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 3gqo_1_A DATA FIRST_RESID 0 DATA SEQUENCE KAPSYHVVRG DIATATEGVI INAANSKGQP GGGVCGALYK KFPESFDLQP DATA SEQUENCE IEVGKARLVK GAAKHIIHAV GPNFNKVSEV EGDKQLAEAY ESIAKIVNDN DATA SEQUENCE NYKSVAIPLL STGIFSGNKD RLTQSLNHLL TALDTTDADV AIYCRDKKWE DATA SEQUENCE MTLKEAVARR E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.599 176.600 -0.001 0.000 0.988 0 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 0 K CB 0.000 32.502 32.500 0.003 0.000 1.064 1 A N 3.273 126.088 122.820 -0.007 0.000 2.331 1 A HA 0.777 5.095 4.320 -0.003 0.000 0.320 1 A C -2.606 174.952 177.584 -0.043 0.000 1.138 1 A CA -1.287 50.743 52.037 -0.012 0.000 0.790 1 A CB 0.944 19.943 19.000 -0.002 0.000 1.206 1 A HN 0.273 nan 8.150 nan 0.000 0.470 2 P HA 0.524 nan 4.420 nan 0.000 0.282 2 P C -0.542 176.597 177.300 -0.269 0.000 1.259 2 P CA -0.320 62.661 63.100 -0.198 0.000 0.826 2 P CB 1.583 33.118 31.700 -0.275 0.000 1.064 3 S N 0.345 115.835 115.700 -0.351 0.000 2.532 3 S HA 0.634 5.102 4.470 -0.003 0.000 0.301 3 S C -1.075 173.260 174.600 -0.442 0.000 1.083 3 S CA -0.276 57.776 58.200 -0.246 0.000 1.025 3 S CB 0.664 63.825 63.200 -0.064 0.000 1.056 3 S HN 0.321 nan 8.310 nan 0.000 0.494 4 Y N 2.037 122.380 120.300 0.072 0.000 2.425 4 Y HA 0.520 5.069 4.550 -0.002 0.000 0.344 4 Y C 0.378 176.343 175.900 0.108 0.000 0.969 4 Y CA -0.924 57.205 58.100 0.049 0.000 1.052 4 Y CB 1.470 39.929 38.460 -0.002 0.000 1.215 4 Y HN 0.735 nan 8.280 nan 0.000 0.451 5 H N 0.123 119.273 119.070 0.134 0.000 2.895 5 H HA 0.773 5.327 4.556 -0.003 0.000 0.373 5 H C -1.849 173.496 175.328 0.028 0.000 1.174 5 H CA -1.172 54.912 56.048 0.061 0.000 1.144 5 H CB 1.133 30.906 29.762 0.019 0.000 1.793 5 H HN 0.465 nan 8.280 nan 0.000 0.551 6 V N 1.869 121.798 119.914 0.025 0.000 2.612 6 V HA 0.395 4.513 4.120 -0.003 0.000 0.301 6 V C -0.128 175.900 176.094 -0.111 0.000 1.046 6 V CA -0.748 61.510 62.300 -0.070 0.000 0.946 6 V CB 1.637 33.451 31.823 -0.016 0.000 1.003 6 V HN 0.619 nan 8.190 nan 0.000 0.459 7 V N 4.591 124.335 119.914 -0.283 0.000 2.567 7 V HA 0.431 4.549 4.120 -0.003 0.000 0.298 7 V C -0.105 175.777 176.094 -0.353 0.000 1.047 7 V CA -0.775 61.292 62.300 -0.388 0.000 0.880 7 V CB 1.780 33.136 31.823 -0.778 0.000 1.009 7 V HN 0.864 nan 8.190 nan 0.000 0.429 8 R N 3.262 123.679 120.500 -0.139 0.000 2.210 8 R HA 0.653 4.991 4.340 -0.003 0.000 0.338 8 R C 0.206 176.512 176.300 0.010 0.000 1.062 8 R CA 0.631 56.712 56.100 -0.033 0.000 0.902 8 R CB 0.646 30.951 30.300 0.009 0.000 1.050 8 R HN 1.039 nan 8.270 nan 0.000 0.461 9 G N 2.331 111.195 108.800 0.106 0.000 2.320 9 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.296 9 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.296 9 G C -1.888 173.191 174.900 0.298 0.000 1.306 9 G CA -0.811 44.405 45.100 0.193 0.000 0.836 9 G HN 0.512 nan 8.290 nan 0.000 0.517 10 D N 0.030 120.557 120.400 0.212 0.000 2.325 10 D HA 0.211 4.849 4.640 -0.003 0.000 0.251 10 D C 1.419 177.755 176.300 0.059 0.000 1.196 10 D CA -0.511 53.563 54.000 0.123 0.000 0.866 10 D CB 1.185 42.025 40.800 0.067 0.000 1.101 10 D HN 0.363 nan 8.370 nan 0.000 0.476 11 I N 3.436 123.935 120.570 -0.119 0.000 2.756 11 I HA -0.165 4.003 4.170 -0.003 0.000 0.262 11 I C 1.703 177.663 176.117 -0.261 0.000 1.225 11 I CA 0.641 61.579 61.300 -0.604 0.000 1.472 11 I CB 0.206 37.877 38.000 -0.547 0.000 1.094 11 I HN 0.494 nan 8.210 nan 0.000 0.454 12 A N -0.131 122.663 122.820 -0.042 0.000 2.209 12 A HA -0.122 4.196 4.320 -0.003 0.000 0.212 12 A C 1.897 179.563 177.584 0.137 0.000 1.158 12 A CA 1.541 53.644 52.037 0.110 0.000 0.742 12 A CB -0.857 18.171 19.000 0.046 0.000 0.790 12 A HN 0.556 nan 8.150 nan 0.000 0.472 13 T N -3.260 111.331 114.554 0.062 0.000 3.134 13 T HA 0.598 4.946 4.350 -0.003 0.000 0.260 13 T C 0.552 175.320 174.700 0.114 0.000 1.027 13 T CA 0.299 62.460 62.100 0.101 0.000 0.913 13 T CB -0.232 68.692 68.868 0.094 0.000 1.046 13 T HN 0.520 nan 8.240 nan 0.000 0.553 14 A N 1.855 124.694 122.820 0.032 0.000 2.462 14 A HA 0.470 4.788 4.320 -0.003 0.000 0.243 14 A C 1.717 179.346 177.584 0.074 0.000 1.076 14 A CA 0.157 52.237 52.037 0.071 0.000 0.773 14 A CB 0.200 19.111 19.000 -0.147 0.000 1.010 14 A HN 0.554 nan 8.150 nan 0.000 0.493 15 T N -0.093 114.524 114.554 0.106 0.000 3.067 15 T HA 0.054 4.402 4.350 -0.003 0.000 0.261 15 T C 0.407 175.110 174.700 0.006 0.000 1.110 15 T CA 0.709 62.843 62.100 0.055 0.000 1.113 15 T CB -0.359 68.546 68.868 0.062 0.000 0.917 15 T HN 0.660 nan 8.240 nan 0.000 0.499 16 E N 1.501 121.708 120.200 0.012 0.000 2.502 16 E HA 0.390 4.738 4.350 -0.003 0.000 0.261 16 E C 1.481 177.995 176.600 -0.143 0.000 0.974 16 E CA 0.523 56.896 56.400 -0.045 0.000 0.936 16 E CB 0.177 29.864 29.700 -0.021 0.000 0.926 16 E HN 0.353 nan 8.360 nan 0.000 0.459 17 G N 2.176 110.861 108.800 -0.191 0.000 2.443 17 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.219 17 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.219 17 G C 0.129 174.789 174.900 -0.400 0.000 1.131 17 G CA 0.264 45.185 45.100 -0.298 0.000 0.775 17 G HN 0.318 nan 8.290 nan 0.000 0.547 18 V N 1.235 120.921 119.914 -0.380 0.000 2.444 18 V HA 0.503 4.621 4.120 -0.003 0.000 0.294 18 V C -0.529 175.406 176.094 -0.265 0.000 1.022 18 V CA -0.684 61.368 62.300 -0.414 0.000 0.850 18 V CB 1.773 33.197 31.823 -0.665 0.000 0.992 18 V HN 0.105 nan 8.190 nan 0.000 0.426 19 I N 5.218 125.633 120.570 -0.258 0.000 2.474 19 I HA 0.479 4.647 4.170 -0.003 0.000 0.294 19 I C -0.783 175.220 176.117 -0.191 0.000 1.005 19 I CA -0.794 60.381 61.300 -0.208 0.000 1.113 19 I CB 2.235 40.097 38.000 -0.231 0.000 1.289 19 I HN 0.390 nan 8.210 nan 0.000 0.436 20 I N 5.635 126.132 120.570 -0.122 0.000 2.395 20 I HA 0.147 4.315 4.170 -0.003 0.000 0.289 20 I C 0.440 176.484 176.117 -0.122 0.000 1.023 20 I CA 0.161 61.397 61.300 -0.107 0.000 1.350 20 I CB 0.525 38.516 38.000 -0.014 0.000 1.409 20 I HN 0.538 nan 8.210 nan 0.000 0.507 21 N N 4.370 122.961 118.700 -0.181 0.000 2.438 21 N HA 0.527 5.265 4.740 -0.003 0.000 0.282 21 N C -0.702 174.784 175.510 -0.039 0.000 1.037 21 N CA -0.657 52.329 53.050 -0.107 0.000 0.942 21 N CB 1.064 39.447 38.487 -0.174 0.000 1.136 21 N HN 0.710 nan 8.380 nan 0.000 0.481 22 A N 2.839 125.650 122.820 -0.015 0.000 2.437 22 A HA 0.518 4.836 4.320 -0.003 0.000 0.303 22 A C 0.147 177.703 177.584 -0.045 0.000 1.324 22 A CA -0.433 51.582 52.037 -0.037 0.000 0.983 22 A CB -0.242 18.730 19.000 -0.046 0.000 1.142 22 A HN 0.731 nan 8.150 nan 0.000 0.541 23 A N 3.370 126.186 122.820 -0.005 0.000 2.248 23 A HA 0.699 5.017 4.320 -0.003 0.000 0.316 23 A C 0.337 177.929 177.584 0.014 0.000 1.101 23 A CA -0.784 51.267 52.037 0.025 0.000 0.875 23 A CB 0.479 19.525 19.000 0.076 0.000 1.207 23 A HN 0.926 nan 8.150 nan 0.000 0.504 24 N N -0.569 118.158 118.700 0.045 0.000 2.477 24 N HA 0.177 4.915 4.740 -0.003 0.000 0.284 24 N C 0.360 175.936 175.510 0.110 0.000 1.182 24 N CA -0.282 52.866 53.050 0.163 0.000 0.949 24 N CB 1.661 40.244 38.487 0.160 0.000 1.204 24 N HN 0.353 nan 8.380 nan 0.000 0.526 25 S N -0.085 115.684 115.700 0.115 0.000 2.423 25 S HA -0.115 4.353 4.470 -0.003 0.000 0.238 25 S C 1.330 175.943 174.600 0.021 0.000 1.028 25 S CA 1.184 59.411 58.200 0.045 0.000 1.000 25 S CB -0.143 63.071 63.200 0.022 0.000 0.797 25 S HN 0.476 nan 8.310 nan 0.000 0.487 26 K N -0.137 120.278 120.400 0.025 0.000 2.361 26 K HA 0.210 4.528 4.320 -0.003 0.000 0.196 26 K C 1.437 178.029 176.600 -0.014 0.000 1.039 26 K CA 0.732 57.021 56.287 0.003 0.000 1.001 26 K CB -0.569 31.933 32.500 0.004 0.000 0.795 26 K HN 0.398 nan 8.250 nan 0.000 0.495 27 G N 1.819 110.611 108.800 -0.014 0.000 2.160 27 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.251 27 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.251 27 G C -0.121 174.758 174.900 -0.035 0.000 1.008 27 G CA 0.391 45.465 45.100 -0.044 0.000 0.724 27 G HN 0.345 nan 8.290 nan 0.000 0.514 28 Q N 0.208 119.981 119.800 -0.044 0.000 2.266 28 Q HA 0.603 4.941 4.340 -0.003 0.000 0.261 28 Q C -2.129 173.781 176.000 -0.150 0.000 0.985 28 Q CA -1.895 53.839 55.803 -0.115 0.000 0.873 28 Q CB 2.288 30.963 28.738 -0.104 0.000 1.306 28 Q HN 0.213 nan 8.270 nan 0.000 0.447 29 P HA 0.302 nan 4.420 nan 0.000 0.271 29 P C -0.688 176.509 177.300 -0.172 0.000 1.218 29 P CA 0.023 62.936 63.100 -0.312 0.000 0.780 29 P CB 0.660 31.956 31.700 -0.672 0.000 0.901 30 G N 0.879 109.618 108.800 -0.101 0.000 2.951 30 G HA2 0.332 4.290 3.960 -0.003 0.000 0.508 30 G HA3 0.332 4.290 3.960 -0.003 0.000 0.508 30 G C -0.161 174.709 174.900 -0.050 0.000 1.203 30 G CA -0.452 44.605 45.100 -0.071 0.000 1.209 30 G HN 0.712 nan 8.290 nan 0.000 0.552 31 G N 0.172 108.943 108.800 -0.049 0.000 2.543 31 G HA2 1.020 4.978 3.960 -0.003 0.000 0.267 31 G HA3 1.020 4.978 3.960 -0.003 0.000 0.267 31 G C 1.268 176.146 174.900 -0.037 0.000 1.406 31 G CA 0.872 45.951 45.100 -0.036 0.000 1.048 31 G HN 2.345 nan 8.290 nan 0.000 0.548 32 G N -1.702 107.078 108.800 -0.033 0.000 2.578 32 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.275 32 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.275 32 G C 1.395 176.294 174.900 -0.001 0.000 1.271 32 G CA 1.696 46.778 45.100 -0.030 0.000 0.941 32 G HN 1.968 nan 8.290 nan 0.000 0.564 33 V N -0.478 119.440 119.914 0.007 0.000 2.515 33 V HA -0.123 3.995 4.120 -0.003 0.000 0.250 33 V C 2.831 178.982 176.094 0.094 0.000 1.058 33 V CA 3.166 65.489 62.300 0.039 0.000 1.064 33 V CB -1.078 30.763 31.823 0.031 0.000 0.675 33 V HN 1.619 nan 8.190 nan 0.000 0.461 34 C N 1.755 121.113 119.300 0.097 0.000 2.413 34 C HA -0.033 4.425 4.460 -0.003 0.000 0.276 34 C C 2.956 178.067 174.990 0.201 0.000 1.236 34 C CA 1.417 60.562 59.018 0.212 0.000 1.735 34 C CB -1.903 25.915 27.740 0.129 0.000 2.031 34 C HN 0.719 nan 8.230 nan 0.000 0.474 35 G N -0.621 108.226 108.800 0.077 0.000 2.443 35 G HA2 0.066 4.024 3.960 -0.003 0.000 0.219 35 G HA3 0.066 4.024 3.960 -0.003 0.000 0.219 35 G C 1.869 176.806 174.900 0.061 0.000 1.131 35 G CA 0.963 46.090 45.100 0.045 0.000 0.775 35 G HN 0.766 nan 8.290 nan 0.000 0.547 36 A N 0.116 122.977 122.820 0.068 0.000 2.016 36 A HA 0.315 4.633 4.320 -0.003 0.000 0.217 36 A C 2.289 179.921 177.584 0.080 0.000 1.162 36 A CA 0.611 52.676 52.037 0.046 0.000 0.662 36 A CB -0.165 18.857 19.000 0.035 0.000 0.812 36 A HN 0.343 nan 8.150 nan 0.000 0.450 37 L N -2.499 118.854 121.223 0.217 0.000 2.270 37 L HA -0.022 4.316 4.340 -0.003 0.000 0.210 37 L C 2.382 179.507 176.870 0.426 0.000 1.104 37 L CA 0.824 55.902 54.840 0.397 0.000 0.804 37 L CB -0.291 42.083 42.059 0.524 0.000 0.937 37 L HN 0.540 nan 8.230 nan 0.000 0.450 38 Y N 0.760 121.058 120.300 -0.003 0.000 2.395 38 Y HA -0.146 4.402 4.550 -0.003 0.000 0.293 38 Y C 2.517 178.273 175.900 -0.239 0.000 1.123 38 Y CA 1.157 58.982 58.100 -0.458 0.000 1.227 38 Y CB 0.045 38.002 38.460 -0.838 0.000 1.012 38 Y HN -0.022 nan 8.280 nan 0.000 0.552 39 K N 0.030 120.345 120.400 -0.141 0.000 2.148 39 K HA -0.201 4.117 4.320 -0.003 0.000 0.204 39 K C 1.926 178.351 176.600 -0.293 0.000 1.050 39 K CA 1.614 57.780 56.287 -0.203 0.000 0.942 39 K CB 0.051 32.481 32.500 -0.118 0.000 0.724 39 K HN 0.188 nan 8.250 nan 0.000 0.446 40 K N -1.122 119.051 120.400 -0.378 0.000 2.313 40 K HA 0.083 4.401 4.320 -0.003 0.000 0.197 40 K C -0.293 175.843 176.600 -0.772 0.000 1.061 40 K CA 0.263 56.128 56.287 -0.703 0.000 0.980 40 K CB 0.565 32.416 32.500 -1.081 0.000 0.888 40 K HN -0.056 nan 8.250 nan 0.000 0.502 41 F N 0.939 120.896 119.950 0.012 0.000 2.577 41 F HA 0.337 4.862 4.527 -0.004 0.000 0.342 41 F C -2.109 173.779 175.800 0.145 0.000 1.479 41 F CA -2.329 55.721 58.000 0.083 0.000 1.110 41 F CB 1.401 40.486 39.000 0.142 0.000 1.306 41 F HN -0.073 nan 8.300 nan 0.000 0.554 42 P HA -0.170 nan 4.420 nan 0.000 0.219 42 P C 0.762 178.197 177.300 0.225 0.000 1.146 42 P CA 1.444 64.465 63.100 -0.131 0.000 0.808 42 P CB 0.344 31.785 31.700 -0.432 0.000 0.779 43 E N 0.374 120.701 120.200 0.212 0.000 2.153 43 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 43 E C 1.648 178.401 176.600 0.255 0.000 0.988 43 E CA 1.206 57.725 56.400 0.198 0.000 0.811 43 E CB -1.079 28.712 29.700 0.153 0.000 0.746 43 E HN 0.218 nan 8.360 nan 0.000 0.466 44 S N -0.151 115.757 115.700 0.347 0.000 2.710 44 S HA 0.199 4.667 4.470 -0.003 0.000 0.224 44 S C -0.383 174.410 174.600 0.322 0.000 0.948 44 S CA -0.171 58.182 58.200 0.255 0.000 0.949 44 S CB -0.227 63.051 63.200 0.130 0.000 0.778 44 S HN 0.062 nan 8.310 nan 0.000 0.498 45 F N 2.089 122.204 119.950 0.276 0.000 2.469 45 F HA 0.328 4.853 4.527 -0.004 0.000 0.332 45 F C 0.872 176.712 175.800 0.066 0.000 1.103 45 F CA -1.034 57.072 58.000 0.177 0.000 0.979 45 F CB 1.563 40.727 39.000 0.273 0.000 1.137 45 F HN 0.045 nan 8.300 nan 0.000 0.463 46 D N 1.498 121.941 120.400 0.072 0.000 2.423 46 D HA 0.056 4.694 4.640 -0.003 0.000 0.208 46 D C 0.800 177.124 176.300 0.039 0.000 1.068 46 D CA 0.277 54.309 54.000 0.054 0.000 0.860 46 D CB 0.013 40.816 40.800 0.006 0.000 0.992 46 D HN 0.537 nan 8.370 nan 0.000 0.504 47 L N -0.599 120.636 121.223 0.021 0.000 4.040 47 L HA -0.212 4.126 4.340 -0.003 0.000 0.410 47 L C -0.591 176.265 176.870 -0.023 0.000 1.187 47 L CA 0.406 55.247 54.840 0.001 0.000 0.956 47 L CB -1.642 40.427 42.059 0.017 0.000 2.022 47 L HN 0.232 nan 8.230 nan 0.000 0.897 48 Q N -0.109 119.666 119.800 -0.041 0.000 2.235 48 Q HA 0.515 4.853 4.340 -0.003 0.000 0.256 48 Q C -2.031 173.945 176.000 -0.041 0.000 0.951 48 Q CA -1.979 53.804 55.803 -0.033 0.000 0.890 48 Q CB 0.948 29.670 28.738 -0.027 0.000 1.279 48 Q HN -0.074 nan 8.270 nan 0.000 0.444 49 P HA 0.051 nan 4.420 nan 0.000 0.267 49 P C -0.589 176.697 177.300 -0.022 0.000 1.201 49 P CA 0.584 63.672 63.100 -0.021 0.000 0.775 49 P CB 0.406 32.098 31.700 -0.015 0.000 0.854 50 I N 0.956 121.517 120.570 -0.015 0.000 2.533 50 I HA 0.227 4.395 4.170 -0.003 0.000 0.290 50 I C 0.280 176.394 176.117 -0.006 0.000 1.056 50 I CA -0.867 60.427 61.300 -0.010 0.000 1.057 50 I CB 2.013 40.010 38.000 -0.005 0.000 1.240 50 I HN 0.234 nan 8.210 nan 0.000 0.423 51 E N 3.739 123.933 120.200 -0.010 0.000 2.413 51 E HA 0.154 4.502 4.350 -0.003 0.000 0.263 51 E C -0.598 175.992 176.600 -0.018 0.000 1.015 51 E CA -0.370 56.020 56.400 -0.016 0.000 0.916 51 E CB 0.800 30.489 29.700 -0.018 0.000 0.947 51 E HN 0.250 nan 8.360 nan 0.000 0.440 52 V N 3.101 122.997 119.914 -0.030 0.000 2.644 52 V HA 0.070 4.188 4.120 -0.003 0.000 0.305 52 V C 1.532 177.597 176.094 -0.049 0.000 1.053 52 V CA 1.787 64.060 62.300 -0.045 0.000 1.186 52 V CB 0.210 31.981 31.823 -0.086 0.000 0.895 52 V HN 1.066 nan 8.190 nan 0.000 0.490 53 G N 3.524 112.294 108.800 -0.050 0.000 2.176 53 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.253 53 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.253 53 G C 0.270 175.150 174.900 -0.033 0.000 0.979 53 G CA 0.204 45.271 45.100 -0.054 0.000 0.641 53 G HN 0.556 nan 8.290 nan 0.000 0.530 54 K N 0.074 120.460 120.400 -0.023 0.000 2.288 54 K HA 0.944 5.262 4.320 -0.003 0.000 0.234 54 K C 0.187 176.784 176.600 -0.005 0.000 1.037 54 K CA 0.092 56.373 56.287 -0.010 0.000 0.914 54 K CB 1.783 34.278 32.500 -0.007 0.000 1.197 54 K HN 1.006 nan 8.250 nan 0.000 0.471 55 A N 0.450 123.273 122.820 0.006 0.000 2.587 55 A HA 0.739 5.057 4.320 -0.003 0.000 0.293 55 A C -1.402 176.197 177.584 0.026 0.000 1.087 55 A CA -0.654 51.393 52.037 0.016 0.000 0.692 55 A CB 1.863 20.872 19.000 0.014 0.000 1.291 55 A HN 0.629 nan 8.150 nan 0.000 0.407 56 R N 0.848 121.375 120.500 0.045 0.000 2.548 56 R HA 0.524 4.862 4.340 -0.003 0.000 0.280 56 R C -1.966 174.375 176.300 0.069 0.000 1.061 56 R CA -0.711 55.417 56.100 0.047 0.000 0.915 56 R CB 1.338 31.658 30.300 0.033 0.000 1.210 56 R HN 0.757 nan 8.270 nan 0.000 0.442 57 L N 5.266 126.517 121.223 0.046 0.000 2.418 57 L HA 0.318 4.656 4.340 -0.003 0.000 0.274 57 L C -1.230 175.654 176.870 0.024 0.000 1.135 57 L CA 0.297 55.160 54.840 0.038 0.000 0.870 57 L CB 1.261 43.352 42.059 0.054 0.000 1.154 57 L HN 0.401 nan 8.230 nan 0.000 0.462 58 V N 5.354 125.282 119.914 0.023 0.000 2.448 58 V HA 0.458 4.576 4.120 -0.003 0.000 0.295 58 V C -0.096 175.952 176.094 -0.077 0.000 1.025 58 V CA -0.911 61.396 62.300 0.012 0.000 0.859 58 V CB 1.604 33.496 31.823 0.116 0.000 0.988 58 V HN 0.621 nan 8.190 nan 0.000 0.431 59 K N 2.777 123.086 120.400 -0.153 0.000 2.183 59 K HA 0.723 5.041 4.320 -0.003 0.000 0.274 59 K C 0.310 176.870 176.600 -0.067 0.000 1.009 59 K CA 0.073 56.178 56.287 -0.304 0.000 0.888 59 K CB 1.753 33.956 32.500 -0.496 0.000 1.078 59 K HN 0.931 nan 8.250 nan 0.000 0.459 60 G N 0.237 109.063 108.800 0.043 0.000 2.714 60 G HA2 0.513 4.471 3.960 -0.003 0.000 0.292 60 G HA3 0.513 4.471 3.960 -0.003 0.000 0.292 60 G C 0.374 175.344 174.900 0.118 0.000 1.308 60 G CA -0.535 44.617 45.100 0.087 0.000 0.964 60 G HN 0.572 nan 8.290 nan 0.000 0.484 61 A N -0.376 122.501 122.820 0.095 0.000 1.940 61 A HA 0.181 4.499 4.320 -0.003 0.000 0.219 61 A C 2.497 180.115 177.584 0.058 0.000 1.176 61 A CA 2.904 54.990 52.037 0.081 0.000 0.631 61 A CB -0.589 18.453 19.000 0.069 0.000 0.814 61 A HN 1.353 nan 8.150 nan 0.000 0.446 62 A N -2.141 120.711 122.820 0.052 0.000 1.924 62 A HA 0.409 4.727 4.320 -0.003 0.000 0.211 62 A C 0.891 178.377 177.584 -0.164 0.000 1.198 62 A CA 1.067 53.103 52.037 -0.003 0.000 0.657 62 A CB 0.168 19.244 19.000 0.127 0.000 0.852 62 A HN 0.299 nan 8.150 nan 0.000 0.454 63 K N -0.074 120.192 120.400 -0.224 0.000 2.501 63 K HA 0.448 4.766 4.320 -0.003 0.000 0.252 63 K C -1.541 175.009 176.600 -0.083 0.000 0.934 63 K CA -0.280 55.792 56.287 -0.359 0.000 0.797 63 K CB 1.368 33.347 32.500 -0.868 0.000 1.270 63 K HN 0.502 nan 8.250 nan 0.000 0.431 64 H N 3.291 122.187 119.070 -0.289 0.000 2.705 64 H HA 0.340 4.894 4.556 -0.003 0.000 0.291 64 H C -0.232 174.916 175.328 -0.300 0.000 1.085 64 H CA -0.636 55.273 56.048 -0.233 0.000 1.357 64 H CB 0.735 30.366 29.762 -0.219 0.000 1.419 64 H HN 0.249 nan 8.280 nan 0.000 0.462 65 I N 5.176 125.626 120.570 -0.200 0.000 2.331 65 I HA 0.142 4.310 4.170 -0.003 0.000 0.292 65 I C 0.153 176.032 176.117 -0.397 0.000 0.998 65 I CA -0.474 60.587 61.300 -0.398 0.000 1.267 65 I CB 1.345 38.947 38.000 -0.662 0.000 1.386 65 I HN 0.450 nan 8.210 nan 0.000 0.476 66 I N 5.988 126.378 120.570 -0.302 0.000 2.287 66 I HA 0.164 4.332 4.170 -0.003 0.000 0.290 66 I C 0.054 176.021 176.117 -0.250 0.000 1.069 66 I CA -0.441 60.753 61.300 -0.176 0.000 1.237 66 I CB -0.101 37.875 38.000 -0.040 0.000 1.418 66 I HN 0.449 nan 8.210 nan 0.000 0.481 67 H N 5.997 124.994 119.070 -0.121 0.000 2.800 67 H HA 0.504 5.058 4.556 -0.003 0.000 0.291 67 H C -0.094 175.186 175.328 -0.080 0.000 1.076 67 H CA -0.305 55.661 56.048 -0.136 0.000 1.452 67 H CB 1.225 30.878 29.762 -0.181 0.000 1.461 67 H HN 0.670 nan 8.280 nan 0.000 0.488 68 A N 3.755 126.584 122.820 0.014 0.000 2.355 68 A HA 0.448 4.766 4.320 -0.003 0.000 0.317 68 A C -0.355 177.222 177.584 -0.012 0.000 1.094 68 A CA -0.712 51.315 52.037 -0.017 0.000 0.764 68 A CB 1.257 20.215 19.000 -0.070 0.000 1.230 68 A HN 0.465 nan 8.150 nan 0.000 0.448 69 V N 3.089 123.002 119.914 -0.002 0.000 2.288 69 V HA 0.469 4.587 4.120 -0.003 0.000 0.266 69 V C 1.129 177.235 176.094 0.020 0.000 1.048 69 V CA -0.093 62.234 62.300 0.045 0.000 0.842 69 V CB 0.547 32.404 31.823 0.057 0.000 1.064 69 V HN 1.099 nan 8.190 nan 0.000 0.472 70 G N 6.395 115.226 108.800 0.052 0.000 2.594 70 G HA2 0.382 4.340 3.960 -0.003 0.000 0.243 70 G HA3 0.382 4.340 3.960 -0.003 0.000 0.243 70 G C -2.305 172.616 174.900 0.035 0.000 1.229 70 G CA -0.866 44.259 45.100 0.041 0.000 0.843 70 G HN 0.517 nan 8.290 nan 0.000 0.578 71 P HA 0.000 nan 4.420 nan 0.000 0.269 71 P C -0.580 176.357 177.300 -0.604 0.000 1.215 71 P CA -0.405 62.418 63.100 -0.462 0.000 0.780 71 P CB 0.770 32.007 31.700 -0.772 0.000 0.898 72 N N 1.449 119.602 118.700 -0.913 0.000 2.485 72 N HA 0.156 4.894 4.740 -0.003 0.000 0.243 72 N C 0.161 175.373 175.510 -0.497 0.000 0.987 72 N CA -0.480 51.954 53.050 -1.027 0.000 0.940 72 N CB -0.544 37.123 38.487 -1.367 0.000 1.122 72 N HN 0.176 nan 8.380 nan 0.000 0.509 73 F N 1.941 121.816 119.950 -0.125 0.000 2.771 73 F HA 0.065 4.591 4.527 -0.000 0.000 0.299 73 F C 1.528 177.305 175.800 -0.038 0.000 1.177 73 F CA 0.316 58.288 58.000 -0.046 0.000 1.450 73 F CB -0.038 38.975 39.000 0.022 0.000 1.114 73 F HN 0.527 nan 8.300 nan 0.000 0.587 74 N N -0.469 118.265 118.700 0.057 0.000 2.416 74 N HA -0.076 4.662 4.740 -0.003 0.000 0.177 74 N C 1.646 177.145 175.510 -0.019 0.000 1.036 74 N CA 0.561 53.632 53.050 0.035 0.000 0.901 74 N CB 0.163 38.671 38.487 0.034 0.000 0.976 74 N HN 0.001 nan 8.380 nan 0.000 0.444 75 K N -0.076 120.270 120.400 -0.091 0.000 2.399 75 K HA 0.184 4.502 4.320 -0.003 0.000 0.196 75 K C 0.255 176.794 176.600 -0.103 0.000 1.117 75 K CA 0.309 56.532 56.287 -0.106 0.000 0.965 75 K CB 0.570 32.971 32.500 -0.164 0.000 0.983 75 K HN 0.060 nan 8.250 nan 0.000 0.531 76 V N 0.141 119.974 119.914 -0.136 0.000 2.881 76 V HA 0.529 4.647 4.120 -0.003 0.000 0.316 76 V C 0.488 176.571 176.094 -0.018 0.000 1.070 76 V CA -1.196 61.033 62.300 -0.119 0.000 0.976 76 V CB 1.651 33.340 31.823 -0.224 0.000 1.038 76 V HN 0.218 nan 8.190 nan 0.000 0.446 77 S N 1.281 116.986 115.700 0.008 0.000 2.596 77 S HA 0.193 4.661 4.470 -0.003 0.000 0.260 77 S C 0.830 175.524 174.600 0.158 0.000 1.336 77 S CA 0.102 58.344 58.200 0.070 0.000 0.993 77 S CB 0.570 63.795 63.200 0.041 0.000 0.923 77 S HN 0.838 nan 8.310 nan 0.000 0.567 78 E N 0.398 120.706 120.200 0.181 0.000 2.077 78 E HA -0.071 4.277 4.350 -0.003 0.000 0.193 78 E C 2.125 178.859 176.600 0.224 0.000 0.989 78 E CA 0.913 57.460 56.400 0.245 0.000 0.800 78 E CB -0.655 29.117 29.700 0.121 0.000 0.746 78 E HN 0.511 nan 8.360 nan 0.000 0.452 79 V N 1.093 121.083 119.914 0.127 0.000 2.283 79 V HA -0.217 3.901 4.120 -0.003 0.000 0.243 79 V C 2.439 178.577 176.094 0.073 0.000 1.039 79 V CA 1.977 64.334 62.300 0.094 0.000 1.016 79 V CB -0.364 31.494 31.823 0.058 0.000 0.650 79 V HN 0.204 nan 8.190 nan 0.000 0.449 80 E N 0.798 121.022 120.200 0.039 0.000 2.204 80 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 80 E C 2.070 178.639 176.600 -0.051 0.000 0.989 80 E CA 1.457 57.851 56.400 -0.010 0.000 0.824 80 E CB -0.540 29.140 29.700 -0.033 0.000 0.756 80 E HN 0.484 nan 8.360 nan 0.000 0.477 81 G N -0.042 108.741 108.800 -0.028 0.000 2.403 81 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.216 81 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.216 81 G C 1.445 176.375 174.900 0.049 0.000 1.154 81 G CA 0.713 45.705 45.100 -0.180 0.000 0.784 81 G HN 0.369 nan 8.290 nan 0.000 0.538 82 D N -0.163 120.355 120.400 0.197 0.000 2.219 82 D HA 0.009 4.647 4.640 -0.003 0.000 0.205 82 D C 2.395 178.679 176.300 -0.027 0.000 0.970 82 D CA 0.774 54.882 54.000 0.180 0.000 0.851 82 D CB 0.046 41.005 40.800 0.263 0.000 0.943 82 D HN 0.250 nan 8.370 nan 0.000 0.488 83 K N -0.378 120.013 120.400 -0.014 0.000 2.007 83 K HA -0.050 4.268 4.320 -0.003 0.000 0.206 83 K C 2.238 178.784 176.600 -0.091 0.000 1.047 83 K CA 0.945 57.207 56.287 -0.043 0.000 0.937 83 K CB 0.026 32.514 32.500 -0.020 0.000 0.718 83 K HN 0.156 nan 8.250 nan 0.000 0.438 84 Q N 0.286 120.025 119.800 -0.102 0.000 2.226 84 Q HA -0.148 4.189 4.340 -0.003 0.000 0.204 84 Q C 1.986 177.910 176.000 -0.127 0.000 0.975 84 Q CA 0.867 56.599 55.803 -0.118 0.000 0.866 84 Q CB 0.015 28.657 28.738 -0.159 0.000 0.915 84 Q HN 0.161 nan 8.270 nan 0.000 0.440 85 L N 0.316 121.450 121.223 -0.148 0.000 2.044 85 L HA -0.029 4.309 4.340 -0.003 0.000 0.205 85 L C 2.132 178.914 176.870 -0.146 0.000 1.075 85 L CA 1.830 56.599 54.840 -0.117 0.000 0.747 85 L CB -0.815 41.255 42.059 0.017 0.000 0.903 85 L HN 0.092 nan 8.230 nan 0.000 0.435 86 A N -0.642 121.911 122.820 -0.445 0.000 1.873 86 A HA -0.306 4.012 4.320 -0.003 0.000 0.218 86 A C 2.232 179.825 177.584 0.014 0.000 1.193 86 A CA 2.085 54.011 52.037 -0.184 0.000 0.629 86 A CB -0.914 18.004 19.000 -0.136 0.000 0.826 86 A HN 0.570 nan 8.150 nan 0.000 0.447 87 E N -0.689 119.491 120.200 -0.034 0.000 2.086 87 E HA -0.245 4.103 4.350 -0.003 0.000 0.200 87 E C 2.297 178.896 176.600 -0.000 0.000 1.012 87 E CA 1.387 57.781 56.400 -0.010 0.000 0.812 87 E CB -0.292 29.387 29.700 -0.036 0.000 0.743 87 E HN 0.625 nan 8.360 nan 0.000 0.453 88 A N -0.008 122.785 122.820 -0.043 0.000 1.877 88 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 88 A C 1.914 179.460 177.584 -0.064 0.000 1.186 88 A CA 1.443 53.425 52.037 -0.092 0.000 0.620 88 A CB -0.821 18.064 19.000 -0.191 0.000 0.822 88 A HN 0.317 nan 8.150 nan 0.000 0.443 89 Y N -0.387 119.934 120.300 0.035 0.000 2.200 89 Y HA -0.126 4.422 4.550 -0.004 0.000 0.290 89 Y C 2.460 178.395 175.900 0.059 0.000 1.137 89 Y CA 1.640 59.777 58.100 0.063 0.000 1.163 89 Y CB -0.476 38.040 38.460 0.093 0.000 0.988 89 Y HN 0.467 nan 8.280 nan 0.000 0.518 90 E N -0.242 120.081 120.200 0.204 0.000 2.110 90 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 90 E C 2.235 178.890 176.600 0.092 0.000 0.988 90 E CA 1.621 58.098 56.400 0.129 0.000 0.804 90 E CB -0.194 29.561 29.700 0.092 0.000 0.745 90 E HN 0.240 nan 8.360 nan 0.000 0.458 91 S N -0.340 115.402 115.700 0.070 0.000 2.383 91 S HA -0.081 4.387 4.470 -0.003 0.000 0.227 91 S C 1.866 176.501 174.600 0.059 0.000 1.026 91 S CA 1.032 59.259 58.200 0.046 0.000 0.981 91 S CB -0.233 62.980 63.200 0.021 0.000 0.818 91 S HN 0.287 nan 8.310 nan 0.000 0.472 92 I N 1.707 122.327 120.570 0.082 0.000 2.179 92 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 92 I C 2.701 178.885 176.117 0.111 0.000 1.088 92 I CA 1.170 62.530 61.300 0.101 0.000 1.357 92 I CB -0.493 37.590 38.000 0.139 0.000 1.051 92 I HN 0.259 nan 8.210 nan 0.000 0.409 93 A N 0.364 123.258 122.820 0.122 0.000 1.940 93 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 93 A C 2.378 180.002 177.584 0.068 0.000 1.176 93 A CA 1.537 53.635 52.037 0.102 0.000 0.631 93 A CB -0.474 18.589 19.000 0.104 0.000 0.814 93 A HN 0.227 nan 8.150 nan 0.000 0.446 94 K N -0.040 120.394 120.400 0.057 0.000 2.032 94 K HA -0.115 4.203 4.320 -0.003 0.000 0.209 94 K C 1.796 178.405 176.600 0.016 0.000 1.048 94 K CA 1.789 58.095 56.287 0.032 0.000 0.927 94 K CB -0.414 32.103 32.500 0.028 0.000 0.712 94 K HN 0.599 nan 8.250 nan 0.000 0.441 95 I N 0.503 121.093 120.570 0.033 0.000 2.439 95 I HA -0.206 3.962 4.170 -0.003 0.000 0.251 95 I C 2.208 178.327 176.117 0.004 0.000 1.139 95 I CA 0.387 61.699 61.300 0.021 0.000 1.438 95 I CB -0.053 37.986 38.000 0.066 0.000 1.085 95 I HN -0.129 nan 8.210 nan 0.000 0.427 96 V N 1.228 121.188 119.914 0.076 0.000 2.343 96 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 96 V C 2.123 178.207 176.094 -0.016 0.000 1.051 96 V CA 1.845 64.206 62.300 0.101 0.000 1.036 96 V CB -0.765 31.141 31.823 0.137 0.000 0.654 96 V HN 0.447 nan 8.190 nan 0.000 0.451 97 N N 0.217 118.910 118.700 -0.012 0.000 2.171 97 N HA -0.121 4.617 4.740 -0.003 0.000 0.184 97 N C 1.537 177.004 175.510 -0.071 0.000 1.021 97 N CA 1.390 54.422 53.050 -0.030 0.000 0.854 97 N CB -0.406 38.077 38.487 -0.005 0.000 0.994 97 N HN 0.448 nan 8.380 nan 0.000 0.426 98 D N 0.476 120.825 120.400 -0.085 0.000 2.144 98 D HA -0.024 4.614 4.640 -0.003 0.000 0.200 98 D C 0.959 177.154 176.300 -0.175 0.000 0.978 98 D CA 0.823 54.761 54.000 -0.102 0.000 0.833 98 D CB -0.227 40.526 40.800 -0.078 0.000 0.961 98 D HN 0.289 nan 8.370 nan 0.000 0.470 99 N N 0.324 118.831 118.700 -0.323 0.000 2.280 99 N HA -0.004 4.734 4.740 -0.003 0.000 0.192 99 N C -0.323 174.911 175.510 -0.461 0.000 1.109 99 N CA -0.002 52.733 53.050 -0.525 0.000 0.855 99 N CB 0.235 38.059 38.487 -1.105 0.000 0.974 99 N HN 0.134 nan 8.380 nan 0.000 0.482 100 N N 0.382 118.924 118.700 -0.264 0.000 2.727 100 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 100 N C -1.250 174.246 175.510 -0.023 0.000 1.048 100 N CA 0.271 53.254 53.050 -0.112 0.000 0.714 100 N CB -1.047 37.401 38.487 -0.066 0.000 0.959 100 N HN 0.242 nan 8.380 nan 0.000 0.544 101 Y N 0.280 120.583 120.300 0.004 0.000 2.442 101 Y HA 0.083 4.631 4.550 -0.004 0.000 0.330 101 Y C 1.647 177.541 175.900 -0.011 0.000 1.129 101 Y CA -0.408 57.689 58.100 -0.005 0.000 1.365 101 Y CB 0.765 39.226 38.460 0.000 0.000 1.233 101 Y HN -0.009 nan 8.280 nan 0.000 0.529 102 K N 0.961 121.456 120.400 0.158 0.000 2.334 102 K HA 0.112 4.430 4.320 -0.003 0.000 0.195 102 K C 0.074 176.698 176.600 0.040 0.000 1.045 102 K CA 0.435 56.763 56.287 0.069 0.000 1.004 102 K CB 0.280 32.807 32.500 0.044 0.000 0.837 102 K HN 0.564 nan 8.250 nan 0.000 0.510 103 S N -0.350 115.368 115.700 0.030 0.000 2.575 103 S HA 0.599 5.067 4.470 -0.003 0.000 0.278 103 S C -0.951 173.636 174.600 -0.021 0.000 1.139 103 S CA -0.763 57.445 58.200 0.014 0.000 0.954 103 S CB 2.164 65.375 63.200 0.018 0.000 1.054 103 S HN -0.147 nan 8.310 nan 0.000 0.483 104 V N 1.658 121.573 119.914 0.002 0.000 2.932 104 V HA 0.864 4.982 4.120 -0.003 0.000 0.307 104 V C -0.855 175.254 176.094 0.024 0.000 1.147 104 V CA -0.197 62.093 62.300 -0.017 0.000 0.951 104 V CB 2.124 33.958 31.823 0.018 0.000 1.031 104 V HN 1.518 nan 8.190 nan 0.000 0.426 105 A N 7.028 129.853 122.820 0.009 0.000 2.318 105 A HA 0.922 5.240 4.320 -0.003 0.000 0.317 105 A C -0.985 176.633 177.584 0.056 0.000 1.159 105 A CA -0.503 51.577 52.037 0.072 0.000 0.799 105 A CB 0.786 19.796 19.000 0.016 0.000 1.194 105 A HN 0.732 nan 8.150 nan 0.000 0.479 106 I N 3.957 124.615 120.570 0.147 0.000 2.533 106 I HA 0.416 4.584 4.170 -0.003 0.000 0.290 106 I C -2.475 173.769 176.117 0.211 0.000 1.056 106 I CA -2.175 59.220 61.300 0.159 0.000 1.057 106 I CB 2.739 40.867 38.000 0.213 0.000 1.240 106 I HN 0.461 nan 8.210 nan 0.000 0.423 107 P HA 0.313 nan 4.420 nan 0.000 0.281 107 P C -0.823 176.635 177.300 0.263 0.000 1.281 107 P CA -0.624 62.601 63.100 0.207 0.000 0.811 107 P CB 1.165 32.944 31.700 0.130 0.000 1.154 108 L N 1.072 122.462 121.223 0.279 0.000 2.334 108 L HA 0.226 4.564 4.340 -0.003 0.000 0.286 108 L C 0.727 177.777 176.870 0.300 0.000 1.108 108 L CA -0.489 54.554 54.840 0.338 0.000 0.875 108 L CB -0.609 41.658 42.059 0.346 0.000 1.246 108 L HN 0.203 nan 8.230 nan 0.000 0.439 109 L N 3.210 124.601 121.223 0.280 0.000 2.506 109 L HA -0.024 4.314 4.340 -0.003 0.000 0.281 109 L C 1.376 178.391 176.870 0.242 0.000 1.228 109 L CA 0.203 55.117 54.840 0.123 0.000 0.850 109 L CB 0.515 42.469 42.059 -0.174 0.000 1.110 109 L HN 0.802 nan 8.230 nan 0.000 0.496 110 S N -0.782 115.074 115.700 0.260 0.000 3.380 110 S HA -0.194 4.274 4.470 -0.003 0.000 0.300 110 S C 1.027 175.859 174.600 0.387 0.000 1.255 110 S CA 1.259 59.708 58.200 0.415 0.000 0.963 110 S CB -1.272 62.245 63.200 0.529 0.000 1.106 110 S HN 1.005 nan 8.310 nan 0.000 0.629 111 T N -2.673 112.067 114.554 0.310 0.000 3.040 111 T HA 0.501 4.849 4.350 -0.003 0.000 0.250 111 T C 1.228 176.069 174.700 0.234 0.000 1.058 111 T CA 0.707 63.005 62.100 0.331 0.000 0.988 111 T CB 0.665 69.825 68.868 0.486 0.000 0.993 111 T HN 0.552 nan 8.240 nan 0.000 0.519 112 G N 1.550 110.446 108.800 0.160 0.000 2.930 112 G HA2 0.411 4.369 3.960 -0.003 0.000 0.209 112 G HA3 0.411 4.369 3.960 -0.003 0.000 0.209 112 G C 0.895 175.853 174.900 0.097 0.000 2.018 112 G CA -0.393 44.750 45.100 0.072 0.000 0.751 112 G HN 0.290 nan 8.290 nan 0.000 0.770 113 I N 0.395 120.989 120.570 0.040 0.000 2.399 113 I HA -0.094 4.074 4.170 -0.003 0.000 0.254 113 I C 1.630 177.926 176.117 0.297 0.000 1.146 113 I CA 1.005 62.347 61.300 0.069 0.000 1.412 113 I CB -0.018 37.935 38.000 -0.078 0.000 1.076 113 I HN 0.059 nan 8.210 nan 0.000 0.432 114 F N -0.003 120.011 119.950 0.106 0.000 2.664 114 F HA 0.111 4.636 4.527 -0.004 0.000 0.303 114 F C 2.462 178.421 175.800 0.264 0.000 1.092 114 F CA -0.000 58.084 58.000 0.140 0.000 1.305 114 F CB -0.867 38.196 39.000 0.105 0.000 1.054 114 F HN 0.084 nan 8.300 nan 0.000 0.565 115 S N -0.747 115.186 115.700 0.389 0.000 2.428 115 S HA 0.107 4.575 4.470 -0.003 0.000 0.230 115 S C 1.973 176.707 174.600 0.224 0.000 1.014 115 S CA 0.802 59.181 58.200 0.298 0.000 0.957 115 S CB -0.496 62.825 63.200 0.202 0.000 0.784 115 S HN 0.492 nan 8.310 nan 0.000 0.499 116 G N 1.819 110.751 108.800 0.219 0.000 2.143 116 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.248 116 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.248 116 G C 0.162 175.120 174.900 0.098 0.000 0.991 116 G CA -0.014 45.181 45.100 0.157 0.000 0.689 116 G HN 0.723 nan 8.290 nan 0.000 0.522 117 N N -1.212 117.546 118.700 0.098 0.000 2.756 117 N HA -0.158 4.580 4.740 -0.003 0.000 0.248 117 N C -0.085 175.460 175.510 0.058 0.000 1.062 117 N CA 1.623 54.717 53.050 0.073 0.000 0.696 117 N CB -0.170 38.352 38.487 0.059 0.000 0.946 117 N HN 0.619 nan 8.380 nan 0.000 0.548 118 K N 0.341 120.774 120.400 0.056 0.000 2.426 118 K HA 0.232 4.550 4.320 -0.003 0.000 0.251 118 K C -0.869 175.777 176.600 0.076 0.000 0.941 118 K CA -0.738 55.568 56.287 0.031 0.000 0.808 118 K CB 1.506 33.983 32.500 -0.039 0.000 1.265 118 K HN 0.079 nan 8.250 nan 0.000 0.432 119 D N 2.079 122.534 120.400 0.091 0.000 2.358 119 D HA 0.041 4.679 4.640 -0.003 0.000 0.258 119 D C -0.079 176.240 176.300 0.031 0.000 1.223 119 D CA 0.336 54.428 54.000 0.154 0.000 0.886 119 D CB 0.607 41.480 40.800 0.122 0.000 1.120 119 D HN 0.399 nan 8.370 nan 0.000 0.482 120 R N 3.496 124.034 120.500 0.064 0.000 2.565 120 R HA 0.132 4.470 4.340 -0.003 0.000 0.347 120 R C 1.714 177.962 176.300 -0.086 0.000 1.010 120 R CA -0.373 55.713 56.100 -0.023 0.000 1.126 120 R CB 0.382 30.685 30.300 0.005 0.000 1.331 120 R HN 0.464 nan 8.270 nan 0.000 0.552 121 L N 0.702 121.716 121.223 -0.349 0.000 1.965 121 L HA -0.305 4.033 4.340 -0.003 0.000 0.226 121 L C 1.659 178.349 176.870 -0.299 0.000 1.083 121 L CA 2.061 56.547 54.840 -0.590 0.000 0.790 121 L CB -0.402 40.918 42.059 -1.232 0.000 0.898 121 L HN 0.152 nan 8.230 nan 0.000 0.439 122 T N -0.788 113.597 114.554 -0.281 0.000 2.635 122 T HA -0.341 4.007 4.350 -0.003 0.000 0.267 122 T C 1.713 176.320 174.700 -0.154 0.000 1.040 122 T CA 2.003 63.981 62.100 -0.204 0.000 1.156 122 T CB -0.319 68.442 68.868 -0.177 0.000 0.863 122 T HN 0.494 nan 8.240 nan 0.000 0.430 123 Q N 0.206 119.940 119.800 -0.111 0.000 2.061 123 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 123 Q C 2.526 178.551 176.000 0.042 0.000 0.984 123 Q CA 1.818 57.590 55.803 -0.052 0.000 0.846 123 Q CB -0.305 28.432 28.738 -0.001 0.000 0.902 123 Q HN 0.441 nan 8.270 nan 0.000 0.421 124 S N -0.245 115.516 115.700 0.101 0.000 2.387 124 S HA -0.098 4.370 4.470 -0.003 0.000 0.226 124 S C 1.811 176.450 174.600 0.064 0.000 1.026 124 S CA 0.794 59.145 58.200 0.250 0.000 0.972 124 S CB -0.240 63.137 63.200 0.294 0.000 0.814 124 S HN 0.442 nan 8.310 nan 0.000 0.477 125 L N 2.689 123.873 121.223 -0.065 0.000 2.017 125 L HA -0.031 4.307 4.340 -0.003 0.000 0.208 125 L C 1.837 178.554 176.870 -0.254 0.000 1.073 125 L CA 1.910 56.648 54.840 -0.170 0.000 0.745 125 L CB -1.088 40.867 42.059 -0.173 0.000 0.894 125 L HN 0.213 nan 8.230 nan 0.000 0.432 126 N N -0.720 117.836 118.700 -0.239 0.000 2.069 126 N HA -0.207 4.531 4.740 -0.003 0.000 0.191 126 N C 1.886 177.218 175.510 -0.296 0.000 1.031 126 N CA 1.662 54.542 53.050 -0.284 0.000 0.852 126 N CB -0.561 37.736 38.487 -0.316 0.000 1.018 126 N HN 0.518 nan 8.380 nan 0.000 0.423 127 H N 0.395 119.362 119.070 -0.172 0.000 2.423 127 H HA 0.006 4.561 4.556 -0.003 0.000 0.297 127 H C 2.212 177.232 175.328 -0.513 0.000 1.075 127 H CA 0.436 56.385 56.048 -0.164 0.000 1.342 127 H CB -0.296 29.532 29.762 0.111 0.000 1.395 127 H HN 0.195 nan 8.280 nan 0.000 0.530 128 L N 0.433 121.142 121.223 -0.856 0.000 2.005 128 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 128 L C 2.179 178.841 176.870 -0.348 0.000 1.072 128 L CA 0.982 55.232 54.840 -0.983 0.000 0.744 128 L CB -0.272 41.323 42.059 -0.774 0.000 0.895 128 L HN 0.126 nan 8.230 nan 0.000 0.433 129 L N -0.912 120.114 121.223 -0.328 0.000 2.201 129 L HA -0.175 4.163 4.340 -0.003 0.000 0.212 129 L C 2.394 179.204 176.870 -0.099 0.000 1.105 129 L CA 1.380 56.043 54.840 -0.295 0.000 0.775 129 L CB -0.850 40.952 42.059 -0.429 0.000 0.913 129 L HN 0.299 nan 8.230 nan 0.000 0.440 130 T N -0.229 114.271 114.554 -0.092 0.000 2.812 130 T HA -0.073 4.275 4.350 -0.003 0.000 0.264 130 T C 2.034 176.759 174.700 0.043 0.000 1.042 130 T CA 1.255 63.346 62.100 -0.014 0.000 1.140 130 T CB -0.108 68.759 68.868 -0.002 0.000 0.870 130 T HN 0.426 nan 8.240 nan 0.000 0.445 131 A N 1.288 124.143 122.820 0.058 0.000 1.898 131 A HA 0.159 4.477 4.320 -0.003 0.000 0.214 131 A C 2.122 179.773 177.584 0.111 0.000 1.183 131 A CA 0.733 52.831 52.037 0.100 0.000 0.622 131 A CB -0.531 18.561 19.000 0.153 0.000 0.824 131 A HN 0.328 nan 8.150 nan 0.000 0.444 132 L N 0.245 121.550 121.223 0.135 0.000 2.376 132 L HA -0.087 4.251 4.340 -0.003 0.000 0.219 132 L C 1.211 178.187 176.870 0.175 0.000 1.133 132 L CA 1.428 56.373 54.840 0.175 0.000 0.816 132 L CB -1.351 40.871 42.059 0.271 0.000 0.933 132 L HN 0.323 nan 8.230 nan 0.000 0.449 133 D N -0.405 120.113 120.400 0.197 0.000 2.309 133 D HA -0.124 4.514 4.640 -0.003 0.000 0.212 133 D C 1.905 178.255 176.300 0.084 0.000 0.968 133 D CA 1.285 55.378 54.000 0.155 0.000 0.882 133 D CB 0.125 40.996 40.800 0.119 0.000 0.918 133 D HN 0.358 nan 8.370 nan 0.000 0.503 134 T N -2.497 112.101 114.554 0.074 0.000 3.188 134 T HA 0.098 4.446 4.350 -0.003 0.000 0.250 134 T C 0.836 175.561 174.700 0.041 0.000 1.077 134 T CA -0.062 62.069 62.100 0.051 0.000 0.967 134 T CB -0.234 68.664 68.868 0.050 0.000 1.006 134 T HN 0.080 nan 8.240 nan 0.000 0.552 135 T N -2.349 112.228 114.554 0.039 0.000 2.905 135 T HA 0.537 4.885 4.350 -0.003 0.000 0.283 135 T C -0.147 174.551 174.700 -0.003 0.000 1.031 135 T CA -0.628 61.486 62.100 0.022 0.000 1.002 135 T CB 1.878 70.765 68.868 0.032 0.000 1.200 135 T HN -0.127 nan 8.240 nan 0.000 0.560 136 D N -0.295 120.102 120.400 -0.006 0.000 2.398 136 D HA 0.411 5.049 4.640 -0.003 0.000 0.210 136 D C 0.642 176.922 176.300 -0.032 0.000 1.094 136 D CA -0.236 53.754 54.000 -0.017 0.000 0.839 136 D CB 0.172 40.971 40.800 -0.003 0.000 0.963 136 D HN 0.855 nan 8.370 nan 0.000 0.506 137 A N 0.340 123.136 122.820 -0.040 0.000 2.340 137 A HA 0.328 4.646 4.320 -0.003 0.000 0.268 137 A C -0.248 177.276 177.584 -0.100 0.000 1.100 137 A CA -0.362 51.653 52.037 -0.036 0.000 0.803 137 A CB 0.434 19.435 19.000 0.003 0.000 1.043 137 A HN -0.033 nan 8.150 nan 0.000 0.488 138 D N 1.704 122.075 120.400 -0.048 0.000 2.339 138 D HA 0.367 5.005 4.640 -0.003 0.000 0.241 138 D C -0.492 175.807 176.300 -0.002 0.000 1.183 138 D CA 0.268 54.249 54.000 -0.031 0.000 0.859 138 D CB 1.153 41.969 40.800 0.027 0.000 1.067 138 D HN 0.122 nan 8.370 nan 0.000 0.484 139 V N 1.909 121.770 119.914 -0.088 0.000 2.370 139 V HA 0.503 4.621 4.120 -0.003 0.000 0.279 139 V C 0.444 176.445 176.094 -0.155 0.000 1.029 139 V CA -0.934 61.333 62.300 -0.056 0.000 0.870 139 V CB 1.381 33.184 31.823 -0.034 0.000 0.984 139 V HN 0.603 nan 8.190 nan 0.000 0.451 140 A N 6.926 129.638 122.820 -0.179 0.000 2.294 140 A HA 0.684 5.002 4.320 -0.003 0.000 0.316 140 A C -0.235 177.310 177.584 -0.065 0.000 1.359 140 A CA -0.377 51.396 52.037 -0.441 0.000 0.956 140 A CB -0.181 18.753 19.000 -0.110 0.000 1.155 140 A HN 0.806 nan 8.150 nan 0.000 0.544 141 I N 2.397 122.898 120.570 -0.116 0.000 2.416 141 I HA 0.154 4.322 4.170 -0.003 0.000 0.288 141 I C -0.696 175.430 176.117 0.015 0.000 1.051 141 I CA 0.032 61.358 61.300 0.045 0.000 1.375 141 I CB 0.473 38.492 38.000 0.032 0.000 1.407 141 I HN 0.585 nan 8.210 nan 0.000 0.516 142 Y N 5.864 126.193 120.300 0.048 0.000 2.335 142 Y HA 0.479 5.027 4.550 -0.003 0.000 0.338 142 Y C 0.335 176.295 175.900 0.101 0.000 0.977 142 Y CA -0.444 57.694 58.100 0.063 0.000 1.114 142 Y CB 1.571 40.064 38.460 0.056 0.000 1.182 142 Y HN 0.748 nan 8.280 nan 0.000 0.463 143 C N 2.014 121.433 119.300 0.197 0.000 3.307 143 C HA 0.806 5.264 4.460 -0.003 0.000 0.350 143 C C 0.321 175.391 174.990 0.133 0.000 1.549 143 C CA -0.843 58.294 59.018 0.199 0.000 1.396 143 C CB 2.263 30.150 27.740 0.246 0.000 1.970 143 C HN 0.941 nan 8.230 nan 0.000 0.441 144 R N -0.109 120.427 120.500 0.060 0.000 2.555 144 R HA 0.315 4.653 4.340 -0.003 0.000 0.312 144 R C -0.765 175.512 176.300 -0.038 0.000 0.938 144 R CA 0.227 56.333 56.100 0.011 0.000 1.112 144 R CB 0.059 30.351 30.300 -0.013 0.000 1.535 144 R HN 0.916 nan 8.270 nan 0.000 0.525 145 D N -0.231 120.134 120.400 -0.060 0.000 2.192 145 D HA 0.168 4.806 4.640 -0.003 0.000 0.246 145 D C 0.205 176.543 176.300 0.063 0.000 1.042 145 D CA -0.317 53.646 54.000 -0.062 0.000 0.847 145 D CB 1.878 42.523 40.800 -0.258 0.000 1.186 145 D HN -0.190 nan 8.370 nan 0.000 0.461 146 K N 1.624 122.054 120.400 0.051 0.000 2.209 146 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 146 K C 1.575 178.237 176.600 0.104 0.000 1.048 146 K CA 1.128 57.455 56.287 0.067 0.000 0.940 146 K CB 0.220 32.746 32.500 0.043 0.000 0.729 146 K HN 0.351 nan 8.250 nan 0.000 0.451 147 K N -1.265 119.223 120.400 0.146 0.000 2.167 147 K HA -0.077 4.241 4.320 -0.003 0.000 0.203 147 K C 1.564 178.325 176.600 0.269 0.000 1.052 147 K CA 0.862 57.260 56.287 0.184 0.000 0.956 147 K CB 0.013 32.632 32.500 0.197 0.000 0.735 147 K HN 0.154 nan 8.250 nan 0.000 0.451 148 W N 2.017 123.320 121.300 0.004 0.000 2.418 148 W HA -0.053 4.605 4.660 -0.003 0.000 0.292 148 W C 2.026 178.543 176.519 -0.002 0.000 1.213 148 W CA 0.584 57.932 57.345 0.004 0.000 1.283 148 W CB -0.460 29.009 29.460 0.014 0.000 1.119 148 W HN 0.204 nan 8.180 nan 0.000 0.542 149 E N -0.151 120.182 120.200 0.221 0.000 2.023 149 E HA -0.320 4.028 4.350 -0.003 0.000 0.196 149 E C 2.120 178.755 176.600 0.058 0.000 1.003 149 E CA 1.976 58.440 56.400 0.107 0.000 0.809 149 E CB -0.319 29.426 29.700 0.075 0.000 0.755 149 E HN 0.042 nan 8.360 nan 0.000 0.449 150 M N 0.474 120.107 119.600 0.056 0.000 2.080 150 M HA -0.144 4.334 4.480 -0.003 0.000 0.260 150 M C 2.165 178.464 176.300 -0.002 0.000 1.068 150 M CA 2.046 57.361 55.300 0.025 0.000 1.109 150 M CB -0.528 32.089 32.600 0.028 0.000 1.342 150 M HN 0.078 nan 8.290 nan 0.000 0.405 151 T N 0.660 115.205 114.554 -0.016 0.000 2.746 151 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 151 T C 1.876 176.523 174.700 -0.088 0.000 1.039 151 T CA 1.602 63.657 62.100 -0.075 0.000 1.142 151 T CB -0.450 68.329 68.868 -0.148 0.000 0.866 151 T HN 0.352 nan 8.240 nan 0.000 0.444 152 L N 0.447 121.629 121.223 -0.068 0.000 1.970 152 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 152 L C 2.730 179.572 176.870 -0.047 0.000 1.071 152 L CA 1.603 56.406 54.840 -0.063 0.000 0.751 152 L CB -0.398 41.653 42.059 -0.013 0.000 0.889 152 L HN 0.210 nan 8.230 nan 0.000 0.432 153 K N -0.490 119.899 120.400 -0.019 0.000 2.113 153 K HA -0.251 4.067 4.320 -0.003 0.000 0.208 153 K C 2.056 178.644 176.600 -0.020 0.000 1.047 153 K CA 1.588 57.870 56.287 -0.009 0.000 0.928 153 K CB -0.096 32.407 32.500 0.005 0.000 0.716 153 K HN 0.321 nan 8.250 nan 0.000 0.446 154 E N -0.202 119.980 120.200 -0.031 0.000 2.107 154 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 154 E C 1.908 178.478 176.600 -0.050 0.000 0.982 154 E CA 0.751 57.130 56.400 -0.035 0.000 0.809 154 E CB 0.079 29.756 29.700 -0.039 0.000 0.756 154 E HN 0.334 nan 8.360 nan 0.000 0.459 155 A N 0.491 123.268 122.820 -0.071 0.000 1.897 155 A HA -0.097 4.221 4.320 -0.003 0.000 0.215 155 A C 2.377 179.904 177.584 -0.094 0.000 1.181 155 A CA 0.848 52.830 52.037 -0.092 0.000 0.620 155 A CB -0.543 18.384 19.000 -0.123 0.000 0.821 155 A HN 0.140 nan 8.150 nan 0.000 0.443 156 V N 0.097 119.956 119.914 -0.091 0.000 2.332 156 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 156 V C 3.022 179.096 176.094 -0.034 0.000 1.055 156 V CA 2.088 64.338 62.300 -0.084 0.000 1.038 156 V CB -1.216 30.583 31.823 -0.039 0.000 0.651 156 V HN 0.614 nan 8.190 nan 0.000 0.450 157 A N 0.861 123.669 122.820 -0.021 0.000 1.898 157 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 157 A C 2.287 179.862 177.584 -0.015 0.000 1.181 157 A CA 1.888 53.921 52.037 -0.006 0.000 0.620 157 A CB -0.520 18.477 19.000 -0.004 0.000 0.819 157 A HN 0.615 nan 8.150 nan 0.000 0.442 158 R N 1.185 121.666 120.500 -0.030 0.000 2.115 158 R HA -0.189 4.149 4.340 -0.003 0.000 0.239 158 R C 1.440 177.723 176.300 -0.029 0.000 1.133 158 R CA 1.817 57.898 56.100 -0.032 0.000 0.935 158 R CB -0.713 29.559 30.300 -0.047 0.000 0.853 158 R HN 0.461 nan 8.270 nan 0.000 0.433 159 R N 1.783 122.259 120.500 -0.040 0.000 2.543 159 R HA 0.001 4.339 4.340 -0.003 0.000 0.348 159 R C -0.984 175.315 176.300 -0.000 0.000 0.981 159 R CA 0.575 56.657 56.100 -0.030 0.000 1.019 159 R CB -0.143 30.124 30.300 -0.055 0.000 0.944 159 R HN 0.529 nan 8.270 nan 0.000 0.425 160 E N 0.000 120.202 120.200 0.003 0.000 2.725 160 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 160 E CA 0.000 56.408 56.400 0.013 0.000 0.976 160 E CB 0.000 29.713 29.700 0.023 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440