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 1zn6_1_A DATA FIRST_RESID 2 DATA SEQUENCE CSHYQALKDQ ERXRKYFAAH PSAEVPADXW PRYXGAFIRR PLXXXXXXXX DATA SEQUENCE VPEREAATGR WGXIPPGTRP EKLAEASKKN TSNARSETAH QLWTFRNAWA DATA SEQUENCE KAQHCIIPAD AIYEPDWRSG KAVPTRFTRA DGAPLGIAGL WDRYRNAAGE DATA SEQUENCE WIDSYTXLTI NADDDPLFRD YHQAGKEKRX VVILPDGAYG DWLTAPATDT DATA SEQUENCE RDFLLPYPAD RLVAAAVKL 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.203 174.990 0.355 0.000 1.270 2 C CA 0.000 59.167 59.018 0.248 0.000 1.963 2 C CB 0.000 27.840 27.740 0.167 0.000 2.134 3 S N 3.177 119.094 115.700 0.362 0.000 2.754 3 S HA 0.394 4.864 4.470 0.000 0.000 0.247 3 S C -0.296 174.539 174.600 0.392 0.000 1.031 3 S CA -0.004 58.369 58.200 0.289 0.000 1.014 3 S CB -0.297 63.014 63.200 0.185 0.000 0.918 3 S HN 1.054 nan 8.310 nan 0.000 0.519 4 H N -0.086 119.157 119.070 0.290 0.000 3.137 4 H HA 0.449 5.005 4.556 0.000 0.000 0.336 4 H C -1.988 173.454 175.328 0.189 0.000 1.055 4 H CA -0.907 55.021 56.048 -0.200 0.000 1.349 4 H CB 1.370 30.654 29.762 -0.797 0.000 1.939 4 H HN 0.421 nan 8.280 nan 0.000 0.487 5 Y N 2.073 122.367 120.300 -0.010 0.000 2.625 5 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 5 Y C -1.612 174.262 175.900 -0.043 0.000 1.123 5 Y CA -1.175 56.882 58.100 -0.071 0.000 1.046 5 Y CB 1.582 39.938 38.460 -0.173 0.000 1.299 5 Y HN 0.562 nan 8.280 nan 0.000 0.464 6 Q N 2.436 122.281 119.800 0.076 0.000 2.368 6 Q HA 0.704 5.044 4.340 0.000 0.000 0.256 6 Q C -0.734 175.298 176.000 0.054 0.000 0.980 6 Q CA -0.753 55.060 55.803 0.017 0.000 0.887 6 Q CB 1.257 30.024 28.738 0.049 0.000 1.221 6 Q HN 0.982 nan 8.270 nan 0.000 0.458 7 A N 3.884 126.667 122.820 -0.061 0.000 2.462 7 A HA 0.214 4.534 4.320 0.000 0.000 0.243 7 A C -0.531 177.066 177.584 0.022 0.000 1.076 7 A CA -0.487 51.573 52.037 0.039 0.000 0.773 7 A CB 0.270 19.245 19.000 -0.042 0.000 1.010 7 A HN 0.778 nan 8.150 nan 0.000 0.493 8 L N 1.962 123.192 121.223 0.010 0.000 2.315 8 L HA 0.333 4.673 4.340 0.000 0.000 0.283 8 L C 0.740 177.609 176.870 -0.001 0.000 1.089 8 L CA 0.812 55.653 54.840 0.001 0.000 0.833 8 L CB 0.335 42.385 42.059 -0.015 0.000 1.170 8 L HN 0.814 nan 8.230 nan 0.000 0.442 9 K N 2.208 122.618 120.400 0.018 0.000 2.399 9 K HA 0.132 4.452 4.320 0.000 0.000 0.196 9 K C 0.028 176.649 176.600 0.035 0.000 1.103 9 K CA -0.221 56.078 56.287 0.020 0.000 0.986 9 K CB 0.362 32.873 32.500 0.019 0.000 0.952 9 K HN 0.663 nan 8.250 nan 0.000 0.541 10 D N 2.456 122.884 120.400 0.048 0.000 2.412 10 D HA -0.095 4.545 4.640 0.000 0.000 0.257 10 D C 0.673 177.019 176.300 0.075 0.000 1.217 10 D CA 0.466 54.502 54.000 0.059 0.000 0.897 10 D CB 1.163 42.004 40.800 0.069 0.000 1.132 10 D HN 0.163 nan 8.370 nan 0.000 0.493 11 Q N 3.114 122.952 119.800 0.063 0.000 2.061 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 11 Q C 1.183 177.236 176.000 0.088 0.000 0.984 11 Q CA 1.303 57.149 55.803 0.072 0.000 0.846 11 Q CB 0.275 29.040 28.738 0.045 0.000 0.902 11 Q HN 0.506 nan 8.270 nan 0.000 0.421 12 E N 0.577 120.821 120.200 0.074 0.000 2.106 12 E HA -0.116 4.234 4.350 0.000 0.000 0.192 12 E C 0.989 177.654 176.600 0.108 0.000 0.984 12 E CA 0.561 57.005 56.400 0.072 0.000 0.806 12 E CB -0.233 29.498 29.700 0.051 0.000 0.750 12 E HN 0.283 nan 8.360 nan 0.000 0.458 16 K N 0.414 120.823 120.400 0.016 0.000 2.026 16 K HA -0.089 4.231 4.320 0.000 0.000 0.208 16 K C 1.370 177.800 176.600 -0.282 0.000 1.048 16 K CA 1.908 58.093 56.287 -0.170 0.000 0.929 16 K CB -0.086 32.233 32.500 -0.301 0.000 0.713 16 K HN 0.138 nan 8.250 nan 0.000 0.439 17 Y N -1.373 118.899 120.300 -0.047 0.000 2.397 17 Y HA 0.026 4.576 4.550 0.000 0.000 0.292 17 Y C 1.359 177.013 175.900 -0.410 0.000 1.115 17 Y CA 0.671 58.614 58.100 -0.261 0.000 1.208 17 Y CB 0.315 38.522 38.460 -0.423 0.000 1.046 17 Y HN -0.038 nan 8.280 nan 0.000 0.552 18 F N -1.611 118.464 119.950 0.209 0.000 2.706 18 F HA 0.512 5.039 4.527 0.000 0.000 0.313 18 F C 1.288 177.118 175.800 0.050 0.000 1.096 18 F CA -0.010 58.054 58.000 0.108 0.000 1.219 18 F CB 0.167 39.154 39.000 -0.022 0.000 1.051 18 F HN -0.148 nan 8.300 nan 0.000 0.568 19 A N 0.834 123.759 122.820 0.175 0.000 2.791 19 A HA 0.103 4.423 4.320 0.000 0.000 0.292 19 A C 0.397 178.023 177.584 0.069 0.000 1.487 19 A CA 0.733 52.828 52.037 0.097 0.000 0.760 19 A CB -1.912 17.131 19.000 0.073 0.000 1.031 19 A HN 0.874 nan 8.150 nan 0.000 0.503 20 A N -0.831 122.037 122.820 0.079 0.000 2.594 20 A HA 0.899 5.219 4.320 0.000 0.000 0.291 20 A C -0.660 176.926 177.584 0.003 0.000 1.105 20 A CA 0.030 52.040 52.037 -0.044 0.000 0.694 20 A CB 0.836 19.771 19.000 -0.108 0.000 1.291 20 A HN 1.995 nan 8.150 nan 0.000 0.410 21 H N -1.454 117.600 119.070 -0.027 0.000 2.747 21 H HA 0.805 5.361 4.556 0.000 0.000 0.371 21 H C -3.297 171.994 175.328 -0.060 0.000 1.161 21 H CA -2.544 53.489 56.048 -0.025 0.000 1.167 21 H CB 0.677 30.428 29.762 -0.018 0.000 1.732 21 H HN 0.340 nan 8.280 nan 0.000 0.544 22 P HA 0.057 nan 4.420 nan 0.000 0.269 22 P C 0.236 177.621 177.300 0.142 0.000 1.215 22 P CA 0.159 63.295 63.100 0.060 0.000 0.780 22 P CB 1.173 32.900 31.700 0.046 0.000 0.898 23 S N 1.514 117.228 115.700 0.022 0.000 2.440 23 S HA 0.422 4.893 4.470 0.000 0.000 0.194 23 S C 0.775 175.393 174.600 0.029 0.000 0.952 23 S CA 0.139 58.359 58.200 0.033 0.000 0.898 23 S CB -0.717 62.454 63.200 -0.049 0.000 0.875 23 S HN 0.527 nan 8.310 nan 0.000 0.581 24 A N 1.558 124.386 122.820 0.013 0.000 2.256 24 A HA 0.653 4.973 4.320 0.000 0.000 0.318 24 A C -0.212 177.392 177.584 0.034 0.000 1.103 24 A CA -0.649 51.405 52.037 0.029 0.000 0.860 24 A CB 0.425 19.449 19.000 0.040 0.000 1.182 24 A HN 0.415 nan 8.150 nan 0.000 0.501 25 E N 0.126 120.351 120.200 0.042 0.000 2.354 25 E HA 0.384 4.735 4.350 0.000 0.000 0.269 25 E C -0.310 176.326 176.600 0.061 0.000 1.036 25 E CA 0.067 56.494 56.400 0.044 0.000 0.876 25 E CB 1.287 31.013 29.700 0.044 0.000 1.009 25 E HN 0.640 nan 8.360 nan 0.000 0.416 26 V N 0.095 120.042 119.914 0.055 0.000 2.914 26 V HA 0.576 4.696 4.120 0.000 0.000 0.314 26 V C -2.621 173.501 176.094 0.046 0.000 1.084 26 V CA -2.818 59.526 62.300 0.073 0.000 0.963 26 V CB 1.563 33.429 31.823 0.072 0.000 1.025 26 V HN 0.372 nan 8.190 nan 0.000 0.432 27 P HA 0.279 nan 4.420 nan 0.000 0.264 27 P C 0.779 178.050 177.300 -0.048 0.000 1.193 27 P CA 0.516 63.614 63.100 -0.004 0.000 0.763 27 P CB 1.162 32.827 31.700 -0.058 0.000 0.810 28 A N 2.945 125.751 122.820 -0.024 0.000 1.933 28 A HA -0.143 4.177 4.320 0.000 0.000 0.218 28 A C 1.082 178.626 177.584 -0.066 0.000 1.175 28 A CA 1.534 53.554 52.037 -0.028 0.000 0.628 28 A CB -0.702 18.303 19.000 0.008 0.000 0.814 28 A HN 0.545 nan 8.150 nan 0.000 0.444 32 P HA 0.128 nan 4.420 nan 0.000 0.267 32 P C 0.123 177.539 177.300 0.194 0.000 1.200 32 P CA 0.916 63.949 63.100 -0.112 0.000 0.772 32 P CB 0.448 31.941 31.700 -0.346 0.000 0.855 33 R N -2.018 118.544 120.500 0.104 0.000 3.840 33 R HA -0.211 4.129 4.340 0.000 0.000 0.464 33 R C 0.044 176.421 176.300 0.127 0.000 0.986 33 R CA 0.856 57.003 56.100 0.079 0.000 1.305 33 R CB -2.308 27.979 30.300 -0.022 0.000 1.950 33 R HN 0.454 nan 8.270 nan 0.000 0.526 37 A N -0.704 122.191 122.820 0.124 0.000 2.365 37 A HA 0.963 5.283 4.320 0.000 0.000 0.318 37 A C -0.915 176.521 177.584 -0.247 0.000 1.091 37 A CA -0.593 51.402 52.037 -0.071 0.000 0.763 37 A CB 0.926 19.858 19.000 -0.113 0.000 1.248 37 A HN 1.962 nan 8.150 nan 0.000 0.442 38 F N -0.161 119.499 119.950 -0.483 0.000 2.613 38 F HA 0.827 5.354 4.527 -0.000 0.000 0.310 38 F C -1.185 174.388 175.800 -0.378 0.000 1.085 38 F CA -1.486 56.190 58.000 -0.539 0.000 0.945 38 F CB 1.003 39.583 39.000 -0.700 0.000 1.298 38 F HN 0.373 nan 8.300 nan 0.000 0.455 39 I N 2.984 123.384 120.570 -0.284 0.000 2.412 39 I HA 0.590 4.760 4.170 0.000 0.000 0.296 39 I C -0.153 175.877 176.117 -0.145 0.000 0.987 39 I CA -0.717 60.402 61.300 -0.302 0.000 1.180 39 I CB 1.938 39.772 38.000 -0.277 0.000 1.340 39 I HN 0.673 nan 8.210 nan 0.000 0.455 40 R N 3.796 124.167 120.500 -0.215 0.000 2.939 40 R HA 0.550 4.890 4.340 0.000 0.000 0.254 40 R C -0.599 175.641 176.300 -0.101 0.000 1.123 40 R CA -1.125 54.896 56.100 -0.131 0.000 1.020 40 R CB 1.584 31.714 30.300 -0.284 0.000 1.206 40 R HN 0.612 nan 8.270 nan 0.000 0.491 41 R N 1.346 121.812 120.500 -0.057 0.000 2.756 41 R HA 0.133 4.473 4.340 0.000 0.000 0.264 41 R C -2.119 174.139 176.300 -0.069 0.000 1.026 41 R CA -1.038 55.034 56.100 -0.046 0.000 1.121 41 R CB -0.426 29.851 30.300 -0.039 0.000 0.999 41 R HN 0.309 nan 8.270 nan 0.000 0.449 42 P HA 0.031 nan 4.420 nan 0.000 0.272 42 P C 0.043 177.309 177.300 -0.056 0.000 1.230 42 P CA -0.393 62.671 63.100 -0.060 0.000 0.788 42 P CB 0.526 32.205 31.700 -0.035 0.000 0.949 53 P HA 0.354 nan 4.420 nan 0.000 0.254 53 P C -0.224 177.084 177.300 0.014 0.000 1.467 53 P CA 0.837 63.938 63.100 0.002 0.000 1.281 53 P CB 0.067 31.768 31.700 0.002 0.000 1.754 54 E N 1.848 122.056 120.200 0.014 0.000 2.656 54 E HA 0.118 4.468 4.350 0.000 0.000 0.395 54 E C -0.604 175.985 176.600 -0.018 0.000 1.028 54 E CA -0.446 55.980 56.400 0.044 0.000 0.728 54 E CB 0.121 29.886 29.700 0.108 0.000 1.577 54 E HN 0.065 nan 8.360 nan 0.000 0.384 55 R N 1.558 122.011 120.500 -0.079 0.000 2.705 55 R HA 0.053 4.393 4.340 0.000 0.000 0.264 55 R C -0.007 176.023 176.300 -0.451 0.000 0.988 55 R CA 0.971 56.958 56.100 -0.189 0.000 1.103 55 R CB 0.483 30.699 30.300 -0.139 0.000 0.950 55 R HN 0.549 nan 8.270 nan 0.000 0.427 56 E N 1.008 120.919 120.200 -0.481 0.000 2.263 56 E HA 0.364 4.714 4.350 0.000 0.000 0.268 56 E C -1.493 174.832 176.600 -0.459 0.000 0.884 56 E CA -0.721 55.273 56.400 -0.676 0.000 0.766 56 E CB 1.597 31.018 29.700 -0.465 0.000 1.196 56 E HN 0.680 nan 8.360 nan 0.000 0.416 57 A N 2.950 125.517 122.820 -0.421 0.000 2.477 57 A HA 0.569 4.889 4.320 0.000 0.000 0.246 57 A C 0.127 177.425 177.584 -0.477 0.000 1.078 57 A CA 0.363 52.139 52.037 -0.435 0.000 0.770 57 A CB 0.546 19.338 19.000 -0.345 0.000 1.011 57 A HN 0.663 nan 8.150 nan 0.000 0.494 58 A N 2.085 124.447 122.820 -0.764 0.000 2.264 58 A HA 0.698 5.018 4.320 0.000 0.000 0.304 58 A C 0.470 177.711 177.584 -0.571 0.000 1.100 58 A CA -0.279 51.312 52.037 -0.744 0.000 0.839 58 A CB 0.344 18.695 19.000 -1.081 0.000 1.121 58 A HN 0.823 nan 8.150 nan 0.000 0.496 59 T N 0.212 114.662 114.554 -0.173 0.000 2.867 59 T HA 0.691 5.042 4.350 0.000 0.000 0.282 59 T C 0.219 175.167 174.700 0.412 0.000 1.000 59 T CA 0.276 62.443 62.100 0.112 0.000 1.042 59 T CB 1.562 70.494 68.868 0.106 0.000 0.973 59 T HN 1.297 nan 8.240 nan 0.000 0.465 60 G N 1.173 110.343 108.800 0.617 0.000 2.623 60 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 60 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 60 G C -1.457 173.827 174.900 0.641 0.000 1.437 60 G CA -1.041 44.465 45.100 0.678 0.000 0.798 60 G HN 0.698 nan 8.290 nan 0.000 0.488 61 R N -0.096 120.693 120.500 0.483 0.000 2.347 61 R HA 0.188 4.528 4.340 0.000 0.000 0.304 61 R C -0.773 175.604 176.300 0.129 0.000 1.072 61 R CA -0.684 55.622 56.100 0.344 0.000 0.980 61 R CB 0.436 30.928 30.300 0.319 0.000 0.986 61 R HN 0.486 nan 8.270 nan 0.000 0.448 62 W N 6.746 127.934 121.300 -0.187 0.000 2.507 62 W HA 0.409 5.069 4.660 0.000 0.000 0.334 62 W C -0.154 176.223 176.519 -0.236 0.000 1.165 62 W CA 0.621 57.603 57.345 -0.606 0.000 1.460 62 W CB -0.032 29.290 29.460 -0.230 0.000 1.404 62 W HN 0.886 nan 8.180 nan 0.000 0.435 66 P HA 0.090 nan 4.420 nan 0.000 0.262 66 P C -1.667 175.666 177.300 0.055 0.000 1.182 66 P CA -0.568 62.508 63.100 -0.041 0.000 0.761 66 P CB 0.201 31.858 31.700 -0.072 0.000 0.795 67 P HA -0.150 nan 4.420 nan 0.000 0.219 67 P C 1.131 178.547 177.300 0.194 0.000 1.146 67 P CA 1.641 64.887 63.100 0.244 0.000 0.808 67 P CB -0.137 31.699 31.700 0.228 0.000 0.779 68 G N -0.714 108.132 108.800 0.078 0.000 3.042 68 G HA2 0.007 3.967 3.960 0.000 0.000 0.212 68 G HA3 0.007 3.967 3.960 0.000 0.000 0.212 68 G C 0.300 175.183 174.900 -0.030 0.000 1.166 68 G CA 0.014 45.127 45.100 0.021 0.000 0.767 68 G HN 0.180 nan 8.290 nan 0.000 0.546 69 T N 2.019 116.561 114.554 -0.020 0.000 2.908 69 T HA 0.183 4.533 4.350 0.000 0.000 0.301 69 T C 0.635 175.307 174.700 -0.046 0.000 1.019 69 T CA 0.231 62.302 62.100 -0.047 0.000 1.152 69 T CB 0.858 69.700 68.868 -0.042 0.000 0.966 69 T HN 0.252 nan 8.240 nan 0.000 0.540 70 R N 4.356 124.820 120.500 -0.061 0.000 2.532 70 R HA 0.231 4.572 4.340 0.000 0.000 0.272 70 R C -1.283 174.986 176.300 -0.051 0.000 1.032 70 R CA -2.194 53.869 56.100 -0.061 0.000 1.089 70 R CB 0.329 30.591 30.300 -0.062 0.000 1.098 70 R HN 0.384 nan 8.270 nan 0.000 0.526 71 P HA -0.238 nan 4.420 nan 0.000 0.217 71 P C 0.394 177.672 177.300 -0.036 0.000 1.148 71 P CA 1.621 64.697 63.100 -0.040 0.000 0.828 71 P CB 0.216 31.888 31.700 -0.046 0.000 0.783 72 E N 0.122 120.298 120.200 -0.040 0.000 2.511 72 E HA -0.056 4.294 4.350 0.000 0.000 0.196 72 E C 1.463 178.038 176.600 -0.042 0.000 1.066 72 E CA 0.786 57.163 56.400 -0.038 0.000 0.871 72 E CB -0.374 29.303 29.700 -0.038 0.000 0.863 72 E HN 0.255 nan 8.360 nan 0.000 0.520 73 K N -0.109 120.263 120.400 -0.047 0.000 2.438 73 K HA 0.288 4.608 4.320 0.000 0.000 0.206 73 K C 1.302 177.868 176.600 -0.056 0.000 1.081 73 K CA -0.172 56.082 56.287 -0.054 0.000 1.053 73 K CB 0.365 32.825 32.500 -0.066 0.000 0.908 73 K HN 0.056 nan 8.250 nan 0.000 0.556 74 L N 0.913 122.109 121.223 -0.045 0.000 2.012 74 L HA -0.207 4.133 4.340 0.000 0.000 0.210 74 L C 2.537 179.374 176.870 -0.055 0.000 1.073 74 L CA 1.656 56.469 54.840 -0.045 0.000 0.748 74 L CB -0.543 41.513 42.059 -0.006 0.000 0.891 74 L HN 0.216 nan 8.230 nan 0.000 0.431 75 A N -0.247 122.548 122.820 -0.042 0.000 1.908 75 A HA -0.297 4.024 4.320 0.000 0.000 0.218 75 A C 2.266 179.820 177.584 -0.051 0.000 1.181 75 A CA 2.137 54.149 52.037 -0.042 0.000 0.627 75 A CB -0.591 18.389 19.000 -0.034 0.000 0.818 75 A HN 0.512 nan 8.150 nan 0.000 0.445 76 E N -0.331 119.837 120.200 -0.052 0.000 2.047 76 E HA -0.090 4.260 4.350 0.000 0.000 0.191 76 E C 2.133 178.692 176.600 -0.067 0.000 0.987 76 E CA 0.997 57.365 56.400 -0.054 0.000 0.799 76 E CB -0.268 29.402 29.700 -0.050 0.000 0.752 76 E HN 0.529 nan 8.360 nan 0.000 0.449 77 A N 0.383 123.152 122.820 -0.084 0.000 1.933 77 A HA -0.134 4.186 4.320 0.000 0.000 0.218 77 A C 2.324 179.833 177.584 -0.125 0.000 1.175 77 A CA 1.652 53.623 52.037 -0.110 0.000 0.628 77 A CB -0.452 18.467 19.000 -0.135 0.000 0.814 77 A HN 0.265 nan 8.150 nan 0.000 0.444 78 S N -0.301 115.328 115.700 -0.117 0.000 2.419 78 S HA -0.109 4.361 4.470 0.000 0.000 0.233 78 S C 1.769 176.315 174.600 -0.090 0.000 1.016 78 S CA 1.468 59.599 58.200 -0.115 0.000 0.974 78 S CB -0.153 62.994 63.200 -0.088 0.000 0.786 78 S HN 0.644 nan 8.310 nan 0.000 0.492 79 K N 0.922 121.278 120.400 -0.074 0.000 2.365 79 K HA 0.087 4.407 4.320 0.000 0.000 0.197 79 K C 0.302 176.868 176.600 -0.057 0.000 1.042 79 K CA 0.431 56.682 56.287 -0.060 0.000 0.987 79 K CB 0.144 32.615 32.500 -0.048 0.000 0.779 79 K HN 0.300 nan 8.250 nan 0.000 0.484 80 K N 1.797 122.158 120.400 -0.065 0.000 2.319 80 K HA 0.076 4.396 4.320 0.000 0.000 0.265 80 K C -0.151 176.416 176.600 -0.056 0.000 1.000 80 K CA -0.181 56.072 56.287 -0.055 0.000 0.943 80 K CB 0.342 32.805 32.500 -0.063 0.000 0.950 80 K HN -0.043 nan 8.250 nan 0.000 0.485 81 N N 2.309 120.988 118.700 -0.035 0.000 2.521 81 N HA 0.021 4.761 4.740 0.000 0.000 0.236 81 N C -0.142 175.367 175.510 -0.000 0.000 1.067 81 N CA 0.103 53.129 53.050 -0.040 0.000 0.939 81 N CB 0.872 39.343 38.487 -0.026 0.000 1.201 81 N HN 0.607 nan 8.380 nan 0.000 0.511 82 T N -3.411 111.133 114.554 -0.017 0.000 3.288 82 T HA 0.060 4.411 4.350 0.000 0.000 0.293 82 T C 1.191 175.927 174.700 0.060 0.000 1.008 82 T CA -0.495 61.676 62.100 0.119 0.000 0.929 82 T CB -0.292 68.622 68.868 0.077 0.000 1.152 82 T HN 0.205 nan 8.240 nan 0.000 0.517 83 S N 0.953 116.556 115.700 -0.162 0.000 2.489 83 S HA 0.177 4.647 4.470 0.000 0.000 0.228 83 S C 0.483 175.073 174.600 -0.017 0.000 0.995 83 S CA -0.164 57.795 58.200 -0.402 0.000 0.934 83 S CB -0.300 62.199 63.200 -1.169 0.000 0.771 83 S HN 0.432 nan 8.310 nan 0.000 0.522 84 N N 0.768 119.468 118.700 -0.001 0.000 2.240 84 N HA 0.747 5.487 4.740 0.000 0.000 0.302 84 N C -1.503 173.949 175.510 -0.096 0.000 1.106 84 N CA -0.282 52.775 53.050 0.012 0.000 0.778 84 N CB 2.024 40.513 38.487 0.002 0.000 1.431 84 N HN 0.290 nan 8.380 nan 0.000 0.479 85 A N 1.586 124.253 122.820 -0.255 0.000 2.353 85 A HA 0.527 4.847 4.320 0.000 0.000 0.299 85 A C -0.431 176.963 177.584 -0.316 0.000 1.089 85 A CA -0.716 50.957 52.037 -0.606 0.000 0.736 85 A CB 0.749 18.931 19.000 -1.362 0.000 1.195 85 A HN 0.581 nan 8.150 nan 0.000 0.447 86 R N 2.294 122.669 120.500 -0.207 0.000 2.404 86 R HA 0.152 4.492 4.340 0.000 0.000 0.315 86 R C 0.772 177.009 176.300 -0.105 0.000 1.032 86 R CA 0.056 56.089 56.100 -0.111 0.000 0.992 86 R CB 0.556 30.816 30.300 -0.066 0.000 0.959 86 R HN 0.784 nan 8.270 nan 0.000 0.428 87 S N 2.855 118.530 115.700 -0.041 0.000 2.400 87 S HA -0.164 4.306 4.470 0.000 0.000 0.232 87 S C 1.268 175.828 174.600 -0.067 0.000 1.025 87 S CA 1.359 59.578 58.200 0.033 0.000 0.993 87 S CB -0.011 63.270 63.200 0.134 0.000 0.808 87 S HN 0.588 nan 8.310 nan 0.000 0.478 88 E N 0.689 120.861 120.200 -0.047 0.000 2.160 88 E HA -0.104 4.246 4.350 0.000 0.000 0.195 88 E C 2.005 178.597 176.600 -0.014 0.000 0.991 88 E CA 1.605 57.979 56.400 -0.044 0.000 0.810 88 E CB -0.172 29.513 29.700 -0.024 0.000 0.742 88 E HN 0.723 nan 8.360 nan 0.000 0.466 89 T N -3.830 110.690 114.554 -0.056 0.000 3.091 89 T HA 0.497 4.847 4.350 0.000 0.000 0.277 89 T C 1.581 176.163 174.700 -0.196 0.000 0.996 89 T CA 0.117 62.151 62.100 -0.109 0.000 0.897 89 T CB 0.591 69.398 68.868 -0.102 0.000 1.109 89 T HN 0.101 nan 8.240 nan 0.000 0.534 90 A N 2.767 125.470 122.820 -0.194 0.000 2.019 90 A HA -0.134 4.186 4.320 0.000 0.000 0.219 90 A C 2.225 179.674 177.584 -0.226 0.000 1.164 90 A CA 1.576 53.537 52.037 -0.126 0.000 0.644 90 A CB -0.968 17.988 19.000 -0.073 0.000 0.805 90 A HN 0.866 nan 8.150 nan 0.000 0.449 91 H N -1.836 116.756 119.070 -0.796 0.000 2.495 91 H HA 0.055 4.611 4.556 0.000 0.000 0.287 91 H C 1.357 176.503 175.328 -0.303 0.000 1.033 91 H CA 1.310 56.910 56.048 -0.747 0.000 1.307 91 H CB -0.173 28.984 29.762 -1.009 0.000 1.401 91 H HN 0.457 nan 8.280 nan 0.000 0.555 92 Q N 0.744 119.999 119.800 -0.909 0.000 2.387 92 Q HA 0.257 4.597 4.340 0.000 0.000 0.212 92 Q C 1.025 176.730 176.000 -0.492 0.000 0.925 92 Q CA -0.105 55.280 55.803 -0.696 0.000 0.901 92 Q CB 0.640 28.894 28.738 -0.807 0.000 1.020 92 Q HN 0.368 nan 8.270 nan 0.000 0.545 93 L N 0.855 121.880 121.223 -0.330 0.000 2.490 93 L HA -0.046 4.294 4.340 0.000 0.000 0.274 93 L C 1.151 177.918 176.870 -0.172 0.000 1.201 93 L CA -0.139 54.546 54.840 -0.257 0.000 0.869 93 L CB 0.253 42.285 42.059 -0.044 0.000 1.123 93 L HN 0.303 nan 8.230 nan 0.000 0.484 94 W N 1.340 122.561 121.300 -0.131 0.000 2.331 94 W HA -0.213 4.447 4.660 0.000 0.000 0.291 94 W C 2.320 178.712 176.519 -0.211 0.000 1.214 94 W CA 0.818 58.082 57.345 -0.137 0.000 1.228 94 W CB -0.382 29.006 29.460 -0.120 0.000 1.135 94 W HN 0.617 nan 8.180 nan 0.000 0.537 95 T N -0.150 114.291 114.554 -0.187 0.000 2.821 95 T HA -0.140 4.210 4.350 0.000 0.000 0.267 95 T C 0.954 175.333 174.700 -0.536 0.000 1.046 95 T CA 1.205 62.979 62.100 -0.542 0.000 1.139 95 T CB -0.363 67.837 68.868 -1.114 0.000 0.871 95 T HN 0.033 nan 8.240 nan 0.000 0.454 96 F N 0.596 120.598 119.950 0.086 0.000 2.727 96 F HA 0.336 4.863 4.527 0.000 0.000 0.302 96 F C 2.069 177.948 175.800 0.131 0.000 1.107 96 F CA -0.866 57.197 58.000 0.106 0.000 1.277 96 F CB -0.428 38.638 39.000 0.111 0.000 1.079 96 F HN -0.011 nan 8.300 nan 0.000 0.594 97 R N 1.122 121.750 120.500 0.213 0.000 2.113 97 R HA -0.285 4.055 4.340 0.000 0.000 0.244 97 R C 1.744 178.167 176.300 0.206 0.000 1.142 97 R CA 2.370 58.571 56.100 0.168 0.000 0.953 97 R CB -1.167 29.175 30.300 0.069 0.000 0.860 97 R HN 0.277 nan 8.270 nan 0.000 0.438 98 N N 0.804 119.601 118.700 0.161 0.000 2.084 98 N HA -0.149 4.591 4.740 0.000 0.000 0.190 98 N C 1.888 177.435 175.510 0.061 0.000 1.030 98 N CA 2.071 55.183 53.050 0.103 0.000 0.849 98 N CB -0.260 38.268 38.487 0.069 0.000 1.012 98 N HN 0.427 nan 8.380 nan 0.000 0.423 99 A N 0.094 122.955 122.820 0.069 0.000 1.902 99 A HA -0.166 4.154 4.320 0.000 0.000 0.217 99 A C 2.148 179.772 177.584 0.067 0.000 1.181 99 A CA 1.349 53.369 52.037 -0.029 0.000 0.623 99 A CB -1.319 17.698 19.000 0.029 0.000 0.818 99 A HN 0.706 nan 8.150 nan 0.000 0.443 100 W N 0.704 122.035 121.300 0.051 0.000 2.379 100 W HA -0.108 4.553 4.660 0.001 0.000 0.307 100 W C 2.364 178.912 176.519 0.047 0.000 1.200 100 W CA 1.948 59.347 57.345 0.090 0.000 1.297 100 W CB -0.552 28.996 29.460 0.147 0.000 1.140 100 W HN 0.414 nan 8.180 nan 0.000 0.507 101 A N 0.943 123.981 122.820 0.364 0.000 1.940 101 A HA -0.224 4.096 4.320 0.000 0.000 0.219 101 A C 1.930 179.536 177.584 0.036 0.000 1.176 101 A CA 1.959 54.130 52.037 0.224 0.000 0.631 101 A CB -0.731 18.375 19.000 0.177 0.000 0.814 101 A HN 0.363 nan 8.150 nan 0.000 0.446 102 K N -1.032 119.344 120.400 -0.040 0.000 2.417 102 K HA 0.415 4.735 4.320 0.000 0.000 0.196 102 K C 0.529 176.978 176.600 -0.252 0.000 1.023 102 K CA 0.434 56.643 56.287 -0.130 0.000 1.122 102 K CB -0.028 32.386 32.500 -0.144 0.000 0.850 102 K HN 0.622 nan 8.250 nan 0.000 0.521 103 A N 2.053 124.681 122.820 -0.320 0.000 2.687 103 A HA -0.240 4.080 4.320 0.000 0.000 0.299 103 A C -0.194 176.974 177.584 -0.693 0.000 1.497 103 A CA 0.685 52.326 52.037 -0.659 0.000 0.751 103 A CB -1.926 16.618 19.000 -0.760 0.000 1.048 103 A HN 0.507 nan 8.150 nan 0.000 0.464 104 Q N 0.481 120.011 119.800 -0.450 0.000 2.678 104 Q HA 0.241 4.581 4.340 0.000 0.000 0.222 104 Q C -0.014 175.871 176.000 -0.191 0.000 1.281 104 Q CA 0.069 55.556 55.803 -0.527 0.000 0.994 104 Q CB 0.030 28.011 28.738 -1.263 0.000 1.452 104 Q HN 0.859 nan 8.270 nan 0.000 0.570 105 H N 0.286 119.254 119.070 -0.171 0.000 2.481 105 H HA 0.458 5.014 4.556 -0.000 0.000 0.339 105 H C 0.102 175.536 175.328 0.176 0.000 1.131 105 H CA -1.061 54.850 56.048 -0.227 0.000 1.301 105 H CB 1.076 30.175 29.762 -1.105 0.000 1.476 105 H HN 0.660 nan 8.280 nan 0.000 0.529 106 C N 1.874 121.464 119.300 0.483 0.000 3.285 106 C HA 0.732 5.192 4.460 0.000 0.000 0.320 106 C C -0.750 174.484 174.990 0.407 0.000 1.411 106 C CA -0.994 58.278 59.018 0.424 0.000 1.429 106 C CB 0.392 28.425 27.740 0.488 0.000 1.812 106 C HN 0.755 nan 8.230 nan 0.000 0.454 107 I N 1.463 122.128 120.570 0.159 0.000 2.466 107 I HA 0.409 4.580 4.170 0.000 0.000 0.289 107 I C -1.043 174.945 176.117 -0.215 0.000 1.026 107 I CA -0.486 60.794 61.300 -0.034 0.000 1.078 107 I CB 1.700 39.621 38.000 -0.132 0.000 1.249 107 I HN 0.520 nan 8.210 nan 0.000 0.429 108 I N 8.810 129.216 120.570 -0.273 0.000 2.297 108 I HA 0.260 4.430 4.170 0.000 0.000 0.291 108 I C -2.119 173.709 176.117 -0.481 0.000 1.033 108 I CA -1.853 59.209 61.300 -0.397 0.000 1.253 108 I CB 0.606 38.332 38.000 -0.457 0.000 1.396 108 I HN 0.270 nan 8.210 nan 0.000 0.476 109 P HA 0.415 nan 4.420 nan 0.000 0.287 109 P C -1.078 176.041 177.300 -0.302 0.000 1.281 109 P CA -0.269 62.434 63.100 -0.662 0.000 0.781 109 P CB 1.588 32.631 31.700 -1.096 0.000 0.903 110 A N 3.010 125.726 122.820 -0.174 0.000 2.486 110 A HA 0.411 4.731 4.320 0.000 0.000 0.300 110 A C 0.546 178.112 177.584 -0.030 0.000 1.048 110 A CA -0.502 51.503 52.037 -0.053 0.000 0.696 110 A CB 1.044 19.988 19.000 -0.094 0.000 1.278 110 A HN 0.378 nan 8.150 nan 0.000 0.405 111 D N 0.480 120.875 120.400 -0.009 0.000 2.277 111 D HA 0.357 4.997 4.640 0.000 0.000 0.208 111 D C 0.672 176.928 176.300 -0.074 0.000 0.962 111 D CA 1.985 55.964 54.000 -0.035 0.000 0.865 111 D CB 0.595 41.384 40.800 -0.019 0.000 0.939 111 D HN 0.933 nan 8.370 nan 0.000 0.510 112 A N -0.112 122.653 122.820 -0.092 0.000 2.567 112 A HA 0.547 4.868 4.320 0.000 0.000 0.291 112 A C -1.322 176.136 177.584 -0.210 0.000 1.048 112 A CA -0.832 51.096 52.037 -0.183 0.000 0.661 112 A CB 0.574 19.391 19.000 -0.305 0.000 1.288 112 A HN 0.065 nan 8.150 nan 0.000 0.424 113 I N -2.257 118.172 120.570 -0.235 0.000 2.846 113 I HA 0.902 5.072 4.170 0.000 0.000 0.307 113 I C -1.430 174.536 176.117 -0.252 0.000 1.053 113 I CA -1.085 60.124 61.300 -0.153 0.000 1.050 113 I CB 2.000 39.956 38.000 -0.074 0.000 1.239 113 I HN 0.589 nan 8.210 nan 0.000 0.439 114 Y N 1.263 121.570 120.300 0.011 0.000 2.446 114 Y HA 0.639 5.189 4.550 0.000 0.000 0.345 114 Y C -0.327 175.670 175.900 0.162 0.000 0.984 114 Y CA -0.669 57.472 58.100 0.069 0.000 1.058 114 Y CB 1.905 40.254 38.460 -0.186 0.000 1.220 114 Y HN 0.463 nan 8.280 nan 0.000 0.455 115 E N 3.597 124.042 120.200 0.410 0.000 2.314 115 E HA 0.334 4.684 4.350 0.000 0.000 0.272 115 E C -3.005 173.750 176.600 0.258 0.000 0.884 115 E CA -2.272 54.268 56.400 0.234 0.000 0.753 115 E CB 2.586 32.294 29.700 0.014 0.000 1.213 115 E HN 0.252 nan 8.360 nan 0.000 0.432 116 P HA 0.168 nan 4.420 nan 0.000 0.280 116 P C -0.644 176.811 177.300 0.258 0.000 1.244 116 P CA -0.229 62.981 63.100 0.183 0.000 0.784 116 P CB 1.111 32.955 31.700 0.239 0.000 0.913 117 D N 2.550 123.043 120.400 0.156 0.000 2.344 117 D HA 0.184 4.824 4.640 0.000 0.000 0.239 117 D C -0.491 175.784 176.300 -0.042 0.000 1.064 117 D CA -0.418 53.664 54.000 0.135 0.000 0.829 117 D CB 0.498 41.372 40.800 0.124 0.000 1.129 117 D HN 0.274 nan 8.370 nan 0.000 0.506 118 W N 2.839 124.164 121.300 0.041 0.000 3.132 118 W HA 0.239 4.899 4.660 -0.000 0.000 0.364 118 W C 1.855 178.381 176.519 0.012 0.000 1.129 118 W CA -0.384 56.986 57.345 0.042 0.000 1.815 118 W CB 0.380 29.876 29.460 0.061 0.000 1.099 118 W HN 0.342 nan 8.180 nan 0.000 0.605 119 R N 0.200 120.781 120.500 0.136 0.000 2.193 119 R HA -0.134 4.206 4.340 0.000 0.000 0.229 119 R C 2.109 178.445 176.300 0.060 0.000 1.110 119 R CA 1.650 57.793 56.100 0.071 0.000 0.988 119 R CB -0.439 29.857 30.300 -0.007 0.000 0.871 119 R HN 0.115 nan 8.270 nan 0.000 0.458 120 S N -1.150 114.579 115.700 0.048 0.000 2.558 120 S HA 0.145 4.615 4.470 0.000 0.000 0.217 120 S C 1.391 176.028 174.600 0.062 0.000 0.975 120 S CA 0.277 58.496 58.200 0.032 0.000 0.912 120 S CB 0.777 63.975 63.200 -0.002 0.000 0.776 120 S HN 0.469 nan 8.310 nan 0.000 0.526 121 G N 0.669 109.544 108.800 0.126 0.000 2.157 121 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 121 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 121 G C -0.198 174.825 174.900 0.205 0.000 0.982 121 G CA 0.302 45.507 45.100 0.176 0.000 0.650 121 G HN 0.806 nan 8.290 nan 0.000 0.527 122 K N -0.396 120.053 120.400 0.083 0.000 2.533 122 K HA 0.739 5.059 4.320 0.000 0.000 0.272 122 K C -0.288 175.946 176.600 -0.610 0.000 0.985 122 K CA -0.325 55.888 56.287 -0.123 0.000 0.876 122 K CB 1.450 33.899 32.500 -0.086 0.000 1.452 122 K HN 0.851 nan 8.250 nan 0.000 0.439 123 A N 2.228 124.413 122.820 -1.058 0.000 2.410 123 A HA 0.365 4.685 4.320 0.000 0.000 0.292 123 A C -0.718 176.560 177.584 -0.510 0.000 1.232 123 A CA -0.325 50.957 52.037 -1.258 0.000 0.893 123 A CB -0.131 18.247 19.000 -1.036 0.000 1.131 123 A HN 0.292 nan 8.150 nan 0.000 0.530 124 V N 6.569 126.260 119.914 -0.371 0.000 2.334 124 V HA 0.263 4.383 4.120 0.000 0.000 0.281 124 V C -2.283 173.791 176.094 -0.033 0.000 1.016 124 V CA -1.646 60.569 62.300 -0.141 0.000 0.832 124 V CB 1.421 33.193 31.823 -0.086 0.000 0.999 124 V HN 0.721 nan 8.190 nan 0.000 0.439 125 P HA 0.211 nan 4.420 nan 0.000 0.268 125 P C -0.359 177.030 177.300 0.147 0.000 1.204 125 P CA 0.297 63.475 63.100 0.132 0.000 0.768 125 P CB 0.421 32.204 31.700 0.138 0.000 0.842 126 T N 3.216 117.888 114.554 0.196 0.000 2.841 126 T HA 0.407 4.757 4.350 0.000 0.000 0.285 126 T C -0.359 174.289 174.700 -0.086 0.000 0.991 126 T CA -0.671 61.431 62.100 0.004 0.000 0.966 126 T CB 1.170 70.013 68.868 -0.042 0.000 0.962 126 T HN 0.254 nan 8.240 nan 0.000 0.438 127 R N 2.380 122.715 120.500 -0.275 0.000 2.312 127 R HA 0.591 4.931 4.340 0.000 0.000 0.311 127 R C -1.417 174.534 176.300 -0.581 0.000 1.004 127 R CA -0.477 55.366 56.100 -0.429 0.000 0.902 127 R CB 0.435 30.541 30.300 -0.324 0.000 1.073 127 R HN 0.447 nan 8.270 nan 0.000 0.457 128 F N 2.423 122.187 119.950 -0.310 0.000 2.467 128 F HA 0.401 4.928 4.527 0.000 0.000 0.336 128 F C 0.293 175.986 175.800 -0.179 0.000 1.123 128 F CA -0.394 57.490 58.000 -0.192 0.000 0.964 128 F CB 2.316 41.257 39.000 -0.098 0.000 1.136 128 F HN 0.526 nan 8.300 nan 0.000 0.447 129 T N -0.397 114.165 114.554 0.013 0.000 2.865 129 T HA 0.612 4.962 4.350 0.000 0.000 0.294 129 T C -0.538 174.174 174.700 0.020 0.000 1.119 129 T CA -1.299 60.789 62.100 -0.020 0.000 1.007 129 T CB 1.686 70.516 68.868 -0.064 0.000 1.225 129 T HN 0.502 nan 8.240 nan 0.000 0.515 130 R N 0.230 120.732 120.500 0.003 0.000 2.390 130 R HA 0.568 4.908 4.340 0.000 0.000 0.291 130 R C 1.529 177.846 176.300 0.028 0.000 1.070 130 R CA -0.031 56.095 56.100 0.044 0.000 1.014 130 R CB 0.853 31.167 30.300 0.022 0.000 1.007 130 R HN 0.872 nan 8.270 nan 0.000 0.466 131 A N 2.722 125.571 122.820 0.048 0.000 2.024 131 A HA -0.202 4.118 4.320 0.000 0.000 0.220 131 A C 1.235 178.830 177.584 0.018 0.000 1.164 131 A CA 1.878 53.929 52.037 0.024 0.000 0.643 131 A CB -0.323 18.691 19.000 0.023 0.000 0.806 131 A HN 0.871 nan 8.150 nan 0.000 0.451 132 D N -2.310 118.106 120.400 0.028 0.000 2.349 132 D HA 0.272 4.912 4.640 0.000 0.000 0.224 132 D C 1.199 177.508 176.300 0.015 0.000 1.029 132 D CA 0.909 54.924 54.000 0.025 0.000 0.879 132 D CB -0.622 40.201 40.800 0.039 0.000 0.906 132 D HN 0.739 nan 8.370 nan 0.000 0.528 133 G N -0.591 108.205 108.800 -0.007 0.000 2.179 133 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 133 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 133 G C 0.511 175.358 174.900 -0.088 0.000 0.977 133 G CA 0.244 45.329 45.100 -0.025 0.000 0.641 133 G HN 0.854 nan 8.290 nan 0.000 0.533 134 A N 1.067 123.799 122.820 -0.147 0.000 2.304 134 A HA 0.787 5.107 4.320 0.000 0.000 0.271 134 A C -1.158 176.201 177.584 -0.374 0.000 1.091 134 A CA -0.747 51.024 52.037 -0.443 0.000 0.812 134 A CB 0.755 19.512 19.000 -0.406 0.000 1.056 134 A HN 0.267 nan 8.150 nan 0.000 0.489 135 P HA 0.283 nan 4.420 nan 0.000 0.274 135 P C -0.835 176.429 177.300 -0.059 0.000 1.237 135 P CA -0.100 62.898 63.100 -0.170 0.000 0.793 135 P CB 0.545 32.236 31.700 -0.015 0.000 0.977 136 L N 0.657 121.872 121.223 -0.014 0.000 2.350 136 L HA 0.533 4.873 4.340 0.000 0.000 0.275 136 L C 1.275 178.194 176.870 0.082 0.000 1.099 136 L CA -0.343 54.471 54.840 -0.042 0.000 0.808 136 L CB 0.780 42.758 42.059 -0.135 0.000 1.149 136 L HN 0.468 nan 8.230 nan 0.000 0.442 137 G N 4.231 113.086 108.800 0.091 0.000 2.788 137 G HA2 0.490 4.450 3.960 0.000 0.000 0.327 137 G HA3 0.490 4.450 3.960 0.000 0.000 0.327 137 G C -0.350 174.475 174.900 -0.125 0.000 1.249 137 G CA -0.387 44.747 45.100 0.056 0.000 1.063 137 G HN 0.262 nan 8.290 nan 0.000 0.497 138 I N 2.255 122.687 120.570 -0.230 0.000 2.416 138 I HA 0.307 4.477 4.170 0.000 0.000 0.288 138 I C 1.015 176.974 176.117 -0.263 0.000 1.051 138 I CA -0.876 60.266 61.300 -0.264 0.000 1.375 138 I CB 1.101 38.915 38.000 -0.311 0.000 1.407 138 I HN 0.459 nan 8.210 nan 0.000 0.516 139 A N 5.348 127.955 122.820 -0.355 0.000 2.450 139 A HA 0.652 4.973 4.320 0.000 0.000 0.255 139 A C 0.573 178.067 177.584 -0.149 0.000 1.096 139 A CA 0.192 51.926 52.037 -0.505 0.000 0.778 139 A CB 0.167 18.553 19.000 -1.022 0.000 1.031 139 A HN 0.972 nan 8.150 nan 0.000 0.494 140 G N 0.379 109.273 108.800 0.156 0.000 2.721 140 G HA2 0.593 4.554 3.960 0.000 0.000 0.296 140 G HA3 0.593 4.554 3.960 0.000 0.000 0.296 140 G C -1.310 173.806 174.900 0.359 0.000 1.383 140 G CA -0.756 44.481 45.100 0.229 0.000 0.788 140 G HN 0.715 nan 8.290 nan 0.000 0.500 141 L N 0.289 121.686 121.223 0.290 0.000 2.354 141 L HA 0.721 5.061 4.340 0.000 0.000 0.264 141 L C -0.630 176.405 176.870 0.275 0.000 1.008 141 L CA -0.972 54.020 54.840 0.254 0.000 0.819 141 L CB 2.361 44.552 42.059 0.220 0.000 1.339 141 L HN 0.802 nan 8.230 nan 0.000 0.420 142 W N 0.678 122.041 121.300 0.104 0.000 2.962 142 W HA 0.756 5.416 4.660 -0.001 0.000 0.341 142 W C -1.739 174.835 176.519 0.092 0.000 1.155 142 W CA -0.544 56.800 57.345 -0.001 0.000 1.165 142 W CB 1.883 31.244 29.460 -0.164 0.000 1.435 142 W HN 0.440 nan 8.180 nan 0.000 0.546 143 D N 0.106 120.679 120.400 0.289 0.000 2.779 143 D HA 0.474 5.114 4.640 0.000 0.000 0.331 143 D C -1.190 175.376 176.300 0.444 0.000 1.331 143 D CA -0.504 53.569 54.000 0.121 0.000 0.866 143 D CB 2.160 42.992 40.800 0.054 0.000 1.409 143 D HN 0.446 nan 8.370 nan 0.000 0.486 144 R N -0.107 120.621 120.500 0.381 0.000 2.807 144 R HA 0.658 4.998 4.340 0.000 0.000 0.276 144 R C -1.003 175.692 176.300 0.657 0.000 0.979 144 R CA -0.903 55.500 56.100 0.505 0.000 0.928 144 R CB 2.177 32.717 30.300 0.400 0.000 1.191 144 R HN 0.493 nan 8.270 nan 0.000 0.471 145 Y N -1.933 118.663 120.300 0.494 0.000 2.615 145 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 145 Y C -1.059 174.864 175.900 0.040 0.000 1.089 145 Y CA -1.485 56.777 58.100 0.270 0.000 1.049 145 Y CB 1.326 39.864 38.460 0.130 0.000 1.296 145 Y HN 0.309 nan 8.280 nan 0.000 0.470 146 R N 2.467 122.817 120.500 -0.249 0.000 2.346 146 R HA 0.347 4.687 4.340 0.000 0.000 0.311 146 R C -0.223 175.968 176.300 -0.182 0.000 0.983 146 R CA -0.694 55.109 56.100 -0.494 0.000 0.880 146 R CB 1.141 31.021 30.300 -0.700 0.000 1.100 146 R HN 1.007 nan 8.270 nan 0.000 0.453 147 N N 0.893 119.468 118.700 -0.209 0.000 2.366 147 N HA 0.118 4.858 4.740 0.000 0.000 0.277 147 N C 0.813 176.286 175.510 -0.063 0.000 1.275 147 N CA -0.423 52.599 53.050 -0.048 0.000 0.964 147 N CB 0.593 39.049 38.487 -0.052 0.000 1.167 147 N HN 0.444 nan 8.380 nan 0.000 0.568 148 A N -0.564 122.240 122.820 -0.026 0.000 2.076 148 A HA -0.090 4.231 4.320 0.000 0.000 0.220 148 A C 2.021 179.570 177.584 -0.058 0.000 1.160 148 A CA 1.695 53.709 52.037 -0.038 0.000 0.653 148 A CB -1.073 17.915 19.000 -0.021 0.000 0.801 148 A HN 0.789 nan 8.150 nan 0.000 0.455 149 A N -2.164 120.616 122.820 -0.066 0.000 2.275 149 A HA 0.437 4.757 4.320 0.000 0.000 0.212 149 A C 1.741 179.265 177.584 -0.101 0.000 1.201 149 A CA 1.091 53.088 52.037 -0.068 0.000 0.843 149 A CB -0.713 18.258 19.000 -0.049 0.000 0.873 149 A HN 1.826 nan 8.150 nan 0.000 0.492 150 G N -0.475 108.230 108.800 -0.158 0.000 2.157 150 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 150 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 150 G C -0.172 174.543 174.900 -0.309 0.000 0.979 150 G CA 0.256 45.212 45.100 -0.239 0.000 0.650 150 G HN 0.625 nan 8.290 nan 0.000 0.529 151 E N -0.570 119.494 120.200 -0.227 0.000 2.289 151 E HA 0.390 4.740 4.350 0.000 0.000 0.278 151 E C -0.139 176.317 176.600 -0.240 0.000 1.032 151 E CA -0.796 55.507 56.400 -0.161 0.000 0.854 151 E CB 0.659 30.317 29.700 -0.070 0.000 1.046 151 E HN 0.380 nan 8.360 nan 0.000 0.409 152 W N 3.220 124.480 121.300 -0.066 0.000 2.216 152 W HA 0.171 4.831 4.660 0.001 0.000 0.326 152 W C -0.134 176.293 176.519 -0.152 0.000 1.319 152 W CA -0.284 57.004 57.345 -0.095 0.000 1.213 152 W CB 0.500 29.949 29.460 -0.017 0.000 1.171 152 W HN 0.242 nan 8.180 nan 0.000 0.557 153 I N 3.355 123.876 120.570 -0.082 0.000 2.545 153 I HA 0.173 4.343 4.170 0.000 0.000 0.292 153 I C -0.342 175.772 176.117 -0.006 0.000 1.040 153 I CA -1.174 60.008 61.300 -0.197 0.000 1.068 153 I CB 1.409 39.024 38.000 -0.641 0.000 1.251 153 I HN 0.281 nan 8.210 nan 0.000 0.424 154 D N 3.407 123.945 120.400 0.230 0.000 2.313 154 D HA 0.561 5.201 4.640 0.000 0.000 0.247 154 D C 0.089 176.680 176.300 0.485 0.000 1.094 154 D CA 0.231 54.480 54.000 0.416 0.000 0.925 154 D CB 1.452 42.557 40.800 0.508 0.000 1.188 154 D HN 0.608 nan 8.370 nan 0.000 0.430 155 S N 0.085 116.061 115.700 0.460 0.000 2.579 155 S HA 0.770 5.240 4.470 0.000 0.000 0.272 155 S C -1.323 173.432 174.600 0.258 0.000 1.141 155 S CA -0.953 57.474 58.200 0.379 0.000 0.843 155 S CB 1.428 64.840 63.200 0.353 0.000 1.122 155 S HN 0.483 nan 8.310 nan 0.000 0.468 156 Y N -1.639 118.709 120.300 0.079 0.000 2.625 156 Y HA 0.899 5.449 4.550 0.000 0.000 0.338 156 Y C -0.395 175.668 175.900 0.271 0.000 1.123 156 Y CA -0.759 57.364 58.100 0.038 0.000 1.046 156 Y CB 1.269 39.554 38.460 -0.292 0.000 1.299 156 Y HN 0.923 nan 8.280 nan 0.000 0.464 160 T N 0.318 114.829 114.554 -0.072 0.000 2.940 160 T HA 0.928 5.278 4.350 0.000 0.000 0.288 160 T C -0.346 174.318 174.700 -0.060 0.000 1.033 160 T CA -0.714 61.336 62.100 -0.084 0.000 1.033 160 T CB 2.305 71.118 68.868 -0.092 0.000 1.079 160 T HN 0.556 nan 8.240 nan 0.000 0.496 161 I N -1.053 119.477 120.570 -0.067 0.000 3.145 161 I HA 0.590 4.760 4.170 0.000 0.000 0.313 161 I C -0.386 175.709 176.117 -0.038 0.000 1.122 161 I CA -1.389 59.889 61.300 -0.037 0.000 0.987 161 I CB 2.088 40.075 38.000 -0.021 0.000 1.236 161 I HN 0.634 nan 8.210 nan 0.000 0.453 162 N N 1.781 120.472 118.700 -0.015 0.000 2.518 162 N HA 0.257 4.997 4.740 0.000 0.000 0.266 162 N C -0.084 175.437 175.510 0.017 0.000 1.196 162 N CA 0.452 53.501 53.050 -0.003 0.000 0.947 162 N CB 1.730 40.221 38.487 0.006 0.000 1.098 162 N HN 0.872 nan 8.380 nan 0.000 0.450 163 A N 2.752 125.595 122.820 0.039 0.000 2.609 163 A HA 0.154 4.474 4.320 0.000 0.000 0.286 163 A C 0.779 178.434 177.584 0.118 0.000 1.138 163 A CA -0.400 51.693 52.037 0.094 0.000 0.960 163 A CB 0.269 19.345 19.000 0.127 0.000 1.208 163 A HN 0.694 nan 8.150 nan 0.000 0.541 164 D N 0.862 121.310 120.400 0.080 0.000 2.263 164 D HA -0.108 4.532 4.640 0.000 0.000 0.208 164 D C 0.148 176.494 176.300 0.077 0.000 0.971 164 D CA 1.115 55.161 54.000 0.077 0.000 0.867 164 D CB 0.196 41.026 40.800 0.049 0.000 0.929 164 D HN 0.436 nan 8.370 nan 0.000 0.492 165 D N 0.103 120.548 120.400 0.074 0.000 2.469 165 D HA 0.009 4.649 4.640 0.000 0.000 0.215 165 D C -0.249 176.099 176.300 0.080 0.000 1.154 165 D CA -0.210 53.830 54.000 0.066 0.000 0.832 165 D CB 0.454 41.282 40.800 0.047 0.000 1.008 165 D HN 0.119 nan 8.370 nan 0.000 0.506 166 D N 1.086 121.556 120.400 0.116 0.000 2.343 166 D HA 0.085 4.725 4.640 0.000 0.000 0.255 166 D C -1.499 174.876 176.300 0.124 0.000 1.187 166 D CA -1.709 52.374 54.000 0.139 0.000 0.875 166 D CB 2.001 42.939 40.800 0.229 0.000 1.136 166 D HN -0.206 nan 8.370 nan 0.000 0.469 167 P HA -0.174 nan 4.420 nan 0.000 0.217 167 P C 0.899 178.233 177.300 0.058 0.000 1.148 167 P CA 0.619 63.754 63.100 0.058 0.000 0.834 167 P CB 0.200 31.921 31.700 0.035 0.000 0.783 168 L N -2.622 118.622 121.223 0.035 0.000 2.185 168 L HA 0.183 4.523 4.340 0.000 0.000 0.198 168 L C 1.904 178.787 176.870 0.022 0.000 1.079 168 L CA 1.535 56.346 54.840 -0.047 0.000 0.780 168 L CB -1.232 40.658 42.059 -0.282 0.000 0.955 168 L HN -0.211 nan 8.230 nan 0.000 0.462 169 F N 1.060 121.135 119.950 0.208 0.000 2.604 169 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 169 F C 2.368 178.346 175.800 0.297 0.000 1.131 169 F CA 0.907 59.055 58.000 0.247 0.000 1.457 169 F CB -0.616 38.417 39.000 0.055 0.000 1.095 169 F HN 0.205 nan 8.300 nan 0.000 0.574 170 R N -0.054 120.644 120.500 0.331 0.000 2.285 170 R HA -0.083 4.257 4.340 0.000 0.000 0.213 170 R C 0.495 176.906 176.300 0.185 0.000 1.068 170 R CA 1.504 57.743 56.100 0.231 0.000 1.004 170 R CB -0.561 29.827 30.300 0.147 0.000 0.873 170 R HN 0.154 nan 8.270 nan 0.000 0.467 171 D N -0.298 120.198 120.400 0.162 0.000 2.339 171 D HA 0.048 4.689 4.640 0.000 0.000 0.217 171 D C -0.388 175.770 176.300 -0.236 0.000 1.050 171 D CA 0.438 54.400 54.000 -0.063 0.000 0.856 171 D CB 0.156 40.837 40.800 -0.199 0.000 0.922 171 D HN 0.179 nan 8.370 nan 0.000 0.518 172 Y N 0.041 120.466 120.300 0.209 0.000 2.534 172 Y HA 0.316 4.866 4.550 0.000 0.000 0.329 172 Y C 0.842 176.891 175.900 0.248 0.000 1.154 172 Y CA -0.617 57.592 58.100 0.182 0.000 1.192 172 Y CB 0.752 39.289 38.460 0.128 0.000 1.275 172 Y HN -0.009 nan 8.280 nan 0.000 0.491 173 H N -1.221 118.144 119.070 0.493 0.000 4.850 173 H HA -0.163 4.393 4.556 0.000 0.000 0.264 173 H C -0.859 174.625 175.328 0.259 0.000 0.536 173 H CA -0.492 55.803 56.048 0.412 0.000 0.699 173 H CB -0.283 29.638 29.762 0.265 0.000 0.876 173 H HN 0.757 nan 8.280 nan 0.000 0.309 174 Q N 0.222 120.095 119.800 0.122 0.000 2.386 174 Q HA 0.436 4.776 4.340 0.000 0.000 0.282 174 Q C 0.440 176.390 176.000 -0.085 0.000 1.050 174 Q CA 0.621 56.235 55.803 -0.314 0.000 0.918 174 Q CB 0.536 28.948 28.738 -0.543 0.000 1.266 174 Q HN 0.559 nan 8.270 nan 0.000 0.423 175 A N 0.922 123.680 122.820 -0.104 0.000 2.340 175 A HA 0.567 4.887 4.320 0.000 0.000 0.268 175 A C 1.010 178.556 177.584 -0.063 0.000 1.100 175 A CA 0.399 52.413 52.037 -0.038 0.000 0.803 175 A CB 0.193 19.181 19.000 -0.020 0.000 1.043 175 A HN 0.967 nan 8.150 nan 0.000 0.488 176 G N 0.612 109.392 108.800 -0.033 0.000 2.179 176 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 176 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 176 G C 0.007 174.887 174.900 -0.034 0.000 0.990 176 G CA 0.388 45.465 45.100 -0.038 0.000 0.646 176 G HN 0.828 nan 8.290 nan 0.000 0.517 177 K N 0.291 120.676 120.400 -0.026 0.000 2.469 177 K HA 0.469 4.789 4.320 0.000 0.000 0.254 177 K C -0.242 176.352 176.600 -0.011 0.000 0.939 177 K CA -0.884 55.388 56.287 -0.025 0.000 0.812 177 K CB 2.367 34.844 32.500 -0.038 0.000 1.301 177 K HN 0.229 nan 8.250 nan 0.000 0.433 178 E N 2.663 122.853 120.200 -0.017 0.000 2.452 178 E HA -0.056 4.294 4.350 0.000 0.000 0.261 178 E C -0.922 175.667 176.600 -0.017 0.000 0.987 178 E CA 0.355 56.748 56.400 -0.011 0.000 0.926 178 E CB 0.616 30.304 29.700 -0.019 0.000 0.934 178 E HN 0.254 nan 8.360 nan 0.000 0.452 179 K N 4.130 124.539 120.400 0.016 0.000 2.234 179 K HA 0.303 4.623 4.320 0.000 0.000 0.282 179 K C -0.086 176.511 176.600 -0.005 0.000 1.039 179 K CA -0.633 55.676 56.287 0.037 0.000 0.928 179 K CB 1.049 33.628 32.500 0.133 0.000 1.039 179 K HN 0.376 nan 8.250 nan 0.000 0.470 183 V N 2.573 122.363 119.914 -0.207 0.000 2.333 183 V HA 0.503 4.623 4.120 0.000 0.000 0.274 183 V C 0.109 176.069 176.094 -0.223 0.000 1.028 183 V CA -0.167 62.018 62.300 -0.193 0.000 0.851 183 V CB 0.872 32.566 31.823 -0.215 0.000 1.000 183 V HN 0.659 nan 8.190 nan 0.000 0.456 184 I N 6.298 126.751 120.570 -0.195 0.000 2.325 184 I HA 0.312 4.482 4.170 0.000 0.000 0.291 184 I C -0.078 175.920 176.117 -0.198 0.000 1.019 184 I CA -0.143 60.983 61.300 -0.290 0.000 1.302 184 I CB 1.038 38.727 38.000 -0.519 0.000 1.401 184 I HN 0.382 nan 8.210 nan 0.000 0.485 185 L N 8.792 129.950 121.223 -0.109 0.000 2.350 185 L HA 0.432 4.772 4.340 0.000 0.000 0.275 185 L C -2.002 174.947 176.870 0.132 0.000 1.099 185 L CA -1.754 53.123 54.840 0.061 0.000 0.808 185 L CB 0.568 42.700 42.059 0.120 0.000 1.149 185 L HN 0.362 nan 8.230 nan 0.000 0.442 186 P HA 0.113 nan 4.420 nan 0.000 0.274 186 P C -0.575 176.553 177.300 -0.286 0.000 1.231 186 P CA -0.415 62.739 63.100 0.090 0.000 0.790 186 P CB 1.056 32.827 31.700 0.117 0.000 0.951 187 D N 2.054 122.140 120.400 -0.523 0.000 2.158 187 D HA -0.146 4.494 4.640 0.000 0.000 0.197 187 D C 2.169 178.076 176.300 -0.656 0.000 0.995 187 D CA 2.002 55.349 54.000 -1.089 0.000 0.846 187 D CB -0.760 39.712 40.800 -0.547 0.000 0.941 187 D HN 0.614 nan 8.370 nan 0.000 0.456 188 G N -0.188 108.452 108.800 -0.267 0.000 2.625 188 G HA2 -0.005 3.956 3.960 0.000 0.000 0.214 188 G HA3 -0.005 3.956 3.960 0.000 0.000 0.214 188 G C 1.263 176.172 174.900 0.015 0.000 1.132 188 G CA 0.657 45.698 45.100 -0.099 0.000 0.782 188 G HN 0.380 nan 8.290 nan 0.000 0.538 189 A N -0.731 122.120 122.820 0.052 0.000 2.343 189 A HA 0.437 4.757 4.320 0.000 0.000 0.223 189 A C 1.718 179.559 177.584 0.429 0.000 1.214 189 A CA -0.170 52.049 52.037 0.302 0.000 0.900 189 A CB -0.055 19.175 19.000 0.384 0.000 0.942 189 A HN 0.194 nan 8.150 nan 0.000 0.507 190 Y N 0.575 120.993 120.300 0.195 0.000 2.053 190 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 190 Y C 2.707 178.734 175.900 0.211 0.000 1.159 190 Y CA 1.191 59.414 58.100 0.205 0.000 1.125 190 Y CB -1.426 37.126 38.460 0.153 0.000 0.969 190 Y HN 0.308 nan 8.280 nan 0.000 0.492 191 G N -0.401 108.600 108.800 0.335 0.000 2.418 191 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 191 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 191 G C 1.358 176.358 174.900 0.167 0.000 1.158 191 G CA 1.190 46.413 45.100 0.205 0.000 0.771 191 G HN 0.322 nan 8.290 nan 0.000 0.545 192 D N -0.494 120.043 120.400 0.229 0.000 2.144 192 D HA -0.103 4.537 4.640 0.000 0.000 0.200 192 D C 1.890 178.224 176.300 0.057 0.000 0.978 192 D CA 0.490 54.634 54.000 0.241 0.000 0.833 192 D CB -0.406 40.665 40.800 0.452 0.000 0.961 192 D HN 0.572 nan 8.370 nan 0.000 0.470 193 W N 1.662 122.813 121.300 -0.249 0.000 2.358 193 W HA -0.146 4.514 4.660 -0.001 0.000 0.303 193 W C 1.477 177.873 176.519 -0.204 0.000 1.208 193 W CA 0.668 57.600 57.345 -0.689 0.000 1.274 193 W CB -0.260 28.930 29.460 -0.451 0.000 1.138 193 W HN -0.050 nan 8.180 nan 0.000 0.515 194 L N 1.154 122.261 121.223 -0.194 0.000 2.456 194 L HA -0.141 4.199 4.340 0.000 0.000 0.224 194 L C 2.075 178.805 176.870 -0.233 0.000 1.148 194 L CA 1.719 56.422 54.840 -0.227 0.000 0.825 194 L CB -0.655 41.394 42.059 -0.017 0.000 0.937 194 L HN 0.065 nan 8.230 nan 0.000 0.450 195 T N -4.603 109.832 114.554 -0.199 0.000 3.043 195 T HA 0.396 4.746 4.350 0.000 0.000 0.272 195 T C 0.649 175.231 174.700 -0.197 0.000 0.990 195 T CA 0.017 62.015 62.100 -0.170 0.000 0.897 195 T CB 0.269 69.097 68.868 -0.067 0.000 1.111 195 T HN 0.098 nan 8.240 nan 0.000 0.529 196 A N 3.864 126.533 122.820 -0.251 0.000 2.477 196 A HA 0.574 4.894 4.320 0.000 0.000 0.246 196 A C -2.025 175.404 177.584 -0.258 0.000 1.078 196 A CA -1.204 50.741 52.037 -0.153 0.000 0.770 196 A CB -0.027 18.904 19.000 -0.116 0.000 1.011 196 A HN 0.356 nan 8.150 nan 0.000 0.494 197 P HA 0.236 nan 4.420 nan 0.000 0.276 197 P C 0.755 177.970 177.300 -0.141 0.000 1.252 197 P CA 0.286 63.294 63.100 -0.153 0.000 0.802 197 P CB 1.065 32.729 31.700 -0.060 0.000 1.035 198 A N 1.812 124.534 122.820 -0.165 0.000 1.986 198 A HA -0.190 4.130 4.320 0.000 0.000 0.220 198 A C 1.948 179.532 177.584 0.000 0.000 1.171 198 A CA 2.597 54.542 52.037 -0.155 0.000 0.640 198 A CB -2.059 16.907 19.000 -0.058 0.000 0.811 198 A HN 0.702 nan 8.150 nan 0.000 0.451 199 T N -2.875 111.706 114.554 0.046 0.000 2.962 199 T HA -0.063 4.287 4.350 0.000 0.000 0.270 199 T C 0.797 175.567 174.700 0.116 0.000 1.088 199 T CA 1.355 63.512 62.100 0.095 0.000 1.127 199 T CB -0.173 68.737 68.868 0.070 0.000 0.883 199 T HN 0.405 nan 8.240 nan 0.000 0.493 200 D N 0.667 121.143 120.400 0.126 0.000 2.398 200 D HA 0.149 4.789 4.640 0.000 0.000 0.210 200 D C 1.729 178.235 176.300 0.343 0.000 1.094 200 D CA 0.184 54.313 54.000 0.216 0.000 0.839 200 D CB 0.040 41.001 40.800 0.268 0.000 0.963 200 D HN 0.340 nan 8.370 nan 0.000 0.506 201 T N 1.102 115.778 114.554 0.202 0.000 2.635 201 T HA -0.194 4.156 4.350 0.000 0.000 0.267 201 T C 1.923 176.836 174.700 0.356 0.000 1.040 201 T CA 1.130 63.332 62.100 0.170 0.000 1.156 201 T CB -0.058 68.549 68.868 -0.434 0.000 0.863 201 T HN 0.213 nan 8.240 nan 0.000 0.430 202 R N 1.114 121.798 120.500 0.306 0.000 2.200 202 R HA -0.081 4.259 4.340 0.000 0.000 0.234 202 R C 2.034 178.457 176.300 0.205 0.000 1.127 202 R CA 1.232 57.502 56.100 0.283 0.000 0.989 202 R CB -0.340 30.110 30.300 0.250 0.000 0.869 202 R HN 0.450 nan 8.270 nan 0.000 0.459 203 D N 0.070 120.584 120.400 0.191 0.000 2.218 203 D HA -0.149 4.491 4.640 0.000 0.000 0.204 203 D C 1.226 177.473 176.300 -0.088 0.000 0.976 203 D CA 1.239 55.242 54.000 0.006 0.000 0.853 203 D CB -0.041 40.688 40.800 -0.117 0.000 0.939 203 D HN 0.245 nan 8.370 nan 0.000 0.481 204 F N 0.108 120.115 119.950 0.096 0.000 2.698 204 F HA 0.181 4.708 4.527 -0.000 0.000 0.295 204 F C 1.332 177.075 175.800 -0.094 0.000 1.124 204 F CA -0.004 58.011 58.000 0.025 0.000 1.426 204 F CB 0.012 39.065 39.000 0.088 0.000 1.120 204 F HN -0.219 nan 8.300 nan 0.000 0.583 205 L N 2.689 123.984 121.223 0.119 0.000 2.437 205 L HA 0.217 4.557 4.340 0.000 0.000 0.243 205 L C -0.600 176.284 176.870 0.023 0.000 1.346 205 L CA 0.089 54.943 54.840 0.022 0.000 1.233 205 L CB -0.906 41.197 42.059 0.074 0.000 1.436 205 L HN 0.056 nan 8.230 nan 0.000 0.416 206 L N 1.231 122.462 121.223 0.013 0.000 2.319 206 L HA 0.621 4.961 4.340 0.000 0.000 0.267 206 L C -2.249 174.643 176.870 0.035 0.000 1.011 206 L CA -2.205 52.648 54.840 0.021 0.000 0.818 206 L CB 1.484 43.552 42.059 0.014 0.000 1.316 206 L HN 0.089 nan 8.230 nan 0.000 0.432 207 P HA 0.065 nan 4.420 nan 0.000 0.271 207 P C -1.275 176.098 177.300 0.121 0.000 1.220 207 P CA -0.077 63.072 63.100 0.080 0.000 0.768 207 P CB 0.206 31.950 31.700 0.073 0.000 0.848 208 Y N 5.640 125.958 120.300 0.029 0.000 2.359 208 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 208 Y C -1.874 174.058 175.900 0.053 0.000 1.143 208 Y CA -2.288 55.832 58.100 0.033 0.000 1.318 208 Y CB -0.104 38.379 38.460 0.039 0.000 1.234 208 Y HN 0.412 nan 8.280 nan 0.000 0.522 209 P HA 0.005 nan 4.420 nan 0.000 0.260 209 P C -0.223 176.999 177.300 -0.131 0.000 1.185 209 P CA 0.733 63.672 63.100 -0.269 0.000 0.763 209 P CB 0.719 32.193 31.700 -0.376 0.000 0.776 210 A N 4.622 127.429 122.820 -0.022 0.000 1.978 210 A HA -0.202 4.118 4.320 0.000 0.000 0.220 210 A C 1.759 179.338 177.584 -0.007 0.000 1.170 210 A CA 1.823 53.866 52.037 0.011 0.000 0.636 210 A CB -0.839 18.163 19.000 0.004 0.000 0.810 210 A HN 0.631 nan 8.150 nan 0.000 0.448 211 D N -0.768 119.611 120.400 -0.036 0.000 2.378 211 D HA -0.122 4.518 4.640 0.000 0.000 0.227 211 D C 1.341 177.624 176.300 -0.027 0.000 1.012 211 D CA 0.462 54.444 54.000 -0.031 0.000 0.905 211 D CB -0.340 40.436 40.800 -0.039 0.000 0.895 211 D HN 0.488 nan 8.370 nan 0.000 0.532 212 R N -0.169 120.312 120.500 -0.032 0.000 2.362 212 R HA 0.333 4.673 4.340 0.000 0.000 0.227 212 R C 0.324 176.700 176.300 0.127 0.000 0.905 212 R CA -0.130 55.979 56.100 0.014 0.000 1.067 212 R CB 0.955 31.201 30.300 -0.090 0.000 1.078 212 R HN 0.196 nan 8.270 nan 0.000 0.516 213 L N 0.685 121.976 121.223 0.113 0.000 2.333 213 L HA 0.528 4.868 4.340 0.000 0.000 0.269 213 L C -0.459 176.445 176.870 0.056 0.000 1.010 213 L CA -1.163 53.756 54.840 0.132 0.000 0.818 213 L CB 2.434 44.607 42.059 0.191 0.000 1.306 213 L HN -0.299 nan 8.230 nan 0.000 0.430 214 V N 1.342 121.274 119.914 0.030 0.000 2.487 214 V HA 0.685 4.805 4.120 0.000 0.000 0.298 214 V C -0.072 175.933 176.094 -0.149 0.000 1.028 214 V CA -0.540 61.733 62.300 -0.045 0.000 0.860 214 V CB 1.639 33.433 31.823 -0.050 0.000 0.991 214 V HN 0.843 nan 8.190 nan 0.000 0.427 215 A N 3.888 126.563 122.820 -0.241 0.000 2.317 215 A HA 0.986 5.306 4.320 0.000 0.000 0.327 215 A C -0.144 177.220 177.584 -0.366 0.000 1.178 215 A CA -0.257 51.439 52.037 -0.569 0.000 0.817 215 A CB 1.446 20.112 19.000 -0.556 0.000 1.189 215 A HN 1.523 nan 8.150 nan 0.000 0.489 216 A N 1.320 123.894 122.820 -0.410 0.000 2.437 216 A HA 0.745 5.065 4.320 0.000 0.000 0.293 216 A C -0.017 177.469 177.584 -0.164 0.000 1.038 216 A CA 0.077 51.988 52.037 -0.211 0.000 0.708 216 A CB 0.821 19.730 19.000 -0.151 0.000 1.251 216 A HN 2.310 nan 8.150 nan 0.000 0.409 217 A N 1.363 124.134 122.820 -0.082 0.000 2.462 217 A HA 0.605 4.925 4.320 0.000 0.000 0.243 217 A C 0.489 178.068 177.584 -0.007 0.000 1.076 217 A CA 0.490 52.510 52.037 -0.028 0.000 0.773 217 A CB -0.121 18.872 19.000 -0.011 0.000 1.010 217 A HN 2.244 nan 8.150 nan 0.000 0.493 218 V N -0.841 119.092 119.914 0.032 0.000 3.160 218 V HA 0.740 4.860 4.120 0.000 0.000 0.310 218 V C -0.785 175.339 176.094 0.050 0.000 1.181 218 V CA -1.292 61.040 62.300 0.053 0.000 1.047 218 V CB 2.099 33.991 31.823 0.115 0.000 1.068 218 V HN 0.683 nan 8.190 nan 0.000 0.441 219 K N 2.037 122.463 120.400 0.044 0.000 2.339 219 K HA 0.635 4.955 4.320 0.000 0.000 0.264 219 K C -0.992 175.634 176.600 0.043 0.000 0.986 219 K CA -0.486 55.821 56.287 0.033 0.000 0.866 219 K CB 1.594 34.107 32.500 0.022 0.000 1.103 219 K HN 0.611 nan 8.250 nan 0.000 0.441 220 L N 0.000 121.248 121.223 0.041 0.000 2.949 220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 220 L CA 0.000 54.868 54.840 0.047 0.000 0.813 220 L CB 0.000 42.098 42.059 0.065 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502