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 2gjd_1_C DATA FIRST_RESID 3 DATA SEQUENCE SLCLQRLQEE RKKWRKDHPF GFYAKPVKKA DGSMDLQKWE AGIPGKEGTN DATA SEQUENCE WAGGVYPITV EYPNEYPSKP PKVKFPAGFY HPNVYPSGTI CLSILNEDQD DATA SEQUENCE WRPAITLKQI VLGVQDLLDS PNPNSPAQEP AWRSFSRNKA EYDKKVLLQA DATA SEQUENCE KQYSK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.615 174.600 0.026 0.000 1.055 3 S CA 0.000 58.215 58.200 0.024 0.000 1.107 3 S CB 0.000 63.219 63.200 0.031 0.000 0.593 4 L N 4.834 126.069 121.223 0.020 0.000 2.056 4 L HA 0.140 4.481 4.340 0.001 0.000 0.207 4 L C 2.695 179.580 176.870 0.025 0.000 1.078 4 L CA 2.687 57.534 54.840 0.011 0.000 0.749 4 L CB -1.173 40.883 42.059 -0.005 0.000 0.901 4 L HN 0.982 nan 8.230 nan 0.000 0.433 5 C N -0.144 119.188 119.300 0.052 0.000 2.367 5 C HA -0.242 4.218 4.460 0.001 0.000 0.276 5 C C 2.747 177.812 174.990 0.125 0.000 1.195 5 C CA 1.662 60.757 59.018 0.128 0.000 1.756 5 C CB -1.189 26.641 27.740 0.150 0.000 2.046 5 C HN 0.628 nan 8.230 nan 0.000 0.453 6 L N 0.209 121.479 121.223 0.078 0.000 2.156 6 L HA -0.107 4.233 4.340 0.001 0.000 0.208 6 L C 2.929 179.832 176.870 0.055 0.000 1.095 6 L CA 1.267 56.143 54.840 0.060 0.000 0.770 6 L CB -1.039 41.047 42.059 0.045 0.000 0.914 6 L HN 0.471 nan 8.230 nan 0.000 0.439 7 Q N 0.842 120.670 119.800 0.047 0.000 2.050 7 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 7 Q C 2.299 178.330 176.000 0.052 0.000 0.980 7 Q CA 1.671 57.499 55.803 0.041 0.000 0.840 7 Q CB -0.107 28.647 28.738 0.027 0.000 0.898 7 Q HN 0.234 nan 8.270 nan 0.000 0.424 8 R N 0.376 120.910 120.500 0.056 0.000 2.091 8 R HA -0.056 4.285 4.340 0.001 0.000 0.238 8 R C 2.387 178.756 176.300 0.116 0.000 1.136 8 R CA 1.320 57.463 56.100 0.072 0.000 0.959 8 R CB -0.776 29.544 30.300 0.032 0.000 0.856 8 R HN 0.322 nan 8.270 nan 0.000 0.437 9 L N 0.185 121.473 121.223 0.107 0.000 2.056 9 L HA -0.181 4.160 4.340 0.001 0.000 0.207 9 L C 2.536 179.506 176.870 0.167 0.000 1.078 9 L CA 1.217 56.095 54.840 0.064 0.000 0.749 9 L CB -0.540 41.505 42.059 -0.022 0.000 0.901 9 L HN 0.249 nan 8.230 nan 0.000 0.433 10 Q N 0.286 120.154 119.800 0.114 0.000 2.077 10 Q HA -0.274 4.067 4.340 0.001 0.000 0.206 10 Q C 2.059 178.131 176.000 0.120 0.000 0.989 10 Q CA 1.854 57.717 55.803 0.100 0.000 0.853 10 Q CB -0.358 28.416 28.738 0.061 0.000 0.907 10 Q HN 0.607 nan 8.270 nan 0.000 0.418 11 E N 0.323 120.587 120.200 0.106 0.000 2.110 11 E HA -0.170 4.181 4.350 0.001 0.000 0.193 11 E C 1.976 178.667 176.600 0.152 0.000 0.988 11 E CA 0.701 57.166 56.400 0.107 0.000 0.804 11 E CB 0.061 29.808 29.700 0.078 0.000 0.745 11 E HN 0.326 nan 8.360 nan 0.000 0.458 12 E N 0.530 120.835 120.200 0.175 0.000 2.106 12 E HA -0.168 4.183 4.350 0.001 0.000 0.192 12 E C 2.060 178.892 176.600 0.386 0.000 0.984 12 E CA 0.603 57.129 56.400 0.211 0.000 0.806 12 E CB -0.093 29.648 29.700 0.068 0.000 0.750 12 E HN 0.187 nan 8.360 nan 0.000 0.458 13 R N 1.393 122.161 120.500 0.447 0.000 2.061 13 R HA -0.094 4.246 4.340 0.001 0.000 0.230 13 R C 2.188 178.663 176.300 0.290 0.000 1.140 13 R CA 1.450 57.809 56.100 0.431 0.000 0.940 13 R CB 0.036 30.443 30.300 0.178 0.000 0.839 13 R HN -0.051 nan 8.270 nan 0.000 0.429 14 K N 0.428 120.944 120.400 0.194 0.000 2.152 14 K HA -0.189 4.131 4.320 0.001 0.000 0.206 14 K C 2.163 178.866 176.600 0.171 0.000 1.048 14 K CA 1.598 57.973 56.287 0.148 0.000 0.933 14 K CB -0.061 32.500 32.500 0.101 0.000 0.721 14 K HN 0.162 nan 8.250 nan 0.000 0.447 15 K N 0.549 121.070 120.400 0.202 0.000 1.991 15 K HA -0.177 4.143 4.320 0.001 0.000 0.207 15 K C 1.977 178.724 176.600 0.245 0.000 1.045 15 K CA 1.075 57.474 56.287 0.187 0.000 0.937 15 K CB -0.260 32.343 32.500 0.172 0.000 0.720 15 K HN 0.306 nan 8.250 nan 0.000 0.438 16 W N 2.457 123.853 121.300 0.160 0.000 2.308 16 W HA -0.227 4.434 4.660 0.002 0.000 0.301 16 W C 1.222 177.883 176.519 0.237 0.000 1.220 16 W CA 1.559 59.017 57.345 0.188 0.000 1.240 16 W CB -0.123 29.467 29.460 0.217 0.000 1.142 16 W HN 0.136 nan 8.180 nan 0.000 0.521 17 R N 0.246 120.948 120.500 0.337 0.000 2.339 17 R HA -0.098 4.242 4.340 0.001 0.000 0.199 17 R C 1.922 178.314 176.300 0.152 0.000 1.018 17 R CA 1.027 57.271 56.100 0.241 0.000 1.036 17 R CB -0.132 30.294 30.300 0.208 0.000 0.899 17 R HN 0.209 nan 8.270 nan 0.000 0.473 18 K N -0.407 120.056 120.400 0.105 0.000 2.443 18 K HA -0.012 4.309 4.320 0.001 0.000 0.200 18 K C 0.485 177.059 176.600 -0.044 0.000 1.278 18 K CA 0.358 56.666 56.287 0.035 0.000 0.925 18 K CB 0.799 33.321 32.500 0.037 0.000 1.225 18 K HN -0.142 nan 8.250 nan 0.000 0.514 19 D N 1.379 121.736 120.400 -0.072 0.000 2.720 19 D HA 0.017 4.658 4.640 0.001 0.000 0.285 19 D C -0.919 175.226 176.300 -0.258 0.000 1.359 19 D CA -0.382 53.533 54.000 -0.141 0.000 0.818 19 D CB 0.106 40.865 40.800 -0.068 0.000 1.108 19 D HN 0.371 nan 8.370 nan 0.000 0.474 20 H N -0.623 118.152 119.070 -0.491 0.000 2.505 20 H HA 0.512 5.068 4.556 0.001 0.000 0.351 20 H C -2.416 172.601 175.328 -0.518 0.000 1.151 20 H CA -1.666 53.875 56.048 -0.844 0.000 1.339 20 H CB -0.095 28.465 29.762 -2.004 0.000 1.483 20 H HN -0.149 nan 8.280 nan 0.000 0.558 21 P HA -0.057 nan 4.420 nan 0.000 0.265 21 P C -0.451 176.883 177.300 0.057 0.000 1.187 21 P CA 0.073 63.016 63.100 -0.262 0.000 0.766 21 P CB 0.097 31.343 31.700 -0.757 0.000 0.820 22 F N 2.133 122.118 119.950 0.058 0.000 2.495 22 F HA 0.379 4.907 4.527 0.001 0.000 0.365 22 F C 1.501 177.508 175.800 0.345 0.000 1.090 22 F CA 1.583 59.660 58.000 0.128 0.000 1.235 22 F CB 0.060 39.097 39.000 0.061 0.000 1.119 22 F HN 0.641 nan 8.300 nan 0.000 0.562 23 G N 3.966 112.451 108.800 -0.525 0.000 2.195 23 G HA2 -0.286 3.674 3.960 0.001 0.000 0.246 23 G HA3 -0.286 3.674 3.960 0.001 0.000 0.246 23 G C -0.089 174.825 174.900 0.023 0.000 0.984 23 G CA -0.120 44.809 45.100 -0.286 0.000 0.633 23 G HN 0.545 nan 8.290 nan 0.000 0.525 24 F N 0.587 120.592 119.950 0.092 0.000 2.403 24 F HA 0.757 5.285 4.527 0.000 0.000 0.326 24 F C 0.562 176.582 175.800 0.367 0.000 1.081 24 F CA -0.796 57.334 58.000 0.217 0.000 1.041 24 F CB 1.015 40.226 39.000 0.351 0.000 1.234 24 F HN 0.307 nan 8.300 nan 0.000 0.503 25 Y N -0.364 120.221 120.300 0.475 0.000 2.581 25 Y HA 0.903 5.453 4.550 0.000 0.000 0.345 25 Y C -1.341 174.710 175.900 0.251 0.000 1.036 25 Y CA -2.079 56.255 58.100 0.390 0.000 1.042 25 Y CB 1.413 39.979 38.460 0.176 0.000 1.289 25 Y HN 0.778 nan 8.280 nan 0.000 0.471 26 A N 2.518 125.479 122.820 0.235 0.000 2.555 26 A HA 0.743 5.064 4.320 0.001 0.000 0.297 26 A C -1.740 175.813 177.584 -0.052 0.000 1.060 26 A CA -0.872 51.062 52.037 -0.171 0.000 0.710 26 A CB 1.887 20.319 19.000 -0.946 0.000 1.282 26 A HN 0.848 nan 8.150 nan 0.000 0.399 27 K N 2.069 122.456 120.400 -0.022 0.000 2.557 27 K HA 0.555 4.875 4.320 0.001 0.000 0.257 27 K C -3.189 173.083 176.600 -0.548 0.000 0.933 27 K CA -1.742 54.340 56.287 -0.342 0.000 0.820 27 K CB 2.619 35.036 32.500 -0.138 0.000 1.330 27 K HN 0.407 nan 8.250 nan 0.000 0.432 28 P HA -0.074 nan 4.420 nan 0.000 0.267 28 P C -0.541 176.559 177.300 -0.334 0.000 1.200 28 P CA -0.477 62.113 63.100 -0.850 0.000 0.772 28 P CB 0.441 31.649 31.700 -0.820 0.000 0.855 29 V N 0.365 120.180 119.914 -0.164 0.000 2.881 29 V HA 0.353 4.474 4.120 0.001 0.000 0.303 29 V C 0.187 176.230 176.094 -0.085 0.000 1.070 29 V CA -0.572 61.679 62.300 -0.082 0.000 1.074 29 V CB 0.349 32.159 31.823 -0.022 0.000 1.012 29 V HN 0.230 nan 8.190 nan 0.000 0.482 30 K N 3.044 123.406 120.400 -0.063 0.000 2.205 30 K HA 0.447 4.767 4.320 0.001 0.000 0.279 30 K C -0.152 176.428 176.600 -0.034 0.000 1.027 30 K CA -0.283 55.971 56.287 -0.054 0.000 0.932 30 K CB 1.292 33.763 32.500 -0.048 0.000 1.032 30 K HN 0.763 nan 8.250 nan 0.000 0.466 31 K N 0.488 120.869 120.400 -0.031 0.000 2.155 31 K HA 0.275 4.596 4.320 0.001 0.000 0.237 31 K C 1.347 177.937 176.600 -0.017 0.000 1.040 31 K CA -0.276 55.999 56.287 -0.020 0.000 0.912 31 K CB 0.420 32.909 32.500 -0.017 0.000 1.137 31 K HN 0.566 nan 8.250 nan 0.000 0.498 32 A N 1.332 124.146 122.820 -0.012 0.000 2.024 32 A HA -0.167 4.153 4.320 0.001 0.000 0.220 32 A C 1.149 178.727 177.584 -0.011 0.000 1.164 32 A CA 2.109 54.140 52.037 -0.010 0.000 0.643 32 A CB -0.619 18.377 19.000 -0.006 0.000 0.806 32 A HN 0.825 nan 8.150 nan 0.000 0.451 33 D N -2.470 117.922 120.400 -0.012 0.000 2.358 33 D HA 0.308 4.948 4.640 0.001 0.000 0.224 33 D C 1.109 177.399 176.300 -0.017 0.000 1.123 33 D CA 0.587 54.579 54.000 -0.013 0.000 0.833 33 D CB -0.679 40.114 40.800 -0.011 0.000 0.946 33 D HN 0.637 nan 8.370 nan 0.000 0.505 34 G N 0.596 109.384 108.800 -0.021 0.000 2.189 34 G HA2 -0.346 3.614 3.960 0.001 0.000 0.267 34 G HA3 -0.346 3.614 3.960 0.001 0.000 0.267 34 G C 0.555 175.435 174.900 -0.034 0.000 0.975 34 G CA 0.800 45.885 45.100 -0.026 0.000 0.644 34 G HN 0.864 nan 8.290 nan 0.000 0.537 35 S N -0.373 115.309 115.700 -0.031 0.000 2.600 35 S HA 0.688 5.158 4.470 0.001 0.000 0.265 35 S C 0.568 175.136 174.600 -0.052 0.000 1.325 35 S CA -0.257 57.920 58.200 -0.037 0.000 1.002 35 S CB 1.006 64.189 63.200 -0.027 0.000 0.921 35 S HN 0.385 nan 8.310 nan 0.000 0.554 36 M N 1.777 121.336 119.600 -0.067 0.000 2.249 36 M HA 0.238 4.718 4.480 0.001 0.000 0.351 36 M C -0.317 175.938 176.300 -0.075 0.000 1.180 36 M CA -0.410 54.830 55.300 -0.101 0.000 1.127 36 M CB 0.811 33.321 32.600 -0.151 0.000 1.546 36 M HN 0.703 nan 8.290 nan 0.000 0.461 37 D N 3.369 123.724 120.400 -0.074 0.000 2.441 37 D HA 0.179 4.819 4.640 0.001 0.000 0.221 37 D C 0.752 177.041 176.300 -0.018 0.000 1.156 37 D CA -0.013 53.971 54.000 -0.026 0.000 0.896 37 D CB 0.451 41.249 40.800 -0.003 0.000 1.028 37 D HN 0.595 nan 8.370 nan 0.000 0.509 38 L N 2.389 123.614 121.223 0.004 0.000 2.187 38 L HA -0.166 4.175 4.340 0.001 0.000 0.213 38 L C 1.940 178.960 176.870 0.250 0.000 1.100 38 L CA 0.999 55.883 54.840 0.073 0.000 0.765 38 L CB -0.118 41.975 42.059 0.056 0.000 0.904 38 L HN 0.435 nan 8.230 nan 0.000 0.437 39 Q N -0.426 119.488 119.800 0.189 0.000 2.360 39 Q HA 0.053 4.393 4.340 0.001 0.000 0.202 39 Q C 0.285 176.483 176.000 0.331 0.000 0.915 39 Q CA 0.208 56.157 55.803 0.244 0.000 0.943 39 Q CB 0.494 29.313 28.738 0.135 0.000 1.064 39 Q HN 0.189 nan 8.270 nan 0.000 0.511 40 K N 0.193 120.805 120.400 0.353 0.000 2.637 40 K HA 0.235 4.556 4.320 0.001 0.000 0.248 40 K C -2.031 174.788 176.600 0.366 0.000 0.971 40 K CA -0.427 56.020 56.287 0.268 0.000 0.858 40 K CB 1.009 33.572 32.500 0.104 0.000 1.170 40 K HN -0.128 nan 8.250 nan 0.000 0.443 41 W N 1.827 123.110 121.300 -0.028 0.000 2.647 41 W HA 0.439 5.099 4.660 -0.001 0.000 0.353 41 W C -0.223 176.240 176.519 -0.094 0.000 1.080 41 W CA -0.687 56.624 57.345 -0.057 0.000 1.208 41 W CB 1.222 30.640 29.460 -0.070 0.000 1.396 41 W HN 0.441 nan 8.180 nan 0.000 0.573 42 E N 1.025 121.325 120.200 0.166 0.000 2.171 42 E HA 0.723 5.073 4.350 0.001 0.000 0.271 42 E C -0.580 176.075 176.600 0.093 0.000 0.916 42 E CA -0.606 55.857 56.400 0.105 0.000 0.774 42 E CB 1.833 31.607 29.700 0.123 0.000 1.128 42 E HN 0.423 nan 8.360 nan 0.000 0.403 43 A N 1.907 124.679 122.820 -0.080 0.000 2.530 43 A HA 0.921 5.242 4.320 0.001 0.000 0.288 43 A C -0.702 176.450 177.584 -0.721 0.000 1.172 43 A CA -0.475 51.334 52.037 -0.380 0.000 0.733 43 A CB 2.014 20.807 19.000 -0.345 0.000 1.320 43 A HN 0.582 nan 8.150 nan 0.000 0.419 44 G N -0.046 108.011 108.800 -1.237 0.000 2.701 44 G HA2 0.565 4.525 3.960 0.001 0.000 0.300 44 G HA3 0.565 4.525 3.960 0.001 0.000 0.300 44 G C -1.302 173.306 174.900 -0.486 0.000 1.410 44 G CA -0.309 44.243 45.100 -0.914 0.000 1.014 44 G HN 0.452 nan 8.290 nan 0.000 0.509 45 I N 3.297 123.687 120.570 -0.300 0.000 2.382 45 I HA 0.342 4.512 4.170 0.001 0.000 0.285 45 I C -2.326 173.584 176.117 -0.345 0.000 1.007 45 I CA -2.935 58.137 61.300 -0.379 0.000 1.142 45 I CB 1.715 39.693 38.000 -0.037 0.000 1.289 45 I HN 0.219 nan 8.210 nan 0.000 0.453 46 P HA 0.172 nan 4.420 nan 0.000 0.279 46 P C 0.259 177.527 177.300 -0.054 0.000 1.239 46 P CA -0.032 62.885 63.100 -0.304 0.000 0.789 46 P CB 1.096 32.612 31.700 -0.306 0.000 0.933 47 G N 2.999 111.895 108.800 0.159 0.000 2.544 47 G HA2 0.125 4.086 3.960 0.001 0.000 0.242 47 G HA3 0.125 4.086 3.960 0.001 0.000 0.242 47 G C -0.224 174.816 174.900 0.233 0.000 1.247 47 G CA -0.548 44.782 45.100 0.382 0.000 0.840 47 G HN 0.384 nan 8.290 nan 0.000 0.578 48 K N 1.328 121.868 120.400 0.232 0.000 2.326 48 K HA 0.109 4.429 4.320 0.001 0.000 0.275 48 K C 0.219 176.936 176.600 0.195 0.000 1.018 48 K CA -0.280 56.121 56.287 0.192 0.000 0.962 48 K CB 0.766 33.366 32.500 0.167 0.000 0.953 48 K HN 0.454 nan 8.250 nan 0.000 0.475 49 E N 0.453 120.748 120.200 0.159 0.000 2.415 49 E HA 0.000 4.351 4.350 0.001 0.000 0.262 49 E C 1.077 177.756 176.600 0.131 0.000 1.038 49 E CA 0.646 57.128 56.400 0.137 0.000 0.921 49 E CB 0.688 30.456 29.700 0.114 0.000 0.950 49 E HN 0.892 nan 8.360 nan 0.000 0.438 50 G N 1.885 110.756 108.800 0.119 0.000 2.179 50 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 50 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 50 G C 0.444 175.425 174.900 0.134 0.000 0.977 50 G CA 0.757 45.922 45.100 0.109 0.000 0.641 50 G HN 0.798 nan 8.290 nan 0.000 0.533 51 T N -3.166 111.495 114.554 0.178 0.000 2.916 51 T HA 0.609 4.959 4.350 0.001 0.000 0.292 51 T C 0.963 175.795 174.700 0.220 0.000 1.064 51 T CA -0.027 62.215 62.100 0.238 0.000 1.011 51 T CB 1.481 70.561 68.868 0.354 0.000 1.152 51 T HN -0.112 nan 8.240 nan 0.000 0.510 52 N N -0.198 118.610 118.700 0.180 0.000 2.519 52 N HA -0.017 4.723 4.740 0.001 0.000 0.186 52 N C 0.529 175.983 175.510 -0.094 0.000 1.062 52 N CA 0.703 53.744 53.050 -0.014 0.000 0.910 52 N CB -0.309 38.099 38.487 -0.133 0.000 0.958 52 N HN 0.730 nan 8.380 nan 0.000 0.445 53 W N 1.333 122.713 121.300 0.133 0.000 3.139 53 W HA 0.375 5.035 4.660 0.000 0.000 0.260 53 W C 0.863 177.529 176.519 0.246 0.000 1.312 53 W CA -0.538 56.941 57.345 0.223 0.000 1.606 53 W CB -0.245 29.346 29.460 0.218 0.000 1.118 53 W HN -0.125 nan 8.180 nan 0.000 0.675 54 A N 0.715 123.726 122.820 0.319 0.000 2.540 54 A HA 0.400 4.720 4.320 0.001 0.000 0.239 54 A C 1.579 179.253 177.584 0.151 0.000 1.061 54 A CA 1.250 53.416 52.037 0.215 0.000 0.758 54 A CB -0.459 18.635 19.000 0.156 0.000 0.991 54 A HN 0.952 nan 8.150 nan 0.000 0.502 55 G N 1.459 110.325 108.800 0.109 0.000 2.241 55 G HA2 -0.013 3.947 3.960 0.001 0.000 0.244 55 G HA3 -0.013 3.947 3.960 0.001 0.000 0.244 55 G C 0.910 175.810 174.900 0.000 0.000 0.998 55 G CA 0.446 45.579 45.100 0.055 0.000 0.621 55 G HN 2.006 nan 8.290 nan 0.000 0.519 56 G N -0.749 108.032 108.800 -0.032 0.000 2.448 56 G HA2 0.621 4.582 3.960 0.001 0.000 0.285 56 G HA3 0.621 4.582 3.960 0.001 0.000 0.285 56 G C -0.506 174.041 174.900 -0.587 0.000 1.176 56 G CA 0.203 45.107 45.100 -0.326 0.000 0.852 56 G HN 1.032 nan 8.290 nan 0.000 0.530 57 V N 1.879 121.473 119.914 -0.534 0.000 2.409 57 V HA 0.265 4.385 4.120 0.001 0.000 0.290 57 V C -1.224 174.642 176.094 -0.380 0.000 1.017 57 V CA -0.736 61.322 62.300 -0.404 0.000 0.841 57 V CB 0.710 32.486 31.823 -0.077 0.000 1.003 57 V HN 0.657 nan 8.190 nan 0.000 0.426 58 Y N 6.710 127.009 120.300 -0.002 0.000 2.341 58 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 58 Y C -2.009 173.812 175.900 -0.132 0.000 0.997 58 Y CA -2.747 55.265 58.100 -0.146 0.000 1.149 58 Y CB 1.458 39.878 38.460 -0.066 0.000 1.171 58 Y HN 0.413 nan 8.280 nan 0.000 0.494 59 P HA 0.292 nan 4.420 nan 0.000 0.285 59 P C -0.699 176.560 177.300 -0.069 0.000 1.259 59 P CA -0.136 62.955 63.100 -0.014 0.000 0.794 59 P CB 1.542 33.301 31.700 0.097 0.000 0.940 60 I N -0.681 119.786 120.570 -0.173 0.000 2.934 60 I HA 0.716 4.886 4.170 0.001 0.000 0.306 60 I C -0.396 175.606 176.117 -0.192 0.000 1.110 60 I CA -1.009 60.116 61.300 -0.291 0.000 1.019 60 I CB 2.520 40.208 38.000 -0.520 0.000 1.227 60 I HN 0.224 nan 8.210 nan 0.000 0.434 61 T N 1.027 115.462 114.554 -0.197 0.000 2.855 61 T HA 0.748 5.098 4.350 0.001 0.000 0.281 61 T C -0.529 174.026 174.700 -0.243 0.000 1.007 61 T CA -0.731 61.282 62.100 -0.145 0.000 1.009 61 T CB 1.806 70.620 68.868 -0.089 0.000 0.983 61 T HN 0.482 nan 8.240 nan 0.000 0.455 62 V N 2.527 122.292 119.914 -0.247 0.000 2.407 62 V HA 0.446 4.567 4.120 0.001 0.000 0.291 62 V C -0.292 175.520 176.094 -0.470 0.000 1.018 62 V CA -0.758 61.259 62.300 -0.472 0.000 0.842 62 V CB 1.247 32.694 31.823 -0.625 0.000 0.996 62 V HN 0.979 nan 8.190 nan 0.000 0.426 63 E N 3.989 123.886 120.200 -0.505 0.000 2.129 63 E HA 0.457 4.807 4.350 0.001 0.000 0.268 63 E C -1.624 174.692 176.600 -0.473 0.000 0.900 63 E CA -0.545 55.653 56.400 -0.338 0.000 0.755 63 E CB 1.770 31.352 29.700 -0.196 0.000 1.117 63 E HN 0.642 nan 8.360 nan 0.000 0.410 64 Y N 4.010 124.155 120.300 -0.258 0.000 2.341 64 Y HA 0.231 4.781 4.550 0.000 0.000 0.340 64 Y C -1.833 173.975 175.900 -0.154 0.000 0.997 64 Y CA -2.270 55.629 58.100 -0.336 0.000 1.149 64 Y CB 0.702 38.879 38.460 -0.472 0.000 1.171 64 Y HN 0.404 nan 8.280 nan 0.000 0.494 65 P HA 0.084 nan 4.420 nan 0.000 0.274 65 P C -0.068 177.290 177.300 0.096 0.000 1.256 65 P CA -0.219 62.898 63.100 0.029 0.000 0.795 65 P CB 1.115 32.808 31.700 -0.011 0.000 1.038 66 N N 0.587 119.326 118.700 0.066 0.000 2.205 66 N HA -0.160 4.581 4.740 0.001 0.000 0.186 66 N C 1.072 176.636 175.510 0.090 0.000 1.015 66 N CA 1.372 54.467 53.050 0.075 0.000 0.862 66 N CB -0.507 38.007 38.487 0.045 0.000 0.986 66 N HN 0.497 nan 8.380 nan 0.000 0.429 67 E N -0.711 119.537 120.200 0.080 0.000 2.502 67 E HA -0.025 4.326 4.350 0.001 0.000 0.194 67 E C -0.100 176.568 176.600 0.113 0.000 1.062 67 E CA -0.164 56.280 56.400 0.073 0.000 0.867 67 E CB -0.379 29.346 29.700 0.042 0.000 0.888 67 E HN 0.430 nan 8.360 nan 0.000 0.510 68 Y N 2.126 122.445 120.300 0.032 0.000 2.597 68 Y HA 0.051 4.601 4.550 0.001 0.000 0.336 68 Y C -1.553 174.404 175.900 0.094 0.000 1.216 68 Y CA -1.879 56.265 58.100 0.072 0.000 1.463 68 Y CB 0.850 39.374 38.460 0.107 0.000 1.303 68 Y HN -0.041 nan 8.280 nan 0.000 0.576 69 P HA 0.048 nan 4.420 nan 0.000 0.257 69 P C 0.732 178.107 177.300 0.125 0.000 1.281 69 P CA 0.644 63.405 63.100 -0.564 0.000 0.826 69 P CB 0.385 31.688 31.700 -0.661 0.000 1.237 70 S N -0.334 115.418 115.700 0.087 0.000 2.382 70 S HA -0.044 4.426 4.470 0.001 0.000 0.228 70 S C 1.064 175.821 174.600 0.261 0.000 1.027 70 S CA 1.204 59.504 58.200 0.167 0.000 0.991 70 S CB -0.224 63.023 63.200 0.078 0.000 0.823 70 S HN 0.173 nan 8.310 nan 0.000 0.469 71 K N 1.384 121.854 120.400 0.117 0.000 2.203 71 K HA 0.450 4.770 4.320 0.001 0.000 0.251 71 K C -2.889 173.421 176.600 -0.483 0.000 0.944 71 K CA -2.792 53.432 56.287 -0.105 0.000 0.829 71 K CB 0.783 33.242 32.500 -0.069 0.000 1.125 71 K HN 0.014 nan 8.250 nan 0.000 0.430 72 P HA 0.209 nan 4.420 nan 0.000 0.274 72 P C -2.461 174.406 177.300 -0.721 0.000 1.237 72 P CA -1.297 60.880 63.100 -1.537 0.000 0.793 72 P CB -0.125 30.827 31.700 -1.247 0.000 0.977 73 P HA 0.211 nan 4.420 nan 0.000 0.274 73 P C -0.548 176.443 177.300 -0.514 0.000 1.246 73 P CA -0.226 62.479 63.100 -0.658 0.000 0.795 73 P CB 0.827 31.898 31.700 -1.048 0.000 1.006 74 K N 0.748 120.880 120.400 -0.446 0.000 2.185 74 K HA 0.438 4.759 4.320 0.001 0.000 0.269 74 K C -1.278 175.107 176.600 -0.358 0.000 0.987 74 K CA -0.731 55.360 56.287 -0.326 0.000 0.865 74 K CB 0.811 33.169 32.500 -0.237 0.000 1.090 74 K HN 0.177 nan 8.250 nan 0.000 0.450 75 V N 4.628 124.350 119.914 -0.321 0.000 2.487 75 V HA 0.414 4.534 4.120 0.001 0.000 0.298 75 V C -0.758 175.134 176.094 -0.337 0.000 1.028 75 V CA -0.830 61.249 62.300 -0.368 0.000 0.860 75 V CB 1.598 33.181 31.823 -0.399 0.000 0.991 75 V HN 0.764 nan 8.190 nan 0.000 0.427 76 K N 3.746 123.940 120.400 -0.344 0.000 2.443 76 K HA 0.628 4.948 4.320 0.001 0.000 0.252 76 K C -1.220 175.177 176.600 -0.338 0.000 0.933 76 K CA -0.560 55.568 56.287 -0.265 0.000 0.792 76 K CB 2.303 34.729 32.500 -0.123 0.000 1.185 76 K HN 0.378 nan 8.250 nan 0.000 0.425 77 F N 2.112 121.913 119.950 -0.248 0.000 2.390 77 F HA 0.273 4.800 4.527 0.000 0.000 0.307 77 F C -1.655 174.073 175.800 -0.120 0.000 1.227 77 F CA -1.912 55.870 58.000 -0.363 0.000 1.179 77 F CB -0.109 38.445 39.000 -0.743 0.000 1.280 77 F HN 0.313 nan 8.300 nan 0.000 0.548 78 P HA 0.115 nan 4.420 nan 0.000 0.267 78 P C -1.171 176.284 177.300 0.258 0.000 1.200 78 P CA -0.228 63.007 63.100 0.224 0.000 0.772 78 P CB 0.303 32.194 31.700 0.319 0.000 0.855 79 A N 2.931 125.865 122.820 0.191 0.000 2.566 79 A HA 0.388 4.708 4.320 0.001 0.000 0.245 79 A C 1.535 179.246 177.584 0.211 0.000 1.056 79 A CA 0.925 53.072 52.037 0.183 0.000 0.757 79 A CB -1.464 17.613 19.000 0.128 0.000 0.979 79 A HN 0.882 nan 8.150 nan 0.000 0.508 80 G N 1.315 110.249 108.800 0.223 0.000 2.176 80 G HA2 -0.217 3.744 3.960 0.001 0.000 0.232 80 G HA3 -0.217 3.744 3.960 0.001 0.000 0.232 80 G C 0.179 175.228 174.900 0.249 0.000 0.986 80 G CA 0.124 45.347 45.100 0.206 0.000 0.643 80 G HN 1.303 nan 8.290 nan 0.000 0.522 81 F N 1.331 121.370 119.950 0.148 0.000 2.629 81 F HA 0.446 4.973 4.527 0.000 0.000 0.377 81 F C 0.578 176.445 175.800 0.112 0.000 1.101 81 F CA -0.237 57.826 58.000 0.105 0.000 1.301 81 F CB 0.294 39.289 39.000 -0.008 0.000 1.062 81 F HN 0.199 nan 8.300 nan 0.000 0.583 82 Y N 7.249 127.193 120.300 -0.594 0.000 2.404 82 Y HA 0.346 4.897 4.550 0.000 0.000 0.344 82 Y C -0.705 175.067 175.900 -0.214 0.000 0.970 82 Y CA -0.315 57.581 58.100 -0.340 0.000 1.180 82 Y CB -0.167 38.059 38.460 -0.390 0.000 1.138 82 Y HN 0.607 nan 8.280 nan 0.000 0.510 83 H N 7.158 125.997 119.070 -0.385 0.000 3.140 83 H HA 0.186 4.743 4.556 0.001 0.000 0.336 83 H C -2.671 172.441 175.328 -0.359 0.000 1.142 83 H CA -1.527 54.376 56.048 -0.243 0.000 1.308 83 H CB 2.667 32.433 29.762 0.006 0.000 1.970 83 H HN 0.344 nan 8.280 nan 0.000 0.521 84 P HA -0.066 nan 4.420 nan 0.000 0.218 84 P C 0.186 177.293 177.300 -0.322 0.000 1.146 84 P CA 1.533 64.056 63.100 -0.962 0.000 0.813 84 P CB 0.217 30.644 31.700 -2.122 0.000 0.778 85 N N -1.759 116.970 118.700 0.048 0.000 2.235 85 N HA 0.129 4.869 4.740 0.001 0.000 0.209 85 N C -0.804 174.708 175.510 0.003 0.000 1.122 85 N CA -0.225 52.880 53.050 0.092 0.000 0.845 85 N CB 0.605 39.178 38.487 0.143 0.000 1.004 85 N HN -0.087 nan 8.380 nan 0.000 0.499 86 V N 1.891 121.841 119.914 0.060 0.000 2.378 86 V HA 0.254 4.375 4.120 0.001 0.000 0.288 86 V C -0.409 175.723 176.094 0.064 0.000 1.016 86 V CA -0.846 61.513 62.300 0.098 0.000 0.840 86 V CB 0.301 32.313 31.823 0.315 0.000 0.994 86 V HN 0.104 nan 8.190 nan 0.000 0.431 87 Y N 5.904 126.280 120.300 0.127 0.000 2.335 87 Y HA 0.148 4.700 4.550 0.002 0.000 0.348 87 Y C -0.995 174.973 175.900 0.113 0.000 1.280 87 Y CA -1.170 56.991 58.100 0.103 0.000 1.504 87 Y CB 0.010 38.512 38.460 0.069 0.000 1.366 87 Y HN 0.449 nan 8.280 nan 0.000 0.621 88 P HA -0.208 nan 4.420 nan 0.000 0.217 88 P C 1.379 178.785 177.300 0.177 0.000 1.148 88 P CA 2.421 65.643 63.100 0.203 0.000 0.828 88 P CB 0.041 31.837 31.700 0.159 0.000 0.783 89 S N -2.076 113.724 115.700 0.166 0.000 2.474 89 S HA 0.072 4.542 4.470 0.001 0.000 0.235 89 S C 1.804 176.485 174.600 0.137 0.000 0.997 89 S CA 1.047 59.317 58.200 0.116 0.000 0.949 89 S CB -1.233 62.004 63.200 0.062 0.000 0.766 89 S HN 0.304 nan 8.310 nan 0.000 0.517 90 G N 0.102 109.020 108.800 0.196 0.000 2.213 90 G HA2 -0.222 3.738 3.960 0.001 0.000 0.226 90 G HA3 -0.222 3.738 3.960 0.001 0.000 0.226 90 G C 0.197 175.189 174.900 0.152 0.000 0.992 90 G CA 0.019 45.244 45.100 0.208 0.000 0.632 90 G HN 0.628 nan 8.290 nan 0.000 0.511 91 T N 1.862 116.508 114.554 0.154 0.000 2.908 91 T HA 0.405 4.756 4.350 0.001 0.000 0.301 91 T C 0.850 175.622 174.700 0.120 0.000 1.019 91 T CA 0.540 62.713 62.100 0.121 0.000 1.152 91 T CB 0.777 69.756 68.868 0.184 0.000 0.966 91 T HN 0.364 nan 8.240 nan 0.000 0.540 92 I N 2.667 123.219 120.570 -0.031 0.000 2.353 92 I HA 0.232 4.402 4.170 0.001 0.000 0.293 92 I C 0.233 176.317 176.117 -0.057 0.000 0.992 92 I CA -0.697 60.559 61.300 -0.073 0.000 1.268 92 I CB 0.939 38.802 38.000 -0.229 0.000 1.387 92 I HN 0.580 nan 8.210 nan 0.000 0.478 93 C N 7.186 126.442 119.300 -0.073 0.000 2.373 93 C HA 0.614 5.074 4.460 0.001 0.000 0.354 93 C C -0.085 174.881 174.990 -0.040 0.000 1.249 93 C CA -0.332 58.658 59.018 -0.048 0.000 1.784 93 C CB -0.520 27.163 27.740 -0.096 0.000 2.408 93 C HN 0.504 nan 8.230 nan 0.000 0.542 94 L N 3.907 125.115 121.223 -0.026 0.000 2.543 94 L HA 0.359 4.699 4.340 0.001 0.000 0.265 94 L C 1.173 178.050 176.870 0.012 0.000 0.945 94 L CA 0.274 55.103 54.840 -0.018 0.000 0.869 94 L CB 1.710 43.742 42.059 -0.046 0.000 1.294 94 L HN 0.713 nan 8.230 nan 0.000 0.405 95 S N 3.915 119.630 115.700 0.026 0.000 2.419 95 S HA -0.178 4.292 4.470 0.001 0.000 0.233 95 S C 1.670 176.317 174.600 0.078 0.000 1.016 95 S CA 1.413 59.640 58.200 0.045 0.000 0.974 95 S CB -0.810 62.413 63.200 0.039 0.000 0.786 95 S HN 0.719 nan 8.310 nan 0.000 0.492 96 I N -1.435 119.185 120.570 0.084 0.000 2.916 96 I HA 0.134 4.304 4.170 0.001 0.000 0.267 96 I C 1.599 177.881 176.117 0.276 0.000 1.263 96 I CA 1.089 62.484 61.300 0.159 0.000 1.471 96 I CB -0.412 37.660 38.000 0.120 0.000 1.089 96 I HN 0.206 nan 8.210 nan 0.000 0.468 97 L N 0.709 122.008 121.223 0.127 0.000 2.667 97 L HA 0.276 4.616 4.340 0.001 0.000 0.232 97 L C 0.424 177.282 176.870 -0.020 0.000 1.138 97 L CA -0.075 54.774 54.840 0.014 0.000 0.921 97 L CB -0.369 41.642 42.059 -0.079 0.000 1.180 97 L HN 0.266 nan 8.230 nan 0.000 0.487 98 N N 1.377 120.117 118.700 0.065 0.000 2.457 98 N HA 0.015 4.755 4.740 0.001 0.000 0.250 98 N C 1.091 176.665 175.510 0.107 0.000 0.982 98 N CA -0.078 53.002 53.050 0.051 0.000 0.941 98 N CB 1.401 39.919 38.487 0.052 0.000 1.120 98 N HN 0.289 nan 8.380 nan 0.000 0.505 99 E N 1.916 122.154 120.200 0.063 0.000 2.209 99 E HA -0.192 4.158 4.350 0.001 0.000 0.196 99 E C -0.396 176.272 176.600 0.114 0.000 0.993 99 E CA 1.203 57.676 56.400 0.123 0.000 0.819 99 E CB 0.102 29.833 29.700 0.051 0.000 0.745 99 E HN 0.444 nan 8.360 nan 0.000 0.477 100 D N 0.089 120.533 120.400 0.073 0.000 2.328 100 D HA 0.088 4.729 4.640 0.001 0.000 0.221 100 D C 0.953 177.286 176.300 0.054 0.000 1.072 100 D CA 0.259 54.293 54.000 0.056 0.000 0.850 100 D CB 0.581 41.404 40.800 0.037 0.000 0.922 100 D HN 0.384 nan 8.370 nan 0.000 0.516 101 Q N -0.504 119.339 119.800 0.072 0.000 1.989 101 Q HA 0.115 4.456 4.340 0.001 0.000 0.166 101 Q C 0.216 176.257 176.000 0.068 0.000 0.536 101 Q CA -0.348 55.490 55.803 0.059 0.000 0.651 101 Q CB 0.725 29.495 28.738 0.054 0.000 1.468 101 Q HN -0.111 nan 8.270 nan 0.000 0.350 102 D N -0.297 120.155 120.400 0.088 0.000 2.398 102 D HA 0.006 4.647 4.640 0.001 0.000 0.210 102 D C -0.406 175.955 176.300 0.101 0.000 1.094 102 D CA -0.126 53.915 54.000 0.069 0.000 0.839 102 D CB 0.289 41.117 40.800 0.046 0.000 0.963 102 D HN 0.270 nan 8.370 nan 0.000 0.506 103 W N 2.642 123.937 121.300 -0.008 0.000 2.223 103 W HA 0.122 4.784 4.660 0.003 0.000 0.334 103 W C -0.453 176.061 176.519 -0.009 0.000 1.334 103 W CA 0.275 57.617 57.345 -0.006 0.000 1.246 103 W CB 0.528 29.987 29.460 -0.001 0.000 1.184 103 W HN -0.249 nan 8.180 nan 0.000 0.563 104 R N 5.785 125.615 120.500 -1.118 0.000 2.621 104 R HA 0.190 4.530 4.340 0.001 0.000 0.284 104 R C -1.845 173.611 176.300 -1.407 0.000 0.998 104 R CA -1.691 53.854 56.100 -0.924 0.000 0.895 104 R CB 1.980 31.990 30.300 -0.483 0.000 1.195 104 R HN 0.164 nan 8.270 nan 0.000 0.450 105 P HA -0.197 nan 4.420 nan 0.000 0.218 105 P C 0.868 177.911 177.300 -0.428 0.000 1.146 105 P CA 1.293 64.101 63.100 -0.487 0.000 0.813 105 P CB 0.271 31.852 31.700 -0.199 0.000 0.778 106 A N -0.921 121.665 122.820 -0.390 0.000 2.066 106 A HA -0.059 4.261 4.320 0.001 0.000 0.218 106 A C 1.163 178.607 177.584 -0.232 0.000 1.157 106 A CA 0.229 52.120 52.037 -0.244 0.000 0.670 106 A CB -1.255 17.632 19.000 -0.188 0.000 0.804 106 A HN 0.129 nan 8.150 nan 0.000 0.453 107 I N 2.093 122.421 120.570 -0.403 0.000 2.826 107 I HA -0.031 4.139 4.170 0.001 0.000 0.295 107 I C 1.144 177.245 176.117 -0.026 0.000 1.213 107 I CA 0.417 61.567 61.300 -0.250 0.000 1.436 107 I CB 0.588 38.374 38.000 -0.357 0.000 1.348 107 I HN 0.405 nan 8.210 nan 0.000 0.570 108 T N 3.529 118.101 114.554 0.030 0.000 2.944 108 T HA 0.255 4.605 4.350 0.001 0.000 0.284 108 T C 0.789 175.557 174.700 0.114 0.000 1.010 108 T CA -0.925 61.230 62.100 0.093 0.000 1.025 108 T CB 1.606 70.521 68.868 0.079 0.000 1.079 108 T HN 0.452 nan 8.240 nan 0.000 0.516 109 L N 0.962 122.248 121.223 0.104 0.000 2.079 109 L HA 0.028 4.369 4.340 0.001 0.000 0.210 109 L C 2.625 179.569 176.870 0.122 0.000 1.081 109 L CA 1.993 56.844 54.840 0.019 0.000 0.752 109 L CB -1.024 40.936 42.059 -0.166 0.000 0.896 109 L HN 0.940 nan 8.230 nan 0.000 0.433 110 K N -0.849 119.703 120.400 0.252 0.000 2.044 110 K HA -0.262 4.058 4.320 0.001 0.000 0.210 110 K C 2.056 178.688 176.600 0.053 0.000 1.049 110 K CA 2.147 58.553 56.287 0.199 0.000 0.927 110 K CB -0.190 32.375 32.500 0.108 0.000 0.713 110 K HN 0.539 nan 8.250 nan 0.000 0.443 111 Q N 0.232 120.059 119.800 0.044 0.000 2.167 111 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 111 Q C 2.177 178.191 176.000 0.022 0.000 0.970 111 Q CA 1.462 57.275 55.803 0.017 0.000 0.855 111 Q CB -0.057 28.688 28.738 0.010 0.000 0.911 111 Q HN 0.400 nan 8.270 nan 0.000 0.438 112 I N 0.300 120.890 120.570 0.034 0.000 2.163 112 I HA -0.246 3.924 4.170 0.001 0.000 0.240 112 I C 2.410 178.518 176.117 -0.014 0.000 1.081 112 I CA 1.179 62.483 61.300 0.007 0.000 1.353 112 I CB -0.459 37.526 38.000 -0.024 0.000 1.054 112 I HN 0.162 nan 8.210 nan 0.000 0.407 113 V N -0.591 119.328 119.914 0.008 0.000 2.407 113 V HA -0.222 3.899 4.120 0.001 0.000 0.248 113 V C 2.220 178.416 176.094 0.170 0.000 1.055 113 V CA 1.520 63.879 62.300 0.099 0.000 1.049 113 V CB -0.930 31.028 31.823 0.225 0.000 0.662 113 V HN 0.363 nan 8.190 nan 0.000 0.455 114 L N 1.112 122.354 121.223 0.032 0.000 2.141 114 L HA 0.044 4.384 4.340 0.001 0.000 0.209 114 L C 2.809 179.718 176.870 0.064 0.000 1.094 114 L CA 1.526 56.398 54.840 0.052 0.000 0.763 114 L CB -1.097 40.942 42.059 -0.033 0.000 0.908 114 L HN 0.520 nan 8.230 nan 0.000 0.437 115 G N -0.610 108.206 108.800 0.027 0.000 2.394 115 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 115 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 115 G C 1.585 176.474 174.900 -0.019 0.000 1.165 115 G CA 0.688 45.790 45.100 0.004 0.000 0.784 115 G HN 0.162 nan 8.290 nan 0.000 0.535 116 V N 0.512 120.408 119.914 -0.030 0.000 2.295 116 V HA -0.245 3.876 4.120 0.001 0.000 0.246 116 V C 2.760 178.828 176.094 -0.043 0.000 1.049 116 V CA 2.241 64.492 62.300 -0.081 0.000 1.024 116 V CB -0.541 31.190 31.823 -0.153 0.000 0.648 116 V HN 0.461 nan 8.190 nan 0.000 0.447 117 Q N -0.077 119.764 119.800 0.068 0.000 2.077 117 Q HA -0.333 4.007 4.340 0.001 0.000 0.206 117 Q C 2.077 178.069 176.000 -0.014 0.000 0.989 117 Q CA 2.529 58.380 55.803 0.079 0.000 0.853 117 Q CB -0.239 28.675 28.738 0.294 0.000 0.907 117 Q HN 0.768 nan 8.270 nan 0.000 0.418 118 D N -0.470 119.936 120.400 0.010 0.000 2.144 118 D HA -0.188 4.452 4.640 0.001 0.000 0.199 118 D C 1.866 178.129 176.300 -0.060 0.000 0.984 118 D CA 0.807 54.803 54.000 -0.007 0.000 0.834 118 D CB -0.073 40.735 40.800 0.014 0.000 0.955 118 D HN 0.240 nan 8.370 nan 0.000 0.465 119 L N 0.212 121.374 121.223 -0.102 0.000 2.131 119 L HA -0.048 4.292 4.340 0.001 0.000 0.210 119 L C 1.959 178.710 176.870 -0.199 0.000 1.092 119 L CA 1.161 55.921 54.840 -0.134 0.000 0.759 119 L CB -0.363 41.589 42.059 -0.178 0.000 0.903 119 L HN 0.216 nan 8.230 nan 0.000 0.435 120 L N -0.711 120.257 121.223 -0.426 0.000 1.978 120 L HA -0.282 4.058 4.340 0.001 0.000 0.218 120 L C 1.965 178.468 176.870 -0.612 0.000 1.075 120 L CA 2.028 56.314 54.840 -0.923 0.000 0.767 120 L CB -0.700 40.526 42.059 -1.388 0.000 0.890 120 L HN 0.270 nan 8.230 nan 0.000 0.434 121 D N -1.175 119.029 120.400 -0.326 0.000 2.339 121 D HA -0.005 4.636 4.640 0.001 0.000 0.217 121 D C -0.071 176.313 176.300 0.141 0.000 1.050 121 D CA 0.208 54.263 54.000 0.092 0.000 0.856 121 D CB 0.338 41.238 40.800 0.166 0.000 0.922 121 D HN 0.040 nan 8.370 nan 0.000 0.518 122 S N 1.206 116.936 115.700 0.050 0.000 2.216 122 S HA 0.333 4.803 4.470 0.001 0.000 0.156 122 S C -2.623 171.962 174.600 -0.026 0.000 1.665 122 S CA -1.035 57.191 58.200 0.043 0.000 1.262 122 S CB 1.554 64.784 63.200 0.050 0.000 1.207 122 S HN 0.052 nan 8.310 nan 0.000 0.427 123 P HA 0.135 nan 4.420 nan 0.000 0.268 123 P C -0.235 177.005 177.300 -0.101 0.000 1.204 123 P CA -0.309 62.598 63.100 -0.322 0.000 0.768 123 P CB 0.348 31.387 31.700 -1.101 0.000 0.842 124 N N 4.777 123.505 118.700 0.048 0.000 2.430 124 N HA 0.089 4.830 4.740 0.001 0.000 0.265 124 N C -1.488 174.188 175.510 0.276 0.000 1.100 124 N CA -2.328 50.798 53.050 0.128 0.000 0.961 124 N CB 0.326 38.864 38.487 0.084 0.000 1.075 124 N HN 0.217 nan 8.380 nan 0.000 0.478 125 P HA -0.042 nan 4.420 nan 0.000 0.230 125 P C -0.081 177.179 177.300 -0.066 0.000 1.158 125 P CA 0.743 63.892 63.100 0.082 0.000 0.769 125 P CB 0.411 32.127 31.700 0.028 0.000 0.807 126 N N -0.255 118.450 118.700 0.009 0.000 2.461 126 N HA 0.025 4.765 4.740 0.001 0.000 0.188 126 N C -0.057 175.451 175.510 -0.004 0.000 1.134 126 N CA 0.478 53.516 53.050 -0.020 0.000 0.878 126 N CB 0.082 38.570 38.487 0.002 0.000 0.972 126 N HN 0.040 nan 8.380 nan 0.000 0.456 127 S N 1.606 117.334 115.700 0.047 0.000 2.259 127 S HA 0.229 4.699 4.470 0.001 0.000 0.181 127 S C -2.623 172.072 174.600 0.159 0.000 1.589 127 S CA -0.880 57.354 58.200 0.057 0.000 1.234 127 S CB 2.031 65.257 63.200 0.044 0.000 1.119 127 S HN 0.067 nan 8.310 nan 0.000 0.458 128 P HA 0.298 nan 4.420 nan 0.000 0.225 128 P C 0.530 177.912 177.300 0.137 0.000 1.813 128 P CA -0.169 62.909 63.100 -0.037 0.000 1.013 128 P CB 0.279 31.780 31.700 -0.332 0.000 1.961 129 A N 1.778 124.672 122.820 0.123 0.000 2.072 129 A HA -0.059 4.262 4.320 0.001 0.000 0.216 129 A C 1.159 178.777 177.584 0.056 0.000 1.156 129 A CA 0.823 52.758 52.037 -0.169 0.000 0.701 129 A CB -0.213 18.346 19.000 -0.735 0.000 0.816 129 A HN 0.443 nan 8.150 nan 0.000 0.458 130 Q N -0.394 119.493 119.800 0.144 0.000 2.303 130 Q HA 0.301 4.642 4.340 0.001 0.000 0.267 130 Q C 0.296 176.396 176.000 0.167 0.000 1.011 130 Q CA -0.312 55.560 55.803 0.114 0.000 0.740 130 Q CB 1.355 30.090 28.738 -0.005 0.000 1.250 130 Q HN 0.491 nan 8.270 nan 0.000 0.458 131 E N 4.200 124.498 120.200 0.163 0.000 2.038 131 E HA -0.140 4.211 4.350 0.001 0.000 0.195 131 E C -0.945 175.759 176.600 0.173 0.000 1.000 131 E CA 1.559 58.062 56.400 0.172 0.000 0.803 131 E CB -0.099 29.676 29.700 0.125 0.000 0.750 131 E HN 0.588 nan 8.360 nan 0.000 0.448 132 P HA -0.093 nan 4.420 nan 0.000 0.219 132 P C 0.997 178.400 177.300 0.173 0.000 1.150 132 P CA 1.714 64.912 63.100 0.164 0.000 0.814 132 P CB -0.043 31.765 31.700 0.180 0.000 0.787 133 A N -0.891 121.932 122.820 0.005 0.000 1.873 133 A HA -0.125 4.195 4.320 0.001 0.000 0.215 133 A C 2.256 179.807 177.584 -0.056 0.000 1.186 133 A CA 1.176 53.067 52.037 -0.243 0.000 0.616 133 A CB -1.838 16.663 19.000 -0.831 0.000 0.823 133 A HN 0.157 nan 8.150 nan 0.000 0.442 134 W N -0.209 121.064 121.300 -0.044 0.000 2.338 134 W HA -0.176 4.484 4.660 -0.000 0.000 0.304 134 W C 2.646 179.203 176.519 0.064 0.000 1.212 134 W CA 1.767 59.102 57.345 -0.016 0.000 1.264 134 W CB -0.073 29.361 29.460 -0.042 0.000 1.142 134 W HN 0.327 nan 8.180 nan 0.000 0.512 135 R N 0.057 120.752 120.500 0.324 0.000 2.083 135 R HA -0.183 4.157 4.340 0.001 0.000 0.237 135 R C 2.205 178.629 176.300 0.206 0.000 1.137 135 R CA 2.204 58.440 56.100 0.227 0.000 0.951 135 R CB -0.635 29.767 30.300 0.169 0.000 0.851 135 R HN -0.008 nan 8.270 nan 0.000 0.434 136 S N 0.135 115.977 115.700 0.237 0.000 2.355 136 S HA -0.133 4.337 4.470 0.001 0.000 0.222 136 S C 1.475 176.182 174.600 0.179 0.000 1.031 136 S CA 1.236 59.582 58.200 0.244 0.000 0.993 136 S CB -0.428 63.000 63.200 0.380 0.000 0.859 136 S HN 0.404 nan 8.310 nan 0.000 0.453 137 F N 2.333 122.228 119.950 -0.092 0.000 2.120 137 F HA -0.215 4.313 4.527 0.001 0.000 0.300 137 F C 2.291 177.997 175.800 -0.157 0.000 1.095 137 F CA 1.574 59.273 58.000 -0.501 0.000 1.249 137 F CB -0.159 38.315 39.000 -0.876 0.000 0.995 137 F HN 0.121 nan 8.300 nan 0.000 0.480 138 S N -0.531 115.245 115.700 0.126 0.000 2.456 138 S HA 0.088 4.558 4.470 0.001 0.000 0.224 138 S C 1.723 176.331 174.600 0.014 0.000 1.035 138 S CA 0.315 58.574 58.200 0.098 0.000 0.940 138 S CB 0.082 63.427 63.200 0.242 0.000 0.799 138 S HN 0.326 nan 8.310 nan 0.000 0.508 139 R N 0.730 121.253 120.500 0.038 0.000 2.316 139 R HA 0.319 4.660 4.340 0.001 0.000 0.201 139 R C 0.194 176.503 176.300 0.014 0.000 0.888 139 R CA 0.223 56.339 56.100 0.028 0.000 1.041 139 R CB -0.023 30.309 30.300 0.053 0.000 1.115 139 R HN 0.290 nan 8.270 nan 0.000 0.559 140 N N 1.203 119.915 118.700 0.021 0.000 2.732 140 N HA 0.052 4.792 4.740 0.001 0.000 0.235 140 N C 0.373 175.905 175.510 0.035 0.000 1.466 140 N CA 0.002 53.067 53.050 0.026 0.000 0.751 140 N CB 0.693 39.208 38.487 0.047 0.000 1.317 140 N HN -0.249 nan 8.380 nan 0.000 0.525 141 K N 1.080 121.462 120.400 -0.029 0.000 2.103 141 K HA 0.006 4.326 4.320 0.001 0.000 0.207 141 K C 1.779 178.409 176.600 0.051 0.000 1.048 141 K CA 1.894 58.157 56.287 -0.041 0.000 0.930 141 K CB -0.072 32.331 32.500 -0.161 0.000 0.716 141 K HN 0.512 nan 8.250 nan 0.000 0.444 142 A N 0.657 123.489 122.820 0.020 0.000 1.902 142 A HA -0.229 4.091 4.320 0.001 0.000 0.217 142 A C 2.166 179.760 177.584 0.016 0.000 1.181 142 A CA 1.961 54.007 52.037 0.014 0.000 0.623 142 A CB -0.627 18.371 19.000 -0.003 0.000 0.818 142 A HN 0.596 nan 8.150 nan 0.000 0.443 143 E N -1.676 118.543 120.200 0.033 0.000 2.047 143 E HA -0.233 4.117 4.350 0.001 0.000 0.191 143 E C 1.862 178.478 176.600 0.027 0.000 0.987 143 E CA 1.321 57.730 56.400 0.015 0.000 0.799 143 E CB -0.357 29.364 29.700 0.035 0.000 0.752 143 E HN 0.691 nan 8.360 nan 0.000 0.449 144 Y N 2.112 122.415 120.300 0.004 0.000 2.097 144 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 144 Y C 1.892 177.782 175.900 -0.017 0.000 1.152 144 Y CA 2.397 60.537 58.100 0.067 0.000 1.136 144 Y CB -0.259 38.274 38.460 0.122 0.000 0.975 144 Y HN 0.114 nan 8.280 nan 0.000 0.498 145 D N 0.245 120.700 120.400 0.092 0.000 2.123 145 D HA -0.225 4.416 4.640 0.001 0.000 0.196 145 D C 2.073 178.253 176.300 -0.199 0.000 0.992 145 D CA 1.745 55.711 54.000 -0.057 0.000 0.833 145 D CB -0.440 40.375 40.800 0.024 0.000 0.954 145 D HN 0.415 nan 8.370 nan 0.000 0.455 146 K N 0.886 121.191 120.400 -0.158 0.000 2.063 146 K HA -0.226 4.095 4.320 0.001 0.000 0.208 146 K C 1.993 178.420 176.600 -0.288 0.000 1.048 146 K CA 1.414 57.591 56.287 -0.184 0.000 0.928 146 K CB 0.075 32.495 32.500 -0.134 0.000 0.713 146 K HN -0.147 nan 8.250 nan 0.000 0.442 147 K N 0.519 120.683 120.400 -0.394 0.000 2.057 147 K HA -0.080 4.241 4.320 0.001 0.000 0.207 147 K C 1.756 177.981 176.600 -0.625 0.000 1.049 147 K CA 1.480 57.416 56.287 -0.585 0.000 0.931 147 K CB -0.310 31.613 32.500 -0.962 0.000 0.714 147 K HN 0.042 nan 8.250 nan 0.000 0.440 148 V N 1.227 120.728 119.914 -0.687 0.000 2.287 148 V HA -0.253 3.868 4.120 0.001 0.000 0.248 148 V C 2.324 178.049 176.094 -0.615 0.000 1.053 148 V CA 1.907 63.690 62.300 -0.862 0.000 1.027 148 V CB -0.447 30.721 31.823 -1.092 0.000 0.646 148 V HN 0.304 nan 8.190 nan 0.000 0.447 149 L N -0.833 120.143 121.223 -0.413 0.000 2.042 149 L HA -0.208 4.132 4.340 0.001 0.000 0.210 149 L C 2.377 179.129 176.870 -0.197 0.000 1.076 149 L CA 1.570 56.260 54.840 -0.250 0.000 0.749 149 L CB -0.487 41.467 42.059 -0.175 0.000 0.893 149 L HN 0.313 nan 8.230 nan 0.000 0.432 150 L N -0.876 120.209 121.223 -0.230 0.000 2.156 150 L HA -0.201 4.140 4.340 0.001 0.000 0.208 150 L C 2.636 179.404 176.870 -0.171 0.000 1.095 150 L CA 0.996 55.723 54.840 -0.188 0.000 0.770 150 L CB -0.443 41.492 42.059 -0.208 0.000 0.914 150 L HN 0.369 nan 8.230 nan 0.000 0.439 151 Q N 0.333 119.997 119.800 -0.226 0.000 2.167 151 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 151 Q C 2.296 178.390 176.000 0.157 0.000 0.970 151 Q CA 1.489 57.226 55.803 -0.109 0.000 0.855 151 Q CB -0.006 28.567 28.738 -0.275 0.000 0.911 151 Q HN 0.493 nan 8.270 nan 0.000 0.438 152 A N 1.258 124.139 122.820 0.101 0.000 1.908 152 A HA -0.230 4.090 4.320 0.001 0.000 0.218 152 A C 1.938 179.587 177.584 0.109 0.000 1.181 152 A CA 1.775 53.950 52.037 0.231 0.000 0.627 152 A CB -0.382 18.691 19.000 0.122 0.000 0.818 152 A HN 0.361 nan 8.150 nan 0.000 0.445 153 K N -0.772 119.636 120.400 0.013 0.000 2.097 153 K HA -0.193 4.128 4.320 0.001 0.000 0.205 153 K C 2.367 178.938 176.600 -0.049 0.000 1.050 153 K CA 1.415 57.689 56.287 -0.021 0.000 0.938 153 K CB -0.193 32.276 32.500 -0.052 0.000 0.718 153 K HN 0.688 nan 8.250 nan 0.000 0.442 154 Q N 0.240 119.984 119.800 -0.095 0.000 2.112 154 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 154 Q C 0.562 176.365 176.000 -0.328 0.000 0.987 154 Q CA 1.656 57.304 55.803 -0.258 0.000 0.858 154 Q CB 0.048 28.558 28.738 -0.381 0.000 0.905 154 Q HN 0.448 nan 8.270 nan 0.000 0.420 155 Y N 0.157 120.500 120.300 0.072 0.000 2.683 155 Y HA 0.278 4.828 4.550 0.000 0.000 0.297 155 Y C 0.752 176.618 175.900 -0.057 0.000 1.147 155 Y CA -0.897 57.226 58.100 0.039 0.000 1.274 155 Y CB 0.740 39.266 38.460 0.110 0.000 1.143 155 Y HN 0.004 nan 8.280 nan 0.000 0.527 156 S N -0.007 115.723 115.700 0.049 0.000 2.477 156 S HA 0.294 4.765 4.470 0.001 0.000 0.261 156 S C 0.549 175.160 174.600 0.018 0.000 1.197 156 S CA -0.586 57.624 58.200 0.017 0.000 1.015 156 S CB 0.534 63.737 63.200 0.006 0.000 1.077 156 S HN 0.110 nan 8.310 nan 0.000 0.505 157 K N 0.000 120.406 120.400 0.010 0.000 2.780 157 K HA 0.000 4.320 4.320 0.001 0.000 0.191 157 K CA 0.000 56.293 56.287 0.010 0.000 0.838 157 K CB 0.000 32.507 32.500 0.012 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543