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 1t3q_1_D DATA FIRST_RESID 7 DATA SEQUENCE SQLMRISATI NGKPRVFYVE PRMHLADALR EVVGLTGTKI GCEQGVCGSC DATA SEQUENCE TILIDGAPMR SCLTLAVQAE GCSIETVEGL SQGEKLNALQ DSFRRHHALQ DATA SEQUENCE CGFCTAGMLA TARSILAENP APSRDEVREV MSGNLCRCTG YETIIDAITD DATA SEQUENCE PAVAEAARRG EV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.618 174.600 0.029 0.000 1.055 7 S CA 0.000 58.214 58.200 0.022 0.000 1.107 7 S CB 0.000 63.219 63.200 0.031 0.000 0.593 8 Q N 1.254 121.073 119.800 0.031 0.000 2.402 8 Q HA 0.335 4.675 4.340 -0.000 0.000 0.206 8 Q C -0.062 175.968 176.000 0.051 0.000 0.919 8 Q CA 0.467 56.290 55.803 0.033 0.000 0.923 8 Q CB 0.155 28.909 28.738 0.025 0.000 1.048 8 Q HN 0.558 nan 8.270 nan 0.000 0.515 9 L N 0.973 122.241 121.223 0.075 0.000 2.357 9 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 9 L C -0.230 176.727 176.870 0.144 0.000 1.080 9 L CA -0.291 54.625 54.840 0.126 0.000 0.803 9 L CB 1.061 43.226 42.059 0.177 0.000 1.174 9 L HN 0.050 nan 8.230 nan 0.000 0.443 10 M N 2.692 122.352 119.600 0.100 0.000 2.383 10 M HA 0.403 4.882 4.480 -0.000 0.000 0.325 10 M C -0.318 175.872 176.300 -0.184 0.000 1.092 10 M CA -0.536 54.767 55.300 0.005 0.000 0.961 10 M CB 2.262 34.843 32.600 -0.032 0.000 1.672 10 M HN 0.442 nan 8.290 nan 0.000 0.438 11 R N 3.240 123.553 120.500 -0.312 0.000 2.351 11 R HA 0.332 4.672 4.340 -0.000 0.000 0.318 11 R C -1.267 174.690 176.300 -0.571 0.000 1.055 11 R CA 0.056 55.702 56.100 -0.758 0.000 0.968 11 R CB 0.320 30.331 30.300 -0.482 0.000 0.974 11 R HN 0.538 nan 8.270 nan 0.000 0.439 12 I N 2.917 123.022 120.570 -0.775 0.000 2.433 12 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 12 I C -0.063 175.583 176.117 -0.785 0.000 1.001 12 I CA -0.306 60.539 61.300 -0.758 0.000 1.119 12 I CB 1.638 39.055 38.000 -0.972 0.000 1.289 12 I HN 0.528 nan 8.210 nan 0.000 0.438 13 S N 5.366 120.800 115.700 -0.443 0.000 2.456 13 S HA 0.893 5.362 4.470 -0.000 0.000 0.316 13 S C -0.581 173.925 174.600 -0.158 0.000 1.089 13 S CA -0.256 57.780 58.200 -0.273 0.000 1.101 13 S CB 0.803 63.900 63.200 -0.172 0.000 0.995 13 S HN 0.829 nan 8.310 nan 0.000 0.468 14 A N 3.643 126.428 122.820 -0.058 0.000 2.606 14 A HA 0.746 5.065 4.320 -0.000 0.000 0.293 14 A C -0.559 177.069 177.584 0.073 0.000 1.082 14 A CA -0.774 51.288 52.037 0.041 0.000 0.685 14 A CB 1.422 20.505 19.000 0.139 0.000 1.284 14 A HN 0.606 nan 8.150 nan 0.000 0.408 15 T N 1.708 116.294 114.554 0.053 0.000 2.767 15 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 15 T C -0.337 174.392 174.700 0.049 0.000 0.963 15 T CA 0.260 62.386 62.100 0.044 0.000 1.019 15 T CB -0.060 68.821 68.868 0.022 0.000 0.923 15 T HN 0.384 nan 8.240 nan 0.000 0.468 16 I N 3.782 124.379 120.570 0.046 0.000 2.418 16 I HA 0.292 4.461 4.170 -0.000 0.000 0.287 16 I C -0.069 176.053 176.117 0.010 0.000 1.008 16 I CA -0.926 60.390 61.300 0.026 0.000 1.104 16 I CB 1.266 39.279 38.000 0.022 0.000 1.264 16 I HN 0.583 nan 8.210 nan 0.000 0.438 17 N N 5.253 123.952 118.700 -0.001 0.000 2.714 17 N HA -0.207 4.533 4.740 -0.000 0.000 0.252 17 N C 0.949 176.458 175.510 -0.001 0.000 1.014 17 N CA 1.288 54.334 53.050 -0.007 0.000 0.735 17 N CB -0.881 37.598 38.487 -0.013 0.000 0.924 17 N HN 1.193 nan 8.380 nan 0.000 0.540 18 G N -1.093 107.709 108.800 0.003 0.000 2.205 18 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.261 18 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.261 18 G C 0.019 174.924 174.900 0.008 0.000 0.980 18 G CA 0.927 46.029 45.100 0.004 0.000 0.632 18 G HN 0.680 nan 8.290 nan 0.000 0.533 19 K N 1.090 121.498 120.400 0.013 0.000 2.323 19 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 19 K C -2.793 173.824 176.600 0.028 0.000 0.947 19 K CA -2.421 53.877 56.287 0.018 0.000 0.819 19 K CB 2.017 34.528 32.500 0.017 0.000 1.109 19 K HN -0.058 nan 8.250 nan 0.000 0.429 20 P HA 0.078 nan 4.420 nan 0.000 0.267 20 P C -1.096 176.230 177.300 0.043 0.000 1.209 20 P CA -0.095 63.022 63.100 0.027 0.000 0.763 20 P CB 0.644 32.352 31.700 0.014 0.000 0.816 21 R N 2.117 122.657 120.500 0.067 0.000 2.837 21 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 21 R C -1.238 175.111 176.300 0.083 0.000 0.993 21 R CA -1.037 55.129 56.100 0.109 0.000 0.931 21 R CB 1.646 32.055 30.300 0.182 0.000 1.206 21 R HN 0.145 nan 8.270 nan 0.000 0.474 22 V N 3.199 123.166 119.914 0.089 0.000 2.525 22 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 22 V C -1.036 175.093 176.094 0.058 0.000 1.034 22 V CA -0.767 61.497 62.300 -0.061 0.000 0.863 22 V CB 1.353 33.145 31.823 -0.051 0.000 0.999 22 V HN 0.703 nan 8.190 nan 0.000 0.423 23 F N 2.902 122.778 119.950 -0.123 0.000 2.613 23 F HA 0.845 5.371 4.527 -0.000 0.000 0.314 23 F C -1.629 174.046 175.800 -0.208 0.000 1.075 23 F CA -1.481 56.494 58.000 -0.042 0.000 0.945 23 F CB 1.494 40.494 39.000 0.001 0.000 1.310 23 F HN 0.307 nan 8.300 nan 0.000 0.467 24 Y N 1.938 122.352 120.300 0.189 0.000 2.335 24 Y HA 0.663 5.213 4.550 -0.000 0.000 0.338 24 Y C -0.110 175.884 175.900 0.156 0.000 0.977 24 Y CA -1.121 57.035 58.100 0.092 0.000 1.114 24 Y CB 1.945 40.434 38.460 0.048 0.000 1.182 24 Y HN 0.717 nan 8.280 nan 0.000 0.463 25 V N -0.617 119.422 119.914 0.208 0.000 3.114 25 V HA 0.633 4.752 4.120 -0.000 0.000 0.308 25 V C -0.735 175.423 176.094 0.106 0.000 1.168 25 V CA -1.384 61.021 62.300 0.175 0.000 1.015 25 V CB 2.092 34.046 31.823 0.219 0.000 1.050 25 V HN 0.696 nan 8.190 nan 0.000 0.433 26 E N 2.528 122.775 120.200 0.078 0.000 2.319 26 E HA 0.354 4.704 4.350 -0.000 0.000 0.268 26 E C -2.028 174.597 176.600 0.042 0.000 1.050 26 E CA -1.698 54.733 56.400 0.051 0.000 0.878 26 E CB 1.610 31.331 29.700 0.035 0.000 1.066 26 E HN 0.560 nan 8.360 nan 0.000 0.406 27 P HA -0.197 nan 4.420 nan 0.000 0.218 27 P C 1.012 178.328 177.300 0.027 0.000 1.148 27 P CA 1.248 64.366 63.100 0.029 0.000 0.822 27 P CB 0.055 31.768 31.700 0.022 0.000 0.784 28 R N -1.127 119.383 120.500 0.017 0.000 2.328 28 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 28 R C 0.915 177.203 176.300 -0.020 0.000 1.056 28 R CA 0.448 56.551 56.100 0.005 0.000 1.016 28 R CB -0.844 29.456 30.300 -0.000 0.000 0.872 28 R HN 0.233 nan 8.270 nan 0.000 0.471 29 M N 2.710 122.297 119.600 -0.022 0.000 2.157 29 M HA 0.163 4.643 4.480 -0.000 0.000 0.354 29 M C -0.705 175.575 176.300 -0.032 0.000 1.170 29 M CA -0.886 54.361 55.300 -0.088 0.000 1.060 29 M CB 0.956 33.522 32.600 -0.057 0.000 1.615 29 M HN 0.292 nan 8.290 nan 0.000 0.460 30 H N 2.755 121.838 119.070 0.022 0.000 2.603 30 H HA 0.175 4.731 4.556 -0.000 0.000 0.370 30 H C 0.489 175.823 175.328 0.011 0.000 1.225 30 H CA -0.908 55.151 56.048 0.018 0.000 1.410 30 H CB 0.334 30.103 29.762 0.012 0.000 1.495 30 H HN 0.727 nan 8.280 nan 0.000 0.602 31 L N 0.866 122.220 121.223 0.219 0.000 2.079 31 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 31 L C 2.285 179.218 176.870 0.105 0.000 1.081 31 L CA 2.198 57.107 54.840 0.114 0.000 0.752 31 L CB -1.473 40.625 42.059 0.064 0.000 0.896 31 L HN 0.906 nan 8.230 nan 0.000 0.433 32 A N -0.797 122.130 122.820 0.178 0.000 1.865 32 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 32 A C 2.067 179.744 177.584 0.155 0.000 1.191 32 A CA 2.046 54.149 52.037 0.110 0.000 0.623 32 A CB -0.932 18.058 19.000 -0.016 0.000 0.826 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 D N -0.266 120.308 120.400 0.289 0.000 2.144 33 D HA -0.022 4.617 4.640 -0.000 0.000 0.199 33 D C 2.232 178.518 176.300 -0.023 0.000 0.984 33 D CA 1.434 55.460 54.000 0.044 0.000 0.834 33 D CB -0.375 40.302 40.800 -0.206 0.000 0.955 33 D HN 0.420 nan 8.370 nan 0.000 0.465 34 A N 0.491 123.292 122.820 -0.031 0.000 1.877 34 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 34 A C 2.393 179.852 177.584 -0.210 0.000 1.186 34 A CA 0.888 52.856 52.037 -0.115 0.000 0.620 34 A CB -0.786 18.144 19.000 -0.117 0.000 0.822 34 A HN 0.208 nan 8.150 nan 0.000 0.443 35 L N -1.035 120.077 121.223 -0.184 0.000 2.017 35 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 35 L C 2.941 179.737 176.870 -0.123 0.000 1.073 35 L CA 1.713 56.437 54.840 -0.192 0.000 0.745 35 L CB -0.472 41.509 42.059 -0.131 0.000 0.894 35 L HN 0.364 nan 8.230 nan 0.000 0.432 36 R N -0.119 120.338 120.500 -0.071 0.000 2.062 36 R HA -0.132 4.207 4.340 -0.000 0.000 0.231 36 R C 2.129 178.406 176.300 -0.039 0.000 1.136 36 R CA 1.579 57.653 56.100 -0.043 0.000 0.948 36 R CB -0.218 30.076 30.300 -0.010 0.000 0.845 36 R HN 0.421 nan 8.270 nan 0.000 0.430 37 E N -0.318 119.859 120.200 -0.039 0.000 2.276 37 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 37 E C 1.800 178.383 176.600 -0.029 0.000 0.983 37 E CA 0.493 56.877 56.400 -0.027 0.000 0.861 37 E CB 0.508 30.197 29.700 -0.019 0.000 0.817 37 E HN 0.069 nan 8.360 nan 0.000 0.485 38 V N 0.253 120.134 119.914 -0.055 0.000 2.521 38 V HA -0.084 4.036 4.120 -0.000 0.000 0.239 38 V C 2.028 178.087 176.094 -0.058 0.000 1.053 38 V CA 0.726 63.006 62.300 -0.034 0.000 1.073 38 V CB 0.293 32.103 31.823 -0.022 0.000 0.746 38 V HN 0.061 nan 8.190 nan 0.000 0.476 39 V N 0.607 120.429 119.914 -0.153 0.000 2.871 39 V HA 0.243 4.363 4.120 -0.000 0.000 0.256 39 V C 1.791 177.841 176.094 -0.073 0.000 1.082 39 V CA 1.422 63.639 62.300 -0.139 0.000 1.105 39 V CB -0.572 31.097 31.823 -0.257 0.000 0.713 39 V HN 0.788 nan 8.190 nan 0.000 0.473 40 G N 0.630 109.390 108.800 -0.066 0.000 2.149 40 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 40 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 40 G C -0.021 174.855 174.900 -0.041 0.000 1.018 40 G CA 0.052 45.128 45.100 -0.040 0.000 0.728 40 G HN 0.456 nan 8.290 nan 0.000 0.508 41 L N 1.868 123.056 121.223 -0.058 0.000 2.360 41 L HA 0.355 4.694 4.340 -0.000 0.000 0.265 41 L C 1.765 178.604 176.870 -0.053 0.000 1.066 41 L CA 0.033 54.840 54.840 -0.054 0.000 0.929 41 L CB 0.919 42.938 42.059 -0.067 0.000 1.306 41 L HN 0.324 nan 8.230 nan 0.000 0.434 42 T N -3.183 111.348 114.554 -0.038 0.000 3.160 42 T HA -0.039 4.311 4.350 -0.000 0.000 0.257 42 T C 1.827 176.496 174.700 -0.052 0.000 1.147 42 T CA 0.547 62.627 62.100 -0.033 0.000 1.064 42 T CB 0.175 69.037 68.868 -0.011 0.000 0.949 42 T HN 0.602 nan 8.240 nan 0.000 0.526 43 G N 1.609 110.371 108.800 -0.063 0.000 2.450 43 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 43 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 43 G C 0.755 175.581 174.900 -0.123 0.000 1.130 43 G CA 0.467 45.516 45.100 -0.084 0.000 0.760 43 G HN 0.531 nan 8.290 nan 0.000 0.557 44 T N 2.504 116.992 114.554 -0.110 0.000 2.799 44 T HA 0.363 4.713 4.350 -0.000 0.000 0.296 44 T C 0.050 174.656 174.700 -0.158 0.000 0.947 44 T CA -0.051 61.973 62.100 -0.126 0.000 1.141 44 T CB 1.099 69.913 68.868 -0.090 0.000 0.891 44 T HN -0.011 nan 8.240 nan 0.000 0.533 45 K N 3.015 123.260 120.400 -0.259 0.000 2.123 45 K HA 0.562 4.882 4.320 -0.000 0.000 0.248 45 K C -0.215 176.266 176.600 -0.198 0.000 0.969 45 K CA -0.761 55.302 56.287 -0.374 0.000 0.882 45 K CB 1.851 33.727 32.500 -1.040 0.000 1.080 45 K HN 0.502 nan 8.250 nan 0.000 0.441 46 I N 0.713 121.264 120.570 -0.030 0.000 2.411 46 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 46 I C 0.888 177.143 176.117 0.229 0.000 1.012 46 I CA -0.288 61.057 61.300 0.075 0.000 1.119 46 I CB 1.896 39.957 38.000 0.103 0.000 1.261 46 I HN 0.822 nan 8.210 nan 0.000 0.448 47 G N 3.222 112.132 108.800 0.182 0.000 2.944 47 G HA2 0.078 4.038 3.960 -0.000 0.000 0.220 47 G HA3 0.078 4.038 3.960 -0.000 0.000 0.220 47 G C 0.819 175.786 174.900 0.111 0.000 1.100 47 G CA 0.734 45.969 45.100 0.224 0.000 0.780 47 G HN 0.775 nan 8.290 nan 0.000 0.539 48 C N -2.885 116.456 119.300 0.069 0.000 4.673 48 C HA 0.439 4.898 4.460 -0.000 0.000 0.528 48 C C 1.000 176.007 174.990 0.028 0.000 1.406 48 C CA 0.634 59.678 59.018 0.044 0.000 2.438 48 C CB 0.070 27.831 27.740 0.035 0.000 3.494 48 C HN 0.305 nan 8.230 nan 0.000 0.537 49 E N 0.813 121.013 120.200 0.001 0.000 2.722 49 E HA -0.237 4.113 4.350 -0.000 0.000 0.265 49 E C 0.466 177.058 176.600 -0.014 0.000 1.081 49 E CA 0.972 57.355 56.400 -0.028 0.000 0.781 49 E CB -0.957 28.770 29.700 0.044 0.000 1.372 49 E HN 0.796 nan 8.360 nan 0.000 0.423 50 Q N -1.459 118.334 119.800 -0.011 0.000 2.140 50 Q HA 0.166 4.506 4.340 -0.000 0.000 0.227 50 Q C 1.239 177.232 176.000 -0.011 0.000 0.798 50 Q CA 0.747 56.548 55.803 -0.003 0.000 0.987 50 Q CB 1.605 30.349 28.738 0.009 0.000 1.161 50 Q HN 0.456 nan 8.270 nan 0.000 0.480 51 G N 0.578 109.364 108.800 -0.024 0.000 2.179 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 51 G C 0.862 175.756 174.900 -0.011 0.000 0.977 51 G CA 0.696 45.782 45.100 -0.023 0.000 0.641 51 G HN 0.258 nan 8.290 nan 0.000 0.533 52 V N 0.771 120.685 119.914 -0.001 0.000 2.426 52 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 52 V C 3.157 179.262 176.094 0.018 0.000 1.036 52 V CA 2.215 64.520 62.300 0.008 0.000 1.044 52 V CB -0.638 31.194 31.823 0.014 0.000 0.688 52 V HN 1.115 nan 8.190 nan 0.000 0.462 53 C N 0.971 120.287 119.300 0.027 0.000 2.432 53 C HA 0.288 4.748 4.460 -0.000 0.000 0.280 53 C C 2.304 177.317 174.990 0.038 0.000 1.353 53 C CA 0.138 59.183 59.018 0.046 0.000 1.766 53 C CB -0.973 26.806 27.740 0.065 0.000 1.924 53 C HN 0.968 nan 8.230 nan 0.000 0.509 54 G N 0.993 109.800 108.800 0.012 0.000 2.184 54 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 54 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 54 G C 1.167 176.057 174.900 -0.016 0.000 0.975 54 G CA 1.342 46.442 45.100 -0.001 0.000 0.642 54 G HN 1.410 nan 8.290 nan 0.000 0.536 55 S N -0.607 115.083 115.700 -0.018 0.000 2.442 55 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 55 S C 2.399 176.926 174.600 -0.122 0.000 1.007 55 S CA 2.040 60.196 58.200 -0.074 0.000 0.965 55 S CB -0.891 62.265 63.200 -0.073 0.000 0.773 55 S HN 1.727 nan 8.310 nan 0.000 0.504 56 C N 1.058 120.302 119.300 -0.092 0.000 2.791 56 C HA 0.373 4.833 4.460 -0.000 0.000 0.270 56 C C 0.955 175.896 174.990 -0.082 0.000 1.257 56 C CA -0.807 58.150 59.018 -0.101 0.000 1.699 56 C CB -2.136 25.539 27.740 -0.109 0.000 1.904 56 C HN 0.361 nan 8.230 nan 0.000 0.603 57 T N 3.818 118.332 114.554 -0.067 0.000 2.908 57 T HA 0.382 4.731 4.350 -0.000 0.000 0.301 57 T C 0.026 174.693 174.700 -0.055 0.000 1.019 57 T CA 1.030 63.099 62.100 -0.052 0.000 1.152 57 T CB 0.043 68.889 68.868 -0.036 0.000 0.966 57 T HN 0.729 nan 8.240 nan 0.000 0.540 58 I N -0.394 120.148 120.570 -0.046 0.000 3.279 58 I HA 0.656 4.826 4.170 -0.000 0.000 0.315 58 I C -1.320 174.778 176.117 -0.032 0.000 1.187 58 I CA -1.750 59.523 61.300 -0.044 0.000 0.953 58 I CB 1.851 39.825 38.000 -0.044 0.000 1.279 58 I HN 0.343 nan 8.210 nan 0.000 0.465 59 L N 3.101 124.307 121.223 -0.028 0.000 2.282 59 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 59 L C -0.734 176.128 176.870 -0.013 0.000 1.033 59 L CA -0.494 54.335 54.840 -0.020 0.000 0.807 59 L CB 1.561 43.608 42.059 -0.020 0.000 1.209 59 L HN 0.439 nan 8.230 nan 0.000 0.423 60 I N 3.540 124.106 120.570 -0.008 0.000 2.382 60 I HA 0.210 4.379 4.170 -0.000 0.000 0.286 60 I C -0.442 175.675 176.117 -0.001 0.000 1.002 60 I CA -0.441 60.858 61.300 -0.001 0.000 1.135 60 I CB 1.427 39.429 38.000 0.003 0.000 1.288 60 I HN 0.657 nan 8.210 nan 0.000 0.448 61 D N 5.472 125.873 120.400 0.001 0.000 2.708 61 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 61 D C 1.142 177.440 176.300 -0.003 0.000 1.146 61 D CA 1.508 55.508 54.000 -0.000 0.000 0.662 61 D CB -0.900 39.900 40.800 0.000 0.000 1.059 61 D HN 1.147 nan 8.370 nan 0.000 0.428 62 G N -1.415 107.382 108.800 -0.005 0.000 2.179 62 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.260 62 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.260 62 G C 0.378 175.274 174.900 -0.008 0.000 0.977 62 G CA 0.692 45.788 45.100 -0.007 0.000 0.641 62 G HN 1.274 nan 8.290 nan 0.000 0.533 63 A N 1.159 123.975 122.820 -0.007 0.000 2.304 63 A HA 0.819 5.139 4.320 -0.000 0.000 0.323 63 A C -2.113 175.465 177.584 -0.011 0.000 1.195 63 A CA -1.455 50.577 52.037 -0.008 0.000 0.826 63 A CB 1.653 20.649 19.000 -0.006 0.000 1.184 63 A HN 0.174 nan 8.150 nan 0.000 0.496 64 P HA 0.306 nan 4.420 nan 0.000 0.271 64 P C -0.789 176.502 177.300 -0.015 0.000 1.220 64 P CA 0.473 63.564 63.100 -0.015 0.000 0.768 64 P CB 0.719 32.410 31.700 -0.014 0.000 0.848 65 M N 2.437 122.025 119.600 -0.019 0.000 2.575 65 M HA 0.381 4.860 4.480 -0.000 0.000 0.284 65 M C -0.008 176.275 176.300 -0.028 0.000 1.253 65 M CA -1.024 54.264 55.300 -0.019 0.000 0.861 65 M CB 2.498 35.089 32.600 -0.014 0.000 1.733 65 M HN 0.051 nan 8.290 nan 0.000 0.462 66 R N 1.112 121.592 120.500 -0.032 0.000 2.210 66 R HA 0.202 4.542 4.340 -0.000 0.000 0.338 66 R C 0.848 177.112 176.300 -0.060 0.000 1.062 66 R CA -0.042 56.029 56.100 -0.049 0.000 0.902 66 R CB 0.436 30.707 30.300 -0.049 0.000 1.050 66 R HN 0.909 nan 8.270 nan 0.000 0.461 67 S N 0.470 116.126 115.700 -0.073 0.000 2.481 67 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 67 S C 1.865 176.379 174.600 -0.144 0.000 0.996 67 S CA 0.674 58.831 58.200 -0.071 0.000 0.942 67 S CB -0.427 62.739 63.200 -0.057 0.000 0.768 67 S HN 0.799 nan 8.310 nan 0.000 0.520 68 C N 0.130 119.282 119.300 -0.247 0.000 2.514 68 C HA 0.426 4.886 4.460 -0.000 0.000 0.271 68 C C 1.572 176.400 174.990 -0.269 0.000 1.399 68 C CA -0.483 58.218 59.018 -0.529 0.000 1.765 68 C CB -1.518 25.948 27.740 -0.458 0.000 1.893 68 C HN 0.558 nan 8.230 nan 0.000 0.531 69 L N 1.468 122.621 121.223 -0.117 0.000 3.017 69 L HA 0.277 4.617 4.340 -0.000 0.000 0.255 69 L C -0.110 176.757 176.870 -0.006 0.000 1.247 69 L CA 0.336 55.152 54.840 -0.040 0.000 1.038 69 L CB -0.148 41.891 42.059 -0.033 0.000 1.380 69 L HN 0.274 nan 8.230 nan 0.000 0.548 70 T N 0.912 115.471 114.554 0.007 0.000 2.879 70 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 70 T C -0.020 174.725 174.700 0.074 0.000 0.993 70 T CA -0.418 61.702 62.100 0.032 0.000 0.975 70 T CB 2.212 71.093 68.868 0.022 0.000 0.981 70 T HN -0.016 nan 8.240 nan 0.000 0.439 71 L N 2.347 123.614 121.223 0.072 0.000 2.456 71 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 71 L C 1.918 178.848 176.870 0.099 0.000 1.189 71 L CA -0.473 54.420 54.840 0.088 0.000 0.846 71 L CB 0.374 42.470 42.059 0.062 0.000 1.111 71 L HN 0.865 nan 8.230 nan 0.000 0.475 72 A N 3.189 126.081 122.820 0.119 0.000 1.908 72 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 72 A C 2.011 179.699 177.584 0.174 0.000 1.181 72 A CA 1.963 54.101 52.037 0.169 0.000 0.627 72 A CB -0.809 18.303 19.000 0.188 0.000 0.818 72 A HN 0.753 nan 8.150 nan 0.000 0.445 73 V N -2.449 117.524 119.914 0.099 0.000 2.720 73 V HA -0.260 3.860 4.120 -0.000 0.000 0.256 73 V C 1.806 177.913 176.094 0.021 0.000 1.082 73 V CA 2.131 64.451 62.300 0.034 0.000 1.101 73 V CB -1.208 30.622 31.823 0.012 0.000 0.693 73 V HN 0.637 nan 8.190 nan 0.000 0.479 74 Q N 0.453 120.279 119.800 0.044 0.000 2.482 74 Q HA 0.294 4.634 4.340 -0.000 0.000 0.209 74 Q C 2.144 178.167 176.000 0.038 0.000 0.961 74 Q CA 0.781 56.602 55.803 0.030 0.000 0.945 74 Q CB -0.067 28.690 28.738 0.032 0.000 1.012 74 Q HN 0.795 nan 8.270 nan 0.000 0.515 75 A N 0.910 123.772 122.820 0.070 0.000 2.169 75 A HA -0.047 4.272 4.320 -0.000 0.000 0.212 75 A C 0.762 178.370 177.584 0.039 0.000 1.153 75 A CA -0.048 52.044 52.037 0.092 0.000 0.756 75 A CB 0.005 19.137 19.000 0.219 0.000 0.813 75 A HN 0.235 nan 8.150 nan 0.000 0.471 76 E N 0.136 120.326 120.200 -0.017 0.000 2.652 76 E HA 0.263 4.612 4.350 -0.000 0.000 0.255 76 E C 1.178 177.754 176.600 -0.039 0.000 0.952 76 E CA 1.047 57.406 56.400 -0.068 0.000 0.947 76 E CB -0.460 29.190 29.700 -0.083 0.000 0.912 76 E HN 0.876 nan 8.360 nan 0.000 0.489 77 G N 3.072 111.846 108.800 -0.044 0.000 2.155 77 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 77 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 77 G C 0.195 175.090 174.900 -0.008 0.000 0.983 77 G CA 0.211 45.295 45.100 -0.026 0.000 0.676 77 G HN 0.643 nan 8.290 nan 0.000 0.528 78 C N -0.485 118.818 119.300 0.006 0.000 2.486 78 C HA 0.850 5.310 4.460 -0.000 0.000 0.348 78 C C 0.915 175.919 174.990 0.023 0.000 1.203 78 C CA -0.029 58.998 59.018 0.015 0.000 1.911 78 C CB 1.853 29.607 27.740 0.023 0.000 2.340 78 C HN 0.613 nan 8.230 nan 0.000 0.511 79 S N 1.260 116.970 115.700 0.017 0.000 2.448 79 S HA 0.659 5.129 4.470 -0.000 0.000 0.320 79 S C -0.795 173.813 174.600 0.015 0.000 1.071 79 S CA -0.386 57.824 58.200 0.016 0.000 1.113 79 S CB -0.266 62.939 63.200 0.008 0.000 0.972 79 S HN 0.503 nan 8.310 nan 0.000 0.465 80 I N 4.037 124.619 120.570 0.020 0.000 2.437 80 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 80 I C 0.084 176.198 176.117 -0.004 0.000 0.984 80 I CA -0.500 60.805 61.300 0.009 0.000 1.214 80 I CB 1.733 39.742 38.000 0.014 0.000 1.365 80 I HN 0.556 nan 8.210 nan 0.000 0.469 81 E N 3.931 124.122 120.200 -0.015 0.000 2.218 81 E HA 0.353 4.703 4.350 -0.000 0.000 0.263 81 E C -0.864 175.715 176.600 -0.036 0.000 0.879 81 E CA -0.577 55.809 56.400 -0.023 0.000 0.762 81 E CB 2.146 31.832 29.700 -0.023 0.000 1.166 81 E HN 0.691 nan 8.360 nan 0.000 0.415 82 T N -1.453 113.076 114.554 -0.043 0.000 2.938 82 T HA 0.210 4.560 4.350 -0.000 0.000 0.285 82 T C 1.062 175.725 174.700 -0.062 0.000 1.028 82 T CA -0.745 61.321 62.100 -0.056 0.000 1.005 82 T CB 1.466 70.298 68.868 -0.060 0.000 1.157 82 T HN 0.189 nan 8.240 nan 0.000 0.550 83 V N 0.821 120.690 119.914 -0.075 0.000 2.469 83 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 83 V C 2.356 178.408 176.094 -0.069 0.000 1.064 83 V CA 2.359 64.609 62.300 -0.084 0.000 1.066 83 V CB -1.109 30.653 31.823 -0.102 0.000 0.667 83 V HN 0.965 nan 8.190 nan 0.000 0.461 84 E N 0.460 120.625 120.200 -0.059 0.000 2.209 84 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 84 E C 2.018 178.595 176.600 -0.039 0.000 0.993 84 E CA 1.236 57.608 56.400 -0.046 0.000 0.819 84 E CB -0.605 29.071 29.700 -0.040 0.000 0.745 84 E HN 0.681 nan 8.360 nan 0.000 0.477 85 G N -0.342 108.435 108.800 -0.039 0.000 2.985 85 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.209 85 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.209 85 G C 1.272 176.153 174.900 -0.033 0.000 1.165 85 G CA -0.195 44.887 45.100 -0.031 0.000 0.776 85 G HN 0.122 nan 8.290 nan 0.000 0.541 86 L N 1.323 122.519 121.223 -0.043 0.000 1.988 86 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 86 L C 2.090 178.939 176.870 -0.035 0.000 1.071 86 L CA 0.889 55.701 54.840 -0.046 0.000 0.744 86 L CB -0.573 41.444 42.059 -0.069 0.000 0.893 86 L HN 0.364 nan 8.230 nan 0.000 0.433 87 S N 0.567 116.246 115.700 -0.034 0.000 2.546 87 S HA -0.025 4.445 4.470 -0.000 0.000 0.290 87 S C -0.024 174.567 174.600 -0.016 0.000 1.290 87 S CA -0.282 57.904 58.200 -0.023 0.000 1.069 87 S CB 0.834 64.021 63.200 -0.021 0.000 0.846 87 S HN 0.207 nan 8.310 nan 0.000 0.495 88 Q N 2.082 121.875 119.800 -0.011 0.000 2.340 88 Q HA 0.491 4.831 4.340 -0.000 0.000 0.259 88 Q C 0.925 176.922 176.000 -0.005 0.000 0.964 88 Q CA 0.598 56.397 55.803 -0.007 0.000 0.900 88 Q CB 1.175 29.910 28.738 -0.005 0.000 1.228 88 Q HN 1.241 nan 8.270 nan 0.000 0.449 89 G N 3.677 112.474 108.800 -0.004 0.000 2.562 89 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.250 89 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.250 89 G C -0.391 174.507 174.900 -0.003 0.000 1.269 89 G CA -0.254 44.845 45.100 -0.002 0.000 0.919 89 G HN 0.693 nan 8.290 nan 0.000 0.574 90 E N 1.149 121.349 120.200 -0.001 0.000 2.698 90 E HA 0.395 4.745 4.350 -0.000 0.000 0.242 90 E C -0.046 176.554 176.600 0.001 0.000 1.243 90 E CA 0.001 56.401 56.400 -0.001 0.000 1.483 90 E CB 0.342 30.042 29.700 0.000 0.000 1.495 90 E HN 0.370 nan 8.360 nan 0.000 0.440 91 K N 1.022 121.422 120.400 0.000 0.000 2.498 91 K HA 0.390 4.710 4.320 -0.000 0.000 0.254 91 K C -0.669 175.931 176.600 0.001 0.000 0.933 91 K CA -0.749 55.540 56.287 0.003 0.000 0.806 91 K CB 2.337 34.840 32.500 0.005 0.000 1.301 91 K HN 0.064 nan 8.250 nan 0.000 0.432 92 L N 3.075 124.301 121.223 0.005 0.000 2.456 92 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 92 L C 0.906 177.779 176.870 0.005 0.000 1.189 92 L CA -0.088 54.754 54.840 0.002 0.000 0.846 92 L CB 0.103 42.171 42.059 0.014 0.000 1.111 92 L HN 0.773 nan 8.230 nan 0.000 0.475 93 N N 1.868 120.566 118.700 -0.004 0.000 2.327 93 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 93 N C 0.981 176.502 175.510 0.018 0.000 1.281 93 N CA -0.152 52.899 53.050 0.002 0.000 0.942 93 N CB 0.853 39.335 38.487 -0.009 0.000 1.199 93 N HN 0.632 nan 8.380 nan 0.000 0.532 94 A N 0.189 123.024 122.820 0.025 0.000 1.903 94 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 94 A C 2.111 179.737 177.584 0.070 0.000 1.191 94 A CA 1.612 53.677 52.037 0.045 0.000 0.638 94 A CB -1.109 17.914 19.000 0.039 0.000 0.823 94 A HN 0.695 nan 8.150 nan 0.000 0.451 95 L N -0.320 120.937 121.223 0.055 0.000 2.017 95 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 95 L C 2.518 179.452 176.870 0.107 0.000 1.073 95 L CA 2.457 57.351 54.840 0.090 0.000 0.745 95 L CB -0.796 41.279 42.059 0.027 0.000 0.894 95 L HN 0.534 nan 8.230 nan 0.000 0.432 96 Q N -0.803 118.995 119.800 -0.003 0.000 2.050 96 Q HA -0.266 4.073 4.340 -0.000 0.000 0.202 96 Q C 1.957 178.020 176.000 0.106 0.000 0.980 96 Q CA 1.923 57.709 55.803 -0.028 0.000 0.840 96 Q CB -0.302 28.401 28.738 -0.058 0.000 0.898 96 Q HN 0.645 nan 8.270 nan 0.000 0.424 97 D N -0.211 120.247 120.400 0.096 0.000 2.144 97 D HA -0.154 4.485 4.640 -0.000 0.000 0.199 97 D C 1.973 178.374 176.300 0.168 0.000 0.984 97 D CA 1.321 55.386 54.000 0.109 0.000 0.834 97 D CB -0.067 40.778 40.800 0.075 0.000 0.955 97 D HN 0.063 nan 8.370 nan 0.000 0.465 98 S N -1.574 114.257 115.700 0.218 0.000 2.383 98 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 98 S C 1.738 176.555 174.600 0.363 0.000 1.026 98 S CA 0.630 59.008 58.200 0.297 0.000 0.981 98 S CB -0.568 62.782 63.200 0.249 0.000 0.818 98 S HN 0.286 nan 8.310 nan 0.000 0.472 99 F N 2.039 122.055 119.950 0.109 0.000 2.134 99 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 99 F C 2.574 178.440 175.800 0.111 0.000 1.097 99 F CA 1.460 59.515 58.000 0.092 0.000 1.264 99 F CB -0.476 38.551 39.000 0.045 0.000 1.001 99 F HN 0.187 nan 8.300 nan 0.000 0.479 100 R N 0.268 120.937 120.500 0.282 0.000 2.066 100 R HA -0.106 4.233 4.340 -0.000 0.000 0.232 100 R C 2.393 178.773 176.300 0.134 0.000 1.131 100 R CA 1.298 57.509 56.100 0.184 0.000 0.955 100 R CB -0.152 30.226 30.300 0.131 0.000 0.851 100 R HN 0.154 nan 8.270 nan 0.000 0.432 101 R N -0.959 119.604 120.500 0.104 0.000 2.096 101 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 101 R C 1.579 177.812 176.300 -0.112 0.000 1.127 101 R CA 1.661 57.749 56.100 -0.018 0.000 0.968 101 R CB -0.245 30.016 30.300 -0.065 0.000 0.861 101 R HN 0.450 nan 8.270 nan 0.000 0.440 102 H N -1.824 117.274 119.070 0.047 0.000 2.539 102 H HA 0.038 4.594 4.556 -0.000 0.000 0.269 102 H C -0.385 174.989 175.328 0.076 0.000 0.980 102 H CA 0.270 56.333 56.048 0.024 0.000 1.152 102 H CB 0.051 29.785 29.762 -0.046 0.000 1.407 102 H HN 0.214 nan 8.280 nan 0.000 0.564 103 H N -0.068 119.032 119.070 0.051 0.000 2.750 103 H HA -0.200 4.356 4.556 -0.000 0.000 0.327 103 H C 0.538 175.867 175.328 0.001 0.000 1.199 103 H CA -0.025 56.040 56.048 0.028 0.000 1.149 103 H CB -1.329 28.439 29.762 0.010 0.000 1.543 103 H HN 0.475 nan 8.280 nan 0.000 0.427 104 A N 1.635 124.393 122.820 -0.104 0.000 2.302 104 A HA 0.471 4.791 4.320 -0.000 0.000 0.219 104 A C 0.688 178.178 177.584 -0.157 0.000 1.243 104 A CA 0.433 52.304 52.037 -0.277 0.000 0.856 104 A CB -0.072 18.484 19.000 -0.740 0.000 0.893 104 A HN 0.641 nan 8.150 nan 0.000 0.491 105 L N -5.967 115.170 121.223 -0.143 0.000 2.506 105 L HA 0.628 4.968 4.340 -0.000 0.000 0.257 105 L C -0.348 176.447 176.870 -0.125 0.000 0.964 105 L CA -0.879 53.928 54.840 -0.055 0.000 0.836 105 L CB 1.250 43.380 42.059 0.118 0.000 1.384 105 L HN 0.034 nan 8.230 nan 0.000 0.410 106 Q N 0.771 120.534 119.800 -0.061 0.000 2.435 106 Q HA 0.096 4.435 4.340 -0.000 0.000 0.180 106 Q C 1.767 177.796 176.000 0.048 0.000 0.699 106 Q CA 0.873 56.679 55.803 0.005 0.000 0.805 106 Q CB 0.416 29.138 28.738 -0.026 0.000 1.157 106 Q HN 0.977 nan 8.270 nan 0.000 0.570 107 C N -0.101 119.223 119.300 0.041 0.000 2.448 107 C HA 0.368 4.828 4.460 -0.000 0.000 0.280 107 C C 1.735 176.788 174.990 0.105 0.000 1.398 107 C CA 0.531 59.587 59.018 0.063 0.000 1.774 107 C CB -0.998 26.771 27.740 0.048 0.000 1.888 107 C HN 0.860 nan 8.230 nan 0.000 0.519 108 G N -0.508 108.354 108.800 0.102 0.000 2.184 108 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 108 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 108 G C 0.409 175.389 174.900 0.133 0.000 0.975 108 G CA 0.525 45.689 45.100 0.107 0.000 0.642 108 G HN 0.562 nan 8.290 nan 0.000 0.536 109 F N 1.264 121.219 119.950 0.007 0.000 2.234 109 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 109 F C 2.846 178.652 175.800 0.010 0.000 1.087 109 F CA 2.211 60.214 58.000 0.006 0.000 1.340 109 F CB -0.296 38.705 39.000 0.002 0.000 1.031 109 F HN 0.602 nan 8.300 nan 0.000 0.500 110 C N -1.959 117.398 119.300 0.096 0.000 2.594 110 C HA 0.100 4.560 4.460 -0.000 0.000 0.265 110 C C 2.443 177.440 174.990 0.012 0.000 1.351 110 C CA 0.608 59.649 59.018 0.038 0.000 1.744 110 C CB -1.585 26.213 27.740 0.097 0.000 1.890 110 C HN 0.366 nan 8.230 nan 0.000 0.551 111 T N 2.412 116.976 114.554 0.017 0.000 2.699 111 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 111 T C 2.317 176.963 174.700 -0.090 0.000 1.036 111 T CA 2.346 64.451 62.100 0.009 0.000 1.147 111 T CB -0.587 68.288 68.868 0.012 0.000 0.862 111 T HN 0.805 nan 8.240 nan 0.000 0.446 112 A N 1.477 124.223 122.820 -0.123 0.000 1.883 112 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 112 A C 2.678 180.196 177.584 -0.111 0.000 1.186 112 A CA 1.916 53.870 52.037 -0.138 0.000 0.624 112 A CB -1.405 17.501 19.000 -0.157 0.000 0.822 112 A HN 0.529 nan 8.150 nan 0.000 0.444 113 G N -1.216 107.529 108.800 -0.091 0.000 2.408 113 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 113 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 113 G C 1.522 176.412 174.900 -0.016 0.000 1.150 113 G CA 1.135 46.203 45.100 -0.054 0.000 0.776 113 G HN 0.324 nan 8.290 nan 0.000 0.542 114 M N 0.284 119.895 119.600 0.018 0.000 2.086 114 M HA 0.057 4.536 4.480 -0.000 0.000 0.261 114 M C 2.671 178.995 176.300 0.041 0.000 1.067 114 M CA 1.029 56.387 55.300 0.097 0.000 1.116 114 M CB -1.126 31.622 32.600 0.247 0.000 1.348 114 M HN 0.198 nan 8.290 nan 0.000 0.407 115 L N -0.385 120.772 121.223 -0.111 0.000 2.083 115 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 115 L C 2.758 179.573 176.870 -0.091 0.000 1.083 115 L CA 1.128 55.849 54.840 -0.198 0.000 0.752 115 L CB -0.958 40.916 42.059 -0.309 0.000 0.899 115 L HN 0.268 nan 8.230 nan 0.000 0.433 116 A N -0.213 122.565 122.820 -0.069 0.000 1.858 116 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 116 A C 2.384 179.955 177.584 -0.023 0.000 1.190 116 A CA 2.429 54.438 52.037 -0.047 0.000 0.617 116 A CB -0.996 17.976 19.000 -0.047 0.000 0.827 116 A HN 0.374 nan 8.150 nan 0.000 0.443 117 T N 0.363 114.913 114.554 -0.007 0.000 2.746 117 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 117 T C 2.222 176.932 174.700 0.017 0.000 1.039 117 T CA 1.606 63.710 62.100 0.006 0.000 1.142 117 T CB -0.505 68.372 68.868 0.016 0.000 0.866 117 T HN 0.603 nan 8.240 nan 0.000 0.444 118 A N 1.953 124.796 122.820 0.038 0.000 1.908 118 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 118 A C 2.382 179.983 177.584 0.029 0.000 1.181 118 A CA 1.496 53.568 52.037 0.058 0.000 0.627 118 A CB -0.531 18.546 19.000 0.129 0.000 0.818 118 A HN 0.415 nan 8.150 nan 0.000 0.445 119 R N -0.730 119.773 120.500 0.004 0.000 2.096 119 R HA -0.099 4.240 4.340 -0.000 0.000 0.235 119 R C 2.597 178.896 176.300 -0.002 0.000 1.127 119 R CA 1.359 57.457 56.100 -0.005 0.000 0.968 119 R CB -0.413 29.873 30.300 -0.022 0.000 0.861 119 R HN 0.567 nan 8.270 nan 0.000 0.440 120 S N 0.825 116.524 115.700 -0.003 0.000 2.368 120 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 120 S C 1.934 176.534 174.600 0.000 0.000 1.030 120 S CA 0.949 59.147 58.200 -0.003 0.000 0.999 120 S CB -0.077 63.120 63.200 -0.005 0.000 0.844 120 S HN 0.194 nan 8.310 nan 0.000 0.459 121 I N 1.263 121.836 120.570 0.005 0.000 2.113 121 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 121 I C 2.187 178.308 176.117 0.005 0.000 1.070 121 I CA 1.268 62.571 61.300 0.005 0.000 1.332 121 I CB -0.461 37.545 38.000 0.009 0.000 1.044 121 I HN 0.292 nan 8.210 nan 0.000 0.402 122 L N 0.627 121.856 121.223 0.010 0.000 2.191 122 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 122 L C 2.760 179.634 176.870 0.005 0.000 1.103 122 L CA 1.028 55.873 54.840 0.010 0.000 0.769 122 L CB -0.757 41.312 42.059 0.016 0.000 0.908 122 L HN 0.259 nan 8.230 nan 0.000 0.438 123 A N -0.285 122.537 122.820 0.003 0.000 1.969 123 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 123 A C 2.344 179.928 177.584 0.000 0.000 1.169 123 A CA 1.714 53.751 52.037 0.000 0.000 0.635 123 A CB -0.304 18.695 19.000 -0.002 0.000 0.810 123 A HN 0.490 nan 8.150 nan 0.000 0.445 124 E N -1.086 119.114 120.200 -0.000 0.000 2.190 124 E HA -0.067 4.282 4.350 -0.000 0.000 0.191 124 E C -0.339 176.261 176.600 -0.000 0.000 0.978 124 E CA 0.363 56.763 56.400 -0.001 0.000 0.839 124 E CB 0.136 29.835 29.700 -0.002 0.000 0.787 124 E HN 0.441 nan 8.360 nan 0.000 0.473 125 N N -0.063 118.637 118.700 0.000 0.000 2.571 125 N HA 0.185 4.925 4.740 -0.000 0.000 0.286 125 N C -2.465 173.046 175.510 0.002 0.000 1.138 125 N CA -1.838 51.212 53.050 0.001 0.000 0.859 125 N CB 1.823 40.309 38.487 -0.001 0.000 1.414 125 N HN -0.215 nan 8.380 nan 0.000 0.529 126 P HA -0.014 nan 4.420 nan 0.000 0.217 126 P C -0.404 176.899 177.300 0.005 0.000 1.148 126 P CA 1.097 64.200 63.100 0.006 0.000 0.828 126 P CB 0.371 32.075 31.700 0.006 0.000 0.783 127 A N -0.928 121.894 122.820 0.003 0.000 3.159 127 A HA 0.413 4.733 4.320 -0.000 0.000 0.330 127 A C -2.429 175.153 177.584 -0.003 0.000 1.032 127 A CA -1.234 50.803 52.037 0.000 0.000 0.841 127 A CB -0.019 18.981 19.000 0.001 0.000 1.093 127 A HN 0.028 nan 8.150 nan 0.000 0.478 128 P HA 0.254 nan 4.420 nan 0.000 0.274 128 P C 0.369 177.662 177.300 -0.012 0.000 1.237 128 P CA 0.118 63.213 63.100 -0.008 0.000 0.793 128 P CB 1.203 32.898 31.700 -0.007 0.000 0.977 129 S N 1.403 117.096 115.700 -0.013 0.000 2.614 129 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 129 S C 1.374 175.962 174.600 -0.020 0.000 1.303 129 S CA -0.560 57.631 58.200 -0.015 0.000 1.000 129 S CB 0.806 63.998 63.200 -0.013 0.000 0.935 129 S HN 0.357 nan 8.310 nan 0.000 0.551 130 R N 0.506 120.992 120.500 -0.023 0.000 2.105 130 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 130 R C 1.368 177.650 176.300 -0.029 0.000 1.135 130 R CA 1.792 57.875 56.100 -0.028 0.000 0.967 130 R CB -0.529 29.755 30.300 -0.026 0.000 0.861 130 R HN 0.674 nan 8.270 nan 0.000 0.442 131 D N 0.572 120.957 120.400 -0.025 0.000 2.117 131 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 131 D C 1.742 178.025 176.300 -0.028 0.000 0.987 131 D CA 1.202 55.187 54.000 -0.026 0.000 0.829 131 D CB -0.074 40.713 40.800 -0.021 0.000 0.961 131 D HN 0.336 nan 8.370 nan 0.000 0.460 132 E N 0.042 120.228 120.200 -0.023 0.000 2.106 132 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 132 E C 2.259 178.844 176.600 -0.025 0.000 0.984 132 E CA 0.545 56.932 56.400 -0.022 0.000 0.806 132 E CB 0.169 29.859 29.700 -0.016 0.000 0.750 132 E HN 0.106 nan 8.360 nan 0.000 0.458 133 V N 1.181 121.079 119.914 -0.026 0.000 2.307 133 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 133 V C 2.230 178.299 176.094 -0.041 0.000 1.045 133 V CA 1.668 63.952 62.300 -0.027 0.000 1.024 133 V CB -0.455 31.352 31.823 -0.027 0.000 0.651 133 V HN 0.169 nan 8.190 nan 0.000 0.449 134 R N -0.193 120.275 120.500 -0.052 0.000 2.120 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 134 R C 2.301 178.550 176.300 -0.086 0.000 1.123 134 R CA 1.628 57.679 56.100 -0.081 0.000 0.975 134 R CB -0.222 30.032 30.300 -0.078 0.000 0.866 134 R HN 0.649 nan 8.270 nan 0.000 0.446 135 E N -0.160 120.004 120.200 -0.060 0.000 2.028 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 135 E C 1.971 178.542 176.600 -0.049 0.000 0.988 135 E CA 1.368 57.736 56.400 -0.053 0.000 0.799 135 E CB 0.055 29.732 29.700 -0.037 0.000 0.755 135 E HN 0.076 nan 8.360 nan 0.000 0.447 136 V N 1.226 121.118 119.914 -0.037 0.000 2.515 136 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 136 V C 1.975 178.051 176.094 -0.029 0.000 1.058 136 V CA 1.112 63.395 62.300 -0.028 0.000 1.064 136 V CB -0.247 31.566 31.823 -0.016 0.000 0.675 136 V HN 0.342 nan 8.190 nan 0.000 0.461 137 M N 0.600 120.176 119.600 -0.040 0.000 2.618 137 M HA 0.043 4.523 4.480 -0.000 0.000 0.240 137 M C 2.251 178.502 176.300 -0.083 0.000 1.123 137 M CA 0.940 56.217 55.300 -0.038 0.000 1.060 137 M CB -1.067 31.516 32.600 -0.028 0.000 1.535 137 M HN 0.607 nan 8.290 nan 0.000 0.507 138 S N -0.407 115.231 115.700 -0.102 0.000 2.537 138 S HA -0.030 4.440 4.470 -0.000 0.000 0.240 138 S C 1.693 176.245 174.600 -0.081 0.000 0.981 138 S CA 1.065 59.186 58.200 -0.131 0.000 0.948 138 S CB -0.776 62.360 63.200 -0.108 0.000 0.759 138 S HN 0.536 nan 8.310 nan 0.000 0.531 139 G N 0.553 109.326 108.800 -0.044 0.000 3.189 139 G HA2 0.301 4.261 3.960 -0.000 0.000 0.225 139 G HA3 0.301 4.261 3.960 -0.000 0.000 0.225 139 G C -0.199 174.703 174.900 0.004 0.000 1.159 139 G CA -0.674 44.415 45.100 -0.019 0.000 0.763 139 G HN 0.505 nan 8.290 nan 0.000 0.549 140 N N 0.311 119.021 118.700 0.017 0.000 2.443 140 N HA 0.505 5.244 4.740 -0.000 0.000 0.269 140 N C -0.709 174.886 175.510 0.141 0.000 0.985 140 N CA -0.421 52.669 53.050 0.066 0.000 0.921 140 N CB 2.234 40.767 38.487 0.078 0.000 1.195 140 N HN -0.042 nan 8.380 nan 0.000 0.492 141 L N 1.169 122.483 121.223 0.153 0.000 2.334 141 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 141 L C -0.231 176.766 176.870 0.211 0.000 1.075 141 L CA -0.829 54.151 54.840 0.233 0.000 0.804 141 L CB 1.159 43.309 42.059 0.151 0.000 1.174 141 L HN 0.517 nan 8.230 nan 0.000 0.438 142 C N 3.128 122.533 119.300 0.176 0.000 2.482 142 C HA 0.505 4.964 4.460 -0.000 0.000 0.317 142 C C 0.837 175.716 174.990 -0.184 0.000 1.197 142 C CA -0.613 58.363 59.018 -0.070 0.000 1.432 142 C CB 1.672 29.268 27.740 -0.240 0.000 2.062 142 C HN 0.982 nan 8.230 nan 0.000 0.471 143 R N 2.641 123.085 120.500 -0.094 0.000 2.362 143 R HA 0.331 4.671 4.340 -0.000 0.000 0.227 143 R C 1.036 177.271 176.300 -0.108 0.000 0.905 143 R CA 1.087 57.135 56.100 -0.086 0.000 1.067 143 R CB -0.613 29.670 30.300 -0.029 0.000 1.078 143 R HN 0.869 nan 8.270 nan 0.000 0.516 144 C N -2.038 117.183 119.300 -0.132 0.000 2.464 144 C HA 0.181 4.641 4.460 -0.000 0.000 0.348 144 C C 2.243 177.142 174.990 -0.151 0.000 1.367 144 C CA 0.673 59.624 59.018 -0.112 0.000 2.012 144 C CB 0.211 27.907 27.740 -0.074 0.000 2.434 144 C HN 0.625 nan 8.230 nan 0.000 0.536 145 T N -2.082 112.334 114.554 -0.230 0.000 3.035 145 T HA 0.308 4.658 4.350 -0.000 0.000 0.259 145 T C 1.659 176.228 174.700 -0.220 0.000 1.078 145 T CA 1.595 63.554 62.100 -0.236 0.000 1.132 145 T CB -0.199 68.513 68.868 -0.259 0.000 0.900 145 T HN 0.993 nan 8.240 nan 0.000 0.480 146 G N 0.390 108.996 108.800 -0.324 0.000 2.176 146 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 146 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 146 G C 0.621 175.487 174.900 -0.056 0.000 0.979 146 G CA 0.379 45.374 45.100 -0.175 0.000 0.641 146 G HN 0.584 nan 8.290 nan 0.000 0.530 147 Y N -1.687 118.585 120.300 -0.046 0.000 3.300 147 Y HA -0.360 4.190 4.550 -0.000 0.000 0.453 147 Y C 1.894 177.748 175.900 -0.076 0.000 1.180 147 Y CA 2.608 60.674 58.100 -0.058 0.000 2.522 147 Y CB -1.696 36.741 38.460 -0.038 0.000 0.854 147 Y HN 0.570 nan 8.280 nan 0.000 0.511 148 E N 0.693 120.943 120.200 0.084 0.000 2.086 148 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 148 E C 1.941 178.524 176.600 -0.028 0.000 1.012 148 E CA 2.699 59.115 56.400 0.026 0.000 0.812 148 E CB -0.126 29.587 29.700 0.023 0.000 0.743 148 E HN 0.734 nan 8.360 nan 0.000 0.453 149 T N -1.106 113.418 114.554 -0.050 0.000 2.962 149 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 149 T C 1.937 176.506 174.700 -0.218 0.000 1.088 149 T CA 1.005 63.056 62.100 -0.082 0.000 1.127 149 T CB -0.289 68.547 68.868 -0.053 0.000 0.883 149 T HN 0.178 nan 8.240 nan 0.000 0.493 150 I N 0.677 121.108 120.570 -0.232 0.000 2.286 150 I HA -0.075 4.094 4.170 -0.000 0.000 0.245 150 I C 2.252 178.199 176.117 -0.283 0.000 1.104 150 I CA 0.817 61.888 61.300 -0.381 0.000 1.397 150 I CB -0.297 37.602 38.000 -0.170 0.000 1.072 150 I HN 0.166 nan 8.210 nan 0.000 0.417 151 I N 0.752 121.235 120.570 -0.146 0.000 2.226 151 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 151 I C 2.127 178.139 176.117 -0.175 0.000 1.100 151 I CA 1.595 62.827 61.300 -0.114 0.000 1.374 151 I CB -1.433 36.531 38.000 -0.061 0.000 1.057 151 I HN 0.240 nan 8.210 nan 0.000 0.413 152 D N 1.349 121.619 120.400 -0.218 0.000 2.104 152 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 152 D C 2.311 178.213 176.300 -0.662 0.000 0.994 152 D CA 1.722 55.519 54.000 -0.339 0.000 0.830 152 D CB -0.175 40.485 40.800 -0.233 0.000 0.959 152 D HN 0.309 nan 8.370 nan 0.000 0.452 153 A N 0.736 123.163 122.820 -0.654 0.000 1.877 153 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 153 A C 2.393 179.835 177.584 -0.236 0.000 1.186 153 A CA 1.018 52.728 52.037 -0.545 0.000 0.620 153 A CB -0.778 17.916 19.000 -0.510 0.000 0.822 153 A HN 0.214 nan 8.150 nan 0.000 0.443 154 I N 0.260 120.729 120.570 -0.168 0.000 2.394 154 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 154 I C 2.290 178.380 176.117 -0.045 0.000 1.136 154 I CA 1.714 62.999 61.300 -0.025 0.000 1.425 154 I CB -0.311 37.691 38.000 0.003 0.000 1.079 154 I HN 0.521 nan 8.210 nan 0.000 0.425 155 T N -3.166 111.328 114.554 -0.100 0.000 3.144 155 T HA 0.055 4.405 4.350 -0.000 0.000 0.249 155 T C 0.381 175.043 174.700 -0.062 0.000 1.089 155 T CA -0.409 61.650 62.100 -0.068 0.000 0.989 155 T CB -0.624 68.204 68.868 -0.067 0.000 0.992 155 T HN 0.164 nan 8.240 nan 0.000 0.540 156 D N 3.079 123.426 120.400 -0.088 0.000 2.455 156 D HA 0.094 4.734 4.640 -0.000 0.000 0.241 156 D C -0.700 175.617 176.300 0.028 0.000 1.138 156 D CA -1.629 52.364 54.000 -0.012 0.000 0.877 156 D CB 1.192 42.023 40.800 0.050 0.000 1.187 156 D HN 0.008 nan 8.370 nan 0.000 0.451 157 P HA -0.205 nan 4.420 nan 0.000 0.218 157 P C 0.771 178.094 177.300 0.038 0.000 1.148 157 P CA 1.105 64.226 63.100 0.035 0.000 0.822 157 P CB 0.045 31.767 31.700 0.036 0.000 0.784 158 A N -0.218 122.634 122.820 0.053 0.000 2.014 158 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 158 A C 2.412 180.024 177.584 0.046 0.000 1.163 158 A CA 1.252 53.319 52.037 0.050 0.000 0.652 158 A CB -1.398 17.639 19.000 0.061 0.000 0.808 158 A HN 0.079 nan 8.150 nan 0.000 0.449 159 V N -0.311 119.634 119.914 0.051 0.000 2.379 159 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 159 V C 3.021 179.133 176.094 0.031 0.000 1.044 159 V CA 1.695 64.023 62.300 0.047 0.000 1.036 159 V CB -1.070 30.785 31.823 0.054 0.000 0.664 159 V HN 0.582 nan 8.190 nan 0.000 0.453 160 A N 0.174 123.009 122.820 0.025 0.000 1.902 160 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 160 A C 2.193 179.787 177.584 0.017 0.000 1.181 160 A CA 2.086 54.133 52.037 0.017 0.000 0.623 160 A CB -0.503 18.505 19.000 0.013 0.000 0.818 160 A HN 0.540 nan 8.150 nan 0.000 0.443 161 E N 0.413 120.624 120.200 0.019 0.000 2.077 161 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 161 E C 1.990 178.599 176.600 0.016 0.000 0.989 161 E CA 1.713 58.124 56.400 0.017 0.000 0.800 161 E CB -0.524 29.188 29.700 0.019 0.000 0.746 161 E HN 0.452 nan 8.360 nan 0.000 0.452 162 A N 0.765 123.597 122.820 0.019 0.000 1.902 162 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 162 A C 2.451 180.042 177.584 0.013 0.000 1.181 162 A CA 2.073 54.120 52.037 0.017 0.000 0.623 162 A CB -1.020 17.993 19.000 0.021 0.000 0.818 162 A HN 0.390 nan 8.150 nan 0.000 0.443 163 A N -0.164 122.665 122.820 0.014 0.000 1.902 163 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 163 A C 2.239 179.828 177.584 0.008 0.000 1.181 163 A CA 1.521 53.565 52.037 0.011 0.000 0.623 163 A CB -0.493 18.514 19.000 0.012 0.000 0.818 163 A HN 0.537 nan 8.150 nan 0.000 0.443 164 R N -0.723 119.782 120.500 0.009 0.000 2.096 164 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 164 R C 1.926 178.229 176.300 0.006 0.000 1.127 164 R CA 1.487 57.591 56.100 0.007 0.000 0.968 164 R CB -0.227 30.077 30.300 0.007 0.000 0.861 164 R HN 0.468 nan 8.270 nan 0.000 0.440 165 R N -0.238 120.266 120.500 0.007 0.000 2.313 165 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 165 R C 0.602 176.904 176.300 0.004 0.000 0.958 165 R CA 0.457 56.560 56.100 0.006 0.000 1.047 165 R CB 0.473 30.777 30.300 0.007 0.000 0.955 165 R HN 0.301 nan 8.270 nan 0.000 0.481 166 G N 2.618 111.420 108.800 0.004 0.000 2.333 166 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.296 166 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.296 166 G C -0.056 174.845 174.900 0.002 0.000 1.059 166 G CA 0.579 45.681 45.100 0.003 0.000 1.050 166 G HN 0.648 nan 8.290 nan 0.000 0.508 167 E N -1.595 118.607 120.200 0.003 0.000 3.105 167 E HA 0.505 4.855 4.350 -0.000 0.000 0.198 167 E C 0.338 176.940 176.600 0.002 0.000 0.976 167 E CA -0.714 55.688 56.400 0.003 0.000 1.219 167 E CB 1.024 30.727 29.700 0.005 0.000 1.081 167 E HN 0.271 nan 8.360 nan 0.000 0.464 168 V N 0.000 119.915 119.914 0.001 0.000 2.409 168 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 168 V CA 0.000 62.300 62.300 0.000 0.000 1.235 168 V CB 0.000 31.827 31.823 0.007 0.000 1.184 168 V HN 0.000 nan 8.190 nan 0.000 0.556