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 3gpj_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.288 176.300 -0.021 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 10 R N 0.277 120.766 120.500 -0.019 0.000 2.563 10 R HA 0.579 4.919 4.340 -0.000 0.000 0.262 10 R C 0.326 176.631 176.300 0.007 0.000 1.128 10 R CA -0.031 56.060 56.100 -0.016 0.000 0.969 10 R CB 1.339 31.599 30.300 -0.067 0.000 1.251 10 R HN 0.382 nan 8.270 nan 0.000 0.442 11 G N 1.018 109.833 108.800 0.024 0.000 2.378 11 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.334 11 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.334 11 G C 0.466 175.396 174.900 0.049 0.000 1.339 11 G CA 0.754 45.871 45.100 0.028 0.000 1.158 11 G HN 0.981 nan 8.290 nan 0.000 0.636 12 E N -2.218 117.965 120.200 -0.028 0.000 4.809 12 E HA -0.400 3.950 4.350 -0.000 0.000 0.177 12 E C 0.616 177.204 176.600 -0.021 0.000 0.994 12 E CA 2.366 58.754 56.400 -0.019 0.000 1.398 12 E CB -0.633 29.057 29.700 -0.016 0.000 1.720 12 E HN 1.743 nan 8.360 nan 0.000 0.335 13 S N -2.089 113.617 115.700 0.010 0.000 2.651 13 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 13 S C -0.349 174.147 174.600 -0.173 0.000 0.659 13 S CA -0.093 58.035 58.200 -0.121 0.000 1.282 13 S CB -0.033 63.014 63.200 -0.254 0.000 1.578 13 S HN 0.316 nan 8.310 nan 0.000 0.493 14 D N -0.044 120.305 120.400 -0.085 0.000 5.086 14 D HA 0.119 4.759 4.640 -0.000 0.000 0.132 14 D C -1.090 175.161 176.300 -0.082 0.000 0.621 14 D CA 1.065 55.039 54.000 -0.043 0.000 0.946 14 D CB -1.185 39.627 40.800 0.020 0.000 0.712 14 D HN 0.835 nan 8.370 nan 0.000 0.595 15 F N 0.299 120.269 119.950 0.032 0.000 2.601 15 F HA 0.532 5.059 4.527 -0.000 0.000 0.309 15 F C 0.186 175.853 175.800 -0.221 0.000 1.089 15 F CA -0.523 57.396 58.000 -0.135 0.000 0.940 15 F CB 1.979 40.929 39.000 -0.083 0.000 1.273 15 F HN 0.225 nan 8.300 nan 0.000 0.450 16 S N 1.622 117.116 115.700 -0.342 0.000 2.632 16 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 16 S C -2.356 172.215 174.600 -0.049 0.000 1.260 16 S CA -1.268 56.672 58.200 -0.435 0.000 1.010 16 S CB 1.579 64.338 63.200 -0.736 0.000 0.965 16 S HN 0.373 nan 8.310 nan 0.000 0.534 17 P HA 0.029 nan 4.420 nan 0.000 0.250 17 P C 0.724 178.010 177.300 -0.023 0.000 1.239 17 P CA 0.446 63.560 63.100 0.025 0.000 0.756 17 P CB -0.552 31.183 31.700 0.059 0.000 1.013 18 S N -1.469 114.015 115.700 -0.361 0.000 2.723 18 S HA -0.078 4.392 4.470 -0.000 0.000 0.255 18 S C 2.050 176.527 174.600 -0.204 0.000 0.981 18 S CA 0.635 58.712 58.200 -0.205 0.000 0.986 18 S CB -1.788 61.325 63.200 -0.146 0.000 0.770 18 S HN 0.360 nan 8.310 nan 0.000 0.546 19 G N 2.357 111.101 108.800 -0.094 0.000 2.793 19 G HA2 -0.526 3.434 3.960 -0.000 0.000 0.240 19 G HA3 -0.526 3.434 3.960 -0.000 0.000 0.240 19 G C 0.261 175.185 174.900 0.041 0.000 1.022 19 G CA 0.993 46.012 45.100 -0.136 0.000 0.711 19 G HN 1.115 nan 8.290 nan 0.000 0.578 20 N N 0.656 119.359 118.700 0.006 0.000 2.071 20 N HA 0.058 4.798 4.740 -0.000 0.000 0.254 20 N C 0.588 176.099 175.510 0.001 0.000 1.227 20 N CA 0.940 53.993 53.050 0.004 0.000 0.851 20 N CB -0.225 38.264 38.487 0.002 0.000 1.062 20 N HN 1.445 nan 8.380 nan 0.000 0.471 21 L N -1.364 119.740 121.223 -0.198 0.000 3.133 21 L HA -0.295 4.045 4.340 -0.000 0.000 0.532 21 L C 0.718 177.394 176.870 -0.323 0.000 1.002 21 L CA 0.147 54.790 54.840 -0.328 0.000 1.276 21 L CB -0.950 40.966 42.059 -0.239 0.000 1.195 21 L HN 0.583 nan 8.230 nan 0.000 0.594 22 F N 0.862 120.650 119.950 -0.271 0.000 2.024 22 F HA -0.352 4.175 4.527 -0.000 0.000 0.296 22 F C 2.426 177.771 175.800 -0.758 0.000 1.137 22 F CA 2.144 59.781 58.000 -0.605 0.000 1.200 22 F CB -0.324 38.380 39.000 -0.494 0.000 0.954 22 F HN 0.630 nan 8.300 nan 0.000 0.497 23 Q N 0.405 120.103 119.800 -0.168 0.000 2.133 23 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 23 Q C 2.485 178.419 176.000 -0.111 0.000 0.991 23 Q CA 1.788 57.538 55.803 -0.090 0.000 0.867 23 Q CB -1.185 27.561 28.738 0.014 0.000 0.911 23 Q HN 0.374 nan 8.270 nan 0.000 0.417 24 V N 1.534 121.396 119.914 -0.088 0.000 2.295 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 24 V C 2.323 178.393 176.094 -0.039 0.000 1.049 24 V CA 1.884 64.152 62.300 -0.053 0.000 1.024 24 V CB -0.540 31.286 31.823 0.004 0.000 0.648 24 V HN 0.294 nan 8.190 nan 0.000 0.447 25 E N -0.199 119.949 120.200 -0.087 0.000 2.023 25 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 25 E C 2.225 178.895 176.600 0.117 0.000 1.003 25 E CA 1.695 58.084 56.400 -0.019 0.000 0.809 25 E CB -0.628 29.028 29.700 -0.074 0.000 0.755 25 E HN 0.680 nan 8.360 nan 0.000 0.449 26 Y N 1.295 121.636 120.300 0.068 0.000 2.241 26 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 26 Y C 2.762 178.675 175.900 0.023 0.000 1.166 26 Y CA 0.771 58.901 58.100 0.051 0.000 1.203 26 Y CB -1.284 37.208 38.460 0.053 0.000 0.977 26 Y HN 0.000 nan 8.280 nan 0.000 0.529 27 S N -0.152 115.636 115.700 0.146 0.000 2.370 27 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 27 S C 1.981 176.626 174.600 0.075 0.000 1.033 27 S CA 1.011 59.251 58.200 0.067 0.000 1.011 27 S CB -0.326 62.869 63.200 -0.008 0.000 0.852 27 S HN 0.228 nan 8.310 nan 0.000 0.457 28 L N 2.040 123.312 121.223 0.081 0.000 2.127 28 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 28 L C 2.588 179.507 176.870 0.082 0.000 1.089 28 L CA 1.527 56.415 54.840 0.080 0.000 0.757 28 L CB -1.296 40.809 42.059 0.078 0.000 0.899 28 L HN 0.293 nan 8.230 nan 0.000 0.434 29 E N -0.125 120.134 120.200 0.098 0.000 2.031 29 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 29 E C 2.341 178.975 176.600 0.056 0.000 0.994 29 E CA 1.393 57.841 56.400 0.079 0.000 0.800 29 E CB -0.476 29.278 29.700 0.090 0.000 0.752 29 E HN 0.392 nan 8.360 nan 0.000 0.447 30 A N 1.313 124.167 122.820 0.056 0.000 1.997 30 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 30 A C 2.312 179.919 177.584 0.038 0.000 1.172 30 A CA 1.355 53.415 52.037 0.039 0.000 0.645 30 A CB -0.768 18.255 19.000 0.039 0.000 0.813 30 A HN 0.216 nan 8.150 nan 0.000 0.454 31 I N -0.966 119.633 120.570 0.048 0.000 2.353 31 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 31 I C 2.297 178.436 176.117 0.037 0.000 1.119 31 I CA 1.348 62.676 61.300 0.048 0.000 1.417 31 I CB -0.318 37.722 38.000 0.067 0.000 1.078 31 I HN 0.298 nan 8.210 nan 0.000 0.421 32 K N 0.962 121.384 120.400 0.037 0.000 2.152 32 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 32 K C 1.934 178.543 176.600 0.015 0.000 1.048 32 K CA 1.219 57.520 56.287 0.024 0.000 0.933 32 K CB -0.180 32.336 32.500 0.027 0.000 0.721 32 K HN 0.346 nan 8.250 nan 0.000 0.447 33 L N 0.541 121.774 121.223 0.017 0.000 2.376 33 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 33 L C 1.462 178.338 176.870 0.009 0.000 1.133 33 L CA -0.103 54.743 54.840 0.011 0.000 0.816 33 L CB -0.752 41.314 42.059 0.011 0.000 0.933 33 L HN 0.128 nan 8.230 nan 0.000 0.449 34 G N -0.201 108.606 108.800 0.012 0.000 2.667 34 G HA2 0.159 4.119 3.960 -0.000 0.000 0.250 34 G HA3 0.159 4.119 3.960 -0.000 0.000 0.250 34 G C 0.038 174.939 174.900 0.002 0.000 1.212 34 G CA -0.425 44.681 45.100 0.009 0.000 0.874 34 G HN 0.129 nan 8.290 nan 0.000 0.561 35 S N -0.572 115.128 115.700 0.000 0.000 2.568 35 S HA 0.209 4.679 4.470 -0.000 0.000 0.282 35 S C 0.834 175.426 174.600 -0.012 0.000 1.338 35 S CA -0.183 58.014 58.200 -0.005 0.000 1.045 35 S CB 0.733 63.931 63.200 -0.003 0.000 0.873 35 S HN 0.658 nan 8.310 nan 0.000 0.516 36 T N 2.621 117.165 114.554 -0.018 0.000 2.930 36 T HA 0.494 4.844 4.350 -0.000 0.000 0.306 36 T C 0.102 174.782 174.700 -0.032 0.000 1.045 36 T CA -0.167 61.916 62.100 -0.029 0.000 1.134 36 T CB 0.572 69.423 68.868 -0.029 0.000 0.961 36 T HN 0.775 nan 8.240 nan 0.000 0.545 37 A N 3.113 125.905 122.820 -0.048 0.000 2.459 37 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 37 A C -1.002 176.536 177.584 -0.076 0.000 1.039 37 A CA -0.742 51.265 52.037 -0.050 0.000 0.698 37 A CB 1.057 20.032 19.000 -0.041 0.000 1.261 37 A HN 0.784 nan 8.150 nan 0.000 0.405 38 I N 1.193 121.723 120.570 -0.067 0.000 2.647 38 I HA 0.705 4.875 4.170 -0.000 0.000 0.295 38 I C 0.367 176.446 176.117 -0.064 0.000 1.078 38 I CA -0.784 60.468 61.300 -0.080 0.000 1.048 38 I CB 2.810 40.772 38.000 -0.063 0.000 1.239 38 I HN 0.776 nan 8.210 nan 0.000 0.421 39 G N 5.863 114.619 108.800 -0.074 0.000 2.687 39 G HA2 0.810 4.770 3.960 -0.000 0.000 0.301 39 G HA3 0.810 4.770 3.960 -0.000 0.000 0.301 39 G C -1.224 173.660 174.900 -0.028 0.000 1.416 39 G CA -0.379 44.697 45.100 -0.041 0.000 1.005 39 G HN 0.456 nan 8.290 nan 0.000 0.509 40 I N 1.450 122.028 120.570 0.014 0.000 2.499 40 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 40 I C 0.213 176.388 176.117 0.096 0.000 1.048 40 I CA -1.001 60.343 61.300 0.074 0.000 1.062 40 I CB 2.318 40.395 38.000 0.128 0.000 1.238 40 I HN 0.584 nan 8.210 nan 0.000 0.426 41 A N 4.081 126.985 122.820 0.140 0.000 2.305 41 A HA 0.887 5.207 4.320 -0.000 0.000 0.322 41 A C -0.087 177.647 177.584 0.250 0.000 1.187 41 A CA -0.386 51.739 52.037 0.146 0.000 0.825 41 A CB 1.124 20.193 19.000 0.115 0.000 1.164 41 A HN 0.758 nan 8.150 nan 0.000 0.498 42 T N -1.138 113.469 114.554 0.088 0.000 2.883 42 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 42 T C 0.158 174.843 174.700 -0.025 0.000 1.117 42 T CA -0.818 61.318 62.100 0.059 0.000 1.006 42 T CB 1.363 70.215 68.868 -0.027 0.000 1.191 42 T HN 0.487 nan 8.240 nan 0.000 0.508 43 K N 0.156 120.577 120.400 0.035 0.000 2.616 43 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 43 K C 0.942 177.549 176.600 0.012 0.000 1.031 43 K CA 0.693 57.041 56.287 0.102 0.000 1.004 43 K CB 0.047 32.613 32.500 0.109 0.000 0.810 43 K HN 0.647 nan 8.250 nan 0.000 0.497 44 E N -0.308 119.771 120.200 -0.203 0.000 2.601 44 E HA 0.127 4.477 4.350 -0.000 0.000 0.219 44 E C 0.127 176.391 176.600 -0.560 0.000 0.964 44 E CA -0.359 55.900 56.400 -0.235 0.000 1.050 44 E CB 1.244 30.877 29.700 -0.113 0.000 1.068 44 E HN 0.332 nan 8.360 nan 0.000 0.496 45 G N -0.116 108.047 108.800 -1.061 0.000 2.369 45 G HA2 0.059 4.019 3.960 -0.000 0.000 0.307 45 G HA3 0.059 4.019 3.960 -0.000 0.000 0.307 45 G C -1.573 173.060 174.900 -0.446 0.000 1.327 45 G CA -0.893 43.579 45.100 -1.046 0.000 0.963 45 G HN -0.026 nan 8.290 nan 0.000 0.590 46 V N -0.332 119.497 119.914 -0.142 0.000 2.604 46 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 46 V C 0.084 176.175 176.094 -0.005 0.000 1.043 46 V CA -0.794 61.507 62.300 0.001 0.000 0.888 46 V CB 1.690 33.584 31.823 0.118 0.000 0.995 46 V HN 0.839 nan 8.190 nan 0.000 0.429 47 V N 5.452 125.358 119.914 -0.014 0.000 2.459 47 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 47 V C -0.630 175.429 176.094 -0.059 0.000 1.029 47 V CA -0.579 61.682 62.300 -0.064 0.000 0.874 47 V CB 1.686 33.476 31.823 -0.055 0.000 0.985 47 V HN 0.586 nan 8.190 nan 0.000 0.438 48 L N 4.026 125.186 121.223 -0.106 0.000 2.333 48 L HA 0.897 5.237 4.340 -0.000 0.000 0.280 48 L C 0.346 177.150 176.870 -0.111 0.000 1.004 48 L CA 0.292 55.093 54.840 -0.064 0.000 0.820 48 L CB 1.714 43.780 42.059 0.012 0.000 1.247 48 L HN 0.780 nan 8.230 nan 0.000 0.416 49 G N 2.728 111.483 108.800 -0.075 0.000 2.571 49 G HA2 0.706 4.666 3.960 -0.000 0.000 0.304 49 G HA3 0.706 4.666 3.960 -0.000 0.000 0.304 49 G C -1.553 173.319 174.900 -0.047 0.000 1.314 49 G CA -0.432 44.623 45.100 -0.075 0.000 0.975 49 G HN 0.692 nan 8.290 nan 0.000 0.485 50 V N -1.222 118.669 119.914 -0.038 0.000 3.159 50 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 50 V C -0.745 175.338 176.094 -0.018 0.000 1.190 50 V CA -1.217 61.068 62.300 -0.024 0.000 1.037 50 V CB 2.016 33.831 31.823 -0.013 0.000 1.060 50 V HN 0.866 nan 8.190 nan 0.000 0.437 51 E N 1.316 121.507 120.200 -0.014 0.000 2.081 51 E HA 0.372 4.721 4.350 -0.000 0.000 0.281 51 E C 0.275 176.872 176.600 -0.005 0.000 0.986 51 E CA -0.625 55.769 56.400 -0.010 0.000 0.796 51 E CB 1.761 31.455 29.700 -0.010 0.000 1.085 51 E HN 0.710 nan 8.360 nan 0.000 0.398 52 K N 2.752 123.151 120.400 -0.002 0.000 1.991 52 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 52 K C 0.255 176.857 176.600 0.002 0.000 1.049 52 K CA 1.383 57.671 56.287 0.002 0.000 0.932 52 K CB -0.127 32.376 32.500 0.004 0.000 0.717 52 K HN 0.663 nan 8.250 nan 0.000 0.441 53 R N -0.579 119.922 120.500 0.001 0.000 2.983 53 R HA -0.178 4.162 4.340 -0.000 0.000 0.272 53 R C -1.491 174.811 176.300 0.002 0.000 0.926 53 R CA 0.189 56.290 56.100 0.001 0.000 0.667 53 R CB -1.652 28.648 30.300 0.000 0.000 1.540 53 R HN 0.297 nan 8.270 nan 0.000 0.467 54 A N 2.583 125.405 122.820 0.003 0.000 2.362 54 A HA 0.272 4.592 4.320 -0.000 0.000 0.276 54 A C 1.383 178.969 177.584 0.003 0.000 1.153 54 A CA 0.286 52.325 52.037 0.004 0.000 0.813 54 A CB 0.681 19.683 19.000 0.004 0.000 1.081 54 A HN 0.684 nan 8.150 nan 0.000 0.507 55 T N -0.490 114.065 114.554 0.003 0.000 3.380 55 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 55 T C 0.349 175.050 174.700 0.002 0.000 1.082 55 T CA 0.468 62.569 62.100 0.002 0.000 0.968 55 T CB -0.709 68.160 68.868 0.002 0.000 1.027 55 T HN 1.387 nan 8.240 nan 0.000 0.575 56 S N 0.727 116.429 115.700 0.003 0.000 2.714 56 S HA 0.342 4.812 4.470 -0.000 0.000 0.284 56 S C -2.568 172.033 174.600 0.003 0.000 1.019 56 S CA -0.724 57.478 58.200 0.002 0.000 0.856 56 S CB 1.279 64.481 63.200 0.003 0.000 1.075 56 S HN -0.007 nan 8.310 nan 0.000 0.455 57 P HA 0.110 nan 4.420 nan 0.000 0.225 57 P C 1.421 178.723 177.300 0.003 0.000 1.156 57 P CA 0.587 63.689 63.100 0.003 0.000 0.787 57 P CB 0.024 31.725 31.700 0.002 0.000 0.802 58 L N -0.760 120.465 121.223 0.003 0.000 2.313 58 L HA 0.043 4.383 4.340 -0.000 0.000 0.214 58 L C 1.531 178.404 176.870 0.004 0.000 1.119 58 L CA 0.001 54.843 54.840 0.004 0.000 0.809 58 L CB -0.399 41.662 42.059 0.003 0.000 0.933 58 L HN 0.047 nan 8.230 nan 0.000 0.449 59 L N 2.353 123.579 121.223 0.005 0.000 2.500 59 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 59 L C 0.182 177.056 176.870 0.006 0.000 1.149 59 L CA 0.475 55.318 54.840 0.005 0.000 0.897 59 L CB 0.279 42.341 42.059 0.005 0.000 1.178 59 L HN 0.256 nan 8.230 nan 0.000 0.473 60 E N 3.707 123.911 120.200 0.007 0.000 1.939 60 E HA -0.053 4.297 4.350 -0.000 0.000 0.259 60 E C 1.445 178.051 176.600 0.009 0.000 1.259 60 E CA 0.373 56.778 56.400 0.008 0.000 0.971 60 E CB 0.287 29.992 29.700 0.009 0.000 1.055 60 E HN 0.779 nan 8.360 nan 0.000 0.420 61 S N 2.984 118.689 115.700 0.009 0.000 2.428 61 S HA -0.266 4.204 4.470 -0.000 0.000 0.240 61 S C 1.236 175.844 174.600 0.012 0.000 1.036 61 S CA 1.838 60.043 58.200 0.009 0.000 1.009 61 S CB -0.243 62.962 63.200 0.009 0.000 0.803 61 S HN 0.568 nan 8.310 nan 0.000 0.486 62 D N 1.867 122.275 120.400 0.013 0.000 2.355 62 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 62 D C 1.675 177.985 176.300 0.018 0.000 1.004 62 D CA 0.807 54.817 54.000 0.017 0.000 0.880 62 D CB -0.745 40.066 40.800 0.018 0.000 0.911 62 D HN 0.658 nan 8.370 nan 0.000 0.528 63 S N -0.172 115.537 115.700 0.015 0.000 2.650 63 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 63 S C 0.701 175.309 174.600 0.015 0.000 0.960 63 S CA -0.589 57.620 58.200 0.015 0.000 0.925 63 S CB -0.737 62.470 63.200 0.012 0.000 0.775 63 S HN 0.213 nan 8.310 nan 0.000 0.525 64 I N 2.242 122.821 120.570 0.015 0.000 2.291 64 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 64 I C 0.109 176.236 176.117 0.018 0.000 1.050 64 I CA -0.166 61.142 61.300 0.014 0.000 1.245 64 I CB 1.055 39.062 38.000 0.011 0.000 1.405 64 I HN 0.282 nan 8.210 nan 0.000 0.478 65 E N 7.273 127.483 120.200 0.018 0.000 2.121 65 E HA 0.261 4.611 4.350 -0.000 0.000 0.255 65 E C -0.178 176.434 176.600 0.019 0.000 0.906 65 E CA -0.336 56.078 56.400 0.024 0.000 0.745 65 E CB 0.647 30.361 29.700 0.023 0.000 1.155 65 E HN 0.495 nan 8.360 nan 0.000 0.424 66 K N 3.789 124.203 120.400 0.023 0.000 2.413 66 K HA 0.329 4.649 4.320 -0.000 0.000 0.204 66 K C -0.098 176.519 176.600 0.028 0.000 1.041 66 K CA -0.007 56.290 56.287 0.017 0.000 1.082 66 K CB 0.838 33.344 32.500 0.010 0.000 0.871 66 K HN 0.453 nan 8.250 nan 0.000 0.535 67 I N 2.249 122.852 120.570 0.055 0.000 2.468 67 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 67 I C -0.560 175.638 176.117 0.135 0.000 1.038 67 I CA -1.151 60.216 61.300 0.112 0.000 1.083 67 I CB 1.856 39.947 38.000 0.152 0.000 1.223 67 I HN -0.249 nan 8.210 nan 0.000 0.443 68 V N 1.872 121.799 119.914 0.021 0.000 3.074 68 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 68 V C -0.460 175.341 176.094 -0.489 0.000 1.117 68 V CA -0.791 61.449 62.300 -0.100 0.000 1.014 68 V CB 2.063 33.830 31.823 -0.094 0.000 1.057 68 V HN 0.799 nan 8.190 nan 0.000 0.438 69 E N 0.869 120.746 120.200 -0.538 0.000 2.227 69 E HA 0.473 4.823 4.350 -0.000 0.000 0.282 69 E C -0.069 176.289 176.600 -0.404 0.000 1.015 69 E CA -0.505 55.418 56.400 -0.795 0.000 0.823 69 E CB 1.685 31.126 29.700 -0.432 0.000 1.081 69 E HN 0.751 nan 8.360 nan 0.000 0.396 70 I N 2.726 123.062 120.570 -0.391 0.000 2.556 70 I HA 0.096 4.266 4.170 -0.000 0.000 0.251 70 I C 0.690 176.713 176.117 -0.156 0.000 1.105 70 I CA 0.348 61.506 61.300 -0.235 0.000 1.436 70 I CB 0.354 38.213 38.000 -0.235 0.000 1.139 70 I HN 0.561 nan 8.210 nan 0.000 0.438 71 D N -1.536 118.779 120.400 -0.142 0.000 2.752 71 D HA 0.233 4.873 4.640 -0.000 0.000 0.313 71 D C 0.406 176.760 176.300 0.090 0.000 1.225 71 D CA -0.583 53.429 54.000 0.020 0.000 0.976 71 D CB 1.403 42.299 40.800 0.160 0.000 1.443 71 D HN -0.268 nan 8.370 nan 0.000 0.515 72 R N -0.577 120.053 120.500 0.218 0.000 2.237 72 R HA -0.089 4.251 4.340 -0.000 0.000 0.219 72 R C 0.911 177.394 176.300 0.306 0.000 1.080 72 R CA 1.111 57.344 56.100 0.221 0.000 0.995 72 R CB -0.063 30.333 30.300 0.160 0.000 0.875 72 R HN 0.421 nan 8.270 nan 0.000 0.462 73 H N -2.301 116.827 119.070 0.096 0.000 2.923 73 H HA 0.321 4.877 4.556 0.000 0.000 0.268 73 H C -0.192 175.213 175.328 0.128 0.000 1.148 73 H CA -0.419 55.708 56.048 0.133 0.000 1.146 73 H CB 0.061 29.894 29.762 0.118 0.000 1.607 73 H HN 0.021 nan 8.280 nan 0.000 0.566 74 I N 1.125 121.555 120.570 -0.234 0.000 2.534 74 I HA 0.518 4.688 4.170 -0.000 0.000 0.286 74 I C -0.288 175.667 176.117 -0.269 0.000 1.094 74 I CA -0.779 60.356 61.300 -0.275 0.000 1.055 74 I CB 2.329 40.047 38.000 -0.470 0.000 1.225 74 I HN 0.293 nan 8.210 nan 0.000 0.435 75 G N 4.007 112.700 108.800 -0.177 0.000 2.630 75 G HA2 0.780 4.740 3.960 -0.000 0.000 0.296 75 G HA3 0.780 4.740 3.960 -0.000 0.000 0.296 75 G C -1.307 173.513 174.900 -0.133 0.000 1.285 75 G CA -0.658 44.150 45.100 -0.485 0.000 0.958 75 G HN 0.829 nan 8.290 nan 0.000 0.479 76 C N -1.408 117.815 119.300 -0.128 0.000 3.288 76 C HA 0.950 5.410 4.460 -0.000 0.000 0.318 76 C C -0.194 174.812 174.990 0.027 0.000 1.356 76 C CA -0.273 58.737 59.018 -0.012 0.000 1.359 76 C CB 1.057 28.764 27.740 -0.055 0.000 1.688 76 C HN 1.662 nan 8.230 nan 0.000 0.467 77 A N 3.337 126.179 122.820 0.036 0.000 2.365 77 A HA 0.920 5.240 4.320 -0.000 0.000 0.318 77 A C -0.458 177.135 177.584 0.014 0.000 1.091 77 A CA -0.533 51.521 52.037 0.029 0.000 0.763 77 A CB 1.241 20.256 19.000 0.025 0.000 1.248 77 A HN 1.673 nan 8.150 nan 0.000 0.442 78 M N 0.545 120.149 119.600 0.006 0.000 2.602 78 M HA 0.842 5.322 4.480 -0.000 0.000 0.312 78 M C -0.635 175.669 176.300 0.007 0.000 1.181 78 M CA -0.502 54.800 55.300 0.004 0.000 0.910 78 M CB 2.111 34.706 32.600 -0.010 0.000 1.723 78 M HN 0.572 nan 8.290 nan 0.000 0.459 79 S N 0.687 116.396 115.700 0.015 0.000 2.546 79 S HA 0.906 5.376 4.470 -0.000 0.000 0.272 79 S C -0.344 174.272 174.600 0.026 0.000 1.140 79 S CA 0.629 58.838 58.200 0.015 0.000 0.920 79 S CB 1.605 64.811 63.200 0.010 0.000 1.083 79 S HN 1.695 nan 8.310 nan 0.000 0.476 80 G N 2.796 111.609 108.800 0.022 0.000 2.384 80 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.200 80 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.200 80 G C -1.217 173.699 174.900 0.026 0.000 1.205 80 G CA -0.517 44.600 45.100 0.029 0.000 1.116 80 G HN 1.043 nan 8.290 nan 0.000 0.547 81 L N 2.295 123.538 121.223 0.033 0.000 2.515 81 L HA 0.241 4.581 4.340 -0.000 0.000 0.281 81 L C 2.294 179.183 176.870 0.032 0.000 1.131 81 L CA 0.493 55.352 54.840 0.032 0.000 0.905 81 L CB 0.336 42.418 42.059 0.039 0.000 1.246 81 L HN 0.897 nan 8.230 nan 0.000 0.463 82 T N -1.570 112.997 114.554 0.021 0.000 3.035 82 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 82 T C 1.773 176.482 174.700 0.015 0.000 1.109 82 T CA 0.708 62.816 62.100 0.013 0.000 1.119 82 T CB 0.148 69.021 68.868 0.008 0.000 0.900 82 T HN 0.615 nan 8.240 nan 0.000 0.503 83 A N 2.139 124.973 122.820 0.024 0.000 1.969 83 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 83 A C 2.060 179.671 177.584 0.046 0.000 1.169 83 A CA 1.507 53.561 52.037 0.029 0.000 0.635 83 A CB -0.703 18.315 19.000 0.029 0.000 0.810 83 A HN 0.435 nan 8.150 nan 0.000 0.445 84 D N 0.138 120.579 120.400 0.069 0.000 2.218 84 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 84 D C 2.075 178.401 176.300 0.043 0.000 0.976 84 D CA 1.243 55.327 54.000 0.141 0.000 0.853 84 D CB -0.268 40.665 40.800 0.221 0.000 0.939 84 D HN 0.440 nan 8.370 nan 0.000 0.481 85 A N 0.897 123.701 122.820 -0.026 0.000 2.015 85 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 85 A C 2.043 179.574 177.584 -0.087 0.000 1.163 85 A CA 0.871 52.847 52.037 -0.101 0.000 0.646 85 A CB -0.150 18.809 19.000 -0.068 0.000 0.806 85 A HN 0.001 nan 8.150 nan 0.000 0.448 86 R N 1.011 121.493 120.500 -0.030 0.000 2.097 86 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 86 R C 2.536 178.827 176.300 -0.015 0.000 1.135 86 R CA 1.997 58.087 56.100 -0.017 0.000 0.934 86 R CB -1.725 28.579 30.300 0.007 0.000 0.846 86 R HN 0.714 nan 8.270 nan 0.000 0.431 87 S N 0.613 116.322 115.700 0.016 0.000 2.400 87 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 87 S C 2.151 176.749 174.600 -0.004 0.000 1.025 87 S CA 1.419 59.645 58.200 0.044 0.000 0.993 87 S CB -0.324 62.955 63.200 0.132 0.000 0.808 87 S HN 0.234 nan 8.310 nan 0.000 0.478 88 M N 0.638 120.154 119.600 -0.140 0.000 2.156 88 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 88 M C 1.964 178.212 176.300 -0.086 0.000 1.067 88 M CA 1.094 56.266 55.300 -0.212 0.000 1.131 88 M CB -0.493 31.836 32.600 -0.451 0.000 1.368 88 M HN 0.247 nan 8.290 nan 0.000 0.416 89 I N 0.608 121.122 120.570 -0.093 0.000 2.226 89 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 89 I C 2.420 178.504 176.117 -0.055 0.000 1.100 89 I CA 1.683 62.935 61.300 -0.080 0.000 1.374 89 I CB -1.413 36.540 38.000 -0.078 0.000 1.057 89 I HN 0.324 nan 8.210 nan 0.000 0.413 90 E N 0.841 121.025 120.200 -0.026 0.000 2.058 90 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 90 E C 2.316 178.906 176.600 -0.016 0.000 0.997 90 E CA 1.944 58.334 56.400 -0.016 0.000 0.801 90 E CB -0.459 29.247 29.700 0.010 0.000 0.746 90 E HN 0.576 nan 8.360 nan 0.000 0.450 91 H N -0.328 118.707 119.070 -0.059 0.000 2.290 91 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 91 H C 1.827 177.107 175.328 -0.080 0.000 1.087 91 H CA 2.581 58.595 56.048 -0.057 0.000 1.291 91 H CB -0.542 29.188 29.762 -0.053 0.000 1.369 91 H HN 0.244 nan 8.280 nan 0.000 0.492 92 A N 0.896 123.676 122.820 -0.068 0.000 1.883 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 92 A C 2.466 179.943 177.584 -0.178 0.000 1.186 92 A CA 1.878 53.833 52.037 -0.136 0.000 0.624 92 A CB -0.600 18.339 19.000 -0.102 0.000 0.822 92 A HN 0.530 nan 8.150 nan 0.000 0.444 93 R N -1.132 119.284 120.500 -0.140 0.000 2.073 93 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 93 R C 2.385 178.609 176.300 -0.127 0.000 1.134 93 R CA 1.900 57.929 56.100 -0.118 0.000 0.952 93 R CB -0.869 29.377 30.300 -0.090 0.000 0.850 93 R HN 0.543 nan 8.270 nan 0.000 0.433 94 T N 0.932 115.394 114.554 -0.154 0.000 2.652 94 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 94 T C 1.952 176.528 174.700 -0.206 0.000 1.039 94 T CA 1.589 63.591 62.100 -0.163 0.000 1.153 94 T CB -0.368 68.398 68.868 -0.169 0.000 0.863 94 T HN 0.416 nan 8.240 nan 0.000 0.428 95 A N 1.457 124.092 122.820 -0.308 0.000 1.908 95 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 95 A C 2.642 180.136 177.584 -0.149 0.000 1.181 95 A CA 2.110 53.983 52.037 -0.273 0.000 0.627 95 A CB -1.176 17.610 19.000 -0.358 0.000 0.818 95 A HN 0.533 nan 8.150 nan 0.000 0.445 96 A N -0.851 121.892 122.820 -0.128 0.000 1.902 96 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 96 A C 2.257 179.844 177.584 0.005 0.000 1.181 96 A CA 1.771 53.781 52.037 -0.045 0.000 0.623 96 A CB -0.911 18.066 19.000 -0.038 0.000 0.818 96 A HN 0.392 nan 8.150 nan 0.000 0.443 97 V N -0.520 119.372 119.914 -0.037 0.000 2.358 97 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 97 V C 2.764 178.822 176.094 -0.059 0.000 1.047 97 V CA 2.448 64.730 62.300 -0.029 0.000 1.035 97 V CB -1.038 30.760 31.823 -0.042 0.000 0.658 97 V HN 0.603 nan 8.190 nan 0.000 0.452 98 T N -1.204 113.270 114.554 -0.134 0.000 2.708 98 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 98 T C 1.859 176.395 174.700 -0.273 0.000 1.037 98 T CA 2.119 64.041 62.100 -0.297 0.000 1.146 98 T CB -0.381 68.238 68.868 -0.415 0.000 0.865 98 T HN 0.695 nan 8.240 nan 0.000 0.435 99 H N 1.492 120.453 119.070 -0.181 0.000 2.426 99 H HA -0.059 4.497 4.556 0.000 0.000 0.298 99 H C 2.324 177.716 175.328 0.107 0.000 1.107 99 H CA 1.768 57.808 56.048 -0.014 0.000 1.298 99 H CB -0.201 29.528 29.762 -0.056 0.000 1.377 99 H HN 0.244 nan 8.280 nan 0.000 0.519 100 N N -0.050 118.703 118.700 0.088 0.000 2.216 100 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 100 N C 1.955 177.491 175.510 0.043 0.000 1.017 100 N CA 1.046 54.137 53.050 0.068 0.000 0.861 100 N CB -0.105 38.417 38.487 0.058 0.000 0.986 100 N HN 0.412 nan 8.380 nan 0.000 0.428 101 L N 0.473 121.715 121.223 0.032 0.000 2.109 101 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 101 L C 1.536 178.538 176.870 0.221 0.000 1.086 101 L CA 1.470 56.368 54.840 0.096 0.000 0.760 101 L CB -0.848 41.265 42.059 0.089 0.000 0.910 101 L HN 0.125 nan 8.230 nan 0.000 0.437 102 Y N -1.999 118.250 120.300 -0.084 0.000 2.448 102 Y HA 0.034 4.584 4.550 0.000 0.000 0.289 102 Y C 1.358 176.947 175.900 -0.518 0.000 1.114 102 Y CA 0.362 58.314 58.100 -0.247 0.000 1.235 102 Y CB -0.444 37.913 38.460 -0.172 0.000 1.045 102 Y HN 0.210 nan 8.280 nan 0.000 0.554 103 Y N -0.871 119.364 120.300 -0.108 0.000 2.527 103 Y HA 0.233 4.783 4.550 0.000 0.000 0.247 103 Y C 0.143 175.988 175.900 -0.093 0.000 1.138 103 Y CA -0.874 57.128 58.100 -0.164 0.000 1.228 103 Y CB 0.330 38.561 38.460 -0.382 0.000 1.252 103 Y HN -0.113 nan 8.280 nan 0.000 0.531 104 D N 2.625 123.051 120.400 0.044 0.000 2.904 104 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 104 D C -0.306 176.029 176.300 0.059 0.000 1.185 104 D CA 1.766 55.789 54.000 0.037 0.000 0.783 104 D CB -0.600 40.210 40.800 0.016 0.000 0.961 104 D HN 0.748 nan 8.370 nan 0.000 0.409 105 E N -0.819 119.427 120.200 0.078 0.000 2.398 105 E HA 0.347 4.697 4.350 -0.000 0.000 0.280 105 E C -1.538 175.138 176.600 0.126 0.000 1.122 105 E CA -1.095 55.359 56.400 0.089 0.000 0.873 105 E CB 0.393 30.167 29.700 0.124 0.000 1.294 105 E HN -0.103 nan 8.360 nan 0.000 0.435 106 D N 0.937 121.359 120.400 0.038 0.000 2.339 106 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 106 D C -0.282 176.064 176.300 0.076 0.000 1.115 106 D CA -0.224 53.751 54.000 -0.042 0.000 0.917 106 D CB 1.059 41.631 40.800 -0.380 0.000 1.192 106 D HN 0.445 nan 8.370 nan 0.000 0.428 107 I N 1.182 121.803 120.570 0.085 0.000 2.428 107 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 107 I C 0.243 176.317 176.117 -0.072 0.000 1.019 107 I CA -0.454 60.724 61.300 -0.204 0.000 1.351 107 I CB 0.354 38.206 38.000 -0.247 0.000 1.412 107 I HN 0.168 nan 8.210 nan 0.000 0.513 108 N N 4.656 123.228 118.700 -0.213 0.000 2.458 108 N HA 0.003 4.743 4.740 -0.000 0.000 0.258 108 N C 1.146 176.561 175.510 -0.158 0.000 1.219 108 N CA -0.419 52.553 53.050 -0.131 0.000 0.902 108 N CB 1.363 39.761 38.487 -0.149 0.000 1.076 108 N HN 0.471 nan 8.380 nan 0.000 0.455 109 V N 1.915 121.767 119.914 -0.104 0.000 2.453 109 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 109 V C 2.196 178.073 176.094 -0.362 0.000 1.068 109 V CA 1.643 63.853 62.300 -0.150 0.000 1.070 109 V CB -0.601 31.242 31.823 0.034 0.000 0.664 109 V HN 0.791 nan 8.190 nan 0.000 0.461 110 E N 0.420 120.405 120.200 -0.357 0.000 2.047 110 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 110 E C 2.382 178.638 176.600 -0.574 0.000 0.987 110 E CA 1.585 57.588 56.400 -0.661 0.000 0.799 110 E CB -0.058 29.505 29.700 -0.227 0.000 0.752 110 E HN 0.612 nan 8.360 nan 0.000 0.449 111 S N 1.809 117.299 115.700 -0.351 0.000 2.370 111 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 111 S C 1.879 176.278 174.600 -0.335 0.000 1.033 111 S CA 0.878 58.898 58.200 -0.301 0.000 1.011 111 S CB -0.379 62.659 63.200 -0.269 0.000 0.852 111 S HN 0.345 nan 8.310 nan 0.000 0.457 112 L N 1.999 123.015 121.223 -0.345 0.000 2.013 112 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 112 L C 2.053 178.707 176.870 -0.360 0.000 1.073 112 L CA 2.104 56.763 54.840 -0.302 0.000 0.753 112 L CB -1.938 39.953 42.059 -0.280 0.000 0.890 112 L HN 0.293 nan 8.230 nan 0.000 0.432 113 T N -0.131 114.087 114.554 -0.559 0.000 2.708 113 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 113 T C 1.732 175.959 174.700 -0.788 0.000 1.037 113 T CA 1.769 63.426 62.100 -0.740 0.000 1.146 113 T CB -0.190 67.938 68.868 -1.234 0.000 0.865 113 T HN 0.351 nan 8.240 nan 0.000 0.435 114 Q N 1.303 120.603 119.800 -0.832 0.000 2.135 114 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 114 Q C 2.386 178.270 176.000 -0.193 0.000 0.981 114 Q CA 2.013 57.545 55.803 -0.452 0.000 0.856 114 Q CB -0.785 27.835 28.738 -0.195 0.000 0.902 114 Q HN 0.452 nan 8.270 nan 0.000 0.425 115 S N -1.480 114.117 115.700 -0.172 0.000 2.368 115 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 115 S C 1.797 176.410 174.600 0.022 0.000 1.030 115 S CA 1.304 59.499 58.200 -0.009 0.000 0.999 115 S CB -0.355 62.855 63.200 0.017 0.000 0.844 115 S HN 0.308 nan 8.310 nan 0.000 0.459 116 V N 1.153 121.033 119.914 -0.057 0.000 2.307 116 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 116 V C 2.695 178.721 176.094 -0.113 0.000 1.045 116 V CA 1.783 64.029 62.300 -0.089 0.000 1.024 116 V CB -1.287 30.458 31.823 -0.130 0.000 0.651 116 V HN 0.653 nan 8.190 nan 0.000 0.449 117 C N 0.475 119.716 119.300 -0.098 0.000 2.403 117 C HA -0.184 4.276 4.460 -0.000 0.000 0.282 117 C C 2.414 177.426 174.990 0.037 0.000 1.297 117 C CA 1.099 60.120 59.018 0.005 0.000 1.785 117 C CB -1.256 26.541 27.740 0.094 0.000 1.963 117 C HN 0.597 nan 8.230 nan 0.000 0.507 118 D N 0.494 120.892 120.400 -0.003 0.000 2.264 118 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 118 D C 2.008 178.311 176.300 0.005 0.000 0.966 118 D CA 0.802 54.806 54.000 0.007 0.000 0.864 118 D CB -0.238 40.562 40.800 -0.000 0.000 0.933 118 D HN 0.490 nan 8.370 nan 0.000 0.499 119 L N 0.366 121.576 121.223 -0.021 0.000 2.072 119 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 119 L C 2.554 179.564 176.870 0.233 0.000 1.079 119 L CA 0.707 55.586 54.840 0.064 0.000 0.752 119 L CB -0.651 41.451 42.059 0.072 0.000 0.906 119 L HN -0.057 nan 8.230 nan 0.000 0.436 120 A N 1.170 124.166 122.820 0.293 0.000 1.887 120 A HA -0.287 4.033 4.320 -0.000 0.000 0.225 120 A C 2.099 179.871 177.584 0.315 0.000 1.464 120 A CA 2.233 54.470 52.037 0.333 0.000 0.717 120 A CB -1.190 17.950 19.000 0.233 0.000 0.848 120 A HN 0.424 nan 8.150 nan 0.000 0.477 121 L N -0.664 120.715 121.223 0.261 0.000 2.650 121 L HA 0.005 4.345 4.340 -0.000 0.000 0.235 121 L C 0.828 177.715 176.870 0.028 0.000 1.149 121 L CA -0.062 54.925 54.840 0.245 0.000 0.887 121 L CB -0.303 41.780 42.059 0.041 0.000 1.021 121 L HN 0.300 nan 8.230 nan 0.000 0.441 122 R N 1.463 122.044 120.500 0.134 0.000 4.154 122 R HA 0.182 4.522 4.340 -0.000 0.000 0.186 122 R C -0.762 175.595 176.300 0.095 0.000 1.750 122 R CA 0.053 56.173 56.100 0.033 0.000 1.431 122 R CB -0.563 29.758 30.300 0.035 0.000 1.383 122 R HN 0.114 nan 8.270 nan 0.000 0.788 126 R N 2.124 122.604 120.500 -0.034 0.000 2.605 126 R HA 0.174 4.514 4.340 -0.000 0.000 0.271 126 R C -0.353 175.934 176.300 -0.022 0.000 1.418 126 R CA -0.429 55.649 56.100 -0.037 0.000 1.102 126 R CB -0.127 30.122 30.300 -0.086 0.000 1.131 126 R HN 0.088 nan 8.270 nan 0.000 0.554 127 L N 4.729 125.948 121.223 -0.006 0.000 2.264 127 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 127 L C -0.690 176.180 176.870 -0.000 0.000 1.039 127 L CA -0.440 54.399 54.840 -0.001 0.000 0.829 127 L CB 0.790 42.849 42.059 0.001 0.000 1.211 127 L HN 0.794 nan 8.230 nan 0.000 0.427 128 M N 3.116 122.718 119.600 0.003 0.000 2.497 128 M HA 0.053 4.533 4.480 -0.000 0.000 0.189 128 M C 0.347 176.655 176.300 0.013 0.000 0.906 128 M CA 0.146 55.430 55.300 -0.026 0.000 0.749 128 M CB 1.295 33.849 32.600 -0.078 0.000 2.521 128 M HN 0.601 nan 8.290 nan 0.000 0.410 129 S N 3.827 119.519 115.700 -0.012 0.000 2.399 129 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 129 S C 0.638 175.247 174.600 0.014 0.000 1.022 129 S CA 1.146 59.353 58.200 0.011 0.000 0.983 129 S CB -0.199 62.996 63.200 -0.008 0.000 0.803 129 S HN 0.814 nan 8.310 nan 0.000 0.480 130 R N -0.042 120.390 120.500 -0.114 0.000 2.855 130 R HA 0.725 5.065 4.340 -0.000 0.000 0.266 130 R C -3.609 172.302 176.300 -0.649 0.000 1.034 130 R CA -2.367 53.561 56.100 -0.287 0.000 0.944 130 R CB 0.174 30.356 30.300 -0.196 0.000 1.219 130 R HN -0.024 nan 8.270 nan 0.000 0.474 131 P HA 0.135 nan 4.420 nan 0.000 0.277 131 P C -0.944 176.029 177.300 -0.544 0.000 1.276 131 P CA -0.311 62.184 63.100 -1.007 0.000 0.788 131 P CB 0.289 31.460 31.700 -0.883 0.000 1.114 132 F N -0.734 119.085 119.950 -0.218 0.000 2.399 132 F HA 0.365 4.892 4.527 -0.000 0.000 0.342 132 F C 1.740 177.487 175.800 -0.087 0.000 1.106 132 F CA 0.109 58.040 58.000 -0.114 0.000 1.196 132 F CB 0.390 39.346 39.000 -0.072 0.000 1.163 132 F HN 0.265 nan 8.300 nan 0.000 0.547 133 G N 2.263 111.150 108.800 0.144 0.000 3.782 133 G HA2 0.398 4.358 3.960 -0.000 0.000 0.288 133 G HA3 0.398 4.358 3.960 -0.000 0.000 0.288 133 G C -1.041 173.908 174.900 0.081 0.000 1.300 133 G CA -0.051 45.096 45.100 0.079 0.000 1.261 133 G HN 0.497 nan 8.290 nan 0.000 0.591 134 V N -0.662 119.309 119.914 0.096 0.000 3.048 134 V HA 0.844 4.964 4.120 -0.000 0.000 0.303 134 V C -1.082 175.042 176.094 0.051 0.000 1.214 134 V CA -0.471 61.863 62.300 0.056 0.000 0.984 134 V CB 2.011 33.848 31.823 0.023 0.000 1.054 134 V HN 0.525 nan 8.190 nan 0.000 0.430 135 A N 5.822 128.681 122.820 0.066 0.000 2.330 135 A HA 0.990 5.310 4.320 -0.000 0.000 0.329 135 A C -1.311 176.328 177.584 0.092 0.000 1.135 135 A CA -0.765 51.335 52.037 0.105 0.000 0.817 135 A CB 1.504 20.633 19.000 0.215 0.000 1.269 135 A HN 0.955 nan 8.150 nan 0.000 0.469 136 L N 0.670 121.970 121.223 0.128 0.000 2.401 136 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 136 L C -1.115 175.859 176.870 0.173 0.000 0.991 136 L CA -0.408 54.489 54.840 0.095 0.000 0.818 136 L CB 1.995 44.062 42.059 0.013 0.000 1.321 136 L HN 0.553 nan 8.230 nan 0.000 0.413 137 L N 4.171 125.459 121.223 0.109 0.000 2.295 137 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 137 L C -0.590 176.344 176.870 0.106 0.000 1.018 137 L CA -0.304 54.607 54.840 0.119 0.000 0.841 137 L CB 1.495 43.581 42.059 0.044 0.000 1.218 137 L HN 0.474 nan 8.230 nan 0.000 0.424 138 I N 3.282 123.944 120.570 0.153 0.000 2.321 138 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 138 I C 0.255 176.482 176.117 0.183 0.000 0.998 138 I CA -0.169 61.200 61.300 0.115 0.000 1.227 138 I CB 1.705 39.739 38.000 0.058 0.000 1.368 138 I HN 0.581 nan 8.210 nan 0.000 0.466 139 A N 4.731 127.634 122.820 0.139 0.000 2.365 139 A HA 0.987 5.307 4.320 -0.000 0.000 0.318 139 A C -0.151 177.533 177.584 0.167 0.000 1.091 139 A CA -0.345 51.796 52.037 0.174 0.000 0.763 139 A CB 1.697 20.797 19.000 0.167 0.000 1.248 139 A HN 0.861 nan 8.150 nan 0.000 0.442 140 G N 0.199 109.124 108.800 0.208 0.000 2.428 140 G HA2 0.536 4.496 3.960 -0.000 0.000 0.304 140 G HA3 0.536 4.496 3.960 -0.000 0.000 0.304 140 G C -1.767 173.292 174.900 0.264 0.000 1.303 140 G CA -0.354 44.857 45.100 0.185 0.000 0.825 140 G HN 1.258 nan 8.290 nan 0.000 0.484 141 H N 0.206 119.328 119.070 0.087 0.000 2.996 141 H HA 0.624 5.180 4.556 -0.000 0.000 0.368 141 H C -1.707 173.660 175.328 0.065 0.000 1.185 141 H CA 0.052 56.090 56.048 -0.016 0.000 1.160 141 H CB 2.607 32.234 29.762 -0.226 0.000 1.820 141 H HN 0.854 nan 8.280 nan 0.000 0.547 142 D N 1.397 121.401 120.400 -0.660 0.000 2.643 142 D HA 0.406 5.046 4.640 -0.000 0.000 0.283 142 D C -0.097 175.891 176.300 -0.520 0.000 1.242 142 D CA -0.307 53.508 54.000 -0.309 0.000 0.863 142 D CB 0.757 41.510 40.800 -0.078 0.000 1.382 142 D HN 0.415 nan 8.370 nan 0.000 0.444 143 A N -0.502 122.206 122.820 -0.186 0.000 2.238 143 A HA 0.051 4.371 4.320 -0.000 0.000 0.208 143 A C 0.771 178.298 177.584 -0.095 0.000 1.177 143 A CA 0.444 52.414 52.037 -0.112 0.000 0.804 143 A CB -0.437 18.553 19.000 -0.015 0.000 0.823 143 A HN 0.547 nan 8.150 nan 0.000 0.482 144 D N -0.459 119.878 120.400 -0.105 0.000 2.349 144 D HA 0.173 4.813 4.640 -0.000 0.000 0.214 144 D C 0.982 177.250 176.300 -0.053 0.000 1.063 144 D CA 0.836 54.801 54.000 -0.058 0.000 0.847 144 D CB 0.690 41.466 40.800 -0.039 0.000 0.933 144 D HN 0.457 nan 8.370 nan 0.000 0.513 145 G N -0.309 108.352 108.800 -0.231 0.000 3.214 145 G HA2 0.312 4.272 3.960 -0.000 0.000 0.188 145 G HA3 0.312 4.272 3.960 -0.000 0.000 0.188 145 G C -1.207 173.521 174.900 -0.287 0.000 1.126 145 G CA -0.609 44.292 45.100 -0.331 0.000 0.796 145 G HN -0.050 nan 8.290 nan 0.000 0.631 146 Y N 1.090 121.489 120.300 0.165 0.000 2.442 146 Y HA 0.481 5.031 4.550 0.000 0.000 0.330 146 Y C 0.824 176.780 175.900 0.094 0.000 1.129 146 Y CA 0.492 58.704 58.100 0.186 0.000 1.365 146 Y CB 0.828 39.408 38.460 0.200 0.000 1.233 146 Y HN 0.233 nan 8.280 nan 0.000 0.529 147 Q N 2.351 122.295 119.800 0.239 0.000 2.389 147 Q HA 0.606 4.946 4.340 -0.000 0.000 0.277 147 Q C -1.878 174.163 176.000 0.068 0.000 1.082 147 Q CA -1.153 54.704 55.803 0.090 0.000 0.810 147 Q CB 2.943 31.786 28.738 0.174 0.000 1.374 147 Q HN 0.556 nan 8.270 nan 0.000 0.422 148 L N 1.970 123.105 121.223 -0.148 0.000 2.381 148 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 148 L C -1.974 174.742 176.870 -0.255 0.000 0.988 148 L CA -0.138 54.665 54.840 -0.061 0.000 0.824 148 L CB 1.016 43.062 42.059 -0.022 0.000 1.263 148 L HN 0.536 nan 8.230 nan 0.000 0.410 149 F N 3.242 123.289 119.950 0.162 0.000 2.563 149 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 149 F C -0.361 175.622 175.800 0.306 0.000 1.076 149 F CA -0.518 57.621 58.000 0.232 0.000 0.921 149 F CB 1.741 40.810 39.000 0.115 0.000 1.209 149 F HN 0.505 nan 8.300 nan 0.000 0.462 150 H N 1.760 121.132 119.070 0.502 0.000 2.587 150 H HA 0.776 5.332 4.556 -0.000 0.000 0.325 150 H C -1.467 174.098 175.328 0.395 0.000 1.012 150 H CA -0.854 55.426 56.048 0.386 0.000 1.213 150 H CB 1.202 31.246 29.762 0.469 0.000 1.431 150 H HN 0.784 nan 8.280 nan 0.000 0.492 151 A N 5.461 128.412 122.820 0.219 0.000 2.304 151 A HA 0.346 4.666 4.320 -0.000 0.000 0.314 151 A C -0.625 176.935 177.584 -0.040 0.000 1.187 151 A CA -0.768 51.319 52.037 0.084 0.000 0.810 151 A CB 0.964 19.992 19.000 0.046 0.000 1.183 151 A HN 0.856 nan 8.150 nan 0.000 0.487 152 E N 2.790 122.940 120.200 -0.083 0.000 2.232 152 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 152 E C -2.045 174.581 176.600 0.044 0.000 0.973 152 E CA -1.968 54.403 56.400 -0.048 0.000 0.849 152 E CB 1.237 30.883 29.700 -0.089 0.000 1.198 152 E HN 0.324 nan 8.360 nan 0.000 0.407 153 P HA -0.159 nan 4.420 nan 0.000 0.228 153 P C 1.068 178.430 177.300 0.102 0.000 1.151 153 P CA 0.992 64.162 63.100 0.117 0.000 0.770 153 P CB 0.114 31.865 31.700 0.085 0.000 0.786 154 S N -1.466 114.282 115.700 0.080 0.000 2.382 154 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 154 S C 1.884 176.546 174.600 0.104 0.000 1.027 154 S CA 1.345 59.596 58.200 0.084 0.000 0.991 154 S CB -1.367 61.873 63.200 0.066 0.000 0.823 154 S HN 0.289 nan 8.310 nan 0.000 0.469 155 G N 0.529 109.393 108.800 0.107 0.000 2.192 155 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 155 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 155 G C 0.209 175.177 174.900 0.113 0.000 0.999 155 G CA 0.151 45.319 45.100 0.114 0.000 0.659 155 G HN 1.199 nan 8.290 nan 0.000 0.503 156 T N -0.721 113.885 114.554 0.087 0.000 2.944 156 T HA 0.850 5.200 4.350 -0.000 0.000 0.284 156 T C -0.355 174.425 174.700 0.133 0.000 1.010 156 T CA -0.261 61.855 62.100 0.027 0.000 1.025 156 T CB 2.251 71.092 68.868 -0.046 0.000 1.079 156 T HN 1.554 nan 8.240 nan 0.000 0.516 157 F N -1.115 118.794 119.950 -0.069 0.000 2.641 157 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 157 F C -2.019 173.773 175.800 -0.014 0.000 1.105 157 F CA -1.698 56.321 58.000 0.031 0.000 0.964 157 F CB 0.961 39.988 39.000 0.045 0.000 1.294 157 F HN 0.626 nan 8.300 nan 0.000 0.442 158 Y N 0.810 121.285 120.300 0.292 0.000 2.630 158 Y HA 0.662 5.212 4.550 0.000 0.000 0.337 158 Y C -0.458 175.542 175.900 0.166 0.000 1.051 158 Y CA -1.167 56.973 58.100 0.065 0.000 1.121 158 Y CB 2.055 40.392 38.460 -0.205 0.000 1.299 158 Y HN 0.757 nan 8.280 nan 0.000 0.498 159 R N 1.600 122.090 120.500 -0.017 0.000 2.360 159 R HA 0.433 4.773 4.340 -0.000 0.000 0.318 159 R C -2.118 173.962 176.300 -0.366 0.000 0.950 159 R CA -0.410 55.473 56.100 -0.361 0.000 0.837 159 R CB 0.525 30.508 30.300 -0.527 0.000 1.165 159 R HN 0.690 nan 8.270 nan 0.000 0.458 160 Y N 1.865 122.048 120.300 -0.196 0.000 2.487 160 Y HA 0.280 4.830 4.550 -0.000 0.000 0.337 160 Y C 1.097 176.803 175.900 -0.324 0.000 1.076 160 Y CA -0.633 57.332 58.100 -0.225 0.000 1.115 160 Y CB 1.936 40.287 38.460 -0.181 0.000 1.235 160 Y HN 0.625 nan 8.280 nan 0.000 0.468 161 N N 0.777 119.268 118.700 -0.348 0.000 2.354 161 N HA 0.240 4.980 4.740 -0.000 0.000 0.179 161 N C -0.507 174.679 175.510 -0.540 0.000 1.021 161 N CA 0.673 53.325 53.050 -0.664 0.000 0.887 161 N CB 0.304 37.750 38.487 -1.734 0.000 0.974 161 N HN 0.596 nan 8.380 nan 0.000 0.437 162 A N 0.350 122.931 122.820 -0.398 0.000 2.566 162 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 162 A C -1.490 175.968 177.584 -0.209 0.000 1.059 162 A CA -0.566 51.341 52.037 -0.218 0.000 0.691 162 A CB 1.736 20.634 19.000 -0.169 0.000 1.282 162 A HN 0.012 nan 8.150 nan 0.000 0.401 163 K N 0.407 120.650 120.400 -0.262 0.000 2.557 163 K HA 0.795 5.115 4.320 -0.000 0.000 0.261 163 K C -1.508 174.875 176.600 -0.361 0.000 0.932 163 K CA 0.487 56.469 56.287 -0.508 0.000 0.829 163 K CB 2.029 33.987 32.500 -0.903 0.000 1.358 163 K HN 1.889 nan 8.250 nan 0.000 0.430 164 A N 4.349 126.949 122.820 -0.366 0.000 2.359 164 A HA 0.776 5.096 4.320 -0.000 0.000 0.303 164 A C -0.892 176.528 177.584 -0.273 0.000 1.066 164 A CA -0.775 51.112 52.037 -0.249 0.000 0.730 164 A CB 0.252 19.157 19.000 -0.159 0.000 1.211 164 A HN 0.786 nan 8.150 nan 0.000 0.439 165 I N -0.357 120.077 120.570 -0.227 0.000 2.846 165 I HA 0.999 5.169 4.170 -0.000 0.000 0.307 165 I C 0.299 176.363 176.117 -0.089 0.000 1.053 165 I CA -0.414 60.779 61.300 -0.179 0.000 1.050 165 I CB 2.300 40.187 38.000 -0.188 0.000 1.239 165 I HN 1.614 nan 8.210 nan 0.000 0.439 166 G N 2.676 111.446 108.800 -0.049 0.000 2.408 166 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.682 166 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.682 166 G C 0.261 175.147 174.900 -0.023 0.000 1.303 166 G CA -0.114 44.970 45.100 -0.026 0.000 0.966 166 G HN 1.332 nan 8.290 nan 0.000 0.560 167 S N -1.091 114.601 115.700 -0.014 0.000 2.380 167 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 167 S C 2.354 176.944 174.600 -0.017 0.000 1.043 167 S CA 2.466 60.660 58.200 -0.011 0.000 1.038 167 S CB -0.582 62.614 63.200 -0.007 0.000 0.872 167 S HN 2.245 nan 8.310 nan 0.000 0.456 168 G N 1.074 109.860 108.800 -0.023 0.000 3.088 168 G HA2 0.240 4.200 3.960 -0.000 0.000 0.212 168 G HA3 0.240 4.200 3.960 -0.000 0.000 0.212 168 G C 1.314 176.192 174.900 -0.037 0.000 1.173 168 G CA 0.494 45.578 45.100 -0.026 0.000 0.779 168 G HN 0.680 nan 8.290 nan 0.000 0.540 169 S N 2.470 118.142 115.700 -0.048 0.000 2.444 169 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 169 S C 2.180 176.743 174.600 -0.061 0.000 1.042 169 S CA 1.795 59.954 58.200 -0.070 0.000 1.132 169 S CB -0.696 62.453 63.200 -0.085 0.000 1.099 169 S HN 0.511 nan 8.310 nan 0.000 0.417 170 E N 2.827 122.999 120.200 -0.046 0.000 2.233 170 E HA -0.216 4.134 4.350 -0.000 0.000 0.210 170 E C 2.034 178.616 176.600 -0.030 0.000 1.046 170 E CA 2.039 58.418 56.400 -0.035 0.000 0.844 170 E CB -1.619 28.069 29.700 -0.020 0.000 0.741 170 E HN 0.649 nan 8.360 nan 0.000 0.465 171 G N 1.058 109.842 108.800 -0.027 0.000 2.404 171 G HA2 0.040 4.000 3.960 -0.000 0.000 0.213 171 G HA3 0.040 4.000 3.960 -0.000 0.000 0.213 171 G C 1.887 176.772 174.900 -0.024 0.000 1.189 171 G CA 1.609 46.696 45.100 -0.020 0.000 0.796 171 G HN 0.547 nan 8.290 nan 0.000 0.532 172 A N 0.357 123.157 122.820 -0.033 0.000 1.908 172 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 172 A C 2.314 179.871 177.584 -0.045 0.000 1.181 172 A CA 2.419 54.434 52.037 -0.037 0.000 0.627 172 A CB -0.508 18.463 19.000 -0.048 0.000 0.818 172 A HN 0.411 nan 8.150 nan 0.000 0.445 173 Q N -0.248 119.514 119.800 -0.065 0.000 2.124 173 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 173 Q C 2.049 178.026 176.000 -0.039 0.000 0.977 173 Q CA 2.072 57.828 55.803 -0.079 0.000 0.850 173 Q CB -0.625 28.049 28.738 -0.107 0.000 0.901 173 Q HN 0.575 nan 8.270 nan 0.000 0.429 174 A N -0.005 122.800 122.820 -0.026 0.000 1.902 174 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 174 A C 2.024 179.610 177.584 0.004 0.000 1.181 174 A CA 1.796 53.828 52.037 -0.008 0.000 0.623 174 A CB -0.757 18.239 19.000 -0.007 0.000 0.818 174 A HN 0.504 nan 8.150 nan 0.000 0.443 175 E N 0.280 120.481 120.200 0.001 0.000 2.023 175 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 175 E C 1.813 178.432 176.600 0.031 0.000 1.003 175 E CA 1.573 57.980 56.400 0.012 0.000 0.809 175 E CB -0.490 29.212 29.700 0.004 0.000 0.755 175 E HN 0.552 nan 8.360 nan 0.000 0.449 176 L N 0.249 121.488 121.223 0.028 0.000 2.129 176 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 176 L C 2.446 179.378 176.870 0.103 0.000 1.087 176 L CA 0.493 55.372 54.840 0.065 0.000 0.757 176 L CB -0.510 41.560 42.059 0.017 0.000 0.896 176 L HN 0.316 nan 8.230 nan 0.000 0.434 177 L N -0.029 121.230 121.223 0.061 0.000 2.079 177 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 177 L C 2.257 179.188 176.870 0.103 0.000 1.081 177 L CA 1.820 56.705 54.840 0.074 0.000 0.752 177 L CB -1.084 40.999 42.059 0.039 0.000 0.896 177 L HN 0.461 nan 8.230 nan 0.000 0.433 178 N N -0.838 117.910 118.700 0.080 0.000 2.258 178 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 178 N C 1.563 177.118 175.510 0.074 0.000 1.029 178 N CA 0.592 53.682 53.050 0.067 0.000 0.857 178 N CB 0.033 38.544 38.487 0.039 0.000 1.008 178 N HN 0.262 nan 8.380 nan 0.000 0.433 179 E N 0.665 120.910 120.200 0.076 0.000 2.058 179 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 179 E C 0.857 177.501 176.600 0.073 0.000 0.997 179 E CA 0.549 56.985 56.400 0.061 0.000 0.801 179 E CB -0.414 29.322 29.700 0.060 0.000 0.746 179 E HN 0.357 nan 8.360 nan 0.000 0.450 185 T N -1.541 112.962 114.554 -0.086 0.000 2.923 185 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 185 T C 0.624 175.295 174.700 -0.049 0.000 0.995 185 T CA -0.581 61.483 62.100 -0.061 0.000 0.985 185 T CB 1.499 70.338 68.868 -0.048 0.000 1.114 185 T HN 0.484 nan 8.240 nan 0.000 0.548 186 L N 0.774 121.970 121.223 -0.046 0.000 2.017 186 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 186 L C 2.659 179.527 176.870 -0.004 0.000 1.073 186 L CA 1.747 56.567 54.840 -0.033 0.000 0.745 186 L CB -0.734 41.303 42.059 -0.038 0.000 0.894 186 L HN 0.644 nan 8.230 nan 0.000 0.432 187 K N -0.028 120.367 120.400 -0.009 0.000 2.044 187 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 187 K C 1.996 178.596 176.600 -0.001 0.000 1.049 187 K CA 2.037 58.323 56.287 -0.002 0.000 0.927 187 K CB -0.253 32.237 32.500 -0.017 0.000 0.713 187 K HN 0.554 nan 8.250 nan 0.000 0.443 188 E N 0.105 120.295 120.200 -0.016 0.000 2.038 188 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 188 E C 2.018 178.615 176.600 -0.006 0.000 1.000 188 E CA 1.207 57.594 56.400 -0.021 0.000 0.803 188 E CB -0.179 29.494 29.700 -0.045 0.000 0.750 188 E HN 0.312 nan 8.360 nan 0.000 0.448 189 A N 1.362 124.182 122.820 -0.001 0.000 1.978 189 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 189 A C 1.900 179.499 177.584 0.025 0.000 1.170 189 A CA 1.693 53.744 52.037 0.023 0.000 0.636 189 A CB -0.482 18.539 19.000 0.035 0.000 0.810 189 A HN 0.217 nan 8.150 nan 0.000 0.448 190 E N -0.455 119.765 120.200 0.032 0.000 2.017 190 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 190 E C 1.852 178.474 176.600 0.037 0.000 0.997 190 E CA 1.191 57.622 56.400 0.053 0.000 0.804 190 E CB -0.247 29.518 29.700 0.109 0.000 0.757 190 E HN 0.404 nan 8.360 nan 0.000 0.448 191 L N 0.663 121.903 121.223 0.028 0.000 2.046 191 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 191 L C 2.454 179.331 176.870 0.012 0.000 1.077 191 L CA 1.214 56.064 54.840 0.017 0.000 0.747 191 L CB -1.265 40.799 42.059 0.008 0.000 0.896 191 L HN 0.235 nan 8.230 nan 0.000 0.432 192 L N -0.651 120.579 121.223 0.012 0.000 2.042 192 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 192 L C 2.459 179.336 176.870 0.013 0.000 1.076 192 L CA 1.611 56.460 54.840 0.014 0.000 0.749 192 L CB -0.648 41.426 42.059 0.025 0.000 0.893 192 L HN 0.009 nan 8.230 nan 0.000 0.432 193 V N -0.800 119.120 119.914 0.010 0.000 2.307 193 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 193 V C 2.507 178.598 176.094 -0.006 0.000 1.045 193 V CA 1.549 63.847 62.300 -0.003 0.000 1.024 193 V CB -0.626 31.187 31.823 -0.016 0.000 0.651 193 V HN 0.418 nan 8.190 nan 0.000 0.449 194 L N 0.151 121.375 121.223 0.001 0.000 2.127 194 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 194 L C 2.331 179.202 176.870 0.002 0.000 1.089 194 L CA 1.928 56.770 54.840 0.003 0.000 0.757 194 L CB -0.831 41.237 42.059 0.015 0.000 0.899 194 L HN 0.330 nan 8.230 nan 0.000 0.434 195 K N -0.279 120.123 120.400 0.002 0.000 1.980 195 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 195 K C 2.094 178.693 176.600 -0.002 0.000 1.043 195 K CA 1.451 57.738 56.287 0.001 0.000 0.938 195 K CB -0.246 32.255 32.500 0.002 0.000 0.724 195 K HN 0.258 nan 8.250 nan 0.000 0.438 196 I N 1.831 122.400 120.570 -0.003 0.000 2.399 196 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 196 I C 2.256 178.365 176.117 -0.013 0.000 1.146 196 I CA 0.931 62.226 61.300 -0.008 0.000 1.412 196 I CB -0.213 37.781 38.000 -0.010 0.000 1.076 196 I HN 0.292 nan 8.210 nan 0.000 0.432 197 L N 0.566 121.782 121.223 -0.012 0.000 2.072 197 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 197 L C 2.666 179.530 176.870 -0.010 0.000 1.079 197 L CA 1.336 56.167 54.840 -0.014 0.000 0.752 197 L CB -0.448 41.602 42.059 -0.014 0.000 0.906 197 L HN 0.219 nan 8.230 nan 0.000 0.436 198 K N -0.059 120.337 120.400 -0.006 0.000 2.103 198 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 198 K C 2.060 178.657 176.600 -0.005 0.000 1.048 198 K CA 1.438 57.722 56.287 -0.004 0.000 0.930 198 K CB 0.061 32.560 32.500 -0.002 0.000 0.716 198 K HN 0.363 nan 8.250 nan 0.000 0.444 199 Q N 0.066 119.863 119.800 -0.006 0.000 1.993 199 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 199 Q C 2.130 178.125 176.000 -0.008 0.000 0.984 199 Q CA 1.977 57.776 55.803 -0.006 0.000 0.837 199 Q CB -0.143 28.591 28.738 -0.006 0.000 0.902 199 Q HN 0.391 nan 8.270 nan 0.000 0.423 200 V N -2.206 117.702 119.914 -0.011 0.000 3.306 200 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 200 V C 0.916 177.004 176.094 -0.010 0.000 1.149 200 V CA 0.369 62.662 62.300 -0.012 0.000 1.143 200 V CB -0.398 31.415 31.823 -0.017 0.000 0.767 200 V HN 0.153 nan 8.190 nan 0.000 0.476 201 M N 1.769 121.364 119.600 -0.009 0.000 2.185 201 M HA 0.323 4.803 4.480 -0.000 0.000 0.357 201 M C 0.565 176.862 176.300 -0.005 0.000 1.260 201 M CA 0.040 55.336 55.300 -0.007 0.000 1.124 201 M CB 0.779 33.375 32.600 -0.007 0.000 1.600 201 M HN 0.299 nan 8.290 nan 0.000 0.467 206 K N 2.061 122.461 120.400 -0.001 0.000 2.292 206 K HA 0.246 4.566 4.320 -0.000 0.000 0.290 206 K C 0.192 176.792 176.600 0.000 0.000 1.083 206 K CA -0.310 55.977 56.287 -0.000 0.000 0.918 206 K CB 0.191 32.691 32.500 -0.000 0.000 1.089 206 K HN 0.564 nan 8.250 nan 0.000 0.473 207 L N 5.845 127.068 121.223 -0.000 0.000 2.628 207 L HA -0.061 4.279 4.340 -0.000 0.000 0.274 207 L C -0.334 176.537 176.870 0.003 0.000 1.209 207 L CA 0.644 55.485 54.840 0.001 0.000 0.930 207 L CB 0.117 42.177 42.059 0.000 0.000 1.183 207 L HN 0.801 nan 8.230 nan 0.000 0.492 208 D N 4.108 124.511 120.400 0.004 0.000 2.610 208 D HA 0.116 4.756 4.640 -0.000 0.000 0.271 208 D C -0.932 175.374 176.300 0.009 0.000 1.174 208 D CA -0.702 53.301 54.000 0.006 0.000 0.949 208 D CB 0.813 41.616 40.800 0.005 0.000 1.430 208 D HN 0.512 nan 8.370 nan 0.000 0.467 209 E N 0.883 121.090 120.200 0.012 0.000 1.774 209 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 209 E C 0.183 176.791 176.600 0.015 0.000 1.207 209 E CA -0.084 56.326 56.400 0.017 0.000 1.054 209 E CB -1.173 28.539 29.700 0.019 0.000 1.074 209 E HN 0.817 nan 8.360 nan 0.000 0.433 210 A N 2.608 125.429 122.820 0.002 0.000 2.598 210 A HA -0.239 4.081 4.320 -0.000 0.000 0.678 210 A C -0.151 177.432 177.584 -0.002 0.000 1.018 210 A CA 1.196 53.231 52.037 -0.002 0.000 1.181 210 A CB -0.640 18.359 19.000 -0.001 0.000 3.481 210 A HN 0.855 nan 8.150 nan 0.000 0.561 211 Q N 0.402 120.194 119.800 -0.014 0.000 2.289 211 Q HA 0.750 5.090 4.340 -0.000 0.000 0.270 211 Q C -1.420 174.534 176.000 -0.076 0.000 1.038 211 Q CA -0.775 55.014 55.803 -0.025 0.000 0.812 211 Q CB 1.345 30.075 28.738 -0.014 0.000 1.300 211 Q HN 0.881 nan 8.270 nan 0.000 0.427 212 L N 1.910 123.055 121.223 -0.129 0.000 2.322 212 L HA 0.803 5.143 4.340 -0.000 0.000 0.269 212 L C -0.448 176.040 176.870 -0.638 0.000 1.012 212 L CA -0.581 54.056 54.840 -0.338 0.000 0.815 212 L CB 2.193 44.055 42.059 -0.328 0.000 1.295 212 L HN 0.942 nan 8.230 nan 0.000 0.438 213 S N -0.109 115.078 115.700 -0.854 0.000 2.636 213 S HA 0.756 5.226 4.470 -0.000 0.000 0.266 213 S C -1.000 173.190 174.600 -0.684 0.000 1.147 213 S CA -0.702 56.971 58.200 -0.877 0.000 0.815 213 S CB 1.524 64.387 63.200 -0.562 0.000 1.119 213 S HN 1.040 nan 8.310 nan 0.000 0.470 214 C N -0.116 118.883 119.300 -0.502 0.000 3.295 214 C HA 0.913 5.373 4.460 -0.000 0.000 0.341 214 C C -1.786 173.136 174.990 -0.114 0.000 1.418 214 C CA -0.642 58.251 59.018 -0.210 0.000 1.240 214 C CB 0.157 27.859 27.740 -0.063 0.000 1.562 214 C HN 1.590 nan 8.230 nan 0.000 0.457 215 I N 2.208 122.816 120.570 0.062 0.000 2.512 215 I HA 0.746 4.916 4.170 -0.000 0.000 0.287 215 I C -0.169 176.100 176.117 0.252 0.000 1.069 215 I CA -0.101 61.317 61.300 0.197 0.000 1.056 215 I CB 1.937 40.127 38.000 0.317 0.000 1.229 215 I HN 1.200 nan 8.210 nan 0.000 0.429 216 T N 2.609 117.303 114.554 0.232 0.000 2.893 216 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 216 T C 0.709 175.507 174.700 0.165 0.000 1.028 216 T CA -0.790 61.471 62.100 0.268 0.000 0.995 216 T CB 1.918 70.856 68.868 0.117 0.000 1.051 216 T HN 0.757 nan 8.240 nan 0.000 0.470 217 K N 0.733 121.154 120.400 0.034 0.000 2.103 217 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 217 K C 2.063 178.616 176.600 -0.079 0.000 1.048 217 K CA 1.532 57.632 56.287 -0.312 0.000 0.930 217 K CB -0.032 32.112 32.500 -0.592 0.000 0.716 217 K HN 0.763 nan 8.250 nan 0.000 0.444 218 Q N 0.118 119.917 119.800 -0.002 0.000 2.020 218 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 218 Q C 0.440 176.459 176.000 0.031 0.000 0.974 218 Q CA 2.066 57.878 55.803 0.014 0.000 0.829 218 Q CB 0.256 29.007 28.738 0.022 0.000 0.894 218 Q HN 0.374 nan 8.270 nan 0.000 0.433 219 D N -0.917 119.512 120.400 0.048 0.000 2.398 219 D HA 0.246 4.886 4.640 -0.000 0.000 0.210 219 D C 0.385 176.738 176.300 0.087 0.000 1.094 219 D CA 0.647 54.680 54.000 0.056 0.000 0.839 219 D CB 0.902 41.727 40.800 0.042 0.000 0.963 219 D HN 0.472 nan 8.370 nan 0.000 0.506 220 G N 1.259 110.127 108.800 0.113 0.000 2.645 220 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 220 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 220 G C -0.377 174.645 174.900 0.204 0.000 1.322 220 G CA -0.586 44.621 45.100 0.178 0.000 0.898 220 G HN 0.259 nan 8.290 nan 0.000 0.573 221 F N 2.262 122.271 119.950 0.099 0.000 2.506 221 F HA 0.608 5.135 4.527 -0.000 0.000 0.371 221 F C 0.496 176.340 175.800 0.074 0.000 1.078 221 F CA -0.055 57.992 58.000 0.079 0.000 1.195 221 F CB 0.521 39.554 39.000 0.056 0.000 1.099 221 F HN 0.394 nan 8.300 nan 0.000 0.548 222 K N 7.768 127.854 120.400 -0.524 0.000 2.469 222 K HA 0.473 4.793 4.320 -0.000 0.000 0.254 222 K C -1.128 175.157 176.600 -0.526 0.000 0.939 222 K CA -0.641 55.449 56.287 -0.328 0.000 0.812 222 K CB 2.588 35.054 32.500 -0.056 0.000 1.301 222 K HN 0.622 nan 8.250 nan 0.000 0.433 223 I N 2.975 123.394 120.570 -0.251 0.000 2.330 223 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 223 I C -0.040 176.124 176.117 0.078 0.000 1.001 223 I CA -0.859 60.341 61.300 -0.167 0.000 1.193 223 I CB 0.618 38.587 38.000 -0.051 0.000 1.345 223 I HN 0.401 nan 8.210 nan 0.000 0.461 224 Y N 5.353 125.583 120.300 -0.117 0.000 2.802 224 Y HA -0.086 4.464 4.550 -0.000 0.000 0.333 224 Y C 1.037 176.910 175.900 -0.045 0.000 1.244 224 Y CA -0.970 57.086 58.100 -0.073 0.000 1.558 224 Y CB 0.203 38.625 38.460 -0.064 0.000 1.233 224 Y HN 0.572 nan 8.280 nan 0.000 0.547 225 D N 3.018 123.482 120.400 0.106 0.000 2.372 225 D HA -0.045 4.594 4.640 -0.000 0.000 0.243 225 D C 0.324 176.656 176.300 0.052 0.000 1.121 225 D CA -0.215 53.819 54.000 0.057 0.000 0.898 225 D CB 0.680 41.496 40.800 0.026 0.000 1.202 225 D HN 0.651 nan 8.370 nan 0.000 0.428 226 N N 1.215 119.939 118.700 0.041 0.000 2.103 226 N HA -0.314 4.426 4.740 -0.000 0.000 0.200 226 N C 1.162 176.685 175.510 0.022 0.000 1.016 226 N CA 2.081 55.150 53.050 0.033 0.000 0.890 226 N CB -0.172 38.328 38.487 0.022 0.000 1.075 226 N HN 0.533 nan 8.380 nan 0.000 0.506 227 E N 0.832 121.037 120.200 0.009 0.000 2.108 227 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 227 E C 1.832 178.424 176.600 -0.014 0.000 1.022 227 E CA 1.356 57.754 56.400 -0.004 0.000 0.823 227 E CB -0.157 29.537 29.700 -0.011 0.000 0.744 227 E HN 0.357 nan 8.360 nan 0.000 0.456 228 K N -0.256 120.129 120.400 -0.025 0.000 2.057 228 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 228 K C 2.035 178.619 176.600 -0.027 0.000 1.049 228 K CA 1.751 57.998 56.287 -0.068 0.000 0.931 228 K CB -0.142 32.267 32.500 -0.152 0.000 0.714 228 K HN 0.103 nan 8.250 nan 0.000 0.440 229 T N 0.769 115.350 114.554 0.045 0.000 2.737 229 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 229 T C 1.826 176.551 174.700 0.042 0.000 1.038 229 T CA 1.206 63.359 62.100 0.088 0.000 1.144 229 T CB -0.346 68.585 68.868 0.103 0.000 0.866 229 T HN 0.427 nan 8.240 nan 0.000 0.434 230 A N 2.035 124.869 122.820 0.023 0.000 1.869 230 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 230 A C 2.137 179.724 177.584 0.005 0.000 1.203 230 A CA 2.254 54.298 52.037 0.012 0.000 0.638 230 A CB -0.864 18.140 19.000 0.006 0.000 0.831 230 A HN 0.654 nan 8.150 nan 0.000 0.450 231 E N -0.282 119.915 120.200 -0.005 0.000 2.070 231 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 231 E C 1.989 178.584 176.600 -0.008 0.000 1.004 231 E CA 1.312 57.705 56.400 -0.012 0.000 0.805 231 E CB -0.400 29.285 29.700 -0.026 0.000 0.744 231 E HN 0.622 nan 8.360 nan 0.000 0.451 232 L N 0.972 122.194 121.223 -0.002 0.000 2.079 232 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 232 L C 1.617 178.495 176.870 0.014 0.000 1.081 232 L CA 0.503 55.349 54.840 0.010 0.000 0.752 232 L CB -0.201 41.881 42.059 0.040 0.000 0.896 232 L HN 0.112 nan 8.230 nan 0.000 0.433 236 E N 1.616 121.814 120.200 -0.004 0.000 2.097 236 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 236 E C 1.913 178.511 176.600 -0.004 0.000 1.000 236 E CA 1.475 57.871 56.400 -0.006 0.000 0.804 236 E CB 0.033 29.728 29.700 -0.008 0.000 0.740 236 E HN 0.391 nan 8.360 nan 0.000 0.454 237 L N 1.043 122.266 121.223 -0.000 0.000 2.012 237 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 237 L C 2.650 179.519 176.870 -0.001 0.000 1.073 237 L CA 1.901 56.741 54.840 0.001 0.000 0.748 237 L CB -0.475 41.586 42.059 0.004 0.000 0.891 237 L HN 0.175 nan 8.230 nan 0.000 0.431 238 K N 0.162 120.561 120.400 -0.001 0.000 2.020 238 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 238 K C 1.792 178.390 176.600 -0.003 0.000 1.050 238 K CA 2.253 58.539 56.287 -0.002 0.000 0.929 238 K CB -0.118 32.381 32.500 -0.001 0.000 0.714 238 K HN 0.416 nan 8.250 nan 0.000 0.443 239 E N 0.289 120.487 120.200 -0.004 0.000 2.085 239 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 239 E C 2.006 178.602 176.600 -0.006 0.000 0.994 239 E CA 1.458 57.855 56.400 -0.005 0.000 0.801 239 E CB 0.065 29.761 29.700 -0.006 0.000 0.743 239 E HN 0.289 nan 8.360 nan 0.000 0.453 240 K N 0.536 120.932 120.400 -0.006 0.000 2.217 240 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 240 K C 1.930 178.527 176.600 -0.006 0.000 1.051 240 K CA 0.784 57.067 56.287 -0.007 0.000 0.952 240 K CB 0.101 32.596 32.500 -0.008 0.000 0.736 240 K HN 0.185 nan 8.250 nan 0.000 0.453 241 E N 0.570 120.767 120.200 -0.005 0.000 2.033 241 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 241 E C 1.956 178.554 176.600 -0.004 0.000 0.979 241 E CA 0.791 57.189 56.400 -0.004 0.000 0.802 241 E CB -0.027 29.671 29.700 -0.003 0.000 0.763 241 E HN 0.234 nan 8.360 nan 0.000 0.449 242 A N 1.363 124.180 122.820 -0.004 0.000 2.216 242 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 242 A C 2.199 179.781 177.584 -0.004 0.000 1.160 242 A CA 1.167 53.202 52.037 -0.004 0.000 0.725 242 A CB -0.375 18.622 19.000 -0.004 0.000 0.784 242 A HN 0.245 nan 8.150 nan 0.000 0.472 243 A N -1.662 121.155 122.820 -0.005 0.000 2.168 243 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 243 A C 0.846 178.427 177.584 -0.006 0.000 1.152 243 A CA 1.053 53.087 52.037 -0.006 0.000 0.716 243 A CB 0.017 19.013 19.000 -0.007 0.000 0.794 243 A HN 0.414 nan 8.150 nan 0.000 0.465 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440