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 1hl4_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX XSRLAcGVIG 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N -1.614 112.967 114.554 0.046 0.000 3.001 2 T HA 0.406 4.760 4.350 0.006 0.000 0.251 2 T C 0.430 175.189 174.700 0.098 0.000 1.040 2 T CA 0.653 62.793 62.100 0.067 0.000 0.985 2 T CB -0.171 68.735 68.868 0.063 0.000 1.011 2 T HN 0.589 nan 8.240 nan 0.000 0.509 3 K N 0.430 120.883 120.400 0.088 0.000 2.464 3 K HA 0.792 5.116 4.320 0.006 0.000 0.253 3 K C -1.395 175.256 176.600 0.085 0.000 0.933 3 K CA -0.716 55.639 56.287 0.115 0.000 0.801 3 K CB 2.546 35.115 32.500 0.115 0.000 1.271 3 K HN 0.264 nan 8.250 nan 0.000 0.430 4 A N 1.367 124.263 122.820 0.126 0.000 2.569 4 A HA 0.879 5.202 4.320 0.006 0.000 0.290 4 A C -1.676 176.016 177.584 0.179 0.000 1.136 4 A CA -0.727 51.373 52.037 0.106 0.000 0.710 4 A CB 1.999 20.995 19.000 -0.007 0.000 1.303 4 A HN 0.404 nan 8.150 nan 0.000 0.413 5 V N -0.905 119.093 119.914 0.139 0.000 3.087 5 V HA 0.672 4.795 4.120 0.006 0.000 0.306 5 V C -1.523 174.633 176.094 0.103 0.000 1.187 5 V CA -0.234 62.116 62.300 0.084 0.000 0.999 5 V CB 1.884 33.698 31.823 -0.014 0.000 1.049 5 V HN 1.742 nan 8.190 nan 0.000 0.431 6 C N 5.430 124.777 119.300 0.079 0.000 2.516 6 C HA 0.751 5.215 4.460 0.006 0.000 0.338 6 C C -0.853 174.149 174.990 0.019 0.000 1.132 6 C CA -0.377 58.686 59.018 0.074 0.000 1.310 6 C CB 0.687 28.526 27.740 0.166 0.000 1.898 6 C HN 0.805 nan 8.230 nan 0.000 0.452 7 V N 7.103 127.022 119.914 0.008 0.000 2.406 7 V HA 0.405 4.529 4.120 0.006 0.000 0.272 7 V C -0.324 175.773 176.094 0.005 0.000 1.043 7 V CA -0.299 61.999 62.300 -0.003 0.000 0.915 7 V CB 1.000 32.817 31.823 -0.009 0.000 0.988 7 V HN 0.658 nan 8.190 nan 0.000 0.466 8 L N 6.316 127.542 121.223 0.006 0.000 2.264 8 L HA 0.616 4.960 4.340 0.006 0.000 0.289 8 L C 0.077 176.944 176.870 -0.004 0.000 1.044 8 L CA -0.185 54.661 54.840 0.010 0.000 0.807 8 L CB 0.621 42.700 42.059 0.034 0.000 1.192 8 L HN 0.589 nan 8.230 nan 0.000 0.425 9 K N 1.071 121.465 120.400 -0.010 0.000 2.508 9 K HA 0.861 5.185 4.320 0.006 0.000 0.260 9 K C -0.322 176.265 176.600 -0.022 0.000 0.949 9 K CA -0.791 55.487 56.287 -0.016 0.000 0.834 9 K CB 2.874 35.365 32.500 -0.014 0.000 1.365 9 K HN 0.741 nan 8.250 nan 0.000 0.437 10 G N -0.221 108.565 108.800 -0.023 0.000 3.022 10 G HA2 0.158 4.122 3.960 0.006 0.000 0.284 10 G HA3 0.158 4.122 3.960 0.006 0.000 0.284 10 G C -0.350 174.537 174.900 -0.021 0.000 1.375 10 G CA -0.435 44.649 45.100 -0.027 0.000 0.902 10 G HN 0.537 nan 8.290 nan 0.000 0.538 11 D N -0.332 120.055 120.400 -0.021 0.000 2.219 11 D HA 0.017 4.660 4.640 0.006 0.000 0.205 11 D C 1.616 177.909 176.300 -0.013 0.000 0.970 11 D CA 1.441 55.432 54.000 -0.015 0.000 0.851 11 D CB 0.174 40.966 40.800 -0.014 0.000 0.943 11 D HN 0.376 nan 8.370 nan 0.000 0.488 12 G N 0.507 109.299 108.800 -0.014 0.000 2.940 12 G HA2 0.307 4.271 3.960 0.006 0.000 0.164 12 G HA3 0.307 4.271 3.960 0.006 0.000 0.164 12 G C -1.735 173.156 174.900 -0.015 0.000 1.326 12 G CA -0.425 44.668 45.100 -0.012 0.000 1.020 12 G HN -0.038 nan 8.290 nan 0.000 0.586 13 P HA 0.199 nan 4.420 nan 0.000 0.245 13 P C 0.207 177.490 177.300 -0.027 0.000 1.203 13 P CA -0.184 62.905 63.100 -0.019 0.000 0.792 13 P CB 0.272 31.962 31.700 -0.016 0.000 0.997 14 V N 2.864 122.757 119.914 -0.035 0.000 2.529 14 V HA 0.091 4.214 4.120 0.006 0.000 0.292 14 V C 0.525 176.598 176.094 -0.035 0.000 1.028 14 V CA 0.531 62.802 62.300 -0.048 0.000 1.074 14 V CB -0.552 31.233 31.823 -0.063 0.000 0.958 14 V HN 0.306 nan 8.190 nan 0.000 0.481 15 Q N 4.081 123.860 119.800 -0.035 0.000 2.482 15 Q HA 0.831 5.175 4.340 0.006 0.000 0.286 15 Q C -0.521 175.463 176.000 -0.027 0.000 1.007 15 Q CA -0.643 55.145 55.803 -0.025 0.000 0.801 15 Q CB 2.714 31.439 28.738 -0.022 0.000 1.455 15 Q HN 0.818 nan 8.270 nan 0.000 0.398 16 G N 0.544 109.332 108.800 -0.021 0.000 2.342 16 G HA2 0.516 4.480 3.960 0.006 0.000 0.297 16 G HA3 0.516 4.480 3.960 0.006 0.000 0.297 16 G C -1.856 173.026 174.900 -0.030 0.000 1.313 16 G CA -0.804 44.280 45.100 -0.027 0.000 0.830 16 G HN 0.587 nan 8.290 nan 0.000 0.506 17 I N 0.701 121.239 120.570 -0.053 0.000 2.548 17 I HA 0.392 4.566 4.170 0.006 0.000 0.287 17 I C -1.068 174.960 176.117 -0.149 0.000 1.103 17 I CA -0.734 60.516 61.300 -0.083 0.000 1.049 17 I CB 2.054 40.001 38.000 -0.088 0.000 1.232 17 I HN 0.186 nan 8.210 nan 0.000 0.429 18 I N 5.023 125.488 120.570 -0.175 0.000 2.433 18 I HA 0.362 4.536 4.170 0.006 0.000 0.292 18 I C -0.390 175.402 176.117 -0.543 0.000 1.001 18 I CA -0.702 60.395 61.300 -0.338 0.000 1.119 18 I CB 1.602 39.481 38.000 -0.202 0.000 1.289 18 I HN 0.568 nan 8.210 nan 0.000 0.438 19 N N 5.870 124.022 118.700 -0.914 0.000 2.456 19 N HA 0.665 5.408 4.740 0.006 0.000 0.296 19 N C -1.293 173.614 175.510 -1.006 0.000 1.102 19 N CA -0.323 52.094 53.050 -1.054 0.000 0.924 19 N CB 1.414 38.853 38.487 -1.747 0.000 1.186 19 N HN 0.240 nan 8.380 nan 0.000 0.492 20 F N 0.011 119.781 119.950 -0.300 0.000 2.540 20 F HA 0.433 4.962 4.527 0.003 0.000 0.317 20 F C 0.071 175.953 175.800 0.138 0.000 1.104 20 F CA -0.752 57.246 58.000 -0.004 0.000 0.913 20 F CB 2.000 41.002 39.000 0.004 0.000 1.170 20 F HN 0.366 nan 8.300 nan 0.000 0.450 21 E N 2.539 123.022 120.200 0.471 0.000 2.278 21 E HA 0.284 4.638 4.350 0.006 0.000 0.272 21 E C -1.750 174.998 176.600 0.246 0.000 0.890 21 E CA -0.682 55.928 56.400 0.351 0.000 0.770 21 E CB 1.887 31.832 29.700 0.408 0.000 1.212 21 E HN 0.724 nan 8.360 nan 0.000 0.415 22 Q N 4.433 124.336 119.800 0.171 0.000 2.320 22 Q HA 0.264 4.608 4.340 0.006 0.000 0.268 22 Q C 0.133 176.185 176.000 0.087 0.000 1.023 22 Q CA -0.439 55.437 55.803 0.121 0.000 0.744 22 Q CB 1.174 29.974 28.738 0.104 0.000 1.246 22 Q HN 0.551 nan 8.270 nan 0.000 0.462 23 K N 1.913 122.356 120.400 0.071 0.000 2.057 23 K HA -0.074 4.249 4.320 0.006 0.000 0.206 23 K C -0.089 176.535 176.600 0.040 0.000 1.050 23 K CA 1.182 57.499 56.287 0.050 0.000 0.935 23 K CB 0.230 32.753 32.500 0.037 0.000 0.715 23 K HN 0.616 nan 8.250 nan 0.000 0.439 24 E N -0.208 120.015 120.200 0.038 0.000 2.367 24 E HA 0.168 4.522 4.350 0.006 0.000 0.273 24 E C 0.128 176.745 176.600 0.029 0.000 0.903 24 E CA -0.421 55.996 56.400 0.029 0.000 0.764 24 E CB 1.815 31.528 29.700 0.022 0.000 1.252 24 E HN -0.113 nan 8.360 nan 0.000 0.446 25 S N 2.685 118.398 115.700 0.022 0.000 2.374 25 S HA -0.254 4.219 4.470 0.006 0.000 0.227 25 S C 0.864 175.472 174.600 0.014 0.000 1.037 25 S CA 2.163 60.374 58.200 0.017 0.000 1.024 25 S CB -0.608 62.597 63.200 0.009 0.000 0.861 25 S HN 0.622 nan 8.310 nan 0.000 0.456 26 N N 0.941 119.648 118.700 0.011 0.000 2.383 26 N HA 0.288 5.031 4.740 0.006 0.000 0.192 26 N C 0.551 176.072 175.510 0.018 0.000 1.141 26 N CA 0.217 53.271 53.050 0.007 0.000 0.851 26 N CB 0.361 38.849 38.487 0.001 0.000 0.976 26 N HN 0.497 nan 8.380 nan 0.000 0.465 27 G N 0.900 109.717 108.800 0.029 0.000 2.522 27 G HA2 0.425 4.389 3.960 0.006 0.000 0.304 27 G HA3 0.425 4.389 3.960 0.006 0.000 0.304 27 G C -2.626 172.307 174.900 0.054 0.000 1.210 27 G CA -1.115 44.008 45.100 0.037 0.000 0.960 27 G HN -0.098 nan 8.290 nan 0.000 0.497 28 P HA 0.327 nan 4.420 nan 0.000 0.274 28 P C -0.585 176.775 177.300 0.100 0.000 1.231 28 P CA -0.461 62.684 63.100 0.075 0.000 0.790 28 P CB 1.300 33.037 31.700 0.062 0.000 0.951 29 V N 2.782 122.776 119.914 0.133 0.000 2.398 29 V HA 0.277 4.400 4.120 0.006 0.000 0.286 29 V C 0.325 176.549 176.094 0.217 0.000 1.026 29 V CA -0.579 61.835 62.300 0.190 0.000 0.868 29 V CB 1.009 32.972 31.823 0.233 0.000 0.982 29 V HN 0.410 nan 8.190 nan 0.000 0.443 30 K N 3.322 123.866 120.400 0.240 0.000 2.258 30 K HA 0.560 4.884 4.320 0.006 0.000 0.284 30 K C -0.573 176.278 176.600 0.419 0.000 1.051 30 K CA -0.199 56.242 56.287 0.257 0.000 0.923 30 K CB 1.768 34.353 32.500 0.143 0.000 1.046 30 K HN 0.547 nan 8.250 nan 0.000 0.474 31 V N 4.762 124.870 119.914 0.324 0.000 2.540 31 V HA 0.842 4.966 4.120 0.006 0.000 0.302 31 V C -1.902 174.362 176.094 0.284 0.000 1.035 31 V CA -0.409 61.978 62.300 0.147 0.000 0.873 31 V CB 0.430 32.185 31.823 -0.114 0.000 0.992 31 V HN 0.921 nan 8.190 nan 0.000 0.428 32 W N 4.720 125.915 121.300 -0.174 0.000 3.153 32 W HA 0.930 5.593 4.660 0.004 0.000 0.316 32 W C -0.496 175.952 176.519 -0.119 0.000 1.255 32 W CA -0.052 57.224 57.345 -0.115 0.000 1.192 32 W CB 0.551 29.967 29.460 -0.073 0.000 1.400 32 W HN 1.296 nan 8.180 nan 0.000 0.568 33 G N 0.494 109.265 108.800 -0.048 0.000 2.441 33 G HA2 0.436 4.400 3.960 0.006 0.000 0.222 33 G HA3 0.436 4.400 3.960 0.006 0.000 0.222 33 G C -1.497 173.372 174.900 -0.051 0.000 1.254 33 G CA -0.204 44.816 45.100 -0.133 0.000 0.959 33 G HN 1.146 nan 8.290 nan 0.000 0.474 34 S N -0.693 114.963 115.700 -0.073 0.000 2.572 34 S HA 0.729 5.203 4.470 0.006 0.000 0.274 34 S C -1.148 173.415 174.600 -0.063 0.000 1.150 34 S CA -0.578 57.588 58.200 -0.056 0.000 0.944 34 S CB 0.877 64.058 63.200 -0.030 0.000 1.071 34 S HN 0.702 nan 8.310 nan 0.000 0.479 35 I N 4.653 125.179 120.570 -0.073 0.000 2.465 35 I HA 0.521 4.695 4.170 0.006 0.000 0.291 35 I C -0.202 175.874 176.117 -0.067 0.000 1.014 35 I CA -0.745 60.514 61.300 -0.069 0.000 1.093 35 I CB 2.077 40.023 38.000 -0.090 0.000 1.267 35 I HN 0.591 nan 8.210 nan 0.000 0.431 36 K N 2.968 123.335 120.400 -0.056 0.000 2.352 36 K HA 0.846 5.170 4.320 0.006 0.000 0.240 36 K C 0.511 177.078 176.600 -0.056 0.000 1.017 36 K CA -0.523 55.734 56.287 -0.050 0.000 0.851 36 K CB 1.889 34.368 32.500 -0.034 0.000 1.261 36 K HN 0.732 nan 8.250 nan 0.000 0.451 37 G N -0.114 108.658 108.800 -0.046 0.000 2.136 37 G HA2 -0.176 3.788 3.960 0.006 0.000 0.242 37 G HA3 -0.176 3.788 3.960 0.006 0.000 0.242 37 G C -0.646 174.218 174.900 -0.060 0.000 0.989 37 G CA 0.012 45.087 45.100 -0.042 0.000 0.682 37 G HN 0.268 nan 8.290 nan 0.000 0.522 38 L N 1.922 123.095 121.223 -0.083 0.000 2.334 38 L HA 0.631 4.975 4.340 0.006 0.000 0.277 38 L C 1.467 178.332 176.870 -0.009 0.000 1.075 38 L CA -0.158 54.599 54.840 -0.137 0.000 0.804 38 L CB 1.102 43.010 42.059 -0.252 0.000 1.174 38 L HN 0.413 nan 8.230 nan 0.000 0.438 39 T N 0.004 114.608 114.554 0.083 0.000 2.901 39 T HA 0.147 4.501 4.350 0.006 0.000 0.301 39 T C 0.302 175.137 174.700 0.225 0.000 1.012 39 T CA -0.712 61.478 62.100 0.151 0.000 1.135 39 T CB 0.385 69.351 68.868 0.164 0.000 0.936 39 T HN 0.585 nan 8.240 nan 0.000 0.539 40 E N 1.378 121.646 120.200 0.114 0.000 2.502 40 E HA 0.365 4.718 4.350 0.006 0.000 0.261 40 E C 0.815 177.456 176.600 0.068 0.000 0.974 40 E CA 1.036 57.486 56.400 0.084 0.000 0.936 40 E CB -0.371 29.354 29.700 0.041 0.000 0.926 40 E HN 1.122 nan 8.360 nan 0.000 0.459 41 G N 2.289 111.120 108.800 0.052 0.000 2.362 41 G HA2 -0.131 3.833 3.960 0.006 0.000 0.517 41 G HA3 -0.131 3.833 3.960 0.006 0.000 0.517 41 G C -1.483 173.383 174.900 -0.058 0.000 1.256 41 G CA -0.748 44.339 45.100 -0.023 0.000 1.027 41 G HN 0.429 nan 8.290 nan 0.000 0.491 42 L N 2.000 123.132 121.223 -0.152 0.000 2.367 42 L HA 0.521 4.865 4.340 0.006 0.000 0.275 42 L C 0.314 176.966 176.870 -0.365 0.000 1.129 42 L CA -0.195 54.558 54.840 -0.145 0.000 0.839 42 L CB 0.507 42.514 42.059 -0.086 0.000 1.133 42 L HN 0.597 nan 8.230 nan 0.000 0.453 43 H N 2.172 121.259 119.070 0.028 0.000 2.744 43 H HA 0.300 4.859 4.556 0.006 0.000 0.339 43 H C 0.278 175.674 175.328 0.112 0.000 1.004 43 H CA -0.746 55.349 56.048 0.078 0.000 1.257 43 H CB 1.712 31.515 29.762 0.069 0.000 1.552 43 H HN 0.745 nan 8.280 nan 0.000 0.522 44 G N 2.193 111.147 108.800 0.257 0.000 2.265 44 G HA2 0.068 4.032 3.960 0.006 0.000 0.240 44 G HA3 0.068 4.032 3.960 0.006 0.000 0.240 44 G C -0.804 174.319 174.900 0.371 0.000 1.270 44 G CA 0.172 45.417 45.100 0.243 0.000 0.901 44 G HN 0.392 nan 8.290 nan 0.000 0.507 45 F N 3.078 122.942 119.950 -0.144 0.000 2.513 45 F HA 0.468 4.997 4.527 0.004 0.000 0.358 45 F C -0.398 175.173 175.800 -0.382 0.000 1.118 45 F CA -1.150 56.794 58.000 -0.094 0.000 1.037 45 F CB 1.207 40.166 39.000 -0.068 0.000 1.276 45 F HN 0.551 nan 8.300 nan 0.000 0.446 46 H N 2.554 121.602 119.070 -0.037 0.000 2.690 46 H HA 0.630 5.190 4.556 0.006 0.000 0.368 46 H C -0.954 174.354 175.328 -0.034 0.000 1.150 46 H CA -1.051 54.916 56.048 -0.135 0.000 1.174 46 H CB 2.007 31.575 29.762 -0.324 0.000 1.684 46 H HN 0.210 nan 8.280 nan 0.000 0.538 47 V N 3.424 123.364 119.914 0.044 0.000 2.461 47 V HA 0.129 4.253 4.120 0.006 0.000 0.275 47 V C 0.218 176.379 176.094 0.112 0.000 1.047 47 V CA -0.278 62.064 62.300 0.070 0.000 0.955 47 V CB 0.102 31.931 31.823 0.010 0.000 0.988 47 V HN 0.744 nan 8.190 nan 0.000 0.471 48 H N 2.665 121.757 119.070 0.038 0.000 2.573 48 H HA 0.255 4.815 4.556 0.007 0.000 0.351 48 H C 0.776 176.061 175.328 -0.072 0.000 1.163 48 H CA -0.509 55.576 56.048 0.062 0.000 1.205 48 H CB 2.531 32.354 29.762 0.101 0.000 1.605 48 H HN 0.775 nan 8.280 nan 0.000 0.525 49 E N 2.311 122.474 120.200 -0.061 0.000 2.070 49 E HA -0.142 4.212 4.350 0.006 0.000 0.197 49 E C -0.427 175.887 176.600 -0.477 0.000 1.004 49 E CA 1.269 57.445 56.400 -0.374 0.000 0.805 49 E CB 0.231 29.517 29.700 -0.690 0.000 0.744 49 E HN 0.239 nan 8.360 nan 0.000 0.451 50 F N -0.616 119.352 119.950 0.030 0.000 2.421 50 F HA 0.394 4.926 4.527 0.009 0.000 0.337 50 F C 1.038 176.825 175.800 -0.023 0.000 1.105 50 F CA -0.644 57.352 58.000 -0.006 0.000 1.049 50 F CB 1.731 40.740 39.000 0.014 0.000 1.139 50 F HN -0.112 nan 8.300 nan 0.000 0.479 51 G N 1.402 110.284 108.800 0.136 0.000 3.574 51 G HA2 0.052 4.015 3.960 0.006 0.000 0.262 51 G HA3 0.052 4.015 3.960 0.006 0.000 0.262 51 G C -0.644 174.291 174.900 0.059 0.000 1.231 51 G CA -0.109 45.022 45.100 0.052 0.000 1.608 51 G HN 0.505 nan 8.290 nan 0.000 0.628 52 D N 0.195 120.649 120.400 0.091 0.000 2.440 52 D HA 0.144 4.788 4.640 0.006 0.000 0.239 52 D C 0.171 176.488 176.300 0.029 0.000 1.084 52 D CA -0.662 53.365 54.000 0.045 0.000 0.843 52 D CB 1.206 42.023 40.800 0.028 0.000 1.097 52 D HN 0.082 nan 8.370 nan 0.000 0.531 53 N N 1.678 120.381 118.700 0.006 0.000 2.214 53 N HA -0.033 4.710 4.740 0.006 0.000 0.214 53 N C 1.433 176.937 175.510 -0.010 0.000 1.132 53 N CA 0.367 53.415 53.050 -0.004 0.000 0.856 53 N CB 0.427 38.909 38.487 -0.008 0.000 1.020 53 N HN 0.390 nan 8.380 nan 0.000 0.509 54 T N -3.159 111.387 114.554 -0.013 0.000 2.803 54 T HA -0.111 4.242 4.350 0.006 0.000 0.269 54 T C 1.282 175.972 174.700 -0.016 0.000 1.052 54 T CA 1.205 63.294 62.100 -0.017 0.000 1.136 54 T CB -0.216 68.637 68.868 -0.025 0.000 0.864 54 T HN 0.139 nan 8.240 nan 0.000 0.467 55 A N 0.650 123.461 122.820 -0.014 0.000 2.713 55 A HA 0.728 5.052 4.320 0.006 0.000 0.296 55 A C 1.193 178.769 177.584 -0.014 0.000 1.255 55 A CA 0.122 52.151 52.037 -0.013 0.000 0.955 55 A CB -0.770 18.223 19.000 -0.011 0.000 1.149 55 A HN 1.276 nan 8.150 nan 0.000 0.538 56 G N -1.216 107.574 108.800 -0.017 0.000 2.584 56 G HA2 -0.260 3.704 3.960 0.006 0.000 0.229 56 G HA3 -0.260 3.704 3.960 0.006 0.000 0.229 56 G C 0.901 175.784 174.900 -0.029 0.000 1.320 56 G CA -0.267 44.819 45.100 -0.023 0.000 0.891 56 G HN 0.682 nan 8.290 nan 0.000 0.573 57 c N 0.242 118.813 118.600 -0.048 0.000 2.419 57 c HA 0.047 4.621 4.570 0.006 0.000 0.281 57 c C 3.178 177.223 174.090 -0.075 0.000 1.336 57 c CA 2.034 58.314 56.329 -0.081 0.000 1.770 57 c CB -1.659 40.777 42.510 -0.123 0.000 1.929 57 c HN 0.871 nan 8.230 nan 0.000 0.509 58 T N 1.591 116.120 114.554 -0.041 0.000 2.720 58 T HA -0.160 4.194 4.350 0.006 0.000 0.268 58 T C 1.791 176.509 174.700 0.030 0.000 1.037 58 T CA 1.989 64.084 62.100 -0.009 0.000 1.144 58 T CB -0.415 68.451 68.868 -0.003 0.000 0.864 58 T HN 0.765 nan 8.240 nan 0.000 0.444 59 S N 1.463 117.178 115.700 0.025 0.000 2.603 59 S HA 0.259 4.733 4.470 0.006 0.000 0.229 59 S C 2.028 176.703 174.600 0.124 0.000 0.972 59 S CA 0.398 58.627 58.200 0.048 0.000 0.935 59 S CB -0.387 62.817 63.200 0.008 0.000 0.769 59 S HN 0.522 nan 8.310 nan 0.000 0.536 60 A N 1.310 124.205 122.820 0.124 0.000 2.167 60 A HA 0.513 4.837 4.320 0.006 0.000 0.214 60 A C 1.632 179.417 177.584 0.334 0.000 1.151 60 A CA 0.602 52.756 52.037 0.195 0.000 0.735 60 A CB -1.165 17.870 19.000 0.060 0.000 0.802 60 A HN 1.237 nan 8.150 nan 0.000 0.467 61 G N -0.633 108.368 108.800 0.336 0.000 2.539 61 G HA2 -0.186 3.778 3.960 0.006 0.000 0.256 61 G HA3 -0.186 3.778 3.960 0.006 0.000 0.256 61 G C -2.631 172.458 174.900 0.315 0.000 1.233 61 G CA -0.081 45.231 45.100 0.353 0.000 0.936 61 G HN 0.511 nan 8.290 nan 0.000 0.571 62 P HA 0.393 nan 4.420 nan 0.000 0.284 62 P C -0.227 177.027 177.300 -0.078 0.000 1.292 62 P CA -0.646 62.473 63.100 0.032 0.000 0.800 62 P CB 0.183 31.845 31.700 -0.063 0.000 1.188 63 H N -0.868 117.965 119.070 -0.394 0.000 3.001 63 H HA -0.016 4.544 4.556 0.006 0.000 0.334 63 H C 0.032 175.259 175.328 -0.168 0.000 1.034 63 H CA -0.599 55.180 56.048 -0.448 0.000 1.420 63 H CB -0.151 29.386 29.762 -0.375 0.000 1.405 63 H HN 0.285 nan 8.280 nan 0.000 0.593 64 F N 3.504 123.364 119.950 -0.150 0.000 2.571 64 F HA -0.013 4.519 4.527 0.009 0.000 0.384 64 F C 0.030 175.748 175.800 -0.137 0.000 1.058 64 F CA -0.349 57.555 58.000 -0.159 0.000 1.200 64 F CB -0.108 38.801 39.000 -0.150 0.000 1.077 64 F HN 0.503 nan 8.300 nan 0.000 0.558 65 N N 7.431 125.880 118.700 -0.417 0.000 2.732 65 N HA 0.303 5.047 4.740 0.006 0.000 0.235 65 N C -1.933 173.333 175.510 -0.406 0.000 1.466 65 N CA -0.961 51.821 53.050 -0.446 0.000 0.751 65 N CB 0.620 38.978 38.487 -0.215 0.000 1.317 65 N HN 0.302 nan 8.380 nan 0.000 0.525 66 P HA -0.014 nan 4.420 nan 0.000 0.225 66 P C 0.281 177.495 177.300 -0.145 0.000 1.156 66 P CA 0.481 63.397 63.100 -0.308 0.000 0.787 66 P CB 0.581 32.073 31.700 -0.347 0.000 0.802 80 H N -0.608 118.442 119.070 -0.033 0.000 0.000 80 H HA 0.702 5.262 4.556 0.006 0.000 0.000 80 H C -0.766 nan 175.328 nan 0.000 0.000 80 H CA -0.214 55.787 56.048 -0.080 0.000 0.000 80 H CB 1.020 nan 29.762 nan 0.000 0.000 80 H HN 0.824 nan 8.280 nan 0.000 0.000 81 V N -1.984 117.789 119.914 -0.235 0.000 0.000 81 V HA 0.164 4.288 4.120 0.006 0.000 0.000 81 V C 2.456 178.485 176.094 -0.109 0.000 0.000 81 V CA 0.825 62.959 62.300 -0.276 0.000 0.000 81 V CB -0.265 31.174 31.823 -0.640 0.000 0.000 81 V HN 1.614 nan 8.190 nan 0.000 0.000 82 G N 0.702 109.472 108.800 -0.051 0.000 2.679 82 G HA2 0.167 4.131 3.960 0.006 0.000 0.212 82 G HA3 0.167 4.131 3.960 0.006 0.000 0.212 82 G C 0.444 175.340 174.900 -0.008 0.000 1.137 82 G CA 0.972 46.099 45.100 0.045 0.000 0.787 82 G HN 0.749 nan 8.290 nan 0.000 0.534 83 D N 0.613 121.015 120.400 0.003 0.000 2.383 83 D HA 0.490 5.134 4.640 0.006 0.000 0.245 83 D C 1.041 177.276 176.300 -0.107 0.000 1.263 83 D CA -0.281 53.707 54.000 -0.020 0.000 0.936 83 D CB 0.070 40.899 40.800 0.047 0.000 1.053 83 D HN 0.224 nan 8.370 nan 0.000 0.507 84 L N 1.748 122.852 121.223 -0.198 0.000 2.685 84 L HA 0.478 4.822 4.340 0.006 0.000 0.233 84 L C 1.839 178.714 176.870 0.009 0.000 1.173 84 L CA 0.336 55.158 54.840 -0.029 0.000 0.961 84 L CB -0.503 41.587 42.059 0.052 0.000 1.217 84 L HN 0.892 nan 8.230 nan 0.000 0.478 85 G N 0.719 109.459 108.800 -0.099 0.000 2.498 85 G HA2 -0.244 3.720 3.960 0.006 0.000 0.245 85 G HA3 -0.244 3.720 3.960 0.006 0.000 0.245 85 G C -0.339 174.548 174.900 -0.021 0.000 1.204 85 G CA -0.452 44.622 45.100 -0.043 0.000 0.933 85 G HN 0.277 nan 8.290 nan 0.000 0.574 86 N N -0.305 118.404 118.700 0.015 0.000 2.381 86 N HA 0.671 5.415 4.740 0.006 0.000 0.294 86 N C 0.026 175.503 175.510 -0.056 0.000 1.216 86 N CA 0.230 53.292 53.050 0.020 0.000 0.803 86 N CB 2.217 40.710 38.487 0.010 0.000 1.372 86 N HN 1.337 nan 8.380 nan 0.000 0.500 87 V N -2.045 117.809 119.914 -0.100 0.000 3.019 87 V HA 0.755 4.879 4.120 0.006 0.000 0.317 87 V C -0.187 175.881 176.094 -0.043 0.000 1.094 87 V CA -0.401 61.775 62.300 -0.207 0.000 1.000 87 V CB 1.710 33.237 31.823 -0.493 0.000 1.060 87 V HN 0.576 nan 8.190 nan 0.000 0.443 88 T N 2.734 117.260 114.554 -0.046 0.000 2.864 88 T HA 0.760 5.114 4.350 0.006 0.000 0.299 88 T C -0.074 174.637 174.700 0.019 0.000 1.011 88 T CA 0.137 62.243 62.100 0.010 0.000 0.975 88 T CB 1.057 69.918 68.868 -0.013 0.000 0.962 88 T HN 1.337 nan 8.240 nan 0.000 0.448 89 A N 3.469 126.337 122.820 0.081 0.000 2.327 89 A HA 0.643 4.966 4.320 0.006 0.000 0.283 89 A C 0.352 177.956 177.584 0.033 0.000 1.127 89 A CA -0.804 51.260 52.037 0.046 0.000 0.810 89 A CB 0.258 19.297 19.000 0.064 0.000 1.066 89 A HN 0.848 nan 8.150 nan 0.000 0.492 90 D N 1.786 122.194 120.400 0.012 0.000 2.447 90 D HA 0.426 5.069 4.640 0.006 0.000 0.265 90 D C 1.291 177.599 176.300 0.014 0.000 1.250 90 D CA 0.139 54.144 54.000 0.009 0.000 1.046 90 D CB 0.277 41.078 40.800 0.001 0.000 1.095 90 D HN 0.466 nan 8.370 nan 0.000 0.555 91 K N -0.384 120.022 120.400 0.010 0.000 2.286 91 K HA -0.133 4.191 4.320 0.006 0.000 0.203 91 K C 1.163 177.769 176.600 0.009 0.000 1.045 91 K CA 1.916 58.209 56.287 0.011 0.000 0.935 91 K CB -0.940 31.564 32.500 0.007 0.000 0.737 91 K HN 0.586 nan 8.250 nan 0.000 0.460 92 D N -0.986 119.417 120.400 0.005 0.000 2.342 92 D HA 0.189 4.832 4.640 0.006 0.000 0.221 92 D C 0.911 177.211 176.300 -0.001 0.000 1.101 92 D CA 0.683 54.684 54.000 0.002 0.000 0.837 92 D CB 0.224 41.023 40.800 -0.001 0.000 0.938 92 D HN 0.564 nan 8.370 nan 0.000 0.508 93 G N 0.847 109.649 108.800 0.004 0.000 2.160 93 G HA2 -0.273 3.691 3.960 0.006 0.000 0.251 93 G HA3 -0.273 3.691 3.960 0.006 0.000 0.251 93 G C 0.275 175.161 174.900 -0.023 0.000 1.008 93 G CA 0.167 45.264 45.100 -0.004 0.000 0.724 93 G HN 0.278 nan 8.290 nan 0.000 0.514 94 V N 0.104 120.008 119.914 -0.017 0.000 2.384 94 V HA 0.798 4.922 4.120 0.006 0.000 0.287 94 V C 0.472 176.547 176.094 -0.031 0.000 1.020 94 V CA -0.320 61.963 62.300 -0.027 0.000 0.850 94 V CB 1.628 33.439 31.823 -0.019 0.000 0.987 94 V HN 1.197 nan 8.190 nan 0.000 0.436 95 A N 3.397 126.186 122.820 -0.052 0.000 2.285 95 A HA 0.537 4.860 4.320 0.006 0.000 0.310 95 A C -0.365 177.174 177.584 -0.075 0.000 1.266 95 A CA -0.532 51.465 52.037 -0.067 0.000 0.832 95 A CB 0.294 19.235 19.000 -0.099 0.000 1.163 95 A HN 0.781 nan 8.150 nan 0.000 0.499 96 D N 2.657 123.026 120.400 -0.052 0.000 2.347 96 D HA 0.325 4.969 4.640 0.006 0.000 0.235 96 D C -0.390 175.883 176.300 -0.045 0.000 1.149 96 D CA 0.283 54.262 54.000 -0.035 0.000 0.850 96 D CB 1.634 42.429 40.800 -0.008 0.000 1.061 96 D HN 0.247 nan 8.370 nan 0.000 0.487 97 V N 2.304 122.185 119.914 -0.055 0.000 2.465 97 V HA 0.301 4.425 4.120 0.006 0.000 0.279 97 V C 0.446 176.565 176.094 0.042 0.000 1.045 97 V CA -0.221 62.035 62.300 -0.073 0.000 0.938 97 V CB 1.509 33.229 31.823 -0.173 0.000 0.986 97 V HN 0.420 nan 8.190 nan 0.000 0.467 98 S N 5.671 121.390 115.700 0.033 0.000 2.677 98 S HA 0.798 5.272 4.470 0.006 0.000 0.283 98 S C -1.158 173.475 174.600 0.056 0.000 1.159 98 S CA -0.416 57.830 58.200 0.076 0.000 1.001 98 S CB 0.577 63.797 63.200 0.034 0.000 1.032 98 S HN 0.571 nan 8.310 nan 0.000 0.487 99 I N 2.975 123.602 120.570 0.096 0.000 2.752 99 I HA 0.442 4.616 4.170 0.006 0.000 0.295 99 I C -0.742 175.442 176.117 0.111 0.000 1.219 99 I CA -0.536 60.821 61.300 0.095 0.000 1.030 99 I CB 2.453 40.531 38.000 0.131 0.000 1.259 99 I HN 0.513 nan 8.210 nan 0.000 0.423 100 E N 3.529 123.782 120.200 0.088 0.000 2.165 100 E HA 0.390 4.744 4.350 0.006 0.000 0.266 100 E C -1.728 174.928 176.600 0.093 0.000 0.889 100 E CA -0.570 55.883 56.400 0.090 0.000 0.756 100 E CB 2.611 32.345 29.700 0.056 0.000 1.131 100 E HN 0.465 nan 8.360 nan 0.000 0.411 101 D N 0.388 120.857 120.400 0.115 0.000 2.619 101 D HA 0.283 4.927 4.640 0.006 0.000 0.241 101 D C -0.380 175.980 176.300 0.100 0.000 1.087 101 D CA -0.398 53.666 54.000 0.105 0.000 0.851 101 D CB 1.524 42.400 40.800 0.125 0.000 1.474 101 D HN 0.147 nan 8.370 nan 0.000 0.478 102 S N 1.238 116.987 115.700 0.082 0.000 2.650 102 S HA 0.133 4.607 4.470 0.006 0.000 0.240 102 S C 0.937 175.592 174.600 0.092 0.000 1.007 102 S CA -0.334 57.913 58.200 0.078 0.000 0.984 102 S CB 0.837 64.072 63.200 0.057 0.000 0.910 102 S HN 0.357 nan 8.310 nan 0.000 0.509 103 V N 1.869 121.843 119.914 0.100 0.000 3.048 103 V HA 0.302 4.426 4.120 0.006 0.000 0.241 103 V C 0.816 177.014 176.094 0.173 0.000 1.129 103 V CA 0.152 62.528 62.300 0.128 0.000 1.128 103 V CB 0.013 31.867 31.823 0.051 0.000 0.849 103 V HN 0.571 nan 8.190 nan 0.000 0.475 104 I N -1.384 119.262 120.570 0.127 0.000 2.823 104 I HA 0.558 4.731 4.170 0.006 0.000 0.290 104 I C 0.111 176.319 176.117 0.152 0.000 1.091 104 I CA 0.508 61.893 61.300 0.142 0.000 1.365 104 I CB 1.055 39.122 38.000 0.112 0.000 1.427 104 I HN 0.060 nan 8.210 nan 0.000 0.583 105 S N 2.625 118.408 115.700 0.138 0.000 2.607 105 S HA 0.565 5.039 4.470 0.006 0.000 0.273 105 S C -0.084 174.532 174.600 0.027 0.000 1.148 105 S CA -0.867 57.390 58.200 0.094 0.000 0.833 105 S CB 1.644 64.910 63.200 0.109 0.000 1.130 105 S HN 0.706 nan 8.310 nan 0.000 0.470 106 L N 2.215 123.448 121.223 0.016 0.000 2.700 106 L HA 0.364 4.708 4.340 0.006 0.000 0.234 106 L C 0.272 177.138 176.870 -0.007 0.000 1.156 106 L CA -0.045 54.782 54.840 -0.022 0.000 0.946 106 L CB 0.086 42.144 42.059 -0.001 0.000 1.216 106 L HN 0.666 nan 8.230 nan 0.000 0.493 107 S N -2.005 113.704 115.700 0.015 0.000 2.625 107 S HA 0.802 5.276 4.470 0.006 0.000 0.271 107 S C 0.047 174.665 174.600 0.029 0.000 1.161 107 S CA -0.156 58.053 58.200 0.014 0.000 0.820 107 S CB 2.056 65.263 63.200 0.012 0.000 1.137 107 S HN 0.298 nan 8.310 nan 0.000 0.470 108 G N 1.720 110.535 108.800 0.024 0.000 2.601 108 G HA2 -0.297 3.666 3.960 0.006 0.000 0.252 108 G HA3 -0.297 3.666 3.960 0.006 0.000 0.252 108 G C 0.332 175.273 174.900 0.067 0.000 1.294 108 G CA 1.021 46.137 45.100 0.026 0.000 0.912 108 G HN 1.186 nan 8.290 nan 0.000 0.574 109 D N -0.669 119.759 120.400 0.047 0.000 2.157 109 D HA -0.136 4.508 4.640 0.006 0.000 0.191 109 D C 1.862 178.347 176.300 0.309 0.000 1.004 109 D CA 2.329 56.393 54.000 0.107 0.000 0.854 109 D CB -0.296 40.489 40.800 -0.025 0.000 0.936 109 D HN 0.646 nan 8.370 nan 0.000 0.446 110 H N -1.182 117.958 119.070 0.116 0.000 2.519 110 H HA 0.212 4.768 4.556 0.001 0.000 0.289 110 H C 0.228 175.728 175.328 0.286 0.000 1.040 110 H CA -1.000 55.171 56.048 0.204 0.000 1.165 110 H CB 0.015 29.826 29.762 0.082 0.000 1.462 110 H HN 0.104 nan 8.280 nan 0.000 0.555 111 C N 2.211 121.668 119.300 0.262 0.000 2.596 111 C HA -0.022 4.441 4.460 0.006 0.000 0.414 111 C C 2.031 176.950 174.990 -0.119 0.000 1.396 111 C CA 0.069 59.123 59.018 0.061 0.000 1.698 111 C CB -1.200 26.544 27.740 0.007 0.000 2.572 111 C HN 0.728 nan 8.230 nan 0.000 0.604 112 I N 3.805 124.255 120.570 -0.200 0.000 4.139 112 I HA 0.398 4.572 4.170 0.006 0.000 0.335 112 I C 0.323 176.221 176.117 -0.365 0.000 1.327 112 I CA -0.142 60.928 61.300 -0.384 0.000 1.112 112 I CB -0.205 37.592 38.000 -0.338 0.000 1.058 112 I HN 0.450 nan 8.210 nan 0.000 0.396 113 I N 3.852 124.261 120.570 -0.268 0.000 2.587 113 I HA 0.241 4.415 4.170 0.006 0.000 0.284 113 I C 1.411 177.423 176.117 -0.174 0.000 1.134 113 I CA 1.415 62.591 61.300 -0.207 0.000 1.410 113 I CB 0.459 38.377 38.000 -0.137 0.000 1.392 113 I HN 0.543 nan 8.210 nan 0.000 0.545 114 G N 4.777 113.488 108.800 -0.149 0.000 2.176 114 G HA2 -0.200 3.764 3.960 0.006 0.000 0.232 114 G HA3 -0.200 3.764 3.960 0.006 0.000 0.232 114 G C 0.399 175.228 174.900 -0.119 0.000 0.986 114 G CA -0.509 44.529 45.100 -0.104 0.000 0.643 114 G HN 0.546 nan 8.290 nan 0.000 0.522 115 R N -0.322 120.061 120.500 -0.195 0.000 2.705 115 R HA 0.680 5.024 4.340 0.006 0.000 0.246 115 R C -0.468 175.762 176.300 -0.117 0.000 1.142 115 R CA -0.297 55.682 56.100 -0.201 0.000 1.114 115 R CB 0.641 30.696 30.300 -0.408 0.000 1.256 115 R HN 0.106 nan 8.270 nan 0.000 0.536 116 T N 1.807 116.325 114.554 -0.060 0.000 2.771 116 T HA 0.270 4.624 4.350 0.006 0.000 0.281 116 T C -0.782 173.924 174.700 0.009 0.000 0.982 116 T CA -0.559 61.533 62.100 -0.013 0.000 0.978 116 T CB 0.881 69.759 68.868 0.017 0.000 0.930 116 T HN 0.143 nan 8.240 nan 0.000 0.447 117 L N 5.812 127.033 121.223 -0.004 0.000 2.292 117 L HA 0.658 5.002 4.340 0.006 0.000 0.284 117 L C -0.896 175.970 176.870 -0.008 0.000 1.065 117 L CA -0.068 54.762 54.840 -0.017 0.000 0.806 117 L CB 0.722 42.787 42.059 0.010 0.000 1.175 117 L HN 0.414 nan 8.230 nan 0.000 0.431 118 V N 5.412 125.337 119.914 0.019 0.000 2.656 118 V HA 0.501 4.625 4.120 0.006 0.000 0.307 118 V C -0.711 175.515 176.094 0.220 0.000 1.051 118 V CA -0.838 61.483 62.300 0.035 0.000 0.893 118 V CB 1.923 33.666 31.823 -0.132 0.000 0.999 118 V HN 0.524 nan 8.190 nan 0.000 0.426 119 V N 4.546 124.582 119.914 0.204 0.000 2.357 119 V HA 0.522 4.645 4.120 0.006 0.000 0.284 119 V C -0.253 175.974 176.094 0.222 0.000 1.018 119 V CA -0.174 62.330 62.300 0.340 0.000 0.841 119 V CB 0.997 32.977 31.823 0.261 0.000 0.991 119 V HN 0.923 nan 8.190 nan 0.000 0.437 120 H N 3.756 122.983 119.070 0.262 0.000 2.488 120 H HA 0.263 4.823 4.556 0.007 0.000 0.347 120 H C 0.695 176.193 175.328 0.284 0.000 1.174 120 H CA 0.012 56.203 56.048 0.238 0.000 1.307 120 H CB 2.050 31.973 29.762 0.267 0.000 1.517 120 H HN 0.790 nan 8.280 nan 0.000 0.554 121 E N 1.826 122.219 120.200 0.321 0.000 2.023 121 E HA -0.125 4.229 4.350 0.006 0.000 0.196 121 E C -0.137 176.605 176.600 0.237 0.000 1.003 121 E CA 1.233 57.800 56.400 0.279 0.000 0.809 121 E CB 0.284 30.083 29.700 0.165 0.000 0.755 121 E HN 0.448 nan 8.360 nan 0.000 0.449 122 K N 0.005 120.510 120.400 0.176 0.000 2.109 122 K HA 0.437 4.761 4.320 0.006 0.000 0.243 122 K C -0.300 176.328 176.600 0.048 0.000 1.006 122 K CA -0.358 55.967 56.287 0.063 0.000 0.917 122 K CB 1.330 33.870 32.500 0.067 0.000 1.081 122 K HN 0.097 nan 8.250 nan 0.000 0.468 123 A N 1.419 124.223 122.820 -0.026 0.000 2.466 123 A HA -0.020 4.304 4.320 0.006 0.000 0.238 123 A C 0.197 177.810 177.584 0.048 0.000 1.074 123 A CA -0.111 51.920 52.037 -0.010 0.000 0.774 123 A CB 0.017 18.996 19.000 -0.035 0.000 1.015 123 A HN 0.770 nan 8.150 nan 0.000 0.498 143 R N 1.032 121.464 120.500 -0.114 0.000 2.215 143 R HA 0.500 4.843 4.340 0.006 0.000 0.337 143 R C 0.635 176.861 176.300 -0.124 0.000 1.010 143 R CA -0.453 55.498 56.100 -0.248 0.000 0.871 143 R CB 0.579 30.695 30.300 -0.307 0.000 1.134 143 R HN 0.586 nan 8.270 nan 0.000 0.477 144 L N 1.502 122.675 121.223 -0.084 0.000 2.072 144 L HA 0.125 4.469 4.340 0.006 0.000 0.205 144 L C 0.844 177.685 176.870 -0.047 0.000 1.079 144 L CA 0.876 55.691 54.840 -0.041 0.000 0.752 144 L CB 0.014 42.061 42.059 -0.020 0.000 0.906 144 L HN 0.620 nan 8.230 nan 0.000 0.436 145 A N -1.584 121.206 122.820 -0.051 0.000 2.612 145 A HA 0.615 4.939 4.320 0.006 0.000 0.293 145 A C -1.183 176.379 177.584 -0.037 0.000 1.075 145 A CA -0.495 51.520 52.037 -0.037 0.000 0.680 145 A CB 1.141 20.130 19.000 -0.019 0.000 1.279 145 A HN 0.241 nan 8.150 nan 0.000 0.411 146 c N -1.096 117.484 118.600 -0.033 0.000 3.320 146 c HA 1.071 5.645 4.570 0.006 0.000 0.335 146 c C 0.119 174.201 174.090 -0.013 0.000 1.430 146 c CA -0.119 56.193 56.329 -0.029 0.000 1.271 146 c CB 1.193 43.662 42.510 -0.070 0.000 1.609 146 c HN 2.551 nan 8.230 nan 0.000 0.457 147 G N -0.339 108.457 108.800 -0.006 0.000 2.632 147 G HA2 0.608 4.572 3.960 0.006 0.000 0.292 147 G HA3 0.608 4.572 3.960 0.006 0.000 0.292 147 G C -1.642 173.257 174.900 -0.002 0.000 1.465 147 G CA -0.401 44.698 45.100 -0.001 0.000 0.824 147 G HN 1.317 nan 8.290 nan 0.000 0.509 148 V N 0.980 120.891 119.914 -0.006 0.000 2.649 148 V HA 0.344 4.467 4.120 0.006 0.000 0.292 148 V C 0.524 176.606 176.094 -0.019 0.000 1.055 148 V CA -0.366 61.923 62.300 -0.018 0.000 1.023 148 V CB 1.392 33.204 31.823 -0.018 0.000 0.992 148 V HN 0.550 nan 8.190 nan 0.000 0.480 149 I N 3.978 124.516 120.570 -0.053 0.000 2.322 149 I HA 0.447 4.620 4.170 0.006 0.000 0.292 149 I C 0.937 177.010 176.117 -0.073 0.000 1.060 149 I CA 0.517 61.775 61.300 -0.069 0.000 1.309 149 I CB 0.650 38.523 38.000 -0.211 0.000 1.415 149 I HN 0.758 nan 8.210 nan 0.000 0.492 150 G N 6.470 115.252 108.800 -0.030 0.000 2.454 150 G HA2 0.671 4.635 3.960 0.006 0.000 0.329 150 G HA3 0.671 4.635 3.960 0.006 0.000 0.329 150 G C -0.386 174.504 174.900 -0.018 0.000 1.177 150 G CA -0.814 44.270 45.100 -0.027 0.000 0.951 150 G HN 0.466 nan 8.290 nan 0.000 0.485 151 I N 1.167 121.726 120.570 -0.018 0.000 2.618 151 I HA 0.310 4.483 4.170 0.006 0.000 0.284 151 I C 0.928 177.050 176.117 0.008 0.000 1.146 151 I CA 0.217 61.514 61.300 -0.006 0.000 1.425 151 I CB 0.988 38.983 38.000 -0.007 0.000 1.383 151 I HN 0.482 nan 8.210 nan 0.000 0.562 152 A N 6.252 129.084 122.820 0.021 0.000 2.330 152 A HA 0.510 4.834 4.320 0.006 0.000 0.329 152 A C -0.343 177.260 177.584 0.032 0.000 1.135 152 A CA -0.583 51.469 52.037 0.026 0.000 0.817 152 A CB 1.388 20.407 19.000 0.031 0.000 1.269 152 A HN 0.731 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481