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 1hl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG 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 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N 0.562 115.157 114.554 0.068 0.000 2.868 2 T HA 0.760 5.111 4.350 0.000 0.000 0.306 2 T C -1.428 173.331 174.700 0.099 0.000 1.224 2 T CA -0.513 61.627 62.100 0.067 0.000 1.012 2 T CB 1.492 70.388 68.868 0.046 0.000 1.221 2 T HN 0.762 nan 8.240 nan 0.000 0.499 3 K N 1.155 121.610 120.400 0.091 0.000 2.469 3 K HA 0.840 5.160 4.320 0.000 0.000 0.254 3 K C -1.126 175.526 176.600 0.088 0.000 0.939 3 K CA -1.083 55.278 56.287 0.124 0.000 0.812 3 K CB 2.429 35.001 32.500 0.120 0.000 1.301 3 K HN 0.864 nan 8.250 nan 0.000 0.433 4 A N 1.020 123.915 122.820 0.125 0.000 2.569 4 A HA 0.846 5.166 4.320 0.000 0.000 0.290 4 A C -1.699 175.994 177.584 0.182 0.000 1.136 4 A CA -0.712 51.370 52.037 0.076 0.000 0.710 4 A CB 2.059 21.009 19.000 -0.084 0.000 1.303 4 A HN 0.395 nan 8.150 nan 0.000 0.413 5 V N -0.999 118.993 119.914 0.129 0.000 3.178 5 V HA 0.695 4.815 4.120 0.000 0.000 0.302 5 V C -1.541 174.627 176.094 0.123 0.000 1.262 5 V CA -0.213 62.164 62.300 0.127 0.000 1.030 5 V CB 1.881 33.712 31.823 0.013 0.000 1.074 5 V HN 1.827 nan 8.190 nan 0.000 0.438 6 C N 4.769 124.143 119.300 0.123 0.000 2.551 6 C HA 0.783 5.243 4.460 0.000 0.000 0.332 6 C C -0.978 174.032 174.990 0.034 0.000 1.139 6 C CA -0.311 58.763 59.018 0.094 0.000 1.328 6 C CB 0.844 28.703 27.740 0.200 0.000 1.903 6 C HN 0.826 nan 8.230 nan 0.000 0.459 7 V N 7.328 127.248 119.914 0.011 0.000 2.350 7 V HA 0.394 4.515 4.120 0.000 0.000 0.276 7 V C 0.019 176.112 176.094 -0.002 0.000 1.028 7 V CA -0.201 62.097 62.300 -0.004 0.000 0.860 7 V CB 1.295 33.111 31.823 -0.011 0.000 0.990 7 V HN 0.750 nan 8.190 nan 0.000 0.453 8 L N 6.264 127.487 121.223 -0.001 0.000 2.276 8 L HA 0.573 4.913 4.340 0.000 0.000 0.286 8 L C 0.121 176.981 176.870 -0.017 0.000 1.061 8 L CA -0.095 54.743 54.840 -0.004 0.000 0.807 8 L CB 0.875 42.942 42.059 0.013 0.000 1.177 8 L HN 0.572 nan 8.230 nan 0.000 0.429 9 K N 1.508 121.894 120.400 -0.023 0.000 2.482 9 K HA 0.841 5.161 4.320 0.000 0.000 0.257 9 K C -0.360 176.222 176.600 -0.031 0.000 0.969 9 K CA -0.748 55.524 56.287 -0.025 0.000 0.842 9 K CB 2.648 35.135 32.500 -0.021 0.000 1.359 9 K HN 0.678 nan 8.250 nan 0.000 0.441 10 G N -0.255 108.528 108.800 -0.029 0.000 2.815 10 G HA2 0.144 4.104 3.960 0.000 0.000 0.305 10 G HA3 0.144 4.104 3.960 0.000 0.000 0.305 10 G C -0.722 174.165 174.900 -0.022 0.000 1.277 10 G CA -0.399 44.683 45.100 -0.030 0.000 0.795 10 G HN 0.510 nan 8.290 nan 0.000 0.528 11 D N -0.327 120.062 120.400 -0.019 0.000 2.333 11 D HA 0.180 4.820 4.640 0.000 0.000 0.208 11 D C 1.381 177.675 176.300 -0.010 0.000 0.984 11 D CA 1.069 55.061 54.000 -0.012 0.000 0.873 11 D CB 0.792 41.587 40.800 -0.008 0.000 0.935 11 D HN 0.433 nan 8.370 nan 0.000 0.521 12 G N 0.812 109.605 108.800 -0.013 0.000 3.135 12 G HA2 0.311 4.271 3.960 0.000 0.000 0.159 12 G HA3 0.311 4.271 3.960 0.000 0.000 0.159 12 G C -1.741 173.149 174.900 -0.016 0.000 1.244 12 G CA -0.479 44.614 45.100 -0.011 0.000 0.965 12 G HN -0.114 nan 8.290 nan 0.000 0.599 13 P HA 0.154 nan 4.420 nan 0.000 0.245 13 P C 0.116 177.397 177.300 -0.032 0.000 1.206 13 P CA 0.082 63.170 63.100 -0.021 0.000 0.781 13 P CB 0.286 31.975 31.700 -0.018 0.000 0.994 14 V N 2.436 122.326 119.914 -0.039 0.000 2.508 14 V HA 0.119 4.239 4.120 0.000 0.000 0.281 14 V C 0.358 176.426 176.094 -0.043 0.000 1.041 14 V CA 0.238 62.505 62.300 -0.054 0.000 1.016 14 V CB 0.180 31.961 31.823 -0.071 0.000 0.984 14 V HN 0.250 nan 8.190 nan 0.000 0.478 15 Q N 3.622 123.396 119.800 -0.043 0.000 2.377 15 Q HA 0.850 5.190 4.340 0.000 0.000 0.279 15 Q C -0.380 175.600 176.000 -0.034 0.000 1.049 15 Q CA -0.925 54.858 55.803 -0.033 0.000 0.825 15 Q CB 2.762 31.484 28.738 -0.027 0.000 1.401 15 Q HN 0.787 nan 8.270 nan 0.000 0.404 16 G N 0.647 109.431 108.800 -0.026 0.000 2.600 16 G HA2 0.700 4.660 3.960 0.000 0.000 0.293 16 G HA3 0.700 4.660 3.960 0.000 0.000 0.293 16 G C -1.752 173.132 174.900 -0.027 0.000 1.408 16 G CA -0.730 44.353 45.100 -0.029 0.000 0.782 16 G HN 0.497 nan 8.290 nan 0.000 0.482 17 I N 0.681 121.223 120.570 -0.046 0.000 2.534 17 I HA 0.427 4.597 4.170 0.000 0.000 0.288 17 I C -1.053 174.991 176.117 -0.122 0.000 1.077 17 I CA -0.763 60.497 61.300 -0.068 0.000 1.051 17 I CB 2.159 40.114 38.000 -0.075 0.000 1.234 17 I HN 0.147 nan 8.210 nan 0.000 0.425 18 I N 5.018 125.507 120.570 -0.135 0.000 2.498 18 I HA 0.373 4.543 4.170 0.000 0.000 0.290 18 I C -0.609 175.247 176.117 -0.435 0.000 1.032 18 I CA -0.679 60.454 61.300 -0.278 0.000 1.073 18 I CB 1.800 39.715 38.000 -0.141 0.000 1.251 18 I HN 0.578 nan 8.210 nan 0.000 0.426 19 N N 5.368 123.566 118.700 -0.836 0.000 2.417 19 N HA 0.693 5.433 4.740 0.000 0.000 0.300 19 N C -1.359 173.559 175.510 -0.987 0.000 1.102 19 N CA -0.350 52.136 53.050 -0.940 0.000 0.886 19 N CB 1.665 39.123 38.487 -1.715 0.000 1.203 19 N HN 0.233 nan 8.380 nan 0.000 0.496 20 F N 0.154 119.920 119.950 -0.308 0.000 2.540 20 F HA 0.442 4.969 4.527 0.000 0.000 0.317 20 F C 0.055 175.940 175.800 0.142 0.000 1.104 20 F CA -0.739 57.258 58.000 -0.005 0.000 0.913 20 F CB 1.954 40.961 39.000 0.010 0.000 1.170 20 F HN 0.348 nan 8.300 nan 0.000 0.450 21 E N 2.387 122.879 120.200 0.486 0.000 2.290 21 E HA 0.337 4.687 4.350 0.000 0.000 0.274 21 E C -1.806 174.950 176.600 0.259 0.000 0.889 21 E CA -0.710 55.915 56.400 0.374 0.000 0.760 21 E CB 2.112 32.076 29.700 0.439 0.000 1.206 21 E HN 0.733 nan 8.360 nan 0.000 0.419 22 Q N 4.149 124.057 119.800 0.182 0.000 2.290 22 Q HA 0.278 4.618 4.340 0.000 0.000 0.269 22 Q C -0.147 175.909 176.000 0.093 0.000 1.016 22 Q CA -0.396 55.486 55.803 0.131 0.000 0.754 22 Q CB 1.340 30.149 28.738 0.119 0.000 1.247 22 Q HN 0.561 nan 8.270 nan 0.000 0.451 23 K N 1.772 122.217 120.400 0.074 0.000 2.116 23 K HA 0.033 4.353 4.320 0.000 0.000 0.203 23 K C -0.179 176.447 176.600 0.042 0.000 1.052 23 K CA 0.987 57.306 56.287 0.052 0.000 0.952 23 K CB 0.443 32.965 32.500 0.038 0.000 0.729 23 K HN 0.539 nan 8.250 nan 0.000 0.446 24 E N 0.162 120.387 120.200 0.042 0.000 2.317 24 E HA 0.148 4.498 4.350 0.000 0.000 0.270 24 E C -1.354 175.265 176.600 0.032 0.000 0.885 24 E CA -0.459 55.960 56.400 0.032 0.000 0.760 24 E CB 2.264 31.979 29.700 0.025 0.000 1.227 24 E HN -0.119 nan 8.360 nan 0.000 0.434 25 S N 1.715 117.430 115.700 0.025 0.000 2.626 25 S HA -0.119 4.351 4.470 0.000 0.000 0.303 25 S C 0.778 175.389 174.600 0.017 0.000 1.256 25 S CA 1.181 59.394 58.200 0.021 0.000 1.069 25 S CB -0.421 62.787 63.200 0.013 0.000 0.807 25 S HN 0.827 nan 8.310 nan 0.000 0.500 26 N N 1.264 119.975 118.700 0.018 0.000 2.815 26 N HA -0.172 4.568 4.740 0.000 0.000 0.247 26 N C 0.404 175.927 175.510 0.022 0.000 1.030 26 N CA 0.559 53.615 53.050 0.010 0.000 0.881 26 N CB -1.198 37.281 38.487 -0.013 0.000 1.134 26 N HN 0.738 nan 8.380 nan 0.000 0.582 27 G N 0.101 108.921 108.800 0.034 0.000 2.580 27 G HA2 0.483 4.443 3.960 0.000 0.000 0.278 27 G HA3 0.483 4.443 3.960 0.000 0.000 0.278 27 G C -2.525 172.410 174.900 0.058 0.000 1.212 27 G CA -0.693 44.431 45.100 0.039 0.000 0.939 27 G HN -0.017 nan 8.290 nan 0.000 0.513 28 P HA 0.229 nan 4.420 nan 0.000 0.269 28 P C -0.490 176.873 177.300 0.105 0.000 1.209 28 P CA -0.292 62.854 63.100 0.078 0.000 0.776 28 P CB 1.021 32.758 31.700 0.062 0.000 0.876 29 V N 3.551 123.549 119.914 0.140 0.000 2.398 29 V HA 0.274 4.394 4.120 0.000 0.000 0.286 29 V C 0.400 176.620 176.094 0.209 0.000 1.026 29 V CA -0.556 61.861 62.300 0.196 0.000 0.868 29 V CB 1.223 33.193 31.823 0.245 0.000 0.982 29 V HN 0.404 nan 8.190 nan 0.000 0.443 30 K N 3.073 123.616 120.400 0.238 0.000 2.201 30 K HA 0.609 4.929 4.320 0.000 0.000 0.278 30 K C -0.794 176.031 176.600 0.374 0.000 1.027 30 K CA -0.411 56.026 56.287 0.251 0.000 0.909 30 K CB 2.067 34.667 32.500 0.166 0.000 1.062 30 K HN 0.505 nan 8.250 nan 0.000 0.465 31 V N 5.244 125.321 119.914 0.271 0.000 2.407 31 V HA 0.701 4.821 4.120 0.000 0.000 0.291 31 V C -1.872 174.331 176.094 0.183 0.000 1.018 31 V CA -0.391 61.939 62.300 0.050 0.000 0.842 31 V CB 0.274 31.995 31.823 -0.170 0.000 0.996 31 V HN 0.893 nan 8.190 nan 0.000 0.426 32 W N 5.114 126.293 121.300 -0.203 0.000 3.213 32 W HA 0.971 5.631 4.660 0.000 0.000 0.318 32 W C -0.428 176.017 176.519 -0.123 0.000 1.248 32 W CA -0.111 57.157 57.345 -0.129 0.000 1.187 32 W CB 0.946 30.357 29.460 -0.082 0.000 1.403 32 W HN 1.117 nan 8.180 nan 0.000 0.556 33 G N 0.495 109.265 108.800 -0.050 0.000 2.404 33 G HA2 0.449 4.409 3.960 0.000 0.000 0.253 33 G HA3 0.449 4.409 3.960 0.000 0.000 0.253 33 G C -1.636 173.232 174.900 -0.054 0.000 1.253 33 G CA -0.219 44.795 45.100 -0.143 0.000 0.917 33 G HN 1.072 nan 8.290 nan 0.000 0.480 34 S N -0.937 114.719 115.700 -0.073 0.000 2.540 34 S HA 0.772 5.242 4.470 0.000 0.000 0.275 34 S C -1.221 173.338 174.600 -0.068 0.000 1.123 34 S CA -0.644 57.520 58.200 -0.059 0.000 0.907 34 S CB 1.045 64.226 63.200 -0.032 0.000 1.081 34 S HN 0.701 nan 8.310 nan 0.000 0.476 35 I N 4.275 124.797 120.570 -0.079 0.000 2.498 35 I HA 0.498 4.668 4.170 0.000 0.000 0.290 35 I C -0.353 175.719 176.117 -0.076 0.000 1.032 35 I CA -0.810 60.444 61.300 -0.076 0.000 1.073 35 I CB 2.228 40.170 38.000 -0.097 0.000 1.251 35 I HN 0.636 nan 8.210 nan 0.000 0.426 36 K N 2.809 123.170 120.400 -0.064 0.000 2.352 36 K HA 0.838 5.158 4.320 0.000 0.000 0.240 36 K C 0.527 177.088 176.600 -0.066 0.000 1.017 36 K CA -0.486 55.766 56.287 -0.058 0.000 0.851 36 K CB 1.948 34.424 32.500 -0.039 0.000 1.261 36 K HN 0.739 nan 8.250 nan 0.000 0.451 37 G N 0.088 108.854 108.800 -0.056 0.000 2.141 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 37 G C -0.260 174.596 174.900 -0.073 0.000 0.982 37 G CA 0.189 45.258 45.100 -0.052 0.000 0.662 37 G HN 0.356 nan 8.290 nan 0.000 0.527 38 L N 1.375 122.532 121.223 -0.110 0.000 2.399 38 L HA 0.598 4.938 4.340 0.000 0.000 0.265 38 L C 1.516 178.363 176.870 -0.037 0.000 1.089 38 L CA -0.317 54.414 54.840 -0.182 0.000 0.802 38 L CB 1.104 42.930 42.059 -0.387 0.000 1.180 38 L HN 0.333 nan 8.230 nan 0.000 0.454 39 T N -1.754 112.842 114.554 0.071 0.000 2.918 39 T HA 0.091 4.441 4.350 0.000 0.000 0.302 39 T C 0.020 174.857 174.700 0.228 0.000 1.045 39 T CA -0.752 61.441 62.100 0.155 0.000 1.114 39 T CB 0.863 69.835 68.868 0.174 0.000 0.965 39 T HN 0.624 nan 8.240 nan 0.000 0.540 40 E N 1.173 121.443 120.200 0.117 0.000 2.465 40 E HA 0.387 4.737 4.350 0.000 0.000 0.260 40 E C 0.767 177.419 176.600 0.086 0.000 0.980 40 E CA 0.785 57.239 56.400 0.090 0.000 0.927 40 E CB -0.501 29.226 29.700 0.045 0.000 0.934 40 E HN 1.119 nan 8.360 nan 0.000 0.459 41 G N 2.394 111.240 108.800 0.076 0.000 2.318 41 G HA2 -0.097 3.863 3.960 0.000 0.000 0.367 41 G HA3 -0.097 3.863 3.960 0.000 0.000 0.367 41 G C -1.553 173.335 174.900 -0.020 0.000 1.260 41 G CA -0.695 44.407 45.100 0.003 0.000 1.055 41 G HN 0.441 nan 8.290 nan 0.000 0.484 42 L N 1.760 122.906 121.223 -0.128 0.000 2.350 42 L HA 0.631 4.971 4.340 0.000 0.000 0.275 42 L C 0.348 177.003 176.870 -0.359 0.000 1.099 42 L CA -0.386 54.381 54.840 -0.121 0.000 0.808 42 L CB 0.835 42.852 42.059 -0.070 0.000 1.149 42 L HN 0.632 nan 8.230 nan 0.000 0.442 43 H N 1.361 120.447 119.070 0.026 0.000 2.759 43 H HA 0.366 4.922 4.556 0.000 0.000 0.354 43 H C 0.029 175.407 175.328 0.084 0.000 1.074 43 H CA -0.694 55.391 56.048 0.062 0.000 1.226 43 H CB 1.920 31.712 29.762 0.049 0.000 1.648 43 H HN 0.732 nan 8.280 nan 0.000 0.529 44 G N 1.356 110.273 108.800 0.194 0.000 2.544 44 G HA2 0.249 4.209 3.960 0.000 0.000 0.242 44 G HA3 0.249 4.209 3.960 0.000 0.000 0.242 44 G C -1.081 173.867 174.900 0.080 0.000 1.247 44 G CA 0.084 45.231 45.100 0.079 0.000 0.840 44 G HN 0.377 nan 8.290 nan 0.000 0.578 45 F N 1.562 121.261 119.950 -0.419 0.000 2.730 45 F HA 0.509 5.036 4.527 0.000 0.000 0.335 45 F C -0.546 175.105 175.800 -0.248 0.000 1.212 45 F CA -0.860 57.007 58.000 -0.221 0.000 1.016 45 F CB 1.203 40.177 39.000 -0.043 0.000 1.290 45 F HN 0.642 nan 8.300 nan 0.000 0.495 46 H N 2.871 121.919 119.070 -0.037 0.000 2.980 46 H HA 0.651 5.207 4.556 0.000 0.000 0.367 46 H C -1.347 173.929 175.328 -0.086 0.000 1.206 46 H CA -1.444 54.537 56.048 -0.111 0.000 1.126 46 H CB 2.230 31.859 29.762 -0.221 0.000 1.838 46 H HN 0.253 nan 8.280 nan 0.000 0.552 47 V N 2.823 122.768 119.914 0.053 0.000 2.385 47 V HA 0.107 4.227 4.120 0.000 0.000 0.269 47 V C 0.215 176.370 176.094 0.102 0.000 1.043 47 V CA -0.361 61.978 62.300 0.064 0.000 0.906 47 V CB 0.135 31.980 31.823 0.037 0.000 0.995 47 V HN 0.699 nan 8.190 nan 0.000 0.467 48 H N 2.681 121.753 119.070 0.004 0.000 2.495 48 H HA 0.226 4.782 4.556 0.000 0.000 0.350 48 H C 0.873 176.133 175.328 -0.114 0.000 1.202 48 H CA -0.415 55.647 56.048 0.023 0.000 1.322 48 H CB 2.184 31.986 29.762 0.067 0.000 1.544 48 H HN 0.726 nan 8.280 nan 0.000 0.565 49 E N 1.585 121.704 120.200 -0.134 0.000 2.051 49 E HA -0.106 4.244 4.350 0.000 0.000 0.192 49 E C -0.436 175.807 176.600 -0.595 0.000 0.991 49 E CA 1.027 57.143 56.400 -0.474 0.000 0.799 49 E CB 0.260 29.437 29.700 -0.873 0.000 0.748 49 E HN 0.241 nan 8.360 nan 0.000 0.449 50 F N -0.633 119.323 119.950 0.009 0.000 2.443 50 F HA 0.413 4.940 4.527 0.000 0.000 0.335 50 F C 0.963 176.739 175.800 -0.040 0.000 1.104 50 F CA -0.837 57.147 58.000 -0.027 0.000 1.013 50 F CB 1.741 40.739 39.000 -0.003 0.000 1.136 50 F HN -0.135 nan 8.300 nan 0.000 0.470 51 G N 1.256 110.133 108.800 0.129 0.000 3.581 51 G HA2 0.099 4.059 3.960 0.000 0.000 0.255 51 G HA3 0.099 4.059 3.960 0.000 0.000 0.255 51 G C -0.755 174.175 174.900 0.049 0.000 1.121 51 G CA -0.114 45.010 45.100 0.040 0.000 1.739 51 G HN 0.497 nan 8.290 nan 0.000 0.646 52 D N 0.272 120.722 120.400 0.084 0.000 2.453 52 D HA 0.105 4.745 4.640 0.000 0.000 0.238 52 D C 0.156 176.471 176.300 0.024 0.000 1.088 52 D CA -0.576 53.448 54.000 0.040 0.000 0.854 52 D CB 0.584 41.402 40.800 0.030 0.000 1.076 52 D HN 0.203 nan 8.370 nan 0.000 0.533 53 N N 2.523 121.224 118.700 0.002 0.000 2.238 53 N HA -0.059 4.681 4.740 0.000 0.000 0.222 53 N C 1.057 176.561 175.510 -0.011 0.000 1.133 53 N CA 0.114 53.160 53.050 -0.007 0.000 0.854 53 N CB 0.553 39.032 38.487 -0.014 0.000 1.041 53 N HN 0.422 nan 8.380 nan 0.000 0.510 54 T N -2.548 111.999 114.554 -0.012 0.000 2.881 54 T HA -0.015 4.335 4.350 0.000 0.000 0.270 54 T C 1.242 175.934 174.700 -0.013 0.000 1.068 54 T CA 0.928 63.019 62.100 -0.016 0.000 1.131 54 T CB -0.060 68.794 68.868 -0.023 0.000 0.871 54 T HN 0.170 nan 8.240 nan 0.000 0.479 55 A N 0.648 123.462 122.820 -0.009 0.000 2.965 55 A HA 0.734 5.054 4.320 0.000 0.000 0.304 55 A C 1.332 178.912 177.584 -0.007 0.000 1.214 55 A CA 0.028 52.061 52.037 -0.006 0.000 0.977 55 A CB -0.985 18.014 19.000 -0.002 0.000 1.127 55 A HN 1.061 nan 8.150 nan 0.000 0.572 56 G N -0.526 108.267 108.800 -0.011 0.000 2.582 56 G HA2 -0.377 3.584 3.960 0.000 0.000 0.288 56 G HA3 -0.377 3.584 3.960 0.000 0.000 0.288 56 G C 1.128 176.014 174.900 -0.022 0.000 1.247 56 G CA 0.234 45.324 45.100 -0.017 0.000 0.972 56 G HN 0.831 nan 8.290 nan 0.000 0.557 57 c N 1.027 119.605 118.600 -0.037 0.000 2.437 57 c HA 0.097 4.667 4.570 0.000 0.000 0.283 57 c C 3.258 177.323 174.090 -0.042 0.000 1.424 57 c CA 2.365 58.656 56.329 -0.064 0.000 1.782 57 c CB -1.775 40.674 42.510 -0.102 0.000 1.833 57 c HN 1.122 nan 8.230 nan 0.000 0.532 58 T N -0.360 114.188 114.554 -0.011 0.000 2.962 58 T HA -0.101 4.249 4.350 0.000 0.000 0.270 58 T C 1.464 176.189 174.700 0.042 0.000 1.088 58 T CA 1.718 63.829 62.100 0.017 0.000 1.127 58 T CB -0.437 68.442 68.868 0.019 0.000 0.883 58 T HN 0.612 nan 8.240 nan 0.000 0.493 59 S N 0.528 116.251 115.700 0.037 0.000 2.575 59 S HA 0.571 5.041 4.470 0.000 0.000 0.215 59 S C 2.013 176.697 174.600 0.139 0.000 0.966 59 S CA 0.055 58.291 58.200 0.061 0.000 0.911 59 S CB -0.111 63.101 63.200 0.019 0.000 0.780 59 S HN 0.635 nan 8.310 nan 0.000 0.514 60 A N 1.516 124.411 122.820 0.126 0.000 2.216 60 A HA 0.494 4.814 4.320 0.000 0.000 0.214 60 A C 1.564 179.337 177.584 0.315 0.000 1.160 60 A CA 0.633 52.776 52.037 0.178 0.000 0.725 60 A CB -1.265 17.750 19.000 0.024 0.000 0.784 60 A HN 1.419 nan 8.150 nan 0.000 0.472 61 G N -1.011 108.000 108.800 0.353 0.000 2.741 61 G HA2 -0.132 3.829 3.960 0.000 0.000 0.222 61 G HA3 -0.132 3.829 3.960 0.000 0.000 0.222 61 G C -2.518 172.538 174.900 0.260 0.000 1.364 61 G CA -0.266 45.040 45.100 0.343 0.000 0.866 61 G HN 0.465 nan 8.290 nan 0.000 0.555 62 P HA 0.292 nan 4.420 nan 0.000 0.302 62 P C -0.054 177.136 177.300 -0.184 0.000 1.307 62 P CA -0.499 62.563 63.100 -0.062 0.000 0.754 62 P CB 0.339 31.950 31.700 -0.149 0.000 1.298 63 H N -1.209 117.558 119.070 -0.505 0.000 2.897 63 H HA 0.024 4.581 4.556 0.000 0.000 0.347 63 H C 0.043 175.163 175.328 -0.347 0.000 1.068 63 H CA -0.623 55.102 56.048 -0.539 0.000 1.426 63 H CB -0.046 29.417 29.762 -0.498 0.000 1.410 63 H HN 0.264 nan 8.280 nan 0.000 0.597 64 F N 3.541 123.345 119.950 -0.245 0.000 2.571 64 F HA -0.027 4.500 4.527 0.000 0.000 0.384 64 F C 0.194 175.864 175.800 -0.217 0.000 1.058 64 F CA -0.395 57.463 58.000 -0.237 0.000 1.200 64 F CB -0.118 38.770 39.000 -0.187 0.000 1.077 64 F HN 0.494 nan 8.300 nan 0.000 0.558 65 N N 7.833 126.227 118.700 -0.510 0.000 2.673 65 N HA 0.290 5.030 4.740 0.000 0.000 0.265 65 N C -2.171 173.087 175.510 -0.420 0.000 1.709 65 N CA -1.312 51.459 53.050 -0.465 0.000 0.792 65 N CB 0.535 38.800 38.487 -0.370 0.000 1.286 65 N HN 0.269 nan 8.380 nan 0.000 0.506 66 P HA -0.031 nan 4.420 nan 0.000 0.226 66 P C 0.612 177.792 177.300 -0.199 0.000 1.153 66 P CA 0.715 63.605 63.100 -0.350 0.000 0.777 66 P CB 0.521 31.974 31.700 -0.411 0.000 0.794 67 L N -0.956 120.137 121.223 -0.218 0.000 2.700 67 L HA 0.192 4.532 4.340 0.000 0.000 0.234 67 L C 0.382 177.215 176.870 -0.061 0.000 1.156 67 L CA -0.153 54.630 54.840 -0.094 0.000 0.946 67 L CB -0.540 41.482 42.059 -0.061 0.000 1.216 67 L HN -0.182 nan 8.230 nan 0.000 0.493 68 S N 0.835 116.493 115.700 -0.070 0.000 3.631 68 S HA -0.145 4.325 4.470 0.000 0.000 0.366 68 S C 0.506 175.110 174.600 0.007 0.000 0.993 68 S CA 0.613 58.796 58.200 -0.029 0.000 1.167 68 S CB -1.200 61.987 63.200 -0.022 0.000 0.909 68 S HN 0.420 nan 8.310 nan 0.000 0.478 69 R N 0.799 121.323 120.500 0.040 0.000 2.705 69 R HA 0.547 4.887 4.340 0.000 0.000 0.246 69 R C 0.660 177.005 176.300 0.074 0.000 1.142 69 R CA -0.711 55.407 56.100 0.030 0.000 1.114 69 R CB 0.586 30.875 30.300 -0.020 0.000 1.256 69 R HN 0.272 nan 8.270 nan 0.000 0.536 70 K N 0.376 120.747 120.400 -0.048 0.000 2.109 70 K HA 0.156 4.476 4.320 0.000 0.000 0.243 70 K C -0.173 176.139 176.600 -0.481 0.000 1.006 70 K CA -0.629 55.600 56.287 -0.097 0.000 0.917 70 K CB 0.541 33.004 32.500 -0.062 0.000 1.081 70 K HN 0.440 nan 8.250 nan 0.000 0.468 71 H N -0.672 118.041 119.070 -0.596 0.000 2.764 71 H HA 0.283 4.839 4.556 0.000 0.000 0.341 71 H C -0.092 175.041 175.328 -0.324 0.000 1.072 71 H CA 0.896 56.522 56.048 -0.702 0.000 1.444 71 H CB 0.602 30.206 29.762 -0.264 0.000 1.458 71 H HN 0.658 nan 8.280 nan 0.000 0.572 72 G N 1.936 110.169 108.800 -0.945 0.000 2.749 72 G HA2 0.494 4.454 3.960 0.000 0.000 0.300 72 G HA3 0.494 4.454 3.960 0.000 0.000 0.300 72 G C -0.450 174.161 174.900 -0.482 0.000 1.352 72 G CA -0.535 44.253 45.100 -0.519 0.000 0.789 72 G HN 0.884 nan 8.290 nan 0.000 0.509 73 G N -0.798 107.880 108.800 -0.203 0.000 2.504 73 G HA2 0.555 4.515 3.960 0.000 0.000 0.288 73 G HA3 0.555 4.515 3.960 0.000 0.000 0.288 73 G C -0.991 173.868 174.900 -0.067 0.000 1.182 73 G CA -0.961 44.088 45.100 -0.086 0.000 0.894 73 G HN 0.341 nan 8.290 nan 0.000 0.521 74 P HA -0.054 nan 4.420 nan 0.000 0.222 74 P C 1.007 178.311 177.300 0.007 0.000 1.147 74 P CA 1.087 64.196 63.100 0.014 0.000 0.790 74 P CB 0.319 32.058 31.700 0.064 0.000 0.780 75 K N -0.694 119.708 120.400 0.002 0.000 2.459 75 K HA 0.052 4.372 4.320 0.000 0.000 0.193 75 K C 0.278 176.870 176.600 -0.014 0.000 1.030 75 K CA 0.148 56.436 56.287 0.001 0.000 1.026 75 K CB -0.069 32.434 32.500 0.005 0.000 0.809 75 K HN 0.213 nan 8.250 nan 0.000 0.504 76 D N 1.333 121.712 120.400 -0.034 0.000 2.264 76 D HA -0.017 4.623 4.640 0.000 0.000 0.249 76 D C 0.958 177.231 176.300 -0.045 0.000 1.070 76 D CA -0.080 53.893 54.000 -0.045 0.000 0.912 76 D CB 1.401 42.157 40.800 -0.074 0.000 1.193 76 D HN -0.080 nan 8.370 nan 0.000 0.427 77 E N 0.931 121.110 120.200 -0.036 0.000 2.072 77 E HA -0.187 4.163 4.350 0.000 0.000 0.191 77 E C -0.008 176.564 176.600 -0.048 0.000 0.985 77 E CA 0.818 57.200 56.400 -0.031 0.000 0.801 77 E CB 0.261 29.948 29.700 -0.022 0.000 0.750 77 E HN 0.403 nan 8.360 nan 0.000 0.452 78 E N 0.898 121.059 120.200 -0.065 0.000 1.996 78 E HA 0.121 4.471 4.350 0.000 0.000 0.280 78 E C -0.691 175.817 176.600 -0.152 0.000 1.092 78 E CA -0.202 56.144 56.400 -0.090 0.000 0.862 78 E CB 0.042 29.693 29.700 -0.081 0.000 1.066 78 E HN 0.143 nan 8.360 nan 0.000 0.396 79 R N 2.039 122.438 120.500 -0.169 0.000 2.716 79 R HA 0.434 4.774 4.340 0.000 0.000 0.271 79 R C -0.875 175.305 176.300 -0.199 0.000 1.028 79 R CA -0.971 54.970 56.100 -0.265 0.000 0.883 79 R CB 0.647 30.829 30.300 -0.196 0.000 1.250 79 R HN 0.386 nan 8.270 nan 0.000 0.465 80 H N -0.255 118.734 119.070 -0.135 0.000 2.615 80 H HA 0.119 4.675 4.556 0.000 0.000 0.363 80 H C 1.118 176.336 175.328 -0.184 0.000 1.148 80 H CA -0.661 55.299 56.048 -0.146 0.000 1.401 80 H CB 1.688 31.416 29.762 -0.057 0.000 1.461 80 H HN 0.282 nan 8.280 nan 0.000 0.588 81 V N 2.373 122.179 119.914 -0.181 0.000 2.324 81 V HA -0.236 3.884 4.120 0.000 0.000 0.250 81 V C 2.287 178.354 176.094 -0.045 0.000 1.060 81 V CA 2.373 64.527 62.300 -0.244 0.000 1.042 81 V CB -0.720 30.721 31.823 -0.637 0.000 0.650 81 V HN 1.077 nan 8.190 nan 0.000 0.450 82 G N -0.676 108.124 108.800 -0.000 0.000 2.956 82 G HA2 -0.073 3.887 3.960 0.000 0.000 0.207 82 G HA3 -0.073 3.887 3.960 0.000 0.000 0.207 82 G C 0.164 175.075 174.900 0.018 0.000 1.162 82 G CA -0.068 45.066 45.100 0.057 0.000 0.796 82 G HN 0.454 nan 8.290 nan 0.000 0.527 83 D N 0.862 121.279 120.400 0.028 0.000 2.435 83 D HA 0.185 4.825 4.640 0.000 0.000 0.230 83 D C 1.120 177.493 176.300 0.121 0.000 1.215 83 D CA 0.004 54.036 54.000 0.053 0.000 0.947 83 D CB 1.066 41.804 40.800 -0.103 0.000 1.048 83 D HN 0.141 nan 8.370 nan 0.000 0.512 84 L N 1.214 122.567 121.223 0.216 0.000 2.653 84 L HA 0.233 4.573 4.340 0.000 0.000 0.231 84 L C 1.567 178.596 176.870 0.266 0.000 1.153 84 L CA -0.255 54.723 54.840 0.230 0.000 0.933 84 L CB -0.295 41.921 42.059 0.262 0.000 1.175 84 L HN 0.512 nan 8.230 nan 0.000 0.473 85 G N 0.946 109.903 108.800 0.262 0.000 2.509 85 G HA2 -0.259 3.701 3.960 0.000 0.000 0.259 85 G HA3 -0.259 3.701 3.960 0.000 0.000 0.259 85 G C -0.198 174.830 174.900 0.212 0.000 1.169 85 G CA -0.382 44.847 45.100 0.215 0.000 0.953 85 G HN 0.295 nan 8.290 nan 0.000 0.563 86 N N 0.063 118.849 118.700 0.142 0.000 2.335 86 N HA 0.649 5.389 4.740 0.000 0.000 0.304 86 N C 0.207 175.731 175.510 0.022 0.000 1.135 86 N CA 0.264 53.373 53.050 0.099 0.000 0.817 86 N CB 2.165 40.691 38.487 0.064 0.000 1.294 86 N HN 1.243 nan 8.380 nan 0.000 0.497 87 V N -1.636 118.253 119.914 -0.041 0.000 3.096 87 V HA 0.739 4.859 4.120 0.000 0.000 0.319 87 V C 0.012 176.091 176.094 -0.025 0.000 1.103 87 V CA -0.452 61.761 62.300 -0.145 0.000 1.016 87 V CB 1.667 33.248 31.823 -0.403 0.000 1.090 87 V HN 0.549 nan 8.190 nan 0.000 0.449 88 T N 2.252 116.786 114.554 -0.033 0.000 2.809 88 T HA 0.764 5.114 4.350 0.000 0.000 0.284 88 T C -0.100 174.614 174.700 0.024 0.000 0.992 88 T CA 0.108 62.219 62.100 0.018 0.000 0.957 88 T CB 1.146 70.012 68.868 -0.003 0.000 0.942 88 T HN 1.310 nan 8.240 nan 0.000 0.439 89 A N 3.426 126.297 122.820 0.086 0.000 2.309 89 A HA 0.648 4.968 4.320 0.000 0.000 0.298 89 A C 0.346 177.952 177.584 0.036 0.000 1.165 89 A CA -0.827 51.238 52.037 0.047 0.000 0.821 89 A CB 0.294 19.335 19.000 0.069 0.000 1.102 89 A HN 0.862 nan 8.150 nan 0.000 0.500 90 D N 1.162 121.570 120.400 0.012 0.000 2.447 90 D HA 0.105 4.745 4.640 0.000 0.000 0.265 90 D C 1.142 177.450 176.300 0.014 0.000 1.250 90 D CA -0.075 53.931 54.000 0.010 0.000 1.046 90 D CB 0.354 41.154 40.800 0.001 0.000 1.095 90 D HN 0.541 nan 8.370 nan 0.000 0.555 91 K N -0.965 119.441 120.400 0.010 0.000 2.211 91 K HA -0.170 4.150 4.320 0.000 0.000 0.204 91 K C 0.368 176.973 176.600 0.008 0.000 1.047 91 K CA 1.439 57.733 56.287 0.011 0.000 0.935 91 K CB -0.238 32.266 32.500 0.007 0.000 0.728 91 K HN 0.203 nan 8.250 nan 0.000 0.452 92 D N 0.231 120.633 120.400 0.003 0.000 2.340 92 D HA 0.072 4.713 4.640 0.000 0.000 0.220 92 D C 0.872 177.169 176.300 -0.004 0.000 1.039 92 D CA 0.948 54.948 54.000 -0.000 0.000 0.866 92 D CB 0.638 41.435 40.800 -0.004 0.000 0.913 92 D HN 0.565 nan 8.370 nan 0.000 0.523 93 G N 0.168 108.967 108.800 -0.002 0.000 2.141 93 G HA2 -0.259 3.702 3.960 0.000 0.000 0.242 93 G HA3 -0.259 3.702 3.960 0.000 0.000 0.242 93 G C 0.211 175.091 174.900 -0.033 0.000 0.982 93 G CA 0.119 45.211 45.100 -0.013 0.000 0.662 93 G HN 0.278 nan 8.290 nan 0.000 0.527 94 V N 0.740 120.639 119.914 -0.026 0.000 2.398 94 V HA 0.772 4.892 4.120 0.000 0.000 0.286 94 V C 0.576 176.646 176.094 -0.039 0.000 1.026 94 V CA -0.203 62.076 62.300 -0.036 0.000 0.868 94 V CB 1.635 33.443 31.823 -0.025 0.000 0.982 94 V HN 1.129 nan 8.190 nan 0.000 0.443 95 A N 3.678 126.460 122.820 -0.064 0.000 2.280 95 A HA 0.524 4.844 4.320 0.000 0.000 0.320 95 A C -0.273 177.262 177.584 -0.082 0.000 1.366 95 A CA -0.578 51.412 52.037 -0.078 0.000 0.938 95 A CB 0.055 18.983 19.000 -0.120 0.000 1.157 95 A HN 0.763 nan 8.150 nan 0.000 0.536 96 D N 2.428 122.794 120.400 -0.057 0.000 2.325 96 D HA 0.306 4.946 4.640 0.000 0.000 0.251 96 D C -0.254 176.009 176.300 -0.062 0.000 1.196 96 D CA 0.398 54.373 54.000 -0.041 0.000 0.866 96 D CB 1.606 42.397 40.800 -0.015 0.000 1.101 96 D HN 0.201 nan 8.370 nan 0.000 0.476 97 V N 1.978 121.846 119.914 -0.077 0.000 2.481 97 V HA 0.433 4.553 4.120 0.000 0.000 0.286 97 V C 0.368 176.463 176.094 0.003 0.000 1.042 97 V CA -0.295 61.933 62.300 -0.120 0.000 0.928 97 V CB 1.698 33.362 31.823 -0.264 0.000 0.986 97 V HN 0.495 nan 8.190 nan 0.000 0.462 98 S N 5.527 121.230 115.700 0.006 0.000 2.614 98 S HA 0.682 5.152 4.470 0.000 0.000 0.259 98 S C -1.204 173.429 174.600 0.055 0.000 1.118 98 S CA -0.383 57.860 58.200 0.071 0.000 1.065 98 S CB 0.349 63.576 63.200 0.046 0.000 1.121 98 S HN 0.553 nan 8.310 nan 0.000 0.458 99 I N 2.971 123.598 120.570 0.095 0.000 2.730 99 I HA 0.524 4.694 4.170 0.000 0.000 0.298 99 I C -0.424 175.761 176.117 0.113 0.000 1.089 99 I CA -0.625 60.734 61.300 0.099 0.000 1.041 99 I CB 2.299 40.385 38.000 0.143 0.000 1.235 99 I HN 0.557 nan 8.210 nan 0.000 0.423 100 E N 3.766 124.022 120.200 0.093 0.000 2.210 100 E HA 0.441 4.791 4.350 0.000 0.000 0.266 100 E C -1.886 174.776 176.600 0.103 0.000 0.883 100 E CA -0.513 55.944 56.400 0.096 0.000 0.761 100 E CB 2.154 31.890 29.700 0.060 0.000 1.156 100 E HN 0.579 nan 8.360 nan 0.000 0.412 101 D N 1.508 121.982 120.400 0.123 0.000 2.934 101 D HA 0.271 4.911 4.640 0.000 0.000 0.230 101 D C -0.636 175.733 176.300 0.115 0.000 1.204 101 D CA -0.400 53.672 54.000 0.119 0.000 0.873 101 D CB 1.997 42.884 40.800 0.145 0.000 1.645 101 D HN 0.207 nan 8.370 nan 0.000 0.502 102 S N 1.210 116.967 115.700 0.094 0.000 2.539 102 S HA 0.107 4.577 4.470 0.000 0.000 0.221 102 S C 1.226 175.886 174.600 0.101 0.000 0.987 102 S CA -0.222 58.029 58.200 0.086 0.000 0.929 102 S CB 0.573 63.808 63.200 0.059 0.000 0.832 102 S HN 0.396 nan 8.310 nan 0.000 0.492 103 V N 2.140 122.128 119.914 0.124 0.000 2.575 103 V HA 0.213 4.333 4.120 0.000 0.000 0.242 103 V C 1.103 177.347 176.094 0.250 0.000 1.045 103 V CA 0.447 62.854 62.300 0.178 0.000 1.065 103 V CB -0.307 31.589 31.823 0.122 0.000 0.717 103 V HN 0.537 nan 8.190 nan 0.000 0.467 104 I N -1.071 119.611 120.570 0.186 0.000 3.194 104 I HA 0.478 4.648 4.170 0.000 0.000 0.283 104 I C 0.143 176.375 176.117 0.192 0.000 1.199 104 I CA 0.452 61.873 61.300 0.203 0.000 1.328 104 I CB 0.809 38.919 38.000 0.183 0.000 1.404 104 I HN 0.157 nan 8.210 nan 0.000 0.618 105 S N 2.135 117.940 115.700 0.175 0.000 2.570 105 S HA 0.503 4.973 4.470 0.000 0.000 0.270 105 S C -0.143 174.499 174.600 0.070 0.000 1.149 105 S CA -0.881 57.394 58.200 0.124 0.000 0.837 105 S CB 1.571 64.841 63.200 0.117 0.000 1.124 105 S HN 0.697 nan 8.310 nan 0.000 0.465 106 L N 2.520 123.773 121.223 0.050 0.000 2.628 106 L HA 0.352 4.693 4.340 0.000 0.000 0.229 106 L C 0.406 177.282 176.870 0.009 0.000 1.137 106 L CA -0.010 54.833 54.840 0.005 0.000 0.909 106 L CB -0.075 41.995 42.059 0.020 0.000 1.137 106 L HN 0.686 nan 8.230 nan 0.000 0.470 107 S N -1.561 114.157 115.700 0.030 0.000 2.570 107 S HA 0.831 5.301 4.470 0.000 0.000 0.270 107 S C -0.184 174.441 174.600 0.042 0.000 1.149 107 S CA -0.116 58.100 58.200 0.026 0.000 0.837 107 S CB 2.411 65.624 63.200 0.022 0.000 1.124 107 S HN 0.326 nan 8.310 nan 0.000 0.465 108 G N 1.470 110.294 108.800 0.039 0.000 2.587 108 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 108 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 108 G C 0.105 175.060 174.900 0.091 0.000 1.327 108 G CA 0.293 45.421 45.100 0.047 0.000 0.898 108 G HN 0.843 nan 8.290 nan 0.000 0.551 109 D N -0.546 119.916 120.400 0.102 0.000 2.224 109 D HA -0.045 4.595 4.640 0.000 0.000 0.205 109 D C 1.459 177.981 176.300 0.370 0.000 0.965 109 D CA 1.018 55.129 54.000 0.186 0.000 0.852 109 D CB -0.020 40.867 40.800 0.145 0.000 0.947 109 D HN 0.556 nan 8.370 nan 0.000 0.494 110 H N -0.567 118.580 119.070 0.128 0.000 2.537 110 H HA 0.114 4.670 4.556 0.000 0.000 0.295 110 H C 0.415 175.913 175.328 0.283 0.000 1.054 110 H CA -0.832 55.340 56.048 0.206 0.000 1.156 110 H CB 0.318 30.137 29.762 0.095 0.000 1.468 110 H HN 0.041 nan 8.280 nan 0.000 0.551 111 C N 2.140 121.607 119.300 0.278 0.000 2.648 111 C HA 0.080 4.540 4.460 0.000 0.000 0.419 111 C C 1.967 176.913 174.990 -0.072 0.000 1.352 111 C CA -0.275 58.798 59.018 0.092 0.000 1.816 111 C CB -1.164 26.595 27.740 0.033 0.000 2.598 111 C HN 0.693 nan 8.230 nan 0.000 0.598 112 I N 4.748 125.233 120.570 -0.142 0.000 4.018 112 I HA 0.345 4.515 4.170 0.000 0.000 0.337 112 I C 0.219 176.139 176.117 -0.328 0.000 1.327 112 I CA -0.269 60.844 61.300 -0.312 0.000 1.100 112 I CB -0.419 37.435 38.000 -0.244 0.000 1.025 112 I HN 0.346 nan 8.210 nan 0.000 0.396 113 I N 3.731 124.152 120.570 -0.250 0.000 2.683 113 I HA 0.115 4.285 4.170 0.000 0.000 0.286 113 I C 1.565 177.568 176.117 -0.191 0.000 1.175 113 I CA 1.410 62.580 61.300 -0.216 0.000 1.429 113 I CB -0.272 37.643 38.000 -0.142 0.000 1.371 113 I HN 0.619 nan 8.210 nan 0.000 0.569 114 G N 6.076 114.776 108.800 -0.166 0.000 2.176 114 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 114 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 114 G C 0.618 175.436 174.900 -0.137 0.000 0.979 114 G CA -0.146 44.880 45.100 -0.123 0.000 0.641 114 G HN 0.587 nan 8.290 nan 0.000 0.530 115 R N -0.440 119.936 120.500 -0.206 0.000 2.719 115 R HA 0.698 5.038 4.340 0.000 0.000 0.233 115 R C -0.467 175.752 176.300 -0.135 0.000 1.257 115 R CA -0.255 55.719 56.100 -0.210 0.000 1.109 115 R CB 0.607 30.676 30.300 -0.385 0.000 1.447 115 R HN 0.113 nan 8.270 nan 0.000 0.537 116 T N 1.513 116.017 114.554 -0.083 0.000 2.807 116 T HA 0.319 4.669 4.350 0.000 0.000 0.279 116 T C -0.986 173.694 174.700 -0.033 0.000 0.993 116 T CA -0.597 61.475 62.100 -0.046 0.000 0.970 116 T CB 1.163 70.020 68.868 -0.018 0.000 0.950 116 T HN 0.161 nan 8.240 nan 0.000 0.441 117 L N 5.140 126.333 121.223 -0.051 0.000 2.312 117 L HA 0.729 5.069 4.340 0.000 0.000 0.281 117 L C -1.004 175.804 176.870 -0.103 0.000 1.070 117 L CA -0.168 54.625 54.840 -0.079 0.000 0.805 117 L CB 0.919 42.952 42.059 -0.043 0.000 1.174 117 L HN 0.420 nan 8.230 nan 0.000 0.434 118 V N 5.525 125.361 119.914 -0.130 0.000 2.656 118 V HA 0.532 4.653 4.120 0.000 0.000 0.307 118 V C -0.662 175.368 176.094 -0.108 0.000 1.051 118 V CA -0.777 61.410 62.300 -0.188 0.000 0.893 118 V CB 1.931 33.513 31.823 -0.402 0.000 0.999 118 V HN 0.585 nan 8.190 nan 0.000 0.426 119 V N 4.459 124.334 119.914 -0.064 0.000 2.513 119 V HA 0.613 4.733 4.120 0.000 0.000 0.299 119 V C -0.522 175.535 176.094 -0.061 0.000 1.035 119 V CA -0.201 62.150 62.300 0.085 0.000 0.889 119 V CB 1.560 33.476 31.823 0.154 0.000 0.988 119 V HN 0.920 nan 8.190 nan 0.000 0.440 120 H N 3.291 122.443 119.070 0.137 0.000 2.615 120 H HA 0.330 4.886 4.556 0.000 0.000 0.346 120 H C 0.639 176.112 175.328 0.242 0.000 1.200 120 H CA 0.052 56.195 56.048 0.157 0.000 1.264 120 H CB 2.039 31.898 29.762 0.162 0.000 1.699 120 H HN 0.855 nan 8.280 nan 0.000 0.567 121 E N 1.058 121.466 120.200 0.347 0.000 2.077 121 E HA -0.099 4.252 4.350 0.000 0.000 0.193 121 E C -0.330 176.409 176.600 0.231 0.000 0.989 121 E CA 1.210 57.776 56.400 0.276 0.000 0.800 121 E CB 0.373 30.183 29.700 0.183 0.000 0.746 121 E HN 0.394 nan 8.360 nan 0.000 0.452 122 K N -0.647 119.845 120.400 0.154 0.000 2.346 122 K HA 0.557 4.878 4.320 0.000 0.000 0.238 122 K C -0.914 175.668 176.600 -0.030 0.000 1.039 122 K CA -0.620 55.669 56.287 0.004 0.000 0.861 122 K CB 1.724 34.238 32.500 0.024 0.000 1.278 122 K HN 0.042 nan 8.250 nan 0.000 0.460 123 A N 1.150 123.924 122.820 -0.078 0.000 2.462 123 A HA 0.023 4.343 4.320 0.000 0.000 0.243 123 A C -0.274 177.327 177.584 0.029 0.000 1.076 123 A CA 0.031 52.047 52.037 -0.035 0.000 0.773 123 A CB 0.070 19.044 19.000 -0.042 0.000 1.010 123 A HN 0.666 nan 8.150 nan 0.000 0.493 124 D N 1.376 121.826 120.400 0.084 0.000 2.343 124 D HA 0.097 4.737 4.640 0.000 0.000 0.255 124 D C 0.353 176.731 176.300 0.130 0.000 1.187 124 D CA -0.117 53.976 54.000 0.155 0.000 0.875 124 D CB 0.951 41.932 40.800 0.302 0.000 1.136 124 D HN 0.540 nan 8.370 nan 0.000 0.469 125 D N 3.887 124.350 120.400 0.105 0.000 2.363 125 D HA -0.093 4.547 4.640 0.000 0.000 0.226 125 D C 1.178 177.538 176.300 0.100 0.000 1.020 125 D CA -0.036 54.013 54.000 0.080 0.000 0.892 125 D CB -0.517 40.312 40.800 0.048 0.000 0.900 125 D HN 0.569 nan 8.370 nan 0.000 0.531 126 L N -1.409 119.916 121.223 0.170 0.000 4.040 126 L HA -0.220 4.120 4.340 0.000 0.000 0.410 126 L C 1.278 178.191 176.870 0.072 0.000 1.187 126 L CA 0.181 55.088 54.840 0.112 0.000 0.956 126 L CB -2.273 39.814 42.059 0.047 0.000 2.022 126 L HN 0.432 nan 8.230 nan 0.000 0.897 127 G N -0.477 108.422 108.800 0.165 0.000 2.143 127 G HA2 -0.311 3.650 3.960 0.000 0.000 0.249 127 G HA3 -0.311 3.650 3.960 0.000 0.000 0.249 127 G C 0.560 175.487 174.900 0.044 0.000 0.981 127 G CA 0.597 45.760 45.100 0.104 0.000 0.665 127 G HN 0.524 nan 8.290 nan 0.000 0.528 128 K N 0.114 120.538 120.400 0.041 0.000 2.498 128 K HA 0.351 4.671 4.320 0.000 0.000 0.207 128 K C 1.974 178.585 176.600 0.018 0.000 1.033 128 K CA 0.314 56.613 56.287 0.021 0.000 1.138 128 K CB 0.671 33.182 32.500 0.017 0.000 0.860 128 K HN 0.262 nan 8.250 nan 0.000 0.490 129 G N 0.230 109.043 108.800 0.021 0.000 2.880 129 G HA2 0.080 4.040 3.960 0.000 0.000 0.209 129 G HA3 0.080 4.040 3.960 0.000 0.000 0.209 129 G C 0.984 175.888 174.900 0.007 0.000 1.157 129 G CA 0.342 45.450 45.100 0.013 0.000 0.779 129 G HN 0.374 nan 8.290 nan 0.000 0.539 130 G N 0.186 108.989 108.800 0.006 0.000 2.148 130 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 130 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 130 G C 0.219 175.120 174.900 0.001 0.000 0.981 130 G CA 0.552 45.654 45.100 0.003 0.000 0.670 130 G HN 1.013 nan 8.290 nan 0.000 0.528 131 N N -1.005 117.694 118.700 -0.001 0.000 2.545 131 N HA 0.595 5.335 4.740 0.000 0.000 0.289 131 N C 0.601 176.108 175.510 -0.006 0.000 1.279 131 N CA -0.558 52.489 53.050 -0.004 0.000 0.824 131 N CB 0.923 39.407 38.487 -0.005 0.000 1.395 131 N HN -0.049 nan 8.380 nan 0.000 0.526 132 E N -0.197 119.998 120.200 -0.008 0.000 2.150 132 E HA -0.161 4.189 4.350 0.000 0.000 0.193 132 E C 1.166 177.754 176.600 -0.020 0.000 0.985 132 E CA 1.102 57.496 56.400 -0.011 0.000 0.814 132 E CB -0.026 29.668 29.700 -0.010 0.000 0.752 132 E HN 0.698 nan 8.360 nan 0.000 0.466 133 E N -0.291 119.893 120.200 -0.027 0.000 2.153 133 E HA -0.147 4.203 4.350 0.000 0.000 0.194 133 E C 1.894 178.454 176.600 -0.066 0.000 0.988 133 E CA 1.250 57.620 56.400 -0.049 0.000 0.811 133 E CB -0.559 29.116 29.700 -0.042 0.000 0.746 133 E HN 0.167 nan 8.360 nan 0.000 0.466 134 S N -1.014 114.665 115.700 -0.035 0.000 2.382 134 S HA -0.159 4.311 4.470 0.000 0.000 0.228 134 S C 1.948 176.555 174.600 0.012 0.000 1.027 134 S CA 1.934 60.125 58.200 -0.016 0.000 0.991 134 S CB -0.675 62.532 63.200 0.012 0.000 0.823 134 S HN 0.587 nan 8.310 nan 0.000 0.469 135 T N -1.747 112.814 114.554 0.011 0.000 3.148 135 T HA 0.225 4.575 4.350 0.000 0.000 0.253 135 T C 1.304 176.037 174.700 0.057 0.000 1.134 135 T CA 0.384 62.507 62.100 0.038 0.000 1.051 135 T CB -0.063 68.814 68.868 0.014 0.000 0.959 135 T HN 0.444 nan 8.240 nan 0.000 0.525 136 K N 0.646 121.032 120.400 -0.023 0.000 2.325 136 K HA 0.141 4.461 4.320 0.000 0.000 0.203 136 K C 2.051 178.456 176.600 -0.325 0.000 1.128 136 K CA 1.036 57.287 56.287 -0.060 0.000 0.931 136 K CB 0.500 32.935 32.500 -0.109 0.000 1.125 136 K HN 0.433 nan 8.250 nan 0.000 0.487 137 T N -3.408 110.845 114.554 -0.503 0.000 3.058 137 T HA 0.236 4.586 4.350 0.000 0.000 0.278 137 T C 1.190 175.459 174.700 -0.718 0.000 0.974 137 T CA 0.407 62.073 62.100 -0.722 0.000 0.893 137 T CB 1.059 69.695 68.868 -0.386 0.000 1.138 137 T HN 0.309 nan 8.240 nan 0.000 0.529 138 G N 2.681 111.117 108.800 -0.607 0.000 2.155 138 G HA2 -0.333 3.628 3.960 0.000 0.000 0.257 138 G HA3 -0.333 3.628 3.960 0.000 0.000 0.257 138 G C 0.398 175.251 174.900 -0.079 0.000 0.983 138 G CA 0.107 45.084 45.100 -0.205 0.000 0.676 138 G HN 0.668 nan 8.290 nan 0.000 0.528 139 N N -2.119 116.517 118.700 -0.106 0.000 2.725 139 N HA -0.273 4.467 4.740 0.000 0.000 0.249 139 N C 1.418 176.905 175.510 -0.039 0.000 1.103 139 N CA 1.468 54.486 53.050 -0.054 0.000 0.707 139 N CB -1.322 37.151 38.487 -0.022 0.000 1.043 139 N HN 1.545 nan 8.380 nan 0.000 0.553 140 A N -0.174 122.596 122.820 -0.084 0.000 2.206 140 A HA 0.421 4.741 4.320 0.000 0.000 0.211 140 A C 1.562 179.149 177.584 0.004 0.000 1.158 140 A CA 1.697 53.681 52.037 -0.089 0.000 0.761 140 A CB -0.146 18.697 19.000 -0.261 0.000 0.801 140 A HN 1.189 nan 8.150 nan 0.000 0.473 141 G N -0.487 108.336 108.800 0.038 0.000 2.584 141 G HA2 -0.075 3.885 3.960 0.000 0.000 0.229 141 G HA3 -0.075 3.885 3.960 0.000 0.000 0.229 141 G C 0.362 175.428 174.900 0.278 0.000 1.320 141 G CA 0.269 45.446 45.100 0.129 0.000 0.891 141 G HN 1.717 nan 8.290 nan 0.000 0.573 142 S N -0.370 115.461 115.700 0.218 0.000 2.596 142 S HA 0.557 5.027 4.470 0.000 0.000 0.260 142 S C 0.462 175.178 174.600 0.194 0.000 1.336 142 S CA 0.355 58.670 58.200 0.191 0.000 0.993 142 S CB 0.936 64.197 63.200 0.102 0.000 0.923 142 S HN 0.819 nan 8.310 nan 0.000 0.567 143 R N 1.305 121.825 120.500 0.034 0.000 2.204 143 R HA 0.346 4.686 4.340 0.000 0.000 0.341 143 R C 0.496 176.738 176.300 -0.097 0.000 1.035 143 R CA -0.298 55.699 56.100 -0.172 0.000 0.887 143 R CB 0.376 30.559 30.300 -0.195 0.000 1.114 143 R HN 0.636 nan 8.270 nan 0.000 0.473 144 L N 1.317 122.490 121.223 -0.083 0.000 2.131 144 L HA 0.168 4.508 4.340 0.000 0.000 0.206 144 L C 0.862 177.697 176.870 -0.059 0.000 1.087 144 L CA 0.667 55.482 54.840 -0.042 0.000 0.767 144 L CB 0.027 42.072 42.059 -0.025 0.000 0.917 144 L HN 0.591 nan 8.230 nan 0.000 0.441 145 A N -1.058 121.713 122.820 -0.081 0.000 2.594 145 A HA 0.622 4.942 4.320 0.000 0.000 0.295 145 A C -1.151 176.383 177.584 -0.082 0.000 1.071 145 A CA -0.533 51.464 52.037 -0.066 0.000 0.685 145 A CB 1.373 20.346 19.000 -0.044 0.000 1.285 145 A HN 0.251 nan 8.150 nan 0.000 0.405 146 c N -0.906 117.654 118.600 -0.067 0.000 3.321 146 c HA 1.053 5.623 4.570 0.000 0.000 0.329 146 c C 0.075 174.138 174.090 -0.044 0.000 1.394 146 c CA -0.003 56.282 56.329 -0.074 0.000 1.291 146 c CB 1.213 43.652 42.510 -0.117 0.000 1.606 146 c HN 2.472 nan 8.230 nan 0.000 0.463 147 G N -0.151 108.626 108.800 -0.038 0.000 2.623 147 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 147 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 147 G C -1.712 173.170 174.900 -0.029 0.000 1.437 147 G CA -0.483 44.602 45.100 -0.025 0.000 0.798 147 G HN 1.319 nan 8.290 nan 0.000 0.488 148 V N 0.981 120.876 119.914 -0.030 0.000 2.546 148 V HA 0.329 4.449 4.120 0.000 0.000 0.284 148 V C 0.519 176.578 176.094 -0.058 0.000 1.050 148 V CA -0.413 61.859 62.300 -0.046 0.000 0.981 148 V CB 1.331 33.130 31.823 -0.040 0.000 0.990 148 V HN 0.541 nan 8.190 nan 0.000 0.474 149 I N 4.234 124.739 120.570 -0.108 0.000 2.436 149 I HA 0.412 4.582 4.170 0.000 0.000 0.289 149 I C 0.974 177.006 176.117 -0.141 0.000 1.083 149 I CA 0.634 61.835 61.300 -0.164 0.000 1.372 149 I CB 0.550 38.335 38.000 -0.359 0.000 1.408 149 I HN 0.749 nan 8.210 nan 0.000 0.516 150 G N 6.520 115.266 108.800 -0.090 0.000 2.453 150 G HA2 0.662 4.622 3.960 0.000 0.000 0.323 150 G HA3 0.662 4.622 3.960 0.000 0.000 0.323 150 G C -0.464 174.405 174.900 -0.053 0.000 1.198 150 G CA -0.820 44.242 45.100 -0.064 0.000 0.959 150 G HN 0.474 nan 8.290 nan 0.000 0.482 151 I N 1.227 121.772 120.570 -0.042 0.000 2.618 151 I HA 0.307 4.477 4.170 0.000 0.000 0.284 151 I C 0.923 177.038 176.117 -0.004 0.000 1.146 151 I CA 0.258 61.544 61.300 -0.023 0.000 1.425 151 I CB 0.998 38.987 38.000 -0.019 0.000 1.383 151 I HN 0.499 nan 8.210 nan 0.000 0.562 152 A N 6.264 129.092 122.820 0.013 0.000 2.354 152 A HA 0.484 4.804 4.320 0.000 0.000 0.321 152 A C -0.310 177.292 177.584 0.029 0.000 1.125 152 A CA -0.598 51.452 52.037 0.022 0.000 0.799 152 A CB 1.347 20.365 19.000 0.031 0.000 1.293 152 A HN 0.723 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481