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 1gyd_1_B DATA FIRST_RESID 33 DATA SEQUENCE QVDVHDPVMT REGDTWYLFS TGPGITIYSS KDRVNWRYSD RAFATEPTWA DATA SEQUENCE KRVSPSFDGH LWAPDIYQHK GLFYLYYSVS AFGKNTSAIG VTVNKTLNPA DATA SEQUENCE SPDYRWEDKG IVIESVPQRD LWNAIDPAII ADDHGQVWMS FGSFWGGLKL DATA SEQUENCE FKLNDDLTRP AEPQEWHSIA KLERSVLMDD SQAGSAQIEA PFILRKGDYY DATA SEQUENCE YLFASWGLCC RKGDSTYHLV VGRSKQVTGP YLDKTGRDMN QGGGSLLIKG DATA SEQUENCE NKRWVGLGHN SAYTWDGKDY LVLHAYEAAD NYLQKLKILN LHWDGEGWPQ DATA SEQUENCE VDEKELDSYI SQRLK 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 33 Q HA 0.000 nan 4.340 nan 0.000 0.214 33 Q C 0.000 176.029 176.000 0.048 0.000 1.003 33 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 33 Q CB 0.000 28.799 28.738 0.101 0.000 1.108 34 V N 2.948 122.875 119.914 0.021 0.000 2.446 34 V HA 0.046 4.166 4.120 0.000 0.000 0.276 34 V C -0.141 175.909 176.094 -0.074 0.000 1.030 34 V CA 0.152 62.403 62.300 -0.083 0.000 1.033 34 V CB 0.131 31.805 31.823 -0.248 0.000 0.993 34 V HN 0.646 nan 8.190 nan 0.000 0.477 35 D N 5.905 126.283 120.400 -0.036 0.000 2.313 35 D HA 0.417 5.058 4.640 0.000 0.000 0.239 35 D C -0.231 176.066 176.300 -0.005 0.000 1.142 35 D CA -0.216 53.794 54.000 0.016 0.000 0.847 35 D CB 1.739 42.580 40.800 0.069 0.000 1.082 35 D HN 0.379 nan 8.370 nan 0.000 0.480 36 V N -0.528 119.381 119.914 -0.009 0.000 3.078 36 V HA 0.583 4.703 4.120 0.000 0.000 0.311 36 V C -0.954 175.175 176.094 0.057 0.000 1.138 36 V CA -0.893 61.422 62.300 0.024 0.000 1.007 36 V CB 2.433 34.219 31.823 -0.061 0.000 1.045 36 V HN 0.760 nan 8.190 nan 0.000 0.432 37 H N 1.327 120.357 119.070 -0.066 0.000 2.589 37 H HA 0.378 4.934 4.556 0.000 0.000 0.351 37 H C -1.100 174.232 175.328 0.006 0.000 1.074 37 H CA 0.269 56.205 56.048 -0.187 0.000 1.203 37 H CB 1.800 31.413 29.762 -0.249 0.000 1.558 37 H HN 1.072 nan 8.280 nan 0.000 0.522 38 D N 2.584 123.015 120.400 0.052 0.000 2.718 38 D HA -0.113 4.528 4.640 0.000 0.000 0.242 38 D C -2.582 173.758 176.300 0.066 0.000 1.123 38 D CA 0.016 53.929 54.000 -0.145 0.000 0.690 38 D CB -0.924 39.513 40.800 -0.606 0.000 1.059 38 D HN 0.409 nan 8.370 nan 0.000 0.429 39 P HA 0.220 nan 4.420 nan 0.000 0.281 39 P C 0.267 177.696 177.300 0.214 0.000 1.252 39 P CA -0.357 62.826 63.100 0.138 0.000 0.778 39 P CB 1.656 33.380 31.700 0.041 0.000 0.895 40 V N 1.077 121.187 119.914 0.327 0.000 3.019 40 V HA 0.759 4.879 4.120 0.000 0.000 0.317 40 V C -0.154 176.237 176.094 0.495 0.000 1.094 40 V CA -1.152 61.418 62.300 0.450 0.000 1.000 40 V CB 2.089 34.204 31.823 0.487 0.000 1.060 40 V HN 0.420 nan 8.190 nan 0.000 0.443 41 M N 1.328 121.210 119.600 0.470 0.000 2.470 41 M HA 0.648 5.128 4.480 0.000 0.000 0.285 41 M C -0.742 175.736 176.300 0.297 0.000 1.213 41 M CA -0.134 55.388 55.300 0.370 0.000 0.901 41 M CB 2.738 35.501 32.600 0.272 0.000 1.718 41 M HN 1.019 nan 8.290 nan 0.000 0.469 42 T N 0.386 115.259 114.554 0.531 0.000 2.787 42 T HA 0.706 5.056 4.350 0.000 0.000 0.297 42 T C -1.954 173.012 174.700 0.442 0.000 1.221 42 T CA -0.648 61.761 62.100 0.516 0.000 1.006 42 T CB 2.189 71.405 68.868 0.579 0.000 1.328 42 T HN 0.736 nan 8.240 nan 0.000 0.509 43 R N 1.567 122.231 120.500 0.274 0.000 2.483 43 R HA 0.495 4.835 4.340 0.000 0.000 0.303 43 R C -1.151 175.216 176.300 0.112 0.000 0.987 43 R CA -0.517 55.542 56.100 -0.070 0.000 0.881 43 R CB 1.225 31.165 30.300 -0.601 0.000 1.177 43 R HN 0.614 nan 8.270 nan 0.000 0.451 44 E N 3.928 124.241 120.200 0.188 0.000 2.073 44 E HA 0.368 4.719 4.350 0.000 0.000 0.269 44 E C 0.354 176.974 176.600 0.034 0.000 0.917 44 E CA 0.302 56.837 56.400 0.226 0.000 0.757 44 E CB 0.886 30.767 29.700 0.301 0.000 1.111 44 E HN 0.862 nan 8.360 nan 0.000 0.410 45 G N 5.331 114.123 108.800 -0.014 0.000 2.620 45 G HA2 -0.388 3.572 3.960 0.000 0.000 0.315 45 G HA3 -0.388 3.572 3.960 0.000 0.000 0.315 45 G C 0.609 175.394 174.900 -0.192 0.000 1.179 45 G CA 0.551 45.607 45.100 -0.073 0.000 0.971 45 G HN 0.654 nan 8.290 nan 0.000 0.544 46 D N 0.779 121.059 120.400 -0.200 0.000 2.360 46 D HA 0.311 4.951 4.640 0.000 0.000 0.210 46 D C 1.120 177.161 176.300 -0.432 0.000 1.047 46 D CA 1.305 55.137 54.000 -0.280 0.000 0.854 46 D CB 0.535 41.233 40.800 -0.171 0.000 0.936 46 D HN 0.497 nan 8.370 nan 0.000 0.514 47 T N -0.759 113.545 114.554 -0.416 0.000 2.855 47 T HA 0.401 4.751 4.350 0.000 0.000 0.281 47 T C -1.022 173.286 174.700 -0.653 0.000 1.007 47 T CA -0.695 61.095 62.100 -0.517 0.000 1.009 47 T CB 0.670 69.295 68.868 -0.404 0.000 0.983 47 T HN -0.104 nan 8.240 nan 0.000 0.455 48 W N 3.468 124.518 121.300 -0.417 0.000 2.316 48 W HA 0.558 5.218 4.660 0.000 0.000 0.321 48 W C -0.711 175.609 176.519 -0.332 0.000 1.203 48 W CA -0.650 56.515 57.345 -0.300 0.000 1.214 48 W CB 0.469 29.737 29.460 -0.320 0.000 1.169 48 W HN 0.556 nan 8.180 nan 0.000 0.561 49 Y N 2.917 123.466 120.300 0.414 0.000 2.409 49 Y HA 0.548 5.099 4.550 0.000 0.000 0.343 49 Y C -0.342 175.740 175.900 0.304 0.000 0.973 49 Y CA -1.321 56.963 58.100 0.307 0.000 1.064 49 Y CB 1.552 40.106 38.460 0.158 0.000 1.207 49 Y HN 0.215 nan 8.280 nan 0.000 0.452 50 L N 3.689 125.005 121.223 0.155 0.000 2.362 50 L HA 0.780 5.120 4.340 0.000 0.000 0.271 50 L C -2.027 174.770 176.870 -0.123 0.000 1.002 50 L CA -0.708 54.117 54.840 -0.025 0.000 0.818 50 L CB 0.912 42.570 42.059 -0.667 0.000 1.298 50 L HN 0.405 nan 8.230 nan 0.000 0.420 51 F N 2.582 122.637 119.950 0.175 0.000 2.551 51 F HA 0.762 5.289 4.527 0.000 0.000 0.316 51 F C 0.127 176.031 175.800 0.172 0.000 1.089 51 F CA -0.536 57.576 58.000 0.187 0.000 0.915 51 F CB 2.301 41.427 39.000 0.210 0.000 1.186 51 F HN 0.520 nan 8.300 nan 0.000 0.456 52 S N 0.740 116.649 115.700 0.348 0.000 2.549 52 S HA 0.514 4.984 4.470 0.000 0.000 0.280 52 S C -0.759 174.004 174.600 0.271 0.000 1.109 52 S CA -0.596 57.766 58.200 0.270 0.000 0.905 52 S CB 1.293 64.647 63.200 0.257 0.000 1.081 52 S HN 0.600 nan 8.310 nan 0.000 0.477 53 T N 3.355 118.059 114.554 0.250 0.000 2.819 53 T HA 0.474 4.824 4.350 0.000 0.000 0.282 53 T C 0.557 175.416 174.700 0.264 0.000 1.013 53 T CA 1.209 63.475 62.100 0.277 0.000 1.159 53 T CB -0.379 68.621 68.868 0.221 0.000 1.007 53 T HN 1.250 nan 8.240 nan 0.000 0.514 54 G N 4.270 113.245 108.800 0.290 0.000 2.320 54 G HA2 0.380 4.340 3.960 0.000 0.000 0.297 54 G HA3 0.380 4.340 3.960 0.000 0.000 0.297 54 G C -3.439 171.497 174.900 0.061 0.000 1.344 54 G CA -1.234 44.001 45.100 0.224 0.000 0.851 54 G HN 0.395 nan 8.290 nan 0.000 0.567 55 P HA 0.298 nan 4.420 nan 0.000 0.258 55 P C 1.055 178.334 177.300 -0.034 0.000 1.187 55 P CA 2.145 65.108 63.100 -0.227 0.000 0.767 55 P CB 0.592 32.117 31.700 -0.290 0.000 0.770 56 G N 4.107 112.915 108.800 0.013 0.000 2.184 56 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 56 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 56 G C 0.265 175.211 174.900 0.076 0.000 0.975 56 G CA -0.248 44.896 45.100 0.073 0.000 0.642 56 G HN 0.602 nan 8.290 nan 0.000 0.536 57 I N -0.219 120.410 120.570 0.099 0.000 8.102 57 I HA -0.161 4.009 4.170 0.000 0.000 0.126 57 I C 0.595 176.762 176.117 0.084 0.000 1.850 57 I CA 1.265 62.646 61.300 0.135 0.000 2.038 57 I CB -2.314 35.768 38.000 0.137 0.000 3.769 57 I HN 0.345 nan 8.210 nan 0.000 0.169 58 T N 7.882 122.500 114.554 0.107 0.000 2.851 58 T HA 0.613 4.964 4.350 0.000 0.000 0.298 58 T C 0.583 175.220 174.700 -0.104 0.000 0.977 58 T CA -0.285 61.821 62.100 0.010 0.000 1.126 58 T CB 1.010 69.938 68.868 0.100 0.000 0.916 58 T HN 0.338 nan 8.240 nan 0.000 0.529 59 I N 3.354 123.696 120.570 -0.380 0.000 2.406 59 I HA 0.430 4.600 4.170 0.000 0.000 0.290 59 I C -0.877 174.892 176.117 -0.580 0.000 0.999 59 I CA -1.009 60.014 61.300 -0.462 0.000 1.124 59 I CB 1.187 38.931 38.000 -0.427 0.000 1.289 59 I HN 0.563 nan 8.210 nan 0.000 0.441 60 Y N 3.256 123.432 120.300 -0.206 0.000 2.549 60 Y HA 0.643 5.194 4.550 0.000 0.000 0.339 60 Y C 0.423 176.452 175.900 0.213 0.000 1.053 60 Y CA -0.752 57.349 58.100 0.001 0.000 1.105 60 Y CB 2.155 40.611 38.460 -0.007 0.000 1.258 60 Y HN 0.562 nan 8.280 nan 0.000 0.478 61 S N 0.377 116.363 115.700 0.476 0.000 2.570 61 S HA 0.871 5.341 4.470 0.000 0.000 0.286 61 S C -0.882 173.721 174.600 0.005 0.000 1.099 61 S CA -0.672 57.630 58.200 0.170 0.000 0.913 61 S CB 2.010 65.108 63.200 -0.171 0.000 1.085 61 S HN 0.712 nan 8.310 nan 0.000 0.480 62 S N 0.343 115.793 115.700 -0.417 0.000 2.542 62 S HA 0.438 4.908 4.470 0.000 0.000 0.276 62 S C -0.751 173.617 174.600 -0.386 0.000 1.148 62 S CA -0.777 57.005 58.200 -0.696 0.000 0.886 62 S CB 1.333 63.417 63.200 -1.860 0.000 1.109 62 S HN 0.794 nan 8.310 nan 0.000 0.458 63 K N 1.229 121.470 120.400 -0.265 0.000 2.374 63 K HA 0.174 4.495 4.320 0.000 0.000 0.196 63 K C -0.074 176.538 176.600 0.019 0.000 1.023 63 K CA 0.484 56.706 56.287 -0.109 0.000 1.103 63 K CB 0.190 32.608 32.500 -0.136 0.000 0.848 63 K HN 0.646 nan 8.250 nan 0.000 0.528 64 D N -0.872 119.439 120.400 -0.148 0.000 2.497 64 D HA 0.036 4.676 4.640 0.000 0.000 0.256 64 D C 0.095 176.110 176.300 -0.475 0.000 1.273 64 D CA -0.350 53.522 54.000 -0.213 0.000 0.812 64 D CB 0.140 40.827 40.800 -0.190 0.000 1.190 64 D HN -0.064 nan 8.370 nan 0.000 0.524 65 R N -0.572 119.456 120.500 -0.786 0.000 4.000 65 R HA -0.150 4.190 4.340 0.000 0.000 0.362 65 R C 0.339 176.509 176.300 -0.217 0.000 1.183 65 R CA 1.008 56.697 56.100 -0.685 0.000 1.011 65 R CB -2.274 27.543 30.300 -0.806 0.000 1.501 65 R HN 0.291 nan 8.270 nan 0.000 0.553 66 V N -0.653 119.024 119.914 -0.394 0.000 3.029 66 V HA 0.080 4.200 4.120 0.000 0.000 0.230 66 V C 0.608 176.561 176.094 -0.236 0.000 1.254 66 V CA 0.573 62.761 62.300 -0.188 0.000 1.276 66 V CB 0.260 31.958 31.823 -0.207 0.000 1.080 66 V HN 0.202 nan 8.190 nan 0.000 0.495 67 N N 0.408 118.872 118.700 -0.392 0.000 2.457 67 N HA 0.274 5.014 4.740 0.000 0.000 0.250 67 N C -1.703 173.595 175.510 -0.353 0.000 0.982 67 N CA -0.086 52.817 53.050 -0.246 0.000 0.941 67 N CB 1.162 39.545 38.487 -0.173 0.000 1.120 67 N HN 0.341 nan 8.380 nan 0.000 0.505 68 W N 1.664 122.956 121.300 -0.014 0.000 2.532 68 W HA 0.418 5.078 4.660 0.000 0.000 0.321 68 W C 0.704 177.290 176.519 0.113 0.000 1.037 68 W CA -0.811 56.552 57.345 0.029 0.000 1.220 68 W CB 1.640 31.084 29.460 -0.025 0.000 1.361 68 W HN 0.092 nan 8.180 nan 0.000 0.468 69 R N 2.658 123.367 120.500 0.348 0.000 2.604 69 R HA 0.302 4.642 4.340 0.000 0.000 0.287 69 R C -0.889 175.627 176.300 0.361 0.000 0.970 69 R CA -1.008 55.268 56.100 0.292 0.000 0.946 69 R CB 1.349 31.733 30.300 0.140 0.000 1.127 69 R HN 0.610 nan 8.270 nan 0.000 0.473 70 Y N 1.494 121.889 120.300 0.159 0.000 2.411 70 Y HA 0.016 4.566 4.550 0.000 0.000 0.333 70 Y C 0.576 176.460 175.900 -0.026 0.000 1.186 70 Y CA 0.875 58.951 58.100 -0.040 0.000 1.381 70 Y CB 1.494 39.877 38.460 -0.129 0.000 1.273 70 Y HN 0.639 nan 8.280 nan 0.000 0.546 71 S N 1.909 117.225 115.700 -0.639 0.000 2.811 71 S HA 0.226 4.697 4.470 0.000 0.000 0.237 71 S C -0.693 173.538 174.600 -0.614 0.000 1.038 71 S CA 0.698 58.660 58.200 -0.398 0.000 0.881 71 S CB -0.046 63.062 63.200 -0.152 0.000 0.815 71 S HN 0.876 nan 8.310 nan 0.000 0.582 72 D N -0.702 119.093 120.400 -1.008 0.000 2.710 72 D HA 0.296 4.936 4.640 0.000 0.000 0.276 72 D C -1.804 174.252 176.300 -0.406 0.000 1.267 72 D CA -0.544 53.159 54.000 -0.495 0.000 0.772 72 D CB 1.079 41.874 40.800 -0.008 0.000 1.299 72 D HN 0.424 nan 8.370 nan 0.000 0.421 73 R N 0.848 121.348 120.500 0.000 0.000 2.393 73 R HA 0.833 5.173 4.340 0.000 0.000 0.310 73 R C 0.461 176.737 176.300 -0.041 0.000 0.968 73 R CA -0.572 55.534 56.100 0.010 0.000 0.867 73 R CB 1.652 32.010 30.300 0.097 0.000 1.124 73 R HN 0.299 nan 8.270 nan 0.000 0.450 74 A N 3.733 126.430 122.820 -0.205 0.000 1.883 74 A HA -0.070 4.250 4.320 0.000 0.000 0.217 74 A C 0.192 177.471 177.584 -0.509 0.000 1.186 74 A CA 0.893 52.543 52.037 -0.645 0.000 0.624 74 A CB -0.381 18.021 19.000 -0.996 0.000 0.822 74 A HN 0.604 nan 8.150 nan 0.000 0.444 75 F N -1.794 118.009 119.950 -0.246 0.000 2.420 75 F HA 0.550 5.077 4.527 0.000 0.000 0.342 75 F C 1.305 177.061 175.800 -0.074 0.000 1.113 75 F CA -0.210 57.692 58.000 -0.163 0.000 1.059 75 F CB 1.604 40.462 39.000 -0.236 0.000 1.128 75 F HN 0.168 nan 8.300 nan 0.000 0.475 76 A N 2.076 124.979 122.820 0.139 0.000 1.873 76 A HA -0.054 4.266 4.320 0.000 0.000 0.215 76 A C 1.665 179.297 177.584 0.081 0.000 1.186 76 A CA 2.355 54.450 52.037 0.097 0.000 0.616 76 A CB -0.747 18.303 19.000 0.084 0.000 0.823 76 A HN 0.793 nan 8.150 nan 0.000 0.442 77 T N -2.844 111.766 114.554 0.094 0.000 2.995 77 T HA 0.447 4.797 4.350 0.000 0.000 0.170 77 T C 0.316 175.034 174.700 0.029 0.000 0.844 77 T CA 0.227 62.355 62.100 0.046 0.000 1.137 77 T CB -0.048 68.841 68.868 0.036 0.000 2.193 77 T HN 0.623 nan 8.240 nan 0.000 0.384 78 E N 1.145 121.327 120.200 -0.031 0.000 2.458 78 E HA 0.580 4.930 4.350 0.000 0.000 0.278 78 E C -3.302 172.957 176.600 -0.568 0.000 1.004 78 E CA -2.488 53.753 56.400 -0.265 0.000 0.823 78 E CB 0.978 30.653 29.700 -0.040 0.000 1.396 78 E HN 0.169 nan 8.360 nan 0.000 0.463 79 P HA 0.050 nan 4.420 nan 0.000 0.271 79 P C 0.772 177.665 177.300 -0.677 0.000 1.216 79 P CA -0.035 62.401 63.100 -1.107 0.000 0.776 79 P CB 0.753 31.474 31.700 -1.630 0.000 0.881 80 T N -1.683 112.688 114.554 -0.305 0.000 2.881 80 T HA -0.137 4.214 4.350 0.000 0.000 0.270 80 T C 1.225 175.885 174.700 -0.067 0.000 1.068 80 T CA 0.797 62.835 62.100 -0.103 0.000 1.131 80 T CB -0.723 68.181 68.868 0.059 0.000 0.871 80 T HN 0.636 nan 8.240 nan 0.000 0.479 81 W N 1.003 122.260 121.300 -0.073 0.000 3.077 81 W HA 0.613 5.273 4.660 0.000 0.000 0.266 81 W C 1.961 178.394 176.519 -0.143 0.000 1.300 81 W CA -0.139 57.159 57.345 -0.078 0.000 1.586 81 W CB -0.709 28.721 29.460 -0.050 0.000 1.103 81 W HN 0.324 nan 8.180 nan 0.000 0.652 82 A N 2.591 124.998 122.820 -0.689 0.000 1.903 82 A HA -0.273 4.047 4.320 0.000 0.000 0.219 82 A C 2.135 179.498 177.584 -0.368 0.000 1.191 82 A CA 2.419 53.950 52.037 -0.842 0.000 0.638 82 A CB -0.834 17.412 19.000 -1.257 0.000 0.823 82 A HN 0.297 nan 8.150 nan 0.000 0.451 83 K N -0.980 119.314 120.400 -0.178 0.000 2.217 83 K HA -0.145 4.175 4.320 0.000 0.000 0.202 83 K C 2.192 178.798 176.600 0.010 0.000 1.051 83 K CA 1.426 57.696 56.287 -0.030 0.000 0.952 83 K CB -0.090 32.419 32.500 0.015 0.000 0.736 83 K HN 0.590 nan 8.250 nan 0.000 0.453 84 R N 0.683 121.203 120.500 0.034 0.000 2.153 84 R HA -0.027 4.313 4.340 0.000 0.000 0.218 84 R C 1.670 178.000 176.300 0.050 0.000 1.072 84 R CA 1.092 57.222 56.100 0.049 0.000 0.990 84 R CB -0.821 29.516 30.300 0.061 0.000 0.889 84 R HN -0.130 nan 8.270 nan 0.000 0.452 85 V N -0.286 119.677 119.914 0.081 0.000 2.379 85 V HA -0.014 4.106 4.120 0.000 0.000 0.245 85 V C 0.932 177.035 176.094 0.014 0.000 1.044 85 V CA 1.718 64.055 62.300 0.062 0.000 1.036 85 V CB -0.222 31.696 31.823 0.159 0.000 0.664 85 V HN 0.482 nan 8.190 nan 0.000 0.453 86 S N -0.764 114.935 115.700 -0.002 0.000 2.524 86 S HA 0.384 4.854 4.470 0.000 0.000 0.227 86 S C -1.936 172.702 174.600 0.065 0.000 1.304 86 S CA -1.121 57.090 58.200 0.020 0.000 1.185 86 S CB 1.499 64.705 63.200 0.009 0.000 1.104 86 S HN 0.090 nan 8.310 nan 0.000 0.475 87 P HA -0.131 nan 4.420 nan 0.000 0.216 87 P C 1.380 178.730 177.300 0.083 0.000 1.150 87 P CA 1.319 64.455 63.100 0.060 0.000 0.843 87 P CB 0.006 31.732 31.700 0.043 0.000 0.787 88 S N -2.307 113.449 115.700 0.092 0.000 2.603 88 S HA -0.008 4.463 4.470 0.000 0.000 0.220 88 S C 0.566 175.227 174.600 0.102 0.000 0.967 88 S CA -0.517 57.734 58.200 0.085 0.000 0.920 88 S CB -1.389 61.859 63.200 0.081 0.000 0.773 88 S HN -0.021 nan 8.310 nan 0.000 0.529 89 F N 4.952 124.889 119.950 -0.022 0.000 2.548 89 F HA 0.019 4.546 4.527 0.000 0.000 0.403 89 F C 0.725 176.520 175.800 -0.009 0.000 1.004 89 F CA -0.492 57.482 58.000 -0.043 0.000 1.177 89 F CB 0.345 39.287 39.000 -0.097 0.000 0.974 89 F HN 0.253 nan 8.300 nan 0.000 0.541 90 D N 2.678 122.682 120.400 -0.660 0.000 2.339 90 D HA 0.221 4.861 4.640 0.000 0.000 0.217 90 D C 1.594 177.576 176.300 -0.530 0.000 1.050 90 D CA 0.592 54.345 54.000 -0.411 0.000 0.856 90 D CB 0.062 40.779 40.800 -0.138 0.000 0.922 90 D HN 0.850 nan 8.370 nan 0.000 0.518 91 G N -0.259 107.772 108.800 -1.281 0.000 2.234 91 G HA2 -0.246 3.714 3.960 0.000 0.000 0.235 91 G HA3 -0.246 3.714 3.960 0.000 0.000 0.235 91 G C -0.023 174.603 174.900 -0.456 0.000 0.997 91 G CA -0.192 44.485 45.100 -0.705 0.000 0.623 91 G HN 0.540 nan 8.290 nan 0.000 0.514 92 H N 0.972 119.774 119.070 -0.446 0.000 2.846 92 H HA 0.455 5.011 4.556 0.000 0.000 0.278 92 H C 0.724 176.211 175.328 0.265 0.000 1.117 92 H CA -0.225 55.831 56.048 0.012 0.000 1.406 92 H CB 0.648 30.490 29.762 0.135 0.000 1.445 92 H HN 0.211 nan 8.280 nan 0.000 0.469 93 L N 3.090 124.556 121.223 0.405 0.000 2.417 93 L HA 0.112 4.452 4.340 0.000 0.000 0.268 93 L C -0.256 176.985 176.870 0.618 0.000 1.158 93 L CA -0.350 54.748 54.840 0.431 0.000 0.819 93 L CB 0.596 42.806 42.059 0.252 0.000 1.112 93 L HN 0.437 nan 8.230 nan 0.000 0.458 94 W N 0.708 122.203 121.300 0.324 0.000 2.689 94 W HA 0.570 5.230 4.660 0.000 0.000 0.340 94 W C 0.179 176.880 176.519 0.303 0.000 1.060 94 W CA -1.463 56.060 57.345 0.297 0.000 1.218 94 W CB 1.111 30.756 29.460 0.307 0.000 1.410 94 W HN 0.655 nan 8.180 nan 0.000 0.528 95 A N 2.539 125.635 122.820 0.460 0.000 2.475 95 A HA -0.140 4.181 4.320 0.000 0.000 0.295 95 A C -2.285 175.552 177.584 0.422 0.000 1.457 95 A CA -0.099 52.161 52.037 0.371 0.000 0.734 95 A CB -1.977 17.358 19.000 0.558 0.000 1.118 95 A HN 0.210 nan 8.150 nan 0.000 0.400 96 P HA 0.530 nan 4.420 nan 0.000 0.274 96 P C -0.311 177.210 177.300 0.369 0.000 1.246 96 P CA 0.104 63.425 63.100 0.369 0.000 0.795 96 P CB 0.871 32.767 31.700 0.326 0.000 1.006 97 D N -0.194 120.420 120.400 0.357 0.000 2.857 97 D HA 0.508 5.148 4.640 0.000 0.000 0.227 97 D C -1.596 174.903 176.300 0.332 0.000 1.192 97 D CA -0.496 53.731 54.000 0.378 0.000 0.857 97 D CB 1.141 42.166 40.800 0.375 0.000 1.645 97 D HN 0.078 nan 8.370 nan 0.000 0.482 98 I N 3.732 124.487 120.570 0.308 0.000 2.406 98 I HA 0.533 4.703 4.170 0.000 0.000 0.290 98 I C -2.017 174.409 176.117 0.516 0.000 0.999 98 I CA -0.626 60.828 61.300 0.257 0.000 1.124 98 I CB 1.036 38.989 38.000 -0.078 0.000 1.289 98 I HN 0.359 nan 8.210 nan 0.000 0.441 99 Y N 6.288 126.822 120.300 0.390 0.000 2.421 99 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 99 Y C -1.027 175.058 175.900 0.307 0.000 0.996 99 Y CA -0.557 57.751 58.100 0.346 0.000 1.046 99 Y CB 1.626 40.274 38.460 0.314 0.000 1.226 99 Y HN 0.542 nan 8.280 nan 0.000 0.445 100 Q N 4.610 124.189 119.800 -0.368 0.000 2.257 100 Q HA 0.312 4.652 4.340 0.000 0.000 0.255 100 Q C -1.555 174.236 176.000 -0.349 0.000 0.920 100 Q CA -0.654 54.943 55.803 -0.344 0.000 0.927 100 Q CB 1.815 30.334 28.738 -0.365 0.000 1.229 100 Q HN 0.745 nan 8.270 nan 0.000 0.433 101 H N 1.765 120.741 119.070 -0.156 0.000 3.128 101 H HA 0.137 4.693 4.556 0.000 0.000 0.336 101 H C -1.121 174.249 175.328 0.070 0.000 1.026 101 H CA -0.446 55.582 56.048 -0.033 0.000 1.376 101 H CB 0.615 30.387 29.762 0.017 0.000 1.882 101 H HN 0.589 nan 8.280 nan 0.000 0.479 102 K N 3.883 124.062 120.400 -0.368 0.000 3.071 102 K HA -0.239 4.081 4.320 0.000 0.000 0.262 102 K C 0.869 177.412 176.600 -0.095 0.000 0.977 102 K CA 1.042 57.182 56.287 -0.246 0.000 0.721 102 K CB -1.599 30.735 32.500 -0.277 0.000 1.293 102 K HN 1.205 nan 8.250 nan 0.000 0.475 103 G N -0.710 108.025 108.800 -0.109 0.000 2.179 103 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 103 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 103 G C 0.157 174.999 174.900 -0.097 0.000 0.977 103 G CA 0.619 45.661 45.100 -0.096 0.000 0.641 103 G HN 0.277 nan 8.290 nan 0.000 0.533 104 L N -0.627 120.558 121.223 -0.064 0.000 2.334 104 L HA 0.774 5.114 4.340 0.000 0.000 0.270 104 L C -0.121 176.680 176.870 -0.114 0.000 1.018 104 L CA -1.257 53.562 54.840 -0.036 0.000 0.811 104 L CB 1.256 43.299 42.059 -0.028 0.000 1.271 104 L HN -0.036 nan 8.230 nan 0.000 0.443 105 F N 0.586 120.514 119.950 -0.037 0.000 2.385 105 F HA 0.367 4.894 4.527 0.000 0.000 0.360 105 F C -0.474 175.393 175.800 0.113 0.000 1.122 105 F CA -0.386 57.667 58.000 0.089 0.000 1.090 105 F CB 0.626 39.629 39.000 0.004 0.000 1.150 105 F HN 0.141 nan 8.300 nan 0.000 0.472 106 Y N 4.275 124.765 120.300 0.318 0.000 2.385 106 Y HA 0.448 4.998 4.550 0.000 0.000 0.341 106 Y C -0.365 175.635 175.900 0.166 0.000 0.965 106 Y CA -0.920 57.305 58.100 0.209 0.000 1.180 106 Y CB 1.272 39.853 38.460 0.202 0.000 1.139 106 Y HN 0.397 nan 8.280 nan 0.000 0.502 107 L N 5.747 127.089 121.223 0.198 0.000 2.277 107 L HA 0.486 4.826 4.340 0.000 0.000 0.284 107 L C -1.445 175.436 176.870 0.019 0.000 1.028 107 L CA -0.737 54.142 54.840 0.066 0.000 0.835 107 L CB -0.283 41.681 42.059 -0.159 0.000 1.215 107 L HN 0.401 nan 8.230 nan 0.000 0.425 108 Y N 5.164 125.611 120.300 0.246 0.000 2.304 108 Y HA 0.503 5.054 4.550 0.000 0.000 0.327 108 Y C -0.209 175.859 175.900 0.281 0.000 1.209 108 Y CA 0.195 58.407 58.100 0.185 0.000 1.299 108 Y CB 0.788 39.314 38.460 0.110 0.000 1.249 108 Y HN 0.612 nan 8.280 nan 0.000 0.519 109 Y N -2.589 117.909 120.300 0.329 0.000 2.638 109 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 109 Y C -1.305 174.763 175.900 0.280 0.000 1.155 109 Y CA -1.713 56.557 58.100 0.284 0.000 1.046 109 Y CB 1.010 39.604 38.460 0.224 0.000 1.303 109 Y HN 0.367 nan 8.280 nan 0.000 0.460 110 S N 1.252 117.204 115.700 0.421 0.000 2.478 110 S HA 0.670 5.140 4.470 0.000 0.000 0.312 110 S C -1.113 173.588 174.600 0.168 0.000 1.094 110 S CA -0.832 57.535 58.200 0.280 0.000 1.081 110 S CB 1.684 65.096 63.200 0.353 0.000 1.007 110 S HN 0.585 nan 8.310 nan 0.000 0.475 111 V N 2.665 122.606 119.914 0.045 0.000 2.427 111 V HA 0.818 4.938 4.120 0.000 0.000 0.286 111 V C 0.260 176.227 176.094 -0.210 0.000 1.034 111 V CA -0.007 62.164 62.300 -0.215 0.000 0.893 111 V CB 1.416 33.022 31.823 -0.362 0.000 0.982 111 V HN 0.948 nan 8.190 nan 0.000 0.452 112 S N 3.182 118.660 115.700 -0.370 0.000 2.727 112 S HA 0.911 5.381 4.470 0.000 0.000 0.278 112 S C -1.408 173.013 174.600 -0.299 0.000 1.186 112 S CA 0.147 58.121 58.200 -0.377 0.000 0.836 112 S CB 1.868 64.739 63.200 -0.547 0.000 1.186 112 S HN 1.300 nan 8.310 nan 0.000 0.499 113 A N 1.029 123.756 122.820 -0.155 0.000 2.449 113 A HA 0.730 5.051 4.320 0.000 0.000 0.302 113 A C -1.079 176.655 177.584 0.250 0.000 1.048 113 A CA -0.571 51.499 52.037 0.056 0.000 0.708 113 A CB 0.723 19.773 19.000 0.084 0.000 1.274 113 A HN 1.041 nan 8.150 nan 0.000 0.410 114 F N 2.431 122.534 119.950 0.255 0.000 2.602 114 F HA 0.399 4.927 4.527 0.000 0.000 0.385 114 F C 1.438 177.368 175.800 0.216 0.000 1.063 114 F CA 1.387 59.584 58.000 0.327 0.000 1.233 114 F CB 0.248 39.384 39.000 0.228 0.000 1.067 114 F HN 1.536 nan 8.300 nan 0.000 0.564 115 G N 3.832 112.375 108.800 -0.428 0.000 2.162 115 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 115 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 115 G C 0.181 175.110 174.900 0.048 0.000 0.976 115 G CA 0.426 45.258 45.100 -0.447 0.000 0.655 115 G HN 0.711 nan 8.290 nan 0.000 0.533 116 K N -0.483 120.038 120.400 0.201 0.000 2.444 116 K HA 0.488 4.808 4.320 0.000 0.000 0.252 116 K C 0.104 176.719 176.600 0.026 0.000 0.993 116 K CA -0.514 55.906 56.287 0.221 0.000 0.847 116 K CB 1.020 33.573 32.500 0.089 0.000 1.340 116 K HN 0.116 nan 8.250 nan 0.000 0.446 117 N N -0.303 118.232 118.700 -0.275 0.000 2.389 117 N HA -0.027 4.713 4.740 0.000 0.000 0.260 117 N C -0.682 174.646 175.510 -0.302 0.000 1.191 117 N CA -0.336 52.362 53.050 -0.585 0.000 0.885 117 N CB 0.213 37.855 38.487 -1.409 0.000 1.162 117 N HN 0.508 nan 8.380 nan 0.000 0.512 118 T N -1.091 113.371 114.554 -0.153 0.000 3.185 118 T HA 0.474 4.824 4.350 0.000 0.000 0.287 118 T C -0.293 174.360 174.700 -0.078 0.000 1.051 118 T CA -0.360 61.679 62.100 -0.100 0.000 1.051 118 T CB -0.285 68.553 68.868 -0.049 0.000 1.034 118 T HN 0.078 nan 8.240 nan 0.000 0.685 119 S N 1.329 116.984 115.700 -0.075 0.000 2.564 119 S HA 0.892 5.362 4.470 0.000 0.000 0.274 119 S C -0.805 173.803 174.600 0.014 0.000 1.124 119 S CA -0.949 57.234 58.200 -0.028 0.000 0.869 119 S CB 1.964 65.162 63.200 -0.005 0.000 1.105 119 S HN 1.143 nan 8.310 nan 0.000 0.472 120 A N 1.283 124.143 122.820 0.065 0.000 2.587 120 A HA 0.859 5.179 4.320 0.000 0.000 0.293 120 A C -1.688 175.948 177.584 0.087 0.000 1.087 120 A CA -0.616 51.449 52.037 0.046 0.000 0.692 120 A CB 0.931 19.911 19.000 -0.033 0.000 1.291 120 A HN 0.720 nan 8.150 nan 0.000 0.407 121 I N 1.445 122.004 120.570 -0.018 0.000 2.362 121 I HA 0.545 4.715 4.170 0.000 0.000 0.289 121 I C 0.761 176.797 176.117 -0.135 0.000 0.994 121 I CA -0.242 61.035 61.300 -0.039 0.000 1.158 121 I CB 1.981 39.960 38.000 -0.035 0.000 1.315 121 I HN 0.791 nan 8.210 nan 0.000 0.451 122 G N 4.612 113.170 108.800 -0.403 0.000 2.552 122 G HA2 0.678 4.638 3.960 0.000 0.000 0.324 122 G HA3 0.678 4.638 3.960 0.000 0.000 0.324 122 G C -1.547 173.028 174.900 -0.541 0.000 1.217 122 G CA -0.543 44.278 45.100 -0.465 0.000 0.989 122 G HN 0.368 nan 8.290 nan 0.000 0.490 123 V N -0.601 119.271 119.914 -0.070 0.000 2.733 123 V HA 0.745 4.865 4.120 0.000 0.000 0.306 123 V C -0.593 175.661 176.094 0.266 0.000 1.084 123 V CA -0.402 61.881 62.300 -0.028 0.000 0.905 123 V CB 2.098 33.727 31.823 -0.324 0.000 1.010 123 V HN 1.005 nan 8.190 nan 0.000 0.424 124 T N 5.116 119.855 114.554 0.307 0.000 2.887 124 T HA 0.792 5.142 4.350 0.000 0.000 0.288 124 T C -1.239 173.603 174.700 0.236 0.000 1.021 124 T CA -0.350 61.896 62.100 0.243 0.000 1.000 124 T CB 1.554 70.504 68.868 0.135 0.000 1.034 124 T HN 0.618 nan 8.240 nan 0.000 0.467 125 V N 4.871 124.869 119.914 0.141 0.000 2.715 125 V HA 0.679 4.800 4.120 0.000 0.000 0.310 125 V C -0.195 175.800 176.094 -0.165 0.000 1.054 125 V CA -1.009 61.247 62.300 -0.073 0.000 0.928 125 V CB 2.063 33.662 31.823 -0.374 0.000 1.007 125 V HN 0.883 nan 8.190 nan 0.000 0.437 126 N N 1.509 119.971 118.700 -0.397 0.000 2.242 126 N HA 0.399 5.139 4.740 0.000 0.000 0.292 126 N C 0.238 175.560 175.510 -0.312 0.000 1.125 126 N CA -0.651 51.977 53.050 -0.702 0.000 0.783 126 N CB 2.794 40.245 38.487 -1.726 0.000 1.558 126 N HN 0.557 nan 8.380 nan 0.000 0.472 127 K N -0.163 120.074 120.400 -0.270 0.000 2.432 127 K HA 0.049 4.369 4.320 0.000 0.000 0.196 127 K C 0.249 176.852 176.600 0.004 0.000 1.038 127 K CA 0.681 56.919 56.287 -0.081 0.000 0.986 127 K CB 0.242 32.686 32.500 -0.093 0.000 0.782 127 K HN 0.512 nan 8.250 nan 0.000 0.485 128 T N -1.363 113.049 114.554 -0.237 0.000 2.775 128 T HA 0.292 4.642 4.350 0.000 0.000 0.320 128 T C -0.677 173.629 174.700 -0.658 0.000 1.597 128 T CA -0.741 61.139 62.100 -0.367 0.000 1.022 128 T CB 0.867 69.652 68.868 -0.138 0.000 1.485 128 T HN -0.045 nan 8.240 nan 0.000 0.494 129 L N 1.622 122.369 121.223 -0.794 0.000 2.640 129 L HA 0.403 4.743 4.340 0.000 0.000 0.230 129 L C 0.902 177.506 176.870 -0.443 0.000 1.123 129 L CA -0.223 54.176 54.840 -0.736 0.000 0.900 129 L CB 0.065 41.223 42.059 -1.503 0.000 1.146 129 L HN 0.445 nan 8.230 nan 0.000 0.484 130 N N 1.740 120.297 118.700 -0.238 0.000 2.402 130 N HA 0.112 4.852 4.740 0.000 0.000 0.252 130 N C -1.827 173.387 175.510 -0.494 0.000 1.118 130 N CA -1.842 51.096 53.050 -0.187 0.000 0.945 130 N CB 1.485 39.927 38.487 -0.074 0.000 1.147 130 N HN -0.140 nan 8.380 nan 0.000 0.495 131 P HA -0.054 nan 4.420 nan 0.000 0.219 131 P C 0.370 177.358 177.300 -0.519 0.000 1.146 131 P CA 0.930 63.337 63.100 -1.155 0.000 0.808 131 P CB 0.239 31.545 31.700 -0.657 0.000 0.779 132 A N -1.236 121.415 122.820 -0.282 0.000 2.251 132 A HA 0.132 4.452 4.320 0.000 0.000 0.209 132 A C 1.216 178.745 177.584 -0.093 0.000 1.187 132 A CA 0.146 52.099 52.037 -0.141 0.000 0.823 132 A CB -0.736 18.206 19.000 -0.096 0.000 0.846 132 A HN 0.170 nan 8.150 nan 0.000 0.486 133 S N 0.266 115.907 115.700 -0.098 0.000 2.545 133 S HA 0.369 4.839 4.470 0.000 0.000 0.275 133 S C -1.446 173.157 174.600 0.005 0.000 1.299 133 S CA -1.311 56.868 58.200 -0.035 0.000 1.048 133 S CB 0.887 64.071 63.200 -0.026 0.000 0.938 133 S HN 0.155 nan 8.310 nan 0.000 0.496 134 P HA -0.030 nan 4.420 nan 0.000 0.218 134 P C 0.456 177.757 177.300 0.002 0.000 1.149 134 P CA 0.846 63.949 63.100 0.004 0.000 0.817 134 P CB 0.087 31.784 31.700 -0.006 0.000 0.785 135 D N -2.281 118.114 120.400 -0.009 0.000 2.371 135 D HA -0.101 4.540 4.640 0.000 0.000 0.221 135 D C 0.289 176.546 176.300 -0.071 0.000 0.986 135 D CA 0.376 54.352 54.000 -0.039 0.000 0.899 135 D CB -0.543 40.231 40.800 -0.043 0.000 0.902 135 D HN 0.260 nan 8.370 nan 0.000 0.530 136 Y N 2.483 122.679 120.300 -0.174 0.000 2.584 136 Y HA 0.150 4.701 4.550 0.000 0.000 0.351 136 Y C 0.258 176.023 175.900 -0.225 0.000 1.030 136 Y CA -0.432 57.515 58.100 -0.254 0.000 1.332 136 Y CB -0.068 38.259 38.460 -0.221 0.000 1.148 136 Y HN -0.146 nan 8.280 nan 0.000 0.528 137 R N 3.740 123.866 120.500 -0.623 0.000 2.561 137 R HA 0.341 4.682 4.340 0.000 0.000 0.266 137 R C -2.383 173.533 176.300 -0.640 0.000 1.091 137 R CA -0.931 54.832 56.100 -0.562 0.000 0.927 137 R CB 0.263 30.434 30.300 -0.215 0.000 1.240 137 R HN 0.490 nan 8.270 nan 0.000 0.449 138 W N 2.457 123.463 121.300 -0.490 0.000 2.335 138 W HA 0.282 4.942 4.660 0.000 0.000 0.306 138 W C 0.088 176.419 176.519 -0.314 0.000 1.216 138 W CA -0.045 57.050 57.345 -0.416 0.000 1.237 138 W CB 1.385 30.550 29.460 -0.490 0.000 1.243 138 W HN 0.676 nan 8.180 nan 0.000 0.493 139 E N 3.101 123.291 120.200 -0.016 0.000 2.113 139 E HA 0.098 4.448 4.350 0.000 0.000 0.273 139 E C -0.694 175.946 176.600 0.066 0.000 0.924 139 E CA -0.832 55.568 56.400 -0.000 0.000 0.764 139 E CB 0.814 30.502 29.700 -0.020 0.000 1.104 139 E HN 0.228 nan 8.360 nan 0.000 0.406 140 D N 3.876 124.344 120.400 0.112 0.000 2.450 140 D HA -0.007 4.633 4.640 0.000 0.000 0.247 140 D C 0.185 176.628 176.300 0.239 0.000 1.162 140 D CA 0.143 54.310 54.000 0.278 0.000 0.879 140 D CB 0.912 41.992 40.800 0.467 0.000 1.163 140 D HN 0.341 nan 8.370 nan 0.000 0.472 141 K N 2.244 122.791 120.400 0.244 0.000 2.358 141 K HA 0.273 4.593 4.320 0.000 0.000 0.197 141 K C 1.094 177.788 176.600 0.157 0.000 1.025 141 K CA 0.345 56.733 56.287 0.169 0.000 1.104 141 K CB 0.280 32.860 32.500 0.134 0.000 0.855 141 K HN 0.721 nan 8.250 nan 0.000 0.531 142 G N 1.637 110.598 108.800 0.267 0.000 2.527 142 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 142 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 142 G C -0.446 174.342 174.900 -0.187 0.000 1.291 142 G CA -0.587 44.557 45.100 0.073 0.000 0.904 142 G HN 0.133 nan 8.290 nan 0.000 0.577 143 I N 1.544 121.785 120.570 -0.548 0.000 2.396 143 I HA 0.229 4.399 4.170 0.000 0.000 0.289 143 I C 1.730 177.697 176.117 -0.251 0.000 1.056 143 I CA -0.482 60.466 61.300 -0.586 0.000 1.365 143 I CB 1.390 38.926 38.000 -0.773 0.000 1.407 143 I HN 0.392 nan 8.210 nan 0.000 0.509 144 V N 7.318 127.144 119.914 -0.147 0.000 2.302 144 V HA 0.056 4.176 4.120 0.000 0.000 0.243 144 V C 0.605 176.651 176.094 -0.079 0.000 1.036 144 V CA 1.162 63.446 62.300 -0.028 0.000 1.020 144 V CB 0.033 31.911 31.823 0.092 0.000 0.657 144 V HN 0.646 nan 8.190 nan 0.000 0.453 145 I N -0.616 119.879 120.570 -0.125 0.000 2.841 145 I HA 0.465 4.635 4.170 0.000 0.000 0.298 145 I C -1.510 174.551 176.117 -0.092 0.000 1.304 145 I CA -0.548 60.672 61.300 -0.133 0.000 1.019 145 I CB 2.503 40.353 38.000 -0.250 0.000 1.282 145 I HN 0.274 nan 8.210 nan 0.000 0.432 146 E N 4.627 124.824 120.200 -0.005 0.000 2.272 146 E HA 0.542 4.892 4.350 0.000 0.000 0.269 146 E C -1.481 175.154 176.600 0.058 0.000 0.877 146 E CA -0.650 55.748 56.400 -0.004 0.000 0.755 146 E CB 1.831 31.476 29.700 -0.092 0.000 1.192 146 E HN 0.582 nan 8.360 nan 0.000 0.422 147 S N 1.974 117.665 115.700 -0.014 0.000 2.541 147 S HA 0.622 5.093 4.470 0.000 0.000 0.283 147 S C -0.448 173.973 174.600 -0.298 0.000 1.196 147 S CA -0.718 57.301 58.200 -0.301 0.000 1.062 147 S CB 1.613 64.621 63.200 -0.321 0.000 1.009 147 S HN 0.288 nan 8.310 nan 0.000 0.502 148 V N 3.547 123.229 119.914 -0.387 0.000 2.531 148 V HA 0.459 4.579 4.120 0.000 0.000 0.301 148 V C -2.537 173.389 176.094 -0.281 0.000 1.034 148 V CA -2.218 59.922 62.300 -0.266 0.000 0.865 148 V CB 1.607 33.310 31.823 -0.200 0.000 0.995 148 V HN 0.766 nan 8.190 nan 0.000 0.424 149 P HA 0.111 nan 4.420 nan 0.000 0.265 149 P C 0.291 177.527 177.300 -0.107 0.000 1.193 149 P CA 0.499 63.513 63.100 -0.143 0.000 0.765 149 P CB 0.406 32.067 31.700 -0.064 0.000 0.823 150 Q N 0.019 119.773 119.800 -0.077 0.000 2.325 150 Q HA -0.275 4.065 4.340 0.000 0.000 0.153 150 Q C 1.443 177.388 176.000 -0.093 0.000 0.593 150 Q CA 1.812 57.582 55.803 -0.054 0.000 1.337 150 Q CB -1.575 27.142 28.738 -0.035 0.000 1.265 150 Q HN 0.577 nan 8.270 nan 0.000 0.987 151 R N 0.619 121.028 120.500 -0.153 0.000 2.064 151 R HA 0.004 4.344 4.340 0.000 0.000 0.221 151 R C -0.227 175.916 176.300 -0.262 0.000 1.136 151 R CA 1.049 57.040 56.100 -0.181 0.000 0.980 151 R CB 0.422 30.604 30.300 -0.197 0.000 0.876 151 R HN 0.103 nan 8.270 nan 0.000 0.437 152 D N 0.993 121.128 120.400 -0.442 0.000 2.217 152 D HA 0.135 4.775 4.640 0.000 0.000 0.243 152 D C -0.799 175.142 176.300 -0.599 0.000 1.054 152 D CA -0.382 53.154 54.000 -0.774 0.000 0.838 152 D CB 2.193 42.025 40.800 -1.614 0.000 1.162 152 D HN 0.024 nan 8.370 nan 0.000 0.472 153 L N 4.047 125.045 121.223 -0.374 0.000 2.990 153 L HA 0.253 4.593 4.340 0.000 0.000 0.231 153 L C -0.974 176.024 176.870 0.213 0.000 1.341 153 L CA -0.414 54.437 54.840 0.018 0.000 1.208 153 L CB -0.704 41.441 42.059 0.144 0.000 1.571 153 L HN 0.364 nan 8.230 nan 0.000 0.453 154 W N -1.178 120.167 121.300 0.075 0.000 3.005 154 W HA 0.411 5.071 4.660 0.000 0.000 0.343 154 W C -1.204 175.293 176.519 -0.037 0.000 1.243 154 W CA -0.971 56.457 57.345 0.139 0.000 1.186 154 W CB 1.039 30.626 29.460 0.211 0.000 1.453 154 W HN -0.065 nan 8.180 nan 0.000 0.575 155 N N 0.701 119.685 118.700 0.473 0.000 2.399 155 N HA 0.489 5.229 4.740 0.000 0.000 0.280 155 N C -0.775 175.104 175.510 0.615 0.000 1.008 155 N CA -0.328 52.853 53.050 0.218 0.000 0.894 155 N CB 1.959 40.516 38.487 0.116 0.000 1.273 155 N HN 0.590 nan 8.380 nan 0.000 0.486 156 A N 4.841 127.942 122.820 0.469 0.000 3.063 156 A HA 0.363 4.684 4.320 0.000 0.000 0.263 156 A C 0.274 178.011 177.584 0.255 0.000 1.736 156 A CA -0.320 51.918 52.037 0.335 0.000 1.408 156 A CB -1.366 17.746 19.000 0.187 0.000 1.108 156 A HN 0.670 nan 8.150 nan 0.000 0.621 157 I N -4.094 116.738 120.570 0.436 0.000 3.042 157 I HA 0.741 4.912 4.170 0.000 0.000 0.310 157 I C -1.170 175.255 176.117 0.514 0.000 1.117 157 I CA -1.021 60.543 61.300 0.440 0.000 1.003 157 I CB 2.070 40.383 38.000 0.521 0.000 1.228 157 I HN 0.151 nan 8.210 nan 0.000 0.443 158 D N 0.662 121.354 120.400 0.488 0.000 2.823 158 D HA -0.084 4.556 4.640 0.000 0.000 0.248 158 D C -2.508 174.022 176.300 0.383 0.000 1.076 158 D CA 0.289 54.581 54.000 0.486 0.000 0.760 158 D CB -1.319 39.763 40.800 0.470 0.000 1.065 158 D HN 0.563 nan 8.370 nan 0.000 0.432 159 P HA 0.423 nan 4.420 nan 0.000 0.271 159 P C -0.733 176.644 177.300 0.127 0.000 1.218 159 P CA -0.186 63.011 63.100 0.162 0.000 0.780 159 P CB 1.348 33.091 31.700 0.071 0.000 0.901 160 A N 3.440 126.240 122.820 -0.034 0.000 2.427 160 A HA 0.617 4.937 4.320 0.000 0.000 0.298 160 A C -0.877 176.519 177.584 -0.313 0.000 1.036 160 A CA -0.616 51.349 52.037 -0.119 0.000 0.701 160 A CB 1.023 19.910 19.000 -0.188 0.000 1.250 160 A HN 0.312 nan 8.150 nan 0.000 0.412 161 I N 2.587 122.954 120.570 -0.339 0.000 2.359 161 I HA 0.558 4.728 4.170 0.000 0.000 0.294 161 I C -0.530 175.348 176.117 -0.398 0.000 0.987 161 I CA -0.589 60.407 61.300 -0.508 0.000 1.225 161 I CB 1.097 38.639 38.000 -0.763 0.000 1.366 161 I HN 0.618 nan 8.210 nan 0.000 0.466 162 I N 5.131 125.501 120.570 -0.332 0.000 2.619 162 I HA 0.728 4.898 4.170 0.000 0.000 0.292 162 I C -0.531 175.586 176.117 0.001 0.000 1.100 162 I CA -0.341 60.885 61.300 -0.122 0.000 1.043 162 I CB 1.904 39.839 38.000 -0.108 0.000 1.239 162 I HN 0.656 nan 8.210 nan 0.000 0.420 163 A N 4.834 127.733 122.820 0.132 0.000 2.306 163 A HA 0.756 5.077 4.320 0.000 0.000 0.330 163 A C -0.923 176.810 177.584 0.248 0.000 1.146 163 A CA -0.409 51.744 52.037 0.193 0.000 0.827 163 A CB 0.561 19.699 19.000 0.230 0.000 1.178 163 A HN 0.780 nan 8.150 nan 0.000 0.490 164 D N -0.490 120.056 120.400 0.243 0.000 2.569 164 D HA 0.347 4.987 4.640 0.000 0.000 0.266 164 D C -0.325 176.011 176.300 0.061 0.000 1.164 164 D CA -0.476 53.643 54.000 0.198 0.000 1.071 164 D CB 0.280 41.164 40.800 0.141 0.000 1.183 164 D HN 0.232 nan 8.370 nan 0.000 0.613 165 D N -1.743 118.579 120.400 -0.130 0.000 2.363 165 D HA -0.051 4.589 4.640 0.000 0.000 0.220 165 D C 0.444 176.609 176.300 -0.225 0.000 0.994 165 D CA 0.785 54.648 54.000 -0.229 0.000 0.890 165 D CB -0.070 40.537 40.800 -0.323 0.000 0.906 165 D HN 0.392 nan 8.370 nan 0.000 0.530 166 H N -0.911 118.217 119.070 0.096 0.000 2.507 166 H HA 0.346 4.902 4.556 0.000 0.000 0.294 166 H C 1.548 176.914 175.328 0.064 0.000 1.064 166 H CA 0.338 56.430 56.048 0.072 0.000 1.138 166 H CB 0.331 30.139 29.762 0.077 0.000 1.515 166 H HN 0.078 nan 8.280 nan 0.000 0.547 167 G N 1.367 110.244 108.800 0.129 0.000 2.175 167 G HA2 -0.305 3.656 3.960 0.000 0.000 0.265 167 G HA3 -0.305 3.656 3.960 0.000 0.000 0.265 167 G C 0.189 175.134 174.900 0.075 0.000 0.979 167 G CA 0.185 45.346 45.100 0.101 0.000 0.663 167 G HN 0.459 nan 8.290 nan 0.000 0.533 168 Q N -0.701 119.148 119.800 0.082 0.000 2.227 168 Q HA 0.657 4.997 4.340 0.000 0.000 0.245 168 Q C -0.281 175.663 176.000 -0.093 0.000 0.926 168 Q CA -0.741 55.024 55.803 -0.064 0.000 0.895 168 Q CB 2.569 31.239 28.738 -0.113 0.000 1.230 168 Q HN 0.197 nan 8.270 nan 0.000 0.450 169 V N 1.397 121.109 119.914 -0.336 0.000 2.540 169 V HA 0.469 4.589 4.120 0.000 0.000 0.302 169 V C -1.225 174.511 176.094 -0.597 0.000 1.035 169 V CA -0.874 61.233 62.300 -0.321 0.000 0.873 169 V CB 0.865 32.475 31.823 -0.354 0.000 0.992 169 V HN 0.678 nan 8.190 nan 0.000 0.428 170 W N 3.446 124.511 121.300 -0.392 0.000 2.781 170 W HA 0.774 5.435 4.660 0.000 0.000 0.345 170 W C -0.104 176.034 176.519 -0.636 0.000 1.085 170 W CA -0.783 56.269 57.345 -0.488 0.000 1.198 170 W CB 1.785 31.014 29.460 -0.386 0.000 1.423 170 W HN 0.438 nan 8.180 nan 0.000 0.532 171 M N 3.097 122.316 119.600 -0.634 0.000 2.227 171 M HA 0.483 4.963 4.480 0.000 0.000 0.335 171 M C -0.229 175.785 176.300 -0.477 0.000 1.053 171 M CA -0.319 54.568 55.300 -0.689 0.000 0.973 171 M CB 1.036 33.041 32.600 -0.991 0.000 1.623 171 M HN 0.466 nan 8.290 nan 0.000 0.434 172 S N 4.903 120.437 115.700 -0.277 0.000 2.565 172 S HA 0.872 5.342 4.470 0.000 0.000 0.290 172 S C -0.714 173.919 174.600 0.054 0.000 1.150 172 S CA -0.581 57.529 58.200 -0.151 0.000 1.058 172 S CB 1.267 64.343 63.200 -0.206 0.000 1.032 172 S HN 0.749 nan 8.310 nan 0.000 0.510 173 F N -1.370 118.533 119.950 -0.078 0.000 2.779 173 F HA 0.915 5.442 4.527 0.000 0.000 0.316 173 F C -0.301 175.565 175.800 0.110 0.000 1.164 173 F CA -0.034 57.988 58.000 0.037 0.000 0.924 173 F CB 0.970 40.014 39.000 0.074 0.000 1.348 173 F HN 1.237 nan 8.300 nan 0.000 0.467 174 G N 0.310 109.270 108.800 0.267 0.000 2.339 174 G HA2 0.524 4.484 3.960 0.000 0.000 0.381 174 G HA3 0.524 4.484 3.960 0.000 0.000 0.381 174 G C -1.688 173.430 174.900 0.364 0.000 1.400 174 G CA -0.343 44.894 45.100 0.228 0.000 1.002 174 G HN 1.825 nan 8.290 nan 0.000 0.633 175 S N -0.132 115.847 115.700 0.466 0.000 2.590 175 S HA 0.687 5.158 4.470 0.000 0.000 0.286 175 S C -0.026 175.062 174.600 0.813 0.000 1.147 175 S CA 0.444 59.007 58.200 0.606 0.000 0.963 175 S CB -0.087 63.505 63.200 0.652 0.000 1.124 175 S HN 2.059 nan 8.310 nan 0.000 0.458 176 F N 2.473 122.638 119.950 0.357 0.000 2.182 176 F HA -0.278 4.250 4.527 0.000 0.000 0.318 176 F C 1.442 177.492 175.800 0.416 0.000 0.129 176 F CA 1.721 59.894 58.000 0.289 0.000 0.911 176 F CB -1.176 37.950 39.000 0.211 0.000 4.131 176 F HN 0.870 nan 8.300 nan 0.000 0.140 177 W N -1.579 119.914 121.300 0.322 0.000 2.047 177 W HA -0.300 4.360 4.660 0.000 0.000 0.283 177 W C 1.619 178.226 176.519 0.146 0.000 1.201 177 W CA 1.537 59.001 57.345 0.198 0.000 1.140 177 W CB -1.725 27.855 29.460 0.200 0.000 0.885 177 W HN 0.995 nan 8.180 nan 0.000 0.538 178 G N 1.505 110.559 108.800 0.423 0.000 3.383 178 G HA2 0.459 4.419 3.960 0.000 0.000 0.251 178 G HA3 0.459 4.419 3.960 0.000 0.000 0.251 178 G C 0.526 175.557 174.900 0.219 0.000 1.203 178 G CA 1.134 46.393 45.100 0.265 0.000 0.852 178 G HN 1.419 nan 8.290 nan 0.000 0.531 179 G N -0.149 108.789 108.800 0.231 0.000 2.481 179 G HA2 -0.176 3.785 3.960 0.000 0.000 0.230 179 G HA3 -0.176 3.785 3.960 0.000 0.000 0.230 179 G C -0.359 174.591 174.900 0.082 0.000 1.210 179 G CA -0.363 44.821 45.100 0.138 0.000 0.936 179 G HN 0.648 nan 8.290 nan 0.000 0.583 180 L N 0.624 121.844 121.223 -0.004 0.000 2.329 180 L HA 0.715 5.055 4.340 0.000 0.000 0.279 180 L C 0.049 176.795 176.870 -0.206 0.000 1.014 180 L CA -1.087 53.671 54.840 -0.137 0.000 0.814 180 L CB 1.871 43.876 42.059 -0.091 0.000 1.257 180 L HN 0.427 nan 8.230 nan 0.000 0.424 181 K N 2.715 122.845 120.400 -0.449 0.000 2.340 181 K HA 0.710 5.031 4.320 0.000 0.000 0.244 181 K C -1.383 175.050 176.600 -0.279 0.000 0.973 181 K CA -0.883 55.197 56.287 -0.344 0.000 0.828 181 K CB 3.112 35.319 32.500 -0.489 0.000 1.226 181 K HN 0.339 nan 8.250 nan 0.000 0.437 182 L N 2.568 123.720 121.223 -0.118 0.000 2.409 182 L HA 0.574 4.914 4.340 0.000 0.000 0.272 182 L C -1.484 175.349 176.870 -0.061 0.000 0.980 182 L CA -0.573 54.199 54.840 -0.114 0.000 0.826 182 L CB 1.022 43.011 42.059 -0.118 0.000 1.268 182 L HN 0.607 nan 8.230 nan 0.000 0.407 183 F N 2.150 121.930 119.950 -0.283 0.000 2.599 183 F HA 0.629 5.156 4.527 0.000 0.000 0.311 183 F C -0.855 174.826 175.800 -0.199 0.000 1.076 183 F CA -1.208 56.514 58.000 -0.463 0.000 0.937 183 F CB 1.241 39.304 39.000 -1.562 0.000 1.282 183 F HN 0.442 nan 8.300 nan 0.000 0.460 184 K N 3.255 123.535 120.400 -0.199 0.000 2.297 184 K HA 0.491 4.811 4.320 0.000 0.000 0.286 184 K C -1.000 175.372 176.600 -0.379 0.000 1.053 184 K CA -0.401 55.449 56.287 -0.727 0.000 0.940 184 K CB 0.627 32.601 32.500 -0.877 0.000 1.019 184 K HN 0.821 nan 8.250 nan 0.000 0.475 185 L N 3.857 124.782 121.223 -0.497 0.000 2.439 185 L HA 0.169 4.509 4.340 0.000 0.000 0.261 185 L C 0.864 177.597 176.870 -0.230 0.000 1.153 185 L CA -0.877 53.792 54.840 -0.284 0.000 0.808 185 L CB 0.606 42.457 42.059 -0.347 0.000 1.126 185 L HN 0.850 nan 8.230 nan 0.000 0.460 186 N N 0.041 118.673 118.700 -0.115 0.000 2.322 186 N HA -0.020 4.720 4.740 0.000 0.000 0.270 186 N C 0.222 175.680 175.510 -0.087 0.000 1.286 186 N CA -0.292 52.709 53.050 -0.083 0.000 0.948 186 N CB 0.262 38.733 38.487 -0.026 0.000 1.164 186 N HN 0.470 nan 8.380 nan 0.000 0.551 187 D N -1.304 119.073 120.400 -0.038 0.000 2.144 187 D HA -0.132 4.508 4.640 0.000 0.000 0.199 187 D C 0.521 176.843 176.300 0.037 0.000 0.984 187 D CA 1.423 55.422 54.000 -0.003 0.000 0.834 187 D CB -0.280 40.533 40.800 0.023 0.000 0.955 187 D HN 0.746 nan 8.370 nan 0.000 0.465 188 D N -0.204 120.228 120.400 0.053 0.000 2.340 188 D HA -0.014 4.626 4.640 0.000 0.000 0.220 188 D C 0.817 177.168 176.300 0.085 0.000 1.039 188 D CA -0.061 54.015 54.000 0.126 0.000 0.866 188 D CB -0.439 40.459 40.800 0.164 0.000 0.913 188 D HN 0.210 nan 8.370 nan 0.000 0.523 189 L N 0.054 121.246 121.223 -0.053 0.000 3.865 189 L HA -0.234 4.107 4.340 0.000 0.000 0.408 189 L C 0.966 177.900 176.870 0.106 0.000 1.209 189 L CA 0.912 55.684 54.840 -0.114 0.000 0.940 189 L CB -2.746 39.057 42.059 -0.426 0.000 1.971 189 L HN 0.381 nan 8.230 nan 0.000 0.899 190 T N -4.934 109.695 114.554 0.125 0.000 3.001 190 T HA 0.408 4.758 4.350 0.000 0.000 0.251 190 T C 0.677 175.443 174.700 0.110 0.000 1.040 190 T CA -0.009 62.186 62.100 0.158 0.000 0.985 190 T CB 0.603 69.552 68.868 0.136 0.000 1.011 190 T HN 0.316 nan 8.240 nan 0.000 0.509 191 R N 0.565 121.116 120.500 0.084 0.000 2.716 191 R HA 0.571 4.912 4.340 0.000 0.000 0.271 191 R C -3.287 173.075 176.300 0.103 0.000 1.028 191 R CA -1.943 54.199 56.100 0.071 0.000 0.883 191 R CB 1.140 31.456 30.300 0.026 0.000 1.250 191 R HN -0.049 nan 8.270 nan 0.000 0.465 192 P HA 0.111 nan 4.420 nan 0.000 0.268 192 P C -0.919 176.413 177.300 0.053 0.000 1.205 192 P CA -0.051 63.135 63.100 0.144 0.000 0.771 192 P CB 0.671 32.359 31.700 -0.020 0.000 0.858 193 A N 3.357 126.184 122.820 0.011 0.000 2.520 193 A HA 0.136 4.456 4.320 0.000 0.000 0.235 193 A C 0.312 177.899 177.584 0.005 0.000 1.065 193 A CA 0.306 52.323 52.037 -0.033 0.000 0.764 193 A CB -0.166 18.769 19.000 -0.108 0.000 1.002 193 A HN 0.446 nan 8.150 nan 0.000 0.502 194 E N 1.686 121.886 120.200 -0.001 0.000 2.176 194 E HA 0.470 4.821 4.350 0.000 0.000 0.267 194 E C -2.290 174.311 176.600 0.003 0.000 0.893 194 E CA -1.531 54.875 56.400 0.010 0.000 0.761 194 E CB 0.947 30.651 29.700 0.006 0.000 1.133 194 E HN 0.543 nan 8.360 nan 0.000 0.409 195 P HA 0.096 nan 4.420 nan 0.000 0.270 195 P C -0.400 176.929 177.300 0.048 0.000 1.223 195 P CA -0.218 62.897 63.100 0.025 0.000 0.785 195 P CB 0.616 32.330 31.700 0.023 0.000 0.923 196 Q N 0.910 120.761 119.800 0.085 0.000 2.327 196 Q HA 0.224 4.564 4.340 0.000 0.000 0.254 196 Q C -0.324 175.804 176.000 0.213 0.000 0.952 196 Q CA -0.037 55.872 55.803 0.177 0.000 0.884 196 Q CB 0.805 29.704 28.738 0.268 0.000 1.224 196 Q HN 0.444 nan 8.270 nan 0.000 0.422 197 E N 2.159 122.506 120.200 0.245 0.000 2.255 197 E HA 0.293 4.644 4.350 0.000 0.000 0.256 197 E C -1.396 175.364 176.600 0.267 0.000 0.887 197 E CA -0.360 56.174 56.400 0.225 0.000 0.782 197 E CB 0.983 30.794 29.700 0.185 0.000 1.214 197 E HN 0.369 nan 8.360 nan 0.000 0.417 198 W N 1.519 122.775 121.300 -0.073 0.000 2.706 198 W HA 0.431 5.091 4.660 0.000 0.000 0.346 198 W C 0.095 176.364 176.519 -0.418 0.000 1.071 198 W CA -0.272 57.037 57.345 -0.059 0.000 1.206 198 W CB 1.346 30.775 29.460 -0.052 0.000 1.413 198 W HN 0.418 nan 8.180 nan 0.000 0.542 199 H N 0.693 119.915 119.070 0.254 0.000 2.947 199 H HA 0.261 4.818 4.556 0.000 0.000 0.354 199 H C -0.883 174.492 175.328 0.079 0.000 1.085 199 H CA -0.820 55.296 56.048 0.113 0.000 1.253 199 H CB 1.978 31.732 29.762 -0.013 0.000 1.757 199 H HN 0.128 nan 8.280 nan 0.000 0.523 200 S N 2.688 118.491 115.700 0.172 0.000 2.548 200 S HA 0.159 4.629 4.470 0.000 0.000 0.277 200 S C 1.794 176.447 174.600 0.088 0.000 1.315 200 S CA -0.455 57.807 58.200 0.102 0.000 1.050 200 S CB 0.353 63.610 63.200 0.095 0.000 0.918 200 S HN 0.643 nan 8.310 nan 0.000 0.497 201 I N -0.671 119.923 120.570 0.039 0.000 4.433 201 I HA 0.651 4.821 4.170 0.000 0.000 0.322 201 I C 0.384 176.523 176.117 0.036 0.000 1.284 201 I CA -0.373 60.959 61.300 0.053 0.000 1.269 201 I CB 0.284 38.263 38.000 -0.036 0.000 1.219 201 I HN 0.510 nan 8.210 nan 0.000 0.436 202 A N 1.311 124.139 122.820 0.013 0.000 2.547 202 A HA 0.831 5.151 4.320 0.000 0.000 0.297 202 A C -1.191 176.427 177.584 0.055 0.000 1.056 202 A CA -0.578 51.487 52.037 0.046 0.000 0.688 202 A CB 1.637 20.659 19.000 0.036 0.000 1.282 202 A HN 0.215 nan 8.150 nan 0.000 0.400 203 K N 1.087 121.527 120.400 0.066 0.000 2.551 203 K HA 0.726 5.046 4.320 0.000 0.000 0.269 203 K C -1.549 175.052 176.600 0.002 0.000 0.949 203 K CA -0.607 55.705 56.287 0.041 0.000 0.849 203 K CB 2.423 34.951 32.500 0.047 0.000 1.411 203 K HN 0.570 nan 8.250 nan 0.000 0.432 204 L N 0.740 121.929 121.223 -0.057 0.000 2.301 204 L HA 0.422 4.762 4.340 0.000 0.000 0.264 204 L C -0.093 176.724 176.870 -0.089 0.000 1.016 204 L CA -1.160 53.604 54.840 -0.128 0.000 0.821 204 L CB 1.750 43.646 42.059 -0.273 0.000 1.346 204 L HN 0.608 nan 8.230 nan 0.000 0.429 205 E N 1.977 122.118 120.200 -0.098 0.000 2.502 205 E HA 0.098 4.448 4.350 0.000 0.000 0.261 205 E C -0.731 175.834 176.600 -0.059 0.000 0.974 205 E CA 0.760 57.121 56.400 -0.065 0.000 0.936 205 E CB 0.445 30.104 29.700 -0.068 0.000 0.926 205 E HN 0.416 nan 8.360 nan 0.000 0.459 206 R N 2.904 123.386 120.500 -0.030 0.000 2.563 206 R HA 0.212 4.552 4.340 0.000 0.000 0.262 206 R C -1.473 174.823 176.300 -0.006 0.000 1.128 206 R CA -0.429 55.657 56.100 -0.023 0.000 0.969 206 R CB 1.283 31.578 30.300 -0.009 0.000 1.251 206 R HN 0.573 nan 8.270 nan 0.000 0.442 207 S N 2.114 117.808 115.700 -0.010 0.000 2.545 207 S HA 0.122 4.592 4.470 0.000 0.000 0.275 207 S C 1.525 176.129 174.600 0.007 0.000 1.299 207 S CA -0.310 57.889 58.200 -0.002 0.000 1.048 207 S CB 1.287 64.482 63.200 -0.008 0.000 0.938 207 S HN 0.505 nan 8.310 nan 0.000 0.496 208 V N 5.053 124.977 119.914 0.016 0.000 2.913 208 V HA -0.042 4.078 4.120 0.000 0.000 0.260 208 V C 1.703 177.806 176.094 0.015 0.000 1.098 208 V CA 1.402 63.716 62.300 0.023 0.000 1.121 208 V CB -1.063 30.775 31.823 0.025 0.000 0.714 208 V HN 0.860 nan 8.190 nan 0.000 0.487 209 L N -0.577 120.649 121.223 0.006 0.000 2.362 209 L HA 0.089 4.429 4.340 0.000 0.000 0.219 209 L C 1.735 178.605 176.870 -0.001 0.000 1.134 209 L CA 0.783 55.624 54.840 0.002 0.000 0.807 209 L CB -0.343 41.715 42.059 -0.001 0.000 0.927 209 L HN 0.420 nan 8.230 nan 0.000 0.447 210 M N 0.961 120.559 119.600 -0.004 0.000 2.250 210 M HA -0.049 4.431 4.480 0.000 0.000 0.325 210 M C 0.175 176.475 176.300 -0.000 0.000 1.084 210 M CA 0.010 55.303 55.300 -0.012 0.000 1.161 210 M CB 0.494 33.077 32.600 -0.029 0.000 1.481 210 M HN -0.081 nan 8.290 nan 0.000 0.449 211 D N 2.814 123.211 120.400 -0.004 0.000 2.472 211 D HA -0.040 4.601 4.640 0.000 0.000 0.248 211 D C 0.122 176.447 176.300 0.042 0.000 1.174 211 D CA 0.392 54.400 54.000 0.013 0.000 0.883 211 D CB 0.529 41.333 40.800 0.005 0.000 1.149 211 D HN 0.549 nan 8.370 nan 0.000 0.488 212 D N 1.576 122.020 120.400 0.073 0.000 2.221 212 D HA -0.120 4.520 4.640 0.000 0.000 0.204 212 D C 1.498 177.974 176.300 0.293 0.000 0.982 212 D CA 0.998 55.087 54.000 0.147 0.000 0.857 212 D CB 0.224 41.078 40.800 0.090 0.000 0.934 212 D HN 0.244 nan 8.370 nan 0.000 0.475 213 S N -0.146 115.680 115.700 0.211 0.000 2.562 213 S HA 0.022 4.492 4.470 0.000 0.000 0.221 213 S C 0.581 175.386 174.600 0.341 0.000 0.975 213 S CA 0.153 58.523 58.200 0.282 0.000 0.918 213 S CB 0.136 63.418 63.200 0.136 0.000 0.772 213 S HN 0.214 nan 8.310 nan 0.000 0.531 214 Q N 0.152 120.017 119.800 0.109 0.000 2.230 214 Q HA 0.489 4.829 4.340 0.000 0.000 0.253 214 Q C 1.023 176.559 176.000 -0.775 0.000 0.919 214 Q CA -0.213 55.486 55.803 -0.174 0.000 0.908 214 Q CB 1.388 30.036 28.738 -0.150 0.000 1.245 214 Q HN 0.214 nan 8.270 nan 0.000 0.437 215 A N 2.316 124.500 122.820 -1.059 0.000 1.940 215 A HA 0.105 4.425 4.320 0.000 0.000 0.219 215 A C 1.029 178.181 177.584 -0.720 0.000 1.176 215 A CA 1.675 52.757 52.037 -1.593 0.000 0.631 215 A CB -0.727 17.724 19.000 -0.916 0.000 0.814 215 A HN 1.052 nan 8.150 nan 0.000 0.446 216 G N -2.341 106.232 108.800 -0.378 0.000 2.660 216 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 216 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 216 G C 0.328 175.211 174.900 -0.029 0.000 1.345 216 G CA 0.052 45.045 45.100 -0.178 0.000 0.877 216 G HN 0.732 nan 8.290 nan 0.000 0.549 217 S N 0.406 116.068 115.700 -0.064 0.000 2.568 217 S HA 0.515 4.985 4.470 0.000 0.000 0.232 217 S C 1.053 175.538 174.600 -0.191 0.000 0.975 217 S CA 0.948 59.107 58.200 -0.068 0.000 0.949 217 S CB 0.471 63.634 63.200 -0.063 0.000 0.829 217 S HN 1.732 nan 8.310 nan 0.000 0.479 218 A N 2.159 124.830 122.820 -0.250 0.000 2.915 218 A HA 0.248 4.568 4.320 0.000 0.000 0.292 218 A C 0.280 177.395 177.584 -0.782 0.000 1.632 218 A CA -0.292 51.522 52.037 -0.372 0.000 1.337 218 A CB -0.286 18.584 19.000 -0.217 0.000 1.111 218 A HN 0.459 nan 8.150 nan 0.000 0.569 219 Q N 1.506 120.851 119.800 -0.759 0.000 2.664 219 Q HA 0.466 4.806 4.340 0.000 0.000 0.223 219 Q C -0.673 174.998 176.000 -0.549 0.000 1.298 219 Q CA 0.397 55.640 55.803 -0.934 0.000 0.965 219 Q CB 0.202 28.736 28.738 -0.339 0.000 1.510 219 Q HN 0.771 nan 8.270 nan 0.000 0.567 220 I N 1.296 121.557 120.570 -0.516 0.000 2.680 220 I HA 0.313 4.483 4.170 0.000 0.000 0.291 220 I C -1.546 174.633 176.117 0.103 0.000 1.244 220 I CA -0.291 60.971 61.300 -0.063 0.000 1.042 220 I CB 1.618 39.599 38.000 -0.033 0.000 1.277 220 I HN 0.570 nan 8.210 nan 0.000 0.423 221 E N 6.196 126.518 120.200 0.202 0.000 2.429 221 E HA 0.682 5.032 4.350 0.000 0.000 0.280 221 E C -0.703 175.961 176.600 0.106 0.000 1.068 221 E CA -0.688 55.863 56.400 0.252 0.000 0.837 221 E CB 1.722 31.693 29.700 0.451 0.000 1.357 221 E HN 1.486 nan 8.360 nan 0.000 0.455 222 A N 0.336 123.196 122.820 0.066 0.000 2.740 222 A HA -0.066 4.254 4.320 0.000 0.000 0.291 222 A C -2.363 175.189 177.584 -0.053 0.000 1.432 222 A CA 0.213 52.165 52.037 -0.140 0.000 0.728 222 A CB -1.897 16.718 19.000 -0.642 0.000 1.091 222 A HN 0.498 nan 8.150 nan 0.000 0.431 223 P HA 0.531 nan 4.420 nan 0.000 0.271 223 P C -0.476 176.882 177.300 0.096 0.000 1.218 223 P CA 0.269 63.370 63.100 0.001 0.000 0.780 223 P CB 0.551 32.206 31.700 -0.076 0.000 0.901 224 F N 2.787 122.740 119.950 0.005 0.000 2.573 224 F HA 0.500 5.027 4.527 0.000 0.000 0.316 224 F C -0.913 174.964 175.800 0.128 0.000 1.148 224 F CA -0.912 57.123 58.000 0.058 0.000 0.940 224 F CB 1.270 40.294 39.000 0.039 0.000 1.214 224 F HN 0.104 nan 8.300 nan 0.000 0.448 225 I N 6.878 127.209 120.570 -0.398 0.000 2.378 225 I HA 0.415 4.585 4.170 0.000 0.000 0.291 225 I C -1.379 174.731 176.117 -0.012 0.000 0.992 225 I CA -0.959 60.270 61.300 -0.118 0.000 1.154 225 I CB 1.785 39.686 38.000 -0.164 0.000 1.315 225 I HN 0.409 nan 8.210 nan 0.000 0.448 226 L N 6.734 128.152 121.223 0.325 0.000 2.356 226 L HA 0.544 4.884 4.340 0.000 0.000 0.277 226 L C -0.274 176.771 176.870 0.293 0.000 0.996 226 L CA -0.559 54.496 54.840 0.358 0.000 0.822 226 L CB 1.403 43.785 42.059 0.538 0.000 1.256 226 L HN 0.475 nan 8.230 nan 0.000 0.413 227 R N 3.764 124.333 120.500 0.116 0.000 2.267 227 R HA 0.502 4.842 4.340 0.000 0.000 0.319 227 R C -1.170 175.090 176.300 -0.067 0.000 1.067 227 R CA -0.032 55.992 56.100 -0.127 0.000 0.936 227 R CB 0.348 30.486 30.300 -0.270 0.000 1.006 227 R HN 0.555 nan 8.270 nan 0.000 0.452 228 K N 3.633 123.982 120.400 -0.084 0.000 2.601 228 K HA 0.515 4.835 4.320 0.000 0.000 0.249 228 K C -0.060 176.393 176.600 -0.245 0.000 0.966 228 K CA 0.312 56.441 56.287 -0.263 0.000 0.827 228 K CB 1.200 33.294 32.500 -0.676 0.000 1.178 228 K HN 0.681 nan 8.250 nan 0.000 0.437 229 G N 3.422 112.065 108.800 -0.262 0.000 2.583 229 G HA2 -0.316 3.644 3.960 0.000 0.000 0.292 229 G HA3 -0.316 3.644 3.960 0.000 0.000 0.292 229 G C 0.127 174.895 174.900 -0.218 0.000 1.203 229 G CA 0.416 45.389 45.100 -0.212 0.000 0.987 229 G HN 0.643 nan 8.290 nan 0.000 0.554 230 D N 0.400 120.665 120.400 -0.224 0.000 2.340 230 D HA 0.294 4.934 4.640 0.000 0.000 0.220 230 D C 0.242 176.219 176.300 -0.537 0.000 1.039 230 D CA 0.681 54.461 54.000 -0.367 0.000 0.866 230 D CB 0.115 40.661 40.800 -0.423 0.000 0.913 230 D HN 0.313 nan 8.370 nan 0.000 0.523 231 Y N -0.731 119.381 120.300 -0.313 0.000 2.509 231 Y HA 0.352 4.902 4.550 0.000 0.000 0.341 231 Y C -0.371 175.269 175.900 -0.433 0.000 1.038 231 Y CA -1.107 56.748 58.100 -0.408 0.000 1.089 231 Y CB 1.132 39.193 38.460 -0.667 0.000 1.241 231 Y HN -0.221 nan 8.280 nan 0.000 0.468 232 Y N 1.152 121.370 120.300 -0.138 0.000 2.330 232 Y HA 0.385 4.935 4.550 0.000 0.000 0.336 232 Y C -1.080 174.763 175.900 -0.095 0.000 1.036 232 Y CA -0.795 57.294 58.100 -0.017 0.000 1.125 232 Y CB 0.701 39.172 38.460 0.019 0.000 1.194 232 Y HN 0.414 nan 8.280 nan 0.000 0.469 233 Y N 3.589 124.021 120.300 0.219 0.000 2.328 233 Y HA 0.388 4.938 4.550 0.000 0.000 0.337 233 Y C -0.660 175.136 175.900 -0.173 0.000 0.966 233 Y CA -0.972 57.130 58.100 0.003 0.000 1.136 233 Y CB 1.318 39.722 38.460 -0.092 0.000 1.170 233 Y HN 0.433 nan 8.280 nan 0.000 0.470 234 L N 5.537 126.633 121.223 -0.212 0.000 2.255 234 L HA 0.530 4.870 4.340 0.000 0.000 0.289 234 L C -1.456 175.183 176.870 -0.385 0.000 1.046 234 L CA -0.434 54.151 54.840 -0.424 0.000 0.816 234 L CB -0.462 41.067 42.059 -0.883 0.000 1.197 234 L HN 0.333 nan 8.230 nan 0.000 0.427 235 F N 4.468 124.404 119.950 -0.023 0.000 2.394 235 F HA 0.746 5.273 4.527 0.000 0.000 0.340 235 F C 0.695 176.427 175.800 -0.113 0.000 1.105 235 F CA -0.066 57.899 58.000 -0.059 0.000 1.124 235 F CB 1.316 40.300 39.000 -0.026 0.000 1.145 235 F HN 0.642 nan 8.300 nan 0.000 0.505 236 A N 1.219 124.026 122.820 -0.022 0.000 2.527 236 A HA 0.785 5.105 4.320 0.000 0.000 0.293 236 A C -1.083 176.387 177.584 -0.190 0.000 1.117 236 A CA -0.777 51.213 52.037 -0.079 0.000 0.723 236 A CB 1.292 20.260 19.000 -0.053 0.000 1.313 236 A HN 0.555 nan 8.150 nan 0.000 0.411 237 S N 0.564 116.155 115.700 -0.181 0.000 2.442 237 S HA 0.555 5.025 4.470 0.000 0.000 0.297 237 S C -1.261 173.283 174.600 -0.093 0.000 1.131 237 S CA -0.180 57.808 58.200 -0.353 0.000 1.092 237 S CB 0.217 63.049 63.200 -0.613 0.000 0.998 237 S HN 0.488 nan 8.310 nan 0.000 0.478 238 W N 1.539 122.542 121.300 -0.494 0.000 2.639 238 W HA 0.700 5.360 4.660 0.000 0.000 0.347 238 W C 0.749 177.118 176.519 -0.250 0.000 1.067 238 W CA -0.282 56.831 57.345 -0.387 0.000 1.218 238 W CB 0.772 29.916 29.460 -0.527 0.000 1.393 238 W HN 1.060 nan 8.180 nan 0.000 0.557 239 G N 0.972 109.872 108.800 0.166 0.000 2.615 239 G HA2 -0.112 3.849 3.960 0.000 0.000 0.218 239 G HA3 -0.112 3.849 3.960 0.000 0.000 0.218 239 G C -2.144 173.025 174.900 0.449 0.000 1.339 239 G CA -1.082 44.182 45.100 0.274 0.000 0.884 239 G HN 0.428 nan 8.290 nan 0.000 0.559 240 L N 1.096 122.563 121.223 0.406 0.000 2.298 240 L HA 0.581 4.921 4.340 0.000 0.000 0.284 240 L C 1.548 178.495 176.870 0.128 0.000 1.013 240 L CA -0.539 54.480 54.840 0.299 0.000 0.824 240 L CB 0.215 42.395 42.059 0.202 0.000 1.221 240 L HN 1.264 nan 8.230 nan 0.000 0.418 241 C N 0.850 120.004 119.300 -0.243 0.000 2.560 241 C HA 0.441 4.901 4.460 0.000 0.000 0.334 241 C C 1.614 176.478 174.990 -0.210 0.000 1.404 241 C CA -0.555 58.183 59.018 -0.466 0.000 2.410 241 C CB 0.414 27.655 27.740 -0.831 0.000 2.268 241 C HN 1.003 nan 8.230 nan 0.000 0.673 242 C N -0.345 118.777 119.300 -0.297 0.000 4.397 242 C HA -0.098 4.362 4.460 0.000 0.000 0.291 242 C C 1.145 175.935 174.990 -0.333 0.000 1.408 242 C CA 0.958 59.770 59.018 -0.345 0.000 1.971 242 C CB -3.169 24.434 27.740 -0.228 0.000 1.258 242 C HN 0.980 nan 8.230 nan 0.000 0.795 243 R N -0.021 120.266 120.500 -0.355 0.000 2.572 243 R HA 0.092 4.432 4.340 0.000 0.000 0.370 243 R C 0.309 176.410 176.300 -0.332 0.000 1.005 243 R CA -0.247 55.703 56.100 -0.251 0.000 1.146 243 R CB 0.275 30.497 30.300 -0.130 0.000 1.390 243 R HN 0.791 nan 8.270 nan 0.000 0.553 244 K N 0.491 120.599 120.400 -0.487 0.000 5.502 244 K HA -0.273 4.047 4.320 0.000 0.000 0.379 244 K C 0.731 176.746 176.600 -0.975 0.000 0.908 244 K CA 0.640 56.434 56.287 -0.822 0.000 1.130 244 K CB -1.319 30.868 32.500 -0.521 0.000 1.893 244 K HN 0.549 nan 8.250 nan 0.000 0.379 245 G N 1.673 109.834 108.800 -1.067 0.000 2.383 245 G HA2 -0.312 3.648 3.960 0.000 0.000 0.229 245 G HA3 -0.312 3.648 3.960 0.000 0.000 0.229 245 G C 0.436 175.228 174.900 -0.180 0.000 1.089 245 G CA 0.367 45.168 45.100 -0.498 0.000 0.640 245 G HN 0.596 nan 8.290 nan 0.000 0.510 246 D N 1.404 121.696 120.400 -0.179 0.000 2.349 246 D HA 0.287 4.927 4.640 0.000 0.000 0.214 246 D C 0.862 177.154 176.300 -0.014 0.000 1.063 246 D CA 0.589 54.549 54.000 -0.066 0.000 0.847 246 D CB 0.402 41.164 40.800 -0.063 0.000 0.933 246 D HN 0.380 nan 8.370 nan 0.000 0.513 247 S N 0.242 115.927 115.700 -0.025 0.000 2.510 247 S HA 0.150 4.620 4.470 0.000 0.000 0.279 247 S C 1.388 176.105 174.600 0.194 0.000 1.284 247 S CA -0.149 58.097 58.200 0.075 0.000 1.059 247 S CB 1.105 64.337 63.200 0.055 0.000 0.901 247 S HN 0.288 nan 8.310 nan 0.000 0.491 248 T N -0.679 114.028 114.554 0.256 0.000 3.085 248 T HA 0.175 4.525 4.350 0.000 0.000 0.264 248 T C 0.112 175.103 174.700 0.485 0.000 1.019 248 T CA -0.375 61.913 62.100 0.313 0.000 0.910 248 T CB -0.327 68.695 68.868 0.257 0.000 1.059 248 T HN 0.470 nan 8.240 nan 0.000 0.542 249 Y N 5.177 125.658 120.300 0.303 0.000 2.717 249 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 249 Y C 0.830 176.906 175.900 0.293 0.000 1.217 249 Y CA -0.428 57.834 58.100 0.271 0.000 1.506 249 Y CB 0.025 38.670 38.460 0.309 0.000 1.268 249 Y HN 0.518 nan 8.280 nan 0.000 0.561 250 H N 3.842 122.912 119.070 -0.001 0.000 2.918 250 H HA 0.518 5.074 4.556 0.000 0.000 0.303 250 H C -1.942 173.257 175.328 -0.214 0.000 1.380 250 H CA -1.213 54.789 56.048 -0.077 0.000 1.134 250 H CB 0.809 30.583 29.762 0.020 0.000 1.842 250 H HN 0.561 nan 8.280 nan 0.000 0.533 251 L N 1.873 123.034 121.223 -0.104 0.000 2.329 251 L HA 0.550 4.891 4.340 0.000 0.000 0.279 251 L C 0.222 176.972 176.870 -0.201 0.000 1.014 251 L CA -1.231 53.479 54.840 -0.218 0.000 0.814 251 L CB 1.866 43.831 42.059 -0.158 0.000 1.257 251 L HN 0.548 nan 8.230 nan 0.000 0.424 252 V N 1.368 121.047 119.914 -0.393 0.000 3.046 252 V HA 0.823 4.943 4.120 0.000 0.000 0.316 252 V C -0.765 175.157 176.094 -0.288 0.000 1.104 252 V CA -0.758 61.259 62.300 -0.472 0.000 1.006 252 V CB 2.305 33.503 31.823 -1.041 0.000 1.058 252 V HN 0.495 nan 8.190 nan 0.000 0.440 253 V N 0.720 120.484 119.914 -0.249 0.000 2.971 253 V HA 1.014 5.134 4.120 0.000 0.000 0.309 253 V C 0.131 176.189 176.094 -0.060 0.000 1.130 253 V CA 0.635 62.829 62.300 -0.177 0.000 0.964 253 V CB 1.947 33.689 31.823 -0.136 0.000 1.029 253 V HN 1.655 nan 8.190 nan 0.000 0.427 254 G N 4.189 112.999 108.800 0.016 0.000 2.727 254 G HA2 0.853 4.813 3.960 0.000 0.000 0.289 254 G HA3 0.853 4.813 3.960 0.000 0.000 0.289 254 G C -1.408 173.617 174.900 0.209 0.000 1.418 254 G CA -0.803 44.428 45.100 0.218 0.000 0.818 254 G HN 1.111 nan 8.290 nan 0.000 0.486 255 R N -1.559 119.024 120.500 0.138 0.000 2.668 255 R HA 0.798 5.138 4.340 0.000 0.000 0.272 255 R C -1.684 174.502 176.300 -0.190 0.000 1.019 255 R CA -0.739 55.222 56.100 -0.231 0.000 0.894 255 R CB 1.816 31.491 30.300 -1.041 0.000 1.228 255 R HN 0.740 nan 8.270 nan 0.000 0.460 256 S N 0.214 115.765 115.700 -0.248 0.000 2.541 256 S HA 0.323 4.793 4.470 0.000 0.000 0.271 256 S C -0.046 174.453 174.600 -0.167 0.000 1.133 256 S CA -0.825 57.152 58.200 -0.371 0.000 0.876 256 S CB 1.911 64.427 63.200 -1.141 0.000 1.105 256 S HN 0.690 nan 8.310 nan 0.000 0.470 257 K N 1.296 121.559 120.400 -0.228 0.000 2.103 257 K HA 0.124 4.444 4.320 0.000 0.000 0.204 257 K C 0.284 176.806 176.600 -0.131 0.000 1.052 257 K CA 1.083 57.202 56.287 -0.280 0.000 0.945 257 K CB -0.105 32.217 32.500 -0.297 0.000 0.722 257 K HN 0.570 nan 8.250 nan 0.000 0.443 258 Q N 0.294 119.946 119.800 -0.248 0.000 2.235 258 Q HA 0.105 4.445 4.340 0.000 0.000 0.256 258 Q C 1.036 176.639 176.000 -0.662 0.000 0.951 258 Q CA -0.183 55.417 55.803 -0.338 0.000 0.890 258 Q CB 1.982 30.527 28.738 -0.321 0.000 1.279 258 Q HN -0.188 nan 8.270 nan 0.000 0.444 259 V N 2.715 121.993 119.914 -1.059 0.000 2.594 259 V HA -0.218 3.902 4.120 0.000 0.000 0.253 259 V C 1.683 177.282 176.094 -0.825 0.000 1.069 259 V CA 2.704 64.234 62.300 -1.283 0.000 1.082 259 V CB -0.347 30.566 31.823 -1.517 0.000 0.680 259 V HN 0.984 nan 8.190 nan 0.000 0.469 260 T N -2.319 111.710 114.554 -0.874 0.000 3.148 260 T HA 0.487 4.837 4.350 0.000 0.000 0.253 260 T C 0.888 175.258 174.700 -0.551 0.000 1.134 260 T CA 0.665 62.253 62.100 -0.854 0.000 1.051 260 T CB -0.133 67.987 68.868 -1.246 0.000 0.959 260 T HN 1.406 nan 8.240 nan 0.000 0.525 261 G N 1.959 110.414 108.800 -0.576 0.000 2.498 261 G HA2 0.132 4.092 3.960 0.000 0.000 0.651 261 G HA3 0.132 4.092 3.960 0.000 0.000 0.651 261 G C -3.139 171.526 174.900 -0.392 0.000 1.284 261 G CA -0.727 44.060 45.100 -0.521 0.000 0.950 261 G HN 0.390 nan 8.290 nan 0.000 0.511 262 P HA 0.536 nan 4.420 nan 0.000 0.286 262 P C -1.271 175.875 177.300 -0.257 0.000 1.261 262 P CA -0.370 62.623 63.100 -0.178 0.000 0.821 262 P CB 0.671 32.330 31.700 -0.069 0.000 1.013 263 Y N 1.529 121.792 120.300 -0.062 0.000 2.383 263 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 263 Y C 0.698 176.596 175.900 -0.003 0.000 0.986 263 Y CA -0.181 57.889 58.100 -0.051 0.000 1.175 263 Y CB 0.557 38.975 38.460 -0.070 0.000 1.152 263 Y HN 0.063 nan 8.280 nan 0.000 0.511 264 L N 4.009 125.306 121.223 0.124 0.000 2.331 264 L HA 0.426 4.766 4.340 0.000 0.000 0.275 264 L C -0.056 176.946 176.870 0.220 0.000 1.022 264 L CA -1.187 53.733 54.840 0.134 0.000 0.812 264 L CB 1.245 43.368 42.059 0.106 0.000 1.257 264 L HN 0.591 nan 8.230 nan 0.000 0.435 265 D N 0.922 121.390 120.400 0.114 0.000 2.478 265 D HA 0.129 4.769 4.640 0.000 0.000 0.274 265 D C 0.576 176.769 176.300 -0.179 0.000 1.234 265 D CA -0.459 53.518 54.000 -0.038 0.000 1.069 265 D CB 0.726 41.458 40.800 -0.113 0.000 1.113 265 D HN 0.337 nan 8.370 nan 0.000 0.571 266 K N -1.545 118.476 120.400 -0.631 0.000 2.209 266 K HA -0.072 4.248 4.320 0.000 0.000 0.204 266 K C 1.658 178.126 176.600 -0.219 0.000 1.048 266 K CA 1.598 57.464 56.287 -0.701 0.000 0.940 266 K CB -0.345 31.611 32.500 -0.906 0.000 0.729 266 K HN 0.681 nan 8.250 nan 0.000 0.451 267 T N -2.924 111.540 114.554 -0.149 0.000 3.129 267 T HA 0.178 4.528 4.350 0.000 0.000 0.251 267 T C 1.251 175.948 174.700 -0.004 0.000 1.117 267 T CA 0.372 62.437 62.100 -0.059 0.000 1.034 267 T CB 0.408 69.246 68.868 -0.050 0.000 0.968 267 T HN 0.323 nan 8.240 nan 0.000 0.526 268 G N 1.440 110.255 108.800 0.024 0.000 2.141 268 G HA2 -0.252 3.709 3.960 0.000 0.000 0.242 268 G HA3 -0.252 3.709 3.960 0.000 0.000 0.242 268 G C 0.031 174.958 174.900 0.045 0.000 0.982 268 G CA -0.098 45.035 45.100 0.054 0.000 0.662 268 G HN 0.757 nan 8.290 nan 0.000 0.527 269 R N 0.782 121.304 120.500 0.037 0.000 2.221 269 R HA 0.354 4.694 4.340 0.000 0.000 0.327 269 R C -0.378 175.960 176.300 0.063 0.000 1.033 269 R CA -0.665 55.462 56.100 0.045 0.000 0.887 269 R CB 0.430 30.758 30.300 0.045 0.000 1.057 269 R HN 0.164 nan 8.270 nan 0.000 0.455 270 D N 4.242 124.679 120.400 0.061 0.000 2.533 270 D HA -0.109 4.531 4.640 0.000 0.000 0.236 270 D C 1.141 177.498 176.300 0.094 0.000 1.137 270 D CA 0.552 54.596 54.000 0.073 0.000 0.867 270 D CB 0.844 41.677 40.800 0.055 0.000 1.170 270 D HN 0.553 nan 8.370 nan 0.000 0.474 271 M N 2.798 122.467 119.600 0.116 0.000 2.374 271 M HA -0.142 4.339 4.480 0.000 0.000 0.264 271 M C 1.353 177.723 176.300 0.116 0.000 1.067 271 M CA 0.544 55.922 55.300 0.131 0.000 1.103 271 M CB -0.107 32.561 32.600 0.113 0.000 1.402 271 M HN 0.328 nan 8.290 nan 0.000 0.444 272 N N 0.632 119.388 118.700 0.094 0.000 2.443 272 N HA -0.101 4.639 4.740 0.000 0.000 0.184 272 N C 0.570 176.116 175.510 0.061 0.000 1.037 272 N CA 0.947 54.041 53.050 0.074 0.000 0.896 272 N CB 0.042 38.571 38.487 0.069 0.000 0.959 272 N HN 0.532 nan 8.380 nan 0.000 0.442 273 Q N -0.774 119.064 119.800 0.063 0.000 2.211 273 Q HA 0.291 4.631 4.340 0.000 0.000 0.301 273 Q C 0.191 176.223 176.000 0.053 0.000 0.884 273 Q CA -0.257 55.574 55.803 0.046 0.000 1.115 273 Q CB 0.754 29.515 28.738 0.038 0.000 1.217 273 Q HN 0.255 nan 8.270 nan 0.000 0.451 274 G N 0.425 109.274 108.800 0.082 0.000 2.136 274 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 274 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 274 G C 0.441 175.499 174.900 0.263 0.000 0.989 274 G CA -0.192 44.973 45.100 0.109 0.000 0.682 274 G HN 0.541 nan 8.290 nan 0.000 0.522 275 G N -0.691 108.238 108.800 0.214 0.000 2.636 275 G HA2 0.725 4.685 3.960 0.000 0.000 0.246 275 G HA3 0.725 4.685 3.960 0.000 0.000 0.246 275 G C 0.523 175.558 174.900 0.224 0.000 1.216 275 G CA 0.377 45.594 45.100 0.196 0.000 0.854 275 G HN 1.816 nan 8.290 nan 0.000 0.572 276 G N -0.943 107.875 108.800 0.029 0.000 2.146 276 G HA2 0.408 4.368 3.960 0.000 0.000 0.261 276 G HA3 0.408 4.368 3.960 0.000 0.000 0.261 276 G C -0.721 173.969 174.900 -0.351 0.000 1.745 276 G CA -0.520 44.429 45.100 -0.252 0.000 0.905 276 G HN 0.788 nan 8.290 nan 0.000 0.746 277 S N 0.891 116.399 115.700 -0.321 0.000 2.508 277 S HA 0.503 4.973 4.470 0.000 0.000 0.284 277 S C 0.430 174.858 174.600 -0.287 0.000 1.192 277 S CA -0.626 57.386 58.200 -0.312 0.000 1.070 277 S CB 1.494 64.441 63.200 -0.422 0.000 1.004 277 S HN 0.993 nan 8.310 nan 0.000 0.493 278 L N 4.378 125.467 121.223 -0.224 0.000 2.584 278 L HA 0.076 4.416 4.340 0.000 0.000 0.272 278 L C 0.601 177.391 176.870 -0.134 0.000 1.195 278 L CA 0.513 55.259 54.840 -0.157 0.000 0.920 278 L CB 0.114 42.101 42.059 -0.119 0.000 1.173 278 L HN 0.754 nan 8.230 nan 0.000 0.489 279 L N 6.792 127.954 121.223 -0.101 0.000 2.265 279 L HA 0.478 4.818 4.340 0.000 0.000 0.195 279 L C 0.288 177.116 176.870 -0.070 0.000 1.083 279 L CA 0.927 55.725 54.840 -0.070 0.000 0.798 279 L CB 0.202 42.252 42.059 -0.014 0.000 0.989 279 L HN 0.622 nan 8.230 nan 0.000 0.472 280 I N 0.133 120.667 120.570 -0.060 0.000 2.722 280 I HA 0.301 4.471 4.170 0.000 0.000 0.292 280 I C -1.486 174.625 176.117 -0.009 0.000 1.267 280 I CA -0.613 60.655 61.300 -0.053 0.000 1.036 280 I CB 1.478 39.426 38.000 -0.087 0.000 1.281 280 I HN 0.256 nan 8.210 nan 0.000 0.423 281 K N 5.393 125.792 120.400 -0.003 0.000 2.395 281 K HA 0.822 5.142 4.320 0.000 0.000 0.245 281 K C -0.150 176.494 176.600 0.073 0.000 1.017 281 K CA -0.838 55.474 56.287 0.041 0.000 0.852 281 K CB 1.718 34.190 32.500 -0.047 0.000 1.311 281 K HN 0.557 nan 8.250 nan 0.000 0.452 282 G N 0.255 109.137 108.800 0.138 0.000 2.653 282 G HA2 0.267 4.227 3.960 0.000 0.000 0.265 282 G HA3 0.267 4.227 3.960 0.000 0.000 0.265 282 G C -0.627 174.376 174.900 0.171 0.000 1.237 282 G CA -0.343 44.878 45.100 0.201 0.000 0.946 282 G HN 0.910 nan 8.290 nan 0.000 0.522 283 N N -2.714 116.116 118.700 0.217 0.000 3.479 283 N HA 0.234 4.975 4.740 0.000 0.000 0.336 283 N C 0.610 176.203 175.510 0.139 0.000 1.623 283 N CA -0.866 52.279 53.050 0.158 0.000 0.759 283 N CB 0.860 39.440 38.487 0.156 0.000 2.016 283 N HN 0.316 nan 8.380 nan 0.000 0.637 284 K N -0.662 119.790 120.400 0.086 0.000 2.209 284 K HA 0.008 4.328 4.320 0.000 0.000 0.204 284 K C 1.477 178.067 176.600 -0.017 0.000 1.048 284 K CA 1.234 57.549 56.287 0.047 0.000 0.940 284 K CB -0.097 32.415 32.500 0.020 0.000 0.729 284 K HN 0.309 nan 8.250 nan 0.000 0.451 285 R N -1.003 119.456 120.500 -0.068 0.000 2.156 285 R HA 0.032 4.372 4.340 0.000 0.000 0.207 285 R C -0.255 175.664 176.300 -0.635 0.000 1.040 285 R CA 0.680 56.569 56.100 -0.352 0.000 1.013 285 R CB 0.418 30.506 30.300 -0.353 0.000 0.931 285 R HN 0.107 nan 8.270 nan 0.000 0.465 286 W N 0.281 121.641 121.300 0.100 0.000 2.443 286 W HA 0.380 5.041 4.660 0.000 0.000 0.303 286 W C -1.138 175.503 176.519 0.202 0.000 0.991 286 W CA -0.730 56.700 57.345 0.142 0.000 1.522 286 W CB 1.349 30.870 29.460 0.101 0.000 1.315 286 W HN -0.345 nan 8.180 nan 0.000 0.419 287 V N 4.209 124.384 119.914 0.435 0.000 2.339 287 V HA 0.708 4.828 4.120 0.000 0.000 0.261 287 V C 0.801 177.207 176.094 0.520 0.000 1.058 287 V CA -0.194 62.354 62.300 0.414 0.000 0.897 287 V CB 0.074 32.146 31.823 0.415 0.000 1.052 287 V HN 0.775 nan 8.190 nan 0.000 0.480 288 G N 4.877 113.957 108.800 0.466 0.000 2.767 288 G HA2 0.195 4.156 3.960 0.000 0.000 0.686 288 G HA3 0.195 4.156 3.960 0.000 0.000 0.686 288 G C -1.280 173.938 174.900 0.529 0.000 1.213 288 G CA -0.230 45.205 45.100 0.558 0.000 0.803 288 G HN 1.607 nan 8.290 nan 0.000 0.603 289 L N -0.504 120.952 121.223 0.388 0.000 2.794 289 L HA 1.074 5.414 4.340 0.000 0.000 0.261 289 L C 0.612 177.442 176.870 -0.066 0.000 0.989 289 L CA 0.250 55.141 54.840 0.085 0.000 0.900 289 L CB 1.179 43.228 42.059 -0.017 0.000 1.473 289 L HN 2.615 nan 8.230 nan 0.000 0.414 290 G N -1.007 107.577 108.800 -0.361 0.000 2.441 290 G HA2 0.316 4.277 3.960 0.000 0.000 0.222 290 G HA3 0.316 4.277 3.960 0.000 0.000 0.222 290 G C -0.600 174.062 174.900 -0.396 0.000 1.254 290 G CA 0.265 45.080 45.100 -0.476 0.000 0.959 290 G HN 1.757 nan 8.290 nan 0.000 0.474 291 H N 1.009 119.895 119.070 -0.308 0.000 2.499 291 H HA -0.161 4.395 4.556 0.000 0.000 0.321 291 H C 0.695 175.945 175.328 -0.129 0.000 1.026 291 H CA 0.839 56.844 56.048 -0.071 0.000 1.077 291 H CB -1.140 28.704 29.762 0.137 0.000 1.612 291 H HN 0.785 nan 8.280 nan 0.000 0.374 292 N N 0.941 119.578 118.700 -0.104 0.000 2.489 292 N HA 0.405 5.145 4.740 0.000 0.000 0.284 292 N C -0.385 174.904 175.510 -0.369 0.000 1.158 292 N CA -0.047 52.857 53.050 -0.244 0.000 0.965 292 N CB 2.051 40.296 38.487 -0.402 0.000 1.195 292 N HN 0.323 nan 8.380 nan 0.000 0.506 293 S N -0.780 114.554 115.700 -0.610 0.000 2.751 293 S HA 0.924 5.394 4.470 0.000 0.000 0.310 293 S C -0.922 172.879 174.600 -1.331 0.000 1.128 293 S CA -0.939 56.438 58.200 -1.371 0.000 0.931 293 S CB 1.569 64.358 63.200 -0.686 0.000 1.177 293 S HN 1.066 nan 8.310 nan 0.000 0.530 294 A N 0.457 122.212 122.820 -1.774 0.000 2.540 294 A HA 0.726 5.046 4.320 0.000 0.000 0.297 294 A C -2.086 174.905 177.584 -0.987 0.000 1.056 294 A CA -0.703 50.737 52.037 -0.994 0.000 0.700 294 A CB 0.680 19.290 19.000 -0.651 0.000 1.280 294 A HN 0.782 nan 8.150 nan 0.000 0.398 295 Y N -0.346 119.731 120.300 -0.372 0.000 2.571 295 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 295 Y C 0.279 175.876 175.900 -0.505 0.000 1.076 295 Y CA -0.671 57.109 58.100 -0.534 0.000 1.029 295 Y CB 2.616 40.326 38.460 -1.249 0.000 1.308 295 Y HN 0.499 nan 8.280 nan 0.000 0.461 296 T N 3.045 117.503 114.554 -0.159 0.000 2.821 296 T HA 0.278 4.628 4.350 0.000 0.000 0.307 296 T C -1.378 173.404 174.700 0.138 0.000 1.034 296 T CA -0.507 61.598 62.100 0.008 0.000 0.953 296 T CB -0.007 68.909 68.868 0.080 0.000 0.968 296 T HN 0.310 nan 8.240 nan 0.000 0.462 297 W N 2.015 123.568 121.300 0.422 0.000 2.538 297 W HA 0.299 4.959 4.660 0.000 0.000 0.322 297 W C -0.119 176.608 176.519 0.347 0.000 1.028 297 W CA -1.186 56.410 57.345 0.418 0.000 1.228 297 W CB 0.491 30.268 29.460 0.529 0.000 1.356 297 W HN 0.669 nan 8.180 nan 0.000 0.452 298 D N 1.697 122.369 120.400 0.455 0.000 2.708 298 D HA -0.164 4.476 4.640 0.000 0.000 0.236 298 D C 1.286 177.730 176.300 0.240 0.000 1.146 298 D CA 2.096 56.278 54.000 0.303 0.000 0.662 298 D CB -1.212 39.770 40.800 0.303 0.000 1.059 298 D HN 0.889 nan 8.370 nan 0.000 0.428 299 G N -0.679 108.243 108.800 0.205 0.000 2.155 299 G HA2 -0.372 3.588 3.960 0.000 0.000 0.257 299 G HA3 -0.372 3.588 3.960 0.000 0.000 0.257 299 G C 0.276 175.245 174.900 0.115 0.000 0.983 299 G CA 0.982 46.163 45.100 0.135 0.000 0.676 299 G HN 0.530 nan 8.290 nan 0.000 0.528 300 K N 0.068 120.559 120.400 0.151 0.000 2.385 300 K HA 0.561 4.881 4.320 0.000 0.000 0.248 300 K C -1.277 175.256 176.600 -0.111 0.000 0.955 300 K CA -0.951 55.333 56.287 -0.004 0.000 0.816 300 K CB 1.442 33.920 32.500 -0.036 0.000 1.250 300 K HN 0.061 nan 8.250 nan 0.000 0.434 301 D N 1.256 121.456 120.400 -0.334 0.000 2.185 301 D HA 0.344 4.984 4.640 0.000 0.000 0.247 301 D C -1.009 174.888 176.300 -0.671 0.000 1.027 301 D CA -0.116 53.711 54.000 -0.289 0.000 0.861 301 D CB 1.132 41.950 40.800 0.029 0.000 1.202 301 D HN 0.296 nan 8.370 nan 0.000 0.453 302 Y N 0.135 120.304 120.300 -0.218 0.000 2.492 302 Y HA 0.408 4.958 4.550 0.000 0.000 0.346 302 Y C -0.532 175.175 175.900 -0.323 0.000 0.997 302 Y CA -1.213 56.744 58.100 -0.238 0.000 1.025 302 Y CB 1.924 40.303 38.460 -0.136 0.000 1.263 302 Y HN 0.158 nan 8.280 nan 0.000 0.454 303 L N 3.398 124.508 121.223 -0.188 0.000 2.296 303 L HA 0.752 5.092 4.340 0.000 0.000 0.286 303 L C -1.270 175.445 176.870 -0.259 0.000 1.023 303 L CA -0.578 54.064 54.840 -0.330 0.000 0.812 303 L CB 1.135 42.962 42.059 -0.386 0.000 1.223 303 L HN 0.464 nan 8.230 nan 0.000 0.421 304 V N 6.596 126.348 119.914 -0.270 0.000 2.384 304 V HA 0.610 4.730 4.120 0.000 0.000 0.287 304 V C -0.299 175.659 176.094 -0.227 0.000 1.020 304 V CA -0.481 61.708 62.300 -0.185 0.000 0.850 304 V CB 1.218 33.039 31.823 -0.002 0.000 0.987 304 V HN 0.739 nan 8.190 nan 0.000 0.436 305 L N 2.292 123.377 121.223 -0.230 0.000 2.510 305 L HA 0.753 5.093 4.340 0.000 0.000 0.252 305 L C -0.411 176.356 176.870 -0.170 0.000 1.091 305 L CA -0.793 53.909 54.840 -0.230 0.000 0.888 305 L CB 1.723 43.600 42.059 -0.302 0.000 1.507 305 L HN 0.750 nan 8.230 nan 0.000 0.407 306 H N -0.255 118.704 119.070 -0.185 0.000 2.529 306 H HA 0.968 5.524 4.556 0.000 0.000 0.348 306 H C -1.542 173.618 175.328 -0.279 0.000 1.152 306 H CA -0.741 55.173 56.048 -0.224 0.000 1.202 306 H CB 2.041 31.657 29.762 -0.244 0.000 1.562 306 H HN 1.053 nan 8.280 nan 0.000 0.515 307 A N 2.780 125.557 122.820 -0.071 0.000 2.486 307 A HA 0.443 4.763 4.320 0.000 0.000 0.300 307 A C -2.019 175.679 177.584 0.190 0.000 1.048 307 A CA -0.813 51.197 52.037 -0.045 0.000 0.696 307 A CB 1.232 20.155 19.000 -0.128 0.000 1.278 307 A HN 0.614 nan 8.150 nan 0.000 0.405 308 Y N 0.985 121.618 120.300 0.555 0.000 2.425 308 Y HA 0.369 4.919 4.550 0.000 0.000 0.347 308 Y C 0.752 176.888 175.900 0.394 0.000 0.976 308 Y CA -0.212 58.167 58.100 0.465 0.000 1.190 308 Y CB 0.937 39.644 38.460 0.412 0.000 1.136 308 Y HN 0.751 nan 8.280 nan 0.000 0.517 309 E N 2.601 123.006 120.200 0.343 0.000 2.104 309 E HA 0.295 4.645 4.350 0.000 0.000 0.278 309 E C 0.730 177.130 176.600 -0.333 0.000 1.127 309 E CA -0.039 56.230 56.400 -0.219 0.000 0.897 309 E CB 0.604 30.179 29.700 -0.209 0.000 1.043 309 E HN 0.879 nan 8.360 nan 0.000 0.410 310 A N 4.192 126.719 122.820 -0.488 0.000 2.070 310 A HA -0.126 4.194 4.320 0.000 0.000 0.220 310 A C 1.919 179.119 177.584 -0.641 0.000 1.159 310 A CA 1.517 53.081 52.037 -0.790 0.000 0.656 310 A CB -0.128 18.612 19.000 -0.433 0.000 0.800 310 A HN 0.655 nan 8.150 nan 0.000 0.453 311 A N -1.370 121.182 122.820 -0.448 0.000 2.251 311 A HA 0.238 4.558 4.320 0.000 0.000 0.209 311 A C 0.874 178.319 177.584 -0.233 0.000 1.187 311 A CA 1.032 52.887 52.037 -0.303 0.000 0.823 311 A CB -0.070 18.777 19.000 -0.255 0.000 0.846 311 A HN 0.307 nan 8.150 nan 0.000 0.486 312 D N -0.284 119.969 120.400 -0.245 0.000 2.952 312 D HA 0.085 4.725 4.640 0.000 0.000 0.373 312 D C 0.068 176.306 176.300 -0.103 0.000 1.360 312 D CA -0.394 53.528 54.000 -0.131 0.000 0.788 312 D CB -1.123 39.633 40.800 -0.073 0.000 1.192 312 D HN 0.235 nan 8.370 nan 0.000 0.462 313 N N 1.332 119.935 118.700 -0.161 0.000 2.725 313 N HA -0.292 4.448 4.740 0.000 0.000 0.249 313 N C -0.633 174.943 175.510 0.109 0.000 1.103 313 N CA 0.577 53.602 53.050 -0.041 0.000 0.707 313 N CB -0.701 37.803 38.487 0.028 0.000 1.043 313 N HN 0.428 nan 8.380 nan 0.000 0.553 314 Y N -3.617 116.702 120.300 0.031 0.000 3.825 314 Y HA -0.243 4.307 4.550 0.000 0.000 0.221 314 Y C 0.385 176.402 175.900 0.195 0.000 1.195 314 Y CA 0.582 58.741 58.100 0.098 0.000 1.699 314 Y CB -1.569 36.898 38.460 0.011 0.000 1.531 314 Y HN 0.311 nan 8.280 nan 0.000 0.640 315 L N 3.079 124.450 121.223 0.247 0.000 2.361 315 L HA 0.199 4.539 4.340 0.000 0.000 0.278 315 L C 0.713 177.784 176.870 0.334 0.000 1.113 315 L CA -0.681 54.307 54.840 0.246 0.000 0.849 315 L CB 0.562 42.702 42.059 0.135 0.000 1.155 315 L HN 0.242 nan 8.230 nan 0.000 0.452 316 Q N 4.416 124.451 119.800 0.391 0.000 2.304 316 Q HA 0.048 4.388 4.340 0.000 0.000 0.315 316 Q C -1.133 174.966 176.000 0.165 0.000 1.075 316 Q CA 0.615 56.555 55.803 0.230 0.000 0.988 316 Q CB 0.243 29.064 28.738 0.139 0.000 1.146 316 Q HN 0.446 nan 8.270 nan 0.000 0.383 317 K N 2.651 123.147 120.400 0.159 0.000 2.422 317 K HA 0.356 4.676 4.320 0.000 0.000 0.251 317 K C -0.491 176.137 176.600 0.046 0.000 0.933 317 K CA -1.273 55.093 56.287 0.131 0.000 0.798 317 K CB 1.842 34.490 32.500 0.248 0.000 1.238 317 K HN 0.634 nan 8.250 nan 0.000 0.428 318 L N 2.660 123.889 121.223 0.010 0.000 2.540 318 L HA 0.056 4.396 4.340 0.000 0.000 0.276 318 L C -0.559 176.297 176.870 -0.024 0.000 1.212 318 L CA 1.173 55.991 54.840 -0.038 0.000 0.893 318 L CB 0.063 42.081 42.059 -0.068 0.000 1.138 318 L HN 0.319 nan 8.230 nan 0.000 0.491 319 K N 6.969 127.238 120.400 -0.218 0.000 2.507 319 K HA 0.492 4.812 4.320 0.000 0.000 0.251 319 K C -1.157 175.078 176.600 -0.607 0.000 0.943 319 K CA -0.324 55.722 56.287 -0.400 0.000 0.794 319 K CB 1.932 34.213 32.500 -0.365 0.000 1.188 319 K HN 0.562 nan 8.250 nan 0.000 0.428 320 I N 4.157 124.065 120.570 -1.102 0.000 2.362 320 I HA 0.330 4.500 4.170 0.000 0.000 0.289 320 I C -0.761 175.109 176.117 -0.411 0.000 0.994 320 I CA -1.037 59.844 61.300 -0.699 0.000 1.158 320 I CB 1.063 38.615 38.000 -0.747 0.000 1.315 320 I HN 0.223 nan 8.210 nan 0.000 0.451 321 L N 6.305 127.393 121.223 -0.225 0.000 2.346 321 L HA 0.419 4.759 4.340 0.000 0.000 0.274 321 L C 0.108 176.907 176.870 -0.118 0.000 1.007 321 L CA -0.612 54.139 54.840 -0.149 0.000 0.818 321 L CB 1.119 43.063 42.059 -0.191 0.000 1.284 321 L HN 0.440 nan 8.230 nan 0.000 0.424 322 N N 2.326 120.951 118.700 -0.125 0.000 2.447 322 N HA 0.077 4.817 4.740 0.000 0.000 0.263 322 N C -0.722 174.460 175.510 -0.546 0.000 1.226 322 N CA -0.198 52.643 53.050 -0.348 0.000 0.906 322 N CB 0.986 39.278 38.487 -0.326 0.000 1.060 322 N HN 0.313 nan 8.380 nan 0.000 0.468 323 L N 4.483 125.322 121.223 -0.641 0.000 2.264 323 L HA 0.270 4.610 4.340 0.000 0.000 0.287 323 L C -0.288 176.119 176.870 -0.772 0.000 1.039 323 L CA -0.398 54.063 54.840 -0.633 0.000 0.829 323 L CB -0.069 41.677 42.059 -0.522 0.000 1.211 323 L HN 0.519 nan 8.230 nan 0.000 0.427 324 H N 2.703 121.473 119.070 -0.500 0.000 2.570 324 H HA 0.618 5.174 4.556 0.000 0.000 0.342 324 H C -1.385 173.530 175.328 -0.689 0.000 1.245 324 H CA 0.032 55.847 56.048 -0.389 0.000 1.318 324 H CB 1.070 30.722 29.762 -0.183 0.000 1.694 324 H HN 0.554 nan 8.280 nan 0.000 0.592 325 W N 1.217 122.559 121.300 0.071 0.000 2.968 325 W HA 0.196 4.856 4.660 0.000 0.000 0.337 325 W C -0.943 175.589 176.519 0.023 0.000 1.060 325 W CA -0.863 56.482 57.345 -0.000 0.000 1.240 325 W CB 0.922 30.344 29.460 -0.062 0.000 1.370 325 W HN 0.644 nan 8.180 nan 0.000 0.459 326 D N 0.210 120.747 120.400 0.228 0.000 2.414 326 D HA 0.307 4.947 4.640 0.000 0.000 0.251 326 D C 1.487 177.877 176.300 0.151 0.000 1.252 326 D CA -0.312 53.783 54.000 0.158 0.000 0.999 326 D CB 0.387 41.269 40.800 0.137 0.000 1.093 326 D HN 0.458 nan 8.370 nan 0.000 0.515 327 G N -1.522 107.343 108.800 0.109 0.000 2.776 327 G HA2 -0.121 3.839 3.960 0.000 0.000 0.209 327 G HA3 -0.121 3.839 3.960 0.000 0.000 0.209 327 G C 0.725 175.677 174.900 0.086 0.000 1.145 327 G CA 0.001 45.150 45.100 0.083 0.000 0.791 327 G HN 0.591 nan 8.290 nan 0.000 0.530 328 E N -0.515 119.761 120.200 0.128 0.000 2.498 328 E HA 0.274 4.624 4.350 0.000 0.000 0.203 328 E C 1.396 178.001 176.600 0.008 0.000 1.013 328 E CA 0.098 56.580 56.400 0.137 0.000 0.927 328 E CB 0.535 30.406 29.700 0.285 0.000 1.012 328 E HN 0.287 nan 8.360 nan 0.000 0.482 329 G N 1.592 110.391 108.800 -0.002 0.000 2.182 329 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 329 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 329 G C -0.692 174.078 174.900 -0.216 0.000 1.042 329 G CA -0.116 44.908 45.100 -0.126 0.000 0.775 329 G HN 0.189 nan 8.290 nan 0.000 0.501 330 W N 0.343 121.772 121.300 0.215 0.000 2.702 330 W HA 0.582 5.242 4.660 0.000 0.000 0.331 330 W C -1.812 174.727 176.519 0.033 0.000 1.049 330 W CA -2.573 54.868 57.345 0.160 0.000 1.230 330 W CB 1.837 31.326 29.460 0.049 0.000 1.408 330 W HN -0.009 nan 8.180 nan 0.000 0.492 331 P HA 0.075 nan 4.420 nan 0.000 0.272 331 P C -1.084 176.084 177.300 -0.219 0.000 1.223 331 P CA 0.204 62.982 63.100 -0.537 0.000 0.784 331 P CB 1.169 32.443 31.700 -0.709 0.000 0.923 332 Q N -0.094 119.531 119.800 -0.291 0.000 2.340 332 Q HA 0.527 4.867 4.340 0.000 0.000 0.276 332 Q C -1.162 174.757 176.000 -0.134 0.000 1.048 332 Q CA -0.950 54.771 55.803 -0.137 0.000 0.832 332 Q CB 2.731 31.435 28.738 -0.058 0.000 1.373 332 Q HN 0.378 nan 8.270 nan 0.000 0.409 333 V N -1.629 118.228 119.914 -0.095 0.000 2.962 333 V HA 0.608 4.729 4.120 0.000 0.000 0.313 333 V C -1.097 174.974 176.094 -0.038 0.000 1.099 333 V CA -0.961 61.294 62.300 -0.075 0.000 0.971 333 V CB 2.159 33.896 31.823 -0.143 0.000 1.028 333 V HN 0.713 nan 8.190 nan 0.000 0.430 334 D N 2.216 122.610 120.400 -0.010 0.000 2.347 334 D HA 0.248 4.889 4.640 0.000 0.000 0.235 334 D C 1.216 177.499 176.300 -0.028 0.000 1.149 334 D CA 0.133 54.127 54.000 -0.010 0.000 0.850 334 D CB 1.752 42.561 40.800 0.015 0.000 1.061 334 D HN 0.889 nan 8.370 nan 0.000 0.487 335 E N 2.786 122.969 120.200 -0.028 0.000 2.268 335 E HA -0.200 4.150 4.350 0.000 0.000 0.195 335 E C 1.055 177.646 176.600 -0.015 0.000 0.995 335 E CA 0.744 57.123 56.400 -0.035 0.000 0.836 335 E CB 0.041 29.736 29.700 -0.009 0.000 0.763 335 E HN 0.283 nan 8.360 nan 0.000 0.491 336 K N 0.995 121.402 120.400 0.013 0.000 2.281 336 K HA -0.125 4.195 4.320 0.000 0.000 0.203 336 K C 1.731 178.349 176.600 0.031 0.000 1.046 336 K CA 1.411 57.722 56.287 0.041 0.000 0.938 336 K CB 0.030 32.555 32.500 0.041 0.000 0.737 336 K HN 0.252 nan 8.250 nan 0.000 0.458 337 E N 0.381 120.580 120.200 -0.001 0.000 2.409 337 E HA -0.114 4.236 4.350 0.000 0.000 0.198 337 E C 1.482 178.045 176.600 -0.063 0.000 1.024 337 E CA 0.368 56.767 56.400 -0.001 0.000 0.861 337 E CB -0.024 29.673 29.700 -0.005 0.000 0.788 337 E HN 0.282 nan 8.360 nan 0.000 0.521 338 L N 1.045 122.160 121.223 -0.180 0.000 2.127 338 L HA -0.233 4.108 4.340 0.000 0.000 0.211 338 L C 1.741 178.447 176.870 -0.274 0.000 1.089 338 L CA 1.013 55.556 54.840 -0.495 0.000 0.757 338 L CB -0.269 41.324 42.059 -0.776 0.000 0.899 338 L HN 0.134 nan 8.230 nan 0.000 0.434 339 D N -1.024 119.430 120.400 0.090 0.000 2.197 339 D HA -0.088 4.552 4.640 0.000 0.000 0.212 339 D C 2.372 178.763 176.300 0.153 0.000 0.963 339 D CA 1.572 55.729 54.000 0.262 0.000 0.864 339 D CB -0.029 40.925 40.800 0.257 0.000 1.009 339 D HN 0.305 nan 8.370 nan 0.000 0.479 340 S N -0.268 115.492 115.700 0.101 0.000 2.428 340 S HA -0.157 4.314 4.470 0.000 0.000 0.230 340 S C 0.932 175.574 174.600 0.071 0.000 1.014 340 S CA -0.043 58.203 58.200 0.077 0.000 0.957 340 S CB -0.685 62.556 63.200 0.068 0.000 0.784 340 S HN 0.230 nan 8.310 nan 0.000 0.499 341 Y N 2.131 122.423 120.300 -0.014 0.000 2.480 341 Y HA 0.543 5.093 4.550 0.000 0.000 0.341 341 Y C -0.554 175.345 175.900 -0.003 0.000 1.031 341 Y CA -0.786 57.300 58.100 -0.022 0.000 1.295 341 Y CB 0.137 38.561 38.460 -0.060 0.000 1.162 341 Y HN 0.171 nan 8.280 nan 0.000 0.523 342 I N 6.909 127.166 120.570 -0.523 0.000 2.521 342 I HA 0.170 4.340 4.170 0.000 0.000 0.277 342 I C -0.259 175.574 176.117 -0.473 0.000 1.054 342 I CA -0.612 60.501 61.300 -0.312 0.000 1.117 342 I CB 1.077 39.006 38.000 -0.119 0.000 1.217 342 I HN 0.609 nan 8.210 nan 0.000 0.469 343 S N 5.514 120.981 115.700 -0.390 0.000 2.600 343 S HA 0.417 4.887 4.470 0.000 0.000 0.265 343 S C -0.250 174.338 174.600 -0.019 0.000 1.325 343 S CA -0.618 57.504 58.200 -0.130 0.000 1.002 343 S CB 1.214 64.522 63.200 0.181 0.000 0.921 343 S HN 0.516 nan 8.310 nan 0.000 0.554 344 Q N 1.231 121.061 119.800 0.050 0.000 2.292 344 Q HA 0.279 4.619 4.340 0.000 0.000 0.270 344 Q C -0.772 175.290 176.000 0.104 0.000 1.024 344 Q CA -0.377 55.452 55.803 0.044 0.000 0.768 344 Q CB 2.091 30.828 28.738 -0.002 0.000 1.250 344 Q HN 0.925 nan 8.270 nan 0.000 0.447 345 R N 2.877 123.434 120.500 0.096 0.000 2.242 345 R HA 0.439 4.779 4.340 0.000 0.000 0.334 345 R C -0.521 175.848 176.300 0.114 0.000 1.071 345 R CA -0.274 55.905 56.100 0.132 0.000 0.922 345 R CB 0.231 30.604 30.300 0.121 0.000 1.023 345 R HN 0.387 nan 8.270 nan 0.000 0.458 346 L N 2.623 123.925 121.223 0.132 0.000 2.454 346 L HA 0.395 4.736 4.340 0.000 0.000 0.256 346 L C 0.498 177.432 176.870 0.106 0.000 1.136 346 L CA -1.042 53.854 54.840 0.092 0.000 0.804 346 L CB 0.807 42.908 42.059 0.071 0.000 1.181 346 L HN 0.620 nan 8.230 nan 0.000 0.469 347 K N 0.000 120.442 120.400 0.070 0.000 2.780 347 K HA 0.000 4.320 4.320 0.000 0.000 0.191 347 K CA 0.000 56.322 56.287 0.059 0.000 0.838 347 K CB 0.000 32.521 32.500 0.035 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543