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 2rcb_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPKLRVVTLV EHPFVFTRES DEDGQcPAGQ LCLDPGTNDS ARLDALFAAL DATA SEQUENCE VNGSVPRTLR RcCYGYCIDL LERLAEDLAF DFELYIVGDG KYGALRDGRW DATA SEQUENCE TGLVGDLLAG RAHMAVTSFS INSARSQVVD FTSPFFSTSL GIMVRTRGTE DATA SEQUENCE LSGIHDPKLH HPSQGFRFGT VWESSAEAYI KASFPEMHAH MRRHSAPTTP DATA SEQUENCE HGVAMLTSDP PKLNAFIMDK SLLDYEVSID ADCKLLTVGK PFAIEGYGIG DATA SEQUENCE LPQNSPLTSN LSEFISRYKS SGFIDLLHDK WY 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.320 176.300 0.033 0.000 0.893 4 R CA 0.000 56.117 56.100 0.028 0.000 0.921 4 R CB 0.000 30.310 30.300 0.016 0.000 0.687 5 P HA 0.105 nan 4.420 nan 0.000 0.271 5 P C -1.259 176.054 177.300 0.021 0.000 1.218 5 P CA -0.237 62.865 63.100 0.004 0.000 0.780 5 P CB 0.967 32.647 31.700 -0.034 0.000 0.901 6 K N 2.384 122.769 120.400 -0.025 0.000 2.307 6 K HA 0.440 4.760 4.320 -0.001 0.000 0.263 6 K C -0.767 175.775 176.600 -0.096 0.000 0.973 6 K CA -0.593 55.694 56.287 -0.001 0.000 0.846 6 K CB 0.482 32.985 32.500 0.004 0.000 1.100 6 K HN 0.417 nan 8.250 nan 0.000 0.438 7 L N 4.018 125.197 121.223 -0.073 0.000 2.309 7 L HA 0.518 4.858 4.340 -0.001 0.000 0.282 7 L C 0.138 177.056 176.870 0.081 0.000 1.036 7 L CA -0.995 53.712 54.840 -0.223 0.000 0.806 7 L CB 1.597 43.426 42.059 -0.383 0.000 1.220 7 L HN 0.560 nan 8.230 nan 0.000 0.429 8 R N 2.094 122.767 120.500 0.288 0.000 2.221 8 R HA 0.554 4.894 4.340 -0.001 0.000 0.327 8 R C -1.376 175.016 176.300 0.152 0.000 1.033 8 R CA -0.410 55.768 56.100 0.130 0.000 0.887 8 R CB 1.108 31.399 30.300 -0.014 0.000 1.057 8 R HN 0.450 nan 8.270 nan 0.000 0.455 9 V N 5.647 125.633 119.914 0.120 0.000 2.448 9 V HA 0.282 4.402 4.120 -0.001 0.000 0.295 9 V C -0.334 175.685 176.094 -0.125 0.000 1.025 9 V CA -0.837 61.471 62.300 0.012 0.000 0.859 9 V CB 1.620 33.428 31.823 -0.025 0.000 0.988 9 V HN 0.557 nan 8.190 nan 0.000 0.431 10 V N 4.833 124.574 119.914 -0.288 0.000 2.567 10 V HA 0.725 4.845 4.120 -0.001 0.000 0.289 10 V C 0.232 176.089 176.094 -0.395 0.000 1.049 10 V CA 0.566 62.479 62.300 -0.645 0.000 0.969 10 V CB 1.910 33.320 31.823 -0.688 0.000 0.995 10 V HN 1.070 nan 8.190 nan 0.000 0.471 11 T N 5.569 119.882 114.554 -0.402 0.000 2.742 11 T HA 0.676 5.026 4.350 -0.001 0.000 0.282 11 T C -1.487 173.029 174.700 -0.306 0.000 1.025 11 T CA -0.590 61.339 62.100 -0.285 0.000 1.020 11 T CB 1.502 70.257 68.868 -0.189 0.000 1.317 11 T HN 0.774 nan 8.240 nan 0.000 0.538 12 L N 1.702 122.752 121.223 -0.288 0.000 2.493 12 L HA 0.692 5.031 4.340 -0.001 0.000 0.265 12 L C -1.307 175.406 176.870 -0.262 0.000 0.954 12 L CA -0.850 53.787 54.840 -0.338 0.000 0.844 12 L CB 1.980 43.693 42.059 -0.576 0.000 1.302 12 L HN 0.460 nan 8.230 nan 0.000 0.405 13 V N 3.543 123.326 119.914 -0.218 0.000 2.405 13 V HA 0.362 4.481 4.120 -0.001 0.000 0.264 13 V C -0.250 175.711 176.094 -0.222 0.000 1.048 13 V CA 0.010 62.201 62.300 -0.182 0.000 0.966 13 V CB 0.887 32.636 31.823 -0.123 0.000 1.015 13 V HN 0.711 nan 8.190 nan 0.000 0.477 14 E N 3.302 123.371 120.200 -0.218 0.000 2.334 14 E HA 0.333 4.683 4.350 -0.001 0.000 0.280 14 E C -0.712 175.735 176.600 -0.255 0.000 0.899 14 E CA -0.472 55.806 56.400 -0.203 0.000 0.813 14 E CB 0.974 30.644 29.700 -0.050 0.000 1.318 14 E HN 0.814 nan 8.360 nan 0.000 0.399 15 H N 4.727 123.486 119.070 -0.518 0.000 2.732 15 H HA 0.182 4.737 4.556 -0.001 0.000 0.351 15 H C -1.625 173.145 175.328 -0.930 0.000 1.090 15 H CA -1.872 53.548 56.048 -1.047 0.000 1.431 15 H CB 1.047 30.277 29.762 -0.887 0.000 1.447 15 H HN 0.385 nan 8.280 nan 0.000 0.582 16 P HA 0.026 nan 4.420 nan 0.000 0.263 16 P C 0.231 176.866 177.300 -1.107 0.000 1.448 16 P CA 0.186 62.434 63.100 -1.419 0.000 0.983 16 P CB 0.049 31.014 31.700 -1.224 0.000 1.481 17 F N 0.101 119.645 119.950 -0.677 0.000 2.187 17 F HA 0.001 4.528 4.527 -0.001 0.000 0.295 17 F C 1.301 176.818 175.800 -0.471 0.000 1.091 17 F CA 1.117 58.828 58.000 -0.483 0.000 1.308 17 F CB -0.137 38.637 39.000 -0.376 0.000 1.030 17 F HN -0.284 nan 8.300 nan 0.000 0.487 18 V N -0.010 119.679 119.914 -0.375 0.000 2.612 18 V HA 0.309 4.428 4.120 -0.001 0.000 0.301 18 V C -0.916 174.900 176.094 -0.464 0.000 1.059 18 V CA -1.006 61.085 62.300 -0.348 0.000 0.886 18 V CB 1.843 33.546 31.823 -0.200 0.000 1.007 18 V HN -0.119 nan 8.190 nan 0.000 0.426 19 F N 1.897 121.499 119.950 -0.580 0.000 2.575 19 F HA 0.852 5.379 4.527 -0.000 0.000 0.330 19 F C 0.583 176.047 175.800 -0.560 0.000 1.056 19 F CA -0.577 57.027 58.000 -0.660 0.000 0.964 19 F CB 2.459 40.617 39.000 -1.404 0.000 1.258 19 F HN 0.519 nan 8.300 nan 0.000 0.484 20 T N -0.812 113.737 114.554 -0.007 0.000 2.896 20 T HA 0.790 5.140 4.350 -0.001 0.000 0.297 20 T C -0.937 173.932 174.700 0.283 0.000 1.108 20 T CA -1.074 61.100 62.100 0.125 0.000 1.004 20 T CB 2.394 71.323 68.868 0.101 0.000 1.159 20 T HN 0.857 nan 8.240 nan 0.000 0.499 21 R N 0.658 121.351 120.500 0.323 0.000 2.912 21 R HA 0.655 4.994 4.340 -0.001 0.000 0.262 21 R C -0.420 175.962 176.300 0.137 0.000 1.057 21 R CA -1.114 55.121 56.100 0.226 0.000 0.981 21 R CB 1.175 31.594 30.300 0.198 0.000 1.201 21 R HN 0.863 nan 8.270 nan 0.000 0.484 22 E N 1.004 121.259 120.200 0.093 0.000 2.404 22 E HA 0.149 4.499 4.350 -0.001 0.000 0.261 22 E C -0.462 176.171 176.600 0.056 0.000 1.074 22 E CA -0.683 55.756 56.400 0.065 0.000 0.917 22 E CB 0.799 30.527 29.700 0.047 0.000 0.965 22 E HN 0.635 nan 8.360 nan 0.000 0.433 23 S N 1.581 117.309 115.700 0.047 0.000 2.624 23 S HA 0.065 4.535 4.470 -0.001 0.000 0.263 23 S C 0.087 174.702 174.600 0.025 0.000 1.287 23 S CA -0.466 57.757 58.200 0.039 0.000 0.990 23 S CB 0.663 63.883 63.200 0.035 0.000 0.950 23 S HN 0.696 nan 8.310 nan 0.000 0.561 24 D N -0.105 120.307 120.400 0.020 0.000 2.414 24 D HA 0.127 4.767 4.640 -0.001 0.000 0.259 24 D C 0.813 177.120 176.300 0.010 0.000 1.269 24 D CA -0.416 53.591 54.000 0.012 0.000 1.028 24 D CB -0.166 40.638 40.800 0.007 0.000 1.093 24 D HN 0.688 nan 8.370 nan 0.000 0.545 25 E N -1.113 119.091 120.200 0.007 0.000 2.209 25 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 25 E C 0.547 177.151 176.600 0.006 0.000 0.993 25 E CA 1.249 57.653 56.400 0.006 0.000 0.819 25 E CB -0.018 29.684 29.700 0.003 0.000 0.745 25 E HN 0.402 nan 8.360 nan 0.000 0.477 26 D N -1.072 119.331 120.400 0.006 0.000 2.340 26 D HA 0.087 4.727 4.640 -0.001 0.000 0.217 26 D C 0.919 177.224 176.300 0.008 0.000 1.081 26 D CA 0.630 54.633 54.000 0.006 0.000 0.842 26 D CB 0.910 41.713 40.800 0.005 0.000 0.934 26 D HN 0.258 nan 8.370 nan 0.000 0.511 27 G N 1.148 109.955 108.800 0.011 0.000 2.143 27 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 27 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 27 G C 0.375 175.286 174.900 0.020 0.000 0.991 27 G CA 0.053 45.162 45.100 0.014 0.000 0.689 27 G HN 0.185 nan 8.290 nan 0.000 0.522 28 Q N -1.280 118.531 119.800 0.019 0.000 2.333 28 Q HA 0.712 5.051 4.340 -0.001 0.000 0.266 28 Q C -0.252 175.765 176.000 0.027 0.000 1.053 28 Q CA -0.524 55.293 55.803 0.023 0.000 0.890 28 Q CB 1.779 30.526 28.738 0.016 0.000 1.337 28 Q HN 0.396 nan 8.270 nan 0.000 0.474 29 c N 1.773 120.391 118.600 0.031 0.000 2.437 29 c HA 0.305 4.875 4.570 -0.001 0.000 0.307 29 c C -1.372 172.732 174.090 0.023 0.000 1.093 29 c CA -0.869 55.481 56.329 0.036 0.000 1.463 29 c CB 0.429 42.976 42.510 0.062 0.000 1.926 29 c HN 0.663 nan 8.230 nan 0.000 0.420 30 P HA 0.042 nan 4.420 nan 0.000 0.226 30 P C 0.262 177.560 177.300 -0.003 0.000 1.153 30 P CA 0.999 64.099 63.100 0.000 0.000 0.777 30 P CB 0.325 32.020 31.700 -0.009 0.000 0.794 31 A N -0.659 122.158 122.820 -0.005 0.000 2.381 31 A HA 0.679 4.999 4.320 -0.001 0.000 0.299 31 A C 0.208 177.804 177.584 0.021 0.000 1.049 31 A CA -0.081 51.947 52.037 -0.015 0.000 0.715 31 A CB 1.055 20.009 19.000 -0.076 0.000 1.222 31 A HN 0.277 nan 8.150 nan 0.000 0.428 32 G N 0.974 109.816 108.800 0.071 0.000 2.610 32 G HA2 0.136 4.096 3.960 -0.001 0.000 0.304 32 G HA3 0.136 4.096 3.960 -0.001 0.000 0.304 32 G C -1.141 173.849 174.900 0.151 0.000 1.309 32 G CA -0.686 44.506 45.100 0.153 0.000 0.906 32 G HN 0.979 nan 8.290 nan 0.000 0.521 33 Q N -0.663 119.252 119.800 0.191 0.000 2.340 33 Q HA 0.552 4.891 4.340 -0.001 0.000 0.268 33 Q C -0.055 176.052 176.000 0.179 0.000 1.031 33 Q CA -1.010 54.913 55.803 0.200 0.000 0.804 33 Q CB 2.229 31.160 28.738 0.321 0.000 1.286 33 Q HN 0.930 nan 8.270 nan 0.000 0.448 34 L N 2.202 123.511 121.223 0.143 0.000 2.540 34 L HA 0.054 4.393 4.340 -0.001 0.000 0.276 34 L C -0.733 176.239 176.870 0.171 0.000 1.212 34 L CA 0.449 55.368 54.840 0.130 0.000 0.893 34 L CB 0.329 42.448 42.059 0.100 0.000 1.138 34 L HN 0.765 nan 8.230 nan 0.000 0.491 35 C N 6.841 126.225 119.300 0.141 0.000 2.599 35 C HA 0.453 4.913 4.460 -0.001 0.000 0.354 35 C C -0.279 174.769 174.990 0.097 0.000 1.092 35 C CA -1.117 57.992 59.018 0.152 0.000 1.280 35 C CB -0.073 27.743 27.740 0.127 0.000 1.829 35 C HN 0.850 nan 8.230 nan 0.000 0.454 36 L N 3.987 125.259 121.223 0.082 0.000 2.436 36 L HA 0.335 4.674 4.340 -0.001 0.000 0.265 36 L C 0.150 177.045 176.870 0.042 0.000 1.168 36 L CA 0.416 55.243 54.840 -0.022 0.000 0.815 36 L CB 0.633 42.543 42.059 -0.247 0.000 1.109 36 L HN 0.672 nan 8.230 nan 0.000 0.462 37 D N 1.810 122.215 120.400 0.008 0.000 2.517 37 D HA 0.265 4.904 4.640 -0.001 0.000 0.301 37 D C -1.787 174.518 176.300 0.008 0.000 1.202 37 D CA -1.601 52.417 54.000 0.029 0.000 0.910 37 D CB 0.907 41.719 40.800 0.021 0.000 1.021 37 D HN 0.136 nan 8.370 nan 0.000 0.499 38 P HA 0.158 nan 4.420 nan 0.000 0.222 38 P C 0.898 178.194 177.300 -0.006 0.000 1.153 38 P CA 0.714 63.795 63.100 -0.031 0.000 0.798 38 P CB 0.312 31.967 31.700 -0.075 0.000 0.796 39 G N -0.978 107.836 108.800 0.024 0.000 2.198 39 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.260 39 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.260 39 G C 0.163 175.073 174.900 0.015 0.000 1.025 39 G CA 0.504 45.616 45.100 0.020 0.000 0.769 39 G HN 0.665 nan 8.290 nan 0.000 0.507 40 T N -0.904 113.661 114.554 0.019 0.000 2.894 40 T HA 0.558 4.908 4.350 -0.001 0.000 0.309 40 T C 0.441 175.153 174.700 0.019 0.000 1.208 40 T CA 0.121 62.225 62.100 0.006 0.000 1.016 40 T CB 1.031 69.888 68.868 -0.020 0.000 1.192 40 T HN 0.541 nan 8.240 nan 0.000 0.491 41 N N 1.861 120.573 118.700 0.019 0.000 2.234 41 N HA 0.128 4.868 4.740 -0.001 0.000 0.227 41 N C -0.492 175.021 175.510 0.006 0.000 1.151 41 N CA -0.410 52.657 53.050 0.028 0.000 0.865 41 N CB 0.347 38.860 38.487 0.044 0.000 1.066 41 N HN 0.518 nan 8.380 nan 0.000 0.515 42 D N 0.561 120.955 120.400 -0.011 0.000 2.336 42 D HA 0.180 4.819 4.640 -0.001 0.000 0.249 42 D C 0.367 176.650 176.300 -0.028 0.000 1.213 42 D CA -0.027 53.964 54.000 -0.016 0.000 0.870 42 D CB 1.348 42.138 40.800 -0.017 0.000 1.076 42 D HN 0.043 nan 8.370 nan 0.000 0.483 43 S N 3.022 118.708 115.700 -0.022 0.000 2.370 43 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 43 S C 1.975 176.558 174.600 -0.029 0.000 1.033 43 S CA 1.233 59.414 58.200 -0.030 0.000 1.011 43 S CB -0.110 63.078 63.200 -0.021 0.000 0.852 43 S HN 0.706 nan 8.310 nan 0.000 0.457 44 A N 2.134 124.942 122.820 -0.020 0.000 1.902 44 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 44 A C 2.178 179.751 177.584 -0.018 0.000 1.181 44 A CA 1.204 53.232 52.037 -0.015 0.000 0.623 44 A CB -0.444 18.550 19.000 -0.011 0.000 0.818 44 A HN 0.415 nan 8.150 nan 0.000 0.443 45 R N -1.246 119.237 120.500 -0.028 0.000 2.092 45 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 45 R C 2.046 178.315 176.300 -0.052 0.000 1.119 45 R CA 1.255 57.334 56.100 -0.037 0.000 0.970 45 R CB -0.674 29.602 30.300 -0.039 0.000 0.864 45 R HN 0.462 nan 8.270 nan 0.000 0.440 46 L N 1.870 123.052 121.223 -0.068 0.000 2.017 46 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 46 L C 1.476 178.374 176.870 0.045 0.000 1.073 46 L CA 1.918 56.705 54.840 -0.090 0.000 0.745 46 L CB -0.617 41.333 42.059 -0.180 0.000 0.894 46 L HN 0.036 nan 8.230 nan 0.000 0.432 47 D N -0.412 120.010 120.400 0.038 0.000 2.123 47 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 47 D C 2.169 178.520 176.300 0.085 0.000 0.992 47 D CA 1.560 55.606 54.000 0.077 0.000 0.833 47 D CB -0.152 40.664 40.800 0.026 0.000 0.954 47 D HN 0.470 nan 8.370 nan 0.000 0.455 48 A N 0.249 123.088 122.820 0.031 0.000 1.930 48 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 48 A C 2.153 179.740 177.584 0.004 0.000 1.175 48 A CA 0.786 52.833 52.037 0.017 0.000 0.627 48 A CB -0.593 18.404 19.000 -0.004 0.000 0.815 48 A HN 0.211 nan 8.150 nan 0.000 0.443 49 L N -1.652 119.549 121.223 -0.037 0.000 2.027 49 L HA -0.029 4.311 4.340 -0.001 0.000 0.206 49 L C 2.196 178.985 176.870 -0.135 0.000 1.074 49 L CA 1.783 56.548 54.840 -0.125 0.000 0.745 49 L CB -0.647 41.275 42.059 -0.228 0.000 0.898 49 L HN 0.385 nan 8.230 nan 0.000 0.433 50 F N -0.552 119.380 119.950 -0.029 0.000 2.171 50 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 50 F C 2.477 178.277 175.800 0.001 0.000 1.090 50 F CA 1.241 59.238 58.000 -0.005 0.000 1.293 50 F CB -1.051 37.949 39.000 -0.000 0.000 1.013 50 F HN 0.148 nan 8.300 nan 0.000 0.486 51 A N -0.018 122.904 122.820 0.170 0.000 1.940 51 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 51 A C 2.364 179.983 177.584 0.057 0.000 1.176 51 A CA 1.706 53.800 52.037 0.095 0.000 0.631 51 A CB -1.277 17.760 19.000 0.062 0.000 0.814 51 A HN 0.301 nan 8.150 nan 0.000 0.446 52 A N -0.478 122.360 122.820 0.030 0.000 2.121 52 A HA 0.067 4.387 4.320 -0.001 0.000 0.218 52 A C 2.016 179.605 177.584 0.009 0.000 1.154 52 A CA 1.127 53.168 52.037 0.007 0.000 0.679 52 A CB -0.539 18.451 19.000 -0.016 0.000 0.795 52 A HN 0.493 nan 8.150 nan 0.000 0.458 53 L N -0.930 120.306 121.223 0.021 0.000 2.131 53 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 53 L C 2.197 179.088 176.870 0.035 0.000 1.092 53 L CA 0.994 55.852 54.840 0.029 0.000 0.759 53 L CB -0.274 41.824 42.059 0.065 0.000 0.903 53 L HN 0.290 nan 8.230 nan 0.000 0.435 54 V N -0.133 119.807 119.914 0.042 0.000 2.949 54 V HA -0.022 4.097 4.120 -0.001 0.000 0.245 54 V C 1.110 177.218 176.094 0.023 0.000 1.086 54 V CA 1.290 63.610 62.300 0.034 0.000 1.097 54 V CB -0.085 31.763 31.823 0.041 0.000 0.762 54 V HN 0.649 nan 8.190 nan 0.000 0.470 55 N N -0.330 118.382 118.700 0.021 0.000 2.184 55 N HA 0.305 5.045 4.740 -0.001 0.000 0.234 55 N C 0.168 175.683 175.510 0.009 0.000 1.282 55 N CA 0.646 53.704 53.050 0.014 0.000 0.877 55 N CB 0.815 39.311 38.487 0.015 0.000 1.184 55 N HN 0.284 nan 8.380 nan 0.000 0.510 56 G N -0.855 107.949 108.800 0.007 0.000 3.214 56 G HA2 0.584 4.544 3.960 -0.001 0.000 0.188 56 G HA3 0.584 4.544 3.960 -0.001 0.000 0.188 56 G C -1.587 173.312 174.900 -0.002 0.000 1.126 56 G CA -0.608 44.492 45.100 0.001 0.000 0.796 56 G HN 0.117 nan 8.290 nan 0.000 0.631 57 S N -0.648 115.048 115.700 -0.007 0.000 2.737 57 S HA 0.499 4.969 4.470 -0.001 0.000 0.269 57 S C -1.188 173.402 174.600 -0.017 0.000 1.150 57 S CA -0.427 57.768 58.200 -0.009 0.000 1.077 57 S CB 0.963 64.159 63.200 -0.007 0.000 1.075 57 S HN 0.574 nan 8.310 nan 0.000 0.476 58 V N 7.849 127.750 119.914 -0.022 0.000 2.383 58 V HA 0.510 4.629 4.120 -0.001 0.000 0.275 58 V C -1.766 174.313 176.094 -0.024 0.000 1.036 58 V CA -1.596 60.684 62.300 -0.034 0.000 0.889 58 V CB 1.202 32.992 31.823 -0.055 0.000 0.985 58 V HN 0.702 nan 8.190 nan 0.000 0.459 59 P HA 0.301 nan 4.420 nan 0.000 0.274 59 P C 0.479 177.773 177.300 -0.010 0.000 1.237 59 P CA -0.526 62.566 63.100 -0.013 0.000 0.793 59 P CB 1.165 32.858 31.700 -0.011 0.000 0.977 60 R N 0.068 120.566 120.500 -0.003 0.000 2.200 60 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 60 R C 1.957 178.260 176.300 0.005 0.000 1.127 60 R CA 2.034 58.136 56.100 0.004 0.000 0.989 60 R CB -1.061 29.244 30.300 0.008 0.000 0.869 60 R HN 0.655 nan 8.270 nan 0.000 0.459 61 T N -1.046 113.509 114.554 0.002 0.000 2.929 61 T HA -0.066 4.283 4.350 -0.001 0.000 0.271 61 T C 1.568 176.269 174.700 0.001 0.000 1.085 61 T CA 0.894 62.996 62.100 0.004 0.000 1.125 61 T CB -0.024 68.844 68.868 0.001 0.000 0.874 61 T HN 0.196 nan 8.240 nan 0.000 0.494 62 L N -0.344 120.873 121.223 -0.009 0.000 2.857 62 L HA 0.395 4.735 4.340 -0.001 0.000 0.249 62 L C 0.613 177.471 176.870 -0.020 0.000 1.172 62 L CA -0.383 54.445 54.840 -0.020 0.000 0.980 62 L CB 0.187 42.220 42.059 -0.042 0.000 1.299 62 L HN 0.035 nan 8.230 nan 0.000 0.535 63 R N 0.616 121.115 120.500 -0.002 0.000 2.562 63 R HA 0.662 5.002 4.340 -0.001 0.000 0.298 63 R C -0.582 175.738 176.300 0.034 0.000 0.961 63 R CA -0.780 55.327 56.100 0.011 0.000 0.881 63 R CB 2.029 32.336 30.300 0.011 0.000 1.159 63 R HN -0.055 nan 8.270 nan 0.000 0.450 64 R N 0.884 121.416 120.500 0.052 0.000 2.855 64 R HA 0.486 4.826 4.340 -0.001 0.000 0.266 64 R C -1.158 175.200 176.300 0.097 0.000 1.034 64 R CA -0.803 55.342 56.100 0.075 0.000 0.944 64 R CB 1.726 32.071 30.300 0.075 0.000 1.219 64 R HN 0.632 nan 8.270 nan 0.000 0.474 65 c N 1.706 120.383 118.600 0.127 0.000 2.293 65 c HA 0.462 5.032 4.570 -0.001 0.000 0.323 65 c C 0.784 175.015 174.090 0.236 0.000 1.240 65 c CA -1.027 55.398 56.329 0.160 0.000 1.497 65 c CB -0.379 42.215 42.510 0.140 0.000 2.171 65 c HN 0.808 nan 8.230 nan 0.000 0.465 66 C N 4.085 123.508 119.300 0.205 0.000 2.370 66 C HA 0.996 5.456 4.460 -0.001 0.000 0.354 66 C C -0.547 174.596 174.990 0.255 0.000 1.218 66 C CA -0.663 58.456 59.018 0.169 0.000 2.154 66 C CB -0.370 27.410 27.740 0.067 0.000 2.391 66 C HN 0.944 nan 8.230 nan 0.000 0.540 67 Y N 0.305 120.635 120.300 0.051 0.000 2.705 67 Y HA 0.934 5.483 4.550 -0.000 0.000 0.332 67 Y C -0.036 175.781 175.900 -0.139 0.000 1.221 67 Y CA -0.182 57.923 58.100 0.009 0.000 1.059 67 Y CB 1.018 39.517 38.460 0.065 0.000 1.298 67 Y HN 1.791 nan 8.280 nan 0.000 0.459 68 G N -0.315 108.237 108.800 -0.414 0.000 2.343 68 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.465 68 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.465 68 G C -0.693 173.454 174.900 -1.256 0.000 1.282 68 G CA -0.332 43.979 45.100 -1.315 0.000 0.996 68 G HN 1.258 nan 8.290 nan 0.000 0.521 69 Y N -0.232 119.102 120.300 -1.612 0.000 2.114 69 Y HA -0.194 4.356 4.550 -0.001 0.000 0.282 69 Y C 3.055 178.772 175.900 -0.305 0.000 1.165 69 Y CA 3.092 60.695 58.100 -0.829 0.000 1.148 69 Y CB -0.244 37.866 38.460 -0.584 0.000 0.972 69 Y HN 0.556 nan 8.280 nan 0.000 0.504 70 C N -0.007 119.346 119.300 0.088 0.000 2.468 70 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 70 C C 2.520 177.475 174.990 -0.057 0.000 1.400 70 C CA 0.179 59.234 59.018 0.061 0.000 1.770 70 C CB -1.174 26.601 27.740 0.058 0.000 1.905 70 C HN 0.601 nan 8.230 nan 0.000 0.519 71 I N 1.168 121.683 120.570 -0.091 0.000 2.406 71 I HA -0.078 4.092 4.170 -0.001 0.000 0.249 71 I C 2.073 178.201 176.117 0.019 0.000 1.122 71 I CA 1.568 62.843 61.300 -0.043 0.000 1.431 71 I CB -1.461 36.541 38.000 0.003 0.000 1.087 71 I HN 0.272 nan 8.210 nan 0.000 0.424 72 D N 0.944 121.370 120.400 0.044 0.000 2.123 72 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 72 D C 2.181 178.543 176.300 0.104 0.000 0.992 72 D CA 0.962 55.040 54.000 0.130 0.000 0.833 72 D CB -0.271 40.656 40.800 0.212 0.000 0.954 72 D HN 0.176 nan 8.370 nan 0.000 0.455 73 L N 0.456 121.692 121.223 0.021 0.000 2.017 73 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 73 L C 2.114 179.015 176.870 0.052 0.000 1.073 73 L CA 1.362 56.234 54.840 0.054 0.000 0.745 73 L CB -0.762 41.257 42.059 -0.067 0.000 0.894 73 L HN 0.040 nan 8.230 nan 0.000 0.432 74 L N -0.166 121.038 121.223 -0.030 0.000 2.012 74 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 74 L C 2.370 179.192 176.870 -0.081 0.000 1.073 74 L CA 1.896 56.676 54.840 -0.100 0.000 0.748 74 L CB -0.809 41.066 42.059 -0.306 0.000 0.891 74 L HN 0.427 nan 8.230 nan 0.000 0.431 75 E N -0.848 119.355 120.200 0.005 0.000 2.118 75 E HA -0.299 4.051 4.350 -0.001 0.000 0.195 75 E C 2.267 178.863 176.600 -0.007 0.000 0.992 75 E CA 1.264 57.729 56.400 0.108 0.000 0.804 75 E CB -0.151 29.634 29.700 0.143 0.000 0.741 75 E HN 0.312 nan 8.360 nan 0.000 0.458 76 R N 1.070 121.549 120.500 -0.035 0.000 2.073 76 R HA -0.051 4.289 4.340 -0.001 0.000 0.229 76 R C 2.088 178.315 176.300 -0.122 0.000 1.120 76 R CA 1.060 57.067 56.100 -0.155 0.000 0.967 76 R CB -0.466 29.614 30.300 -0.366 0.000 0.862 76 R HN 0.141 nan 8.270 nan 0.000 0.436 77 L N -0.122 121.096 121.223 -0.008 0.000 2.083 77 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 77 L C 2.435 179.067 176.870 -0.395 0.000 1.083 77 L CA 1.337 56.170 54.840 -0.012 0.000 0.752 77 L CB -0.595 41.598 42.059 0.224 0.000 0.899 77 L HN 0.316 nan 8.230 nan 0.000 0.433 78 A N -0.264 122.166 122.820 -0.650 0.000 1.933 78 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 78 A C 2.164 179.348 177.584 -0.666 0.000 1.175 78 A CA 1.603 52.856 52.037 -1.306 0.000 0.628 78 A CB -0.359 18.292 19.000 -0.581 0.000 0.814 78 A HN 0.452 nan 8.150 nan 0.000 0.444 79 E N -0.241 119.737 120.200 -0.369 0.000 2.028 79 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 79 E C 1.410 177.845 176.600 -0.276 0.000 0.988 79 E CA 1.232 57.481 56.400 -0.253 0.000 0.799 79 E CB -0.188 29.404 29.700 -0.181 0.000 0.755 79 E HN 0.516 nan 8.360 nan 0.000 0.447 80 D N 0.236 120.422 120.400 -0.356 0.000 2.183 80 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 80 D C 1.539 177.536 176.300 -0.505 0.000 0.969 80 D CA 0.798 54.500 54.000 -0.496 0.000 0.842 80 D CB 0.118 40.378 40.800 -0.899 0.000 0.957 80 D HN 0.066 nan 8.370 nan 0.000 0.484 81 L N -0.206 120.774 121.223 -0.406 0.000 2.607 81 L HA 0.326 4.665 4.340 -0.001 0.000 0.228 81 L C 0.732 177.593 176.870 -0.014 0.000 1.123 81 L CA 0.135 54.903 54.840 -0.120 0.000 0.890 81 L CB -0.065 42.087 42.059 0.154 0.000 1.103 81 L HN -0.019 nan 8.230 nan 0.000 0.468 82 A N -0.105 122.627 122.820 -0.147 0.000 2.739 82 A HA -0.247 4.073 4.320 -0.001 0.000 0.296 82 A C 0.183 177.782 177.584 0.024 0.000 1.488 82 A CA 1.120 53.108 52.037 -0.081 0.000 0.746 82 A CB -2.769 16.219 19.000 -0.020 0.000 1.047 82 A HN 0.400 nan 8.150 nan 0.000 0.477 83 F N -1.501 118.449 119.950 -0.001 0.000 2.579 83 F HA 0.925 5.452 4.527 -0.001 0.000 0.324 83 F C -0.147 175.677 175.800 0.040 0.000 1.058 83 F CA -1.771 56.236 58.000 0.012 0.000 0.944 83 F CB 0.975 39.983 39.000 0.013 0.000 1.245 83 F HN 0.061 nan 8.300 nan 0.000 0.477 84 D N 0.903 121.465 120.400 0.270 0.000 2.385 84 D HA 0.558 5.197 4.640 -0.001 0.000 0.254 84 D C -0.843 175.654 176.300 0.328 0.000 1.053 84 D CA 0.096 54.165 54.000 0.114 0.000 0.992 84 D CB 2.013 42.802 40.800 -0.020 0.000 1.145 84 D HN 0.557 nan 8.370 nan 0.000 0.523 85 F N -1.706 118.347 119.950 0.172 0.000 2.662 85 F HA 0.607 5.133 4.527 -0.001 0.000 0.312 85 F C -1.033 174.834 175.800 0.111 0.000 1.113 85 F CA -1.147 56.947 58.000 0.157 0.000 0.951 85 F CB 1.306 40.451 39.000 0.241 0.000 1.344 85 F HN 0.238 nan 8.300 nan 0.000 0.462 86 E N 1.630 122.056 120.200 0.378 0.000 2.340 86 E HA 0.740 5.089 4.350 -0.001 0.000 0.273 86 E C -2.154 174.691 176.600 0.409 0.000 0.891 86 E CA -1.020 55.580 56.400 0.333 0.000 0.757 86 E CB 3.049 32.844 29.700 0.159 0.000 1.231 86 E HN 0.773 nan 8.360 nan 0.000 0.439 87 L N 2.268 123.793 121.223 0.504 0.000 2.370 87 L HA 0.618 4.958 4.340 -0.001 0.000 0.266 87 L C -1.151 176.043 176.870 0.541 0.000 1.002 87 L CA -1.019 54.061 54.840 0.400 0.000 0.818 87 L CB 1.631 43.854 42.059 0.274 0.000 1.325 87 L HN 0.702 nan 8.230 nan 0.000 0.418 88 Y N 0.440 120.919 120.300 0.297 0.000 2.588 88 Y HA 0.744 5.294 4.550 -0.001 0.000 0.343 88 Y C -1.088 174.858 175.900 0.078 0.000 1.065 88 Y CA -1.317 56.895 58.100 0.187 0.000 1.038 88 Y CB 1.082 39.679 38.460 0.228 0.000 1.297 88 Y HN 0.285 nan 8.280 nan 0.000 0.467 89 I N 3.243 123.853 120.570 0.067 0.000 2.365 89 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 89 I C 0.019 176.133 176.117 -0.005 0.000 1.004 89 I CA -1.213 60.047 61.300 -0.067 0.000 1.311 89 I CB 1.624 39.613 38.000 -0.018 0.000 1.401 89 I HN 0.637 nan 8.210 nan 0.000 0.491 90 V N 7.107 126.934 119.914 -0.144 0.000 2.617 90 V HA -0.014 4.106 4.120 -0.001 0.000 0.304 90 V C 1.462 177.574 176.094 0.029 0.000 1.040 90 V CA 0.946 63.221 62.300 -0.041 0.000 1.149 90 V CB 1.141 32.869 31.823 -0.159 0.000 0.914 90 V HN 1.023 nan 8.190 nan 0.000 0.487 91 G N 4.603 113.463 108.800 0.099 0.000 2.422 91 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 91 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 91 G C 0.921 175.837 174.900 0.028 0.000 1.146 91 G CA 0.911 46.050 45.100 0.065 0.000 0.769 91 G HN 0.980 nan 8.290 nan 0.000 0.547 92 D N -0.837 119.574 120.400 0.019 0.000 2.350 92 D HA 0.194 4.834 4.640 -0.001 0.000 0.213 92 D C 1.750 178.047 176.300 -0.004 0.000 1.031 92 D CA 0.665 54.674 54.000 0.015 0.000 0.861 92 D CB -0.633 40.183 40.800 0.027 0.000 0.926 92 D HN 0.505 nan 8.370 nan 0.000 0.520 93 G N 0.188 108.958 108.800 -0.050 0.000 2.153 93 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.252 93 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.252 93 G C 0.018 174.825 174.900 -0.154 0.000 0.994 93 G CA 0.326 45.361 45.100 -0.107 0.000 0.698 93 G HN 0.365 nan 8.290 nan 0.000 0.521 94 K N -1.111 119.217 120.400 -0.120 0.000 2.208 94 K HA 0.591 4.911 4.320 -0.001 0.000 0.247 94 K C 0.723 177.233 176.600 -0.151 0.000 0.953 94 K CA -1.038 55.206 56.287 -0.072 0.000 0.837 94 K CB 1.037 33.586 32.500 0.082 0.000 1.131 94 K HN 0.054 nan 8.250 nan 0.000 0.431 95 Y N 0.498 120.809 120.300 0.019 0.000 2.184 95 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 95 Y C 1.323 177.294 175.900 0.118 0.000 1.129 95 Y CA 1.382 59.474 58.100 -0.013 0.000 1.144 95 Y CB 0.325 38.832 38.460 0.078 0.000 0.995 95 Y HN 0.813 nan 8.280 nan 0.000 0.513 96 G N -1.002 108.036 108.800 0.396 0.000 2.312 96 G HA2 0.488 4.447 3.960 -0.001 0.000 0.322 96 G HA3 0.488 4.447 3.960 -0.001 0.000 0.322 96 G C -1.792 173.413 174.900 0.509 0.000 1.645 96 G CA -0.538 44.826 45.100 0.440 0.000 0.919 96 G HN 0.441 nan 8.290 nan 0.000 0.699 97 A N 0.734 123.766 122.820 0.353 0.000 2.594 97 A HA 0.907 5.227 4.320 -0.001 0.000 0.291 97 A C -1.146 176.168 177.584 -0.451 0.000 1.105 97 A CA -0.773 51.273 52.037 0.016 0.000 0.694 97 A CB 1.915 20.924 19.000 0.014 0.000 1.291 97 A HN 2.112 nan 8.150 nan 0.000 0.410 98 L N 1.164 121.787 121.223 -0.999 0.000 2.281 98 L HA 0.619 4.958 4.340 -0.001 0.000 0.285 98 L C 0.026 176.622 176.870 -0.456 0.000 1.074 98 L CA 0.523 54.735 54.840 -1.046 0.000 0.817 98 L CB -0.021 41.350 42.059 -1.147 0.000 1.168 98 L HN 0.646 nan 8.230 nan 0.000 0.434 99 R N 3.823 124.139 120.500 -0.307 0.000 2.538 99 R HA 0.262 4.602 4.340 -0.001 0.000 0.292 99 R C -0.626 175.594 176.300 -0.135 0.000 1.008 99 R CA -0.839 55.154 56.100 -0.178 0.000 0.896 99 R CB 1.318 31.544 30.300 -0.125 0.000 1.187 99 R HN 0.655 nan 8.270 nan 0.000 0.440 100 D N 1.653 121.987 120.400 -0.110 0.000 2.751 100 D HA -0.187 4.453 4.640 -0.001 0.000 0.233 100 D C 0.845 177.102 176.300 -0.073 0.000 1.149 100 D CA 2.104 56.056 54.000 -0.079 0.000 0.682 100 D CB -0.824 39.939 40.800 -0.063 0.000 1.068 100 D HN 1.054 nan 8.370 nan 0.000 0.429 101 G N -0.866 107.875 108.800 -0.099 0.000 2.179 101 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 101 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 101 G C 0.399 175.264 174.900 -0.060 0.000 0.977 101 G CA 0.550 45.604 45.100 -0.077 0.000 0.641 101 G HN 0.652 nan 8.290 nan 0.000 0.533 102 R N -1.579 118.871 120.500 -0.083 0.000 2.750 102 R HA 0.544 4.884 4.340 -0.001 0.000 0.281 102 R C -0.882 175.385 176.300 -0.055 0.000 0.972 102 R CA -0.929 55.168 56.100 -0.005 0.000 0.912 102 R CB 1.184 31.503 30.300 0.031 0.000 1.187 102 R HN 0.126 nan 8.270 nan 0.000 0.464 103 W N 1.640 122.958 121.300 0.030 0.000 2.272 103 W HA 0.199 4.859 4.660 -0.001 0.000 0.318 103 W C 0.950 177.495 176.519 0.044 0.000 1.255 103 W CA 0.079 57.452 57.345 0.046 0.000 1.200 103 W CB 1.267 30.763 29.460 0.060 0.000 1.170 103 W HN 0.551 nan 8.180 nan 0.000 0.549 104 T N 0.334 115.057 114.554 0.281 0.000 2.880 104 T HA 0.783 5.132 4.350 -0.001 0.000 0.279 104 T C 0.963 175.789 174.700 0.210 0.000 0.990 104 T CA 0.050 62.260 62.100 0.184 0.000 0.938 104 T CB 0.896 69.832 68.868 0.114 0.000 1.206 104 T HN 1.118 nan 8.240 nan 0.000 0.573 105 G N 0.219 109.091 108.800 0.120 0.000 2.574 105 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.282 105 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.282 105 G C 0.759 175.673 174.900 0.024 0.000 1.257 105 G CA 0.348 45.484 45.100 0.059 0.000 0.956 105 G HN 0.992 nan 8.290 nan 0.000 0.560 106 L N -0.109 121.060 121.223 -0.089 0.000 2.079 106 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 106 L C 3.184 180.046 176.870 -0.014 0.000 1.081 106 L CA 1.580 56.305 54.840 -0.190 0.000 0.752 106 L CB -0.967 40.708 42.059 -0.640 0.000 0.896 106 L HN 0.412 nan 8.230 nan 0.000 0.433 107 V N 0.391 120.387 119.914 0.137 0.000 2.343 107 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 107 V C 2.655 178.792 176.094 0.071 0.000 1.051 107 V CA 2.037 64.406 62.300 0.115 0.000 1.036 107 V CB -1.332 30.532 31.823 0.068 0.000 0.654 107 V HN 0.569 nan 8.190 nan 0.000 0.451 108 G N -0.505 108.402 108.800 0.178 0.000 2.422 108 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 108 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 108 G C 1.210 176.166 174.900 0.093 0.000 1.146 108 G CA 1.007 46.209 45.100 0.171 0.000 0.769 108 G HN 0.498 nan 8.290 nan 0.000 0.547 109 D N 0.224 120.670 120.400 0.077 0.000 2.178 109 D HA -0.008 4.632 4.640 -0.001 0.000 0.202 109 D C 2.633 178.957 176.300 0.040 0.000 0.974 109 D CA 0.279 54.326 54.000 0.078 0.000 0.841 109 D CB -0.113 40.762 40.800 0.125 0.000 0.953 109 D HN 0.294 nan 8.370 nan 0.000 0.478 110 L N -0.056 121.172 121.223 0.008 0.000 2.056 110 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 110 L C 2.385 179.229 176.870 -0.044 0.000 1.078 110 L CA 0.690 55.512 54.840 -0.030 0.000 0.749 110 L CB -0.346 41.681 42.059 -0.054 0.000 0.901 110 L HN 0.059 nan 8.230 nan 0.000 0.433 111 L N -0.264 120.937 121.223 -0.037 0.000 2.083 111 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 111 L C 2.620 179.485 176.870 -0.008 0.000 1.083 111 L CA 1.045 55.866 54.840 -0.032 0.000 0.752 111 L CB -0.636 41.415 42.059 -0.013 0.000 0.899 111 L HN 0.228 nan 8.230 nan 0.000 0.433 112 A N -0.396 122.430 122.820 0.010 0.000 2.235 112 A HA 0.235 4.555 4.320 -0.001 0.000 0.208 112 A C 1.718 179.293 177.584 -0.014 0.000 1.172 112 A CA 0.756 52.799 52.037 0.009 0.000 0.786 112 A CB -0.548 18.467 19.000 0.026 0.000 0.804 112 A HN 0.536 nan 8.150 nan 0.000 0.479 113 G N -0.670 108.111 108.800 -0.033 0.000 2.147 113 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 113 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 113 G C 0.776 175.630 174.900 -0.077 0.000 1.005 113 G CA 0.524 45.582 45.100 -0.070 0.000 0.713 113 G HN 0.572 nan 8.290 nan 0.000 0.515 114 R N -0.192 120.293 120.500 -0.024 0.000 2.297 114 R HA 0.526 4.866 4.340 -0.001 0.000 0.197 114 R C 1.072 177.412 176.300 0.066 0.000 0.943 114 R CA 1.100 57.208 56.100 0.013 0.000 1.038 114 R CB 0.353 30.699 30.300 0.076 0.000 0.957 114 R HN 0.902 nan 8.270 nan 0.000 0.484 115 A N -1.150 121.671 122.820 0.001 0.000 2.589 115 A HA 0.359 4.679 4.320 -0.001 0.000 0.296 115 A C -0.854 176.662 177.584 -0.112 0.000 1.062 115 A CA -0.772 51.269 52.037 0.008 0.000 0.686 115 A CB 0.870 19.931 19.000 0.101 0.000 1.282 115 A HN 0.199 nan 8.150 nan 0.000 0.404 116 H N 0.850 119.902 119.070 -0.031 0.000 2.436 116 H HA 0.225 4.781 4.556 -0.001 0.000 0.294 116 H C 0.830 176.112 175.328 -0.077 0.000 1.048 116 H CA 2.029 58.036 56.048 -0.068 0.000 1.353 116 H CB 0.053 29.752 29.762 -0.105 0.000 1.414 116 H HN 0.718 nan 8.280 nan 0.000 0.536 117 M N -1.440 118.190 119.600 0.049 0.000 2.644 117 M HA 0.732 5.211 4.480 -0.001 0.000 0.273 117 M C -1.832 174.464 176.300 -0.007 0.000 1.253 117 M CA -1.340 53.966 55.300 0.010 0.000 0.852 117 M CB 2.625 35.218 32.600 -0.011 0.000 1.708 117 M HN -0.147 nan 8.290 nan 0.000 0.471 118 A N 1.578 124.418 122.820 0.033 0.000 2.319 118 A HA 0.770 5.089 4.320 -0.001 0.000 0.310 118 A C -1.216 176.418 177.584 0.083 0.000 1.152 118 A CA -0.724 51.306 52.037 -0.012 0.000 0.783 118 A CB 1.459 20.439 19.000 -0.035 0.000 1.184 118 A HN 0.680 nan 8.150 nan 0.000 0.474 119 V N 2.606 122.514 119.914 -0.010 0.000 2.380 119 V HA 0.785 4.905 4.120 -0.001 0.000 0.286 119 V C 0.159 176.247 176.094 -0.010 0.000 1.015 119 V CA 0.243 62.566 62.300 0.037 0.000 0.834 119 V CB 0.810 32.613 31.823 -0.033 0.000 1.009 119 V HN 1.216 nan 8.190 nan 0.000 0.428 120 T N 2.134 116.729 114.554 0.068 0.000 2.674 120 T HA 0.190 4.539 4.350 -0.001 0.000 0.298 120 T C -0.427 174.244 174.700 -0.048 0.000 1.775 120 T CA 0.248 62.344 62.100 -0.007 0.000 0.960 120 T CB 1.244 70.046 68.868 -0.110 0.000 1.976 120 T HN 0.666 nan 8.240 nan 0.000 0.459 121 S N 2.146 117.627 115.700 -0.365 0.000 4.175 121 S HA 0.392 4.862 4.470 -0.001 0.000 0.193 121 S C -0.522 173.439 174.600 -1.065 0.000 1.373 121 S CA -0.531 56.905 58.200 -1.273 0.000 0.908 121 S CB -1.070 61.324 63.200 -1.342 0.000 1.547 121 S HN 0.471 nan 8.310 nan 0.000 0.440 122 F N 2.868 122.392 119.950 -0.709 0.000 2.385 122 F HA 0.503 5.030 4.527 -0.000 0.000 0.360 122 F C 0.059 175.681 175.800 -0.297 0.000 1.122 122 F CA -1.813 56.013 58.000 -0.290 0.000 1.090 122 F CB 0.840 39.881 39.000 0.069 0.000 1.150 122 F HN 0.263 nan 8.300 nan 0.000 0.472 123 S N 6.703 122.314 115.700 -0.148 0.000 2.545 123 S HA 0.458 4.927 4.470 -0.001 0.000 0.275 123 S C 0.169 174.400 174.600 -0.614 0.000 1.299 123 S CA -0.460 57.599 58.200 -0.235 0.000 1.048 123 S CB 0.634 63.747 63.200 -0.146 0.000 0.938 123 S HN 0.455 nan 8.310 nan 0.000 0.496 124 I N 4.340 124.452 120.570 -0.764 0.000 2.352 124 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 124 I C 0.172 175.970 176.117 -0.533 0.000 1.036 124 I CA -0.349 60.272 61.300 -1.132 0.000 1.336 124 I CB 0.231 37.665 38.000 -0.944 0.000 1.407 124 I HN 0.651 nan 8.210 nan 0.000 0.497 125 N N 2.753 121.223 118.700 -0.384 0.000 2.571 125 N HA 0.290 5.029 4.740 -0.001 0.000 0.273 125 N C 0.325 175.806 175.510 -0.048 0.000 1.340 125 N CA -0.658 52.308 53.050 -0.141 0.000 0.789 125 N CB 1.125 39.589 38.487 -0.038 0.000 1.514 125 N HN 0.383 nan 8.380 nan 0.000 0.499 126 S N -0.868 114.834 115.700 0.003 0.000 2.383 126 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 126 S C 1.801 176.447 174.600 0.077 0.000 1.026 126 S CA 0.797 59.015 58.200 0.031 0.000 0.981 126 S CB -0.941 62.276 63.200 0.029 0.000 0.818 126 S HN 0.776 nan 8.310 nan 0.000 0.472 127 A N 2.449 125.347 122.820 0.129 0.000 1.902 127 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 127 A C 2.406 180.102 177.584 0.186 0.000 1.181 127 A CA 1.282 53.455 52.037 0.226 0.000 0.623 127 A CB -0.570 18.636 19.000 0.343 0.000 0.818 127 A HN 0.540 nan 8.150 nan 0.000 0.443 128 R N -0.329 120.232 120.500 0.101 0.000 2.092 128 R HA -0.043 4.297 4.340 -0.001 0.000 0.231 128 R C 2.340 178.623 176.300 -0.029 0.000 1.119 128 R CA 1.421 57.451 56.100 -0.117 0.000 0.970 128 R CB -0.340 29.994 30.300 0.057 0.000 0.864 128 R HN 0.462 nan 8.270 nan 0.000 0.440 129 S N 0.827 116.603 115.700 0.126 0.000 2.469 129 S HA -0.095 4.375 4.470 -0.001 0.000 0.238 129 S C 1.630 176.240 174.600 0.017 0.000 0.998 129 S CA 0.859 59.135 58.200 0.126 0.000 0.957 129 S CB -0.041 63.229 63.200 0.115 0.000 0.764 129 S HN 0.279 nan 8.310 nan 0.000 0.514 130 Q N 0.397 120.201 119.800 0.007 0.000 2.311 130 Q HA 0.024 4.364 4.340 -0.001 0.000 0.203 130 Q C 2.199 178.177 176.000 -0.036 0.000 0.954 130 Q CA 1.025 56.833 55.803 0.008 0.000 0.885 130 Q CB -0.036 28.735 28.738 0.055 0.000 0.963 130 Q HN 0.690 nan 8.270 nan 0.000 0.471 131 V N -3.347 116.492 119.914 -0.125 0.000 3.484 131 V HA 0.232 4.352 4.120 -0.001 0.000 0.252 131 V C 0.968 176.917 176.094 -0.241 0.000 1.282 131 V CA 0.093 62.281 62.300 -0.187 0.000 1.104 131 V CB 0.404 32.051 31.823 -0.293 0.000 0.868 131 V HN -0.032 nan 8.190 nan 0.000 0.457 132 V N -2.043 117.685 119.914 -0.310 0.000 3.126 132 V HA 0.751 4.870 4.120 -0.001 0.000 0.314 132 V C -1.287 174.584 176.094 -0.372 0.000 1.138 132 V CA -0.649 61.437 62.300 -0.357 0.000 1.034 132 V CB 1.885 33.417 31.823 -0.484 0.000 1.075 132 V HN 0.175 nan 8.190 nan 0.000 0.442 133 D N 0.522 120.701 120.400 -0.369 0.000 2.217 133 D HA 0.691 5.331 4.640 -0.001 0.000 0.248 133 D C -1.087 174.914 176.300 -0.499 0.000 1.008 133 D CA 0.211 54.038 54.000 -0.288 0.000 0.914 133 D CB 1.681 42.400 40.800 -0.136 0.000 1.182 133 D HN 0.503 nan 8.370 nan 0.000 0.451 134 F N -0.298 119.603 119.950 -0.082 0.000 2.563 134 F HA 0.290 4.817 4.527 -0.001 0.000 0.316 134 F C 1.081 176.871 175.800 -0.016 0.000 1.076 134 F CA -0.936 57.021 58.000 -0.071 0.000 0.921 134 F CB 1.545 40.464 39.000 -0.135 0.000 1.209 134 F HN 0.097 nan 8.300 nan 0.000 0.462 135 T N -1.222 113.476 114.554 0.240 0.000 2.766 135 T HA 0.262 4.611 4.350 -0.001 0.000 0.295 135 T C 0.353 175.152 174.700 0.165 0.000 1.024 135 T CA -0.906 61.304 62.100 0.183 0.000 1.018 135 T CB 0.554 69.555 68.868 0.223 0.000 1.002 135 T HN 0.509 nan 8.240 nan 0.000 0.532 136 S N 3.283 119.057 115.700 0.123 0.000 2.558 136 S HA 0.168 4.638 4.470 -0.001 0.000 0.287 136 S C -1.963 172.710 174.600 0.121 0.000 1.321 136 S CA -0.688 57.566 58.200 0.091 0.000 1.048 136 S CB -0.309 62.937 63.200 0.076 0.000 0.844 136 S HN 0.707 nan 8.310 nan 0.000 0.512 137 P HA 0.106 nan 4.420 nan 0.000 0.271 137 P C 0.143 177.518 177.300 0.125 0.000 1.216 137 P CA -0.278 62.818 63.100 -0.006 0.000 0.776 137 P CB 0.303 31.934 31.700 -0.114 0.000 0.881 138 F N 0.784 120.876 119.950 0.237 0.000 2.746 138 F HA 0.525 5.051 4.527 -0.001 0.000 0.297 138 F C 0.024 176.065 175.800 0.401 0.000 1.113 138 F CA -0.537 57.661 58.000 0.330 0.000 1.367 138 F CB -0.011 39.247 39.000 0.430 0.000 1.111 138 F HN 0.094 nan 8.300 nan 0.000 0.590 139 F N 0.013 119.849 119.950 -0.189 0.000 2.678 139 F HA 0.600 5.126 4.527 -0.000 0.000 0.308 139 F C -1.062 174.486 175.800 -0.420 0.000 1.118 139 F CA -1.020 56.881 58.000 -0.166 0.000 0.959 139 F CB 1.704 40.651 39.000 -0.089 0.000 1.305 139 F HN -0.238 nan 8.300 nan 0.000 0.443 140 S N 2.386 117.793 115.700 -0.489 0.000 2.538 140 S HA 0.759 5.229 4.470 -0.001 0.000 0.288 140 S C -1.279 173.070 174.600 -0.418 0.000 1.108 140 S CA -0.264 57.684 58.200 -0.419 0.000 0.971 140 S CB 1.768 64.766 63.200 -0.335 0.000 1.041 140 S HN 0.890 nan 8.310 nan 0.000 0.483 141 T N 1.663 115.998 114.554 -0.365 0.000 2.923 141 T HA 0.581 4.931 4.350 -0.001 0.000 0.311 141 T C -0.574 173.968 174.700 -0.262 0.000 1.183 141 T CA -0.407 61.536 62.100 -0.261 0.000 1.020 141 T CB 1.592 70.347 68.868 -0.188 0.000 1.165 141 T HN 0.703 nan 8.240 nan 0.000 0.482 142 S N 3.180 118.738 115.700 -0.236 0.000 2.669 142 S HA 0.698 5.168 4.470 -0.001 0.000 0.270 142 S C 0.137 174.504 174.600 -0.388 0.000 1.225 142 S CA -0.726 57.290 58.200 -0.306 0.000 0.991 142 S CB 0.130 63.182 63.200 -0.247 0.000 0.987 142 S HN 0.645 nan 8.310 nan 0.000 0.552 143 L N 1.631 122.459 121.223 -0.658 0.000 2.466 143 L HA 0.609 4.949 4.340 -0.001 0.000 0.257 143 L C 1.045 177.498 176.870 -0.694 0.000 1.189 143 L CA -0.323 54.068 54.840 -0.749 0.000 0.813 143 L CB 0.514 41.897 42.059 -1.127 0.000 1.118 143 L HN 0.876 nan 8.230 nan 0.000 0.471 144 G N 0.841 109.423 108.800 -0.365 0.000 2.725 144 G HA2 0.735 4.694 3.960 -0.001 0.000 0.288 144 G HA3 0.735 4.694 3.960 -0.001 0.000 0.288 144 G C -1.413 173.512 174.900 0.041 0.000 1.399 144 G CA -0.576 44.470 45.100 -0.091 0.000 0.859 144 G HN 0.416 nan 8.290 nan 0.000 0.479 145 I N 0.789 121.424 120.570 0.109 0.000 2.447 145 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 145 I C -0.283 175.892 176.117 0.096 0.000 1.023 145 I CA -0.491 60.874 61.300 0.108 0.000 1.083 145 I CB 2.187 40.262 38.000 0.126 0.000 1.245 145 I HN 0.342 nan 8.210 nan 0.000 0.434 146 M N 8.062 127.733 119.600 0.117 0.000 2.300 146 M HA 0.727 5.207 4.480 -0.001 0.000 0.348 146 M C -1.098 175.292 176.300 0.149 0.000 1.151 146 M CA -0.512 54.877 55.300 0.150 0.000 1.046 146 M CB 1.636 34.371 32.600 0.225 0.000 1.647 146 M HN 0.527 nan 8.290 nan 0.000 0.451 147 V N 1.887 121.867 119.914 0.110 0.000 3.160 147 V HA 0.689 4.809 4.120 -0.001 0.000 0.310 147 V C -0.574 175.562 176.094 0.069 0.000 1.181 147 V CA -1.297 61.056 62.300 0.088 0.000 1.047 147 V CB 1.794 33.666 31.823 0.082 0.000 1.068 147 V HN 0.843 nan 8.190 nan 0.000 0.441 148 R N 1.635 122.166 120.500 0.052 0.000 2.594 148 R HA 0.389 4.729 4.340 -0.001 0.000 0.272 148 R C 0.436 176.761 176.300 0.042 0.000 1.074 148 R CA 0.351 56.475 56.100 0.040 0.000 1.105 148 R CB 0.916 31.233 30.300 0.028 0.000 1.008 148 R HN 1.102 nan 8.270 nan 0.000 0.472 149 T N -0.512 114.063 114.554 0.035 0.000 2.856 149 T HA 0.127 4.477 4.350 -0.001 0.000 0.306 149 T C 0.369 175.087 174.700 0.030 0.000 1.062 149 T CA -0.580 61.539 62.100 0.033 0.000 1.083 149 T CB 0.486 69.371 68.868 0.028 0.000 0.984 149 T HN 0.643 nan 8.240 nan 0.000 0.542 150 R N 0.374 120.892 120.500 0.029 0.000 3.423 150 R HA -0.147 4.193 4.340 -0.001 0.000 0.271 150 R C 0.650 176.968 176.300 0.030 0.000 1.093 150 R CA 0.512 56.628 56.100 0.026 0.000 0.730 150 R CB -2.246 28.067 30.300 0.021 0.000 1.190 150 R HN 1.130 nan 8.270 nan 0.000 0.437 151 G N -1.060 107.763 108.800 0.037 0.000 3.453 151 G HA2 0.149 4.109 3.960 -0.001 0.000 0.165 151 G HA3 0.149 4.109 3.960 -0.001 0.000 0.165 151 G C -0.553 174.382 174.900 0.058 0.000 1.220 151 G CA -0.127 45.002 45.100 0.047 0.000 1.305 151 G HN 0.077 nan 8.290 nan 0.000 0.695 152 T N 2.315 116.920 114.554 0.086 0.000 2.908 152 T HA 0.366 4.716 4.350 -0.001 0.000 0.301 152 T C -0.445 174.296 174.700 0.070 0.000 1.019 152 T CA 0.835 63.002 62.100 0.111 0.000 1.152 152 T CB 0.461 69.451 68.868 0.203 0.000 0.966 152 T HN 0.326 nan 8.240 nan 0.000 0.540 153 E N 2.639 122.863 120.200 0.039 0.000 2.199 153 E HA 0.596 4.946 4.350 -0.001 0.000 0.269 153 E C -0.793 175.805 176.600 -0.004 0.000 0.899 153 E CA -0.684 55.728 56.400 0.019 0.000 0.772 153 E CB 1.852 31.555 29.700 0.006 0.000 1.155 153 E HN 0.416 nan 8.360 nan 0.000 0.408 154 L N 1.382 122.605 121.223 -0.001 0.000 2.422 154 L HA 0.236 4.576 4.340 -0.001 0.000 0.264 154 L C 1.005 177.863 176.870 -0.020 0.000 0.984 154 L CA -0.494 54.329 54.840 -0.029 0.000 0.819 154 L CB 2.125 44.164 42.059 -0.033 0.000 1.330 154 L HN 0.620 nan 8.230 nan 0.000 0.410 155 S N 0.063 115.743 115.700 -0.033 0.000 2.461 155 S HA 0.427 4.896 4.470 -0.001 0.000 0.228 155 S C 0.726 175.324 174.600 -0.004 0.000 1.005 155 S CA 0.387 58.580 58.200 -0.012 0.000 0.942 155 S CB 0.296 63.490 63.200 -0.011 0.000 0.776 155 S HN 1.081 nan 8.310 nan 0.000 0.514 156 G N 0.779 109.551 108.800 -0.046 0.000 2.302 156 G HA2 0.143 4.102 3.960 -0.001 0.000 0.264 156 G HA3 0.143 4.102 3.960 -0.001 0.000 0.264 156 G C -0.137 174.591 174.900 -0.286 0.000 1.335 156 G CA -0.316 44.730 45.100 -0.090 0.000 0.982 156 G HN 0.293 nan 8.290 nan 0.000 0.473 157 I N 0.792 121.004 120.570 -0.597 0.000 3.001 157 I HA 0.162 4.332 4.170 -0.001 0.000 0.268 157 I C 1.658 177.381 176.117 -0.658 0.000 1.267 157 I CA 1.145 61.901 61.300 -0.906 0.000 1.472 157 I CB -0.295 36.777 38.000 -1.548 0.000 1.089 157 I HN 0.513 nan 8.210 nan 0.000 0.468 158 H N -0.712 118.229 119.070 -0.215 0.000 2.586 158 H HA 0.176 4.732 4.556 -0.001 0.000 0.273 158 H C 0.269 175.551 175.328 -0.077 0.000 0.997 158 H CA -0.205 55.761 56.048 -0.137 0.000 1.177 158 H CB -0.125 29.559 29.762 -0.130 0.000 1.471 158 H HN 0.260 nan 8.280 nan 0.000 0.538 159 D N 2.478 122.873 120.400 -0.009 0.000 2.487 159 D HA -0.039 4.600 4.640 -0.001 0.000 0.243 159 D C -1.571 174.749 176.300 0.033 0.000 1.154 159 D CA -1.321 52.660 54.000 -0.031 0.000 0.876 159 D CB 1.747 42.480 40.800 -0.111 0.000 1.161 159 D HN 0.098 nan 8.370 nan 0.000 0.478 160 P HA -0.120 nan 4.420 nan 0.000 0.221 160 P C 0.875 178.165 177.300 -0.018 0.000 1.145 160 P CA 1.175 64.323 63.100 0.081 0.000 0.795 160 P CB 0.238 31.963 31.700 0.041 0.000 0.775 161 K N -0.765 119.525 120.400 -0.183 0.000 2.280 161 K HA -0.045 4.275 4.320 -0.001 0.000 0.202 161 K C 1.682 177.997 176.600 -0.474 0.000 1.047 161 K CA 0.925 56.967 56.287 -0.408 0.000 0.942 161 K CB -0.368 31.779 32.500 -0.588 0.000 0.739 161 K HN 0.244 nan 8.250 nan 0.000 0.457 162 L N -0.598 120.367 121.223 -0.430 0.000 2.416 162 L HA 0.013 4.353 4.340 -0.001 0.000 0.216 162 L C 1.856 178.409 176.870 -0.528 0.000 1.098 162 L CA 0.421 54.851 54.840 -0.684 0.000 0.840 162 L CB -0.151 41.379 42.059 -0.883 0.000 0.981 162 L HN 0.268 nan 8.230 nan 0.000 0.462 163 H N -1.329 117.592 119.070 -0.248 0.000 2.582 163 H HA 0.157 4.713 4.556 -0.001 0.000 0.269 163 H C 0.104 175.062 175.328 -0.618 0.000 0.962 163 H CA 0.569 56.419 56.048 -0.329 0.000 1.230 163 H CB 0.664 30.277 29.762 -0.248 0.000 1.445 163 H HN 0.378 nan 8.280 nan 0.000 0.528 164 H N -0.062 118.996 119.070 -0.021 0.000 2.490 164 H HA 0.242 4.798 4.556 -0.001 0.000 0.230 164 H C -2.515 172.770 175.328 -0.071 0.000 1.417 164 H CA -1.640 54.393 56.048 -0.024 0.000 1.449 164 H CB 0.700 30.465 29.762 0.005 0.000 1.649 164 H HN 0.118 nan 8.280 nan 0.000 0.519 165 P HA 0.006 nan 4.420 nan 0.000 0.267 165 P C 0.296 177.641 177.300 0.074 0.000 1.205 165 P CA -0.033 63.082 63.100 0.025 0.000 0.765 165 P CB 0.943 32.770 31.700 0.213 0.000 0.828 166 S N 2.002 117.713 115.700 0.018 0.000 2.608 166 S HA 0.072 4.542 4.470 -0.001 0.000 0.261 166 S C 0.212 174.890 174.600 0.130 0.000 1.314 166 S CA -0.795 57.437 58.200 0.054 0.000 0.992 166 S CB 0.195 63.393 63.200 -0.003 0.000 0.935 166 S HN 0.567 nan 8.310 nan 0.000 0.564 167 Q N 0.095 119.955 119.800 0.101 0.000 2.247 167 Q HA 0.349 4.688 4.340 -0.001 0.000 0.288 167 Q C 1.284 177.356 176.000 0.120 0.000 1.079 167 Q CA 1.000 56.865 55.803 0.105 0.000 0.932 167 Q CB -0.526 28.256 28.738 0.075 0.000 1.133 167 Q HN 1.349 nan 8.270 nan 0.000 0.377 168 G N 3.719 112.591 108.800 0.119 0.000 2.176 168 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.253 168 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.253 168 G C -0.288 174.677 174.900 0.108 0.000 0.979 168 G CA 0.052 45.209 45.100 0.094 0.000 0.641 168 G HN 0.646 nan 8.290 nan 0.000 0.530 169 F N 2.787 122.749 119.950 0.019 0.000 2.438 169 F HA 0.703 5.230 4.527 -0.000 0.000 0.356 169 F C 0.788 176.601 175.800 0.022 0.000 1.099 169 F CA -0.548 57.469 58.000 0.029 0.000 1.185 169 F CB 0.535 39.561 39.000 0.042 0.000 1.115 169 F HN 0.112 nan 8.300 nan 0.000 0.526 170 R N 6.877 127.061 120.500 -0.527 0.000 2.686 170 R HA 0.615 4.954 4.340 -0.001 0.000 0.286 170 R C -1.571 174.520 176.300 -0.348 0.000 0.969 170 R CA -0.846 54.966 56.100 -0.480 0.000 0.898 170 R CB 2.088 32.020 30.300 -0.614 0.000 1.183 170 R HN 0.684 nan 8.270 nan 0.000 0.456 171 F N -1.402 118.345 119.950 -0.337 0.000 2.645 171 F HA 0.904 5.431 4.527 -0.001 0.000 0.310 171 F C -0.440 175.385 175.800 0.041 0.000 1.102 171 F CA -0.986 56.928 58.000 -0.144 0.000 0.952 171 F CB 2.055 40.995 39.000 -0.100 0.000 1.326 171 F HN 0.625 nan 8.300 nan 0.000 0.456 172 G N -0.135 108.796 108.800 0.218 0.000 2.645 172 G HA2 0.559 4.518 3.960 -0.001 0.000 0.292 172 G HA3 0.559 4.518 3.960 -0.001 0.000 0.292 172 G C -1.985 173.113 174.900 0.330 0.000 1.415 172 G CA -0.273 44.947 45.100 0.200 0.000 0.785 172 G HN 0.951 nan 8.290 nan 0.000 0.483 173 T N -2.004 112.711 114.554 0.269 0.000 2.591 173 T HA 0.631 4.980 4.350 -0.001 0.000 0.274 173 T C -1.137 173.717 174.700 0.257 0.000 0.945 173 T CA -0.271 61.957 62.100 0.214 0.000 1.087 173 T CB 1.407 70.364 68.868 0.149 0.000 1.416 173 T HN 0.662 nan 8.240 nan 0.000 0.514 174 V N 2.458 122.482 119.914 0.184 0.000 2.427 174 V HA 0.392 4.512 4.120 -0.001 0.000 0.286 174 V C -0.270 175.940 176.094 0.194 0.000 1.034 174 V CA -0.992 61.383 62.300 0.125 0.000 0.893 174 V CB 1.119 33.054 31.823 0.186 0.000 0.982 174 V HN 0.677 nan 8.190 nan 0.000 0.452 175 W N 3.132 124.518 121.300 0.143 0.000 2.257 175 W HA 0.165 4.825 4.660 -0.001 0.000 0.337 175 W C 1.223 177.821 176.519 0.131 0.000 1.321 175 W CA -0.215 57.198 57.345 0.115 0.000 1.267 175 W CB -0.756 28.741 29.460 0.062 0.000 1.187 175 W HN 0.858 nan 8.180 nan 0.000 0.565 176 E N -0.521 119.892 120.200 0.355 0.000 2.791 176 E HA -0.209 4.140 4.350 -0.001 0.000 0.271 176 E C 0.332 177.115 176.600 0.305 0.000 1.044 176 E CA 0.835 57.396 56.400 0.270 0.000 0.814 176 E CB -1.501 28.338 29.700 0.231 0.000 1.400 176 E HN 0.368 nan 8.360 nan 0.000 0.423 177 S N -1.568 114.302 115.700 0.283 0.000 2.713 177 S HA 0.470 4.939 4.470 -0.001 0.000 0.283 177 S C 0.999 175.693 174.600 0.157 0.000 1.161 177 S CA -0.183 58.152 58.200 0.225 0.000 0.999 177 S CB 2.009 65.305 63.200 0.161 0.000 1.039 177 S HN 0.075 nan 8.310 nan 0.000 0.548 178 S N 0.336 116.074 115.700 0.063 0.000 2.428 178 S HA -0.008 4.461 4.470 -0.001 0.000 0.230 178 S C 1.999 176.652 174.600 0.089 0.000 1.014 178 S CA 0.999 59.240 58.200 0.069 0.000 0.957 178 S CB -1.160 62.031 63.200 -0.015 0.000 0.784 178 S HN 0.897 nan 8.310 nan 0.000 0.499 179 A N 1.240 124.091 122.820 0.052 0.000 1.883 179 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 179 A C 2.044 179.756 177.584 0.213 0.000 1.186 179 A CA 1.867 53.963 52.037 0.099 0.000 0.624 179 A CB -0.895 18.117 19.000 0.021 0.000 0.822 179 A HN 0.723 nan 8.150 nan 0.000 0.444 180 E N -0.233 120.081 120.200 0.190 0.000 2.077 180 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 180 E C 2.140 178.827 176.600 0.144 0.000 0.989 180 E CA 1.007 57.537 56.400 0.216 0.000 0.800 180 E CB -0.263 29.584 29.700 0.245 0.000 0.746 180 E HN 0.533 nan 8.360 nan 0.000 0.452 181 A N 0.411 123.313 122.820 0.137 0.000 1.940 181 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 181 A C 2.044 179.687 177.584 0.099 0.000 1.176 181 A CA 1.588 53.679 52.037 0.090 0.000 0.631 181 A CB -0.940 18.139 19.000 0.131 0.000 0.814 181 A HN 0.611 nan 8.150 nan 0.000 0.446 182 Y N 0.589 120.928 120.300 0.065 0.000 2.145 182 Y HA -0.188 4.362 4.550 -0.001 0.000 0.286 182 Y C 2.005 177.979 175.900 0.124 0.000 1.145 182 Y CA 1.584 59.736 58.100 0.085 0.000 1.148 182 Y CB -0.128 38.402 38.460 0.118 0.000 0.981 182 Y HN 0.230 nan 8.280 nan 0.000 0.507 183 I N 0.809 121.457 120.570 0.131 0.000 2.179 183 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 183 I C 2.178 178.299 176.117 0.007 0.000 1.088 183 I CA 1.637 63.026 61.300 0.148 0.000 1.357 183 I CB -1.216 36.980 38.000 0.327 0.000 1.051 183 I HN 0.289 nan 8.210 nan 0.000 0.409 184 K N 0.717 121.039 120.400 -0.129 0.000 2.097 184 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 184 K C 2.146 178.638 176.600 -0.181 0.000 1.049 184 K CA 1.564 57.670 56.287 -0.302 0.000 0.933 184 K CB -0.142 32.071 32.500 -0.478 0.000 0.717 184 K HN 0.315 nan 8.250 nan 0.000 0.442 185 A N 0.146 122.856 122.820 -0.184 0.000 1.975 185 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 185 A C 1.979 179.396 177.584 -0.278 0.000 1.170 185 A CA 1.244 53.170 52.037 -0.185 0.000 0.656 185 A CB 0.038 18.954 19.000 -0.141 0.000 0.821 185 A HN 0.116 nan 8.150 nan 0.000 0.449 186 S N -1.752 113.667 115.700 -0.469 0.000 2.497 186 S HA 0.308 4.778 4.470 -0.001 0.000 0.221 186 S C -0.281 173.742 174.600 -0.962 0.000 1.037 186 S CA 0.136 57.853 58.200 -0.805 0.000 0.920 186 S CB 0.041 62.462 63.200 -1.300 0.000 0.800 186 S HN 0.411 nan 8.310 nan 0.000 0.505 187 F N 1.057 120.940 119.950 -0.112 0.000 2.708 187 F HA 0.392 4.919 4.527 -0.001 0.000 0.344 187 F C -2.413 173.416 175.800 0.048 0.000 1.447 187 F CA -2.217 55.786 58.000 0.004 0.000 1.140 187 F CB 1.101 40.115 39.000 0.025 0.000 1.657 187 F HN -0.058 nan 8.300 nan 0.000 0.598 188 P HA -0.148 nan 4.420 nan 0.000 0.216 188 P C 1.322 178.738 177.300 0.194 0.000 1.150 188 P CA 1.437 64.618 63.100 0.136 0.000 0.837 188 P CB 0.498 32.235 31.700 0.061 0.000 0.786 189 E N -1.073 119.243 120.200 0.194 0.000 2.106 189 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 189 E C 2.052 178.813 176.600 0.268 0.000 0.984 189 E CA 0.865 57.383 56.400 0.197 0.000 0.806 189 E CB -0.846 28.961 29.700 0.178 0.000 0.750 189 E HN 0.206 nan 8.360 nan 0.000 0.458 190 M N -0.443 119.311 119.600 0.256 0.000 2.132 190 M HA -0.202 4.278 4.480 -0.001 0.000 0.263 190 M C 2.098 178.531 176.300 0.222 0.000 1.065 190 M CA 1.745 57.180 55.300 0.225 0.000 1.122 190 M CB -0.126 32.542 32.600 0.112 0.000 1.365 190 M HN 0.203 nan 8.290 nan 0.000 0.411 191 H N 0.484 119.641 119.070 0.144 0.000 2.390 191 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 191 H C 1.797 177.161 175.328 0.059 0.000 1.106 191 H CA 2.415 58.521 56.048 0.097 0.000 1.297 191 H CB -0.236 29.579 29.762 0.088 0.000 1.375 191 H HN 0.506 nan 8.280 nan 0.000 0.509 192 A N -0.319 122.507 122.820 0.009 0.000 1.940 192 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 192 A C 2.012 179.488 177.584 -0.181 0.000 1.176 192 A CA 1.983 53.951 52.037 -0.115 0.000 0.631 192 A CB -0.798 18.161 19.000 -0.069 0.000 0.814 192 A HN 0.687 nan 8.150 nan 0.000 0.446 193 H N -1.250 117.749 119.070 -0.119 0.000 2.395 193 H HA 0.102 4.657 4.556 -0.001 0.000 0.299 193 H C 2.080 177.292 175.328 -0.194 0.000 1.070 193 H CA 1.804 57.769 56.048 -0.137 0.000 1.356 193 H CB -0.160 29.499 29.762 -0.173 0.000 1.401 193 H HN 0.440 nan 8.280 nan 0.000 0.524 194 M N 0.200 119.688 119.600 -0.186 0.000 2.236 194 M HA -0.042 4.438 4.480 -0.001 0.000 0.266 194 M C 2.081 178.320 176.300 -0.102 0.000 1.070 194 M CA 1.040 56.215 55.300 -0.209 0.000 1.137 194 M CB 0.041 32.541 32.600 -0.167 0.000 1.378 194 M HN 0.271 nan 8.290 nan 0.000 0.426 195 R N 1.587 121.940 120.500 -0.244 0.000 2.285 195 R HA -0.102 4.237 4.340 -0.001 0.000 0.213 195 R C 1.589 177.840 176.300 -0.082 0.000 1.068 195 R CA 1.040 57.031 56.100 -0.183 0.000 1.004 195 R CB -0.605 29.443 30.300 -0.420 0.000 0.873 195 R HN 0.480 nan 8.270 nan 0.000 0.467 196 R N -0.500 119.889 120.500 -0.185 0.000 2.334 196 R HA 0.118 4.457 4.340 -0.001 0.000 0.216 196 R C 0.161 176.160 176.300 -0.502 0.000 0.905 196 R CA 0.216 56.118 56.100 -0.331 0.000 1.064 196 R CB 0.099 30.122 30.300 -0.462 0.000 1.046 196 R HN 0.370 nan 8.270 nan 0.000 0.508 197 H N -0.081 118.997 119.070 0.014 0.000 2.885 197 H HA 0.368 4.924 4.556 -0.001 0.000 0.254 197 H C -0.286 175.045 175.328 0.004 0.000 1.185 197 H CA -0.359 55.685 56.048 -0.007 0.000 1.029 197 H CB 1.005 30.721 29.762 -0.077 0.000 1.743 197 H HN 0.022 nan 8.280 nan 0.000 0.632 198 S N 0.522 116.307 115.700 0.142 0.000 2.713 198 S HA 0.762 5.231 4.470 -0.001 0.000 0.277 198 S C 0.378 174.712 174.600 -0.442 0.000 1.168 198 S CA -0.414 57.785 58.200 -0.001 0.000 0.994 198 S CB 1.879 65.163 63.200 0.140 0.000 1.054 198 S HN 0.459 nan 8.310 nan 0.000 0.555 199 A N 0.990 123.306 122.820 -0.839 0.000 2.515 199 A HA 0.740 5.059 4.320 -0.001 0.000 0.296 199 A C -2.429 174.350 177.584 -1.341 0.000 1.094 199 A CA -1.535 49.875 52.037 -1.045 0.000 0.718 199 A CB 0.986 19.710 19.000 -0.460 0.000 1.307 199 A HN 0.504 nan 8.150 nan 0.000 0.408 200 P HA 0.048 nan 4.420 nan 0.000 0.227 200 P C 0.517 177.695 177.300 -0.202 0.000 1.161 200 P CA 1.534 64.293 63.100 -0.567 0.000 0.788 200 P CB 0.141 31.587 31.700 -0.422 0.000 0.822 201 T N -6.341 108.125 114.554 -0.146 0.000 2.821 201 T HA 0.337 4.687 4.350 -0.001 0.000 0.306 201 T C 0.903 175.668 174.700 0.108 0.000 1.313 201 T CA -0.375 61.755 62.100 0.049 0.000 1.012 201 T CB 0.933 69.879 68.868 0.131 0.000 1.298 201 T HN -0.327 nan 8.240 nan 0.000 0.502 202 T N 1.942 116.589 114.554 0.155 0.000 2.652 202 T HA 0.017 4.367 4.350 -0.001 0.000 0.267 202 T C -1.049 173.701 174.700 0.082 0.000 1.039 202 T CA 2.031 64.284 62.100 0.255 0.000 1.153 202 T CB -1.462 67.545 68.868 0.232 0.000 0.863 202 T HN 0.543 nan 8.240 nan 0.000 0.428 203 P HA -0.084 nan 4.420 nan 0.000 0.218 203 P C 0.914 178.103 177.300 -0.186 0.000 1.148 203 P CA 1.248 64.288 63.100 -0.100 0.000 0.822 203 P CB -0.100 31.509 31.700 -0.152 0.000 0.784 204 H N -1.314 117.645 119.070 -0.186 0.000 2.387 204 H HA -0.029 4.526 4.556 -0.001 0.000 0.299 204 H C 2.218 177.324 175.328 -0.371 0.000 1.090 204 H CA 1.950 57.856 56.048 -0.236 0.000 1.332 204 H CB -0.879 28.738 29.762 -0.242 0.000 1.386 204 H HN 0.123 nan 8.280 nan 0.000 0.516 205 G N -0.220 108.315 108.800 -0.442 0.000 2.402 205 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 205 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 205 G C 1.792 176.045 174.900 -1.079 0.000 1.162 205 G CA 1.004 45.431 45.100 -1.122 0.000 0.777 205 G HN 0.273 nan 8.290 nan 0.000 0.539 206 V N 1.743 121.220 119.914 -0.728 0.000 2.343 206 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 206 V C 3.333 179.294 176.094 -0.223 0.000 1.051 206 V CA 1.923 64.030 62.300 -0.322 0.000 1.036 206 V CB -0.885 30.886 31.823 -0.088 0.000 0.654 206 V HN 0.462 nan 8.190 nan 0.000 0.451 207 A N -0.507 122.184 122.820 -0.215 0.000 2.024 207 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 207 A C 2.174 179.676 177.584 -0.136 0.000 1.164 207 A CA 2.225 54.170 52.037 -0.153 0.000 0.643 207 A CB -0.537 18.367 19.000 -0.160 0.000 0.806 207 A HN 0.556 nan 8.150 nan 0.000 0.451 208 M N -0.887 118.602 119.600 -0.184 0.000 2.419 208 M HA 0.069 4.549 4.480 -0.001 0.000 0.264 208 M C 1.656 177.889 176.300 -0.112 0.000 1.082 208 M CA 0.764 55.980 55.300 -0.139 0.000 1.119 208 M CB -0.224 32.279 32.600 -0.161 0.000 1.398 208 M HN 0.328 nan 8.290 nan 0.000 0.453 209 L N -0.471 120.680 121.223 -0.121 0.000 2.240 209 L HA -0.065 4.275 4.340 -0.001 0.000 0.211 209 L C 2.327 179.171 176.870 -0.044 0.000 1.106 209 L CA 1.251 56.052 54.840 -0.065 0.000 0.793 209 L CB -0.528 41.511 42.059 -0.033 0.000 0.927 209 L HN 0.415 nan 8.230 nan 0.000 0.446 210 T N -4.646 109.877 114.554 -0.052 0.000 3.054 210 T HA 0.125 4.474 4.350 -0.001 0.000 0.255 210 T C 0.904 175.584 174.700 -0.033 0.000 1.035 210 T CA 0.032 62.111 62.100 -0.035 0.000 0.941 210 T CB -0.067 68.780 68.868 -0.033 0.000 1.026 210 T HN 0.216 nan 8.240 nan 0.000 0.533 211 S N 1.310 116.986 115.700 -0.041 0.000 2.596 211 S HA 0.343 4.812 4.470 -0.001 0.000 0.260 211 S C -0.435 174.153 174.600 -0.020 0.000 1.336 211 S CA -0.612 57.569 58.200 -0.031 0.000 0.993 211 S CB 0.689 63.869 63.200 -0.033 0.000 0.923 211 S HN 0.290 nan 8.310 nan 0.000 0.567 212 D N 1.394 121.785 120.400 -0.014 0.000 2.453 212 D HA 0.554 5.194 4.640 -0.001 0.000 0.238 212 D C -2.339 173.959 176.300 -0.004 0.000 1.088 212 D CA -1.597 52.398 54.000 -0.008 0.000 0.854 212 D CB 0.630 41.427 40.800 -0.005 0.000 1.076 212 D HN 0.398 nan 8.370 nan 0.000 0.533 213 P HA 0.421 nan 4.420 nan 0.000 0.276 213 P C -2.688 174.606 177.300 -0.011 0.000 1.261 213 P CA -1.350 61.748 63.100 -0.004 0.000 0.800 213 P CB -0.007 31.693 31.700 0.001 0.000 1.066 214 P HA 0.081 nan 4.420 nan 0.000 0.269 214 P C 0.387 177.667 177.300 -0.034 0.000 1.209 214 P CA 0.121 63.203 63.100 -0.030 0.000 0.776 214 P CB 0.461 32.142 31.700 -0.032 0.000 0.876 215 K N 1.281 121.656 120.400 -0.042 0.000 2.353 215 K HA 0.277 4.596 4.320 -0.001 0.000 0.195 215 K C 0.277 176.837 176.600 -0.065 0.000 1.031 215 K CA 0.316 56.584 56.287 -0.032 0.000 1.079 215 K CB 0.295 32.792 32.500 -0.005 0.000 0.857 215 K HN 0.449 nan 8.250 nan 0.000 0.535 216 L N 0.116 121.285 121.223 -0.091 0.000 2.388 216 L HA 0.308 4.647 4.340 -0.001 0.000 0.264 216 L C 0.267 177.048 176.870 -0.148 0.000 0.998 216 L CA -0.539 54.226 54.840 -0.125 0.000 0.817 216 L CB 2.111 44.130 42.059 -0.066 0.000 1.338 216 L HN -0.123 nan 8.230 nan 0.000 0.414 217 N N 0.409 118.945 118.700 -0.273 0.000 2.368 217 N HA 0.301 5.040 4.740 -0.001 0.000 0.178 217 N C -0.289 175.130 175.510 -0.152 0.000 1.076 217 N CA 0.207 53.090 53.050 -0.279 0.000 0.889 217 N CB 0.869 38.970 38.487 -0.644 0.000 1.040 217 N HN 0.608 nan 8.380 nan 0.000 0.463 218 A N 0.072 122.830 122.820 -0.103 0.000 2.549 218 A HA 0.633 4.952 4.320 -0.001 0.000 0.297 218 A C -2.041 175.688 177.584 0.241 0.000 1.061 218 A CA -0.531 51.554 52.037 0.080 0.000 0.690 218 A CB 1.072 20.113 19.000 0.069 0.000 1.287 218 A HN 0.071 nan 8.150 nan 0.000 0.402 219 F N 2.200 122.192 119.950 0.071 0.000 2.539 219 F HA 0.731 5.257 4.527 -0.001 0.000 0.318 219 F C -1.221 174.651 175.800 0.120 0.000 1.135 219 F CA -1.297 56.756 58.000 0.088 0.000 0.915 219 F CB 1.177 40.206 39.000 0.049 0.000 1.176 219 F HN 0.466 nan 8.300 nan 0.000 0.440 220 I N 7.662 128.081 120.570 -0.252 0.000 2.354 220 I HA 0.537 4.707 4.170 -0.001 0.000 0.292 220 I C -0.528 175.278 176.117 -0.519 0.000 0.989 220 I CA -0.545 60.634 61.300 -0.202 0.000 1.188 220 I CB 1.699 39.767 38.000 0.113 0.000 1.342 220 I HN 0.692 nan 8.210 nan 0.000 0.457 221 M N 4.658 124.003 119.600 -0.426 0.000 2.895 221 M HA 0.326 4.806 4.480 -0.001 0.000 0.271 221 M C -1.896 174.271 176.300 -0.222 0.000 1.174 221 M CA -0.641 54.440 55.300 -0.365 0.000 0.816 221 M CB 1.387 33.663 32.600 -0.540 0.000 1.647 221 M HN 0.293 nan 8.290 nan 0.000 0.506 222 D N 2.109 122.418 120.400 -0.151 0.000 2.583 222 D HA 0.017 4.657 4.640 -0.001 0.000 0.232 222 D C 0.649 176.921 176.300 -0.047 0.000 1.128 222 D CA 0.513 54.451 54.000 -0.104 0.000 0.859 222 D CB 0.617 41.417 40.800 -0.001 0.000 1.169 222 D HN 0.571 nan 8.370 nan 0.000 0.481 223 K N 1.512 121.869 120.400 -0.071 0.000 2.097 223 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 223 K C 1.839 178.511 176.600 0.121 0.000 1.049 223 K CA 1.289 57.576 56.287 -0.001 0.000 0.933 223 K CB 0.068 32.541 32.500 -0.045 0.000 0.717 223 K HN 0.451 nan 8.250 nan 0.000 0.442 224 S N 0.932 116.734 115.700 0.171 0.000 2.374 224 S HA -0.202 4.268 4.470 -0.001 0.000 0.227 224 S C 1.944 176.817 174.600 0.454 0.000 1.037 224 S CA 1.437 59.856 58.200 0.364 0.000 1.024 224 S CB -0.647 62.815 63.200 0.436 0.000 0.861 224 S HN 0.324 nan 8.310 nan 0.000 0.456 225 L N 0.546 121.962 121.223 0.321 0.000 2.095 225 L HA 0.118 4.457 4.340 -0.001 0.000 0.204 225 L C 2.676 179.721 176.870 0.291 0.000 1.080 225 L CA 0.748 55.770 54.840 0.303 0.000 0.759 225 L CB -0.624 41.553 42.059 0.197 0.000 0.914 225 L HN 0.271 nan 8.230 nan 0.000 0.439 226 L N -0.229 121.121 121.223 0.211 0.000 2.046 226 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 226 L C 2.232 179.235 176.870 0.221 0.000 1.077 226 L CA 1.077 56.036 54.840 0.199 0.000 0.747 226 L CB -0.671 41.460 42.059 0.119 0.000 0.896 226 L HN 0.281 nan 8.230 nan 0.000 0.432 227 D N -0.759 119.792 120.400 0.252 0.000 2.117 227 D HA -0.238 4.402 4.640 -0.001 0.000 0.197 227 D C 1.920 178.413 176.300 0.322 0.000 0.987 227 D CA 1.284 55.442 54.000 0.263 0.000 0.829 227 D CB -0.210 40.758 40.800 0.281 0.000 0.961 227 D HN 0.293 nan 8.370 nan 0.000 0.460 228 Y N 1.863 122.346 120.300 0.305 0.000 2.145 228 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 228 Y C 2.129 178.115 175.900 0.145 0.000 1.145 228 Y CA 1.492 59.712 58.100 0.200 0.000 1.148 228 Y CB 0.103 38.602 38.460 0.066 0.000 0.981 228 Y HN -0.113 nan 8.280 nan 0.000 0.507 229 E N -0.540 119.778 120.200 0.198 0.000 2.153 229 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 229 E C 2.416 179.034 176.600 0.031 0.000 0.988 229 E CA 1.295 57.753 56.400 0.096 0.000 0.811 229 E CB -0.437 29.365 29.700 0.170 0.000 0.746 229 E HN 0.398 nan 8.360 nan 0.000 0.466 230 V N 1.921 121.876 119.914 0.069 0.000 2.287 230 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 230 V C 2.652 178.745 176.094 -0.001 0.000 1.053 230 V CA 2.145 64.474 62.300 0.049 0.000 1.027 230 V CB -0.741 31.129 31.823 0.078 0.000 0.646 230 V HN 0.351 nan 8.190 nan 0.000 0.447 231 S N 0.806 116.482 115.700 -0.040 0.000 2.447 231 S HA -0.086 4.383 4.470 -0.001 0.000 0.233 231 S C 1.724 176.244 174.600 -0.133 0.000 1.006 231 S CA 1.521 59.676 58.200 -0.075 0.000 0.957 231 S CB -0.619 62.536 63.200 -0.074 0.000 0.773 231 S HN 0.786 nan 8.310 nan 0.000 0.507 232 I N -1.448 119.006 120.570 -0.193 0.000 3.956 232 I HA 0.326 4.495 4.170 -0.001 0.000 0.333 232 I C 0.241 176.325 176.117 -0.055 0.000 1.302 232 I CA -0.489 60.725 61.300 -0.144 0.000 1.122 232 I CB -0.137 37.742 38.000 -0.200 0.000 1.013 232 I HN 0.031 nan 8.210 nan 0.000 0.405 233 D N 2.559 122.938 120.400 -0.035 0.000 2.458 233 D HA 0.057 4.696 4.640 -0.001 0.000 0.243 233 D C 1.270 177.566 176.300 -0.007 0.000 1.146 233 D CA 0.591 54.585 54.000 -0.009 0.000 0.877 233 D CB 1.917 42.719 40.800 0.003 0.000 1.176 233 D HN 0.378 nan 8.370 nan 0.000 0.461 234 A N 4.098 126.916 122.820 -0.003 0.000 2.121 234 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 234 A C 1.242 178.826 177.584 0.001 0.000 1.154 234 A CA 0.967 53.004 52.037 -0.001 0.000 0.679 234 A CB 0.197 19.198 19.000 0.001 0.000 0.795 234 A HN 0.608 nan 8.150 nan 0.000 0.458 235 D N -2.010 118.391 120.400 0.002 0.000 2.433 235 D HA 0.153 4.792 4.640 -0.001 0.000 0.211 235 D C 0.273 176.578 176.300 0.007 0.000 1.114 235 D CA 0.356 54.359 54.000 0.005 0.000 0.837 235 D CB -0.148 40.656 40.800 0.005 0.000 0.984 235 D HN 0.306 nan 8.370 nan 0.000 0.505 236 C N 1.941 121.245 119.300 0.007 0.000 4.028 236 C HA -0.167 4.293 4.460 -0.001 0.000 0.300 236 C C 1.624 176.624 174.990 0.017 0.000 1.399 236 C CA 0.851 59.876 59.018 0.012 0.000 2.051 236 C CB -2.354 25.393 27.740 0.012 0.000 1.318 236 C HN 0.497 nan 8.230 nan 0.000 0.696 237 K N -0.853 119.557 120.400 0.017 0.000 2.372 237 K HA 0.458 4.778 4.320 -0.001 0.000 0.200 237 K C 0.135 176.752 176.600 0.027 0.000 1.022 237 K CA 0.003 56.302 56.287 0.020 0.000 1.125 237 K CB 0.421 32.930 32.500 0.014 0.000 0.855 237 K HN 0.611 nan 8.250 nan 0.000 0.524 238 L N 1.568 122.811 121.223 0.033 0.000 2.330 238 L HA 0.594 4.934 4.340 -0.001 0.000 0.271 238 L C -0.971 175.931 176.870 0.054 0.000 1.013 238 L CA -1.471 53.398 54.840 0.048 0.000 0.816 238 L CB 1.676 43.769 42.059 0.057 0.000 1.287 238 L HN 0.057 nan 8.230 nan 0.000 0.435 239 L N 1.179 122.440 121.223 0.064 0.000 2.466 239 L HA 0.615 4.955 4.340 -0.001 0.000 0.258 239 L C -0.392 176.523 176.870 0.075 0.000 0.973 239 L CA 0.019 54.897 54.840 0.063 0.000 0.826 239 L CB 2.583 44.674 42.059 0.053 0.000 1.372 239 L HN 0.691 nan 8.230 nan 0.000 0.409 240 T N 1.404 116.002 114.554 0.073 0.000 2.875 240 T HA 0.781 5.130 4.350 -0.001 0.000 0.284 240 T C -0.202 174.537 174.700 0.065 0.000 0.995 240 T CA -0.202 61.943 62.100 0.075 0.000 1.060 240 T CB 1.364 70.277 68.868 0.074 0.000 0.967 240 T HN 1.042 nan 8.240 nan 0.000 0.476 241 V N -1.408 118.547 119.914 0.069 0.000 3.130 241 V HA 1.009 5.129 4.120 -0.001 0.000 0.310 241 V C 0.357 176.493 176.094 0.069 0.000 1.158 241 V CA -0.196 62.140 62.300 0.060 0.000 1.029 241 V CB 0.860 32.714 31.823 0.052 0.000 1.057 241 V HN 1.891 nan 8.190 nan 0.000 0.436 242 G N 1.558 110.392 108.800 0.056 0.000 2.781 242 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.683 242 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.683 242 G C -0.657 174.296 174.900 0.088 0.000 1.390 242 G CA -0.235 44.902 45.100 0.062 0.000 0.850 242 G HN 1.167 nan 8.290 nan 0.000 0.557 243 K N 1.321 121.778 120.400 0.096 0.000 2.270 243 K HA 0.424 4.743 4.320 -0.001 0.000 0.276 243 K C -2.023 174.697 176.600 0.200 0.000 1.023 243 K CA -1.063 55.292 56.287 0.114 0.000 0.955 243 K CB 0.479 33.040 32.500 0.102 0.000 0.975 243 K HN 0.333 nan 8.250 nan 0.000 0.471 244 P HA -0.037 nan 4.420 nan 0.000 0.267 244 P C -1.033 176.413 177.300 0.244 0.000 1.201 244 P CA 0.186 63.356 63.100 0.116 0.000 0.775 244 P CB 0.249 31.953 31.700 0.006 0.000 0.854 245 F N -2.087 117.827 119.950 -0.059 0.000 2.668 245 F HA 0.691 5.218 4.527 -0.001 0.000 0.309 245 F C -0.488 175.183 175.800 -0.215 0.000 1.117 245 F CA -1.409 56.544 58.000 -0.078 0.000 0.951 245 F CB 0.801 39.792 39.000 -0.015 0.000 1.323 245 F HN 0.494 nan 8.300 nan 0.000 0.451 246 A N 1.855 124.543 122.820 -0.219 0.000 2.519 246 A HA -0.201 4.119 4.320 -0.001 0.000 0.297 246 A C -0.342 177.013 177.584 -0.381 0.000 1.472 246 A CA 0.643 52.380 52.037 -0.500 0.000 0.739 246 A CB -2.671 15.624 19.000 -1.175 0.000 1.096 246 A HN 0.786 nan 8.150 nan 0.000 0.414 247 I N 0.277 120.703 120.570 -0.240 0.000 2.618 247 I HA 0.253 4.423 4.170 -0.001 0.000 0.284 247 I C 0.871 176.863 176.117 -0.209 0.000 1.146 247 I CA 0.973 62.140 61.300 -0.221 0.000 1.425 247 I CB 0.445 38.346 38.000 -0.166 0.000 1.383 247 I HN 0.557 nan 8.210 nan 0.000 0.562 248 E N 3.577 123.635 120.200 -0.236 0.000 2.383 248 E HA 0.535 4.885 4.350 -0.001 0.000 0.275 248 E C -0.471 175.965 176.600 -0.273 0.000 0.918 248 E CA -0.928 55.335 56.400 -0.228 0.000 0.764 248 E CB 2.069 31.642 29.700 -0.211 0.000 1.252 248 E HN 0.672 nan 8.360 nan 0.000 0.449 249 G N 0.595 109.235 108.800 -0.267 0.000 2.451 249 G HA2 0.394 4.353 3.960 -0.001 0.000 0.303 249 G HA3 0.394 4.353 3.960 -0.001 0.000 0.303 249 G C -1.169 173.574 174.900 -0.263 0.000 1.166 249 G CA -0.222 44.701 45.100 -0.295 0.000 0.884 249 G HN 0.206 nan 8.290 nan 0.000 0.514 250 Y N -0.121 119.898 120.300 -0.469 0.000 2.323 250 Y HA 0.638 5.188 4.550 -0.001 0.000 0.331 250 Y C 0.856 176.316 175.900 -0.733 0.000 1.092 250 Y CA -1.194 56.512 58.100 -0.657 0.000 1.150 250 Y CB 1.732 39.619 38.460 -0.956 0.000 1.200 250 Y HN 0.690 nan 8.280 nan 0.000 0.472 251 G N 2.226 110.917 108.800 -0.182 0.000 2.680 251 G HA2 0.620 4.580 3.960 -0.001 0.000 0.290 251 G HA3 0.620 4.580 3.960 -0.001 0.000 0.290 251 G C -1.302 173.905 174.900 0.511 0.000 1.355 251 G CA -1.030 44.161 45.100 0.152 0.000 0.903 251 G HN 0.508 nan 8.290 nan 0.000 0.474 252 I N 1.071 121.972 120.570 0.551 0.000 2.496 252 I HA 0.352 4.522 4.170 -0.001 0.000 0.285 252 I C 1.136 177.446 176.117 0.322 0.000 1.080 252 I CA -0.133 61.427 61.300 0.433 0.000 1.404 252 I CB 1.145 39.325 38.000 0.299 0.000 1.403 252 I HN 0.462 nan 8.210 nan 0.000 0.539 253 G N 6.677 115.652 108.800 0.292 0.000 2.367 253 G HA2 0.684 4.644 3.960 -0.001 0.000 0.314 253 G HA3 0.684 4.644 3.960 -0.001 0.000 0.314 253 G C -0.949 173.908 174.900 -0.071 0.000 1.130 253 G CA -0.318 44.727 45.100 -0.092 0.000 0.864 253 G HN 0.374 nan 8.290 nan 0.000 0.486 254 L N 2.132 123.229 121.223 -0.209 0.000 2.415 254 L HA 0.522 4.861 4.340 -0.001 0.000 0.256 254 L C -2.234 174.540 176.870 -0.161 0.000 1.010 254 L CA -1.874 52.894 54.840 -0.119 0.000 0.826 254 L CB 2.951 44.967 42.059 -0.071 0.000 1.405 254 L HN 0.316 nan 8.230 nan 0.000 0.410 255 P HA 0.044 nan 4.420 nan 0.000 0.269 255 P C -1.146 176.092 177.300 -0.105 0.000 1.215 255 P CA -0.325 62.708 63.100 -0.111 0.000 0.780 255 P CB 0.477 32.130 31.700 -0.078 0.000 0.898 256 Q N 1.637 121.373 119.800 -0.106 0.000 2.361 256 Q HA 0.014 4.354 4.340 -0.001 0.000 0.276 256 Q C 0.450 176.418 176.000 -0.053 0.000 1.022 256 Q CA 0.336 56.088 55.803 -0.085 0.000 0.898 256 Q CB -0.105 28.585 28.738 -0.079 0.000 1.246 256 Q HN 0.434 nan 8.270 nan 0.000 0.410 257 N N 0.139 118.814 118.700 -0.041 0.000 2.776 257 N HA -0.166 4.574 4.740 -0.001 0.000 0.250 257 N C -0.659 174.840 175.510 -0.018 0.000 1.112 257 N CA 1.077 54.113 53.050 -0.023 0.000 0.733 257 N CB -1.382 37.094 38.487 -0.018 0.000 1.097 257 N HN 0.526 nan 8.380 nan 0.000 0.558 258 S N 0.696 116.382 115.700 -0.023 0.000 2.549 258 S HA 0.336 4.806 4.470 -0.001 0.000 0.279 258 S C -1.224 173.374 174.600 -0.004 0.000 1.321 258 S CA -0.921 57.272 58.200 -0.012 0.000 1.054 258 S CB 1.076 64.266 63.200 -0.017 0.000 0.899 258 S HN -0.012 nan 8.310 nan 0.000 0.497 259 P HA 0.119 nan 4.420 nan 0.000 0.242 259 P C 0.633 177.937 177.300 0.007 0.000 1.197 259 P CA 0.490 63.593 63.100 0.006 0.000 0.765 259 P CB 0.056 31.760 31.700 0.007 0.000 0.936 260 L N -2.004 119.216 121.223 -0.004 0.000 2.408 260 L HA 0.006 4.346 4.340 -0.001 0.000 0.215 260 L C 2.052 178.935 176.870 0.022 0.000 1.081 260 L CA 0.830 55.664 54.840 -0.009 0.000 0.840 260 L CB -0.984 41.035 42.059 -0.066 0.000 1.002 260 L HN -0.049 nan 8.230 nan 0.000 0.468 261 T N -0.115 114.451 114.554 0.019 0.000 2.652 261 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 261 T C 2.131 176.866 174.700 0.057 0.000 1.039 261 T CA 1.891 64.012 62.100 0.036 0.000 1.153 261 T CB -0.323 68.556 68.868 0.018 0.000 0.863 261 T HN 0.511 nan 8.240 nan 0.000 0.428 262 S N 2.731 118.458 115.700 0.046 0.000 2.365 262 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 262 S C 2.011 176.653 174.600 0.070 0.000 1.039 262 S CA 1.274 59.502 58.200 0.047 0.000 1.033 262 S CB -0.696 62.524 63.200 0.034 0.000 0.887 262 S HN 0.367 nan 8.310 nan 0.000 0.447 263 N N 2.055 120.813 118.700 0.097 0.000 2.120 263 N HA 0.061 4.801 4.740 -0.001 0.000 0.188 263 N C 1.811 177.466 175.510 0.243 0.000 1.024 263 N CA 1.341 54.493 53.050 0.170 0.000 0.852 263 N CB -0.714 37.884 38.487 0.185 0.000 1.003 263 N HN 0.420 nan 8.380 nan 0.000 0.424 264 L N 0.531 121.867 121.223 0.188 0.000 2.042 264 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 264 L C 2.308 179.281 176.870 0.171 0.000 1.076 264 L CA 0.934 55.896 54.840 0.203 0.000 0.749 264 L CB -0.414 41.739 42.059 0.157 0.000 0.893 264 L HN 0.076 nan 8.230 nan 0.000 0.432 265 S N -0.729 115.044 115.700 0.123 0.000 2.382 265 S HA -0.234 4.236 4.470 -0.001 0.000 0.228 265 S C 1.886 176.502 174.600 0.027 0.000 1.027 265 S CA 1.380 59.634 58.200 0.090 0.000 0.991 265 S CB -0.174 63.068 63.200 0.070 0.000 0.823 265 S HN 0.428 nan 8.310 nan 0.000 0.469 266 E N 0.138 120.335 120.200 -0.006 0.000 2.058 266 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 266 E C 1.567 177.996 176.600 -0.285 0.000 0.997 266 E CA 1.221 57.536 56.400 -0.141 0.000 0.801 266 E CB -0.163 29.428 29.700 -0.183 0.000 0.746 266 E HN 0.535 nan 8.360 nan 0.000 0.450 267 F N 0.571 120.406 119.950 -0.191 0.000 2.163 267 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 267 F C 2.214 177.516 175.800 -0.829 0.000 1.094 267 F CA 0.851 58.553 58.000 -0.495 0.000 1.290 267 F CB -0.111 38.634 39.000 -0.425 0.000 1.017 267 F HN 0.053 nan 8.300 nan 0.000 0.483 268 I N -0.159 120.266 120.570 -0.241 0.000 2.194 268 I HA -0.378 3.792 4.170 -0.001 0.000 0.246 268 I C 2.649 178.782 176.117 0.027 0.000 1.093 268 I CA 1.751 63.034 61.300 -0.028 0.000 1.355 268 I CB -0.699 37.420 38.000 0.197 0.000 1.046 268 I HN 0.213 nan 8.210 nan 0.000 0.413 269 S N 1.091 116.780 115.700 -0.018 0.000 2.368 269 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 269 S C 2.111 176.715 174.600 0.006 0.000 1.030 269 S CA 1.014 59.218 58.200 0.007 0.000 0.999 269 S CB -0.495 62.689 63.200 -0.026 0.000 0.844 269 S HN 0.395 nan 8.310 nan 0.000 0.459 270 R N -0.346 120.105 120.500 -0.082 0.000 2.092 270 R HA 0.009 4.348 4.340 -0.001 0.000 0.231 270 R C 2.135 178.556 176.300 0.200 0.000 1.119 270 R CA 1.585 57.678 56.100 -0.012 0.000 0.970 270 R CB -0.476 29.752 30.300 -0.120 0.000 0.864 270 R HN 0.494 nan 8.270 nan 0.000 0.440 271 Y N 1.026 121.450 120.300 0.207 0.000 2.293 271 Y HA -0.080 4.469 4.550 -0.000 0.000 0.291 271 Y C 1.975 178.035 175.900 0.267 0.000 1.137 271 Y CA 0.432 58.715 58.100 0.305 0.000 1.202 271 Y CB -0.396 38.343 38.460 0.464 0.000 0.990 271 Y HN -0.034 nan 8.280 nan 0.000 0.537 272 K N 0.107 120.712 120.400 0.342 0.000 2.001 272 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 272 K C 2.296 178.997 176.600 0.169 0.000 1.048 272 K CA 1.725 58.153 56.287 0.235 0.000 0.932 272 K CB -0.312 32.291 32.500 0.173 0.000 0.715 272 K HN 0.357 nan 8.250 nan 0.000 0.437 273 S N 0.882 116.664 115.700 0.137 0.000 2.402 273 S HA -0.115 4.355 4.470 -0.001 0.000 0.229 273 S C 2.075 176.742 174.600 0.112 0.000 1.021 273 S CA 1.415 59.673 58.200 0.097 0.000 0.974 273 S CB -0.308 62.930 63.200 0.062 0.000 0.800 273 S HN 0.294 nan 8.310 nan 0.000 0.484 274 S N 0.604 116.399 115.700 0.159 0.000 2.522 274 S HA 0.398 4.868 4.470 -0.001 0.000 0.227 274 S C 1.665 176.365 174.600 0.167 0.000 0.986 274 S CA 0.620 58.915 58.200 0.158 0.000 0.929 274 S CB -0.589 62.726 63.200 0.191 0.000 0.769 274 S HN 1.505 nan 8.310 nan 0.000 0.529 275 G N 0.443 109.354 108.800 0.185 0.000 2.176 275 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.232 275 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.232 275 G C 0.293 175.310 174.900 0.196 0.000 0.986 275 G CA 0.212 45.406 45.100 0.158 0.000 0.643 275 G HN 0.542 nan 8.290 nan 0.000 0.522 276 F N 1.477 121.490 119.950 0.106 0.000 2.146 276 F HA 0.146 4.673 4.527 -0.001 0.000 0.298 276 F C 2.322 178.166 175.800 0.074 0.000 1.096 276 F CA 1.638 59.669 58.000 0.053 0.000 1.275 276 F CB -0.107 38.882 39.000 -0.019 0.000 1.008 276 F HN 0.153 nan 8.300 nan 0.000 0.480 277 I N 0.692 121.317 120.570 0.091 0.000 2.226 277 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 277 I C 1.975 178.141 176.117 0.080 0.000 1.100 277 I CA 1.398 62.736 61.300 0.063 0.000 1.374 277 I CB -1.417 36.770 38.000 0.311 0.000 1.057 277 I HN 0.146 nan 8.210 nan 0.000 0.413 278 D N 0.463 120.921 120.400 0.096 0.000 2.144 278 D HA -0.157 4.483 4.640 -0.001 0.000 0.200 278 D C 2.178 178.538 176.300 0.100 0.000 0.978 278 D CA 0.758 54.826 54.000 0.113 0.000 0.833 278 D CB -0.282 40.562 40.800 0.074 0.000 0.961 278 D HN 0.196 nan 8.370 nan 0.000 0.470 279 L N 0.867 122.090 121.223 -0.001 0.000 2.012 279 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 279 L C 2.108 178.927 176.870 -0.085 0.000 1.073 279 L CA 1.467 56.282 54.840 -0.042 0.000 0.748 279 L CB -0.724 41.296 42.059 -0.065 0.000 0.891 279 L HN 0.010 nan 8.230 nan 0.000 0.431 280 L N -1.005 120.065 121.223 -0.254 0.000 2.079 280 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 280 L C 2.732 179.748 176.870 0.243 0.000 1.081 280 L CA 1.663 56.382 54.840 -0.202 0.000 0.752 280 L CB -1.091 40.483 42.059 -0.808 0.000 0.896 280 L HN 0.520 nan 8.230 nan 0.000 0.433 281 H N 0.626 119.890 119.070 0.323 0.000 2.321 281 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 281 H C 1.691 177.262 175.328 0.405 0.000 1.087 281 H CA 2.060 58.455 56.048 0.578 0.000 1.319 281 H CB 0.190 30.223 29.762 0.451 0.000 1.379 281 H HN 0.330 nan 8.280 nan 0.000 0.501 282 D N 0.472 121.060 120.400 0.314 0.000 2.178 282 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 282 D C 2.247 178.573 176.300 0.045 0.000 0.980 282 D CA 0.880 54.984 54.000 0.174 0.000 0.842 282 D CB -0.163 40.706 40.800 0.114 0.000 0.948 282 D HN 0.410 nan 8.370 nan 0.000 0.472 283 K N -0.605 119.764 120.400 -0.050 0.000 2.062 283 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 283 K C 1.681 178.013 176.600 -0.447 0.000 1.051 283 K CA 0.898 56.987 56.287 -0.329 0.000 0.941 283 K CB -0.068 32.119 32.500 -0.522 0.000 0.719 283 K HN 0.158 nan 8.250 nan 0.000 0.440 284 W N -0.589 120.741 121.300 0.050 0.000 2.812 284 W HA 0.166 4.826 4.660 -0.001 0.000 0.263 284 W C 0.242 176.695 176.519 -0.109 0.000 1.284 284 W CA -0.602 56.734 57.345 -0.015 0.000 1.430 284 W CB 0.187 29.632 29.460 -0.025 0.000 1.088 284 W HN -0.063 nan 8.180 nan 0.000 0.623 285 Y N 0.000 120.351 120.300 0.085 0.000 2.660 285 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 285 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 285 Y CB 0.000 38.352 38.460 -0.179 0.000 1.050 285 Y HN 0.000 nan 8.280 nan 0.000 0.758