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 3gal_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVPHKSSLPE GIRPGTVLRI RGLVPPNASR FHVNLLCGEE QGSDAALHFN DATA SEQUENCE PRLDTSEVVF NSKEQGSWGR EERGPGVPFQ RGQPFEVLII ASDDGFKAVV DATA SEQUENCE GDAQYHHFRH RLPLARVRLV EVGGDVQLDS VRIF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.500 175.510 -0.017 0.000 1.280 2 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 2 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 3 V N 0.826 120.743 119.914 0.005 0.000 3.155 3 V HA 0.378 4.517 4.120 0.031 0.000 0.272 3 V C -2.666 173.461 176.094 0.056 0.000 1.639 3 V CA -1.039 61.277 62.300 0.027 0.000 1.006 3 V CB 2.066 33.913 31.823 0.039 0.000 1.244 3 V HN 0.562 nan 8.190 nan 0.000 0.458 4 P HA 0.066 nan 4.420 nan 0.000 0.248 4 P C -0.633 176.713 177.300 0.076 0.000 1.254 4 P CA 0.554 63.687 63.100 0.054 0.000 1.252 4 P CB -0.841 30.886 31.700 0.045 0.000 1.465 5 H N 3.835 122.902 119.070 -0.005 0.000 2.690 5 H HA 0.261 4.835 4.556 0.029 0.000 0.314 5 H C 0.037 175.370 175.328 0.009 0.000 1.069 5 H CA 0.047 56.093 56.048 -0.003 0.000 1.436 5 H CB 0.652 30.407 29.762 -0.013 0.000 1.462 5 H HN 0.099 nan 8.280 nan 0.000 0.511 6 K N 3.843 123.909 120.400 -0.556 0.000 2.316 6 K HA 0.396 4.734 4.320 0.031 0.000 0.251 6 K C -1.066 175.267 176.600 -0.445 0.000 0.934 6 K CA -1.014 55.061 56.287 -0.353 0.000 0.802 6 K CB 2.222 34.624 32.500 -0.163 0.000 1.171 6 K HN 0.476 nan 8.250 nan 0.000 0.426 7 S N 1.251 116.832 115.700 -0.198 0.000 2.774 7 S HA 0.245 4.734 4.470 0.031 0.000 0.297 7 S C -0.568 174.004 174.600 -0.047 0.000 1.143 7 S CA -0.698 57.441 58.200 -0.102 0.000 1.090 7 S CB 1.100 64.298 63.200 -0.004 0.000 1.019 7 S HN 0.534 nan 8.310 nan 0.000 0.482 8 S N 3.232 118.906 115.700 -0.043 0.000 2.565 8 S HA 0.489 4.978 4.470 0.031 0.000 0.276 8 S C -0.045 174.552 174.600 -0.005 0.000 1.326 8 S CA -0.716 57.472 58.200 -0.020 0.000 1.045 8 S CB 0.426 63.614 63.200 -0.019 0.000 0.918 8 S HN 0.632 nan 8.310 nan 0.000 0.505 9 L N 2.995 124.222 121.223 0.006 0.000 2.637 9 L HA 0.284 4.643 4.340 0.031 0.000 0.241 9 L C -1.693 175.186 176.870 0.016 0.000 1.398 9 L CA -1.609 53.240 54.840 0.016 0.000 0.895 9 L CB 1.187 43.262 42.059 0.027 0.000 1.183 9 L HN 0.483 nan 8.230 nan 0.000 0.497 10 P HA -0.168 nan 4.420 nan 0.000 0.221 10 P C 0.626 177.933 177.300 0.013 0.000 1.145 10 P CA 1.286 64.392 63.100 0.009 0.000 0.795 10 P CB 0.479 32.182 31.700 0.005 0.000 0.775 11 E N -0.552 119.657 120.200 0.016 0.000 2.501 11 E HA 0.281 4.650 4.350 0.031 0.000 0.201 11 E C 1.249 177.862 176.600 0.022 0.000 1.016 11 E CA 0.189 56.600 56.400 0.017 0.000 0.920 11 E CB 0.181 29.892 29.700 0.018 0.000 1.023 11 E HN 0.214 nan 8.360 nan 0.000 0.474 12 G N 1.967 110.783 108.800 0.026 0.000 2.782 12 G HA2 -0.240 3.738 3.960 0.031 0.000 0.228 12 G HA3 -0.240 3.738 3.960 0.031 0.000 0.228 12 G C -0.131 174.796 174.900 0.044 0.000 1.372 12 G CA -0.182 44.939 45.100 0.035 0.000 0.862 12 G HN 0.259 nan 8.290 nan 0.000 0.547 13 I N -3.266 117.338 120.570 0.056 0.000 2.934 13 I HA 0.960 5.149 4.170 0.031 0.000 0.306 13 I C -0.178 175.975 176.117 0.060 0.000 1.110 13 I CA -1.561 59.780 61.300 0.068 0.000 1.019 13 I CB 2.328 40.388 38.000 0.099 0.000 1.227 13 I HN 0.705 nan 8.210 nan 0.000 0.434 14 R N 2.158 122.695 120.500 0.062 0.000 2.919 14 R HA 0.641 4.999 4.340 0.031 0.000 0.260 14 R C -2.760 173.579 176.300 0.065 0.000 1.067 14 R CA -1.718 54.410 56.100 0.048 0.000 1.003 14 R CB 1.011 31.334 30.300 0.040 0.000 1.192 14 R HN 0.391 nan 8.270 nan 0.000 0.488 15 P HA 0.043 nan 4.420 nan 0.000 0.265 15 P C 0.279 177.624 177.300 0.074 0.000 1.187 15 P CA 0.977 64.118 63.100 0.068 0.000 0.766 15 P CB 0.533 32.266 31.700 0.054 0.000 0.820 16 G N 0.842 109.695 108.800 0.089 0.000 2.179 16 G HA2 -0.171 3.807 3.960 0.031 0.000 0.220 16 G HA3 -0.171 3.807 3.960 0.031 0.000 0.220 16 G C 0.154 175.122 174.900 0.113 0.000 0.990 16 G CA -0.171 44.982 45.100 0.089 0.000 0.646 16 G HN 0.608 nan 8.290 nan 0.000 0.517 17 T N 1.028 115.659 114.554 0.129 0.000 2.817 17 T HA 0.565 4.934 4.350 0.031 0.000 0.293 17 T C 0.023 174.824 174.700 0.168 0.000 0.964 17 T CA -0.135 62.051 62.100 0.145 0.000 1.085 17 T CB 2.454 71.404 68.868 0.137 0.000 0.921 17 T HN 0.500 nan 8.240 nan 0.000 0.502 18 V N 4.682 124.703 119.914 0.179 0.000 2.444 18 V HA 0.404 4.543 4.120 0.031 0.000 0.294 18 V C -0.207 175.956 176.094 0.115 0.000 1.022 18 V CA -0.877 61.534 62.300 0.185 0.000 0.850 18 V CB 1.794 33.766 31.823 0.249 0.000 0.992 18 V HN 0.735 nan 8.190 nan 0.000 0.426 19 L N 5.741 127.014 121.223 0.084 0.000 2.264 19 L HA 0.605 4.963 4.340 0.031 0.000 0.289 19 L C 0.127 177.012 176.870 0.025 0.000 1.044 19 L CA -0.431 54.416 54.840 0.012 0.000 0.807 19 L CB 0.954 43.025 42.059 0.021 0.000 1.192 19 L HN 0.681 nan 8.230 nan 0.000 0.425 20 R N 5.831 126.313 120.500 -0.030 0.000 2.360 20 R HA 0.569 4.927 4.340 0.031 0.000 0.318 20 R C -1.323 174.981 176.300 0.007 0.000 0.950 20 R CA -0.476 55.645 56.100 0.035 0.000 0.837 20 R CB 0.999 31.361 30.300 0.104 0.000 1.165 20 R HN 0.603 nan 8.270 nan 0.000 0.458 21 I N 4.416 125.022 120.570 0.061 0.000 2.378 21 I HA 0.438 4.627 4.170 0.031 0.000 0.291 21 I C -0.041 176.088 176.117 0.019 0.000 0.992 21 I CA -0.789 60.547 61.300 0.060 0.000 1.154 21 I CB 1.899 40.000 38.000 0.168 0.000 1.315 21 I HN 0.469 nan 8.210 nan 0.000 0.448 22 R N 3.792 124.210 120.500 -0.137 0.000 2.562 22 R HA 0.843 5.201 4.340 0.031 0.000 0.298 22 R C -0.179 175.795 176.300 -0.542 0.000 0.961 22 R CA -0.537 55.374 56.100 -0.316 0.000 0.881 22 R CB 2.287 32.474 30.300 -0.189 0.000 1.159 22 R HN 0.876 nan 8.270 nan 0.000 0.450 23 G N 1.516 109.701 108.800 -1.025 0.000 2.428 23 G HA2 0.418 4.397 3.960 0.031 0.000 0.305 23 G HA3 0.418 4.397 3.960 0.031 0.000 0.305 23 G C -2.197 172.205 174.900 -0.829 0.000 1.260 23 G CA -0.661 43.905 45.100 -0.890 0.000 0.853 23 G HN 0.448 nan 8.290 nan 0.000 0.480 24 L N -0.017 121.012 121.223 -0.323 0.000 2.445 24 L HA 0.754 5.113 4.340 0.031 0.000 0.262 24 L C -0.891 176.019 176.870 0.068 0.000 0.974 24 L CA -0.939 53.878 54.840 -0.039 0.000 0.822 24 L CB 2.288 44.303 42.059 -0.074 0.000 1.339 24 L HN 0.435 nan 8.230 nan 0.000 0.409 25 V N 5.436 125.427 119.914 0.128 0.000 2.432 25 V HA 0.354 4.493 4.120 0.031 0.000 0.271 25 V C -2.000 174.091 176.094 -0.005 0.000 1.046 25 V CA -1.460 60.839 62.300 -0.001 0.000 0.945 25 V CB 0.804 32.660 31.823 0.055 0.000 0.992 25 V HN 0.649 nan 8.190 nan 0.000 0.471 26 P HA 0.187 nan 4.420 nan 0.000 0.272 26 P C -2.081 175.213 177.300 -0.009 0.000 1.223 26 P CA -1.496 61.588 63.100 -0.026 0.000 0.784 26 P CB 0.063 31.740 31.700 -0.039 0.000 0.923 27 P HA -0.183 nan 4.420 nan 0.000 0.217 27 P C 0.099 177.400 177.300 0.001 0.000 1.151 27 P CA 1.793 64.894 63.100 0.002 0.000 0.849 27 P CB -0.307 31.393 31.700 -0.001 0.000 0.787 28 N N -1.526 117.172 118.700 -0.004 0.000 2.275 28 N HA 0.321 5.079 4.740 0.031 0.000 0.236 28 N C -0.155 175.352 175.510 -0.005 0.000 1.154 28 N CA -0.380 52.668 53.050 -0.003 0.000 0.866 28 N CB 0.296 38.780 38.487 -0.005 0.000 1.093 28 N HN 0.027 nan 8.380 nan 0.000 0.515 29 A N 0.694 123.511 122.820 -0.005 0.000 2.498 29 A HA 0.209 4.547 4.320 0.031 0.000 0.239 29 A C 1.357 178.940 177.584 -0.002 0.000 1.068 29 A CA 0.107 52.142 52.037 -0.004 0.000 0.766 29 A CB 0.325 19.322 19.000 -0.004 0.000 1.003 29 A HN 0.335 nan 8.150 nan 0.000 0.497 30 S N 2.223 117.921 115.700 -0.005 0.000 2.591 30 S HA 0.272 4.760 4.470 0.031 0.000 0.235 30 S C 0.623 175.199 174.600 -0.039 0.000 1.074 30 S CA 0.541 58.729 58.200 -0.020 0.000 0.925 30 S CB 0.028 63.216 63.200 -0.020 0.000 0.818 30 S HN 1.102 nan 8.310 nan 0.000 0.535 31 R N -0.360 120.126 120.500 -0.023 0.000 2.709 31 R HA 0.601 4.960 4.340 0.031 0.000 0.270 31 R C -1.561 174.750 176.300 0.018 0.000 1.038 31 R CA -0.987 55.068 56.100 -0.075 0.000 0.872 31 R CB 0.505 30.715 30.300 -0.149 0.000 1.259 31 R HN 0.409 nan 8.270 nan 0.000 0.473 32 F N -1.115 118.662 119.950 -0.287 0.000 2.664 32 F HA 0.721 5.265 4.527 0.029 0.000 0.317 32 F C -1.051 174.543 175.800 -0.342 0.000 1.108 32 F CA -0.980 56.837 58.000 -0.306 0.000 0.957 32 F CB 1.863 40.659 39.000 -0.340 0.000 1.365 32 F HN 0.780 nan 8.300 nan 0.000 0.475 33 H N -1.113 117.877 119.070 -0.132 0.000 3.008 33 H HA 0.793 5.367 4.556 0.030 0.000 0.354 33 H C -2.256 173.051 175.328 -0.035 0.000 1.252 33 H CA -1.227 54.633 56.048 -0.313 0.000 1.117 33 H CB 1.487 31.090 29.762 -0.265 0.000 1.857 33 H HN 0.716 nan 8.280 nan 0.000 0.547 34 V N 2.401 122.369 119.914 0.090 0.000 2.531 34 V HA 0.273 4.411 4.120 0.031 0.000 0.301 34 V C -0.636 175.564 176.094 0.176 0.000 1.034 34 V CA -0.824 61.575 62.300 0.166 0.000 0.865 34 V CB 1.458 33.389 31.823 0.181 0.000 0.995 34 V HN 0.695 nan 8.190 nan 0.000 0.424 35 N N 4.265 123.096 118.700 0.217 0.000 2.314 35 N HA 0.623 5.382 4.740 0.031 0.000 0.304 35 N C -1.120 174.437 175.510 0.078 0.000 1.073 35 N CA -0.469 52.689 53.050 0.180 0.000 0.822 35 N CB 2.795 41.424 38.487 0.237 0.000 1.280 35 N HN 0.520 nan 8.380 nan 0.000 0.489 36 L N 2.893 124.127 121.223 0.019 0.000 2.295 36 L HA 0.474 4.832 4.340 0.031 0.000 0.281 36 L C -0.397 176.495 176.870 0.037 0.000 1.018 36 L CA -0.503 54.333 54.840 -0.007 0.000 0.841 36 L CB 0.690 42.681 42.059 -0.114 0.000 1.218 36 L HN 0.257 nan 8.230 nan 0.000 0.424 37 L N 1.986 123.234 121.223 0.041 0.000 2.344 37 L HA 0.366 4.725 4.340 0.031 0.000 0.272 37 L C 0.494 177.383 176.870 0.031 0.000 1.035 37 L CA -0.607 54.252 54.840 0.032 0.000 0.807 37 L CB 2.134 44.205 42.059 0.021 0.000 1.237 37 L HN 0.631 nan 8.230 nan 0.000 0.442 38 C N 1.476 120.788 119.300 0.020 0.000 2.559 38 C HA 0.559 5.037 4.460 0.031 0.000 0.300 38 C C 0.903 175.897 174.990 0.007 0.000 1.288 38 C CA -0.255 58.774 59.018 0.020 0.000 1.699 38 C CB -1.644 26.106 27.740 0.018 0.000 1.819 38 C HN 0.914 nan 8.230 nan 0.000 0.600 39 G N -0.310 108.491 108.800 0.003 0.000 2.328 39 G HA2 0.264 4.243 3.960 0.031 0.000 0.295 39 G HA3 0.264 4.243 3.960 0.031 0.000 0.295 39 G C -0.405 174.492 174.900 -0.005 0.000 1.413 39 G CA -0.346 44.753 45.100 -0.003 0.000 0.817 39 G HN 0.175 nan 8.290 nan 0.000 0.546 40 E N -0.436 119.760 120.200 -0.007 0.000 2.400 40 E HA 0.085 4.454 4.350 0.031 0.000 0.195 40 E C 0.136 176.730 176.600 -0.011 0.000 1.012 40 E CA 0.177 56.572 56.400 -0.008 0.000 0.875 40 E CB 0.320 30.014 29.700 -0.009 0.000 0.859 40 E HN 0.542 nan 8.360 nan 0.000 0.498 41 E N 1.676 121.868 120.200 -0.014 0.000 2.404 41 E HA -0.002 4.367 4.350 0.031 0.000 0.261 41 E C -0.071 176.515 176.600 -0.022 0.000 1.074 41 E CA 0.171 56.561 56.400 -0.017 0.000 0.917 41 E CB 0.374 30.062 29.700 -0.019 0.000 0.965 41 E HN -0.027 nan 8.360 nan 0.000 0.433 42 Q N 0.712 120.498 119.800 -0.023 0.000 2.311 42 Q HA 0.219 4.577 4.340 0.031 0.000 0.272 42 Q C 0.814 176.787 176.000 -0.044 0.000 1.012 42 Q CA 0.994 56.780 55.803 -0.028 0.000 0.891 42 Q CB 0.924 29.649 28.738 -0.022 0.000 1.201 42 Q HN 0.909 nan 8.270 nan 0.000 0.391 43 G N 2.462 111.226 108.800 -0.061 0.000 2.159 43 G HA2 -0.259 3.719 3.960 0.031 0.000 0.256 43 G HA3 -0.259 3.719 3.960 0.031 0.000 0.256 43 G C 0.267 175.105 174.900 -0.104 0.000 0.977 43 G CA 0.266 45.311 45.100 -0.093 0.000 0.652 43 G HN 0.534 nan 8.290 nan 0.000 0.531 44 S N 1.105 116.758 115.700 -0.079 0.000 2.563 44 S HA 0.332 4.821 4.470 0.031 0.000 0.284 44 S C 0.535 175.075 174.600 -0.099 0.000 1.331 44 S CA -0.176 57.982 58.200 -0.069 0.000 1.047 44 S CB 0.521 63.697 63.200 -0.041 0.000 0.859 44 S HN 0.383 nan 8.310 nan 0.000 0.514 45 D N 1.458 121.809 120.400 -0.082 0.000 2.400 45 D HA 0.363 5.021 4.640 0.031 0.000 0.238 45 D C -0.068 176.193 176.300 -0.065 0.000 1.157 45 D CA 0.310 54.255 54.000 -0.092 0.000 0.889 45 D CB 0.486 41.259 40.800 -0.045 0.000 1.199 45 D HN 0.540 nan 8.370 nan 0.000 0.436 46 A N 1.015 123.789 122.820 -0.076 0.000 2.285 46 A HA 0.575 4.913 4.320 0.031 0.000 0.310 46 A C 0.828 178.469 177.584 0.095 0.000 1.266 46 A CA -0.341 51.695 52.037 -0.001 0.000 0.832 46 A CB 1.255 20.239 19.000 -0.026 0.000 1.163 46 A HN 0.497 nan 8.150 nan 0.000 0.499 47 A N 2.437 125.338 122.820 0.136 0.000 1.969 47 A HA 0.334 4.672 4.320 0.031 0.000 0.218 47 A C 0.613 178.384 177.584 0.312 0.000 1.169 47 A CA 1.512 53.705 52.037 0.260 0.000 0.635 47 A CB -0.180 19.002 19.000 0.303 0.000 0.810 47 A HN 1.456 nan 8.150 nan 0.000 0.445 48 L N -1.838 119.452 121.223 0.111 0.000 2.493 48 L HA 0.571 4.930 4.340 0.031 0.000 0.265 48 L C -1.398 175.492 176.870 0.033 0.000 0.954 48 L CA -0.575 54.232 54.840 -0.055 0.000 0.844 48 L CB 2.034 43.858 42.059 -0.393 0.000 1.302 48 L HN 0.306 nan 8.230 nan 0.000 0.405 49 H N 4.391 123.429 119.070 -0.053 0.000 2.708 49 H HA 0.517 5.091 4.556 0.030 0.000 0.320 49 H C -1.996 173.256 175.328 -0.125 0.000 0.991 49 H CA -0.498 55.557 56.048 0.012 0.000 1.243 49 H CB 1.097 30.980 29.762 0.203 0.000 1.446 49 H HN 0.527 nan 8.280 nan 0.000 0.502 50 F N 5.744 125.333 119.950 -0.602 0.000 2.361 50 F HA 0.359 4.906 4.527 0.035 0.000 0.364 50 F C -0.871 174.393 175.800 -0.894 0.000 1.117 50 F CA -0.603 56.920 58.000 -0.794 0.000 1.071 50 F CB 0.709 39.387 39.000 -0.537 0.000 1.188 50 F HN 0.675 nan 8.300 nan 0.000 0.464 51 N N 8.089 125.977 118.700 -1.353 0.000 2.804 51 N HA 0.345 5.103 4.740 0.031 0.000 0.251 51 N C -2.931 171.904 175.510 -1.125 0.000 1.250 51 N CA -1.892 50.457 53.050 -1.168 0.000 0.820 51 N CB 1.093 39.048 38.487 -0.887 0.000 1.156 51 N HN 0.219 nan 8.380 nan 0.000 0.512 52 P HA 0.091 nan 4.420 nan 0.000 0.267 52 P C -1.003 175.836 177.300 -0.769 0.000 1.209 52 P CA 0.235 62.635 63.100 -1.167 0.000 0.763 52 P CB 0.484 31.134 31.700 -1.749 0.000 0.816 53 R N 3.534 123.766 120.500 -0.448 0.000 2.310 53 R HA 0.279 4.638 4.340 0.031 0.000 0.316 53 R C 0.877 177.077 176.300 -0.168 0.000 1.004 53 R CA -0.697 55.236 56.100 -0.277 0.000 0.900 53 R CB 0.821 30.989 30.300 -0.220 0.000 1.152 53 R HN 0.368 nan 8.270 nan 0.000 0.513 54 L N 2.319 123.467 121.223 -0.126 0.000 2.217 54 L HA -0.140 4.219 4.340 0.031 0.000 0.211 54 L C 1.746 178.590 176.870 -0.043 0.000 1.107 54 L CA 1.675 56.482 54.840 -0.055 0.000 0.783 54 L CB -0.722 41.325 42.059 -0.020 0.000 0.919 54 L HN 0.657 nan 8.230 nan 0.000 0.442 55 D N -0.990 119.377 120.400 -0.055 0.000 2.183 55 D HA -0.150 4.508 4.640 0.031 0.000 0.203 55 D C 1.505 177.780 176.300 -0.042 0.000 0.969 55 D CA 1.518 55.493 54.000 -0.042 0.000 0.842 55 D CB -0.432 40.342 40.800 -0.043 0.000 0.957 55 D HN 0.352 nan 8.370 nan 0.000 0.484 56 T N -3.873 110.647 114.554 -0.057 0.000 3.129 56 T HA 0.294 4.662 4.350 0.031 0.000 0.267 56 T C 0.354 175.029 174.700 -0.043 0.000 1.018 56 T CA -0.100 61.970 62.100 -0.050 0.000 0.903 56 T CB -0.321 68.510 68.868 -0.062 0.000 1.067 56 T HN -0.017 nan 8.240 nan 0.000 0.549 57 S N 2.160 117.836 115.700 -0.040 0.000 3.524 57 S HA -0.144 4.345 4.470 0.031 0.000 0.377 57 S C 0.021 174.610 174.600 -0.019 0.000 0.949 57 S CA 1.075 59.263 58.200 -0.021 0.000 1.264 57 S CB -1.584 61.614 63.200 -0.003 0.000 0.918 57 S HN 1.018 nan 8.310 nan 0.000 0.517 58 E N -1.933 118.237 120.200 -0.051 0.000 2.433 58 E HA 0.735 5.104 4.350 0.031 0.000 0.278 58 E C -1.291 175.244 176.600 -0.109 0.000 0.976 58 E CA -1.289 55.085 56.400 -0.043 0.000 0.793 58 E CB 1.743 31.410 29.700 -0.056 0.000 1.311 58 E HN 0.045 nan 8.360 nan 0.000 0.460 59 V N 1.426 121.298 119.914 -0.070 0.000 2.443 59 V HA 0.333 4.471 4.120 0.031 0.000 0.293 59 V C -0.593 175.377 176.094 -0.208 0.000 1.021 59 V CA -0.756 61.408 62.300 -0.226 0.000 0.848 59 V CB 1.512 33.302 31.823 -0.055 0.000 0.998 59 V HN 0.570 nan 8.190 nan 0.000 0.424 60 V N 5.209 124.883 119.914 -0.401 0.000 2.547 60 V HA 0.598 4.736 4.120 0.031 0.000 0.299 60 V C -0.703 175.138 176.094 -0.422 0.000 1.040 60 V CA -0.513 61.629 62.300 -0.264 0.000 0.913 60 V CB 1.826 33.514 31.823 -0.224 0.000 0.992 60 V HN 0.665 nan 8.190 nan 0.000 0.449 61 F N 3.266 123.150 119.950 -0.111 0.000 2.507 61 F HA 0.678 5.222 4.527 0.029 0.000 0.325 61 F C 0.277 176.096 175.800 0.032 0.000 1.116 61 F CA -0.320 57.615 58.000 -0.108 0.000 0.930 61 F CB 1.956 40.934 39.000 -0.037 0.000 1.146 61 F HN 0.481 nan 8.300 nan 0.000 0.447 62 N N -0.014 118.780 118.700 0.157 0.000 3.116 62 N HA 0.501 5.259 4.740 0.031 0.000 0.244 62 N C -1.646 174.121 175.510 0.428 0.000 1.485 62 N CA -0.510 52.775 53.050 0.392 0.000 0.884 62 N CB 2.154 40.843 38.487 0.337 0.000 1.415 62 N HN 0.536 nan 8.380 nan 0.000 0.524 63 S N -0.263 115.764 115.700 0.545 0.000 2.634 63 S HA 0.667 5.155 4.470 0.031 0.000 0.296 63 S C -1.033 173.717 174.600 0.249 0.000 1.104 63 S CA -0.771 57.672 58.200 0.405 0.000 0.920 63 S CB 2.588 66.043 63.200 0.424 0.000 1.111 63 S HN 0.489 nan 8.310 nan 0.000 0.493 64 K N 0.650 121.028 120.400 -0.037 0.000 2.471 64 K HA 0.415 4.754 4.320 0.031 0.000 0.252 64 K C -1.733 174.746 176.600 -0.202 0.000 0.938 64 K CA -0.123 55.947 56.287 -0.362 0.000 0.796 64 K CB 1.917 33.834 32.500 -0.971 0.000 1.161 64 K HN 0.890 nan 8.250 nan 0.000 0.425 65 E N 3.044 123.148 120.200 -0.160 0.000 2.246 65 E HA 0.120 4.489 4.350 0.031 0.000 0.266 65 E C -0.846 175.690 176.600 -0.106 0.000 0.880 65 E CA -0.287 56.057 56.400 -0.092 0.000 0.762 65 E CB 0.938 30.623 29.700 -0.024 0.000 1.180 65 E HN 0.450 nan 8.360 nan 0.000 0.416 66 Q N 2.379 122.121 119.800 -0.097 0.000 2.434 66 Q HA -0.289 4.070 4.340 0.031 0.000 0.299 66 Q C 0.651 176.583 176.000 -0.113 0.000 1.286 66 Q CA 1.441 57.193 55.803 -0.086 0.000 0.872 66 Q CB -1.738 26.968 28.738 -0.053 0.000 1.193 66 Q HN 1.138 nan 8.270 nan 0.000 0.466 67 G N -1.781 106.913 108.800 -0.177 0.000 2.253 67 G HA2 -0.315 3.664 3.960 0.031 0.000 0.251 67 G HA3 -0.315 3.664 3.960 0.031 0.000 0.251 67 G C 0.173 174.915 174.900 -0.264 0.000 0.998 67 G CA 0.376 45.349 45.100 -0.212 0.000 0.621 67 G HN 0.465 nan 8.290 nan 0.000 0.524 68 S N 0.124 115.695 115.700 -0.215 0.000 2.489 68 S HA 0.597 5.086 4.470 0.031 0.000 0.291 68 S C -0.246 174.249 174.600 -0.176 0.000 1.151 68 S CA -0.608 57.502 58.200 -0.151 0.000 1.082 68 S CB 0.920 64.099 63.200 -0.035 0.000 1.019 68 S HN 0.352 nan 8.310 nan 0.000 0.492 69 W N 1.630 122.920 121.300 -0.017 0.000 2.202 69 W HA 0.505 5.183 4.660 0.030 0.000 0.332 69 W C 1.097 177.633 176.519 0.029 0.000 1.263 69 W CA -0.217 57.124 57.345 -0.007 0.000 1.223 69 W CB 0.419 29.860 29.460 -0.031 0.000 1.128 69 W HN 0.845 nan 8.180 nan 0.000 0.573 70 G N 1.150 110.159 108.800 0.349 0.000 2.630 70 G HA2 0.305 4.283 3.960 0.031 0.000 0.223 70 G HA3 0.305 4.283 3.960 0.031 0.000 0.223 70 G C -0.825 174.210 174.900 0.226 0.000 1.434 70 G CA -1.079 44.165 45.100 0.239 0.000 1.057 70 G HN 0.536 nan 8.290 nan 0.000 0.570 71 R N 0.488 121.099 120.500 0.185 0.000 2.347 71 R HA 0.205 4.564 4.340 0.031 0.000 0.304 71 R C -0.291 176.126 176.300 0.196 0.000 1.072 71 R CA 0.025 56.217 56.100 0.153 0.000 0.980 71 R CB 0.305 30.672 30.300 0.111 0.000 0.986 71 R HN 0.445 nan 8.270 nan 0.000 0.448 72 E N 3.237 123.527 120.200 0.150 0.000 2.373 72 E HA 0.042 4.411 4.350 0.031 0.000 0.267 72 E C -0.582 176.121 176.600 0.171 0.000 1.032 72 E CA 0.096 56.587 56.400 0.153 0.000 0.889 72 E CB 1.073 30.808 29.700 0.059 0.000 0.984 72 E HN 0.595 nan 8.360 nan 0.000 0.425 73 E N 2.017 122.359 120.200 0.237 0.000 2.277 73 E HA 0.484 4.852 4.350 0.031 0.000 0.266 73 E C -0.638 176.052 176.600 0.150 0.000 0.901 73 E CA -0.787 55.738 56.400 0.209 0.000 0.782 73 E CB 2.061 31.959 29.700 0.331 0.000 1.228 73 E HN 0.258 nan 8.360 nan 0.000 0.424 74 R N 0.319 120.852 120.500 0.054 0.000 2.744 74 R HA 0.523 4.882 4.340 0.031 0.000 0.279 74 R C -0.154 176.115 176.300 -0.053 0.000 0.977 74 R CA -0.835 55.297 56.100 0.052 0.000 0.906 74 R CB 2.028 32.355 30.300 0.047 0.000 1.197 74 R HN 0.605 nan 8.270 nan 0.000 0.463 75 G N 1.337 110.148 108.800 0.018 0.000 2.537 75 G HA2 0.468 4.446 3.960 0.031 0.000 0.297 75 G HA3 0.468 4.446 3.960 0.031 0.000 0.297 75 G C -2.301 172.554 174.900 -0.074 0.000 1.310 75 G CA -1.158 43.796 45.100 -0.244 0.000 1.027 75 G HN 0.351 nan 8.290 nan 0.000 0.505 76 P HA 0.337 nan 4.420 nan 0.000 0.287 76 P C 0.821 178.234 177.300 0.189 0.000 1.294 76 P CA 0.838 63.962 63.100 0.040 0.000 0.776 76 P CB 0.850 32.556 31.700 0.011 0.000 0.889 77 G N 3.034 111.919 108.800 0.141 0.000 2.591 77 G HA2 -0.191 3.788 3.960 0.031 0.000 0.278 77 G HA3 -0.191 3.788 3.960 0.031 0.000 0.278 77 G C -0.853 174.154 174.900 0.179 0.000 1.293 77 G CA 0.043 45.224 45.100 0.136 0.000 0.930 77 G HN 0.547 nan 8.290 nan 0.000 0.562 78 V N 1.156 121.137 119.914 0.112 0.000 2.398 78 V HA 0.481 4.619 4.120 0.031 0.000 0.282 78 V C -1.506 174.587 176.094 -0.002 0.000 1.014 78 V CA -0.287 62.060 62.300 0.078 0.000 0.838 78 V CB 1.925 33.789 31.823 0.069 0.000 1.018 78 V HN 0.791 nan 8.190 nan 0.000 0.432 79 P HA 0.337 nan 4.420 nan 0.000 0.243 79 P C -0.754 176.168 177.300 -0.631 0.000 1.668 79 P CA 0.109 62.981 63.100 -0.379 0.000 0.898 79 P CB -0.302 31.092 31.700 -0.510 0.000 1.637 80 F N 0.477 120.393 119.950 -0.058 0.000 2.588 80 F HA 0.463 5.007 4.527 0.029 0.000 0.310 80 F C 0.127 175.926 175.800 -0.002 0.000 1.082 80 F CA -0.678 57.305 58.000 -0.029 0.000 0.929 80 F CB 2.361 41.316 39.000 -0.075 0.000 1.254 80 F HN -0.130 nan 8.300 nan 0.000 0.455 81 Q N 1.328 121.259 119.800 0.218 0.000 2.309 81 Q HA 0.590 4.949 4.340 0.031 0.000 0.273 81 Q C -1.282 174.787 176.000 0.116 0.000 1.040 81 Q CA -1.284 54.598 55.803 0.131 0.000 0.834 81 Q CB 2.187 30.974 28.738 0.082 0.000 1.345 81 Q HN 0.604 nan 8.270 nan 0.000 0.414 82 R N 0.707 121.254 120.500 0.078 0.000 2.566 82 R HA 0.231 4.590 4.340 0.031 0.000 0.273 82 R C 0.999 177.328 176.300 0.049 0.000 0.981 82 R CA 1.734 57.867 56.100 0.054 0.000 1.091 82 R CB -0.075 30.244 30.300 0.032 0.000 0.924 82 R HN 1.096 nan 8.270 nan 0.000 0.411 83 G N 1.196 110.021 108.800 0.041 0.000 2.179 83 G HA2 -0.245 3.734 3.960 0.031 0.000 0.260 83 G HA3 -0.245 3.734 3.960 0.031 0.000 0.260 83 G C -0.172 174.753 174.900 0.043 0.000 0.977 83 G CA -0.110 45.008 45.100 0.031 0.000 0.641 83 G HN 0.516 nan 8.290 nan 0.000 0.533 84 Q N -0.014 119.833 119.800 0.077 0.000 2.377 84 Q HA 0.534 4.892 4.340 0.031 0.000 0.271 84 Q C -2.828 173.257 176.000 0.140 0.000 1.077 84 Q CA -1.975 53.884 55.803 0.093 0.000 0.820 84 Q CB 2.567 31.366 28.738 0.102 0.000 1.347 84 Q HN 0.193 nan 8.270 nan 0.000 0.444 85 P HA 0.316 nan 4.420 nan 0.000 0.274 85 P C -0.949 176.448 177.300 0.162 0.000 1.237 85 P CA -0.150 62.968 63.100 0.029 0.000 0.793 85 P CB 0.380 32.058 31.700 -0.037 0.000 0.977 86 F N -2.203 117.790 119.950 0.071 0.000 2.711 86 F HA 0.748 5.292 4.527 0.029 0.000 0.313 86 F C -1.275 174.588 175.800 0.106 0.000 1.141 86 F CA -1.261 56.814 58.000 0.126 0.000 0.941 86 F CB 1.720 40.922 39.000 0.337 0.000 1.349 86 F HN 0.298 nan 8.300 nan 0.000 0.464 87 E N 1.682 122.089 120.200 0.344 0.000 2.278 87 E HA 0.643 5.011 4.350 0.031 0.000 0.272 87 E C -2.312 174.486 176.600 0.331 0.000 0.890 87 E CA -0.796 55.734 56.400 0.217 0.000 0.770 87 E CB 2.622 32.375 29.700 0.088 0.000 1.212 87 E HN 0.695 nan 8.360 nan 0.000 0.415 88 V N 5.263 125.383 119.914 0.344 0.000 2.656 88 V HA 0.462 4.600 4.120 0.031 0.000 0.307 88 V C -0.367 175.811 176.094 0.141 0.000 1.051 88 V CA -0.753 61.700 62.300 0.254 0.000 0.893 88 V CB 1.722 33.727 31.823 0.303 0.000 0.999 88 V HN 0.671 nan 8.190 nan 0.000 0.426 89 L N 5.400 126.683 121.223 0.100 0.000 2.333 89 L HA 0.623 4.982 4.340 0.031 0.000 0.280 89 L C -0.842 176.067 176.870 0.064 0.000 1.004 89 L CA -0.435 54.462 54.840 0.095 0.000 0.820 89 L CB 1.947 44.075 42.059 0.116 0.000 1.247 89 L HN 0.490 nan 8.230 nan 0.000 0.416 90 I N 4.736 125.341 120.570 0.059 0.000 2.382 90 I HA 0.385 4.573 4.170 0.031 0.000 0.286 90 I C -0.528 175.688 176.117 0.166 0.000 1.002 90 I CA -0.391 60.949 61.300 0.067 0.000 1.135 90 I CB 1.875 39.852 38.000 -0.037 0.000 1.288 90 I HN 0.437 nan 8.210 nan 0.000 0.448 91 I N 5.783 126.487 120.570 0.222 0.000 2.354 91 I HA 0.482 4.671 4.170 0.031 0.000 0.292 91 I C 0.374 176.676 176.117 0.307 0.000 0.989 91 I CA -0.310 61.128 61.300 0.231 0.000 1.188 91 I CB 1.819 39.922 38.000 0.172 0.000 1.342 91 I HN 0.560 nan 8.210 nan 0.000 0.457 92 A N 5.122 128.116 122.820 0.291 0.000 2.260 92 A HA 0.712 5.051 4.320 0.031 0.000 0.308 92 A C 0.114 177.769 177.584 0.119 0.000 1.254 92 A CA -0.274 51.904 52.037 0.236 0.000 0.874 92 A CB 0.473 19.644 19.000 0.286 0.000 1.153 92 A HN 0.753 nan 8.150 nan 0.000 0.527 93 S N 1.182 116.913 115.700 0.051 0.000 2.806 93 S HA 0.482 4.970 4.470 0.031 0.000 0.315 93 S C 0.160 174.818 174.600 0.096 0.000 1.127 93 S CA -0.070 58.164 58.200 0.057 0.000 0.918 93 S CB 0.881 64.104 63.200 0.039 0.000 1.240 93 S HN 0.509 nan 8.310 nan 0.000 0.552 94 D N 0.940 121.382 120.400 0.071 0.000 2.178 94 D HA -0.047 4.611 4.640 0.031 0.000 0.201 94 D C 1.058 177.431 176.300 0.122 0.000 0.980 94 D CA 1.525 55.581 54.000 0.093 0.000 0.842 94 D CB -0.134 40.693 40.800 0.045 0.000 0.948 94 D HN 0.751 nan 8.370 nan 0.000 0.472 95 D N -0.752 119.645 120.400 -0.006 0.000 2.379 95 D HA 0.206 4.864 4.640 0.031 0.000 0.208 95 D C 1.021 177.030 176.300 -0.484 0.000 1.065 95 D CA 0.093 54.041 54.000 -0.087 0.000 0.848 95 D CB 0.417 41.207 40.800 -0.016 0.000 0.949 95 D HN 0.231 nan 8.370 nan 0.000 0.509 96 G N -0.901 107.374 108.800 -0.876 0.000 2.335 96 G HA2 0.391 4.369 3.960 0.031 0.000 0.291 96 G HA3 0.391 4.369 3.960 0.031 0.000 0.291 96 G C -1.965 172.452 174.900 -0.804 0.000 1.261 96 G CA -1.068 43.275 45.100 -1.262 0.000 0.871 96 G HN -0.016 nan 8.290 nan 0.000 0.491 97 F N 1.113 120.952 119.950 -0.185 0.000 2.495 97 F HA 0.635 5.178 4.527 0.028 0.000 0.327 97 F C 0.538 176.363 175.800 0.042 0.000 1.103 97 F CA -0.610 57.423 58.000 0.054 0.000 0.949 97 F CB 2.459 41.560 39.000 0.168 0.000 1.142 97 F HN 0.092 nan 8.300 nan 0.000 0.457 98 K N 2.265 122.848 120.400 0.306 0.000 2.206 98 K HA 0.808 5.147 4.320 0.031 0.000 0.264 98 K C -0.843 175.895 176.600 0.230 0.000 0.967 98 K CA -0.878 55.564 56.287 0.259 0.000 0.844 98 K CB 2.009 34.644 32.500 0.224 0.000 1.099 98 K HN 0.656 nan 8.250 nan 0.000 0.441 99 A N 2.638 125.600 122.820 0.238 0.000 2.288 99 A HA 0.526 4.864 4.320 0.031 0.000 0.320 99 A C -0.662 177.067 177.584 0.241 0.000 1.217 99 A CA -0.677 51.489 52.037 0.216 0.000 0.840 99 A CB 0.834 20.045 19.000 0.351 0.000 1.179 99 A HN 0.440 nan 8.150 nan 0.000 0.504 100 V N 3.487 123.498 119.914 0.161 0.000 2.448 100 V HA 0.428 4.567 4.120 0.031 0.000 0.295 100 V C -0.449 175.719 176.094 0.123 0.000 1.025 100 V CA -0.471 61.923 62.300 0.158 0.000 0.859 100 V CB 1.633 33.529 31.823 0.122 0.000 0.988 100 V HN 0.640 nan 8.190 nan 0.000 0.431 101 V N 4.946 124.919 119.914 0.099 0.000 2.384 101 V HA 0.829 4.967 4.120 0.031 0.000 0.287 101 V C 0.971 177.066 176.094 0.001 0.000 1.020 101 V CA 0.676 62.973 62.300 -0.005 0.000 0.850 101 V CB 0.585 32.241 31.823 -0.278 0.000 0.987 101 V HN 1.232 nan 8.190 nan 0.000 0.436 102 G N 5.051 113.874 108.800 0.038 0.000 2.565 102 G HA2 -0.315 3.663 3.960 0.031 0.000 0.295 102 G HA3 -0.315 3.663 3.960 0.031 0.000 0.295 102 G C 0.385 175.312 174.900 0.046 0.000 1.165 102 G CA 0.759 45.880 45.100 0.036 0.000 0.977 102 G HN 0.701 nan 8.290 nan 0.000 0.546 103 D N 1.942 122.365 120.400 0.038 0.000 2.424 103 D HA 0.598 5.256 4.640 0.031 0.000 0.220 103 D C 0.672 177.003 176.300 0.052 0.000 1.150 103 D CA 1.077 55.103 54.000 0.043 0.000 0.831 103 D CB 0.143 40.963 40.800 0.032 0.000 0.981 103 D HN 0.867 nan 8.370 nan 0.000 0.500 104 A N 0.406 123.266 122.820 0.066 0.000 2.365 104 A HA 0.571 4.910 4.320 0.031 0.000 0.318 104 A C -0.417 177.243 177.584 0.128 0.000 1.091 104 A CA -0.772 51.318 52.037 0.087 0.000 0.763 104 A CB 1.299 20.355 19.000 0.093 0.000 1.248 104 A HN 0.078 nan 8.150 nan 0.000 0.442 105 Q N 1.045 120.915 119.800 0.117 0.000 2.297 105 Q HA 0.247 4.605 4.340 0.031 0.000 0.267 105 Q C -0.421 175.701 176.000 0.202 0.000 1.006 105 Q CA 0.456 56.342 55.803 0.138 0.000 0.896 105 Q CB 0.340 29.127 28.738 0.081 0.000 1.186 105 Q HN 0.762 nan 8.270 nan 0.000 0.392 106 Y N 3.583 123.960 120.300 0.129 0.000 2.464 106 Y HA 0.251 4.819 4.550 0.029 0.000 0.288 106 Y C -0.268 175.779 175.900 0.245 0.000 1.133 106 Y CA 0.846 59.056 58.100 0.183 0.000 1.223 106 Y CB 0.501 39.105 38.460 0.240 0.000 1.187 106 Y HN 0.877 nan 8.280 nan 0.000 0.539 107 H N -0.850 118.247 119.070 0.046 0.000 3.068 107 H HA 0.272 4.846 4.556 0.030 0.000 0.342 107 H C -1.845 173.448 175.328 -0.059 0.000 1.284 107 H CA -0.982 54.964 56.048 -0.170 0.000 1.181 107 H CB 0.863 30.333 29.762 -0.487 0.000 1.898 107 H HN 0.157 nan 8.280 nan 0.000 0.540 108 H N 4.783 123.453 119.070 -0.668 0.000 2.587 108 H HA 0.257 4.830 4.556 0.028 0.000 0.325 108 H C -1.554 173.525 175.328 -0.415 0.000 1.012 108 H CA -0.627 55.200 56.048 -0.368 0.000 1.213 108 H CB 0.714 30.306 29.762 -0.282 0.000 1.431 108 H HN 0.432 nan 8.280 nan 0.000 0.492 109 F N 6.763 126.307 119.950 -0.677 0.000 2.361 109 F HA 0.275 4.819 4.527 0.028 0.000 0.364 109 F C 0.129 175.651 175.800 -0.463 0.000 1.117 109 F CA -0.934 56.857 58.000 -0.348 0.000 1.071 109 F CB 0.426 39.458 39.000 0.053 0.000 1.188 109 F HN 0.594 nan 8.300 nan 0.000 0.464 110 R N 5.030 125.085 120.500 -0.743 0.000 2.543 110 R HA 0.163 4.522 4.340 0.031 0.000 0.277 110 R C -0.555 175.483 176.300 -0.437 0.000 1.074 110 R CA -0.298 55.462 56.100 -0.567 0.000 1.076 110 R CB 0.284 30.382 30.300 -0.337 0.000 0.993 110 R HN 0.549 nan 8.270 nan 0.000 0.459 111 H N 3.309 122.268 119.070 -0.184 0.000 3.094 111 H HA -0.030 4.544 4.556 0.030 0.000 0.320 111 H C 0.433 175.735 175.328 -0.042 0.000 1.000 111 H CA 0.673 56.684 56.048 -0.063 0.000 1.413 111 H CB 0.701 30.408 29.762 -0.092 0.000 1.405 111 H HN 0.636 nan 8.280 nan 0.000 0.586 112 R N 1.768 122.394 120.500 0.210 0.000 2.225 112 R HA 0.293 4.652 4.340 0.031 0.000 0.194 112 R C 0.181 176.562 176.300 0.134 0.000 0.949 112 R CA 0.206 56.387 56.100 0.135 0.000 1.088 112 R CB 0.719 31.130 30.300 0.185 0.000 1.106 112 R HN 0.328 nan 8.270 nan 0.000 0.566 113 L N 1.375 122.700 121.223 0.170 0.000 2.319 113 L HA 0.533 4.891 4.340 0.031 0.000 0.267 113 L C -2.369 174.530 176.870 0.048 0.000 1.011 113 L CA -2.583 52.320 54.840 0.104 0.000 0.818 113 L CB 1.237 43.366 42.059 0.116 0.000 1.316 113 L HN -0.209 nan 8.230 nan 0.000 0.432 114 P HA 0.036 nan 4.420 nan 0.000 0.267 114 P C 0.789 178.030 177.300 -0.099 0.000 1.205 114 P CA -0.148 62.914 63.100 -0.063 0.000 0.765 114 P CB 0.777 32.458 31.700 -0.031 0.000 0.828 115 L N 3.058 124.124 121.223 -0.262 0.000 2.127 115 L HA -0.250 4.108 4.340 0.031 0.000 0.211 115 L C 1.888 178.724 176.870 -0.057 0.000 1.089 115 L CA 2.068 56.770 54.840 -0.230 0.000 0.757 115 L CB -0.671 41.145 42.059 -0.405 0.000 0.899 115 L HN 0.422 nan 8.230 nan 0.000 0.434 116 A N -0.512 122.274 122.820 -0.056 0.000 2.131 116 A HA -0.189 4.150 4.320 0.031 0.000 0.220 116 A C 2.150 179.737 177.584 0.005 0.000 1.158 116 A CA 1.038 53.065 52.037 -0.016 0.000 0.665 116 A CB -0.447 18.542 19.000 -0.018 0.000 0.795 116 A HN 0.431 nan 8.150 nan 0.000 0.460 117 R N -0.637 119.869 120.500 0.011 0.000 2.275 117 R HA 0.087 4.446 4.340 0.031 0.000 0.199 117 R C -0.059 176.265 176.300 0.041 0.000 0.989 117 R CA 0.076 56.190 56.100 0.024 0.000 1.016 117 R CB -0.191 30.123 30.300 0.025 0.000 0.918 117 R HN 0.342 nan 8.270 nan 0.000 0.473 118 V N 2.536 122.488 119.914 0.063 0.000 2.540 118 V HA -0.020 4.119 4.120 0.031 0.000 0.297 118 V C 1.301 177.428 176.094 0.054 0.000 1.024 118 V CA 0.760 63.107 62.300 0.079 0.000 1.105 118 V CB 0.936 32.839 31.823 0.134 0.000 0.938 118 V HN 0.237 nan 8.190 nan 0.000 0.482 119 R N 3.264 123.788 120.500 0.041 0.000 2.541 119 R HA 0.419 4.778 4.340 0.031 0.000 0.332 119 R C -0.716 175.596 176.300 0.021 0.000 0.951 119 R CA -0.138 55.979 56.100 0.027 0.000 1.136 119 R CB 0.970 31.280 30.300 0.018 0.000 1.449 119 R HN 0.578 nan 8.270 nan 0.000 0.531 120 L N -0.407 120.831 121.223 0.026 0.000 2.591 120 L HA 0.445 4.804 4.340 0.031 0.000 0.257 120 L C -1.801 175.084 176.870 0.026 0.000 0.935 120 L CA -0.727 54.124 54.840 0.017 0.000 0.873 120 L CB 2.361 44.425 42.059 0.009 0.000 1.397 120 L HN -0.256 nan 8.230 nan 0.000 0.414 121 V N 3.463 123.391 119.914 0.023 0.000 2.448 121 V HA 0.648 4.786 4.120 0.031 0.000 0.295 121 V C -0.600 175.525 176.094 0.051 0.000 1.025 121 V CA -0.426 61.899 62.300 0.041 0.000 0.859 121 V CB 1.589 33.440 31.823 0.046 0.000 0.988 121 V HN 0.814 nan 8.190 nan 0.000 0.431 122 E N 4.203 124.455 120.200 0.087 0.000 2.256 122 E HA 0.648 5.016 4.350 0.031 0.000 0.268 122 E C -2.032 174.654 176.600 0.145 0.000 0.877 122 E CA -0.507 55.957 56.400 0.107 0.000 0.757 122 E CB 2.425 32.193 29.700 0.113 0.000 1.183 122 E HN 0.423 nan 8.360 nan 0.000 0.418 123 V N 3.242 123.229 119.914 0.122 0.000 2.459 123 V HA 0.817 4.956 4.120 0.031 0.000 0.295 123 V C 0.435 176.490 176.094 -0.065 0.000 1.029 123 V CA -0.087 62.240 62.300 0.045 0.000 0.874 123 V CB 1.378 33.258 31.823 0.096 0.000 0.985 123 V HN 0.800 nan 8.190 nan 0.000 0.438 124 G N 1.607 110.173 108.800 -0.391 0.000 2.687 124 G HA2 0.826 4.804 3.960 0.031 0.000 0.291 124 G HA3 0.826 4.804 3.960 0.031 0.000 0.291 124 G C -0.206 174.465 174.900 -0.383 0.000 1.420 124 G CA 0.246 45.143 45.100 -0.339 0.000 0.796 124 G HN 1.509 nan 8.290 nan 0.000 0.485 125 G N -0.444 108.298 108.800 -0.097 0.000 2.545 125 G HA2 -0.022 3.956 3.960 0.031 0.000 0.216 125 G HA3 -0.022 3.956 3.960 0.031 0.000 0.216 125 G C -0.958 173.938 174.900 -0.007 0.000 1.314 125 G CA 0.003 45.104 45.100 0.002 0.000 0.906 125 G HN 0.841 nan 8.290 nan 0.000 0.563 126 D N 1.092 121.504 120.400 0.019 0.000 2.470 126 D HA 0.464 5.122 4.640 0.031 0.000 0.226 126 D C 0.027 176.250 176.300 -0.129 0.000 1.196 126 D CA 0.743 54.727 54.000 -0.027 0.000 0.979 126 D CB 1.059 41.856 40.800 -0.004 0.000 1.059 126 D HN 0.935 nan 8.370 nan 0.000 0.515 127 V N 1.559 121.358 119.914 -0.192 0.000 3.000 127 V HA 0.238 4.376 4.120 0.031 0.000 0.300 127 V C -1.657 174.319 176.094 -0.198 0.000 1.251 127 V CA -0.790 61.301 62.300 -0.349 0.000 0.972 127 V CB 2.587 33.990 31.823 -0.699 0.000 1.065 127 V HN 0.318 nan 8.190 nan 0.000 0.431 128 Q N 4.240 123.939 119.800 -0.167 0.000 2.368 128 Q HA 0.513 4.871 4.340 0.031 0.000 0.256 128 Q C -1.557 174.347 176.000 -0.160 0.000 0.980 128 Q CA -0.720 55.005 55.803 -0.130 0.000 0.887 128 Q CB 1.579 30.254 28.738 -0.105 0.000 1.221 128 Q HN 0.730 nan 8.270 nan 0.000 0.458 129 L N 4.660 125.792 121.223 -0.153 0.000 2.276 129 L HA 0.209 4.567 4.340 0.031 0.000 0.286 129 L C 0.078 176.834 176.870 -0.190 0.000 1.061 129 L CA 0.589 55.319 54.840 -0.183 0.000 0.807 129 L CB 1.254 43.202 42.059 -0.185 0.000 1.177 129 L HN 0.727 nan 8.230 nan 0.000 0.429 130 D N 0.678 120.949 120.400 -0.215 0.000 2.379 130 D HA 0.154 4.813 4.640 0.031 0.000 0.218 130 D C -0.203 176.000 176.300 -0.162 0.000 1.006 130 D CA 0.782 54.676 54.000 -0.176 0.000 0.893 130 D CB 0.528 41.221 40.800 -0.180 0.000 1.019 130 D HN 0.526 nan 8.370 nan 0.000 0.503 131 S N -0.962 114.627 115.700 -0.184 0.000 2.580 131 S HA 0.491 4.979 4.470 0.031 0.000 0.281 131 S C -1.262 173.238 174.600 -0.167 0.000 1.129 131 S CA -0.957 57.146 58.200 -0.162 0.000 0.862 131 S CB 1.808 64.947 63.200 -0.102 0.000 1.090 131 S HN -0.181 nan 8.310 nan 0.000 0.451 132 V N 2.744 122.555 119.914 -0.171 0.000 2.447 132 V HA 0.698 4.837 4.120 0.031 0.000 0.292 132 V C -0.865 175.156 176.094 -0.122 0.000 1.021 132 V CA -0.539 61.685 62.300 -0.126 0.000 0.850 132 V CB 1.543 33.298 31.823 -0.115 0.000 1.005 132 V HN 0.864 nan 8.190 nan 0.000 0.426 133 R N 4.247 124.625 120.500 -0.202 0.000 2.711 133 R HA 0.700 5.059 4.340 0.031 0.000 0.284 133 R C -0.962 175.031 176.300 -0.512 0.000 0.968 133 R CA -0.917 54.941 56.100 -0.403 0.000 0.924 133 R CB 2.297 32.208 30.300 -0.649 0.000 1.162 133 R HN 0.628 nan 8.270 nan 0.000 0.465 134 I N 3.549 123.813 120.570 -0.509 0.000 2.411 134 I HA 0.350 4.539 4.170 0.031 0.000 0.284 134 I C -0.582 175.332 176.117 -0.339 0.000 1.012 134 I CA -0.508 60.596 61.300 -0.325 0.000 1.119 134 I CB 0.856 38.787 38.000 -0.115 0.000 1.261 134 I HN 0.232 nan 8.210 nan 0.000 0.448 135 F N 0.000 119.981 119.950 0.052 0.000 2.286 135 F HA 0.000 4.538 4.527 0.019 0.000 0.279 135 F CA 0.000 58.027 58.000 0.045 0.000 1.383 135 F CB 0.000 39.025 39.000 0.041 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574