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 3huz_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.288 177.300 -0.020 0.000 1.155 12 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 12 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 13 K N -1.117 119.272 120.400 -0.018 0.000 2.619 13 K HA -0.062 4.258 4.320 -0.000 0.000 0.731 13 K C 0.588 177.178 176.600 -0.016 0.000 1.988 13 K CA 1.573 57.850 56.287 -0.017 0.000 1.138 13 K CB -1.872 30.615 32.500 -0.022 0.000 2.077 13 K HN 0.372 nan 8.250 nan 0.000 0.380 14 G N 1.237 110.027 108.800 -0.016 0.000 3.392 14 G HA2 0.366 4.326 3.960 -0.000 0.000 0.247 14 G HA3 0.366 4.326 3.960 -0.000 0.000 0.247 14 G C 0.302 175.193 174.900 -0.015 0.000 1.161 14 G CA 0.476 45.568 45.100 -0.014 0.000 1.739 14 G HN 0.638 nan 8.290 nan 0.000 0.619 15 V N -2.146 117.758 119.914 -0.016 0.000 2.325 15 V HA 0.558 4.678 4.120 -0.000 0.000 0.280 15 V C 0.138 176.224 176.094 -0.014 0.000 1.016 15 V CA -1.196 61.095 62.300 -0.016 0.000 0.818 15 V CB 0.790 32.601 31.823 -0.020 0.000 1.019 15 V HN 0.094 nan 8.190 nan 0.000 0.434 16 S N 3.425 119.118 115.700 -0.011 0.000 2.558 16 S HA 0.300 4.770 4.470 -0.000 0.000 0.288 16 S C 0.737 175.331 174.600 -0.011 0.000 1.318 16 S CA 0.090 58.285 58.200 -0.010 0.000 1.056 16 S CB 1.274 64.469 63.200 -0.008 0.000 0.853 16 S HN 1.166 nan 8.310 nan 0.000 0.505 17 V N 0.941 120.849 119.914 -0.011 0.000 2.909 17 V HA 0.185 4.305 4.120 -0.000 0.000 0.362 17 V C 0.044 176.132 176.094 -0.010 0.000 1.356 17 V CA -0.510 61.783 62.300 -0.012 0.000 1.195 17 V CB -0.889 30.925 31.823 -0.014 0.000 1.256 17 V HN 0.801 nan 8.190 nan 0.000 0.567 18 E N 1.201 121.396 120.200 -0.008 0.000 2.900 18 E HA 0.075 4.425 4.350 -0.000 0.000 0.259 18 E C 0.121 176.717 176.600 -0.007 0.000 0.918 18 E CA 0.185 56.581 56.400 -0.007 0.000 0.960 18 E CB 0.732 30.428 29.700 -0.005 0.000 0.908 18 E HN 0.404 nan 8.360 nan 0.000 0.511 19 V N 1.620 121.530 119.914 -0.007 0.000 3.561 19 V HA 0.803 4.923 4.120 -0.000 0.000 0.290 19 V C 0.522 176.613 176.094 -0.005 0.000 1.052 19 V CA 0.048 62.344 62.300 -0.007 0.000 0.973 19 V CB 1.314 33.133 31.823 -0.008 0.000 1.243 19 V HN 0.915 nan 8.190 nan 0.000 0.432 20 A N -0.702 122.115 122.820 -0.004 0.000 3.287 20 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 20 A C -2.583 175.000 177.584 -0.002 0.000 1.086 20 A CA -0.248 51.787 52.037 -0.003 0.000 0.586 20 A CB -0.398 18.600 19.000 -0.002 0.000 1.539 20 A HN 0.534 nan 8.150 nan 0.000 0.694 21 P HA 0.093 nan 4.420 nan 0.000 0.202 21 P C 1.234 178.534 177.300 0.000 0.000 1.189 21 P CA 2.013 65.113 63.100 0.000 0.000 0.921 21 P CB 0.015 31.716 31.700 0.001 0.000 0.756 22 G N -1.733 107.067 108.800 0.001 0.000 3.277 22 G HA2 0.063 4.023 3.960 -0.000 0.000 0.243 22 G HA3 0.063 4.023 3.960 -0.000 0.000 0.243 22 G C 0.320 175.220 174.900 -0.000 0.000 1.107 22 G CA -0.147 44.954 45.100 0.001 0.000 0.771 22 G HN 0.049 nan 8.290 nan 0.000 0.544 23 R N 0.164 120.663 120.500 -0.001 0.000 2.787 23 R HA 0.551 4.891 4.340 -0.000 0.000 0.271 23 R C -0.312 175.985 176.300 -0.005 0.000 0.993 23 R CA -0.962 55.137 56.100 -0.003 0.000 0.993 23 R CB 1.483 31.782 30.300 -0.002 0.000 1.155 23 R HN 0.216 nan 8.270 nan 0.000 0.486 24 V N -1.089 118.821 119.914 -0.007 0.000 2.656 24 V HA 0.228 4.348 4.120 -0.000 0.000 0.312 24 V C 0.155 176.244 176.094 -0.009 0.000 1.181 24 V CA -1.208 61.086 62.300 -0.009 0.000 1.250 24 V CB 0.294 32.109 31.823 -0.013 0.000 1.468 24 V HN 0.649 nan 8.190 nan 0.000 0.651 25 K N 0.785 121.181 120.400 -0.006 0.000 2.437 25 K HA 0.156 4.476 4.320 -0.000 0.000 0.277 25 K C -0.447 176.148 176.600 -0.007 0.000 1.073 25 K CA 0.227 56.510 56.287 -0.006 0.000 1.105 25 K CB 0.943 33.441 32.500 -0.004 0.000 0.881 25 K HN 0.422 nan 8.250 nan 0.000 0.475 26 V N 4.464 124.373 119.914 -0.008 0.000 2.347 26 V HA 0.192 4.312 4.120 -0.000 0.000 0.280 26 V C 0.400 176.489 176.094 -0.009 0.000 1.021 26 V CA -0.810 61.484 62.300 -0.010 0.000 0.847 26 V CB 1.172 32.986 31.823 -0.014 0.000 0.990 26 V HN 0.602 nan 8.190 nan 0.000 0.444 27 K N 3.003 123.397 120.400 -0.008 0.000 2.174 27 K HA 0.716 5.036 4.320 -0.000 0.000 0.275 27 K C 0.262 176.857 176.600 -0.010 0.000 1.015 27 K CA -0.060 56.223 56.287 -0.007 0.000 0.933 27 K CB 2.035 34.531 32.500 -0.006 0.000 1.025 27 K HN 0.929 nan 8.250 nan 0.000 0.463 28 G N 1.832 110.626 108.800 -0.009 0.000 2.684 28 G HA2 0.305 4.265 3.960 -0.000 0.000 0.290 28 G HA3 0.305 4.265 3.960 -0.000 0.000 0.290 28 G C -2.433 172.461 174.900 -0.011 0.000 1.425 28 G CA -1.038 44.054 45.100 -0.013 0.000 0.822 28 G HN 0.192 nan 8.290 nan 0.000 0.482 29 P HA -0.142 nan 4.420 nan 0.000 0.220 29 P C 1.254 178.552 177.300 -0.003 0.000 1.142 29 P CA 1.284 64.377 63.100 -0.011 0.000 0.801 29 P CB 0.331 32.019 31.700 -0.020 0.000 0.764 30 K N -2.725 117.674 120.400 -0.002 0.000 2.474 30 K HA 0.426 4.746 4.320 -0.000 0.000 0.202 30 K C 1.119 177.730 176.600 0.017 0.000 1.248 30 K CA 0.685 56.981 56.287 0.015 0.000 0.946 30 K CB 1.075 33.588 32.500 0.022 0.000 1.102 30 K HN 0.171 nan 8.250 nan 0.000 0.541 31 G N 0.936 109.741 108.800 0.008 0.000 2.316 31 G HA2 0.120 4.080 3.960 -0.000 0.000 0.296 31 G HA3 0.120 4.080 3.960 -0.000 0.000 0.296 31 G C -1.948 172.953 174.900 0.003 0.000 1.399 31 G CA -0.745 44.360 45.100 0.009 0.000 0.833 31 G HN -0.050 nan 8.290 nan 0.000 0.565 32 E N -0.119 120.083 120.200 0.003 0.000 2.145 32 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 32 E C -0.609 175.992 176.600 0.001 0.000 0.906 32 E CA -0.675 55.725 56.400 0.000 0.000 0.761 32 E CB 1.071 30.771 29.700 -0.000 0.000 1.116 32 E HN 0.450 nan 8.360 nan 0.000 0.408 33 L N 3.158 124.380 121.223 -0.001 0.000 2.334 33 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 33 L C -0.137 176.732 176.870 -0.002 0.000 1.020 33 L CA -1.139 53.701 54.840 0.000 0.000 0.812 33 L CB 1.623 43.682 42.059 -0.000 0.000 1.264 33 L HN 0.491 nan 8.230 nan 0.000 0.439 34 E N 2.216 122.415 120.200 -0.000 0.000 2.115 34 E HA 0.248 4.598 4.350 -0.000 0.000 0.282 34 E C -0.660 175.939 176.600 -0.002 0.000 0.987 34 E CA -0.339 56.060 56.400 -0.001 0.000 0.797 34 E CB 1.898 31.598 29.700 0.001 0.000 1.086 34 E HN 0.228 nan 8.360 nan 0.000 0.397 35 V N 4.943 124.854 119.914 -0.005 0.000 2.412 35 V HA 0.157 4.277 4.120 -0.000 0.000 0.270 35 V C -1.946 174.144 176.094 -0.006 0.000 1.169 35 V CA -1.594 60.702 62.300 -0.006 0.000 1.319 35 V CB -0.117 31.699 31.823 -0.011 0.000 1.467 35 V HN 0.466 nan 8.190 nan 0.000 0.535 36 P HA -0.019 nan 4.420 nan 0.000 0.266 36 P C -0.464 176.834 177.300 -0.003 0.000 1.180 36 P CA 0.692 63.791 63.100 -0.002 0.000 0.765 36 P CB 1.378 33.079 31.700 0.001 0.000 0.806 37 V N 1.114 121.026 119.914 -0.002 0.000 2.876 37 V HA 0.275 4.395 4.120 -0.000 0.000 0.312 37 V C 0.412 176.508 176.094 0.003 0.000 1.085 37 V CA -0.787 61.512 62.300 -0.002 0.000 0.945 37 V CB 1.919 33.736 31.823 -0.009 0.000 1.017 37 V HN 0.676 nan 8.190 nan 0.000 0.428 38 S N 3.425 119.130 115.700 0.008 0.000 2.531 38 S HA 0.270 4.740 4.470 -0.000 0.000 0.279 38 S C -1.939 172.670 174.600 0.014 0.000 1.305 38 S CA -0.974 57.236 58.200 0.017 0.000 1.058 38 S CB 0.833 64.051 63.200 0.029 0.000 0.899 38 S HN 0.631 nan 8.310 nan 0.000 0.493 39 P HA -0.045 nan 4.420 nan 0.000 0.277 39 P C -0.374 176.933 177.300 0.010 0.000 1.436 39 P CA 0.952 64.060 63.100 0.013 0.000 0.772 39 P CB -0.173 31.538 31.700 0.018 0.000 1.637 40 E N -1.827 118.373 120.200 0.001 0.000 2.404 40 E HA 0.497 4.847 4.350 -0.000 0.000 0.264 40 E C 1.052 177.630 176.600 -0.037 0.000 0.946 40 E CA -0.905 55.476 56.400 -0.032 0.000 0.806 40 E CB 0.545 30.226 29.700 -0.033 0.000 1.334 40 E HN -0.212 nan 8.360 nan 0.000 0.429 41 M N -0.512 119.052 119.600 -0.059 0.000 6.752 41 M HA -0.316 4.164 4.480 -0.000 0.000 0.128 41 M C 0.243 176.530 176.300 -0.022 0.000 0.530 41 M CA 2.316 57.598 55.300 -0.029 0.000 1.209 41 M CB -1.549 31.037 32.600 -0.025 0.000 0.849 41 M HN 0.779 nan 8.290 nan 0.000 0.249 42 R N 0.628 121.117 120.500 -0.020 0.000 2.730 42 R HA 0.043 4.383 4.340 -0.000 0.000 0.290 42 R C -1.051 175.241 176.300 -0.013 0.000 0.964 42 R CA 0.582 56.673 56.100 -0.015 0.000 0.782 42 R CB -1.026 29.266 30.300 -0.013 0.000 2.060 42 R HN 0.988 nan 8.270 nan 0.000 0.503 43 V N 0.570 120.475 119.914 -0.015 0.000 2.815 43 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 43 V C 0.277 176.363 176.094 -0.013 0.000 1.064 43 V CA -0.639 61.653 62.300 -0.015 0.000 0.952 43 V CB 2.447 34.256 31.823 -0.024 0.000 1.020 43 V HN 0.159 nan 8.190 nan 0.000 0.439 44 V N 2.282 122.190 119.914 -0.011 0.000 3.164 44 V HA 0.417 4.537 4.120 -0.000 0.000 0.313 44 V C 1.238 177.325 176.094 -0.010 0.000 1.188 44 V CA -0.079 62.215 62.300 -0.010 0.000 1.058 44 V CB 1.718 33.536 31.823 -0.007 0.000 1.110 44 V HN 0.770 nan 8.190 nan 0.000 0.453 45 V N 0.356 120.265 119.914 -0.009 0.000 2.469 45 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 45 V C 1.332 177.421 176.094 -0.008 0.000 1.064 45 V CA 1.662 63.956 62.300 -0.009 0.000 1.066 45 V CB -1.325 30.494 31.823 -0.008 0.000 0.667 45 V HN 1.161 nan 8.190 nan 0.000 0.461 46 E N 1.621 121.817 120.200 -0.006 0.000 0.985 46 E HA -0.290 4.060 4.350 -0.000 0.000 0.215 46 E C 0.046 176.643 176.600 -0.005 0.000 0.760 46 E CA 1.292 57.689 56.400 -0.005 0.000 0.626 46 E CB -1.274 28.423 29.700 -0.004 0.000 0.985 46 E HN 0.825 nan 8.360 nan 0.000 0.259 47 E N -0.263 119.934 120.200 -0.005 0.000 6.411 47 E HA -0.079 4.271 4.350 -0.000 0.000 0.553 47 E C 0.515 177.111 176.600 -0.006 0.000 1.433 47 E CA 0.315 56.712 56.400 -0.004 0.000 3.002 47 E CB -1.422 28.276 29.700 -0.004 0.000 0.807 47 E HN 0.489 nan 8.360 nan 0.000 0.262 48 G N -0.087 108.710 108.800 -0.006 0.000 2.916 48 G HA2 0.286 4.246 3.960 -0.000 0.000 0.205 48 G HA3 0.286 4.246 3.960 -0.000 0.000 0.205 48 G C 0.396 175.291 174.900 -0.008 0.000 1.163 48 G CA 1.173 46.269 45.100 -0.007 0.000 0.821 48 G HN 0.948 nan 8.290 nan 0.000 0.515 49 V N -4.627 115.282 119.914 -0.008 0.000 3.121 49 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 49 V C -1.242 174.845 176.094 -0.011 0.000 1.492 49 V CA -1.132 61.162 62.300 -0.011 0.000 1.034 49 V CB 1.932 33.749 31.823 -0.010 0.000 1.066 49 V HN -0.104 nan 8.190 nan 0.000 0.472 50 V N 0.834 120.739 119.914 -0.015 0.000 2.686 50 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 50 V C -0.269 175.813 176.094 -0.021 0.000 1.065 50 V CA -0.529 61.761 62.300 -0.017 0.000 0.894 50 V CB 1.884 33.694 31.823 -0.021 0.000 1.004 50 V HN 0.977 nan 8.190 nan 0.000 0.424 51 R N 2.482 122.972 120.500 -0.017 0.000 2.720 51 R HA 0.867 5.207 4.340 -0.000 0.000 0.272 51 R C -1.353 174.930 176.300 -0.029 0.000 0.991 51 R CA -0.819 55.272 56.100 -0.015 0.000 1.010 51 R CB 2.339 32.644 30.300 0.008 0.000 1.141 51 R HN 0.463 nan 8.270 nan 0.000 0.494 52 V N 1.784 121.665 119.914 -0.054 0.000 2.487 52 V HA 0.255 4.374 4.120 -0.000 0.000 0.298 52 V C -0.141 175.959 176.094 0.011 0.000 1.028 52 V CA -0.590 61.657 62.300 -0.090 0.000 0.860 52 V CB 1.644 33.331 31.823 -0.226 0.000 0.991 52 V HN 0.751 nan 8.190 nan 0.000 0.427 53 E N 3.593 123.834 120.200 0.068 0.000 3.029 53 E HA 0.871 5.221 4.350 -0.000 0.000 0.249 53 E C -0.798 175.912 176.600 0.184 0.000 1.089 53 E CA -1.050 55.442 56.400 0.153 0.000 1.089 53 E CB 1.268 30.998 29.700 0.050 0.000 1.428 53 E HN 0.709 nan 8.360 nan 0.000 0.555 54 R N -0.472 120.062 120.500 0.056 0.000 3.971 54 R HA 0.197 4.537 4.340 -0.000 0.000 0.243 54 R C -2.972 173.245 176.300 -0.138 0.000 1.054 54 R CA -1.060 55.006 56.100 -0.058 0.000 1.243 54 R CB -0.408 29.897 30.300 0.008 0.000 1.244 54 R HN 0.250 nan 8.270 nan 0.000 0.547 55 P HA -0.066 nan 4.420 nan 0.000 0.327 55 P C -0.299 176.949 177.300 -0.086 0.000 1.414 55 P CA -0.008 62.992 63.100 -0.167 0.000 0.823 55 P CB -0.200 31.387 31.700 -0.188 0.000 1.899 56 S N -0.888 114.837 115.700 0.043 0.000 2.525 56 S HA -0.136 4.334 4.470 -0.000 0.000 0.282 56 S C 0.413 175.096 174.600 0.138 0.000 1.324 56 S CA 0.217 58.486 58.200 0.115 0.000 1.025 56 S CB -0.520 62.779 63.200 0.166 0.000 0.820 56 S HN 0.354 nan 8.310 nan 0.000 0.514 57 D N 2.183 122.629 120.400 0.077 0.000 2.943 57 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 57 D C 0.104 176.441 176.300 0.061 0.000 1.231 57 D CA -0.001 54.030 54.000 0.053 0.000 0.979 57 D CB 0.061 40.862 40.800 0.003 0.000 1.053 57 D HN 0.620 nan 8.370 nan 0.000 0.504 58 E N -0.077 120.186 120.200 0.104 0.000 2.322 58 E HA 0.209 4.559 4.350 -0.000 0.000 0.257 58 E C 1.133 177.753 176.600 0.033 0.000 1.155 58 E CA -0.683 55.737 56.400 0.034 0.000 0.936 58 E CB 1.555 31.221 29.700 -0.058 0.000 1.130 58 E HN -0.011 nan 8.360 nan 0.000 0.465 59 R N 0.951 121.451 120.500 0.000 0.000 2.066 59 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 59 R C 2.012 178.319 176.300 0.012 0.000 1.131 59 R CA 1.736 57.839 56.100 0.006 0.000 0.955 59 R CB 0.030 30.325 30.300 -0.007 0.000 0.851 59 R HN 0.434 nan 8.270 nan 0.000 0.432 60 R N -1.428 119.057 120.500 -0.024 0.000 2.081 60 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 60 R C 2.313 178.641 176.300 0.046 0.000 1.131 60 R CA 1.859 57.943 56.100 -0.028 0.000 0.960 60 R CB -0.575 29.663 30.300 -0.103 0.000 0.856 60 R HN 0.523 nan 8.270 nan 0.000 0.436 61 H N 0.704 119.783 119.070 0.015 0.000 2.333 61 H HA -0.000 4.556 4.556 0.000 0.000 0.302 61 H C 1.978 177.327 175.328 0.036 0.000 1.075 61 H CA 0.908 56.970 56.048 0.023 0.000 1.348 61 H CB 0.204 29.976 29.762 0.017 0.000 1.393 61 H HN 0.080 nan 8.280 nan 0.000 0.509 62 K N 0.442 120.938 120.400 0.160 0.000 2.173 62 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 62 K C 2.314 178.976 176.600 0.103 0.000 1.046 62 K CA 1.446 57.794 56.287 0.102 0.000 0.929 62 K CB -0.043 32.493 32.500 0.060 0.000 0.720 62 K HN 0.163 nan 8.250 nan 0.000 0.453 63 S N 1.332 117.086 115.700 0.090 0.000 2.374 63 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 63 S C 1.896 176.539 174.600 0.072 0.000 1.037 63 S CA 1.299 59.541 58.200 0.070 0.000 1.024 63 S CB -0.229 63.005 63.200 0.056 0.000 0.861 63 S HN 0.219 nan 8.310 nan 0.000 0.456 64 L N 0.232 121.507 121.223 0.088 0.000 2.068 64 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 64 L C 1.674 178.580 176.870 0.059 0.000 1.076 64 L CA 0.819 55.697 54.840 0.064 0.000 0.753 64 L CB -0.550 41.547 42.059 0.064 0.000 0.910 64 L HN 0.358 nan 8.230 nan 0.000 0.439 65 H N 0.796 119.871 119.070 0.009 0.000 3.981 65 H HA 0.102 4.658 4.556 -0.000 0.000 0.208 65 H C 0.578 175.909 175.328 0.005 0.000 1.611 65 H CA 0.860 56.907 56.048 -0.001 0.000 1.470 65 H CB -0.213 29.544 29.762 -0.008 0.000 1.777 65 H HN 0.385 nan 8.280 nan 0.000 0.727 66 G N 2.562 111.367 108.800 0.008 0.000 4.142 66 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.200 66 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.200 66 G C 0.773 175.669 174.900 -0.006 0.000 0.811 66 G CA 0.191 45.307 45.100 0.026 0.000 0.855 66 G HN 0.445 nan 8.290 nan 0.000 0.455 67 L N 1.718 122.934 121.223 -0.010 0.000 2.189 67 L HA 0.295 4.635 4.340 -0.000 0.000 0.199 67 L C 2.760 179.609 176.870 -0.034 0.000 1.074 67 L CA 3.016 57.849 54.840 -0.011 0.000 0.783 67 L CB -0.408 41.654 42.059 0.004 0.000 0.955 67 L HN 0.184 nan 8.230 nan 0.000 0.460 68 T N -2.822 111.698 114.554 -0.057 0.000 3.014 68 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 68 T C 1.923 176.551 174.700 -0.121 0.000 1.078 68 T CA 0.583 62.638 62.100 -0.075 0.000 1.135 68 T CB -0.433 68.391 68.868 -0.073 0.000 0.895 68 T HN 0.222 nan 8.240 nan 0.000 0.480 69 R N 2.470 122.857 120.500 -0.188 0.000 2.371 69 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 69 R C 0.689 176.920 176.300 -0.116 0.000 1.132 69 R CA 1.435 57.389 56.100 -0.243 0.000 1.027 69 R CB -0.348 29.786 30.300 -0.276 0.000 0.848 69 R HN 0.706 nan 8.270 nan 0.000 0.479 70 T N -5.505 109.001 114.554 -0.080 0.000 2.589 70 T HA 0.229 4.579 4.350 -0.000 0.000 0.261 70 T C 0.543 175.219 174.700 -0.040 0.000 0.936 70 T CA -0.257 61.815 62.100 -0.047 0.000 1.202 70 T CB 0.167 69.017 68.868 -0.029 0.000 1.576 70 T HN -0.037 nan 8.240 nan 0.000 0.464 71 L N -0.792 120.415 121.223 -0.026 0.000 4.373 71 L HA -0.236 4.104 4.340 -0.000 0.000 0.371 71 L C 1.544 178.401 176.870 -0.022 0.000 1.222 71 L CA 2.432 57.260 54.840 -0.020 0.000 2.643 71 L CB -1.711 40.337 42.059 -0.018 0.000 1.094 71 L HN 0.819 nan 8.230 nan 0.000 0.692 72 I N -1.770 118.782 120.570 -0.030 0.000 2.400 72 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 72 I C 2.397 178.496 176.117 -0.029 0.000 1.109 72 I CA 0.990 62.272 61.300 -0.029 0.000 1.425 72 I CB -0.496 37.483 38.000 -0.035 0.000 1.094 72 I HN 0.446 nan 8.210 nan 0.000 0.425 73 A N 1.818 124.618 122.820 -0.034 0.000 1.940 73 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 73 A C 2.025 179.593 177.584 -0.027 0.000 1.176 73 A CA 1.964 53.982 52.037 -0.031 0.000 0.631 73 A CB -0.666 18.314 19.000 -0.033 0.000 0.814 73 A HN 0.464 nan 8.150 nan 0.000 0.446 74 N N 0.464 119.150 118.700 -0.023 0.000 2.250 74 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 74 N C 1.852 177.349 175.510 -0.022 0.000 1.017 74 N CA 1.383 54.421 53.050 -0.020 0.000 0.866 74 N CB -0.582 37.897 38.487 -0.013 0.000 0.985 74 N HN 0.472 nan 8.380 nan 0.000 0.429 75 A N 1.308 124.116 122.820 -0.020 0.000 1.873 75 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 75 A C 2.539 180.109 177.584 -0.024 0.000 1.186 75 A CA 1.124 53.150 52.037 -0.019 0.000 0.616 75 A CB -0.825 18.166 19.000 -0.016 0.000 0.823 75 A HN 0.062 nan 8.150 nan 0.000 0.442 76 V N 0.590 120.488 119.914 -0.026 0.000 2.233 76 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 76 V C 2.191 178.263 176.094 -0.036 0.000 1.050 76 V CA 2.382 64.665 62.300 -0.029 0.000 1.010 76 V CB -0.756 31.051 31.823 -0.028 0.000 0.637 76 V HN 0.546 nan 8.190 nan 0.000 0.444 77 K N 0.386 120.763 120.400 -0.038 0.000 2.574 77 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 77 K C 1.930 178.492 176.600 -0.063 0.000 1.035 77 K CA 0.767 57.025 56.287 -0.049 0.000 0.982 77 K CB -0.378 32.096 32.500 -0.043 0.000 0.795 77 K HN 0.596 nan 8.250 nan 0.000 0.491 78 G N 1.013 109.781 108.800 -0.053 0.000 2.396 78 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 78 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 78 G C 1.539 176.394 174.900 -0.075 0.000 1.166 78 G CA 0.724 45.790 45.100 -0.057 0.000 0.793 78 G HN 0.245 nan 8.290 nan 0.000 0.533 79 V N -1.392 118.486 119.914 -0.059 0.000 2.951 79 V HA 0.100 4.220 4.120 -0.000 0.000 0.255 79 V C 1.951 177.995 176.094 -0.083 0.000 1.088 79 V CA 1.376 63.642 62.300 -0.057 0.000 1.109 79 V CB -0.204 31.599 31.823 -0.032 0.000 0.724 79 V HN 0.138 nan 8.190 nan 0.000 0.471 80 S N 1.204 116.852 115.700 -0.085 0.000 3.009 80 S HA 0.171 4.641 4.470 -0.000 0.000 0.243 80 S C 0.017 174.531 174.600 -0.143 0.000 1.012 80 S CA 0.095 58.241 58.200 -0.090 0.000 1.113 80 S CB -1.291 61.867 63.200 -0.069 0.000 0.827 80 S HN 0.880 nan 8.310 nan 0.000 0.495 81 E N -0.468 119.604 120.200 -0.213 0.000 7.199 81 E HA -0.118 4.232 4.350 -0.000 0.000 0.263 81 E C 0.164 176.537 176.600 -0.377 0.000 1.009 81 E CA 0.330 56.485 56.400 -0.408 0.000 1.473 81 E CB -1.369 28.131 29.700 -0.334 0.000 0.927 81 E HN 0.558 nan 8.360 nan 0.000 0.276 82 G N 1.873 110.412 108.800 -0.435 0.000 5.414 82 G HA2 0.264 4.224 3.960 -0.000 0.000 0.202 82 G HA3 0.264 4.224 3.960 -0.000 0.000 0.202 82 G C 0.222 175.045 174.900 -0.130 0.000 0.727 82 G CA -0.542 44.420 45.100 -0.231 0.000 0.670 82 G HN 0.331 nan 8.290 nan 0.000 0.442 83 Y N 1.883 122.160 120.300 -0.039 0.000 1.978 83 Y HA 0.045 4.595 4.550 -0.000 0.000 0.247 83 Y C 1.969 177.830 175.900 -0.064 0.000 1.102 83 Y CA 1.109 59.175 58.100 -0.056 0.000 1.069 83 Y CB -1.036 37.386 38.460 -0.063 0.000 0.954 83 Y HN 0.371 nan 8.280 nan 0.000 0.488 84 S N -1.390 114.401 115.700 0.152 0.000 3.880 84 S HA -0.241 4.229 4.470 -0.000 0.000 0.639 84 S C 0.012 174.600 174.600 -0.020 0.000 1.856 84 S CA 0.293 58.518 58.200 0.042 0.000 2.023 84 S CB -0.878 62.331 63.200 0.015 0.000 0.328 84 S HN 0.707 nan 8.310 nan 0.000 1.793 85 K N 0.207 120.564 120.400 -0.072 0.000 3.647 85 K HA -0.148 4.172 4.320 -0.000 0.000 0.301 85 K C -0.956 175.547 176.600 -0.162 0.000 1.150 85 K CA 1.028 57.224 56.287 -0.152 0.000 0.892 85 K CB -1.337 31.058 32.500 -0.176 0.000 1.381 85 K HN 0.674 nan 8.250 nan 0.000 0.450 86 E N 3.969 124.086 120.200 -0.138 0.000 2.155 86 E HA 0.337 4.687 4.350 -0.000 0.000 0.264 86 E C -0.616 175.920 176.600 -0.106 0.000 0.886 86 E CA -0.826 55.515 56.400 -0.099 0.000 0.752 86 E CB 1.023 30.694 29.700 -0.048 0.000 1.133 86 E HN 0.348 nan 8.360 nan 0.000 0.414 87 L N 3.187 124.363 121.223 -0.078 0.000 2.296 87 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 87 L C -0.642 176.244 176.870 0.027 0.000 1.023 87 L CA -1.300 53.517 54.840 -0.039 0.000 0.812 87 L CB 0.838 42.875 42.059 -0.037 0.000 1.223 87 L HN 0.330 nan 8.230 nan 0.000 0.421 88 L N 4.070 125.336 121.223 0.071 0.000 2.295 88 L HA 0.333 4.673 4.340 -0.000 0.000 0.285 88 L C 0.714 177.660 176.870 0.128 0.000 1.035 88 L CA -0.211 54.668 54.840 0.065 0.000 0.806 88 L CB 1.076 43.149 42.059 0.023 0.000 1.214 88 L HN 0.533 nan 8.230 nan 0.000 0.426 89 I N 0.339 120.968 120.570 0.099 0.000 2.201 89 I HA 0.201 4.371 4.170 -0.000 0.000 0.233 89 I C 0.281 176.503 176.117 0.174 0.000 1.067 89 I CA 0.229 61.607 61.300 0.130 0.000 1.354 89 I CB -0.657 37.397 38.000 0.090 0.000 1.108 89 I HN 0.465 nan 8.210 nan 0.000 0.411 90 K N 1.048 121.510 120.400 0.103 0.000 6.750 90 K HA 0.088 4.408 4.320 -0.000 0.000 0.600 90 K C -0.039 176.691 176.600 0.217 0.000 2.563 90 K CA 0.896 57.246 56.287 0.106 0.000 2.004 90 K CB -1.498 30.983 32.500 -0.032 0.000 2.501 90 K HN 1.230 nan 8.250 nan 0.000 0.183 91 G N 0.576 109.541 108.800 0.275 0.000 2.350 91 G HA2 0.233 4.193 3.960 -0.000 0.000 0.085 91 G HA3 0.233 4.193 3.960 -0.000 0.000 0.085 91 G C 0.207 175.309 174.900 0.337 0.000 1.159 91 G CA -0.041 45.348 45.100 0.481 0.000 1.146 91 G HN 0.518 nan 8.290 nan 0.000 0.449 92 I N -0.449 120.268 120.570 0.245 0.000 3.351 92 I HA 0.347 4.517 4.170 -0.000 0.000 0.268 92 I C 1.773 177.793 176.117 -0.162 0.000 1.047 92 I CA 0.453 61.744 61.300 -0.014 0.000 1.570 92 I CB 0.655 38.624 38.000 -0.052 0.000 1.877 92 I HN 0.658 nan 8.210 nan 0.000 0.373 93 G N 1.347 109.862 108.800 -0.474 0.000 3.882 93 G HA2 0.376 4.336 3.960 -0.000 0.000 0.283 93 G HA3 0.376 4.336 3.960 -0.000 0.000 0.283 93 G C -1.130 173.514 174.900 -0.427 0.000 1.283 93 G CA 0.177 45.052 45.100 -0.374 0.000 1.402 93 G HN 0.119 nan 8.290 nan 0.000 0.618 94 Y N 0.320 120.654 120.300 0.056 0.000 2.350 94 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 94 Y C 0.506 176.438 175.900 0.053 0.000 0.961 94 Y CA -1.452 56.686 58.100 0.064 0.000 1.100 94 Y CB 1.791 40.300 38.460 0.082 0.000 1.179 94 Y HN 0.441 nan 8.280 nan 0.000 0.454 95 R N 0.954 121.579 120.500 0.208 0.000 2.734 95 R HA 0.996 5.336 4.340 -0.000 0.000 0.271 95 R C -1.777 174.581 176.300 0.097 0.000 1.021 95 R CA -1.336 54.839 56.100 0.126 0.000 0.893 95 R CB 1.577 31.926 30.300 0.082 0.000 1.244 95 R HN 0.631 nan 8.270 nan 0.000 0.464 96 A N 1.327 124.189 122.820 0.070 0.000 2.325 96 A HA 0.780 5.100 4.320 -0.000 0.000 0.333 96 A C -0.682 176.922 177.584 0.033 0.000 1.155 96 A CA -0.810 51.258 52.037 0.050 0.000 0.814 96 A CB 1.422 20.453 19.000 0.052 0.000 1.206 96 A HN 0.817 nan 8.150 nan 0.000 0.482 97 R N 0.555 121.065 120.500 0.018 0.000 2.869 97 R HA 0.779 5.119 4.340 -0.000 0.000 0.263 97 R C -2.317 173.979 176.300 -0.007 0.000 1.066 97 R CA -0.704 55.399 56.100 0.006 0.000 0.960 97 R CB 1.395 31.695 30.300 -0.000 0.000 1.221 97 R HN 0.763 nan 8.270 nan 0.000 0.474 98 L N 2.251 123.466 121.223 -0.013 0.000 2.549 98 L HA 0.315 4.655 4.340 -0.000 0.000 0.260 98 L C -1.694 175.157 176.870 -0.031 0.000 1.109 98 L CA -0.313 54.512 54.840 -0.025 0.000 0.900 98 L CB 1.727 43.787 42.059 0.001 0.000 1.119 98 L HN 0.366 nan 8.230 nan 0.000 0.471 99 V N 5.946 125.831 119.914 -0.048 0.000 2.381 99 V HA 0.575 4.695 4.120 -0.000 0.000 0.257 99 V C 1.544 177.610 176.094 -0.046 0.000 1.057 99 V CA 0.854 63.128 62.300 -0.044 0.000 1.013 99 V CB -0.542 31.250 31.823 -0.051 0.000 1.069 99 V HN 1.064 nan 8.190 nan 0.000 0.484 100 G N 5.543 114.325 108.800 -0.030 0.000 2.565 100 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.295 100 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.295 100 G C 0.879 175.765 174.900 -0.022 0.000 1.165 100 G CA 0.869 45.955 45.100 -0.024 0.000 0.977 100 G HN 0.601 nan 8.290 nan 0.000 0.546 101 R N 0.683 121.166 120.500 -0.028 0.000 2.156 101 R HA 0.540 4.880 4.340 -0.000 0.000 0.207 101 R C 1.850 178.083 176.300 -0.112 0.000 1.040 101 R CA 1.061 57.153 56.100 -0.014 0.000 1.013 101 R CB -0.300 30.009 30.300 0.015 0.000 0.931 101 R HN 0.966 nan 8.270 nan 0.000 0.465 102 A N 1.870 124.601 122.820 -0.148 0.000 2.477 102 A HA 0.308 4.628 4.320 -0.000 0.000 0.246 102 A C 0.087 177.529 177.584 -0.237 0.000 1.078 102 A CA -0.182 51.709 52.037 -0.243 0.000 0.770 102 A CB -0.071 18.830 19.000 -0.165 0.000 1.011 102 A HN 0.428 nan 8.150 nan 0.000 0.494 103 L N -0.213 120.803 121.223 -0.344 0.000 2.304 103 L HA 0.825 5.165 4.340 -0.000 0.000 0.268 103 L C -0.078 176.694 176.870 -0.163 0.000 1.010 103 L CA -0.865 53.845 54.840 -0.217 0.000 0.813 103 L CB 1.535 43.471 42.059 -0.206 0.000 1.315 103 L HN 0.674 nan 8.230 nan 0.000 0.445 104 E N 1.297 121.441 120.200 -0.092 0.000 2.158 104 E HA 0.348 4.698 4.350 -0.000 0.000 0.271 104 E C -1.225 175.351 176.600 -0.041 0.000 0.911 104 E CA -0.777 55.582 56.400 -0.069 0.000 0.767 104 E CB 1.659 31.334 29.700 -0.042 0.000 1.120 104 E HN 0.547 nan 8.360 nan 0.000 0.405 105 L N 5.152 126.343 121.223 -0.054 0.000 2.701 105 L HA 0.170 4.510 4.340 -0.000 0.000 0.237 105 L C 0.129 177.004 176.870 0.008 0.000 1.204 105 L CA -0.120 54.703 54.840 -0.030 0.000 1.109 105 L CB -0.167 41.844 42.059 -0.080 0.000 1.409 105 L HN 0.556 nan 8.230 nan 0.000 0.428 106 T N -0.182 114.409 114.554 0.061 0.000 2.775 106 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 106 T C 0.422 175.271 174.700 0.248 0.000 0.908 106 T CA -0.454 61.718 62.100 0.120 0.000 1.123 106 T CB 0.339 69.266 68.868 0.099 0.000 0.879 106 T HN 0.205 nan 8.240 nan 0.000 0.547 107 V N 0.652 120.759 119.914 0.321 0.000 3.145 107 V HA 0.864 4.984 4.120 -0.000 0.000 0.311 107 V C 1.817 178.281 176.094 0.617 0.000 1.238 107 V CA -0.637 62.004 62.300 0.568 0.000 1.066 107 V CB 0.582 32.613 31.823 0.347 0.000 1.144 107 V HN 0.612 nan 8.190 nan 0.000 0.465 108 G N -0.508 108.755 108.800 0.770 0.000 2.681 108 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 108 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 108 G C 0.390 175.403 174.900 0.188 0.000 1.100 108 G CA 1.314 46.636 45.100 0.370 0.000 0.743 108 G HN 0.535 nan 8.290 nan 0.000 0.612 109 F N 0.888 120.909 119.950 0.118 0.000 2.633 109 F HA 0.147 4.674 4.527 0.000 0.000 0.338 109 F C 2.100 177.933 175.800 0.056 0.000 1.206 109 F CA 0.472 58.515 58.000 0.070 0.000 1.378 109 F CB 0.482 39.524 39.000 0.069 0.000 1.116 109 F HN 0.076 nan 8.300 nan 0.000 0.615 110 S N -1.168 114.656 115.700 0.206 0.000 2.439 110 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 110 S C 0.308 175.009 174.600 0.169 0.000 1.029 110 S CA 0.403 58.657 58.200 0.089 0.000 0.946 110 S CB -0.478 62.686 63.200 -0.059 0.000 0.797 110 S HN 0.665 nan 8.310 nan 0.000 0.504 111 H N 3.061 122.213 119.070 0.136 0.000 2.718 111 H HA 0.379 4.935 4.556 -0.000 0.000 0.295 111 H C -2.567 172.791 175.328 0.051 0.000 1.051 111 H CA -2.404 53.689 56.048 0.076 0.000 1.260 111 H CB 0.968 30.764 29.762 0.056 0.000 1.403 111 H HN 0.319 nan 8.280 nan 0.000 0.488 112 P HA -0.113 nan 4.420 nan 0.000 0.261 112 P C 0.009 177.290 177.300 -0.031 0.000 1.165 112 P CA 0.276 63.405 63.100 0.048 0.000 0.759 112 P CB 0.941 32.663 31.700 0.038 0.000 0.772 113 V N 4.047 123.898 119.914 -0.105 0.000 2.743 113 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 113 V C 0.624 176.642 176.094 -0.128 0.000 1.057 113 V CA -0.397 61.809 62.300 -0.155 0.000 1.006 113 V CB 1.910 33.562 31.823 -0.285 0.000 1.024 113 V HN 0.333 nan 8.190 nan 0.000 0.473 114 V N 3.271 123.107 119.914 -0.130 0.000 2.925 114 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 114 V C -0.553 175.446 176.094 -0.157 0.000 1.104 114 V CA -0.580 61.638 62.300 -0.136 0.000 0.954 114 V CB 2.227 33.981 31.823 -0.115 0.000 1.022 114 V HN 0.602 nan 8.190 nan 0.000 0.427 115 V N 1.483 121.269 119.914 -0.214 0.000 2.919 115 V HA 0.620 4.740 4.120 -0.000 0.000 0.316 115 V C -0.383 175.544 176.094 -0.278 0.000 1.077 115 V CA -0.706 61.448 62.300 -0.243 0.000 0.977 115 V CB 2.157 33.789 31.823 -0.317 0.000 1.039 115 V HN 0.882 nan 8.190 nan 0.000 0.441 116 E N 4.600 124.678 120.200 -0.202 0.000 2.149 116 E HA 0.318 4.668 4.350 -0.000 0.000 0.255 116 E C -2.656 173.881 176.600 -0.105 0.000 0.888 116 E CA -2.308 54.001 56.400 -0.152 0.000 0.742 116 E CB 1.794 31.445 29.700 -0.082 0.000 1.164 116 E HN 0.459 nan 8.360 nan 0.000 0.422 117 P HA 0.104 nan 4.420 nan 0.000 0.259 117 P C -2.421 174.951 177.300 0.120 0.000 1.211 117 P CA -0.943 62.260 63.100 0.172 0.000 0.810 117 P CB -0.231 31.673 31.700 0.339 0.000 0.815 118 P HA -0.036 nan 4.420 nan 0.000 0.264 118 P C 0.303 177.638 177.300 0.058 0.000 1.183 118 P CA 0.214 63.351 63.100 0.063 0.000 0.763 118 P CB 0.566 32.300 31.700 0.057 0.000 0.807 119 E N 2.245 122.467 120.200 0.037 0.000 3.089 119 E HA 0.001 4.351 4.350 -0.000 0.000 0.226 119 E C 0.836 177.454 176.600 0.031 0.000 1.083 119 E CA 0.943 57.362 56.400 0.031 0.000 0.938 119 E CB -1.309 28.403 29.700 0.020 0.000 0.942 119 E HN 0.812 nan 8.360 nan 0.000 0.549 120 G N 4.081 112.901 108.800 0.034 0.000 2.215 120 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.187 120 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.187 120 G C -0.162 174.752 174.900 0.023 0.000 1.039 120 G CA -0.273 44.844 45.100 0.028 0.000 0.771 120 G HN 0.475 nan 8.290 nan 0.000 0.507 121 I N 0.308 120.896 120.570 0.030 0.000 2.841 121 I HA 0.483 4.653 4.170 -0.000 0.000 0.298 121 I C -0.774 175.350 176.117 0.011 0.000 1.304 121 I CA -0.807 60.488 61.300 -0.009 0.000 1.019 121 I CB 2.623 40.612 38.000 -0.017 0.000 1.282 121 I HN -0.009 nan 8.210 nan 0.000 0.432 122 T N 4.625 119.118 114.554 -0.102 0.000 2.812 122 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 122 T C -0.830 173.768 174.700 -0.170 0.000 0.990 122 T CA -0.279 61.784 62.100 -0.063 0.000 0.960 122 T CB 0.655 69.447 68.868 -0.126 0.000 0.948 122 T HN 0.121 nan 8.240 nan 0.000 0.438 123 F N 3.200 123.101 119.950 -0.082 0.000 2.350 123 F HA 0.289 4.816 4.527 -0.000 0.000 0.365 123 F C 0.977 176.732 175.800 -0.076 0.000 1.122 123 F CA -0.925 57.030 58.000 -0.075 0.000 1.139 123 F CB 0.594 39.561 39.000 -0.055 0.000 1.220 123 F HN 0.470 nan 8.300 nan 0.000 0.499 124 E N 2.856 123.043 120.200 -0.021 0.000 2.115 124 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 124 E C -0.731 175.874 176.600 0.009 0.000 0.987 124 E CA -0.563 55.820 56.400 -0.028 0.000 0.797 124 E CB 1.929 31.569 29.700 -0.100 0.000 1.086 124 E HN 0.245 nan 8.360 nan 0.000 0.397 125 V N 5.722 125.653 119.914 0.027 0.000 2.180 125 V HA 0.117 4.237 4.120 -0.000 0.000 0.265 125 V C -1.514 174.589 176.094 0.016 0.000 1.214 125 V CA -1.064 61.255 62.300 0.032 0.000 1.130 125 V CB 0.319 32.167 31.823 0.042 0.000 1.266 125 V HN 0.660 nan 8.190 nan 0.000 0.473 126 P HA 0.102 nan 4.420 nan 0.000 0.269 126 P C 0.122 177.428 177.300 0.010 0.000 1.376 126 P CA 0.697 63.799 63.100 0.004 0.000 0.775 126 P CB 0.481 32.179 31.700 -0.003 0.000 1.345 127 E N -0.117 120.092 120.200 0.016 0.000 2.356 127 E HA 0.063 4.413 4.350 -0.000 0.000 0.279 127 E C -2.843 173.774 176.600 0.028 0.000 1.204 127 E CA -0.854 55.557 56.400 0.019 0.000 0.943 127 E CB 0.540 30.250 29.700 0.017 0.000 1.184 127 E HN -0.183 nan 8.360 nan 0.000 0.420 128 P HA 0.029 nan 4.420 nan 0.000 0.258 128 P C 0.219 177.552 177.300 0.055 0.000 1.559 128 P CA 0.753 63.878 63.100 0.042 0.000 0.855 128 P CB -0.114 31.610 31.700 0.040 0.000 1.594 129 T N -4.703 109.880 114.554 0.048 0.000 3.491 129 T HA 0.122 4.472 4.350 -0.000 0.000 0.284 129 T C 0.764 175.491 174.700 0.044 0.000 0.905 129 T CA -0.266 61.866 62.100 0.054 0.000 1.017 129 T CB 0.298 69.193 68.868 0.045 0.000 1.202 129 T HN 0.005 nan 8.240 nan 0.000 0.518 130 R N 0.689 121.208 120.500 0.031 0.000 2.532 130 R HA 0.700 5.040 4.340 -0.000 0.000 0.272 130 R C -1.620 174.693 176.300 0.022 0.000 1.032 130 R CA -0.462 55.652 56.100 0.022 0.000 1.089 130 R CB 1.456 31.762 30.300 0.011 0.000 1.098 130 R HN 0.180 nan 8.270 nan 0.000 0.526 131 V N 4.404 124.324 119.914 0.009 0.000 2.675 131 V HA 0.301 4.421 4.120 -0.000 0.000 0.266 131 V C -0.435 175.629 176.094 -0.049 0.000 0.974 131 V CA -0.714 61.590 62.300 0.006 0.000 0.890 131 V CB 1.204 33.057 31.823 0.050 0.000 1.055 131 V HN 0.821 nan 8.190 nan 0.000 0.477 132 R N 2.201 122.661 120.500 -0.068 0.000 2.577 132 R HA 0.834 5.174 4.340 -0.000 0.000 0.269 132 R C -0.993 175.184 176.300 -0.205 0.000 1.084 132 R CA -0.595 55.438 56.100 -0.113 0.000 1.163 132 R CB 1.777 32.028 30.300 -0.082 0.000 1.100 132 R HN 0.431 nan 8.270 nan 0.000 0.547 133 V N 0.696 120.454 119.914 -0.260 0.000 2.624 133 V HA 0.081 4.201 4.120 -0.000 0.000 0.294 133 V C -0.230 175.675 176.094 -0.314 0.000 1.077 133 V CA -0.973 61.081 62.300 -0.410 0.000 0.905 133 V CB 1.630 33.049 31.823 -0.674 0.000 1.025 133 V HN 0.810 nan 8.190 nan 0.000 0.440 134 S N 2.866 118.334 115.700 -0.387 0.000 2.715 134 S HA 0.182 4.652 4.470 -0.000 0.000 0.318 134 S C 0.896 175.482 174.600 -0.023 0.000 1.242 134 S CA 0.905 58.878 58.200 -0.380 0.000 1.044 134 S CB 0.407 63.298 63.200 -0.515 0.000 0.760 134 S HN 1.220 nan 8.310 nan 0.000 0.501 135 G N 3.159 112.127 108.800 0.279 0.000 3.986 135 G HA2 0.425 4.385 3.960 -0.000 0.000 0.343 135 G HA3 0.425 4.385 3.960 -0.000 0.000 0.343 135 G C 0.727 175.714 174.900 0.145 0.000 1.413 135 G CA -0.561 44.626 45.100 0.144 0.000 1.143 135 G HN 0.750 nan 8.290 nan 0.000 0.488 136 I N 0.402 121.045 120.570 0.121 0.000 2.264 136 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 136 I C 2.023 178.160 176.117 0.033 0.000 1.111 136 I CA 1.557 62.904 61.300 0.079 0.000 1.382 136 I CB 0.149 38.184 38.000 0.057 0.000 1.060 136 I HN 0.471 nan 8.210 nan 0.000 0.418 137 D N -0.841 119.575 120.400 0.027 0.000 2.626 137 D HA 0.028 4.668 4.640 -0.000 0.000 0.260 137 D C 1.659 177.962 176.300 0.006 0.000 1.281 137 D CA 0.582 54.588 54.000 0.011 0.000 1.098 137 D CB 0.500 41.306 40.800 0.010 0.000 0.923 137 D HN 0.044 nan 8.370 nan 0.000 0.233 138 K N -2.390 118.013 120.400 0.006 0.000 2.258 138 K HA -0.183 4.137 4.320 -0.000 0.000 0.195 138 K C 1.513 178.116 176.600 0.005 0.000 2.681 138 K CA 0.722 57.011 56.287 0.004 0.000 1.327 138 K CB -1.015 31.485 32.500 0.001 0.000 2.938 138 K HN 0.144 nan 8.250 nan 0.000 0.355 139 Q N 2.559 122.364 119.800 0.007 0.000 1.975 139 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 139 Q C 1.559 177.566 176.000 0.012 0.000 0.990 139 Q CA 2.694 58.505 55.803 0.012 0.000 0.845 139 Q CB -0.402 28.342 28.738 0.011 0.000 0.913 139 Q HN 0.364 nan 8.270 nan 0.000 0.420 140 K N -0.258 120.147 120.400 0.010 0.000 2.574 140 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 140 K C 0.961 177.562 176.600 0.003 0.000 1.035 140 K CA 0.778 57.071 56.287 0.011 0.000 0.982 140 K CB 0.178 32.685 32.500 0.012 0.000 0.795 140 K HN 0.241 nan 8.250 nan 0.000 0.491 141 V N -0.773 119.137 119.914 -0.007 0.000 2.484 141 V HA 0.033 4.153 4.120 -0.000 0.000 0.236 141 V C 2.310 178.382 176.094 -0.036 0.000 1.062 141 V CA 1.431 63.711 62.300 -0.034 0.000 1.081 141 V CB -0.821 30.981 31.823 -0.035 0.000 0.751 141 V HN 0.416 nan 8.190 nan 0.000 0.484 142 G N 0.017 108.808 108.800 -0.014 0.000 2.499 142 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.221 142 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.221 142 G C 1.499 176.415 174.900 0.026 0.000 1.109 142 G CA 1.336 46.437 45.100 0.003 0.000 0.749 142 G HN 0.520 nan 8.290 nan 0.000 0.568 143 Q N 0.330 120.143 119.800 0.023 0.000 2.079 143 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 143 Q C 2.464 178.484 176.000 0.034 0.000 0.974 143 Q CA 1.788 57.611 55.803 0.033 0.000 0.840 143 Q CB -0.474 28.281 28.738 0.028 0.000 0.898 143 Q HN 0.261 nan 8.270 nan 0.000 0.430 144 V N 0.803 120.729 119.914 0.020 0.000 2.407 144 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 144 V C 2.331 178.440 176.094 0.026 0.000 1.041 144 V CA 1.359 63.684 62.300 0.043 0.000 1.040 144 V CB -1.200 30.655 31.823 0.052 0.000 0.671 144 V HN 0.506 nan 8.190 nan 0.000 0.455 145 A N 0.349 123.140 122.820 -0.048 0.000 1.948 145 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 145 A C 2.406 179.954 177.584 -0.060 0.000 1.177 145 A CA 2.414 54.381 52.037 -0.116 0.000 0.636 145 A CB -0.797 18.062 19.000 -0.235 0.000 0.815 145 A HN 0.576 nan 8.150 nan 0.000 0.449 146 A N 0.469 123.299 122.820 0.017 0.000 1.834 146 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 146 A C 1.876 179.507 177.584 0.078 0.000 1.203 146 A CA 1.757 53.858 52.037 0.105 0.000 0.621 146 A CB -1.168 17.904 19.000 0.119 0.000 0.841 146 A HN 0.736 nan 8.150 nan 0.000 0.446 147 N N 0.047 118.784 118.700 0.062 0.000 2.049 147 N HA -0.202 4.538 4.740 -0.000 0.000 0.198 147 N C 1.526 177.064 175.510 0.047 0.000 1.030 147 N CA 1.634 54.715 53.050 0.051 0.000 0.870 147 N CB -0.474 38.043 38.487 0.049 0.000 1.045 147 N HN 0.389 nan 8.380 nan 0.000 0.434 148 I N 1.378 121.988 120.570 0.067 0.000 2.567 148 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 148 I C 2.468 178.612 176.117 0.045 0.000 1.184 148 I CA 1.189 62.531 61.300 0.070 0.000 1.451 148 I CB -0.968 37.127 38.000 0.158 0.000 1.089 148 I HN 0.318 nan 8.210 nan 0.000 0.441 149 R N 1.748 122.278 120.500 0.050 0.000 2.105 149 R HA 0.169 4.508 4.340 -0.000 0.000 0.214 149 R C 2.376 178.705 176.300 0.049 0.000 1.091 149 R CA 1.124 57.260 56.100 0.060 0.000 1.007 149 R CB -0.688 29.685 30.300 0.122 0.000 0.912 149 R HN 0.041 nan 8.270 nan 0.000 0.450 150 A N 2.288 125.141 122.820 0.056 0.000 1.958 150 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 150 A C 2.075 179.685 177.584 0.044 0.000 1.178 150 A CA 1.824 53.886 52.037 0.043 0.000 0.642 150 A CB -0.710 18.315 19.000 0.043 0.000 0.816 150 A HN 0.389 nan 8.150 nan 0.000 0.453 151 I N -1.408 119.180 120.570 0.030 0.000 2.285 151 I HA -0.196 3.974 4.170 -0.000 0.000 0.253 151 I C 0.844 177.041 176.117 0.134 0.000 1.104 151 I CA 1.476 62.785 61.300 0.015 0.000 1.372 151 I CB -1.065 36.895 38.000 -0.066 0.000 1.057 151 I HN 0.223 nan 8.210 nan 0.000 0.431 152 R N 1.404 121.961 120.500 0.096 0.000 3.101 152 R HA 0.107 4.447 4.340 -0.000 0.000 0.242 152 R C -0.213 176.072 176.300 -0.025 0.000 1.831 152 R CA -0.577 55.581 56.100 0.097 0.000 1.321 152 R CB 1.134 31.482 30.300 0.080 0.000 1.512 152 R HN 0.216 nan 8.270 nan 0.000 0.568 153 K N 1.311 121.691 120.400 -0.033 0.000 2.402 153 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 153 K C -2.192 174.297 176.600 -0.184 0.000 0.978 153 K CA -0.529 55.697 56.287 -0.102 0.000 0.913 153 K CB -0.052 32.401 32.500 -0.079 0.000 0.954 153 K HN 0.027 nan 8.250 nan 0.000 0.511 154 P HA 0.145 nan 4.420 nan 0.000 0.329 154 P C -0.725 176.434 177.300 -0.234 0.000 1.319 154 P CA -0.327 62.535 63.100 -0.398 0.000 0.742 154 P CB 0.332 31.614 31.700 -0.697 0.000 1.564 155 S N -3.198 112.366 115.700 -0.225 0.000 3.386 155 S HA 0.197 4.667 4.470 -0.000 0.000 0.810 155 S C -0.746 173.823 174.600 -0.053 0.000 1.062 155 S CA 0.059 58.143 58.200 -0.194 0.000 1.151 155 S CB -1.569 61.517 63.200 -0.190 0.000 0.758 155 S HN 0.984 nan 8.310 nan 0.000 0.308 156 A N 2.542 125.366 122.820 0.007 0.000 2.193 156 A HA 0.414 4.734 4.320 -0.000 0.000 0.226 156 A C 0.041 177.753 177.584 0.212 0.000 2.873 156 A CA 0.889 52.983 52.037 0.094 0.000 1.847 156 A CB -1.140 17.928 19.000 0.113 0.000 0.227 156 A HN 2.298 nan 8.150 nan 0.000 0.761 157 Y N 0.402 120.696 120.300 -0.010 0.000 4.798 157 Y HA -0.248 4.302 4.550 -0.000 0.000 0.237 157 Y C 0.080 176.095 175.900 0.192 0.000 1.017 157 Y CA 2.313 60.450 58.100 0.062 0.000 2.010 157 Y CB -2.335 36.172 38.460 0.078 0.000 1.582 157 Y HN 1.254 nan 8.280 nan 0.000 0.621 158 H N -1.725 117.479 119.070 0.223 0.000 3.219 158 H HA 0.178 4.734 4.556 -0.000 0.000 0.336 158 H C 0.504 175.926 175.328 0.157 0.000 1.307 158 H CA 0.790 56.943 56.048 0.175 0.000 1.958 158 H CB -0.751 29.108 29.762 0.161 0.000 2.099 158 H HN 0.259 nan 8.280 nan 0.000 0.465 159 E N 1.588 121.961 120.200 0.289 0.000 2.168 159 E HA -0.020 4.330 4.350 -0.000 0.000 0.280 159 E C -0.943 175.830 176.600 0.288 0.000 1.071 159 E CA 1.151 57.695 56.400 0.239 0.000 2.174 159 E CB -0.510 29.296 29.700 0.176 0.000 2.645 159 E HN 0.508 nan 8.360 nan 0.000 1.134 160 K N 0.846 121.385 120.400 0.231 0.000 2.155 160 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 160 K C 0.722 177.386 176.600 0.107 0.000 1.040 160 K CA -0.268 56.139 56.287 0.199 0.000 0.912 160 K CB 0.776 33.397 32.500 0.201 0.000 1.137 160 K HN 0.691 nan 8.250 nan 0.000 0.498 161 G N -0.386 108.370 108.800 -0.074 0.000 2.250 161 G HA2 0.059 4.019 3.960 -0.000 0.000 0.252 161 G HA3 0.059 4.019 3.960 -0.000 0.000 0.252 161 G C -1.470 173.404 174.900 -0.043 0.000 1.325 161 G CA -0.939 44.069 45.100 -0.152 0.000 1.091 161 G HN 0.472 nan 8.290 nan 0.000 0.476 162 I N 1.359 121.889 120.570 -0.067 0.000 2.602 162 I HA 0.271 4.441 4.170 -0.000 0.000 0.274 162 I C -0.488 175.710 176.117 0.137 0.000 1.191 162 I CA -0.615 60.753 61.300 0.113 0.000 1.068 162 I CB 0.918 38.940 38.000 0.036 0.000 1.274 162 I HN 0.472 nan 8.210 nan 0.000 0.485 163 Y N 3.752 124.110 120.300 0.098 0.000 2.677 163 Y HA 0.304 4.854 4.550 -0.000 0.000 0.428 163 Y C 0.815 176.905 175.900 0.316 0.000 1.390 163 Y CA 0.089 58.300 58.100 0.183 0.000 1.815 163 Y CB 0.006 38.544 38.460 0.129 0.000 1.738 163 Y HN 0.294 nan 8.280 nan 0.000 0.662 164 Y N -2.088 118.346 120.300 0.224 0.000 2.817 164 Y HA 0.502 5.052 4.550 -0.000 0.000 0.257 164 Y C 1.143 177.094 175.900 0.085 0.000 1.055 164 Y CA 0.594 58.763 58.100 0.115 0.000 1.319 164 Y CB 0.182 38.693 38.460 0.084 0.000 1.481 164 Y HN 0.490 nan 8.280 nan 0.000 0.471 165 A N -1.132 121.852 122.820 0.274 0.000 2.397 165 A HA 0.283 4.603 4.320 -0.000 0.000 0.221 165 A C 1.204 178.863 177.584 0.125 0.000 2.888 165 A CA 0.331 52.451 52.037 0.139 0.000 1.593 165 A CB -1.548 17.516 19.000 0.107 0.000 0.163 165 A HN 0.417 nan 8.150 nan 0.000 0.568 166 G N 0.224 109.124 108.800 0.167 0.000 2.751 166 G HA2 0.436 4.396 3.960 -0.000 0.000 0.142 166 G HA3 0.436 4.396 3.960 -0.000 0.000 0.142 166 G C 0.105 175.063 174.900 0.097 0.000 1.783 166 G CA 0.682 45.849 45.100 0.112 0.000 1.018 166 G HN 0.505 nan 8.290 nan 0.000 0.474 167 E N 0.010 120.278 120.200 0.114 0.000 2.321 167 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 167 E C -2.701 173.996 176.600 0.162 0.000 0.910 167 E CA -1.282 55.176 56.400 0.098 0.000 0.770 167 E CB 2.844 32.575 29.700 0.051 0.000 1.225 167 E HN 0.312 nan 8.360 nan 0.000 0.417 168 P HA 0.107 nan 4.420 nan 0.000 0.226 168 P C -0.175 177.029 177.300 -0.161 0.000 1.832 168 P CA -0.343 62.945 63.100 0.314 0.000 1.092 168 P CB 0.312 32.292 31.700 0.467 0.000 1.873 169 V N 6.113 125.973 119.914 -0.089 0.000 2.459 169 V HA -0.139 3.981 4.120 -0.000 0.000 0.255 169 V C 2.079 177.839 176.094 -0.555 0.000 1.015 169 V CA 0.078 62.250 62.300 -0.213 0.000 1.163 169 V CB -0.624 31.197 31.823 -0.004 0.000 1.109 169 V HN 0.590 nan 8.190 nan 0.000 0.473 170 R N 3.623 123.768 120.500 -0.591 0.000 2.506 170 R HA -0.273 4.067 4.340 -0.000 0.000 0.216 170 R C 0.269 176.593 176.300 0.039 0.000 0.900 170 R CA 3.123 58.994 56.100 -0.382 0.000 0.778 170 R CB -1.910 28.308 30.300 -0.135 0.000 0.885 170 R HN 1.670 nan 8.270 nan 0.000 0.408 171 L N 0.000 121.343 121.223 0.200 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502