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 1til_1_F DATA FIRST_RESID 0 DATA SEQUENCE HMSLAIDLEV KQDVLIVRLS GELDHHTAEE LREQVTDVLE NRAIRHIVLN DATA SEQUENCE LGQLTFMDAS GLGVILGRYK QIKNVGGQMV VCAVSPAVKR LFDMSGLFKI DATA SEQUENCE IRVEADEQFA LQALGVA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.770 29.762 0.013 0.000 1.292 1 M N 0.418 120.128 119.600 0.183 0.000 2.109 1 M HA 0.075 4.555 4.480 -0.000 0.000 0.187 1 M C 1.879 178.261 176.300 0.137 0.000 1.503 1 M CA 1.034 56.403 55.300 0.114 0.000 1.645 1 M CB -0.341 32.306 32.600 0.078 0.000 0.970 1 M HN 0.645 nan 8.290 nan 0.000 0.772 2 S N -0.205 115.551 115.700 0.092 0.000 2.388 2 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 2 S C 0.329 174.935 174.600 0.010 0.000 1.034 2 S CA 0.178 58.422 58.200 0.074 0.000 0.963 2 S CB -0.017 63.240 63.200 0.096 0.000 0.827 2 S HN 0.441 nan 8.310 nan 0.000 0.481 3 L N 0.659 121.876 121.223 -0.011 0.000 2.543 3 L HA 0.715 5.054 4.340 -0.000 0.000 0.265 3 L C -1.467 175.384 176.870 -0.031 0.000 0.945 3 L CA -0.584 54.215 54.840 -0.068 0.000 0.869 3 L CB 1.710 43.730 42.059 -0.066 0.000 1.294 3 L HN 0.150 nan 8.230 nan 0.000 0.405 4 A N 6.318 129.114 122.820 -0.041 0.000 2.260 4 A HA 0.688 5.008 4.320 -0.000 0.000 0.312 4 A C -0.531 177.053 177.584 -0.000 0.000 1.321 4 A CA -0.258 51.790 52.037 0.018 0.000 0.928 4 A CB -0.142 18.909 19.000 0.086 0.000 1.158 4 A HN 0.642 nan 8.150 nan 0.000 0.542 5 I N 2.835 123.407 120.570 0.003 0.000 2.307 5 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 5 I C -0.620 175.504 176.117 0.010 0.000 1.021 5 I CA -0.347 60.954 61.300 0.001 0.000 1.224 5 I CB 1.389 39.386 38.000 -0.005 0.000 1.376 5 I HN 0.613 nan 8.210 nan 0.000 0.470 6 D N 8.377 128.785 120.400 0.014 0.000 2.349 6 D HA 0.483 5.123 4.640 -0.000 0.000 0.232 6 D C -0.989 175.321 176.300 0.016 0.000 1.071 6 D CA -0.199 53.811 54.000 0.017 0.000 0.832 6 D CB 1.008 41.821 40.800 0.021 0.000 1.086 6 D HN 0.312 nan 8.370 nan 0.000 0.504 7 L N 3.158 124.390 121.223 0.015 0.000 2.329 7 L HA 0.571 4.911 4.340 -0.000 0.000 0.279 7 L C -0.038 176.841 176.870 0.016 0.000 1.014 7 L CA -0.830 54.020 54.840 0.016 0.000 0.814 7 L CB 1.911 43.978 42.059 0.014 0.000 1.257 7 L HN 0.433 nan 8.230 nan 0.000 0.424 8 E N 2.665 122.876 120.200 0.018 0.000 2.281 8 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 8 E C -1.710 174.901 176.600 0.019 0.000 0.893 8 E CA -0.588 55.822 56.400 0.017 0.000 0.798 8 E CB 2.343 32.052 29.700 0.016 0.000 1.245 8 E HN 0.349 nan 8.360 nan 0.000 0.410 9 V N 5.118 125.042 119.914 0.017 0.000 2.389 9 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 9 V C 0.200 176.305 176.094 0.018 0.000 1.049 9 V CA -0.209 62.103 62.300 0.019 0.000 0.932 9 V CB 0.834 32.667 31.823 0.016 0.000 1.011 9 V HN 0.540 nan 8.190 nan 0.000 0.475 10 K N 4.364 124.778 120.400 0.022 0.000 2.354 10 K HA 0.305 4.624 4.320 -0.000 0.000 0.257 10 K C -0.019 176.596 176.600 0.024 0.000 1.062 10 K CA -0.423 55.876 56.287 0.019 0.000 0.971 10 K CB 0.284 32.793 32.500 0.015 0.000 1.305 10 K HN 0.742 nan 8.250 nan 0.000 0.449 11 Q N 3.455 123.267 119.800 0.021 0.000 2.368 11 Q HA -0.281 4.059 4.340 -0.000 0.000 0.354 11 Q C -0.175 175.849 176.000 0.040 0.000 1.260 11 Q CA 1.426 57.243 55.803 0.024 0.000 1.081 11 Q CB -0.804 27.944 28.738 0.018 0.000 1.196 11 Q HN 1.082 nan 8.270 nan 0.000 0.299 12 D N -2.428 117.997 120.400 0.042 0.000 2.911 12 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 12 D C -0.988 175.373 176.300 0.101 0.000 1.041 12 D CA 1.279 55.315 54.000 0.059 0.000 1.013 12 D CB -1.042 39.800 40.800 0.070 0.000 1.093 12 D HN 0.226 nan 8.370 nan 0.000 0.431 13 V N 1.106 121.075 119.914 0.090 0.000 2.555 13 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 13 V C 0.147 176.279 176.094 0.064 0.000 1.038 13 V CA -0.986 61.377 62.300 0.105 0.000 0.887 13 V CB 1.614 33.484 31.823 0.078 0.000 0.991 13 V HN 0.253 nan 8.190 nan 0.000 0.434 14 L N 6.265 127.526 121.223 0.064 0.000 2.276 14 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 14 L C -0.433 176.463 176.870 0.044 0.000 1.024 14 L CA 0.223 55.089 54.840 0.043 0.000 0.826 14 L CB 0.784 42.864 42.059 0.035 0.000 1.211 14 L HN 0.532 nan 8.230 nan 0.000 0.422 15 I N 6.118 126.709 120.570 0.036 0.000 2.301 15 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 15 I C -0.512 175.624 176.117 0.031 0.000 1.046 15 I CA -0.544 60.776 61.300 0.034 0.000 1.282 15 I CB 1.157 39.175 38.000 0.029 0.000 1.409 15 I HN 0.251 nan 8.210 nan 0.000 0.484 16 V N 7.833 127.767 119.914 0.034 0.000 2.328 16 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 16 V C 0.239 176.348 176.094 0.026 0.000 1.021 16 V CA -0.616 61.701 62.300 0.028 0.000 0.838 16 V CB 1.106 32.947 31.823 0.030 0.000 0.999 16 V HN 0.660 nan 8.190 nan 0.000 0.447 17 R N 5.733 126.246 120.500 0.021 0.000 2.294 17 R HA 0.709 5.049 4.340 -0.000 0.000 0.319 17 R C -1.172 175.134 176.300 0.010 0.000 0.984 17 R CA -0.587 55.524 56.100 0.019 0.000 0.861 17 R CB 1.654 31.967 30.300 0.021 0.000 1.104 17 R HN 0.538 nan 8.270 nan 0.000 0.451 18 L N 1.097 122.321 121.223 0.001 0.000 2.346 18 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 18 L C -0.135 176.712 176.870 -0.038 0.000 1.006 18 L CA -0.683 54.146 54.840 -0.019 0.000 0.817 18 L CB 2.209 44.253 42.059 -0.024 0.000 1.272 18 L HN 0.525 nan 8.230 nan 0.000 0.421 19 S N 0.987 116.642 115.700 -0.075 0.000 2.614 19 S HA 0.880 5.349 4.470 -0.000 0.000 0.288 19 S C -0.043 174.282 174.600 -0.458 0.000 1.137 19 S CA 0.389 58.500 58.200 -0.149 0.000 0.992 19 S CB 1.506 64.707 63.200 0.000 0.000 1.026 19 S HN 1.058 nan 8.310 nan 0.000 0.486 20 G N 4.161 112.645 108.800 -0.525 0.000 2.348 20 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.199 20 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.199 20 G C -1.488 173.308 174.900 -0.172 0.000 1.235 20 G CA -0.608 44.118 45.100 -0.623 0.000 1.264 20 G HN 0.673 nan 8.290 nan 0.000 0.543 21 E N -0.178 119.979 120.200 -0.071 0.000 2.199 21 E HA 0.584 4.934 4.350 -0.000 0.000 0.269 21 E C -1.361 175.298 176.600 0.098 0.000 0.899 21 E CA -0.821 55.645 56.400 0.109 0.000 0.772 21 E CB 2.726 32.527 29.700 0.168 0.000 1.155 21 E HN 0.465 nan 8.360 nan 0.000 0.408 22 L N 3.695 124.986 121.223 0.113 0.000 2.319 22 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 22 L C -1.321 175.602 176.870 0.088 0.000 1.005 22 L CA -0.111 54.756 54.840 0.045 0.000 0.828 22 L CB 0.687 42.727 42.059 -0.031 0.000 1.227 22 L HN 0.624 nan 8.230 nan 0.000 0.415 23 D N 0.559 121.037 120.400 0.131 0.000 2.752 23 D HA 0.205 4.845 4.640 -0.000 0.000 0.313 23 D C 0.833 177.232 176.300 0.164 0.000 1.225 23 D CA -0.331 53.780 54.000 0.186 0.000 0.976 23 D CB 0.344 41.340 40.800 0.327 0.000 1.443 23 D HN 0.436 nan 8.370 nan 0.000 0.515 24 H N -0.429 118.706 119.070 0.109 0.000 2.297 24 H HA -0.299 4.257 4.556 -0.000 0.000 0.289 24 H C 1.709 177.103 175.328 0.111 0.000 1.105 24 H CA 3.027 59.132 56.048 0.095 0.000 1.219 24 H CB -0.578 29.241 29.762 0.095 0.000 1.351 24 H HN 0.643 nan 8.280 nan 0.000 0.481 25 H N -0.831 118.078 119.070 -0.268 0.000 2.290 25 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 25 H C 2.497 177.734 175.328 -0.153 0.000 1.087 25 H CA 2.711 58.577 56.048 -0.303 0.000 1.291 25 H CB -0.882 28.796 29.762 -0.141 0.000 1.369 25 H HN 0.473 nan 8.280 nan 0.000 0.492 26 T N -0.794 113.604 114.554 -0.261 0.000 2.770 26 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 26 T C 2.248 176.859 174.700 -0.149 0.000 1.039 26 T CA 1.660 63.601 62.100 -0.265 0.000 1.142 26 T CB -0.883 67.923 68.868 -0.103 0.000 0.868 26 T HN 0.495 nan 8.240 nan 0.000 0.435 27 A N 0.927 123.712 122.820 -0.059 0.000 1.997 27 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 27 A C 2.142 179.715 177.584 -0.019 0.000 1.172 27 A CA 2.394 54.423 52.037 -0.012 0.000 0.645 27 A CB -0.888 18.137 19.000 0.043 0.000 0.813 27 A HN 0.610 nan 8.150 nan 0.000 0.454 28 E N -0.426 119.746 120.200 -0.047 0.000 2.051 28 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 28 E C 1.994 178.567 176.600 -0.045 0.000 0.991 28 E CA 1.558 57.939 56.400 -0.030 0.000 0.799 28 E CB -0.237 29.431 29.700 -0.054 0.000 0.748 28 E HN 0.660 nan 8.360 nan 0.000 0.449 29 E N 0.025 120.169 120.200 -0.093 0.000 2.058 29 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 29 E C 1.953 178.528 176.600 -0.042 0.000 0.997 29 E CA 1.162 57.516 56.400 -0.076 0.000 0.801 29 E CB -0.548 29.082 29.700 -0.116 0.000 0.746 29 E HN 0.258 nan 8.360 nan 0.000 0.450 30 L N 1.073 122.272 121.223 -0.040 0.000 2.013 30 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 30 L C 2.496 179.365 176.870 -0.002 0.000 1.073 30 L CA 2.322 57.152 54.840 -0.017 0.000 0.753 30 L CB -0.736 41.316 42.059 -0.012 0.000 0.890 30 L HN 0.147 nan 8.230 nan 0.000 0.432 31 R N -0.374 120.129 120.500 0.004 0.000 2.082 31 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 31 R C 2.197 178.503 176.300 0.010 0.000 1.136 31 R CA 2.106 58.215 56.100 0.015 0.000 0.935 31 R CB -0.366 29.948 30.300 0.024 0.000 0.842 31 R HN 0.573 nan 8.270 nan 0.000 0.430 32 E N 0.069 120.272 120.200 0.004 0.000 2.097 32 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 32 E C 2.251 178.852 176.600 0.002 0.000 1.000 32 E CA 1.603 58.005 56.400 0.003 0.000 0.804 32 E CB -0.069 29.631 29.700 -0.001 0.000 0.740 32 E HN 0.509 nan 8.360 nan 0.000 0.454 33 Q N 0.214 120.013 119.800 -0.001 0.000 1.990 33 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 33 Q C 2.480 178.483 176.000 0.005 0.000 0.980 33 Q CA 1.444 57.248 55.803 0.001 0.000 0.832 33 Q CB -0.034 28.702 28.738 -0.002 0.000 0.897 33 Q HN 0.149 nan 8.270 nan 0.000 0.427 34 V N 0.774 120.692 119.914 0.008 0.000 2.324 34 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 34 V C 2.231 178.331 176.094 0.010 0.000 1.060 34 V CA 2.236 64.543 62.300 0.011 0.000 1.042 34 V CB -1.010 30.823 31.823 0.017 0.000 0.650 34 V HN 0.466 nan 8.190 nan 0.000 0.450 35 T N -0.760 113.800 114.554 0.009 0.000 2.746 35 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 35 T C 1.855 176.558 174.700 0.004 0.000 1.039 35 T CA 1.676 63.781 62.100 0.007 0.000 1.142 35 T CB -0.439 68.434 68.868 0.009 0.000 0.866 35 T HN 0.521 nan 8.240 nan 0.000 0.444 36 D N 0.744 121.147 120.400 0.004 0.000 2.123 36 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 36 D C 2.161 178.462 176.300 0.003 0.000 0.992 36 D CA 0.934 54.936 54.000 0.003 0.000 0.833 36 D CB -0.075 40.727 40.800 0.003 0.000 0.954 36 D HN 0.215 nan 8.370 nan 0.000 0.455 37 V N 1.294 121.210 119.914 0.004 0.000 2.307 37 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 37 V C 2.788 178.882 176.094 0.001 0.000 1.045 37 V CA 1.074 63.376 62.300 0.004 0.000 1.024 37 V CB -0.548 31.279 31.823 0.007 0.000 0.651 37 V HN 0.245 nan 8.190 nan 0.000 0.449 38 L N -0.289 120.934 121.223 -0.000 0.000 2.127 38 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 38 L C 2.545 179.410 176.870 -0.009 0.000 1.089 38 L CA 1.666 56.502 54.840 -0.006 0.000 0.757 38 L CB -0.716 41.338 42.059 -0.009 0.000 0.899 38 L HN 0.436 nan 8.230 nan 0.000 0.434 39 E N 0.148 120.344 120.200 -0.005 0.000 2.016 39 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 39 E C 1.833 178.430 176.600 -0.005 0.000 0.985 39 E CA 0.860 57.257 56.400 -0.006 0.000 0.802 39 E CB -0.098 29.600 29.700 -0.003 0.000 0.762 39 E HN 0.455 nan 8.360 nan 0.000 0.448 40 N N 0.735 119.434 118.700 -0.003 0.000 2.453 40 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 40 N C 0.447 175.955 175.510 -0.002 0.000 1.041 40 N CA 0.797 53.846 53.050 -0.002 0.000 0.900 40 N CB 0.209 38.696 38.487 0.000 0.000 0.961 40 N HN 0.099 nan 8.380 nan 0.000 0.443 41 R N -0.640 119.859 120.500 -0.003 0.000 2.939 41 R HA 0.598 4.938 4.340 -0.000 0.000 0.254 41 R C -0.774 175.521 176.300 -0.008 0.000 1.123 41 R CA -0.753 55.344 56.100 -0.003 0.000 1.020 41 R CB 1.270 31.570 30.300 0.000 0.000 1.206 41 R HN -0.163 nan 8.270 nan 0.000 0.491 42 A N 2.156 124.971 122.820 -0.009 0.000 3.079 42 A HA 0.298 4.618 4.320 -0.000 0.000 0.315 42 A C 0.052 177.625 177.584 -0.019 0.000 1.334 42 A CA -0.475 51.553 52.037 -0.016 0.000 1.048 42 A CB -0.229 18.762 19.000 -0.014 0.000 1.156 42 A HN 0.351 nan 8.150 nan 0.000 0.523 43 I N 0.203 120.759 120.570 -0.022 0.000 2.662 43 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 43 I C 1.290 177.367 176.117 -0.067 0.000 1.046 43 I CA 0.048 61.333 61.300 -0.024 0.000 1.361 43 I CB 1.347 39.340 38.000 -0.011 0.000 1.429 43 I HN 0.779 nan 8.210 nan 0.000 0.558 44 R N 2.090 122.526 120.500 -0.106 0.000 2.470 44 R HA 0.208 4.548 4.340 -0.000 0.000 0.210 44 R C -0.240 175.802 176.300 -0.430 0.000 0.873 44 R CA 0.060 55.993 56.100 -0.277 0.000 1.015 44 R CB 0.551 30.643 30.300 -0.346 0.000 1.348 44 R HN 0.727 nan 8.270 nan 0.000 0.650 45 H N -1.016 118.049 119.070 -0.008 0.000 2.834 45 H HA 0.539 5.095 4.556 -0.000 0.000 0.369 45 H C -1.066 174.265 175.328 0.005 0.000 1.174 45 H CA -0.685 55.361 56.048 -0.003 0.000 1.165 45 H CB 2.478 32.242 29.762 0.003 0.000 1.820 45 H HN -0.064 nan 8.280 nan 0.000 0.558 46 I N 1.762 122.426 120.570 0.155 0.000 2.534 46 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 46 I C -1.111 175.060 176.117 0.090 0.000 1.077 46 I CA -0.861 60.496 61.300 0.095 0.000 1.051 46 I CB 2.166 40.207 38.000 0.069 0.000 1.234 46 I HN 0.206 nan 8.210 nan 0.000 0.425 47 V N 6.648 126.605 119.914 0.072 0.000 2.448 47 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 47 V C -0.591 175.539 176.094 0.061 0.000 1.025 47 V CA -0.670 61.669 62.300 0.065 0.000 0.859 47 V CB 2.082 33.937 31.823 0.052 0.000 0.988 47 V HN 0.384 nan 8.190 nan 0.000 0.431 48 L N 5.122 126.386 121.223 0.067 0.000 2.294 48 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 48 L C -0.163 176.742 176.870 0.057 0.000 1.015 48 L CA 0.047 54.925 54.840 0.063 0.000 0.831 48 L CB 1.221 43.327 42.059 0.078 0.000 1.217 48 L HN 0.639 nan 8.230 nan 0.000 0.420 49 N N 5.564 124.290 118.700 0.043 0.000 2.439 49 N HA 0.250 4.990 4.740 -0.000 0.000 0.249 49 N C -0.282 175.241 175.510 0.021 0.000 1.003 49 N CA -0.199 52.872 53.050 0.036 0.000 0.942 49 N CB 0.946 39.453 38.487 0.033 0.000 1.115 49 N HN 0.726 nan 8.380 nan 0.000 0.505 50 L N 2.775 124.006 121.223 0.013 0.000 2.928 50 L HA 0.308 4.647 4.340 -0.000 0.000 0.246 50 L C 1.937 178.796 176.870 -0.019 0.000 1.239 50 L CA -0.325 54.508 54.840 -0.012 0.000 1.035 50 L CB 0.347 42.387 42.059 -0.032 0.000 1.360 50 L HN 0.548 nan 8.230 nan 0.000 0.529 51 G N -0.266 108.533 108.800 -0.002 0.000 2.404 51 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 51 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 51 G C 1.213 176.113 174.900 0.000 0.000 1.174 51 G CA 0.296 45.397 45.100 0.001 0.000 0.780 51 G HN 0.280 nan 8.290 nan 0.000 0.537 52 Q N -0.139 119.663 119.800 0.003 0.000 2.239 52 Q HA 0.288 4.628 4.340 -0.000 0.000 0.219 52 Q C -0.494 175.490 176.000 -0.027 0.000 0.901 52 Q CA -0.175 55.633 55.803 0.008 0.000 0.949 52 Q CB 0.263 29.017 28.738 0.026 0.000 1.038 52 Q HN 0.283 nan 8.270 nan 0.000 0.458 53 L N 0.135 121.337 121.223 -0.034 0.000 2.275 53 L HA 0.212 4.552 4.340 -0.000 0.000 0.288 53 L C 1.057 177.911 176.870 -0.028 0.000 1.046 53 L CA 0.415 55.223 54.840 -0.052 0.000 0.805 53 L CB 1.613 43.632 42.059 -0.067 0.000 1.193 53 L HN -0.022 nan 8.230 nan 0.000 0.426 54 T N 3.829 118.381 114.554 -0.003 0.000 3.033 54 T HA 0.185 4.535 4.350 -0.000 0.000 0.248 54 T C -0.228 174.551 174.700 0.132 0.000 1.040 54 T CA 0.571 62.704 62.100 0.055 0.000 1.133 54 T CB 0.054 68.967 68.868 0.075 0.000 0.895 54 T HN 0.315 nan 8.240 nan 0.000 0.465 55 F N 0.823 120.738 119.950 -0.059 0.000 2.619 55 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 55 F C -1.644 174.119 175.800 -0.062 0.000 1.097 55 F CA -1.500 56.468 58.000 -0.054 0.000 0.953 55 F CB 1.957 40.937 39.000 -0.034 0.000 1.287 55 F HN -0.111 nan 8.300 nan 0.000 0.446 56 M N 5.278 124.208 119.600 -1.118 0.000 2.365 56 M HA 0.329 4.809 4.480 -0.000 0.000 0.288 56 M C -2.303 173.390 176.300 -1.012 0.000 1.152 56 M CA -0.324 54.476 55.300 -0.833 0.000 0.948 56 M CB 1.882 34.225 32.600 -0.429 0.000 1.729 56 M HN 0.804 nan 8.290 nan 0.000 0.487 57 D N 3.198 123.227 120.400 -0.618 0.000 2.666 57 D HA 0.668 5.308 4.640 -0.000 0.000 0.252 57 D C 0.865 177.066 176.300 -0.166 0.000 1.143 57 D CA 0.013 53.813 54.000 -0.334 0.000 1.096 57 D CB 0.483 41.239 40.800 -0.073 0.000 1.260 57 D HN 0.594 nan 8.370 nan 0.000 0.633 58 A N -0.245 122.531 122.820 -0.072 0.000 1.948 58 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 58 A C 2.079 179.666 177.584 0.006 0.000 1.177 58 A CA 2.162 54.183 52.037 -0.027 0.000 0.636 58 A CB -1.278 17.730 19.000 0.013 0.000 0.815 58 A HN 0.441 nan 8.150 nan 0.000 0.449 59 S N -0.633 115.083 115.700 0.027 0.000 2.465 59 S HA -0.054 4.416 4.470 -0.000 0.000 0.241 59 S C 1.876 176.500 174.600 0.040 0.000 1.000 59 S CA 0.966 59.204 58.200 0.064 0.000 0.964 59 S CB -0.411 62.863 63.200 0.123 0.000 0.763 59 S HN 0.804 nan 8.310 nan 0.000 0.512 60 G N 1.641 110.432 108.800 -0.014 0.000 2.404 60 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.213 60 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.213 60 G C 1.280 176.194 174.900 0.023 0.000 1.189 60 G CA 0.324 45.410 45.100 -0.024 0.000 0.796 60 G HN 0.437 nan 8.290 nan 0.000 0.532 61 L N 1.026 122.247 121.223 -0.004 0.000 2.013 61 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 61 L C 3.169 180.134 176.870 0.158 0.000 1.073 61 L CA 1.324 56.181 54.840 0.029 0.000 0.753 61 L CB -0.864 41.121 42.059 -0.123 0.000 0.890 61 L HN 0.330 nan 8.230 nan 0.000 0.432 62 G N -0.753 108.124 108.800 0.127 0.000 2.418 62 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 62 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 62 G C 1.669 176.634 174.900 0.109 0.000 1.158 62 G CA 0.986 46.163 45.100 0.128 0.000 0.771 62 G HN 0.239 nan 8.290 nan 0.000 0.545 63 V N 0.764 120.733 119.914 0.091 0.000 2.453 63 V HA -0.004 4.116 4.120 -0.000 0.000 0.247 63 V C 2.711 178.860 176.094 0.091 0.000 1.048 63 V CA 1.208 63.556 62.300 0.079 0.000 1.049 63 V CB -0.254 31.605 31.823 0.060 0.000 0.672 63 V HN 0.440 nan 8.190 nan 0.000 0.457 64 I N -0.573 120.060 120.570 0.105 0.000 2.127 64 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 64 I C 2.428 178.625 176.117 0.134 0.000 1.075 64 I CA 1.380 62.752 61.300 0.119 0.000 1.334 64 I CB -0.524 37.560 38.000 0.141 0.000 1.040 64 I HN 0.319 nan 8.210 nan 0.000 0.405 65 L N 1.349 122.658 121.223 0.143 0.000 2.013 65 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 65 L C 2.501 179.465 176.870 0.156 0.000 1.073 65 L CA 2.355 57.278 54.840 0.137 0.000 0.753 65 L CB -1.741 40.399 42.059 0.134 0.000 0.890 65 L HN 0.271 nan 8.230 nan 0.000 0.432 66 G N -1.640 107.231 108.800 0.118 0.000 2.442 66 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 66 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 66 G C 1.751 176.708 174.900 0.094 0.000 1.141 66 G CA 0.690 45.847 45.100 0.095 0.000 0.763 66 G HN 0.231 nan 8.290 nan 0.000 0.554 67 R N -0.564 119.997 120.500 0.102 0.000 2.092 67 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 67 R C 2.119 178.478 176.300 0.099 0.000 1.119 67 R CA 0.823 56.974 56.100 0.085 0.000 0.970 67 R CB -1.277 29.075 30.300 0.085 0.000 0.864 67 R HN 0.533 nan 8.270 nan 0.000 0.440 68 Y N 1.429 121.739 120.300 0.017 0.000 2.081 68 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 68 Y C 2.252 178.152 175.900 -0.001 0.000 1.163 68 Y CA 2.305 60.409 58.100 0.006 0.000 1.135 68 Y CB -0.249 38.210 38.460 -0.002 0.000 0.970 68 Y HN 0.032 nan 8.280 nan 0.000 0.498 69 K N -0.021 120.434 120.400 0.092 0.000 1.978 69 K HA -0.299 4.021 4.320 -0.000 0.000 0.214 69 K C 2.215 178.768 176.600 -0.079 0.000 1.049 69 K CA 2.206 58.485 56.287 -0.014 0.000 0.939 69 K CB -0.400 32.132 32.500 0.054 0.000 0.721 69 K HN 0.489 nan 8.250 nan 0.000 0.441 70 Q N -0.059 119.723 119.800 -0.029 0.000 2.082 70 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 70 Q C 2.143 178.098 176.000 -0.075 0.000 1.002 70 Q CA 1.957 57.738 55.803 -0.038 0.000 0.868 70 Q CB -0.198 28.533 28.738 -0.012 0.000 0.931 70 Q HN 0.414 nan 8.270 nan 0.000 0.414 71 I N 0.536 121.049 120.570 -0.094 0.000 2.353 71 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 71 I C 2.160 178.171 176.117 -0.176 0.000 1.119 71 I CA 1.236 62.464 61.300 -0.119 0.000 1.417 71 I CB -0.769 37.178 38.000 -0.089 0.000 1.078 71 I HN 0.165 nan 8.210 nan 0.000 0.421 72 K N 0.943 121.179 120.400 -0.273 0.000 2.057 72 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 72 K C 1.424 177.919 176.600 -0.175 0.000 1.049 72 K CA 1.039 57.146 56.287 -0.299 0.000 0.931 72 K CB -0.567 31.640 32.500 -0.488 0.000 0.714 72 K HN 0.264 nan 8.250 nan 0.000 0.440 73 N N 0.391 119.008 118.700 -0.139 0.000 2.666 73 N HA -0.079 4.661 4.740 -0.000 0.000 0.194 73 N C 0.529 175.991 175.510 -0.081 0.000 1.220 73 N CA 0.331 53.327 53.050 -0.089 0.000 0.928 73 N CB 0.200 38.647 38.487 -0.065 0.000 0.997 73 N HN -0.069 nan 8.380 nan 0.000 0.447 74 V N -2.130 117.725 119.914 -0.099 0.000 3.276 74 V HA 0.340 4.460 4.120 -0.000 0.000 0.319 74 V C 1.275 177.305 176.094 -0.107 0.000 1.476 74 V CA 0.231 62.475 62.300 -0.094 0.000 1.097 74 V CB 0.309 32.072 31.823 -0.099 0.000 0.988 74 V HN 0.215 nan 8.190 nan 0.000 0.473 75 G N 0.790 109.528 108.800 -0.104 0.000 2.166 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 75 G C 0.533 175.366 174.900 -0.113 0.000 0.986 75 G CA 0.354 45.399 45.100 -0.091 0.000 0.683 75 G HN 1.025 nan 8.290 nan 0.000 0.527 76 G N -1.388 107.314 108.800 -0.163 0.000 2.491 76 G HA2 0.641 4.601 3.960 -0.000 0.000 0.327 76 G HA3 0.641 4.601 3.960 -0.000 0.000 0.327 76 G C -0.176 174.686 174.900 -0.063 0.000 1.189 76 G CA -0.406 44.552 45.100 -0.237 0.000 0.956 76 G HN 0.393 nan 8.290 nan 0.000 0.491 77 Q N -0.717 119.187 119.800 0.172 0.000 2.240 77 Q HA 0.592 4.932 4.340 -0.000 0.000 0.260 77 Q C -0.768 175.322 176.000 0.150 0.000 1.018 77 Q CA -0.693 55.206 55.803 0.160 0.000 0.898 77 Q CB 2.450 31.305 28.738 0.193 0.000 1.301 77 Q HN 0.511 nan 8.270 nan 0.000 0.469 78 M N 1.559 121.227 119.600 0.114 0.000 2.213 78 M HA 0.419 4.898 4.480 -0.000 0.000 0.286 78 M C -2.002 174.374 176.300 0.126 0.000 1.008 78 M CA -0.678 54.697 55.300 0.124 0.000 0.937 78 M CB 1.666 34.349 32.600 0.139 0.000 1.600 78 M HN 0.360 nan 8.290 nan 0.000 0.450 79 V N 5.202 125.176 119.914 0.101 0.000 2.495 79 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 79 V C -0.555 175.593 176.094 0.090 0.000 1.031 79 V CA -0.771 61.582 62.300 0.088 0.000 0.871 79 V CB 1.797 33.661 31.823 0.068 0.000 0.988 79 V HN 0.664 nan 8.190 nan 0.000 0.432 80 V N 4.174 124.145 119.914 0.095 0.000 2.435 80 V HA 0.595 4.715 4.120 -0.000 0.000 0.290 80 V C 0.070 176.222 176.094 0.098 0.000 1.030 80 V CA -0.369 61.998 62.300 0.110 0.000 0.881 80 V CB 1.450 33.370 31.823 0.162 0.000 0.983 80 V HN 1.159 nan 8.190 nan 0.000 0.445 81 C N 2.357 121.705 119.300 0.081 0.000 2.994 81 C HA 0.942 5.402 4.460 -0.000 0.000 0.304 81 C C 0.617 175.634 174.990 0.044 0.000 1.273 81 C CA -0.550 58.507 59.018 0.064 0.000 1.537 81 C CB 0.905 28.688 27.740 0.072 0.000 2.001 81 C HN 2.249 nan 8.230 nan 0.000 0.471 82 A N 0.521 123.357 122.820 0.027 0.000 2.914 82 A HA -0.042 4.278 4.320 -0.000 0.000 0.280 82 A C -0.209 177.367 177.584 -0.012 0.000 1.447 82 A CA 0.578 52.621 52.037 0.009 0.000 0.759 82 A CB -2.426 16.585 19.000 0.018 0.000 1.034 82 A HN 1.921 nan 8.150 nan 0.000 0.529 83 V N 2.335 122.239 119.914 -0.018 0.000 2.405 83 V HA 0.388 4.508 4.120 -0.000 0.000 0.264 83 V C 1.328 177.369 176.094 -0.089 0.000 1.048 83 V CA 0.298 62.558 62.300 -0.066 0.000 0.966 83 V CB 0.728 32.521 31.823 -0.049 0.000 1.015 83 V HN 1.239 nan 8.190 nan 0.000 0.477 84 S N 5.798 121.433 115.700 -0.108 0.000 2.568 84 S HA 0.154 4.624 4.470 -0.000 0.000 0.282 84 S C -1.593 172.934 174.600 -0.122 0.000 1.338 84 S CA -0.802 57.341 58.200 -0.096 0.000 1.045 84 S CB 0.645 63.790 63.200 -0.091 0.000 0.873 84 S HN 0.540 nan 8.310 nan 0.000 0.516 85 P HA -0.110 nan 4.420 nan 0.000 0.218 85 P C 1.533 178.762 177.300 -0.119 0.000 1.146 85 P CA 1.752 64.799 63.100 -0.089 0.000 0.813 85 P CB -0.185 31.481 31.700 -0.058 0.000 0.778 86 A N -0.734 122.012 122.820 -0.124 0.000 1.858 86 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 86 A C 2.358 179.802 177.584 -0.234 0.000 1.190 86 A CA 1.876 53.827 52.037 -0.143 0.000 0.617 86 A CB -1.614 17.316 19.000 -0.117 0.000 0.827 86 A HN 0.049 nan 8.150 nan 0.000 0.443 87 V N 0.304 120.033 119.914 -0.309 0.000 2.427 87 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 87 V C 2.542 178.233 176.094 -0.672 0.000 1.051 87 V CA 2.252 64.241 62.300 -0.518 0.000 1.048 87 V CB -0.557 30.930 31.823 -0.560 0.000 0.666 87 V HN 0.701 nan 8.190 nan 0.000 0.456 88 K N 0.264 120.402 120.400 -0.436 0.000 2.147 88 K HA -0.221 4.098 4.320 -0.000 0.000 0.205 88 K C 2.304 178.798 176.600 -0.177 0.000 1.049 88 K CA 1.505 57.620 56.287 -0.286 0.000 0.936 88 K CB -0.152 32.276 32.500 -0.119 0.000 0.722 88 K HN 0.310 nan 8.250 nan 0.000 0.446 89 R N 0.498 120.892 120.500 -0.178 0.000 2.148 89 R HA -0.031 4.308 4.340 -0.000 0.000 0.227 89 R C 2.085 178.317 176.300 -0.112 0.000 1.103 89 R CA 0.807 56.842 56.100 -0.109 0.000 0.983 89 R CB 0.003 30.244 30.300 -0.098 0.000 0.874 89 R HN 0.247 nan 8.270 nan 0.000 0.451 90 L N -0.810 120.285 121.223 -0.213 0.000 2.162 90 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 90 L C 2.031 178.823 176.870 -0.130 0.000 1.086 90 L CA 0.889 55.606 54.840 -0.205 0.000 0.778 90 L CB -0.367 41.500 42.059 -0.319 0.000 0.928 90 L HN 0.224 nan 8.230 nan 0.000 0.446 91 F N 0.604 120.379 119.950 -0.292 0.000 2.134 91 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 91 F C 2.063 177.851 175.800 -0.020 0.000 1.097 91 F CA 0.413 58.253 58.000 -0.267 0.000 1.264 91 F CB -0.098 38.814 39.000 -0.146 0.000 1.001 91 F HN 0.169 nan 8.300 nan 0.000 0.479 92 D N 0.201 120.708 120.400 0.177 0.000 2.392 92 D HA -0.119 4.521 4.640 -0.000 0.000 0.228 92 D C 1.774 178.139 176.300 0.109 0.000 1.003 92 D CA 0.677 54.751 54.000 0.123 0.000 0.917 92 D CB -0.168 40.670 40.800 0.063 0.000 0.890 92 D HN 0.329 nan 8.370 nan 0.000 0.532 93 M N -0.538 119.135 119.600 0.122 0.000 2.595 93 M HA -0.038 4.442 4.480 -0.000 0.000 0.248 93 M C 0.143 176.539 176.300 0.160 0.000 1.119 93 M CA 0.372 55.738 55.300 0.111 0.000 1.079 93 M CB 0.536 33.179 32.600 0.072 0.000 1.472 93 M HN -0.237 nan 8.290 nan 0.000 0.501 94 S N -1.992 113.850 115.700 0.237 0.000 2.570 94 S HA 0.398 4.868 4.470 -0.000 0.000 0.286 94 S C 0.651 175.312 174.600 0.102 0.000 1.143 94 S CA -0.347 57.948 58.200 0.159 0.000 0.921 94 S CB 0.811 64.099 63.200 0.147 0.000 1.108 94 S HN 0.354 nan 8.310 nan 0.000 0.456 95 G N 2.958 111.765 108.800 0.011 0.000 2.517 95 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 95 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 95 G C 1.354 176.179 174.900 -0.125 0.000 1.109 95 G CA 1.301 46.382 45.100 -0.032 0.000 0.746 95 G HN 0.848 nan 8.290 nan 0.000 0.576 96 L N -0.191 120.882 121.223 -0.250 0.000 2.051 96 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 96 L C 2.247 178.766 176.870 -0.584 0.000 1.076 96 L CA 1.772 56.328 54.840 -0.473 0.000 0.758 96 L CB -0.614 41.010 42.059 -0.724 0.000 0.890 96 L HN 0.248 nan 8.230 nan 0.000 0.433 97 F N -0.498 119.341 119.950 -0.185 0.000 2.802 97 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 97 F C 2.037 177.647 175.800 -0.316 0.000 1.168 97 F CA 0.340 58.151 58.000 -0.315 0.000 1.433 97 F CB -0.473 38.333 39.000 -0.324 0.000 1.115 97 F HN 0.041 nan 8.300 nan 0.000 0.582 98 K N 0.920 121.261 120.400 -0.098 0.000 2.504 98 K HA -0.006 4.314 4.320 -0.000 0.000 0.195 98 K C 1.758 178.284 176.600 -0.123 0.000 1.036 98 K CA 0.647 56.886 56.287 -0.080 0.000 0.984 98 K CB -0.201 32.272 32.500 -0.045 0.000 0.788 98 K HN 0.488 nan 8.250 nan 0.000 0.488 99 I N -1.734 118.709 120.570 -0.211 0.000 3.564 99 I HA 0.115 4.285 4.170 -0.000 0.000 0.294 99 I C 0.165 176.111 176.117 -0.284 0.000 1.289 99 I CA 0.220 61.383 61.300 -0.228 0.000 1.325 99 I CB 0.056 37.862 38.000 -0.324 0.000 1.039 99 I HN -0.112 nan 8.210 nan 0.000 0.474 100 I N 2.335 122.739 120.570 -0.277 0.000 2.339 100 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 100 I C 0.232 176.308 176.117 -0.068 0.000 0.994 100 I CA -0.883 60.291 61.300 -0.209 0.000 1.191 100 I CB 1.131 38.922 38.000 -0.347 0.000 1.343 100 I HN 0.109 nan 8.210 nan 0.000 0.458 101 R N 5.611 126.131 120.500 0.033 0.000 2.484 101 R HA 0.305 4.645 4.340 -0.000 0.000 0.293 101 R C -1.380 174.948 176.300 0.046 0.000 1.023 101 R CA 0.240 56.368 56.100 0.047 0.000 1.037 101 R CB 0.351 30.698 30.300 0.077 0.000 0.951 101 R HN 0.412 nan 8.270 nan 0.000 0.418 102 V N 4.938 124.878 119.914 0.043 0.000 2.656 102 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 102 V C -0.421 175.697 176.094 0.040 0.000 1.051 102 V CA -0.746 61.590 62.300 0.060 0.000 0.893 102 V CB 1.933 33.806 31.823 0.083 0.000 0.999 102 V HN 0.772 nan 8.190 nan 0.000 0.426 103 E N 1.419 121.644 120.200 0.043 0.000 2.359 103 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 103 E C 0.754 177.350 176.600 -0.007 0.000 0.920 103 E CA -0.210 56.201 56.400 0.019 0.000 0.788 103 E CB 2.366 32.111 29.700 0.076 0.000 1.279 103 E HN 0.597 nan 8.360 nan 0.000 0.438 104 A N 1.699 124.459 122.820 -0.100 0.000 1.849 104 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 104 A C 0.597 178.183 177.584 0.003 0.000 1.202 104 A CA 2.604 54.570 52.037 -0.118 0.000 0.629 104 A CB -0.518 18.276 19.000 -0.343 0.000 0.834 104 A HN 0.689 nan 8.150 nan 0.000 0.447 105 D N -4.435 116.029 120.400 0.106 0.000 2.732 105 D HA 0.349 4.989 4.640 -0.000 0.000 0.292 105 D C 0.519 176.911 176.300 0.154 0.000 1.135 105 D CA -0.083 53.996 54.000 0.133 0.000 1.071 105 D CB 0.360 41.255 40.800 0.158 0.000 1.457 105 D HN 0.140 nan 8.370 nan 0.000 0.547 106 E N -0.775 119.489 120.200 0.106 0.000 2.077 106 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 106 E C 1.853 178.495 176.600 0.071 0.000 0.989 106 E CA 1.620 58.068 56.400 0.079 0.000 0.800 106 E CB 0.014 29.744 29.700 0.051 0.000 0.746 106 E HN 0.578 nan 8.360 nan 0.000 0.452 107 Q N -0.433 119.405 119.800 0.063 0.000 2.096 107 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 107 Q C 1.881 177.845 176.000 -0.061 0.000 0.982 107 Q CA 1.805 57.592 55.803 -0.027 0.000 0.850 107 Q CB -0.455 28.231 28.738 -0.087 0.000 0.901 107 Q HN 0.308 nan 8.270 nan 0.000 0.422 108 F N 1.037 120.988 119.950 0.001 0.000 2.113 108 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 108 F C 2.652 178.450 175.800 -0.003 0.000 1.103 108 F CA 1.098 59.098 58.000 -0.000 0.000 1.248 108 F CB -0.536 38.466 39.000 0.004 0.000 0.999 108 F HN 0.269 nan 8.300 nan 0.000 0.475 109 A N 0.276 123.213 122.820 0.194 0.000 1.892 109 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 109 A C 2.191 179.803 177.584 0.047 0.000 1.188 109 A CA 1.704 53.804 52.037 0.106 0.000 0.631 109 A CB -1.205 17.846 19.000 0.086 0.000 0.822 109 A HN 0.402 nan 8.150 nan 0.000 0.447 110 L N -1.014 120.225 121.223 0.026 0.000 2.201 110 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 110 L C 2.835 179.683 176.870 -0.037 0.000 1.105 110 L CA 1.526 56.357 54.840 -0.015 0.000 0.775 110 L CB -0.384 41.664 42.059 -0.017 0.000 0.913 110 L HN 0.602 nan 8.230 nan 0.000 0.440 111 Q N -0.018 119.761 119.800 -0.036 0.000 2.123 111 Q HA -0.176 4.164 4.340 -0.000 0.000 0.199 111 Q C 2.317 178.302 176.000 -0.024 0.000 0.966 111 Q CA 1.385 57.154 55.803 -0.056 0.000 0.845 111 Q CB -0.009 28.661 28.738 -0.113 0.000 0.907 111 Q HN 0.515 nan 8.270 nan 0.000 0.439 112 A N 0.519 123.346 122.820 0.011 0.000 2.019 112 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 112 A C 1.789 179.345 177.584 -0.047 0.000 1.164 112 A CA 0.963 53.005 52.037 0.009 0.000 0.644 112 A CB -0.414 18.607 19.000 0.036 0.000 0.805 112 A HN 0.439 nan 8.150 nan 0.000 0.449 113 L N -1.346 119.824 121.223 -0.089 0.000 2.591 113 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 113 L C 1.645 178.428 176.870 -0.145 0.000 1.133 113 L CA 0.476 55.201 54.840 -0.192 0.000 0.880 113 L CB -0.159 41.737 42.059 -0.272 0.000 1.033 113 L HN 0.572 nan 8.230 nan 0.000 0.450 114 G N -0.494 108.257 108.800 -0.082 0.000 2.148 114 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 114 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 114 G C 0.651 175.520 174.900 -0.051 0.000 0.981 114 G CA 0.459 45.525 45.100 -0.057 0.000 0.670 114 G HN 0.164 nan 8.290 nan 0.000 0.528 115 V N 0.380 120.259 119.914 -0.057 0.000 2.403 115 V HA 0.517 4.637 4.120 -0.000 0.000 0.239 115 V C 2.297 178.365 176.094 -0.043 0.000 1.041 115 V CA 1.939 64.214 62.300 -0.042 0.000 1.051 115 V CB -0.639 31.163 31.823 -0.036 0.000 0.704 115 V HN 1.001 nan 8.190 nan 0.000 0.472 116 A N 0.000 122.788 122.820 -0.053 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 116 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486