0.801 133 E CB -0.437 29.237 29.700 -0.043 0.000 0.743 133 E HN 0.111 nan 8.360 nan 0.000 0.453 134 S N -0.899 114.776 115.700 -0.041 0.000 2.387 134 S HA -0.212 4.257 4.470 -0.001 0.000 0.230 134 S C 1.986 176.576 174.600 -0.016 0.000 1.035 134 S CA 2.317 60.500 58.200 -0.028 0.000 1.014 134 S CB -0.804 62.398 63.200 0.004 0.000 0.836 134 S HN 0.595 nan 8.310 nan 0.000 0.466 135 T N -1.836 112.713 114.554 -0.009 0.000 3.085 135 T HA 0.171 4.520 4.350 -0.001 0.000 0.263 135 T C 1.482 176.196 174.700 0.023 0.000 1.127 135 T CA 0.585 62.697 62.100 0.019 0.000 1.103 135 T CB -0.099 68.775 68.868 0.009 0.000 0.921 135 T HN 0.478 nan 8.240 nan 0.000 0.510 136 K N 0.959 121.323 120.400 -0.060 0.000 2.216 136 K HA 0.116 4.436 4.320 -0.001 0.000 0.207 136 K C 2.245 178.638 176.600 -0.344 0.000 1.041 136 K CA 1.219 57.443 56.287 -0.105 0.000 0.966 136 K CB 0.191 32.618 32.500 -0.121 0.000 0.955 136 K HN 0.450 nan 8.250 nan 0.000 0.468 137 T N -2.975 111.311 114.554 -0.447 0.000 3.040 137 T HA 0.244 4.593 4.350 -0.001 0.000 0.266 137 T C 1.183 175.514 174.700 -0.615 0.000 1.005 137 T CA 0.326 62.072 62.100 -0.591 0.000 0.906 137 T CB 0.974 69.642 68.868 -0.332 0.000 1.082 137 T HN 0.358 nan 8.240 nan 0.000 0.531 138 G N 2.683 111.181 108.800 -0.503 0.000 2.153 138 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.252 138 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.252 138 G C 0.433 175.293 174.900 -0.067 0.000 0.994 138 G CA 0.101 45.102 45.100 -0.165 0.000 0.698 138 G HN 0.603 nan 8.290 nan 0.000 0.521 139 N N -2.240 116.399 118.700 -0.102 0.000 2.714 139 N HA -0.286 4.453 4.740 -0.001 0.000 0.250 139 N C 1.479 176.966 175.510 -0.037 0.000 1.117 139 N CA 1.483 54.502 53.050 -0.052 0.000 0.719 139 N CB -1.335 37.140 38.487 -0.020 0.000 1.081 139 N HN 1.567 nan 8.380 nan 0.000 0.557 140 A N 0.021 122.793 122.820 -0.080 0.000 2.239 140 A HA 0.396 4.715 4.320 -0.001 0.000 0.209 140 A C 1.595 179.189 177.584 0.017 0.000 1.171 140 A CA 1.862 53.863 52.037 -0.060 0.000 0.768 140 A CB -0.254 18.652 19.000 -0.157 0.000 0.790 140 A HN 1.163 nan 8.150 nan 0.000 0.478 141 G N -0.828 107.989 108.800 0.029 0.000 2.512 141 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.240 141 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.240 141 G C 0.341 175.384 174.900 0.239 0.000 1.246 141 G CA 0.093 45.262 45.100 0.115 0.000 0.919 141 G HN 1.358 nan 8.290 nan 0.000 0.577 142 S N 0.156 115.978 115.700 0.204 0.000 2.560 142 S HA 0.430 4.900 4.470 -0.001 0.000 0.284 142 S C 0.876 175.593 174.600 0.196 0.000 1.327 142 S CA 0.371 58.675 58.200 0.175 0.000 1.055 142 S CB 0.133 63.399 63.200 0.109 0.000 0.868 142 S HN 0.636 nan 8.310 nan 0.000 0.506 143 R N 4.696 125.243 120.500 0.080 0.000 2.220 143 R HA 0.261 4.601 4.340 -0.001 0.000 0.340 143 R C 0.777 177.038 176.300 -0.066 0.000 1.076 143 R CA -0.227 55.813 56.100 -0.100 0.000 0.920 143 R CB 0.276 30.481 30.300 -0.158 0.000 1.062 143 R HN 0.669 nan 8.270 nan 0.000 0.469 144 L N 1.397 122.584 121.223 -0.061 0.000 2.209 144 L HA 0.167 4.506 4.340 -0.001 0.000 0.207 144 L C 0.839 177.677 176.870 -0.053 0.000 1.094 144 L CA 0.554 55.375 54.840 -0.033 0.000 0.790 144 L CB 0.026 42.074 42.059 -0.019 0.000 0.932 144 L HN 0.617 nan 8.230 nan 0.000 0.447 145 A N -1.012 121.760 122.820 -0.079 0.000 2.605 145 A HA 0.604 4.923 4.320 -0.001 0.000 0.294 145 A C -1.161 176.370 177.584 -0.089 0.000 1.062 145 A CA -0.585 51.413 52.037 -0.067 0.000 0.682 145 A CB 1.168 20.140 19.000 -0.045 0.000 1.278 145 A HN 0.216 nan 8.150 nan 0.000 0.410 146 c N -0.806 117.749 118.600 -0.074 0.000 3.321 146 c HA 1.067 5.636 4.570 -0.001 0.000 0.329 146 c C 0.110 174.171 174.090 -0.048 0.000 1.394 146 c CA -0.065 56.215 56.329 -0.082 0.000 1.291 146 c CB 1.225 43.664 42.510 -0.119 0.000 1.606 146 c HN 2.489 nan 8.230 nan 0.000 0.463 147 G N -0.160 108.615 108.800 -0.042 0.000 2.646 147 G HA2 0.617 4.576 3.960 -0.001 0.000 0.291 147 G HA3 0.617 4.576 3.960 -0.001 0.000 0.291 147 G C -1.676 173.202 174.900 -0.037 0.000 1.445 147 G CA -0.497 44.586 45.100 -0.030 0.000 0.814 147 G HN 1.245 nan 8.290 nan 0.000 0.495 148 V N 1.200 121.091 119.914 -0.038 0.000 2.583 148 V HA 0.300 4.419 4.120 -0.001 0.000 0.287 148 V C 0.558 176.610 176.094 -0.070 0.000 1.051 148 V CA -0.332 61.936 62.300 -0.054 0.000 1.010 148 V CB 1.296 33.093 31.823 -0.043 0.000 0.988 148 V HN 0.537 nan 8.190 nan 0.000 0.478 149 I N 4.389 124.888 120.570 -0.118 0.000 2.379 149 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 149 I C 0.920 176.952 176.117 -0.143 0.000 1.063 149 I CA 0.617 61.813 61.300 -0.173 0.000 1.351 149 I CB 0.586 38.389 38.000 -0.327 0.000 1.410 149 I HN 0.753 nan 8.210 nan 0.000 0.505 150 G N 6.382 115.124 108.800 -0.098 0.000 2.537 150 G HA2 0.685 4.644 3.960 -0.001 0.000 0.308 150 G HA3 0.685 4.644 3.960 -0.001 0.000 0.308 150 G C -0.613 174.255 174.900 -0.053 0.000 1.237 150 G CA -0.833 44.226 45.100 -0.069 0.000 0.968 150 G HN 0.440 nan 8.290 nan 0.000 0.481 151 I N 1.160 121.707 120.570 -0.039 0.000 2.556 151 I HA 0.365 4.534 4.170 -0.001 0.000 0.284 151 I C 0.925 177.038 176.117 -0.007 0.000 1.114 151 I CA 0.078 61.366 61.300 -0.021 0.000 1.418 151 I CB 1.192 39.183 38.000 -0.016 0.000 1.394 151 I HN 0.513 nan 8.210 nan 0.000 0.552 152 A N 6.082 128.906 122.820 0.007 0.000 2.322 152 A HA 0.489 4.808 4.320 -0.001 0.000 0.327 152 A C -0.297 177.300 177.584 0.022 0.000 1.134 152 A CA -0.567 51.478 52.037 0.013 0.000 0.831 152 A CB 1.250 20.261 19.000 0.018 0.000 1.288 152 A HN 0.723 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.814 119.800 0.023 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481