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 3fb3_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGVDLE LRVLEESDLS SHLELLGHLT EAPPLSGVEL ANIADMRRRA DATA SEQUENCE GIVTKVFCHQ PTGRIVGSAS LMIQPKFTRG GRAVGHIEDV VVDPSYRGAG DATA SEQUENCE LGKALIMDLC EISRSKGCYK VILDSSEKSL PFYEKLGFRA HERQMRLDL 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.576 175.510 0.110 0.000 1.280 -5 N CA 0.000 53.101 53.050 0.084 0.000 0.885 -5 N CB 0.000 38.540 38.487 0.088 0.000 1.341 -4 L N 2.406 123.711 121.223 0.136 0.000 2.349 -4 L HA 0.322 4.663 4.340 0.001 0.000 0.275 -4 L C 0.251 177.252 176.870 0.219 0.000 1.115 -4 L CA -0.337 54.601 54.840 0.165 0.000 0.820 -4 L CB -0.083 42.066 42.059 0.149 0.000 1.135 -4 L HN 0.483 nan 8.230 nan 0.000 0.445 -3 Y N 4.538 124.879 120.300 0.067 0.000 2.511 -3 Y HA 0.379 4.930 4.550 0.002 0.000 0.332 -3 Y C -0.407 175.555 175.900 0.102 0.000 1.177 -3 Y CA -0.636 57.458 58.100 -0.009 0.000 1.422 -3 Y CB 0.324 38.756 38.460 -0.046 0.000 1.271 -3 Y HN 0.416 nan 8.280 nan 0.000 0.550 -2 F N 3.453 123.006 119.950 -0.662 0.000 2.563 -2 F HA 0.441 4.969 4.527 0.002 0.000 0.316 -2 F C -0.821 174.386 175.800 -0.987 0.000 1.076 -2 F CA -1.525 56.117 58.000 -0.597 0.000 0.921 -2 F CB 1.108 40.017 39.000 -0.151 0.000 1.209 -2 F HN 0.547 nan 8.300 nan 0.000 0.462 -1 Q N 1.985 121.531 119.800 -0.424 0.000 2.297 -1 Q HA 0.544 4.885 4.340 0.001 0.000 0.267 -1 Q C -0.243 175.758 176.000 0.003 0.000 1.006 -1 Q CA 0.240 55.914 55.803 -0.215 0.000 0.896 -1 Q CB 0.851 29.590 28.738 0.001 0.000 1.186 -1 Q HN 1.487 nan 8.270 nan 0.000 0.392 0 G N 1.012 109.809 108.800 -0.004 0.000 2.952 0 G HA2 0.090 4.051 3.960 0.001 0.000 0.431 0 G HA3 0.090 4.051 3.960 0.001 0.000 0.431 0 G C -0.181 174.779 174.900 0.099 0.000 1.325 0 G CA -0.359 44.807 45.100 0.110 0.000 1.146 0 G HN 0.971 nan 8.290 nan 0.000 0.581 1 V N 0.469 120.432 119.914 0.082 0.000 2.871 1 V HA 0.094 4.214 4.120 0.001 0.000 0.256 1 V C 1.683 177.822 176.094 0.074 0.000 1.082 1 V CA 2.579 64.913 62.300 0.058 0.000 1.105 1 V CB -0.055 31.798 31.823 0.050 0.000 0.713 1 V HN 0.647 nan 8.190 nan 0.000 0.473 2 D N -0.388 120.073 120.400 0.102 0.000 2.369 2 D HA 0.277 4.917 4.640 0.001 0.000 0.211 2 D C 0.329 176.641 176.300 0.021 0.000 1.077 2 D CA 0.154 54.168 54.000 0.024 0.000 0.842 2 D CB 0.879 41.691 40.800 0.020 0.000 0.947 2 D HN 0.525 nan 8.370 nan 0.000 0.509 3 L N 1.719 123.055 121.223 0.188 0.000 2.325 3 L HA 0.344 4.684 4.340 0.001 0.000 0.279 3 L C 0.328 177.414 176.870 0.359 0.000 1.054 3 L CA -0.579 54.421 54.840 0.267 0.000 0.804 3 L CB 1.517 43.761 42.059 0.310 0.000 1.200 3 L HN -0.100 nan 8.230 nan 0.000 0.436 4 E N 2.818 123.166 120.200 0.248 0.000 2.248 4 E HA 0.448 4.799 4.350 0.001 0.000 0.267 4 E C -1.343 175.228 176.600 -0.048 0.000 0.877 4 E CA -1.030 55.481 56.400 0.185 0.000 0.759 4 E CB 2.647 32.408 29.700 0.102 0.000 1.182 4 E HN 0.276 nan 8.360 nan 0.000 0.418 5 L N 4.103 125.188 121.223 -0.230 0.000 2.278 5 L HA 0.423 4.764 4.340 0.001 0.000 0.287 5 L C -0.554 176.143 176.870 -0.287 0.000 1.072 5 L CA 0.294 54.765 54.840 -0.616 0.000 0.819 5 L CB -0.214 41.364 42.059 -0.802 0.000 1.176 5 L HN 0.785 nan 8.230 nan 0.000 0.435 6 R N 3.103 123.440 120.500 -0.272 0.000 2.747 6 R HA 0.662 5.002 4.340 0.001 0.000 0.272 6 R C -1.605 174.604 176.300 -0.152 0.000 1.032 6 R CA -1.129 54.876 56.100 -0.158 0.000 0.896 6 R CB 0.722 30.962 30.300 -0.100 0.000 1.253 6 R HN 0.159 nan 8.270 nan 0.000 0.461 7 V N 1.930 121.777 119.914 -0.111 0.000 2.715 7 V HA 0.085 4.205 4.120 0.001 0.000 0.299 7 V C 0.613 176.637 176.094 -0.117 0.000 1.054 7 V CA -0.480 61.756 62.300 -0.106 0.000 1.077 7 V CB 0.798 32.574 31.823 -0.078 0.000 0.972 7 V HN 0.604 nan 8.190 nan 0.000 0.484 8 L N 5.151 126.286 121.223 -0.147 0.000 2.543 8 L HA 0.131 4.472 4.340 0.001 0.000 0.285 8 L C 0.282 177.077 176.870 -0.124 0.000 1.236 8 L CA 1.035 55.765 54.840 -0.183 0.000 0.871 8 L CB -0.042 41.848 42.059 -0.282 0.000 1.121 8 L HN 0.769 nan 8.230 nan 0.000 0.501 9 E N 2.883 123.021 120.200 -0.104 0.000 2.320 9 E HA 0.179 4.529 4.350 0.001 0.000 0.264 9 E C -0.014 176.554 176.600 -0.054 0.000 0.923 9 E CA -0.683 55.678 56.400 -0.066 0.000 0.796 9 E CB 1.458 31.129 29.700 -0.048 0.000 1.262 9 E HN 0.690 nan 8.360 nan 0.000 0.428 10 E N 0.748 120.927 120.200 -0.036 0.000 2.110 10 E HA -0.190 4.160 4.350 0.001 0.000 0.193 10 E C 1.744 178.336 176.600 -0.013 0.000 0.988 10 E CA 1.561 57.947 56.400 -0.023 0.000 0.804 10 E CB 0.106 29.797 29.700 -0.016 0.000 0.745 10 E HN 0.482 nan 8.360 nan 0.000 0.458 11 S N 0.172 115.865 115.700 -0.012 0.000 2.515 11 S HA -0.092 4.378 4.470 0.001 0.000 0.231 11 S C 1.142 175.744 174.600 0.002 0.000 0.987 11 S CA 0.909 59.107 58.200 -0.003 0.000 0.936 11 S CB 0.033 63.232 63.200 -0.002 0.000 0.766 11 S HN 0.189 nan 8.310 nan 0.000 0.528 12 D N 1.599 121.995 120.400 -0.008 0.000 2.317 12 D HA 0.128 4.769 4.640 0.001 0.000 0.211 12 D C 1.826 178.149 176.300 0.039 0.000 0.966 12 D CA 0.347 54.349 54.000 0.004 0.000 0.876 12 D CB -0.202 40.575 40.800 -0.038 0.000 0.927 12 D HN 0.407 nan 8.370 nan 0.000 0.519 13 L N 0.576 121.816 121.223 0.029 0.000 2.079 13 L HA -0.182 4.158 4.340 0.001 0.000 0.210 13 L C 2.533 179.460 176.870 0.094 0.000 1.081 13 L CA 1.071 55.949 54.840 0.063 0.000 0.752 13 L CB -0.435 41.646 42.059 0.035 0.000 0.896 13 L HN 0.044 nan 8.230 nan 0.000 0.433 14 S N -1.064 114.671 115.700 0.059 0.000 2.357 14 S HA -0.199 4.271 4.470 0.001 0.000 0.221 14 S C 2.273 176.904 174.600 0.052 0.000 1.031 14 S CA 1.656 59.883 58.200 0.046 0.000 0.982 14 S CB -0.125 63.092 63.200 0.029 0.000 0.853 14 S HN 0.366 nan 8.310 nan 0.000 0.458 15 S N 0.051 115.788 115.700 0.062 0.000 2.399 15 S HA -0.175 4.296 4.470 0.001 0.000 0.231 15 S C 1.925 176.579 174.600 0.089 0.000 1.022 15 S CA 1.412 59.650 58.200 0.064 0.000 0.983 15 S CB -0.861 62.374 63.200 0.059 0.000 0.803 15 S HN 0.785 nan 8.310 nan 0.000 0.480 16 H N 0.250 119.324 119.070 0.006 0.000 2.293 16 H HA -0.083 4.474 4.556 0.001 0.000 0.300 16 H C 2.275 177.610 175.328 0.012 0.000 1.082 16 H CA 1.787 57.839 56.048 0.006 0.000 1.308 16 H CB -0.431 29.329 29.762 -0.002 0.000 1.375 16 H HN 0.419 nan 8.280 nan 0.000 0.495 17 L N 1.754 122.959 121.223 -0.030 0.000 2.043 17 L HA -0.191 4.149 4.340 0.001 0.000 0.212 17 L C 2.498 179.318 176.870 -0.084 0.000 1.075 17 L CA 2.181 56.968 54.840 -0.088 0.000 0.752 17 L CB -0.816 41.234 42.059 -0.016 0.000 0.891 17 L HN 0.369 nan 8.230 nan 0.000 0.432 18 E N -0.960 119.218 120.200 -0.036 0.000 2.085 18 E HA -0.285 4.066 4.350 0.001 0.000 0.194 18 E C 2.184 178.791 176.600 0.012 0.000 0.994 18 E CA 1.545 57.934 56.400 -0.018 0.000 0.801 18 E CB -0.275 29.434 29.700 0.014 0.000 0.743 18 E HN 0.469 nan 8.360 nan 0.000 0.453 19 L N 0.752 121.984 121.223 0.015 0.000 2.046 19 L HA -0.149 4.192 4.340 0.001 0.000 0.208 19 L C 2.059 178.960 176.870 0.052 0.000 1.077 19 L CA 1.585 56.471 54.840 0.076 0.000 0.747 19 L CB -0.394 41.665 42.059 -0.000 0.000 0.896 19 L HN 0.220 nan 8.230 nan 0.000 0.432 20 L N -0.499 120.658 121.223 -0.110 0.000 2.275 20 L HA -0.083 4.258 4.340 0.001 0.000 0.215 20 L C 2.409 179.234 176.870 -0.075 0.000 1.119 20 L CA 0.849 55.618 54.840 -0.118 0.000 0.790 20 L CB -1.181 40.755 42.059 -0.205 0.000 0.919 20 L HN 0.475 nan 8.230 nan 0.000 0.443 21 G N -1.302 107.438 108.800 -0.099 0.000 2.501 21 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 21 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 21 G C 1.286 176.042 174.900 -0.241 0.000 1.114 21 G CA 0.379 45.380 45.100 -0.165 0.000 0.757 21 G HN 0.477 nan 8.290 nan 0.000 0.559 22 H N -1.089 117.950 119.070 -0.052 0.000 2.551 22 H HA 0.153 4.710 4.556 0.001 0.000 0.266 22 H C 1.947 177.247 175.328 -0.047 0.000 0.977 22 H CA 0.254 56.275 56.048 -0.044 0.000 1.163 22 H CB 0.532 30.269 29.762 -0.042 0.000 1.381 22 H HN 0.266 nan 8.280 nan 0.000 0.581 23 L N 0.172 121.410 121.223 0.026 0.000 2.286 23 L HA 0.074 4.414 4.340 0.001 0.000 0.203 23 L C 0.700 177.558 176.870 -0.019 0.000 1.068 23 L CA 1.129 55.969 54.840 0.001 0.000 0.811 23 L CB 0.299 42.352 42.059 -0.008 0.000 0.989 23 L HN 0.210 nan 8.230 nan 0.000 0.467 24 T N -3.563 110.968 114.554 -0.038 0.000 2.661 24 T HA 0.269 4.620 4.350 0.001 0.000 0.305 24 T C -0.789 173.879 174.700 -0.054 0.000 1.441 24 T CA -1.012 61.065 62.100 -0.040 0.000 0.999 24 T CB 0.870 69.720 68.868 -0.031 0.000 1.650 24 T HN -0.230 nan 8.240 nan 0.000 0.489 25 E N 0.757 120.929 120.200 -0.046 0.000 2.585 25 E HA 0.419 4.769 4.350 0.001 0.000 0.252 25 E C -0.151 176.419 176.600 -0.049 0.000 0.981 25 E CA 0.487 56.858 56.400 -0.049 0.000 0.943 25 E CB 0.152 29.830 29.700 -0.037 0.000 0.923 25 E HN 0.845 nan 8.360 nan 0.000 0.486 26 A N 5.575 128.361 122.820 -0.058 0.000 3.159 26 A HA 0.326 4.647 4.320 0.001 0.000 0.330 26 A C -2.247 175.310 177.584 -0.046 0.000 1.032 26 A CA -1.300 50.704 52.037 -0.054 0.000 0.841 26 A CB -0.078 18.879 19.000 -0.071 0.000 1.093 26 A HN 0.404 nan 8.150 nan 0.000 0.478 27 P HA 0.308 nan 4.420 nan 0.000 0.271 27 P C -2.714 174.573 177.300 -0.022 0.000 1.233 27 P CA -0.713 62.370 63.100 -0.028 0.000 0.789 27 P CB 0.103 31.790 31.700 -0.022 0.000 0.951 28 P HA 0.382 nan 4.420 nan 0.000 0.277 28 P C -1.032 176.263 177.300 -0.008 0.000 1.240 28 P CA -0.203 62.889 63.100 -0.012 0.000 0.798 28 P CB 0.827 32.521 31.700 -0.010 0.000 0.979 29 L N 0.978 122.199 121.223 -0.003 0.000 2.409 29 L HA 0.332 4.673 4.340 0.001 0.000 0.262 29 L C 0.476 177.347 176.870 0.003 0.000 0.992 29 L CA -0.413 54.426 54.840 -0.000 0.000 0.817 29 L CB 2.002 44.062 42.059 0.002 0.000 1.350 29 L HN 0.410 nan 8.230 nan 0.000 0.411 30 S N 0.219 115.920 115.700 0.002 0.000 2.584 30 S HA 0.222 4.693 4.470 0.001 0.000 0.270 30 S C 1.313 175.916 174.600 0.005 0.000 1.346 30 S CA -0.149 58.053 58.200 0.003 0.000 1.018 30 S CB 1.098 64.299 63.200 0.002 0.000 0.899 30 S HN 0.862 nan 8.310 nan 0.000 0.542 31 G N 0.451 109.254 108.800 0.006 0.000 2.475 31 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 31 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 31 G C 1.108 176.011 174.900 0.005 0.000 1.125 31 G CA 0.891 45.995 45.100 0.007 0.000 0.755 31 G HN 0.591 nan 8.290 nan 0.000 0.565 32 V N 0.569 120.485 119.914 0.003 0.000 2.307 32 V HA -0.161 3.960 4.120 0.001 0.000 0.245 32 V C 2.676 178.772 176.094 0.002 0.000 1.045 32 V CA 2.286 64.587 62.300 0.002 0.000 1.024 32 V CB -0.568 31.256 31.823 0.001 0.000 0.651 32 V HN 0.474 nan 8.190 nan 0.000 0.449 33 E N 0.209 120.411 120.200 0.003 0.000 2.038 33 E HA -0.229 4.122 4.350 0.001 0.000 0.195 33 E C 2.241 178.845 176.600 0.006 0.000 1.000 33 E CA 1.548 57.950 56.400 0.003 0.000 0.803 33 E CB -0.326 29.376 29.700 0.002 0.000 0.750 33 E HN 0.462 nan 8.360 nan 0.000 0.448 34 L N 0.687 121.915 121.223 0.010 0.000 1.997 34 L HA -0.304 4.037 4.340 0.001 0.000 0.216 34 L C 2.615 179.491 176.870 0.011 0.000 1.074 34 L CA 1.414 56.264 54.840 0.016 0.000 0.763 34 L CB -0.608 41.463 42.059 0.021 0.000 0.890 34 L HN 0.197 nan 8.230 nan 0.000 0.434 35 A N -0.054 122.769 122.820 0.006 0.000 1.898 35 A HA -0.256 4.065 4.320 0.001 0.000 0.216 35 A C 2.039 179.623 177.584 -0.001 0.000 1.181 35 A CA 2.096 54.134 52.037 0.001 0.000 0.620 35 A CB -0.759 18.241 19.000 -0.001 0.000 0.819 35 A HN 0.518 nan 8.150 nan 0.000 0.442 36 N N 0.222 118.922 118.700 0.000 0.000 2.069 36 N HA -0.127 4.613 4.740 0.001 0.000 0.191 36 N C 1.456 176.965 175.510 -0.001 0.000 1.031 36 N CA 2.069 55.118 53.050 -0.001 0.000 0.852 36 N CB -0.407 38.079 38.487 -0.001 0.000 1.018 36 N HN 0.501 nan 8.380 nan 0.000 0.423 37 I N 0.146 120.717 120.570 0.003 0.000 2.226 37 I HA -0.201 3.969 4.170 0.001 0.000 0.245 37 I C 2.311 178.430 176.117 0.004 0.000 1.100 37 I CA 1.080 62.383 61.300 0.004 0.000 1.374 37 I CB -0.407 37.600 38.000 0.011 0.000 1.057 37 I HN 0.220 nan 8.210 nan 0.000 0.413 38 A N 0.649 123.472 122.820 0.004 0.000 1.902 38 A HA -0.235 4.086 4.320 0.001 0.000 0.217 38 A C 1.898 179.475 177.584 -0.012 0.000 1.181 38 A CA 2.153 54.187 52.037 -0.005 0.000 0.623 38 A CB -0.590 18.404 19.000 -0.010 0.000 0.818 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 D N -0.225 120.169 120.400 -0.010 0.000 2.084 39 D HA -0.148 4.493 4.640 0.001 0.000 0.194 39 D C 2.048 178.341 176.300 -0.011 0.000 0.990 39 D CA 1.470 55.464 54.000 -0.011 0.000 0.826 39 D CB -0.506 40.289 40.800 -0.009 0.000 0.971 39 D HN 0.449 nan 8.370 nan 0.000 0.453 40 M N 0.207 119.802 119.600 -0.008 0.000 2.089 40 M HA -0.221 4.260 4.480 0.001 0.000 0.257 40 M C 2.285 178.578 176.300 -0.012 0.000 1.071 40 M CA 1.624 56.918 55.300 -0.009 0.000 1.096 40 M CB -0.261 32.335 32.600 -0.007 0.000 1.330 40 M HN -0.045 nan 8.290 nan 0.000 0.403 41 R N -0.804 119.690 120.500 -0.010 0.000 2.092 41 R HA -0.104 4.237 4.340 0.001 0.000 0.231 41 R C 2.310 178.601 176.300 -0.016 0.000 1.119 41 R CA 1.254 57.346 56.100 -0.012 0.000 0.970 41 R CB -0.294 30.002 30.300 -0.006 0.000 0.864 41 R HN 0.327 nan 8.270 nan 0.000 0.440 42 R N 0.796 121.286 120.500 -0.017 0.000 2.075 42 R HA -0.061 4.280 4.340 0.001 0.000 0.232 42 R C 2.141 178.430 176.300 -0.018 0.000 1.126 42 R CA 1.348 57.436 56.100 -0.020 0.000 0.963 42 R CB 0.066 30.353 30.300 -0.022 0.000 0.858 42 R HN 0.110 nan 8.270 nan 0.000 0.435 43 R N -0.292 120.199 120.500 -0.016 0.000 2.096 43 R HA -0.052 4.289 4.340 0.001 0.000 0.235 43 R C 2.095 178.385 176.300 -0.017 0.000 1.127 43 R CA 1.220 57.311 56.100 -0.015 0.000 0.968 43 R CB -0.263 30.029 30.300 -0.012 0.000 0.861 43 R HN 0.206 nan 8.270 nan 0.000 0.440 44 A N 0.369 123.178 122.820 -0.019 0.000 2.216 44 A HA 0.083 4.404 4.320 0.001 0.000 0.214 44 A C 1.449 179.018 177.584 -0.026 0.000 1.160 44 A CA 1.022 53.044 52.037 -0.024 0.000 0.725 44 A CB -0.388 18.595 19.000 -0.028 0.000 0.784 44 A HN 0.503 nan 8.150 nan 0.000 0.472 45 G N -1.306 107.482 108.800 -0.021 0.000 2.137 45 G HA2 -0.216 3.745 3.960 0.001 0.000 0.237 45 G HA3 -0.216 3.745 3.960 0.001 0.000 0.237 45 G C 0.021 174.911 174.900 -0.016 0.000 1.002 45 G CA 0.191 45.280 45.100 -0.019 0.000 0.702 45 G HN 0.464 nan 8.290 nan 0.000 0.515 46 I N 0.483 121.043 120.570 -0.017 0.000 2.474 46 I HA 0.430 4.601 4.170 0.001 0.000 0.287 46 I C 0.564 176.671 176.117 -0.016 0.000 1.048 46 I CA -0.707 60.585 61.300 -0.013 0.000 1.383 46 I CB 1.628 39.621 38.000 -0.012 0.000 1.412 46 I HN -0.091 nan 8.210 nan 0.000 0.531 47 V N 5.164 125.070 119.914 -0.013 0.000 2.384 47 V HA 0.322 4.443 4.120 0.001 0.000 0.287 47 V C -0.059 176.020 176.094 -0.025 0.000 1.020 47 V CA -0.499 61.787 62.300 -0.023 0.000 0.850 47 V CB 1.669 33.480 31.823 -0.020 0.000 0.987 47 V HN 0.723 nan 8.190 nan 0.000 0.436 48 T N 5.779 120.305 114.554 -0.048 0.000 2.756 48 T HA 0.427 4.777 4.350 0.001 0.000 0.290 48 T C -0.170 174.474 174.700 -0.093 0.000 0.985 48 T CA -0.740 61.324 62.100 -0.060 0.000 0.955 48 T CB 0.723 69.535 68.868 -0.093 0.000 0.930 48 T HN 0.387 nan 8.240 nan 0.000 0.451 49 K N 2.268 122.620 120.400 -0.081 0.000 2.110 49 K HA 0.736 5.056 4.320 0.001 0.000 0.263 49 K C -0.662 175.849 176.600 -0.147 0.000 0.975 49 K CA -0.766 55.442 56.287 -0.132 0.000 0.895 49 K CB 2.348 34.762 32.500 -0.144 0.000 1.060 49 K HN 0.319 nan 8.250 nan 0.000 0.448 50 V N 2.930 122.714 119.914 -0.217 0.000 2.760 50 V HA 0.391 4.512 4.120 0.001 0.000 0.309 50 V C -1.314 174.611 176.094 -0.282 0.000 1.077 50 V CA -0.877 61.325 62.300 -0.162 0.000 0.910 50 V CB 1.705 33.448 31.823 -0.133 0.000 1.008 50 V HN 0.541 nan 8.190 nan 0.000 0.424 51 F N 3.765 123.641 119.950 -0.122 0.000 2.411 51 F HA 0.534 5.062 4.527 0.001 0.000 0.350 51 F C 0.358 176.079 175.800 -0.132 0.000 1.114 51 F CA -0.047 57.850 58.000 -0.172 0.000 1.135 51 F CB 1.208 40.066 39.000 -0.237 0.000 1.120 51 F HN 0.488 nan 8.300 nan 0.000 0.495 52 C N 5.641 124.990 119.300 0.081 0.000 2.379 52 C HA 0.308 4.769 4.460 0.001 0.000 0.323 52 C C -0.015 175.013 174.990 0.064 0.000 1.262 52 C CA -0.695 58.349 59.018 0.043 0.000 1.581 52 C CB -0.040 27.707 27.740 0.012 0.000 2.221 52 C HN 0.828 nan 8.230 nan 0.000 0.497 53 H N 4.656 123.690 119.070 -0.060 0.000 3.205 53 H HA 0.207 4.763 4.556 0.001 0.000 0.262 53 H C 1.247 176.587 175.328 0.020 0.000 1.333 53 H CA 1.091 57.121 56.048 -0.029 0.000 1.499 53 H CB 1.036 30.758 29.762 -0.067 0.000 1.609 53 H HN 1.046 nan 8.280 nan 0.000 0.498 54 Q N 5.558 125.247 119.800 -0.184 0.000 2.065 54 Q HA -0.184 4.157 4.340 0.001 0.000 0.213 54 Q C -0.869 175.073 176.000 -0.097 0.000 1.012 54 Q CA 1.983 57.718 55.803 -0.114 0.000 0.876 54 Q CB -2.086 26.598 28.738 -0.090 0.000 0.954 54 Q HN 0.616 nan 8.270 nan 0.000 0.413 55 P HA -0.012 nan 4.420 nan 0.000 0.233 55 P C 1.057 178.412 177.300 0.093 0.000 1.167 55 P CA 1.695 64.774 63.100 -0.034 0.000 0.770 55 P CB 0.138 31.814 31.700 -0.040 0.000 0.837 56 T N -6.576 108.105 114.554 0.212 0.000 2.990 56 T HA 0.383 4.734 4.350 0.001 0.000 0.249 56 T C 1.685 176.456 174.700 0.119 0.000 1.039 56 T CA 0.640 62.856 62.100 0.193 0.000 1.036 56 T CB -0.294 68.711 68.868 0.228 0.000 0.994 56 T HN 0.152 nan 8.240 nan 0.000 0.489 57 G N 1.961 110.824 108.800 0.105 0.000 2.241 57 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 57 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 57 G C 0.275 175.215 174.900 0.066 0.000 0.998 57 G CA -0.113 45.025 45.100 0.063 0.000 0.621 57 G HN 0.661 nan 8.290 nan 0.000 0.519 58 R N 0.670 121.223 120.500 0.090 0.000 2.504 58 R HA 0.136 4.477 4.340 0.001 0.000 0.291 58 R C 0.507 176.820 176.300 0.022 0.000 0.974 58 R CA 0.117 56.248 56.100 0.051 0.000 1.077 58 R CB 0.150 30.467 30.300 0.028 0.000 0.926 58 R HN 0.210 nan 8.270 nan 0.000 0.407 59 I N 5.582 126.165 120.570 0.023 0.000 2.379 59 I HA -0.024 4.147 4.170 0.001 0.000 0.290 59 I C 1.368 177.469 176.117 -0.026 0.000 1.063 59 I CA 0.273 61.588 61.300 0.026 0.000 1.351 59 I CB 1.078 39.136 38.000 0.097 0.000 1.410 59 I HN 0.491 nan 8.210 nan 0.000 0.505 60 V N 3.086 122.940 119.914 -0.100 0.000 3.528 60 V HA 0.607 4.728 4.120 0.001 0.000 0.294 60 V C 0.638 176.672 176.094 -0.100 0.000 1.404 60 V CA 0.062 62.229 62.300 -0.223 0.000 1.065 60 V CB 0.356 31.755 31.823 -0.707 0.000 0.904 60 V HN 0.739 nan 8.190 nan 0.000 0.435 61 G N -0.661 108.161 108.800 0.037 0.000 2.746 61 G HA2 0.574 4.535 3.960 0.001 0.000 0.297 61 G HA3 0.574 4.535 3.960 0.001 0.000 0.297 61 G C -1.523 173.458 174.900 0.134 0.000 1.426 61 G CA 0.049 45.221 45.100 0.119 0.000 0.989 61 G HN 0.307 nan 8.290 nan 0.000 0.520 62 S N -0.535 115.237 115.700 0.119 0.000 2.546 62 S HA 0.921 5.392 4.470 0.001 0.000 0.274 62 S C -0.625 174.039 174.600 0.106 0.000 1.121 62 S CA 0.157 58.442 58.200 0.141 0.000 0.887 62 S CB 1.725 65.098 63.200 0.288 0.000 1.094 62 S HN 2.082 nan 8.310 nan 0.000 0.474 63 A N 2.236 125.106 122.820 0.082 0.000 2.547 63 A HA 0.787 5.108 4.320 0.001 0.000 0.297 63 A C -0.892 176.726 177.584 0.057 0.000 1.056 63 A CA -0.584 51.500 52.037 0.077 0.000 0.688 63 A CB 1.808 20.859 19.000 0.085 0.000 1.282 63 A HN 0.674 nan 8.150 nan 0.000 0.400 64 S N 0.268 116.005 115.700 0.061 0.000 2.501 64 S HA 0.694 5.165 4.470 0.001 0.000 0.301 64 S C -1.007 173.619 174.600 0.043 0.000 1.096 64 S CA -0.399 57.827 58.200 0.044 0.000 1.063 64 S CB 1.334 64.563 63.200 0.048 0.000 1.042 64 S HN 0.954 nan 8.310 nan 0.000 0.494 65 L N 3.902 125.145 121.223 0.033 0.000 2.349 65 L HA 0.688 5.029 4.340 0.001 0.000 0.278 65 L C -0.833 176.058 176.870 0.036 0.000 0.996 65 L CA -0.578 54.288 54.840 0.044 0.000 0.825 65 L CB 1.475 43.556 42.059 0.037 0.000 1.243 65 L HN 0.691 nan 8.230 nan 0.000 0.412 66 M N 6.124 125.757 119.600 0.055 0.000 2.144 66 M HA 0.484 4.965 4.480 0.001 0.000 0.356 66 M C -1.298 175.055 176.300 0.088 0.000 1.217 66 M CA 0.120 55.439 55.300 0.033 0.000 1.087 66 M CB 0.606 33.177 32.600 -0.048 0.000 1.609 66 M HN 0.531 nan 8.290 nan 0.000 0.467 67 I N 5.062 125.657 120.570 0.042 0.000 2.354 67 I HA 0.301 4.472 4.170 0.001 0.000 0.286 67 I C -0.543 175.592 176.117 0.029 0.000 1.007 67 I CA -0.399 60.925 61.300 0.041 0.000 1.167 67 I CB 0.974 38.981 38.000 0.011 0.000 1.320 67 I HN 0.556 nan 8.210 nan 0.000 0.458 68 Q N 9.674 129.510 119.800 0.061 0.000 2.357 68 Q HA 0.462 4.802 4.340 0.001 0.000 0.266 68 Q C -2.668 173.337 176.000 0.008 0.000 1.021 68 Q CA -1.789 54.044 55.803 0.050 0.000 0.784 68 Q CB 2.362 31.191 28.738 0.152 0.000 1.243 68 Q HN 0.243 nan 8.270 nan 0.000 0.465 69 P HA 0.341 nan 4.420 nan 0.000 0.278 69 P C -1.021 176.188 177.300 -0.151 0.000 1.238 69 P CA -0.223 62.820 63.100 -0.095 0.000 0.794 69 P CB 1.189 32.811 31.700 -0.130 0.000 0.955 70 K N 1.206 121.516 120.400 -0.149 0.000 2.482 70 K HA 0.377 4.698 4.320 0.001 0.000 0.257 70 K C 0.285 176.777 176.600 -0.180 0.000 0.969 70 K CA -0.579 55.616 56.287 -0.153 0.000 0.842 70 K CB 1.554 34.070 32.500 0.027 0.000 1.359 70 K HN 0.223 nan 8.250 nan 0.000 0.441 71 F N 0.487 120.462 119.950 0.041 0.000 2.512 71 F HA -0.080 4.447 4.527 -0.000 0.000 0.296 71 F C 1.670 177.482 175.800 0.020 0.000 1.110 71 F CA 0.215 58.231 58.000 0.026 0.000 1.446 71 F CB 0.309 39.320 39.000 0.019 0.000 1.092 71 F HN 0.487 nan 8.300 nan 0.000 0.554 72 T N -1.705 112.960 114.554 0.185 0.000 2.849 72 T HA 0.288 4.639 4.350 0.001 0.000 0.284 72 T C 0.620 175.341 174.700 0.036 0.000 1.004 72 T CA -0.722 61.435 62.100 0.095 0.000 1.021 72 T CB 1.151 70.061 68.868 0.070 0.000 1.013 72 T HN 0.152 nan 8.240 nan 0.000 0.527 73 R N 0.123 120.605 120.500 -0.030 0.000 3.531 73 R HA -0.172 4.168 4.340 0.001 0.000 0.280 73 R C 1.194 177.473 176.300 -0.036 0.000 1.130 73 R CA 0.846 56.886 56.100 -0.099 0.000 0.757 73 R CB -2.544 27.595 30.300 -0.269 0.000 1.218 73 R HN 1.893 nan 8.270 nan 0.000 0.454 74 G N -1.429 107.372 108.800 0.003 0.000 2.168 74 G HA2 -0.170 3.791 3.960 0.001 0.000 0.257 74 G HA3 -0.170 3.791 3.960 0.001 0.000 0.257 74 G C 1.002 175.923 174.900 0.035 0.000 0.997 74 G CA 1.334 46.446 45.100 0.021 0.000 0.708 74 G HN 1.614 nan 8.290 nan 0.000 0.520 75 G N -1.592 107.235 108.800 0.045 0.000 2.157 75 G HA2 -0.265 3.695 3.960 0.001 0.000 0.248 75 G HA3 -0.265 3.695 3.960 0.001 0.000 0.248 75 G C 0.416 175.340 174.900 0.039 0.000 0.979 75 G CA 0.748 45.866 45.100 0.028 0.000 0.650 75 G HN 0.987 nan 8.290 nan 0.000 0.529 76 R N 0.853 121.399 120.500 0.078 0.000 2.484 76 R HA 0.467 4.808 4.340 0.001 0.000 0.293 76 R C 1.128 177.530 176.300 0.170 0.000 1.023 76 R CA 0.479 56.661 56.100 0.138 0.000 1.037 76 R CB 0.522 30.951 30.300 0.215 0.000 0.951 76 R HN 0.571 nan 8.270 nan 0.000 0.418 77 A N 3.159 126.021 122.820 0.071 0.000 2.406 77 A HA 0.255 4.575 4.320 0.001 0.000 0.243 77 A C -0.091 177.427 177.584 -0.111 0.000 1.082 77 A CA -0.378 51.659 52.037 0.001 0.000 0.786 77 A CB 0.724 19.715 19.000 -0.016 0.000 1.029 77 A HN 0.474 nan 8.150 nan 0.000 0.495 78 V N 1.142 120.970 119.914 -0.143 0.000 2.417 78 V HA 0.552 4.673 4.120 0.001 0.000 0.291 78 V C 0.951 176.928 176.094 -0.195 0.000 1.024 78 V CA -0.095 62.023 62.300 -0.304 0.000 0.861 78 V CB 1.429 33.046 31.823 -0.343 0.000 0.985 78 V HN 1.164 nan 8.190 nan 0.000 0.436 79 G N 2.739 111.405 108.800 -0.224 0.000 2.390 79 G HA2 0.521 4.482 3.960 0.001 0.000 0.270 79 G HA3 0.521 4.482 3.960 0.001 0.000 0.270 79 G C -0.870 173.910 174.900 -0.200 0.000 1.211 79 G CA -0.194 44.848 45.100 -0.098 0.000 0.842 79 G HN 0.808 nan 8.290 nan 0.000 0.519 80 H N 0.912 119.966 119.070 -0.026 0.000 2.658 80 H HA 0.385 4.942 4.556 0.002 0.000 0.337 80 H C -0.035 175.289 175.328 -0.006 0.000 1.009 80 H CA -0.696 55.342 56.048 -0.017 0.000 1.231 80 H CB 1.443 31.190 29.762 -0.025 0.000 1.508 80 H HN 0.341 nan 8.280 nan 0.000 0.517 81 I N 3.270 123.899 120.570 0.099 0.000 2.396 81 I HA 0.284 4.455 4.170 0.001 0.000 0.292 81 I C 0.139 176.274 176.117 0.031 0.000 0.999 81 I CA -0.222 61.111 61.300 0.056 0.000 1.310 81 I CB 1.064 39.082 38.000 0.030 0.000 1.404 81 I HN 0.743 nan 8.210 nan 0.000 0.496 82 E N 3.932 124.155 120.200 0.038 0.000 2.430 82 E HA 0.321 4.672 4.350 0.001 0.000 0.279 82 E C -1.436 175.189 176.600 0.041 0.000 1.003 82 E CA -0.850 55.566 56.400 0.028 0.000 0.801 82 E CB 1.536 31.248 29.700 0.020 0.000 1.313 82 E HN 0.476 nan 8.360 nan 0.000 0.459 83 D N 0.053 120.473 120.400 0.034 0.000 2.705 83 D HA -0.115 4.526 4.640 0.001 0.000 0.240 83 D C -0.679 175.650 176.300 0.047 0.000 1.137 83 D CA 0.757 54.775 54.000 0.031 0.000 0.677 83 D CB -1.382 39.433 40.800 0.025 0.000 1.049 83 D HN 0.306 nan 8.370 nan 0.000 0.427 84 V N 0.109 120.059 119.914 0.060 0.000 2.498 84 V HA 0.600 4.721 4.120 0.001 0.000 0.279 84 V C 0.725 176.827 176.094 0.013 0.000 1.048 84 V CA -0.480 61.858 62.300 0.064 0.000 0.967 84 V CB 2.044 33.938 31.823 0.118 0.000 0.988 84 V HN 0.167 nan 8.190 nan 0.000 0.473 85 V N 6.214 126.133 119.914 0.008 0.000 2.882 85 V HA 0.693 4.814 4.120 0.001 0.000 0.295 85 V C -1.017 175.066 176.094 -0.018 0.000 1.273 85 V CA -0.293 61.995 62.300 -0.020 0.000 0.949 85 V CB 2.452 34.273 31.823 -0.004 0.000 1.071 85 V HN 0.946 nan 8.190 nan 0.000 0.432 86 V N 2.381 122.260 119.914 -0.059 0.000 2.914 86 V HA 0.737 4.858 4.120 0.001 0.000 0.314 86 V C -0.263 175.757 176.094 -0.122 0.000 1.084 86 V CA -0.636 61.627 62.300 -0.063 0.000 0.963 86 V CB 1.864 33.654 31.823 -0.055 0.000 1.025 86 V HN 1.024 nan 8.190 nan 0.000 0.432 87 D N 3.892 124.221 120.400 -0.118 0.000 2.458 87 D HA 0.288 4.929 4.640 0.001 0.000 0.243 87 D C -1.635 174.589 176.300 -0.128 0.000 1.146 87 D CA -0.910 52.979 54.000 -0.185 0.000 0.877 87 D CB 1.699 42.470 40.800 -0.050 0.000 1.176 87 D HN 0.454 nan 8.370 nan 0.000 0.461 88 P HA -0.155 nan 4.420 nan 0.000 0.217 88 P C 0.757 178.003 177.300 -0.090 0.000 1.148 88 P CA 1.024 64.037 63.100 -0.146 0.000 0.834 88 P CB 0.207 31.820 31.700 -0.144 0.000 0.783 89 S N -2.686 112.975 115.700 -0.064 0.000 2.481 89 S HA -0.056 4.415 4.470 0.001 0.000 0.231 89 S C 0.747 175.147 174.600 -0.334 0.000 0.996 89 S CA 0.820 58.917 58.200 -0.172 0.000 0.942 89 S CB -0.672 62.415 63.200 -0.187 0.000 0.768 89 S HN 0.276 nan 8.310 nan 0.000 0.520 90 Y N 1.094 121.323 120.300 -0.120 0.000 2.636 90 Y HA 0.366 4.917 4.550 0.001 0.000 0.260 90 Y C 0.721 176.545 175.900 -0.126 0.000 1.177 90 Y CA -0.612 57.415 58.100 -0.121 0.000 1.209 90 Y CB 0.208 38.587 38.460 -0.135 0.000 1.166 90 Y HN -0.067 nan 8.280 nan 0.000 0.531 91 R N -0.238 120.247 120.500 -0.025 0.000 2.457 91 R HA 0.471 4.812 4.340 0.001 0.000 0.284 91 R C 0.975 177.246 176.300 -0.048 0.000 1.024 91 R CA 0.391 56.462 56.100 -0.048 0.000 1.025 91 R CB 0.974 31.231 30.300 -0.071 0.000 1.063 91 R HN 0.442 nan 8.270 nan 0.000 0.493 92 G N 0.772 109.551 108.800 -0.036 0.000 2.159 92 G HA2 -0.318 3.643 3.960 0.001 0.000 0.256 92 G HA3 -0.318 3.643 3.960 0.001 0.000 0.256 92 G C 0.443 175.339 174.900 -0.007 0.000 0.977 92 G CA 0.262 45.352 45.100 -0.017 0.000 0.652 92 G HN 0.690 nan 8.290 nan 0.000 0.531 93 A N -0.104 122.707 122.820 -0.015 0.000 2.465 93 A HA 0.652 4.973 4.320 0.001 0.000 0.255 93 A C 2.221 179.800 177.584 -0.008 0.000 1.274 93 A CA 1.440 53.471 52.037 -0.011 0.000 0.920 93 A CB -0.320 18.667 19.000 -0.021 0.000 1.033 93 A HN 2.339 nan 8.150 nan 0.000 0.516 94 G N -0.418 108.390 108.800 0.014 0.000 2.153 94 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 94 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 94 G C 0.850 175.759 174.900 0.014 0.000 0.994 94 G CA 0.549 45.678 45.100 0.047 0.000 0.698 94 G HN 0.414 nan 8.290 nan 0.000 0.521 95 L N -0.071 121.097 121.223 -0.092 0.000 2.056 95 L HA 0.030 4.371 4.340 0.001 0.000 0.207 95 L C 3.100 180.028 176.870 0.098 0.000 1.078 95 L CA 1.846 56.552 54.840 -0.223 0.000 0.749 95 L CB -0.932 40.837 42.059 -0.484 0.000 0.901 95 L HN 0.368 nan 8.230 nan 0.000 0.433 96 G N 0.270 109.146 108.800 0.126 0.000 2.418 96 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 96 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 96 G C 1.666 176.797 174.900 0.384 0.000 1.158 96 G CA 0.375 45.625 45.100 0.251 0.000 0.771 96 G HN 0.209 nan 8.290 nan 0.000 0.545 97 K N 1.079 121.668 120.400 0.316 0.000 2.020 97 K HA -0.095 4.226 4.320 0.001 0.000 0.212 97 K C 2.861 179.543 176.600 0.136 0.000 1.050 97 K CA 1.375 57.727 56.287 0.108 0.000 0.929 97 K CB -0.826 31.698 32.500 0.039 0.000 0.714 97 K HN 0.284 nan 8.250 nan 0.000 0.443 98 A N 1.485 124.413 122.820 0.180 0.000 1.972 98 A HA -0.093 4.227 4.320 0.001 0.000 0.219 98 A C 2.364 180.043 177.584 0.158 0.000 1.169 98 A CA 1.082 53.242 52.037 0.204 0.000 0.635 98 A CB -0.564 18.616 19.000 0.300 0.000 0.810 98 A HN 0.162 nan 8.150 nan 0.000 0.446 99 L N -0.343 120.996 121.223 0.193 0.000 2.005 99 L HA -0.171 4.170 4.340 0.001 0.000 0.207 99 L C 2.440 179.374 176.870 0.108 0.000 1.072 99 L CA 0.849 55.751 54.840 0.102 0.000 0.744 99 L CB -0.511 41.633 42.059 0.141 0.000 0.895 99 L HN 0.287 nan 8.230 nan 0.000 0.433 100 I N -0.203 120.465 120.570 0.164 0.000 2.076 100 I HA -0.350 3.821 4.170 0.001 0.000 0.237 100 I C 2.667 178.882 176.117 0.164 0.000 1.059 100 I CA 1.906 63.319 61.300 0.188 0.000 1.317 100 I CB -1.144 36.988 38.000 0.221 0.000 1.037 100 I HN 0.312 nan 8.210 nan 0.000 0.398 101 M N 0.108 119.788 119.600 0.133 0.000 2.103 101 M HA -0.310 4.171 4.480 0.001 0.000 0.255 101 M C 2.028 178.375 176.300 0.079 0.000 1.074 101 M CA 2.463 57.825 55.300 0.103 0.000 1.090 101 M CB -0.883 31.771 32.600 0.090 0.000 1.325 101 M HN 0.260 nan 8.290 nan 0.000 0.403 102 D N 0.467 120.904 120.400 0.063 0.000 2.117 102 D HA -0.123 4.518 4.640 0.001 0.000 0.197 102 D C 1.900 178.216 176.300 0.026 0.000 0.987 102 D CA 1.179 55.195 54.000 0.027 0.000 0.829 102 D CB 0.009 40.794 40.800 -0.025 0.000 0.961 102 D HN 0.315 nan 8.370 nan 0.000 0.460 103 L N -0.344 120.906 121.223 0.045 0.000 2.156 103 L HA -0.082 4.259 4.340 0.001 0.000 0.208 103 L C 2.535 179.441 176.870 0.060 0.000 1.095 103 L CA 0.340 55.209 54.840 0.048 0.000 0.770 103 L CB -0.337 41.761 42.059 0.065 0.000 0.914 103 L HN 0.292 nan 8.230 nan 0.000 0.439 104 C N -0.043 119.308 119.300 0.085 0.000 2.429 104 C HA -0.149 4.312 4.460 0.001 0.000 0.277 104 C C 2.790 177.792 174.990 0.021 0.000 1.262 104 C CA 0.899 59.951 59.018 0.058 0.000 1.733 104 C CB -0.490 27.288 27.740 0.064 0.000 2.010 104 C HN 0.513 nan 8.230 nan 0.000 0.483 105 E N 1.258 121.473 120.200 0.025 0.000 2.072 105 E HA -0.098 4.253 4.350 0.001 0.000 0.191 105 E C 1.842 178.447 176.600 0.007 0.000 0.985 105 E CA 1.245 57.654 56.400 0.014 0.000 0.801 105 E CB -0.445 29.267 29.700 0.020 0.000 0.750 105 E HN 0.609 nan 8.360 nan 0.000 0.452 106 I N 0.235 120.810 120.570 0.008 0.000 2.208 106 I HA -0.293 3.878 4.170 0.001 0.000 0.245 106 I C 2.184 178.300 176.117 -0.001 0.000 1.097 106 I CA 1.312 62.613 61.300 0.002 0.000 1.363 106 I CB -0.406 37.593 38.000 -0.000 0.000 1.051 106 I HN 0.044 nan 8.210 nan 0.000 0.413 107 S N 0.644 116.343 115.700 -0.001 0.000 2.383 107 S HA -0.188 4.282 4.470 0.001 0.000 0.229 107 S C 2.025 176.613 174.600 -0.020 0.000 1.030 107 S CA 1.281 59.473 58.200 -0.014 0.000 1.002 107 S CB -0.353 62.833 63.200 -0.022 0.000 0.829 107 S HN 0.424 nan 8.310 nan 0.000 0.467 108 R N 1.286 121.777 120.500 -0.015 0.000 2.075 108 R HA 0.011 4.352 4.340 0.001 0.000 0.232 108 R C 2.609 178.906 176.300 -0.004 0.000 1.126 108 R CA 1.523 57.616 56.100 -0.012 0.000 0.963 108 R CB -0.515 29.779 30.300 -0.010 0.000 0.858 108 R HN 0.325 nan 8.270 nan 0.000 0.435 109 S N 1.198 116.896 115.700 -0.003 0.000 2.400 109 S HA -0.121 4.350 4.470 0.001 0.000 0.232 109 S C 1.372 175.971 174.600 -0.001 0.000 1.025 109 S CA 1.305 59.505 58.200 -0.001 0.000 0.993 109 S CB -0.056 63.144 63.200 -0.001 0.000 0.808 109 S HN 0.273 nan 8.310 nan 0.000 0.478 110 K N 0.521 120.918 120.400 -0.004 0.000 2.437 110 K HA 0.298 4.619 4.320 0.001 0.000 0.198 110 K C 1.049 177.649 176.600 -0.000 0.000 1.024 110 K CA 0.336 56.621 56.287 -0.004 0.000 1.148 110 K CB 0.193 32.689 32.500 -0.007 0.000 0.860 110 K HN 0.377 nan 8.250 nan 0.000 0.515 111 G N 0.720 109.522 108.800 0.004 0.000 2.143 111 G HA2 -0.285 3.676 3.960 0.001 0.000 0.249 111 G HA3 -0.285 3.676 3.960 0.001 0.000 0.249 111 G C 0.283 175.200 174.900 0.028 0.000 0.981 111 G CA -0.196 44.914 45.100 0.017 0.000 0.665 111 G HN 0.361 nan 8.290 nan 0.000 0.528 112 C N 0.445 119.741 119.300 -0.007 0.000 2.657 112 C HA 0.392 4.853 4.460 0.001 0.000 0.420 112 C C 1.824 176.793 174.990 -0.035 0.000 1.323 112 C CA 0.664 59.648 59.018 -0.057 0.000 1.894 112 C CB -0.722 26.950 27.740 -0.114 0.000 2.681 112 C HN 0.629 nan 8.230 nan 0.000 0.613 113 Y N 1.050 121.322 120.300 -0.046 0.000 2.482 113 Y HA 0.297 4.847 4.550 0.001 0.000 0.270 113 Y C 0.587 176.444 175.900 -0.071 0.000 1.152 113 Y CA -0.091 57.978 58.100 -0.052 0.000 1.292 113 Y CB -0.319 38.114 38.460 -0.045 0.000 1.070 113 Y HN 0.708 nan 8.280 nan 0.000 0.528 114 K N -0.646 119.462 120.400 -0.486 0.000 2.625 114 K HA 0.632 4.953 4.320 0.001 0.000 0.284 114 K C -2.235 174.166 176.600 -0.332 0.000 0.984 114 K CA -0.935 55.131 56.287 -0.368 0.000 0.865 114 K CB 1.793 34.071 32.500 -0.370 0.000 1.468 114 K HN -0.136 nan 8.250 nan 0.000 0.407 115 V N 2.198 121.983 119.914 -0.214 0.000 2.577 115 V HA 0.512 4.633 4.120 0.001 0.000 0.303 115 V C -0.183 175.925 176.094 0.024 0.000 1.042 115 V CA -0.763 61.480 62.300 -0.095 0.000 0.872 115 V CB 1.187 33.038 31.823 0.046 0.000 0.998 115 V HN 0.799 nan 8.190 nan 0.000 0.423 116 I N 3.885 124.421 120.570 -0.057 0.000 2.693 116 I HA 0.969 5.139 4.170 0.001 0.000 0.303 116 I C -0.787 175.319 176.117 -0.017 0.000 1.025 116 I CA -0.915 60.375 61.300 -0.015 0.000 1.086 116 I CB 2.022 39.947 38.000 -0.125 0.000 1.268 116 I HN 0.589 nan 8.210 nan 0.000 0.440 117 L N 0.971 122.147 121.223 -0.078 0.000 2.654 117 L HA 0.742 5.083 4.340 0.001 0.000 0.257 117 L C -1.691 175.074 176.870 -0.175 0.000 1.093 117 L CA -0.625 54.110 54.840 -0.176 0.000 0.903 117 L CB 1.360 43.169 42.059 -0.417 0.000 1.520 117 L HN 0.435 nan 8.230 nan 0.000 0.402 118 D N 0.429 120.726 120.400 -0.173 0.000 2.505 118 D HA 0.629 5.270 4.640 0.001 0.000 0.249 118 D C -1.250 174.967 176.300 -0.138 0.000 1.082 118 D CA -0.048 53.885 54.000 -0.112 0.000 0.839 118 D CB 2.233 43.008 40.800 -0.041 0.000 1.317 118 D HN 0.668 nan 8.370 nan 0.000 0.497 119 S N 0.546 116.197 115.700 -0.082 0.000 2.536 119 S HA 0.563 5.034 4.470 0.001 0.000 0.298 119 S C -0.035 174.607 174.600 0.070 0.000 1.083 119 S CA -0.623 57.600 58.200 0.040 0.000 0.995 119 S CB 0.874 64.160 63.200 0.144 0.000 1.058 119 S HN 0.386 nan 8.310 nan 0.000 0.488 120 S N 2.718 118.473 115.700 0.091 0.000 2.600 120 S HA 0.262 4.733 4.470 0.001 0.000 0.265 120 S C 0.988 175.630 174.600 0.070 0.000 1.325 120 S CA -0.224 58.011 58.200 0.059 0.000 1.002 120 S CB 0.615 63.839 63.200 0.039 0.000 0.921 120 S HN 0.851 nan 8.310 nan 0.000 0.554 121 E N 1.366 121.595 120.200 0.047 0.000 2.160 121 E HA -0.207 4.144 4.350 0.001 0.000 0.195 121 E C 1.996 178.626 176.600 0.049 0.000 0.991 121 E CA 1.951 58.379 56.400 0.047 0.000 0.810 121 E CB -0.260 29.459 29.700 0.032 0.000 0.742 121 E HN 0.812 nan 8.360 nan 0.000 0.466 122 K N -0.780 119.641 120.400 0.035 0.000 2.057 122 K HA 0.003 4.323 4.320 0.001 0.000 0.206 122 K C 1.934 178.551 176.600 0.028 0.000 1.050 122 K CA 1.573 57.873 56.287 0.021 0.000 0.935 122 K CB -0.248 32.250 32.500 -0.004 0.000 0.715 122 K HN -0.091 nan 8.250 nan 0.000 0.439 123 S N 1.356 117.082 115.700 0.043 0.000 2.603 123 S HA 0.080 4.551 4.470 0.001 0.000 0.229 123 S C 1.673 176.388 174.600 0.191 0.000 0.972 123 S CA 0.197 58.423 58.200 0.044 0.000 0.935 123 S CB -0.245 63.008 63.200 0.090 0.000 0.769 123 S HN 0.219 nan 8.310 nan 0.000 0.536 124 L N 1.991 123.323 121.223 0.181 0.000 1.976 124 L HA -0.086 4.255 4.340 0.001 0.000 0.209 124 L C -0.458 176.526 176.870 0.190 0.000 1.071 124 L CA 1.717 56.681 54.840 0.207 0.000 0.746 124 L CB -1.901 40.235 42.059 0.128 0.000 0.890 124 L HN 0.214 nan 8.230 nan 0.000 0.432 125 P HA -0.270 nan 4.420 nan 0.000 0.216 125 P C 1.663 179.027 177.300 0.106 0.000 1.153 125 P CA 1.608 64.771 63.100 0.105 0.000 0.858 125 P CB -0.303 31.444 31.700 0.079 0.000 0.789 126 F N 0.245 120.154 119.950 -0.068 0.000 2.045 126 F HA -0.297 4.231 4.527 0.001 0.000 0.297 126 F C 2.310 178.020 175.800 -0.151 0.000 1.114 126 F CA 1.884 59.782 58.000 -0.170 0.000 1.207 126 F CB -1.206 37.589 39.000 -0.342 0.000 0.964 126 F HN -0.197 nan 8.300 nan 0.000 0.486 127 Y N 0.949 121.287 120.300 0.064 0.000 2.242 127 Y HA -0.152 4.400 4.550 0.002 0.000 0.291 127 Y C 2.488 178.434 175.900 0.077 0.000 1.137 127 Y CA 1.318 59.397 58.100 -0.035 0.000 1.181 127 Y CB -1.005 37.443 38.460 -0.021 0.000 0.989 127 Y HN 0.120 nan 8.280 nan 0.000 0.527 128 E N 0.592 120.925 120.200 0.223 0.000 2.048 128 E HA -0.320 4.031 4.350 0.001 0.000 0.202 128 E C 2.457 179.111 176.600 0.090 0.000 1.021 128 E CA 2.195 58.685 56.400 0.149 0.000 0.825 128 E CB -0.653 29.108 29.700 0.101 0.000 0.756 128 E HN 0.518 nan 8.360 nan 0.000 0.454 129 K N 1.173 121.585 120.400 0.020 0.000 2.281 129 K HA -0.088 4.232 4.320 0.001 0.000 0.203 129 K C 2.193 178.772 176.600 -0.035 0.000 1.046 129 K CA 1.426 57.698 56.287 -0.026 0.000 0.938 129 K CB -0.900 31.558 32.500 -0.070 0.000 0.737 129 K HN 0.147 nan 8.250 nan 0.000 0.458 130 L N -0.967 120.247 121.223 -0.015 0.000 2.611 130 L HA 0.283 4.624 4.340 0.001 0.000 0.229 130 L C 1.704 178.660 176.870 0.144 0.000 1.137 130 L CA 0.452 55.334 54.840 0.070 0.000 0.901 130 L CB 0.256 42.369 42.059 0.090 0.000 1.098 130 L HN 0.575 nan 8.230 nan 0.000 0.456 131 G N -0.644 108.216 108.800 0.100 0.000 2.194 131 G HA2 -0.284 3.677 3.960 0.001 0.000 0.236 131 G HA3 -0.284 3.677 3.960 0.001 0.000 0.236 131 G C 0.116 174.999 174.900 -0.029 0.000 0.987 131 G CA -0.535 44.560 45.100 -0.010 0.000 0.635 131 G HN 0.146 nan 8.290 nan 0.000 0.520 132 F N 2.046 122.027 119.950 0.051 0.000 2.412 132 F HA 0.697 5.225 4.527 0.001 0.000 0.348 132 F C 1.099 176.939 175.800 0.067 0.000 1.102 132 F CA -0.362 57.672 58.000 0.058 0.000 1.196 132 F CB 0.837 39.870 39.000 0.055 0.000 1.144 132 F HN -0.117 nan 8.300 nan 0.000 0.541 133 R N 1.789 122.427 120.500 0.230 0.000 2.637 133 R HA 0.634 4.975 4.340 0.001 0.000 0.291 133 R C -0.627 175.753 176.300 0.133 0.000 0.963 133 R CA -1.196 54.989 56.100 0.142 0.000 0.901 133 R CB 1.688 32.039 30.300 0.085 0.000 1.160 133 R HN 0.695 nan 8.270 nan 0.000 0.457 134 A N 2.236 125.065 122.820 0.015 0.000 2.488 134 A HA 0.260 4.580 4.320 0.001 0.000 0.249 134 A C -0.217 177.266 177.584 -0.170 0.000 1.083 134 A CA 0.433 52.463 52.037 -0.011 0.000 0.768 134 A CB 0.049 19.040 19.000 -0.015 0.000 1.017 134 A HN 0.892 nan 8.150 nan 0.000 0.496 135 H N 0.699 119.792 119.070 0.037 0.000 4.819 135 H HA 0.261 4.818 4.556 0.001 0.000 0.100 135 H C 0.237 175.580 175.328 0.025 0.000 1.259 135 H CA 0.124 56.190 56.048 0.030 0.000 0.709 135 H CB 0.041 29.820 29.762 0.029 0.000 1.480 135 H HN 0.732 nan 8.280 nan 0.000 0.183 136 E N 0.986 121.287 120.200 0.168 0.000 2.322 136 E HA 0.329 4.680 4.350 0.001 0.000 0.257 136 E C -0.495 176.142 176.600 0.061 0.000 1.155 136 E CA -0.745 55.711 56.400 0.094 0.000 0.936 136 E CB 1.374 31.120 29.700 0.078 0.000 1.130 136 E HN 0.003 nan 8.360 nan 0.000 0.465 137 R N 1.402 121.928 120.500 0.045 0.000 2.338 137 R HA 0.051 4.392 4.340 0.001 0.000 0.317 137 R C -0.805 175.512 176.300 0.029 0.000 0.968 137 R CA -0.352 55.768 56.100 0.033 0.000 0.849 137 R CB 0.887 31.203 30.300 0.027 0.000 1.128 137 R HN 0.421 nan 8.270 nan 0.000 0.448 138 Q N 5.129 124.943 119.800 0.024 0.000 2.255 138 Q HA 0.047 4.388 4.340 0.001 0.000 0.280 138 Q C -0.701 175.309 176.000 0.017 0.000 1.068 138 Q CA 0.369 56.184 55.803 0.020 0.000 0.911 138 Q CB 0.504 29.251 28.738 0.014 0.000 1.157 138 Q HN 0.488 nan 8.270 nan 0.000 0.380 139 M N 3.816 123.426 119.600 0.017 0.000 2.367 139 M HA 0.430 4.911 4.480 0.001 0.000 0.339 139 M C -0.279 176.028 176.300 0.011 0.000 1.177 139 M CA -0.123 55.186 55.300 0.014 0.000 1.068 139 M CB 1.360 33.969 32.600 0.015 0.000 1.602 139 M HN 0.581 nan 8.290 nan 0.000 0.457 140 R N 2.000 122.506 120.500 0.009 0.000 2.575 140 R HA 0.677 5.018 4.340 0.001 0.000 0.293 140 R C -2.000 174.303 176.300 0.005 0.000 0.983 140 R CA -0.775 55.329 56.100 0.006 0.000 0.887 140 R CB 1.861 32.163 30.300 0.004 0.000 1.184 140 R HN 0.616 nan 8.270 nan 0.000 0.445 141 L N 3.833 125.058 121.223 0.004 0.000 2.305 141 L HA 0.427 4.767 4.340 0.001 0.000 0.284 141 L C -1.287 175.584 176.870 0.001 0.000 1.013 141 L CA -0.311 54.531 54.840 0.003 0.000 0.819 141 L CB 1.656 43.717 42.059 0.004 0.000 1.227 141 L HN 0.580 nan 8.230 nan 0.000 0.417 142 D N 5.797 126.197 120.400 0.000 0.000 2.277 142 D HA 0.517 5.158 4.640 0.001 0.000 0.249 142 D C 0.053 176.353 176.300 -0.001 0.000 1.134 142 D CA 0.141 54.140 54.000 -0.001 0.000 0.863 142 D CB 1.216 42.015 40.800 -0.001 0.000 1.143 142 D HN 0.433 nan 8.370 nan 0.000 0.458 143 L N 0.000 121.222 121.223 -0.002 0.000 2.949 143 L HA 0.000 4.341 4.340 0.001 0.000 0.249 143 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 143 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502