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_N 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 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N 2.091 116.679 114.554 0.057 0.000 2.923 2 T HA 0.387 4.737 4.350 -0.000 0.000 0.304 2 T C -0.174 174.579 174.700 0.088 0.000 1.044 2 T CA 0.904 63.040 62.100 0.059 0.000 1.141 2 T CB -0.243 68.653 68.868 0.046 0.000 1.023 2 T HN 0.503 nan 8.240 nan 0.000 0.533 3 K N 0.926 121.374 120.400 0.079 0.000 2.464 3 K HA 0.726 5.046 4.320 -0.000 0.000 0.253 3 K C -0.767 175.875 176.600 0.071 0.000 0.933 3 K CA -0.782 55.569 56.287 0.108 0.000 0.801 3 K CB 2.416 34.983 32.500 0.111 0.000 1.271 3 K HN 0.679 nan 8.250 nan 0.000 0.430 4 A N 1.276 124.157 122.820 0.101 0.000 2.532 4 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 4 A C -1.647 176.024 177.584 0.143 0.000 1.143 4 A CA -0.742 51.326 52.037 0.051 0.000 0.728 4 A CB 2.019 20.954 19.000 -0.108 0.000 1.317 4 A HN 0.406 nan 8.150 nan 0.000 0.414 5 V N -0.863 119.111 119.914 0.099 0.000 3.087 5 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 5 V C -1.500 174.654 176.094 0.101 0.000 1.187 5 V CA -0.304 62.053 62.300 0.096 0.000 0.999 5 V CB 1.827 33.650 31.823 -0.000 0.000 1.049 5 V HN 1.686 nan 8.190 nan 0.000 0.431 6 C N 5.334 124.700 119.300 0.109 0.000 2.551 6 C HA 0.770 5.230 4.460 -0.000 0.000 0.332 6 C C -0.814 174.191 174.990 0.026 0.000 1.139 6 C CA -0.348 58.720 59.018 0.083 0.000 1.328 6 C CB 0.849 28.700 27.740 0.185 0.000 1.903 6 C HN 0.804 nan 8.230 nan 0.000 0.459 7 V N 7.285 127.202 119.914 0.004 0.000 2.364 7 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 7 V C -0.091 175.998 176.094 -0.008 0.000 1.036 7 V CA -0.173 62.122 62.300 -0.009 0.000 0.880 7 V CB 1.066 32.880 31.823 -0.015 0.000 0.991 7 V HN 0.716 nan 8.190 nan 0.000 0.460 8 L N 6.702 127.920 121.223 -0.008 0.000 2.276 8 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 8 L C 0.190 177.046 176.870 -0.023 0.000 1.061 8 L CA 0.410 55.242 54.840 -0.013 0.000 0.807 8 L CB 0.768 42.828 42.059 0.001 0.000 1.177 8 L HN 0.569 nan 8.230 nan 0.000 0.429 9 K N 1.361 121.743 120.400 -0.029 0.000 2.512 9 K HA 0.888 5.208 4.320 -0.000 0.000 0.263 9 K C -0.335 176.244 176.600 -0.035 0.000 0.966 9 K CA -0.817 55.453 56.287 -0.030 0.000 0.851 9 K CB 2.531 35.017 32.500 -0.024 0.000 1.395 9 K HN 0.659 nan 8.250 nan 0.000 0.440 10 G N -0.224 108.557 108.800 -0.033 0.000 2.753 10 G HA2 0.133 4.092 3.960 -0.000 0.000 0.303 10 G HA3 0.133 4.092 3.960 -0.000 0.000 0.303 10 G C -0.748 174.137 174.900 -0.024 0.000 1.242 10 G CA -0.413 44.667 45.100 -0.033 0.000 0.810 10 G HN 0.495 nan 8.290 nan 0.000 0.515 11 D N -0.242 120.146 120.400 -0.020 0.000 2.323 11 D HA 0.177 4.817 4.640 -0.000 0.000 0.209 11 D C 1.424 177.717 176.300 -0.012 0.000 0.973 11 D CA 1.129 55.121 54.000 -0.013 0.000 0.874 11 D CB 0.515 41.310 40.800 -0.009 0.000 0.930 11 D HN 0.444 nan 8.370 nan 0.000 0.521 12 G N 0.610 109.401 108.800 -0.015 0.000 3.008 12 G HA2 0.338 4.298 3.960 -0.000 0.000 0.181 12 G HA3 0.338 4.298 3.960 -0.000 0.000 0.181 12 G C -1.817 173.072 174.900 -0.018 0.000 1.309 12 G CA -0.528 44.565 45.100 -0.013 0.000 1.009 12 G HN -0.104 nan 8.290 nan 0.000 0.584 13 P HA 0.184 nan 4.420 nan 0.000 0.255 13 P C 0.008 177.288 177.300 -0.033 0.000 1.248 13 P CA -0.033 63.054 63.100 -0.022 0.000 0.807 13 P CB 0.374 32.063 31.700 -0.018 0.000 1.150 14 V N 2.604 122.493 119.914 -0.041 0.000 2.508 14 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 14 V C 0.456 176.522 176.094 -0.047 0.000 1.041 14 V CA 0.306 62.572 62.300 -0.057 0.000 1.016 14 V CB 0.258 32.035 31.823 -0.076 0.000 0.984 14 V HN 0.323 nan 8.190 nan 0.000 0.478 15 Q N 3.796 123.568 119.800 -0.047 0.000 2.527 15 Q HA 0.817 5.157 4.340 -0.000 0.000 0.280 15 Q C -0.597 175.380 176.000 -0.038 0.000 0.977 15 Q CA -0.814 54.967 55.803 -0.037 0.000 0.837 15 Q CB 2.499 31.219 28.738 -0.030 0.000 1.454 15 Q HN 0.825 nan 8.270 nan 0.000 0.387 16 G N 0.624 109.405 108.800 -0.032 0.000 2.488 16 G HA2 0.587 4.547 3.960 -0.000 0.000 0.301 16 G HA3 0.587 4.547 3.960 -0.000 0.000 0.301 16 G C -1.820 173.059 174.900 -0.034 0.000 1.339 16 G CA -0.825 44.254 45.100 -0.036 0.000 0.803 16 G HN 0.565 nan 8.290 nan 0.000 0.482 17 I N 0.745 121.283 120.570 -0.053 0.000 2.534 17 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 17 I C -1.033 175.006 176.117 -0.130 0.000 1.077 17 I CA -0.771 60.485 61.300 -0.074 0.000 1.051 17 I CB 2.056 40.007 38.000 -0.080 0.000 1.234 17 I HN 0.162 nan 8.210 nan 0.000 0.425 18 I N 5.094 125.582 120.570 -0.137 0.000 2.465 18 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 18 I C -0.458 175.417 176.117 -0.404 0.000 1.014 18 I CA -0.665 60.472 61.300 -0.271 0.000 1.093 18 I CB 1.722 39.633 38.000 -0.149 0.000 1.267 18 I HN 0.577 nan 8.210 nan 0.000 0.431 19 N N 5.514 123.750 118.700 -0.772 0.000 2.466 19 N HA 0.698 5.438 4.740 -0.000 0.000 0.294 19 N C -1.344 173.676 175.510 -0.818 0.000 1.129 19 N CA -0.312 52.218 53.050 -0.867 0.000 0.931 19 N CB 1.547 39.011 38.487 -1.705 0.000 1.193 19 N HN 0.233 nan 8.380 nan 0.000 0.500 20 F N 0.013 119.799 119.950 -0.274 0.000 2.556 20 F HA 0.433 4.960 4.527 -0.000 0.000 0.314 20 F C -0.080 175.798 175.800 0.130 0.000 1.106 20 F CA -0.787 57.217 58.000 0.007 0.000 0.911 20 F CB 2.063 41.071 39.000 0.013 0.000 1.190 20 F HN 0.387 nan 8.300 nan 0.000 0.448 21 E N 2.317 122.785 120.200 0.446 0.000 2.308 21 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 21 E C -1.894 174.849 176.600 0.239 0.000 0.890 21 E CA -0.698 55.905 56.400 0.339 0.000 0.754 21 E CB 2.165 32.101 29.700 0.393 0.000 1.207 21 E HN 0.713 nan 8.360 nan 0.000 0.426 22 Q N 4.056 123.956 119.800 0.168 0.000 2.303 22 Q HA 0.284 4.624 4.340 -0.000 0.000 0.267 22 Q C -0.242 175.811 176.000 0.089 0.000 1.011 22 Q CA -0.461 55.416 55.803 0.123 0.000 0.740 22 Q CB 1.291 30.094 28.738 0.109 0.000 1.250 22 Q HN 0.606 nan 8.270 nan 0.000 0.458 23 K N 1.817 122.260 120.400 0.072 0.000 2.296 23 K HA 0.039 4.359 4.320 -0.000 0.000 0.200 23 K C -0.328 176.297 176.600 0.042 0.000 1.048 23 K CA 0.867 57.186 56.287 0.052 0.000 0.966 23 K CB 0.467 32.991 32.500 0.039 0.000 0.754 23 K HN 0.498 nan 8.250 nan 0.000 0.466 24 E N -0.069 120.156 120.200 0.043 0.000 2.366 24 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 24 E C -1.313 175.306 176.600 0.033 0.000 0.923 24 E CA -0.524 55.895 56.400 0.033 0.000 0.761 24 E CB 2.043 31.759 29.700 0.026 0.000 1.231 24 E HN 0.036 nan 8.360 nan 0.000 0.443 25 S N 2.626 118.340 115.700 0.024 0.000 2.552 25 S HA 0.038 4.508 4.470 -0.000 0.000 0.289 25 S C 0.465 175.074 174.600 0.015 0.000 1.304 25 S CA -0.347 57.864 58.200 0.018 0.000 1.063 25 S CB 0.182 63.388 63.200 0.010 0.000 0.848 25 S HN 0.719 nan 8.310 nan 0.000 0.499 26 N N -0.326 118.382 118.700 0.012 0.000 2.778 26 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 26 N C 0.320 175.845 175.510 0.025 0.000 1.069 26 N CA 1.566 54.619 53.050 0.006 0.000 0.831 26 N CB -1.765 36.716 38.487 -0.011 0.000 1.142 26 N HN 0.969 nan 8.380 nan 0.000 0.573 27 G N -0.221 108.601 108.800 0.037 0.000 2.531 27 G HA2 0.650 4.610 3.960 -0.000 0.000 0.313 27 G HA3 0.650 4.610 3.960 -0.000 0.000 0.313 27 G C -2.708 172.231 174.900 0.064 0.000 1.238 27 G CA -1.011 44.115 45.100 0.044 0.000 0.994 27 G HN -0.053 nan 8.290 nan 0.000 0.493 28 P HA 0.283 nan 4.420 nan 0.000 0.271 28 P C -0.529 176.835 177.300 0.107 0.000 1.216 28 P CA -0.315 62.834 63.100 0.082 0.000 0.776 28 P CB 1.275 33.014 31.700 0.065 0.000 0.881 29 V N 3.869 123.867 119.914 0.140 0.000 2.398 29 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 29 V C 0.572 176.786 176.094 0.201 0.000 1.026 29 V CA -0.649 61.766 62.300 0.191 0.000 0.868 29 V CB 1.220 33.189 31.823 0.243 0.000 0.982 29 V HN 0.449 nan 8.190 nan 0.000 0.443 30 K N 3.684 124.217 120.400 0.222 0.000 2.276 30 K HA 0.562 4.882 4.320 -0.000 0.000 0.283 30 K C -1.185 175.623 176.600 0.347 0.000 1.044 30 K CA -0.310 56.119 56.287 0.237 0.000 0.944 30 K CB 1.228 33.837 32.500 0.182 0.000 1.012 30 K HN 0.515 nan 8.250 nan 0.000 0.472 31 V N 5.949 126.017 119.914 0.258 0.000 2.444 31 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 31 V C -1.039 175.174 176.094 0.198 0.000 1.022 31 V CA -0.640 61.687 62.300 0.045 0.000 0.850 31 V CB 0.466 32.280 31.823 -0.016 0.000 0.992 31 V HN 0.948 nan 8.190 nan 0.000 0.426 32 W N 3.716 124.903 121.300 -0.189 0.000 3.137 32 W HA 0.917 5.577 4.660 -0.000 0.000 0.324 32 W C -0.189 176.262 176.519 -0.114 0.000 1.253 32 W CA -0.042 57.230 57.345 -0.122 0.000 1.183 32 W CB 1.238 30.652 29.460 -0.076 0.000 1.424 32 W HN 0.997 nan 8.180 nan 0.000 0.566 33 G N 0.504 109.276 108.800 -0.047 0.000 2.368 33 G HA2 0.440 4.400 3.960 -0.000 0.000 0.269 33 G HA3 0.440 4.400 3.960 -0.000 0.000 0.269 33 G C -1.624 173.243 174.900 -0.055 0.000 1.291 33 G CA -0.242 44.775 45.100 -0.138 0.000 0.903 33 G HN 1.207 nan 8.290 nan 0.000 0.483 34 S N -0.871 114.785 115.700 -0.073 0.000 2.547 34 S HA 0.788 5.258 4.470 -0.000 0.000 0.281 34 S C -1.045 173.513 174.600 -0.069 0.000 1.118 34 S CA -0.671 57.494 58.200 -0.058 0.000 0.947 34 S CB 1.027 64.209 63.200 -0.030 0.000 1.053 34 S HN 0.735 nan 8.310 nan 0.000 0.482 35 I N 4.496 125.018 120.570 -0.080 0.000 2.498 35 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 35 I C -0.265 175.805 176.117 -0.079 0.000 1.032 35 I CA -0.770 60.483 61.300 -0.079 0.000 1.073 35 I CB 2.169 40.109 38.000 -0.100 0.000 1.251 35 I HN 0.675 nan 8.210 nan 0.000 0.426 36 K N 3.088 123.448 120.400 -0.067 0.000 2.346 36 K HA 0.840 5.160 4.320 -0.000 0.000 0.238 36 K C 0.573 177.133 176.600 -0.067 0.000 1.039 36 K CA -0.386 55.865 56.287 -0.060 0.000 0.861 36 K CB 1.908 34.383 32.500 -0.041 0.000 1.278 36 K HN 0.712 nan 8.250 nan 0.000 0.460 37 G N 0.015 108.782 108.800 -0.056 0.000 2.159 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 37 G C -0.258 174.600 174.900 -0.069 0.000 0.977 37 G CA 0.281 45.350 45.100 -0.051 0.000 0.652 37 G HN 0.352 nan 8.290 nan 0.000 0.531 38 L N 1.381 122.542 121.223 -0.104 0.000 2.399 38 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 38 L C 1.468 178.321 176.870 -0.028 0.000 1.089 38 L CA -0.365 54.375 54.840 -0.166 0.000 0.802 38 L CB 1.208 43.050 42.059 -0.361 0.000 1.180 38 L HN 0.323 nan 8.230 nan 0.000 0.454 39 T N -1.800 112.803 114.554 0.083 0.000 2.918 39 T HA 0.104 4.454 4.350 -0.000 0.000 0.302 39 T C 0.024 174.856 174.700 0.220 0.000 1.045 39 T CA -0.773 61.417 62.100 0.151 0.000 1.114 39 T CB 0.956 69.925 68.868 0.169 0.000 0.965 39 T HN 0.615 nan 8.240 nan 0.000 0.540 40 E N 0.922 121.190 120.200 0.113 0.000 2.502 40 E HA 0.372 4.722 4.350 -0.000 0.000 0.261 40 E C 0.745 177.395 176.600 0.084 0.000 0.974 40 E CA 0.858 57.310 56.400 0.087 0.000 0.936 40 E CB -0.472 29.253 29.700 0.043 0.000 0.926 40 E HN 1.119 nan 8.360 nan 0.000 0.459 41 G N 2.493 111.336 108.800 0.072 0.000 2.331 41 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.479 41 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.479 41 G C -0.983 173.899 174.900 -0.030 0.000 1.262 41 G CA -0.616 44.483 45.100 -0.001 0.000 1.029 41 G HN 0.548 nan 8.290 nan 0.000 0.487 42 L N 1.203 122.349 121.223 -0.128 0.000 2.371 42 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 42 L C 0.220 176.876 176.870 -0.355 0.000 1.124 42 L CA -0.583 54.185 54.840 -0.119 0.000 0.816 42 L CB 0.951 42.970 42.059 -0.066 0.000 1.129 42 L HN 0.555 nan 8.230 nan 0.000 0.448 43 H N 1.387 120.473 119.070 0.026 0.000 2.759 43 H HA 0.232 4.788 4.556 -0.000 0.000 0.354 43 H C -0.068 175.309 175.328 0.083 0.000 1.074 43 H CA -0.649 55.435 56.048 0.060 0.000 1.226 43 H CB 1.996 31.785 29.762 0.044 0.000 1.648 43 H HN 0.757 nan 8.280 nan 0.000 0.529 44 G N 1.456 110.373 108.800 0.195 0.000 2.491 44 G HA2 0.227 4.187 3.960 -0.000 0.000 0.238 44 G HA3 0.227 4.187 3.960 -0.000 0.000 0.238 44 G C -1.023 173.915 174.900 0.064 0.000 1.277 44 G CA 0.121 45.266 45.100 0.075 0.000 0.851 44 G HN 0.386 nan 8.290 nan 0.000 0.573 45 F N 1.850 121.539 119.950 -0.436 0.000 2.730 45 F HA 0.488 5.015 4.527 -0.000 0.000 0.335 45 F C -0.531 175.135 175.800 -0.224 0.000 1.212 45 F CA -0.858 57.002 58.000 -0.234 0.000 1.016 45 F CB 1.128 40.098 39.000 -0.051 0.000 1.290 45 F HN 0.643 nan 8.300 nan 0.000 0.495 46 H N 2.909 121.940 119.070 -0.065 0.000 2.980 46 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 46 H C -1.320 173.957 175.328 -0.085 0.000 1.206 46 H CA -1.461 54.522 56.048 -0.110 0.000 1.126 46 H CB 2.264 31.899 29.762 -0.212 0.000 1.838 46 H HN 0.244 nan 8.280 nan 0.000 0.552 47 V N 2.752 122.707 119.914 0.068 0.000 2.406 47 V HA 0.112 4.232 4.120 -0.000 0.000 0.272 47 V C 0.171 176.339 176.094 0.124 0.000 1.043 47 V CA -0.350 61.989 62.300 0.066 0.000 0.915 47 V CB 0.293 32.136 31.823 0.032 0.000 0.988 47 V HN 0.709 nan 8.190 nan 0.000 0.466 48 H N 2.625 121.691 119.070 -0.006 0.000 2.508 48 H HA 0.231 4.787 4.556 -0.000 0.000 0.344 48 H C 0.848 176.111 175.328 -0.108 0.000 1.192 48 H CA -0.437 55.626 56.048 0.025 0.000 1.290 48 H CB 2.260 32.066 29.762 0.073 0.000 1.571 48 H HN 0.748 nan 8.280 nan 0.000 0.555 49 E N 1.742 121.869 120.200 -0.122 0.000 2.077 49 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 49 E C -0.466 175.803 176.600 -0.551 0.000 0.989 49 E CA 1.063 57.196 56.400 -0.444 0.000 0.800 49 E CB 0.258 29.470 29.700 -0.814 0.000 0.746 49 E HN 0.246 nan 8.360 nan 0.000 0.452 50 F N -0.602 119.365 119.950 0.027 0.000 2.443 50 F HA 0.413 4.940 4.527 -0.000 0.000 0.335 50 F C 0.970 176.751 175.800 -0.032 0.000 1.104 50 F CA -0.812 57.181 58.000 -0.013 0.000 1.013 50 F CB 1.727 40.732 39.000 0.008 0.000 1.136 50 F HN -0.133 nan 8.300 nan 0.000 0.470 51 G N 1.266 110.146 108.800 0.133 0.000 3.455 51 G HA2 0.070 4.030 3.960 -0.000 0.000 0.250 51 G HA3 0.070 4.030 3.960 -0.000 0.000 0.250 51 G C -0.692 174.241 174.900 0.055 0.000 1.071 51 G CA -0.102 45.025 45.100 0.045 0.000 1.812 51 G HN 0.502 nan 8.290 nan 0.000 0.643 52 D N 0.209 120.663 120.400 0.091 0.000 2.453 52 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 52 D C 0.164 176.481 176.300 0.028 0.000 1.088 52 D CA -0.541 53.486 54.000 0.045 0.000 0.854 52 D CB 0.534 41.355 40.800 0.034 0.000 1.076 52 D HN 0.214 nan 8.370 nan 0.000 0.533 53 N N 2.397 121.100 118.700 0.005 0.000 2.273 53 N HA -0.048 4.692 4.740 -0.000 0.000 0.231 53 N C 1.042 176.547 175.510 -0.007 0.000 1.134 53 N CA 0.075 53.123 53.050 -0.003 0.000 0.856 53 N CB 0.542 39.023 38.487 -0.011 0.000 1.068 53 N HN 0.406 nan 8.380 nan 0.000 0.510 54 T N -2.757 111.792 114.554 -0.009 0.000 2.915 54 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 54 T C 1.167 175.860 174.700 -0.011 0.000 1.071 54 T CA 0.757 62.849 62.100 -0.014 0.000 1.132 54 T CB 0.039 68.894 68.868 -0.021 0.000 0.878 54 T HN 0.157 nan 8.240 nan 0.000 0.479 55 A N 0.448 123.264 122.820 -0.006 0.000 2.855 55 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 55 A C 1.179 178.762 177.584 -0.002 0.000 1.076 55 A CA -0.017 52.018 52.037 -0.003 0.000 1.004 55 A CB -0.709 18.291 19.000 0.000 0.000 1.152 55 A HN 1.120 nan 8.150 nan 0.000 0.531 56 G N -0.737 108.058 108.800 -0.007 0.000 2.569 56 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.259 56 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.259 56 G C 1.028 175.918 174.900 -0.017 0.000 1.263 56 G CA 0.004 45.096 45.100 -0.013 0.000 0.928 56 G HN 0.835 nan 8.290 nan 0.000 0.572 57 c N 0.190 118.771 118.600 -0.032 0.000 2.432 57 c HA 0.120 4.690 4.570 -0.000 0.000 0.282 57 c C 3.139 177.213 174.090 -0.028 0.000 1.388 57 c CA 1.775 58.069 56.329 -0.057 0.000 1.777 57 c CB -1.591 40.857 42.510 -0.103 0.000 1.882 57 c HN 0.844 nan 8.230 nan 0.000 0.520 58 T N 1.633 116.189 114.554 0.002 0.000 2.720 58 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 58 T C 1.866 176.605 174.700 0.065 0.000 1.037 58 T CA 2.096 64.218 62.100 0.035 0.000 1.144 58 T CB -0.341 68.546 68.868 0.032 0.000 0.864 58 T HN 0.774 nan 8.240 nan 0.000 0.444 59 S N 1.072 116.803 115.700 0.051 0.000 2.607 59 S HA 0.330 4.800 4.470 -0.000 0.000 0.224 59 S C 2.000 176.692 174.600 0.152 0.000 0.969 59 S CA 0.375 58.619 58.200 0.074 0.000 0.927 59 S CB -0.254 62.962 63.200 0.026 0.000 0.772 59 S HN 0.466 nan 8.310 nan 0.000 0.533 60 A N 1.295 124.205 122.820 0.149 0.000 2.168 60 A HA 0.521 4.841 4.320 -0.000 0.000 0.215 60 A C 1.576 179.368 177.584 0.346 0.000 1.152 60 A CA 0.602 52.765 52.037 0.209 0.000 0.716 60 A CB -1.188 17.850 19.000 0.063 0.000 0.794 60 A HN 1.448 nan 8.150 nan 0.000 0.465 61 G N -0.962 108.050 108.800 0.354 0.000 2.642 61 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.231 61 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.231 61 G C -2.710 172.374 174.900 0.307 0.000 1.338 61 G CA -0.247 45.064 45.100 0.353 0.000 0.883 61 G HN 0.440 nan 8.290 nan 0.000 0.570 62 P HA 0.325 nan 4.420 nan 0.000 0.302 62 P C -0.047 177.134 177.300 -0.199 0.000 1.307 62 P CA -0.517 62.551 63.100 -0.054 0.000 0.754 62 P CB 0.224 31.833 31.700 -0.152 0.000 1.298 63 H N -1.370 117.391 119.070 -0.514 0.000 2.790 63 H HA 0.045 4.601 4.556 -0.000 0.000 0.358 63 H C -0.027 175.110 175.328 -0.319 0.000 1.103 63 H CA -0.635 55.100 56.048 -0.523 0.000 1.426 63 H CB -0.016 29.493 29.762 -0.421 0.000 1.424 63 H HN 0.261 nan 8.280 nan 0.000 0.599 64 F N 3.406 123.229 119.950 -0.212 0.000 2.557 64 F HA -0.036 4.491 4.527 -0.000 0.000 0.384 64 F C 0.203 175.882 175.800 -0.202 0.000 1.057 64 F CA -0.334 57.538 58.000 -0.213 0.000 1.169 64 F CB -0.240 38.665 39.000 -0.157 0.000 1.070 64 F HN 0.487 nan 8.300 nan 0.000 0.554 65 N N 7.738 126.150 118.700 -0.479 0.000 2.697 65 N HA 0.326 5.066 4.740 -0.000 0.000 0.253 65 N C -2.243 173.040 175.510 -0.379 0.000 1.604 65 N CA -1.411 51.375 53.050 -0.439 0.000 0.772 65 N CB 0.574 38.779 38.487 -0.469 0.000 1.267 65 N HN 0.180 nan 8.380 nan 0.000 0.510 66 P HA -0.007 nan 4.420 nan 0.000 0.223 66 P C 0.706 177.899 177.300 -0.177 0.000 1.151 66 P CA 0.896 63.802 63.100 -0.324 0.000 0.787 66 P CB 0.369 31.839 31.700 -0.384 0.000 0.788 67 L N -1.537 119.580 121.223 -0.175 0.000 2.653 67 L HA 0.222 4.562 4.340 -0.000 0.000 0.231 67 L C 0.211 177.048 176.870 -0.056 0.000 1.153 67 L CA -0.189 54.599 54.840 -0.087 0.000 0.933 67 L CB -0.759 41.257 42.059 -0.072 0.000 1.175 67 L HN -0.187 nan 8.230 nan 0.000 0.473 68 S N 1.159 116.821 115.700 -0.062 0.000 3.550 68 S HA -0.146 4.324 4.470 -0.000 0.000 0.372 68 S C 0.460 175.067 174.600 0.013 0.000 0.966 68 S CA 0.600 58.785 58.200 -0.026 0.000 1.229 68 S CB -1.230 61.955 63.200 -0.026 0.000 0.917 68 S HN 0.469 nan 8.310 nan 0.000 0.496 69 R N 0.755 121.289 120.500 0.057 0.000 2.700 69 R HA 0.527 4.867 4.340 -0.000 0.000 0.253 69 R C 0.557 176.896 176.300 0.064 0.000 1.091 69 R CA -0.810 55.309 56.100 0.032 0.000 1.104 69 R CB 0.672 30.960 30.300 -0.019 0.000 1.202 69 R HN 0.288 nan 8.270 nan 0.000 0.532 70 K N 0.462 120.831 120.400 -0.052 0.000 2.098 70 K HA 0.131 4.451 4.320 -0.000 0.000 0.244 70 K C -0.008 176.331 176.600 -0.435 0.000 1.014 70 K CA -0.544 55.686 56.287 -0.094 0.000 0.917 70 K CB 0.376 32.841 32.500 -0.058 0.000 1.072 70 K HN 0.438 nan 8.250 nan 0.000 0.477 71 H N -0.745 117.980 119.070 -0.575 0.000 2.790 71 H HA 0.285 4.841 4.556 -0.000 0.000 0.358 71 H C -0.011 175.120 175.328 -0.329 0.000 1.103 71 H CA 1.031 56.661 56.048 -0.696 0.000 1.426 71 H CB 0.640 30.228 29.762 -0.290 0.000 1.424 71 H HN 0.656 nan 8.280 nan 0.000 0.599 72 G N 1.545 109.828 108.800 -0.862 0.000 2.749 72 G HA2 0.496 4.456 3.960 -0.000 0.000 0.300 72 G HA3 0.496 4.456 3.960 -0.000 0.000 0.300 72 G C -0.444 174.175 174.900 -0.468 0.000 1.352 72 G CA -0.528 44.290 45.100 -0.470 0.000 0.789 72 G HN 0.892 nan 8.290 nan 0.000 0.509 73 G N -0.958 107.721 108.800 -0.202 0.000 2.528 73 G HA2 0.550 4.510 3.960 -0.000 0.000 0.289 73 G HA3 0.550 4.510 3.960 -0.000 0.000 0.289 73 G C -1.161 173.693 174.900 -0.077 0.000 1.192 73 G CA -0.979 44.062 45.100 -0.097 0.000 0.921 73 G HN 0.335 nan 8.290 nan 0.000 0.512 74 P HA -0.012 nan 4.420 nan 0.000 0.223 74 P C 1.211 178.512 177.300 0.001 0.000 1.151 74 P CA 0.838 63.942 63.100 0.007 0.000 0.787 74 P CB 0.329 32.062 31.700 0.055 0.000 0.788 75 K N -0.289 120.109 120.400 -0.004 0.000 2.444 75 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 75 K C 0.247 176.837 176.600 -0.016 0.000 1.024 75 K CA 0.326 56.612 56.287 -0.002 0.000 1.077 75 K CB -0.203 32.299 32.500 0.003 0.000 0.833 75 K HN 0.288 nan 8.250 nan 0.000 0.517 76 D N 0.994 121.372 120.400 -0.037 0.000 2.255 76 D HA 0.014 4.654 4.640 -0.000 0.000 0.249 76 D C 0.973 177.244 176.300 -0.048 0.000 1.078 76 D CA -0.060 53.911 54.000 -0.048 0.000 0.896 76 D CB 1.716 42.471 40.800 -0.075 0.000 1.194 76 D HN 0.047 nan 8.370 nan 0.000 0.429 77 E N 0.933 121.110 120.200 -0.038 0.000 2.106 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 77 E C 0.128 176.698 176.600 -0.051 0.000 0.984 77 E CA 0.759 57.139 56.400 -0.033 0.000 0.806 77 E CB 0.293 29.980 29.700 -0.022 0.000 0.750 77 E HN 0.289 nan 8.360 nan 0.000 0.458 78 E N 0.724 120.885 120.200 -0.066 0.000 1.941 78 E HA 0.106 4.455 4.350 -0.000 0.000 0.275 78 E C -1.039 175.472 176.600 -0.148 0.000 1.113 78 E CA -0.267 56.080 56.400 -0.088 0.000 0.878 78 E CB 0.173 29.826 29.700 -0.077 0.000 1.070 78 E HN 0.167 nan 8.360 nan 0.000 0.399 79 R N 1.503 121.906 120.500 -0.163 0.000 2.716 79 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 79 R C -1.138 175.047 176.300 -0.191 0.000 1.028 79 R CA -0.808 55.139 56.100 -0.255 0.000 0.883 79 R CB 0.425 30.602 30.300 -0.205 0.000 1.250 79 R HN 0.347 nan 8.270 nan 0.000 0.465 80 H N 0.149 119.140 119.070 -0.132 0.000 2.707 80 H HA 0.108 4.664 4.556 -0.000 0.000 0.359 80 H C 0.886 176.111 175.328 -0.172 0.000 1.113 80 H CA -0.409 55.556 56.048 -0.137 0.000 1.422 80 H CB 1.460 31.201 29.762 -0.036 0.000 1.443 80 H HN 0.308 nan 8.280 nan 0.000 0.591 81 V N 2.730 122.551 119.914 -0.155 0.000 2.380 81 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 81 V C 2.277 178.372 176.094 0.001 0.000 1.063 81 V CA 2.343 64.522 62.300 -0.203 0.000 1.055 81 V CB -0.691 30.816 31.823 -0.526 0.000 0.657 81 V HN 1.076 nan 8.190 nan 0.000 0.455 82 G N -0.760 108.078 108.800 0.064 0.000 2.848 82 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 82 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 82 G C 0.184 175.115 174.900 0.051 0.000 1.152 82 G CA -0.067 45.094 45.100 0.102 0.000 0.789 82 G HN 0.461 nan 8.290 nan 0.000 0.531 83 D N 0.877 121.303 120.400 0.044 0.000 2.435 83 D HA 0.181 4.821 4.640 -0.000 0.000 0.230 83 D C 1.195 177.563 176.300 0.113 0.000 1.215 83 D CA -0.009 54.020 54.000 0.048 0.000 0.947 83 D CB 1.032 41.750 40.800 -0.137 0.000 1.048 83 D HN 0.135 nan 8.370 nan 0.000 0.512 84 L N 1.111 122.462 121.223 0.213 0.000 2.628 84 L HA 0.206 4.546 4.340 -0.000 0.000 0.229 84 L C 1.583 178.610 176.870 0.261 0.000 1.137 84 L CA -0.142 54.834 54.840 0.227 0.000 0.909 84 L CB -0.310 41.906 42.059 0.261 0.000 1.137 84 L HN 0.523 nan 8.230 nan 0.000 0.470 85 G N 0.882 109.840 108.800 0.264 0.000 2.514 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 85 G C -0.167 174.867 174.900 0.224 0.000 1.150 85 G CA -0.356 44.878 45.100 0.222 0.000 0.959 85 G HN 0.287 nan 8.290 nan 0.000 0.556 86 N N 0.013 118.802 118.700 0.149 0.000 2.404 86 N HA 0.662 5.402 4.740 -0.000 0.000 0.297 86 N C 0.049 175.571 175.510 0.021 0.000 1.163 86 N CA 0.297 53.409 53.050 0.103 0.000 0.864 86 N CB 2.117 40.645 38.487 0.068 0.000 1.247 86 N HN 1.299 nan 8.380 nan 0.000 0.510 87 V N -1.905 117.984 119.914 -0.041 0.000 2.960 87 V HA 0.718 4.838 4.120 -0.000 0.000 0.315 87 V C -0.068 176.007 176.094 -0.032 0.000 1.087 87 V CA -0.530 61.677 62.300 -0.155 0.000 0.982 87 V CB 1.711 33.274 31.823 -0.434 0.000 1.039 87 V HN 0.529 nan 8.190 nan 0.000 0.437 88 T N 2.764 117.296 114.554 -0.037 0.000 2.786 88 T HA 0.771 5.120 4.350 -0.000 0.000 0.283 88 T C -0.000 174.714 174.700 0.024 0.000 0.992 88 T CA 0.111 62.221 62.100 0.015 0.000 0.954 88 T CB 1.221 70.086 68.868 -0.004 0.000 0.934 88 T HN 1.333 nan 8.240 nan 0.000 0.440 89 A N 3.420 126.292 122.820 0.087 0.000 2.310 89 A HA 0.638 4.958 4.320 -0.000 0.000 0.299 89 A C 0.271 177.876 177.584 0.035 0.000 1.147 89 A CA -0.894 51.170 52.037 0.046 0.000 0.818 89 A CB 0.279 19.317 19.000 0.064 0.000 1.096 89 A HN 0.865 nan 8.150 nan 0.000 0.495 90 D N 1.395 121.801 120.400 0.011 0.000 2.398 90 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 90 D C 0.850 177.158 176.300 0.013 0.000 1.227 90 D CA -0.361 53.644 54.000 0.009 0.000 0.980 90 D CB 0.409 41.209 40.800 -0.000 0.000 1.106 90 D HN 0.413 nan 8.370 nan 0.000 0.493 91 K N -0.306 120.100 120.400 0.010 0.000 2.160 91 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 91 K C 0.967 177.572 176.600 0.009 0.000 1.047 91 K CA 1.843 58.137 56.287 0.011 0.000 0.930 91 K CB -0.715 31.790 32.500 0.008 0.000 0.720 91 K HN 0.535 nan 8.250 nan 0.000 0.450 92 D N -0.480 119.922 120.400 0.004 0.000 2.336 92 D HA 0.093 4.732 4.640 -0.000 0.000 0.229 92 D C 1.083 177.381 176.300 -0.004 0.000 1.061 92 D CA 0.518 54.518 54.000 0.000 0.000 0.875 92 D CB -0.117 40.681 40.800 -0.003 0.000 0.904 92 D HN 0.395 nan 8.370 nan 0.000 0.525 93 G N -0.760 108.039 108.800 -0.001 0.000 2.157 93 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 93 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 93 G C 0.020 174.900 174.900 -0.032 0.000 0.979 93 G CA 0.178 45.271 45.100 -0.011 0.000 0.650 93 G HN 0.388 nan 8.290 nan 0.000 0.529 94 V N 1.016 120.914 119.914 -0.026 0.000 2.407 94 V HA 0.732 4.852 4.120 -0.000 0.000 0.278 94 V C 0.664 176.734 176.094 -0.041 0.000 1.037 94 V CA -0.086 62.192 62.300 -0.036 0.000 0.900 94 V CB 1.509 33.316 31.823 -0.026 0.000 0.983 94 V HN 1.097 nan 8.190 nan 0.000 0.459 95 A N 3.925 126.705 122.820 -0.066 0.000 2.253 95 A HA 0.540 4.860 4.320 -0.000 0.000 0.316 95 A C -0.304 177.230 177.584 -0.083 0.000 1.327 95 A CA -0.584 51.406 52.037 -0.079 0.000 0.917 95 A CB 0.154 19.080 19.000 -0.123 0.000 1.162 95 A HN 0.760 nan 8.150 nan 0.000 0.535 96 D N 2.832 123.196 120.400 -0.059 0.000 2.380 96 D HA 0.299 4.939 4.640 -0.000 0.000 0.230 96 D C -0.189 176.077 176.300 -0.057 0.000 1.154 96 D CA 0.233 54.209 54.000 -0.040 0.000 0.859 96 D CB 1.542 42.334 40.800 -0.013 0.000 1.045 96 D HN 0.214 nan 8.370 nan 0.000 0.495 97 V N 1.904 121.768 119.914 -0.083 0.000 2.546 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 97 V C 0.562 176.656 176.094 -0.000 0.000 1.050 97 V CA -0.036 62.188 62.300 -0.126 0.000 0.981 97 V CB 1.512 33.175 31.823 -0.267 0.000 0.990 97 V HN 0.484 nan 8.190 nan 0.000 0.474 98 S N 5.606 121.306 115.700 -0.001 0.000 2.653 98 S HA 0.686 5.156 4.470 -0.000 0.000 0.268 98 S C -1.223 173.402 174.600 0.042 0.000 1.153 98 S CA -0.423 57.813 58.200 0.061 0.000 1.036 98 S CB 0.367 63.589 63.200 0.037 0.000 1.103 98 S HN 0.560 nan 8.310 nan 0.000 0.466 99 I N 2.950 123.568 120.570 0.081 0.000 2.769 99 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 99 I C -0.627 175.553 176.117 0.104 0.000 1.128 99 I CA -0.582 60.770 61.300 0.087 0.000 1.031 99 I CB 2.391 40.466 38.000 0.126 0.000 1.235 99 I HN 0.593 nan 8.210 nan 0.000 0.423 100 E N 3.611 123.865 120.200 0.090 0.000 2.234 100 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 100 E C -1.935 174.725 176.600 0.101 0.000 0.877 100 E CA -0.528 55.928 56.400 0.095 0.000 0.758 100 E CB 2.271 32.008 29.700 0.062 0.000 1.170 100 E HN 0.566 nan 8.360 nan 0.000 0.415 101 D N 1.346 121.819 120.400 0.121 0.000 2.934 101 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 101 D C -0.709 175.661 176.300 0.117 0.000 1.204 101 D CA -0.415 53.656 54.000 0.118 0.000 0.873 101 D CB 1.935 42.822 40.800 0.143 0.000 1.645 101 D HN 0.217 nan 8.370 nan 0.000 0.502 102 S N 1.184 116.943 115.700 0.098 0.000 2.559 102 S HA 0.095 4.565 4.470 -0.000 0.000 0.226 102 S C 1.359 176.029 174.600 0.116 0.000 1.000 102 S CA -0.279 57.979 58.200 0.097 0.000 0.948 102 S CB 0.665 63.908 63.200 0.071 0.000 0.870 102 S HN 0.391 nan 8.310 nan 0.000 0.497 103 V N 2.512 122.501 119.914 0.124 0.000 2.500 103 V HA 0.141 4.261 4.120 -0.000 0.000 0.243 103 V C 1.111 177.333 176.094 0.213 0.000 1.039 103 V CA 0.671 63.065 62.300 0.157 0.000 1.053 103 V CB -0.389 31.481 31.823 0.078 0.000 0.695 103 V HN 0.570 nan 8.190 nan 0.000 0.463 104 I N -1.420 119.253 120.570 0.172 0.000 2.882 104 I HA 0.514 4.684 4.170 -0.000 0.000 0.286 104 I C 0.103 176.334 176.117 0.190 0.000 1.139 104 I CA 0.442 61.860 61.300 0.196 0.000 1.379 104 I CB 0.968 39.078 38.000 0.183 0.000 1.410 104 I HN 0.085 nan 8.210 nan 0.000 0.594 105 S N 2.732 118.537 115.700 0.174 0.000 2.607 105 S HA 0.559 5.029 4.470 -0.000 0.000 0.273 105 S C -0.090 174.546 174.600 0.061 0.000 1.148 105 S CA -0.886 57.386 58.200 0.121 0.000 0.833 105 S CB 1.668 64.936 63.200 0.113 0.000 1.130 105 S HN 0.697 nan 8.310 nan 0.000 0.470 106 L N 2.475 123.722 121.223 0.040 0.000 2.700 106 L HA 0.375 4.715 4.340 -0.000 0.000 0.234 106 L C 0.141 177.011 176.870 -0.001 0.000 1.156 106 L CA -0.098 54.736 54.840 -0.008 0.000 0.946 106 L CB -0.165 41.898 42.059 0.006 0.000 1.216 106 L HN 0.672 nan 8.230 nan 0.000 0.493 107 S N -1.754 113.958 115.700 0.020 0.000 2.578 107 S HA 0.799 5.269 4.470 -0.000 0.000 0.272 107 S C -0.268 174.349 174.600 0.029 0.000 1.145 107 S CA -0.174 58.036 58.200 0.017 0.000 0.835 107 S CB 2.150 65.359 63.200 0.014 0.000 1.104 107 S HN 0.357 nan 8.310 nan 0.000 0.458 108 G N 1.546 110.361 108.800 0.025 0.000 2.548 108 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.208 108 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.208 108 G C -0.257 174.676 174.900 0.057 0.000 1.308 108 G CA 0.311 45.423 45.100 0.021 0.000 0.924 108 G HN 0.752 nan 8.290 nan 0.000 0.540 109 D N -0.154 120.272 120.400 0.043 0.000 2.224 109 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 109 D C 1.527 178.009 176.300 0.304 0.000 0.965 109 D CA 1.346 55.418 54.000 0.121 0.000 0.852 109 D CB -0.140 40.700 40.800 0.068 0.000 0.947 109 D HN 0.634 nan 8.370 nan 0.000 0.494 110 H N -0.579 118.565 119.070 0.123 0.000 2.537 110 H HA 0.184 4.740 4.556 -0.000 0.000 0.295 110 H C 0.312 175.804 175.328 0.274 0.000 1.054 110 H CA -0.812 55.360 56.048 0.207 0.000 1.156 110 H CB 0.298 30.124 29.762 0.107 0.000 1.468 110 H HN 0.006 nan 8.280 nan 0.000 0.551 111 C N 2.400 121.864 119.300 0.273 0.000 2.648 111 C HA 0.039 4.499 4.460 -0.000 0.000 0.419 111 C C 2.003 176.953 174.990 -0.067 0.000 1.352 111 C CA -0.256 58.815 59.018 0.089 0.000 1.816 111 C CB -1.327 26.432 27.740 0.032 0.000 2.598 111 C HN 0.715 nan 8.230 nan 0.000 0.598 112 I N 5.247 125.726 120.570 -0.152 0.000 3.928 112 I HA 0.342 4.512 4.170 -0.000 0.000 0.335 112 I C 0.215 176.125 176.117 -0.347 0.000 1.325 112 I CA -0.188 60.904 61.300 -0.347 0.000 1.107 112 I CB -0.397 37.435 38.000 -0.280 0.000 1.014 112 I HN 0.364 nan 8.210 nan 0.000 0.400 113 I N 3.371 123.788 120.570 -0.255 0.000 2.648 113 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 113 I C 1.548 177.552 176.117 -0.190 0.000 1.153 113 I CA 1.245 62.413 61.300 -0.220 0.000 1.426 113 I CB 0.202 38.114 38.000 -0.145 0.000 1.381 113 I HN 0.585 nan 8.210 nan 0.000 0.571 114 G N 6.032 114.734 108.800 -0.163 0.000 2.176 114 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 114 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 114 G C 0.596 175.415 174.900 -0.136 0.000 0.979 114 G CA -0.132 44.897 45.100 -0.119 0.000 0.641 114 G HN 0.592 nan 8.290 nan 0.000 0.530 115 R N -0.609 119.765 120.500 -0.209 0.000 2.843 115 R HA 0.707 5.047 4.340 -0.000 0.000 0.232 115 R C -0.534 175.679 176.300 -0.145 0.000 1.305 115 R CA -0.335 55.633 56.100 -0.220 0.000 1.096 115 R CB 0.696 30.747 30.300 -0.415 0.000 1.455 115 R HN 0.106 nan 8.270 nan 0.000 0.520 116 T N 1.622 116.118 114.554 -0.096 0.000 2.792 116 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 116 T C -0.956 173.718 174.700 -0.042 0.000 0.990 116 T CA -0.584 61.485 62.100 -0.052 0.000 0.960 116 T CB 1.067 69.925 68.868 -0.016 0.000 0.939 116 T HN 0.150 nan 8.240 nan 0.000 0.439 117 L N 5.477 126.668 121.223 -0.054 0.000 2.305 117 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 117 L C -0.888 175.913 176.870 -0.116 0.000 1.085 117 L CA -0.060 54.730 54.840 -0.082 0.000 0.813 117 L CB 0.741 42.783 42.059 -0.028 0.000 1.157 117 L HN 0.409 nan 8.230 nan 0.000 0.436 118 V N 5.727 125.550 119.914 -0.151 0.000 2.604 118 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 118 V C -0.592 175.412 176.094 -0.149 0.000 1.043 118 V CA -0.776 61.394 62.300 -0.216 0.000 0.888 118 V CB 1.941 33.499 31.823 -0.442 0.000 0.995 118 V HN 0.562 nan 8.190 nan 0.000 0.429 119 V N 4.866 124.719 119.914 -0.102 0.000 2.459 119 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 119 V C -0.367 175.666 176.094 -0.101 0.000 1.029 119 V CA -0.216 62.109 62.300 0.041 0.000 0.874 119 V CB 1.376 33.275 31.823 0.126 0.000 0.985 119 V HN 0.908 nan 8.190 nan 0.000 0.438 120 H N 3.523 122.664 119.070 0.119 0.000 2.559 120 H HA 0.314 4.870 4.556 -0.000 0.000 0.343 120 H C 0.671 176.144 175.328 0.242 0.000 1.209 120 H CA -0.001 56.136 56.048 0.148 0.000 1.287 120 H CB 1.929 31.784 29.762 0.156 0.000 1.650 120 H HN 0.830 nan 8.280 nan 0.000 0.567 121 E N 1.107 121.511 120.200 0.340 0.000 2.051 121 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 121 E C -0.303 176.438 176.600 0.234 0.000 0.991 121 E CA 1.208 57.772 56.400 0.273 0.000 0.799 121 E CB 0.372 30.180 29.700 0.180 0.000 0.748 121 E HN 0.408 nan 8.360 nan 0.000 0.449 122 K N -0.653 119.839 120.400 0.153 0.000 2.346 122 K HA 0.546 4.865 4.320 -0.000 0.000 0.238 122 K C -0.906 175.680 176.600 -0.023 0.000 1.039 122 K CA -0.599 55.691 56.287 0.006 0.000 0.861 122 K CB 1.746 34.263 32.500 0.028 0.000 1.278 122 K HN 0.058 nan 8.250 nan 0.000 0.460 123 A N 1.217 123.994 122.820 -0.072 0.000 2.498 123 A HA 0.004 4.324 4.320 -0.000 0.000 0.239 123 A C -0.249 177.357 177.584 0.038 0.000 1.068 123 A CA 0.083 52.102 52.037 -0.030 0.000 0.766 123 A CB 0.029 19.008 19.000 -0.036 0.000 1.003 123 A HN 0.668 nan 8.150 nan 0.000 0.497 124 D N 1.237 121.693 120.400 0.094 0.000 2.348 124 D HA 0.101 4.741 4.640 -0.000 0.000 0.253 124 D C 0.332 176.711 176.300 0.133 0.000 1.161 124 D CA -0.076 54.024 54.000 0.166 0.000 0.876 124 D CB 0.964 41.954 40.800 0.318 0.000 1.160 124 D HN 0.542 nan 8.370 nan 0.000 0.459 125 D N 3.596 124.063 120.400 0.111 0.000 2.349 125 D HA -0.056 4.584 4.640 -0.000 0.000 0.224 125 D C 1.188 177.551 176.300 0.104 0.000 1.029 125 D CA -0.105 53.945 54.000 0.083 0.000 0.879 125 D CB -0.572 40.257 40.800 0.048 0.000 0.906 125 D HN 0.556 nan 8.370 nan 0.000 0.528 126 L N -1.264 120.065 121.223 0.177 0.000 4.040 126 L HA -0.227 4.113 4.340 -0.000 0.000 0.410 126 L C 1.312 178.231 176.870 0.083 0.000 1.187 126 L CA 0.209 55.120 54.840 0.119 0.000 0.956 126 L CB -2.209 39.881 42.059 0.051 0.000 2.022 126 L HN 0.417 nan 8.230 nan 0.000 0.897 127 G N -0.564 108.348 108.800 0.187 0.000 2.159 127 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 127 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 127 G C 0.568 175.495 174.900 0.044 0.000 0.977 127 G CA 0.607 45.778 45.100 0.118 0.000 0.652 127 G HN 0.530 nan 8.290 nan 0.000 0.531 128 K N 0.225 120.649 120.400 0.041 0.000 2.437 128 K HA 0.357 4.677 4.320 -0.000 0.000 0.205 128 K C 2.044 178.655 176.600 0.017 0.000 1.026 128 K CA 0.306 56.605 56.287 0.020 0.000 1.153 128 K CB 0.595 33.105 32.500 0.016 0.000 0.863 128 K HN 0.266 nan 8.250 nan 0.000 0.502 129 G N 0.412 109.224 108.800 0.020 0.000 2.813 129 G HA2 0.032 3.992 3.960 -0.000 0.000 0.209 129 G HA3 0.032 3.992 3.960 -0.000 0.000 0.209 129 G C 1.102 176.005 174.900 0.005 0.000 1.150 129 G CA 0.380 45.487 45.100 0.011 0.000 0.785 129 G HN 0.391 nan 8.290 nan 0.000 0.535 130 G N 0.262 109.064 108.800 0.004 0.000 2.196 130 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 130 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 130 G C 0.451 175.350 174.900 -0.002 0.000 0.975 130 G CA 0.857 45.957 45.100 0.001 0.000 0.648 130 G HN 1.011 nan 8.290 nan 0.000 0.538 131 N N -0.447 118.251 118.700 -0.003 0.000 2.525 131 N HA 0.549 5.289 4.740 -0.000 0.000 0.288 131 N C 0.756 176.260 175.510 -0.010 0.000 1.242 131 N CA -0.312 52.734 53.050 -0.006 0.000 0.905 131 N CB 0.847 39.330 38.487 -0.007 0.000 1.258 131 N HN 0.126 nan 8.380 nan 0.000 0.551 132 E N -0.417 119.776 120.200 -0.012 0.000 2.150 132 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 132 E C 1.168 177.751 176.600 -0.027 0.000 0.985 132 E CA 1.081 57.471 56.400 -0.016 0.000 0.814 132 E CB -0.022 29.670 29.700 -0.014 0.000 0.752 132 E HN 0.660 nan 8.360 nan 0.000 0.466 133 E N 0.129 120.310 120.200 -0.032 0.000 2.085 133 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 133 E C 1.960 178.517 176.600 -0.073 0.000 0.994 133 E CA 1.428 57.797 56.400 -0.053 0.000 0.801 133 E CB -0.657 29.019 29.700 -0.041 0.000 0.743 133 E HN 0.204 nan 8.360 nan 0.000 0.453 134 S N -0.964 114.710 115.700 -0.043 0.000 2.370 134 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 134 S C 1.992 176.583 174.600 -0.015 0.000 1.033 134 S CA 2.216 60.398 58.200 -0.029 0.000 1.011 134 S CB -0.785 62.417 63.200 0.003 0.000 0.852 134 S HN 0.604 nan 8.310 nan 0.000 0.457 135 T N -1.880 112.668 114.554 -0.010 0.000 3.113 135 T HA 0.180 4.530 4.350 -0.000 0.000 0.263 135 T C 1.402 176.113 174.700 0.020 0.000 1.143 135 T CA 0.637 62.744 62.100 0.013 0.000 1.090 135 T CB -0.091 68.778 68.868 0.001 0.000 0.922 135 T HN 0.441 nan 8.240 nan 0.000 0.521 136 K N 0.517 120.880 120.400 -0.061 0.000 2.312 136 K HA 0.132 4.452 4.320 -0.000 0.000 0.206 136 K C 2.114 178.496 176.600 -0.364 0.000 1.121 136 K CA 1.065 57.292 56.287 -0.098 0.000 0.923 136 K CB 0.535 32.965 32.500 -0.117 0.000 1.162 136 K HN 0.443 nan 8.250 nan 0.000 0.478 137 T N -3.462 110.799 114.554 -0.488 0.000 3.043 137 T HA 0.243 4.593 4.350 -0.000 0.000 0.272 137 T C 1.188 175.457 174.700 -0.718 0.000 0.990 137 T CA 0.387 62.082 62.100 -0.675 0.000 0.897 137 T CB 1.124 69.789 68.868 -0.338 0.000 1.111 137 T HN 0.306 nan 8.240 nan 0.000 0.529 138 G N 2.567 110.988 108.800 -0.631 0.000 2.148 138 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 138 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 138 G C 0.392 175.242 174.900 -0.083 0.000 0.981 138 G CA 0.039 44.995 45.100 -0.240 0.000 0.670 138 G HN 0.607 nan 8.290 nan 0.000 0.528 139 N N -1.974 116.659 118.700 -0.111 0.000 2.725 139 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 139 N C 1.390 176.881 175.510 -0.031 0.000 1.103 139 N CA 1.521 54.540 53.050 -0.053 0.000 0.707 139 N CB -1.338 37.136 38.487 -0.022 0.000 1.043 139 N HN 1.595 nan 8.380 nan 0.000 0.553 140 A N -0.201 122.578 122.820 -0.067 0.000 2.235 140 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 140 A C 1.597 179.202 177.584 0.035 0.000 1.172 140 A CA 1.588 53.593 52.037 -0.052 0.000 0.786 140 A CB -0.230 18.661 19.000 -0.182 0.000 0.804 140 A HN 1.152 nan 8.150 nan 0.000 0.479 141 G N -0.279 108.553 108.800 0.053 0.000 2.562 141 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.250 141 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.250 141 G C 0.433 175.493 174.900 0.268 0.000 1.269 141 G CA 0.410 45.588 45.100 0.131 0.000 0.919 141 G HN 1.781 nan 8.290 nan 0.000 0.574 142 S N -0.221 115.607 115.700 0.214 0.000 2.589 142 S HA 0.538 5.008 4.470 -0.000 0.000 0.265 142 S C 0.464 175.180 174.600 0.193 0.000 1.342 142 S CA 0.456 58.769 58.200 0.188 0.000 1.005 142 S CB 0.902 64.163 63.200 0.102 0.000 0.909 142 S HN 0.824 nan 8.310 nan 0.000 0.555 143 R N 1.635 122.160 120.500 0.042 0.000 2.204 143 R HA 0.351 4.691 4.340 -0.000 0.000 0.341 143 R C 0.507 176.749 176.300 -0.098 0.000 1.035 143 R CA -0.313 55.687 56.100 -0.167 0.000 0.887 143 R CB 0.372 30.546 30.300 -0.209 0.000 1.114 143 R HN 0.637 nan 8.270 nan 0.000 0.473 144 L N 1.299 122.468 121.223 -0.089 0.000 2.131 144 L HA 0.168 4.508 4.340 -0.000 0.000 0.206 144 L C 0.864 177.693 176.870 -0.067 0.000 1.087 144 L CA 0.646 55.456 54.840 -0.050 0.000 0.767 144 L CB -0.009 42.030 42.059 -0.033 0.000 0.917 144 L HN 0.611 nan 8.230 nan 0.000 0.441 145 A N -1.031 121.733 122.820 -0.093 0.000 2.604 145 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 145 A C -1.173 176.354 177.584 -0.095 0.000 1.067 145 A CA -0.547 51.444 52.037 -0.076 0.000 0.683 145 A CB 1.294 20.262 19.000 -0.054 0.000 1.281 145 A HN 0.237 nan 8.150 nan 0.000 0.407 146 c N -0.853 117.701 118.600 -0.076 0.000 3.321 146 c HA 1.054 5.624 4.570 -0.000 0.000 0.329 146 c C 0.073 174.133 174.090 -0.049 0.000 1.394 146 c CA -0.017 56.263 56.329 -0.082 0.000 1.291 146 c CB 1.217 43.654 42.510 -0.122 0.000 1.606 146 c HN 2.475 nan 8.230 nan 0.000 0.463 147 G N -0.061 108.714 108.800 -0.041 0.000 2.646 147 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 147 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 147 G C -1.564 173.318 174.900 -0.030 0.000 1.445 147 G CA -0.503 44.581 45.100 -0.027 0.000 0.814 147 G HN 1.321 nan 8.290 nan 0.000 0.495 148 V N 1.028 120.923 119.914 -0.031 0.000 2.583 148 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 148 V C 0.579 176.639 176.094 -0.058 0.000 1.051 148 V CA -0.306 61.966 62.300 -0.046 0.000 1.010 148 V CB 1.286 33.085 31.823 -0.040 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.184 124.689 120.570 -0.108 0.000 2.379 149 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 149 I C 0.960 176.990 176.117 -0.144 0.000 1.063 149 I CA 0.611 61.812 61.300 -0.165 0.000 1.351 149 I CB 0.577 38.360 38.000 -0.362 0.000 1.410 149 I HN 0.761 nan 8.210 nan 0.000 0.505 150 G N 6.617 115.362 108.800 -0.092 0.000 2.473 150 G HA2 0.671 4.631 3.960 -0.000 0.000 0.321 150 G HA3 0.671 4.631 3.960 -0.000 0.000 0.321 150 G C -0.466 174.399 174.900 -0.058 0.000 1.200 150 G CA -0.799 44.261 45.100 -0.067 0.000 0.963 150 G HN 0.464 nan 8.290 nan 0.000 0.483 151 I N 1.192 121.734 120.570 -0.046 0.000 2.556 151 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 151 I C 0.904 177.015 176.117 -0.010 0.000 1.114 151 I CA 0.054 61.337 61.300 -0.029 0.000 1.418 151 I CB 1.148 39.134 38.000 -0.023 0.000 1.394 151 I HN 0.494 nan 8.210 nan 0.000 0.552 152 A N 5.988 128.812 122.820 0.005 0.000 2.330 152 A HA 0.468 4.787 4.320 -0.000 0.000 0.329 152 A C -0.241 177.357 177.584 0.024 0.000 1.135 152 A CA -0.581 51.466 52.037 0.016 0.000 0.817 152 A CB 1.259 20.274 19.000 0.025 0.000 1.269 152 A HN 0.732 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.815 119.800 0.025 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481