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 1yr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVVFVGTAG SGKTTLTGEF GRYLEDNYKV AYVNLDTGVK ELPYEPSIDV DATA SEQUENCE REFVTVEEIM REGYGPNGAI VESYDRLMEK FNEYLNKILR LEKENDYVLI DATA SEQUENCE DTPGQMETFL FHEFGVRLME NLPYPLVVYI SDPEILKKPN DYCFVRFFAL DATA SEQUENCE LIDLRLGATT IPALNKVDLL SEEEKERHRK YFEDIDYLTA RLKLDPSMQG DATA SEQUENCE LMAYKMCSMM TEVLPPVRVL YLSAKTREGF EDLETLAYEH YCTCXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGMAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.073 176.300 -0.379 0.000 1.140 1 M CA 0.000 54.719 55.300 -0.968 0.000 0.988 1 M CB 0.000 31.861 32.600 -1.232 0.000 1.302 2 I N 2.436 122.972 120.570 -0.057 0.000 2.406 2 I HA 0.659 4.831 4.170 0.002 0.000 0.290 2 I C -0.948 175.248 176.117 0.133 0.000 0.999 2 I CA -1.085 60.261 61.300 0.076 0.000 1.124 2 I CB 1.889 39.957 38.000 0.114 0.000 1.289 2 I HN 0.291 nan 8.210 nan 0.000 0.441 3 V N 7.042 127.011 119.914 0.092 0.000 2.444 3 V HA 0.365 4.486 4.120 0.002 0.000 0.294 3 V C -0.194 175.822 176.094 -0.131 0.000 1.022 3 V CA -0.664 61.614 62.300 -0.036 0.000 0.850 3 V CB 2.224 34.033 31.823 -0.022 0.000 0.992 3 V HN 0.402 nan 8.190 nan 0.000 0.426 4 V N 5.839 125.616 119.914 -0.228 0.000 2.350 4 V HA 0.465 4.586 4.120 0.002 0.000 0.276 4 V C -0.485 175.425 176.094 -0.307 0.000 1.028 4 V CA -0.454 61.747 62.300 -0.166 0.000 0.860 4 V CB 1.039 32.817 31.823 -0.074 0.000 0.990 4 V HN 0.639 nan 8.190 nan 0.000 0.453 5 F N 3.897 123.790 119.950 -0.095 0.000 2.405 5 F HA 0.587 5.116 4.527 0.003 0.000 0.355 5 F C 0.201 175.939 175.800 -0.103 0.000 1.121 5 F CA -0.440 57.504 58.000 -0.093 0.000 1.112 5 F CB 1.632 40.584 39.000 -0.080 0.000 1.126 5 F HN 0.189 nan 8.300 nan 0.000 0.481 6 V N 2.545 122.513 119.914 0.089 0.000 2.604 6 V HA 0.960 5.081 4.120 0.002 0.000 0.305 6 V C -0.014 176.197 176.094 0.196 0.000 1.043 6 V CA -0.627 61.743 62.300 0.117 0.000 0.888 6 V CB 1.649 33.581 31.823 0.181 0.000 0.995 6 V HN 0.937 nan 8.190 nan 0.000 0.429 7 G N 1.771 110.687 108.800 0.192 0.000 2.404 7 G HA2 0.501 4.462 3.960 0.002 0.000 0.298 7 G HA3 0.501 4.462 3.960 0.002 0.000 0.298 7 G C -0.651 174.329 174.900 0.134 0.000 1.577 7 G CA -0.059 45.123 45.100 0.136 0.000 0.847 7 G HN 0.863 nan 8.290 nan 0.000 0.598 8 T N -0.781 113.845 114.554 0.119 0.000 2.899 8 T HA 0.645 4.996 4.350 0.002 0.000 0.295 8 T C 0.924 175.658 174.700 0.056 0.000 1.033 8 T CA 0.470 62.626 62.100 0.094 0.000 1.084 8 T CB 1.505 70.419 68.868 0.077 0.000 0.979 8 T HN 2.009 nan 8.240 nan 0.000 0.532 9 A N 1.404 124.256 122.820 0.054 0.000 2.537 9 A HA 0.514 4.835 4.320 0.002 0.000 0.260 9 A C 1.573 179.173 177.584 0.026 0.000 1.082 9 A CA 0.261 52.321 52.037 0.039 0.000 0.765 9 A CB -1.426 17.599 19.000 0.041 0.000 1.019 9 A HN 2.160 nan 8.150 nan 0.000 0.507 10 G N 1.269 110.079 108.800 0.017 0.000 2.428 10 G HA2 -0.211 3.750 3.960 0.002 0.000 0.199 10 G HA3 -0.211 3.750 3.960 0.002 0.000 0.199 10 G C 1.366 176.267 174.900 0.002 0.000 1.005 10 G CA 0.653 45.758 45.100 0.009 0.000 0.671 10 G HN 1.953 nan 8.290 nan 0.000 0.485 11 S N 0.995 116.694 115.700 -0.002 0.000 2.555 11 S HA 0.377 4.848 4.470 0.002 0.000 0.230 11 S C 2.150 176.740 174.600 -0.018 0.000 0.978 11 S CA 1.525 59.713 58.200 -0.020 0.000 0.934 11 S CB -0.149 63.024 63.200 -0.044 0.000 0.766 11 S HN 2.422 nan 8.310 nan 0.000 0.533 12 G N 2.185 110.981 108.800 -0.007 0.000 2.160 12 G HA2 -0.376 3.585 3.960 0.002 0.000 0.251 12 G HA3 -0.376 3.585 3.960 0.002 0.000 0.251 12 G C 0.622 175.512 174.900 -0.017 0.000 1.008 12 G CA 0.615 45.711 45.100 -0.006 0.000 0.724 12 G HN 0.706 nan 8.290 nan 0.000 0.514 13 K N -0.503 119.886 120.400 -0.017 0.000 2.103 13 K HA -0.115 4.206 4.320 0.002 0.000 0.207 13 K C 2.271 178.831 176.600 -0.067 0.000 1.048 13 K CA 2.101 58.368 56.287 -0.034 0.000 0.930 13 K CB -0.408 32.104 32.500 0.020 0.000 0.716 13 K HN 0.304 nan 8.250 nan 0.000 0.444 14 T N 0.450 115.001 114.554 -0.004 0.000 2.812 14 T HA -0.073 4.279 4.350 0.002 0.000 0.264 14 T C 1.745 176.477 174.700 0.052 0.000 1.042 14 T CA 1.758 63.887 62.100 0.049 0.000 1.140 14 T CB -0.302 68.592 68.868 0.043 0.000 0.870 14 T HN 0.387 nan 8.240 nan 0.000 0.445 15 T N 2.508 117.070 114.554 0.013 0.000 2.746 15 T HA -0.027 4.324 4.350 0.002 0.000 0.267 15 T C 1.880 176.598 174.700 0.029 0.000 1.039 15 T CA 0.767 62.883 62.100 0.026 0.000 1.142 15 T CB -0.418 68.461 68.868 0.019 0.000 0.866 15 T HN 0.129 nan 8.240 nan 0.000 0.444 16 L N 1.278 122.482 121.223 -0.032 0.000 2.046 16 L HA -0.085 4.256 4.340 0.002 0.000 0.208 16 L C 2.413 179.136 176.870 -0.246 0.000 1.077 16 L CA 1.886 56.676 54.840 -0.084 0.000 0.747 16 L CB -1.323 40.636 42.059 -0.166 0.000 0.896 16 L HN 0.167 nan 8.230 nan 0.000 0.432 17 T N -0.327 113.980 114.554 -0.411 0.000 2.652 17 T HA -0.133 4.218 4.350 0.002 0.000 0.267 17 T C 1.730 176.406 174.700 -0.040 0.000 1.039 17 T CA 1.421 63.228 62.100 -0.488 0.000 1.153 17 T CB -1.126 67.520 68.868 -0.370 0.000 0.863 17 T HN 0.600 nan 8.240 nan 0.000 0.428 18 G N 1.098 109.986 108.800 0.147 0.000 2.514 18 G HA2 -0.289 3.673 3.960 0.002 0.000 0.217 18 G HA3 -0.289 3.673 3.960 0.002 0.000 0.217 18 G C 1.519 176.534 174.900 0.191 0.000 1.198 18 G CA 1.366 46.602 45.100 0.226 0.000 0.780 18 G HN 0.494 nan 8.290 nan 0.000 0.565 19 E N -0.269 120.040 120.200 0.181 0.000 2.106 19 E HA -0.067 4.284 4.350 0.002 0.000 0.192 19 E C 2.015 178.806 176.600 0.317 0.000 0.984 19 E CA 0.553 57.119 56.400 0.277 0.000 0.806 19 E CB -0.462 29.446 29.700 0.347 0.000 0.750 19 E HN 0.329 nan 8.360 nan 0.000 0.458 20 F N 0.422 120.293 119.950 -0.131 0.000 2.134 20 F HA 0.004 4.533 4.527 0.003 0.000 0.299 20 F C 1.964 177.689 175.800 -0.125 0.000 1.097 20 F CA 1.850 59.547 58.000 -0.505 0.000 1.264 20 F CB -0.842 37.744 39.000 -0.691 0.000 1.001 20 F HN 0.102 nan 8.300 nan 0.000 0.479 21 G N 0.649 109.385 108.800 -0.107 0.000 2.586 21 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 21 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 21 G C 1.875 176.768 174.900 -0.012 0.000 1.216 21 G CA 1.189 46.235 45.100 -0.090 0.000 0.786 21 G HN 0.361 nan 8.290 nan 0.000 0.583 22 R N -0.822 119.761 120.500 0.138 0.000 2.094 22 R HA -0.186 4.155 4.340 0.002 0.000 0.239 22 R C 2.396 178.753 176.300 0.094 0.000 1.137 22 R CA 1.674 57.848 56.100 0.124 0.000 0.943 22 R CB -0.889 29.503 30.300 0.153 0.000 0.850 22 R HN 0.524 nan 8.270 nan 0.000 0.433 23 Y N 1.643 121.965 120.300 0.037 0.000 2.181 23 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 23 Y C 1.839 177.688 175.900 -0.084 0.000 1.179 23 Y CA 1.613 59.741 58.100 0.047 0.000 1.179 23 Y CB -0.216 38.394 38.460 0.250 0.000 0.973 23 Y HN -0.002 nan 8.280 nan 0.000 0.519 24 L N -0.252 120.738 121.223 -0.388 0.000 2.270 24 L HA -0.082 4.259 4.340 0.002 0.000 0.210 24 L C 2.074 178.861 176.870 -0.139 0.000 1.104 24 L CA 0.954 55.540 54.840 -0.424 0.000 0.804 24 L CB -0.391 41.238 42.059 -0.716 0.000 0.937 24 L HN 0.173 nan 8.230 nan 0.000 0.450 25 E N 0.091 120.222 120.200 -0.114 0.000 2.515 25 E HA -0.174 4.177 4.350 0.002 0.000 0.201 25 E C 1.108 177.681 176.600 -0.046 0.000 1.071 25 E CA 0.317 56.698 56.400 -0.032 0.000 0.880 25 E CB 0.115 29.823 29.700 0.013 0.000 0.828 25 E HN 0.443 nan 8.360 nan 0.000 0.540 26 D N 0.379 120.718 120.400 -0.102 0.000 2.103 26 D HA -0.067 4.574 4.640 0.002 0.000 0.199 26 D C 1.341 177.550 176.300 -0.150 0.000 0.978 26 D CA 0.920 54.850 54.000 -0.116 0.000 0.829 26 D CB 0.008 40.720 40.800 -0.148 0.000 0.981 26 D HN 0.126 nan 8.370 nan 0.000 0.464 27 N N -1.099 117.468 118.700 -0.221 0.000 2.197 27 N HA 0.038 4.779 4.740 0.002 0.000 0.201 27 N C -0.526 174.625 175.510 -0.598 0.000 1.148 27 N CA 0.091 52.879 53.050 -0.438 0.000 0.883 27 N CB 1.330 39.437 38.487 -0.633 0.000 1.012 27 N HN 0.212 nan 8.380 nan 0.000 0.507 28 Y N 0.111 120.368 120.300 -0.070 0.000 2.615 28 Y HA 0.369 4.921 4.550 0.002 0.000 0.341 28 Y C -0.095 175.791 175.900 -0.024 0.000 1.089 28 Y CA -1.238 56.853 58.100 -0.014 0.000 1.049 28 Y CB 1.104 39.613 38.460 0.081 0.000 1.296 28 Y HN -0.363 nan 8.280 nan 0.000 0.470 29 K N 1.109 121.613 120.400 0.174 0.000 2.201 29 K HA 0.695 5.016 4.320 0.002 0.000 0.278 29 K C -1.752 174.890 176.600 0.069 0.000 1.027 29 K CA -0.303 56.035 56.287 0.086 0.000 0.909 29 K CB 0.838 33.371 32.500 0.054 0.000 1.062 29 K HN 0.501 nan 8.250 nan 0.000 0.465 30 V N 2.982 122.899 119.914 0.005 0.000 2.686 30 V HA 0.775 4.896 4.120 0.002 0.000 0.306 30 V C -0.866 175.136 176.094 -0.153 0.000 1.065 30 V CA -0.926 61.308 62.300 -0.111 0.000 0.894 30 V CB 1.703 33.381 31.823 -0.241 0.000 1.004 30 V HN 0.918 nan 8.190 nan 0.000 0.424 31 A N 3.958 126.652 122.820 -0.209 0.000 2.365 31 A HA 0.919 5.240 4.320 0.002 0.000 0.318 31 A C -1.595 175.829 177.584 -0.266 0.000 1.091 31 A CA -0.483 51.484 52.037 -0.116 0.000 0.763 31 A CB 1.108 20.097 19.000 -0.017 0.000 1.248 31 A HN 0.749 nan 8.150 nan 0.000 0.442 32 Y N 0.591 120.865 120.300 -0.044 0.000 2.377 32 Y HA 0.550 5.101 4.550 0.002 0.000 0.339 32 Y C -0.050 175.835 175.900 -0.026 0.000 1.011 32 Y CA -0.869 57.139 58.100 -0.153 0.000 1.093 32 Y CB 2.257 40.468 38.460 -0.416 0.000 1.201 32 Y HN 0.358 nan 8.280 nan 0.000 0.455 33 V N 3.494 123.478 119.914 0.116 0.000 2.444 33 V HA 0.238 4.359 4.120 0.002 0.000 0.294 33 V C -0.594 175.612 176.094 0.188 0.000 1.022 33 V CA -1.095 61.298 62.300 0.155 0.000 0.850 33 V CB 1.532 33.424 31.823 0.115 0.000 0.992 33 V HN 0.834 nan 8.190 nan 0.000 0.426 34 N N 4.909 123.753 118.700 0.239 0.000 2.437 34 N HA 0.382 5.123 4.740 0.002 0.000 0.259 34 N C 0.070 175.675 175.510 0.159 0.000 0.983 34 N CA -0.522 52.666 53.050 0.230 0.000 0.937 34 N CB 1.307 39.937 38.487 0.239 0.000 1.122 34 N HN 0.664 nan 8.380 nan 0.000 0.499 35 L N 1.676 122.996 121.223 0.161 0.000 2.700 35 L HA 0.226 4.567 4.340 0.002 0.000 0.234 35 L C 0.132 177.165 176.870 0.271 0.000 1.156 35 L CA -0.087 54.883 54.840 0.215 0.000 0.946 35 L CB -0.060 42.172 42.059 0.289 0.000 1.216 35 L HN 0.467 nan 8.230 nan 0.000 0.493 36 D N 0.508 121.023 120.400 0.192 0.000 2.317 36 D HA 0.078 4.719 4.640 0.002 0.000 0.234 36 D C 1.297 177.665 176.300 0.114 0.000 1.112 36 D CA -0.079 54.044 54.000 0.206 0.000 0.840 36 D CB 1.583 42.467 40.800 0.140 0.000 1.078 36 D HN 0.066 nan 8.370 nan 0.000 0.486 37 T N 0.032 114.638 114.554 0.087 0.000 3.148 37 T HA 0.173 4.524 4.350 0.002 0.000 0.253 37 T C 1.263 175.952 174.700 -0.019 0.000 1.134 37 T CA 0.201 62.258 62.100 -0.071 0.000 1.051 37 T CB 0.274 68.953 68.868 -0.314 0.000 0.959 37 T HN 0.326 nan 8.240 nan 0.000 0.525 38 G N 0.352 109.177 108.800 0.043 0.000 3.829 38 G HA2 0.412 4.373 3.960 0.002 0.000 0.279 38 G HA3 0.412 4.373 3.960 0.002 0.000 0.279 38 G C -0.133 174.782 174.900 0.026 0.000 1.008 38 G CA -0.212 44.906 45.100 0.030 0.000 0.840 38 G HN 0.446 nan 8.290 nan 0.000 0.474 39 V N 0.940 120.870 119.914 0.026 0.000 2.614 39 V HA 0.322 4.443 4.120 0.002 0.000 0.291 39 V C 1.399 177.485 176.094 -0.014 0.000 1.049 39 V CA -0.263 62.042 62.300 0.008 0.000 1.038 39 V CB 1.651 33.479 31.823 0.009 0.000 0.980 39 V HN 0.121 nan 8.190 nan 0.000 0.481 40 K N 3.874 124.261 120.400 -0.021 0.000 2.031 40 K HA 0.042 4.363 4.320 0.002 0.000 0.205 40 K C 0.665 177.235 176.600 -0.049 0.000 1.049 40 K CA 1.334 57.603 56.287 -0.030 0.000 0.939 40 K CB 0.222 32.707 32.500 -0.025 0.000 0.717 40 K HN 0.891 nan 8.250 nan 0.000 0.438 41 E N -0.108 120.051 120.200 -0.069 0.000 2.356 41 E HA 0.278 4.630 4.350 0.002 0.000 0.275 41 E C -1.401 175.096 176.600 -0.171 0.000 0.904 41 E CA -0.555 55.783 56.400 -0.103 0.000 0.757 41 E CB 1.487 31.137 29.700 -0.085 0.000 1.232 41 E HN -0.042 nan 8.360 nan 0.000 0.442 42 L N 4.120 125.190 121.223 -0.254 0.000 2.313 42 L HA 0.436 4.778 4.340 0.002 0.000 0.283 42 L C -1.784 174.806 176.870 -0.466 0.000 1.013 42 L CA -1.952 52.590 54.840 -0.498 0.000 0.816 42 L CB 1.934 43.573 42.059 -0.700 0.000 1.236 42 L HN 0.571 nan 8.230 nan 0.000 0.419 43 P HA 0.072 nan 4.420 nan 0.000 0.257 43 P C -0.968 176.211 177.300 -0.202 0.000 1.325 43 P CA 0.400 63.362 63.100 -0.230 0.000 0.850 43 P CB -0.115 31.527 31.700 -0.096 0.000 1.324 44 Y N -2.141 118.019 120.300 -0.234 0.000 2.665 44 Y HA 0.692 5.243 4.550 0.002 0.000 0.336 44 Y C -0.234 175.472 175.900 -0.324 0.000 1.085 44 Y CA -2.369 55.468 58.100 -0.438 0.000 1.096 44 Y CB 0.609 38.521 38.460 -0.912 0.000 1.301 44 Y HN -0.262 nan 8.280 nan 0.000 0.493 45 E N 3.497 123.649 120.200 -0.080 0.000 2.055 45 E HA 0.424 4.775 4.350 0.002 0.000 0.274 45 E C -2.720 173.976 176.600 0.161 0.000 0.949 45 E CA -2.320 54.093 56.400 0.021 0.000 0.775 45 E CB 0.955 30.668 29.700 0.022 0.000 1.097 45 E HN 0.477 nan 8.360 nan 0.000 0.404 46 P HA 0.148 nan 4.420 nan 0.000 0.284 46 P C -0.096 177.329 177.300 0.209 0.000 1.253 46 P CA -0.424 62.853 63.100 0.295 0.000 0.800 46 P CB 1.974 33.840 31.700 0.278 0.000 0.961 47 S N 1.994 117.823 115.700 0.215 0.000 2.357 47 S HA 0.054 4.525 4.470 0.002 0.000 0.221 47 S C 1.139 175.832 174.600 0.155 0.000 1.031 47 S CA 0.789 59.084 58.200 0.158 0.000 0.982 47 S CB -0.256 63.026 63.200 0.136 0.000 0.853 47 S HN 0.457 nan 8.310 nan 0.000 0.458 48 I N 1.705 122.384 120.570 0.182 0.000 2.474 48 I HA 0.404 4.575 4.170 0.002 0.000 0.294 48 I C -1.200 175.038 176.117 0.201 0.000 1.005 48 I CA -0.546 60.879 61.300 0.208 0.000 1.113 48 I CB 1.880 40.020 38.000 0.234 0.000 1.289 48 I HN 0.017 nan 8.210 nan 0.000 0.436 49 D N 5.196 125.713 120.400 0.194 0.000 2.336 49 D HA 0.125 4.766 4.640 0.002 0.000 0.248 49 D C 0.620 177.000 176.300 0.134 0.000 1.326 49 D CA -0.458 53.631 54.000 0.149 0.000 0.973 49 D CB 1.725 42.597 40.800 0.120 0.000 1.255 49 D HN 0.343 nan 8.370 nan 0.000 0.558 50 V N 2.557 122.513 119.914 0.070 0.000 2.982 50 V HA -0.128 3.993 4.120 0.002 0.000 0.265 50 V C 1.828 177.959 176.094 0.062 0.000 1.122 50 V CA 1.112 63.422 62.300 0.018 0.000 1.143 50 V CB -0.714 31.002 31.823 -0.178 0.000 0.726 50 V HN 0.350 nan 8.190 nan 0.000 0.507 51 R N 1.160 121.687 120.500 0.045 0.000 2.189 51 R HA -0.091 4.250 4.340 0.002 0.000 0.218 51 R C 2.277 178.605 176.300 0.047 0.000 1.074 51 R CA 1.441 57.551 56.100 0.016 0.000 0.991 51 R CB -0.342 29.959 30.300 0.003 0.000 0.883 51 R HN 0.850 nan 8.270 nan 0.000 0.457 52 E N 0.111 120.373 120.200 0.102 0.000 2.147 52 E HA -0.256 4.095 4.350 0.002 0.000 0.199 52 E C 1.423 178.127 176.600 0.174 0.000 1.005 52 E CA 1.528 58.006 56.400 0.130 0.000 0.810 52 E CB -0.355 29.445 29.700 0.167 0.000 0.736 52 E HN 0.364 nan 8.360 nan 0.000 0.460 53 F N 0.442 120.415 119.950 0.039 0.000 2.559 53 F HA 0.380 4.908 4.527 0.002 0.000 0.286 53 F C 0.009 175.794 175.800 -0.026 0.000 1.108 53 F CA -0.059 57.959 58.000 0.030 0.000 1.436 53 F CB 1.354 40.416 39.000 0.103 0.000 1.130 53 F HN -0.083 nan 8.300 nan 0.000 0.584 54 V N 0.561 120.371 119.914 -0.174 0.000 2.966 54 V HA 0.441 4.562 4.120 0.002 0.000 0.288 54 V C -1.256 174.721 176.094 -0.194 0.000 1.380 54 V CA 0.095 62.206 62.300 -0.314 0.000 0.966 54 V CB 1.855 33.398 31.823 -0.466 0.000 1.115 54 V HN 0.341 nan 8.190 nan 0.000 0.436 55 T N 2.163 116.612 114.554 -0.176 0.000 2.907 55 T HA 0.587 4.938 4.350 0.002 0.000 0.292 55 T C 0.740 175.362 174.700 -0.131 0.000 1.043 55 T CA -0.107 61.916 62.100 -0.128 0.000 1.003 55 T CB 1.688 70.508 68.868 -0.080 0.000 1.084 55 T HN 0.475 nan 8.240 nan 0.000 0.483 56 V N 1.625 121.479 119.914 -0.100 0.000 2.343 56 V HA -0.145 3.976 4.120 0.002 0.000 0.247 56 V C 2.616 178.677 176.094 -0.055 0.000 1.051 56 V CA 2.163 64.416 62.300 -0.078 0.000 1.036 56 V CB -0.982 30.824 31.823 -0.028 0.000 0.654 56 V HN 0.955 nan 8.190 nan 0.000 0.451 57 E N 0.539 120.715 120.200 -0.040 0.000 2.049 57 E HA -0.279 4.072 4.350 0.002 0.000 0.198 57 E C 2.216 178.800 176.600 -0.026 0.000 1.007 57 E CA 1.845 58.230 56.400 -0.024 0.000 0.809 57 E CB -0.365 29.323 29.700 -0.021 0.000 0.749 57 E HN 0.886 nan 8.360 nan 0.000 0.450 58 E N 1.007 121.181 120.200 -0.045 0.000 2.077 58 E HA -0.228 4.123 4.350 0.002 0.000 0.193 58 E C 2.225 178.807 176.600 -0.031 0.000 0.989 58 E CA 1.542 57.916 56.400 -0.042 0.000 0.800 58 E CB -0.563 29.098 29.700 -0.065 0.000 0.746 58 E HN 0.523 nan 8.360 nan 0.000 0.452 59 I N -1.411 119.124 120.570 -0.058 0.000 3.111 59 I HA -0.036 4.135 4.170 0.002 0.000 0.272 59 I C 2.170 178.335 176.117 0.081 0.000 1.268 59 I CA 0.685 61.962 61.300 -0.037 0.000 1.467 59 I CB -0.073 37.808 38.000 -0.198 0.000 1.087 59 I HN 0.030 nan 8.210 nan 0.000 0.467 60 M N 0.363 119.995 119.600 0.053 0.000 2.296 60 M HA -0.058 4.423 4.480 0.002 0.000 0.265 60 M C 2.318 178.672 176.300 0.091 0.000 1.064 60 M CA 1.411 56.770 55.300 0.099 0.000 1.109 60 M CB -0.286 32.346 32.600 0.053 0.000 1.396 60 M HN 0.266 nan 8.290 nan 0.000 0.430 61 R N 0.684 121.219 120.500 0.059 0.000 2.073 61 R HA -0.140 4.201 4.340 0.002 0.000 0.234 61 R C 1.706 178.037 176.300 0.052 0.000 1.134 61 R CA 1.421 57.546 56.100 0.041 0.000 0.952 61 R CB -0.537 29.775 30.300 0.021 0.000 0.850 61 R HN 0.490 nan 8.270 nan 0.000 0.433 62 E N -0.332 119.923 120.200 0.091 0.000 2.448 62 E HA -0.144 4.207 4.350 0.002 0.000 0.203 62 E C 0.906 177.513 176.600 0.012 0.000 1.046 62 E CA 0.721 57.175 56.400 0.090 0.000 0.871 62 E CB -0.063 29.762 29.700 0.209 0.000 0.790 62 E HN 0.666 nan 8.360 nan 0.000 0.545 63 G N -0.024 108.798 108.800 0.036 0.000 2.163 63 G HA2 -0.256 3.705 3.960 0.002 0.000 0.213 63 G HA3 -0.256 3.705 3.960 0.002 0.000 0.213 63 G C -0.201 174.647 174.900 -0.088 0.000 0.991 63 G CA -0.329 44.741 45.100 -0.050 0.000 0.653 63 G HN 0.224 nan 8.290 nan 0.000 0.518 64 Y N 0.949 121.247 120.300 -0.004 0.000 2.336 64 Y HA 0.474 5.025 4.550 0.002 0.000 0.331 64 Y C 1.632 177.534 175.900 0.003 0.000 1.211 64 Y CA 0.412 58.513 58.100 0.002 0.000 1.346 64 Y CB 0.750 39.212 38.460 0.003 0.000 1.271 64 Y HN 0.244 nan 8.280 nan 0.000 0.538 65 G N 1.805 110.702 108.800 0.162 0.000 2.653 65 G HA2 0.179 4.140 3.960 0.002 0.000 0.265 65 G HA3 0.179 4.140 3.960 0.002 0.000 0.265 65 G C -1.810 173.156 174.900 0.110 0.000 1.237 65 G CA -1.062 44.100 45.100 0.104 0.000 0.946 65 G HN 0.464 nan 8.290 nan 0.000 0.522 66 P HA -0.055 nan 4.420 nan 0.000 0.219 66 P C 1.315 178.649 177.300 0.058 0.000 1.154 66 P CA 0.573 63.706 63.100 0.056 0.000 0.826 66 P CB 0.227 31.952 31.700 0.042 0.000 0.795 67 N N 0.683 119.419 118.700 0.060 0.000 2.021 67 N HA -0.148 4.593 4.740 0.002 0.000 0.198 67 N C 2.170 177.724 175.510 0.073 0.000 1.041 67 N CA 2.149 55.235 53.050 0.060 0.000 0.862 67 N CB -1.489 37.030 38.487 0.053 0.000 1.048 67 N HN 0.194 nan 8.380 nan 0.000 0.427 68 G N 0.101 108.964 108.800 0.106 0.000 2.422 68 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 68 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 68 G C 1.605 176.516 174.900 0.018 0.000 1.146 68 G CA 1.178 46.365 45.100 0.146 0.000 0.769 68 G HN 0.493 nan 8.290 nan 0.000 0.547 69 A N 0.521 123.340 122.820 -0.001 0.000 1.969 69 A HA 0.149 4.470 4.320 0.002 0.000 0.218 69 A C 2.366 179.882 177.584 -0.114 0.000 1.169 69 A CA 0.973 52.915 52.037 -0.158 0.000 0.635 69 A CB -0.250 18.722 19.000 -0.046 0.000 0.810 69 A HN 0.378 nan 8.150 nan 0.000 0.445 70 I N -0.341 120.228 120.570 -0.000 0.000 2.163 70 I HA -0.203 3.968 4.170 0.002 0.000 0.240 70 I C 2.341 178.550 176.117 0.152 0.000 1.081 70 I CA 1.224 62.577 61.300 0.089 0.000 1.353 70 I CB -0.388 37.681 38.000 0.114 0.000 1.054 70 I HN 0.154 nan 8.210 nan 0.000 0.407 71 V N 0.806 120.783 119.914 0.106 0.000 2.295 71 V HA -0.286 3.835 4.120 0.002 0.000 0.246 71 V C 2.507 178.658 176.094 0.095 0.000 1.049 71 V CA 2.224 64.611 62.300 0.144 0.000 1.024 71 V CB -0.773 31.128 31.823 0.130 0.000 0.648 71 V HN 0.439 nan 8.190 nan 0.000 0.447 72 E N 1.491 121.661 120.200 -0.050 0.000 2.110 72 E HA -0.210 4.142 4.350 0.002 0.000 0.193 72 E C 2.290 178.783 176.600 -0.178 0.000 0.988 72 E CA 1.708 58.008 56.400 -0.166 0.000 0.804 72 E CB -0.455 28.929 29.700 -0.527 0.000 0.745 72 E HN 0.725 nan 8.360 nan 0.000 0.458 73 S N -1.029 114.540 115.700 -0.219 0.000 2.399 73 S HA -0.194 4.277 4.470 0.002 0.000 0.231 73 S C 1.798 176.113 174.600 -0.475 0.000 1.022 73 S CA 1.146 59.136 58.200 -0.351 0.000 0.983 73 S CB -0.694 62.257 63.200 -0.415 0.000 0.803 73 S HN 0.439 nan 8.310 nan 0.000 0.480 74 Y N 1.682 121.839 120.300 -0.238 0.000 2.517 74 Y HA 0.220 4.772 4.550 0.003 0.000 0.281 74 Y C 1.969 177.736 175.900 -0.221 0.000 1.125 74 Y CA 0.331 58.166 58.100 -0.441 0.000 1.283 74 Y CB -0.090 37.888 38.460 -0.803 0.000 1.042 74 Y HN 0.244 nan 8.280 nan 0.000 0.547 75 D N -0.053 120.428 120.400 0.135 0.000 2.162 75 D HA -0.065 4.576 4.640 0.002 0.000 0.203 75 D C 1.957 178.341 176.300 0.141 0.000 0.967 75 D CA 0.935 55.084 54.000 0.249 0.000 0.840 75 D CB -0.074 40.837 40.800 0.187 0.000 0.972 75 D HN 0.309 nan 8.370 nan 0.000 0.482 76 R N -0.039 120.495 120.500 0.057 0.000 2.115 76 R HA -0.011 4.330 4.340 0.002 0.000 0.226 76 R C 1.938 178.443 176.300 0.342 0.000 1.100 76 R CA 0.243 56.425 56.100 0.137 0.000 0.980 76 R CB -0.084 30.198 30.300 -0.030 0.000 0.875 76 R HN 0.092 nan 8.270 nan 0.000 0.445 77 L N 0.488 121.774 121.223 0.105 0.000 2.083 77 L HA -0.111 4.230 4.340 0.002 0.000 0.209 77 L C 2.179 179.046 176.870 -0.005 0.000 1.083 77 L CA 1.603 56.376 54.840 -0.112 0.000 0.752 77 L CB -0.576 40.949 42.059 -0.891 0.000 0.899 77 L HN 0.195 nan 8.230 nan 0.000 0.433 78 M N -0.703 118.987 119.600 0.151 0.000 2.267 78 M HA -0.210 4.271 4.480 0.002 0.000 0.263 78 M C 1.975 178.449 176.300 0.290 0.000 1.063 78 M CA 1.211 56.736 55.300 0.375 0.000 1.090 78 M CB -0.895 31.893 32.600 0.314 0.000 1.392 78 M HN 0.368 nan 8.290 nan 0.000 0.422 79 E N -0.329 119.995 120.200 0.207 0.000 2.265 79 E HA -0.150 4.201 4.350 0.002 0.000 0.196 79 E C 1.007 177.657 176.600 0.084 0.000 0.996 79 E CA 0.699 57.191 56.400 0.154 0.000 0.832 79 E CB 0.036 29.849 29.700 0.188 0.000 0.756 79 E HN 0.405 nan 8.360 nan 0.000 0.491 80 K N -0.044 120.396 120.400 0.067 0.000 2.537 80 K HA 0.083 4.404 4.320 0.002 0.000 0.206 80 K C 0.716 177.462 176.600 0.244 0.000 1.041 80 K CA -0.285 55.985 56.287 -0.028 0.000 1.090 80 K CB 0.271 32.536 32.500 -0.392 0.000 0.833 80 K HN 0.043 nan 8.250 nan 0.000 0.493 81 F N 2.944 123.051 119.950 0.262 0.000 2.046 81 F HA -0.278 4.250 4.527 0.001 0.000 0.297 81 F C 1.999 177.921 175.800 0.203 0.000 1.123 81 F CA 1.834 60.053 58.000 0.365 0.000 1.199 81 F CB -0.209 38.958 39.000 0.277 0.000 0.972 81 F HN 0.183 nan 8.300 nan 0.000 0.474 82 N N 0.391 119.094 118.700 0.005 0.000 2.120 82 N HA -0.264 4.477 4.740 0.002 0.000 0.188 82 N C 2.065 177.477 175.510 -0.162 0.000 1.024 82 N CA 1.545 54.506 53.050 -0.150 0.000 0.852 82 N CB -0.453 38.046 38.487 0.020 0.000 1.003 82 N HN 0.636 nan 8.380 nan 0.000 0.424 83 E N -0.437 119.683 120.200 -0.133 0.000 2.058 83 E HA -0.227 4.124 4.350 0.002 0.000 0.194 83 E C 1.627 178.087 176.600 -0.233 0.000 0.997 83 E CA 1.258 57.531 56.400 -0.212 0.000 0.801 83 E CB -0.179 29.334 29.700 -0.313 0.000 0.746 83 E HN 0.441 nan 8.360 nan 0.000 0.450 84 Y N 0.329 120.585 120.300 -0.073 0.000 2.242 84 Y HA -0.175 4.376 4.550 0.002 0.000 0.291 84 Y C 2.257 178.081 175.900 -0.127 0.000 1.137 84 Y CA 1.165 59.244 58.100 -0.035 0.000 1.181 84 Y CB -0.528 38.010 38.460 0.131 0.000 0.989 84 Y HN 0.181 nan 8.280 nan 0.000 0.527 85 L N 0.535 121.668 121.223 -0.151 0.000 1.989 85 L HA -0.246 4.095 4.340 0.002 0.000 0.211 85 L C 1.867 178.662 176.870 -0.125 0.000 1.071 85 L CA 1.946 56.639 54.840 -0.244 0.000 0.749 85 L CB -0.922 40.833 42.059 -0.506 0.000 0.890 85 L HN 0.098 nan 8.230 nan 0.000 0.431 86 N N 0.127 118.755 118.700 -0.120 0.000 2.120 86 N HA -0.192 4.549 4.740 0.002 0.000 0.188 86 N C 1.768 177.252 175.510 -0.043 0.000 1.024 86 N CA 1.476 54.482 53.050 -0.074 0.000 0.852 86 N CB -0.281 38.163 38.487 -0.072 0.000 1.003 86 N HN 0.437 nan 8.380 nan 0.000 0.424 87 K N 0.447 120.825 120.400 -0.036 0.000 2.113 87 K HA -0.072 4.249 4.320 0.002 0.000 0.208 87 K C 1.939 178.557 176.600 0.029 0.000 1.047 87 K CA 0.975 57.263 56.287 0.003 0.000 0.928 87 K CB -0.103 32.415 32.500 0.029 0.000 0.716 87 K HN 0.216 nan 8.250 nan 0.000 0.446 88 I N 0.498 121.086 120.570 0.031 0.000 2.400 88 I HA -0.195 3.976 4.170 0.002 0.000 0.248 88 I C 2.027 178.149 176.117 0.009 0.000 1.109 88 I CA 0.633 61.953 61.300 0.033 0.000 1.425 88 I CB -0.061 37.960 38.000 0.034 0.000 1.094 88 I HN 0.088 nan 8.210 nan 0.000 0.425 89 L N 0.731 121.948 121.223 -0.010 0.000 2.079 89 L HA -0.234 4.108 4.340 0.002 0.000 0.210 89 L C 2.775 179.640 176.870 -0.009 0.000 1.081 89 L CA 1.468 56.300 54.840 -0.013 0.000 0.752 89 L CB -0.569 41.475 42.059 -0.026 0.000 0.896 89 L HN 0.311 nan 8.230 nan 0.000 0.433 90 R N 0.626 121.121 120.500 -0.008 0.000 2.073 90 R HA -0.112 4.229 4.340 0.002 0.000 0.229 90 R C 2.289 178.589 176.300 -0.001 0.000 1.120 90 R CA 0.989 57.086 56.100 -0.006 0.000 0.967 90 R CB -0.238 30.058 30.300 -0.006 0.000 0.862 90 R HN 0.280 nan 8.270 nan 0.000 0.436 91 L N 1.077 122.304 121.223 0.007 0.000 2.042 91 L HA -0.169 4.172 4.340 0.002 0.000 0.210 91 L C 2.705 179.570 176.870 -0.007 0.000 1.076 91 L CA 1.626 56.471 54.840 0.009 0.000 0.749 91 L CB -0.547 41.526 42.059 0.023 0.000 0.893 91 L HN 0.437 nan 8.230 nan 0.000 0.432 92 E N 0.150 120.343 120.200 -0.012 0.000 2.268 92 E HA -0.176 4.175 4.350 0.002 0.000 0.195 92 E C 1.830 178.409 176.600 -0.036 0.000 0.995 92 E CA 0.676 57.058 56.400 -0.031 0.000 0.836 92 E CB 0.326 30.015 29.700 -0.019 0.000 0.763 92 E HN 0.374 nan 8.360 nan 0.000 0.491 93 K N 0.365 120.752 120.400 -0.022 0.000 2.186 93 K HA -0.091 4.230 4.320 0.002 0.000 0.202 93 K C 1.491 178.080 176.600 -0.020 0.000 1.052 93 K CA 0.925 57.200 56.287 -0.020 0.000 0.965 93 K CB -0.101 32.391 32.500 -0.013 0.000 0.746 93 K HN 0.324 nan 8.250 nan 0.000 0.457 94 E N 0.919 121.111 120.200 -0.014 0.000 2.444 94 E HA 0.133 4.484 4.350 0.002 0.000 0.191 94 E C -0.093 176.502 176.600 -0.009 0.000 1.041 94 E CA -0.149 56.246 56.400 -0.008 0.000 0.883 94 E CB 0.053 29.754 29.700 0.001 0.000 1.024 94 E HN 0.080 nan 8.360 nan 0.000 0.470 95 N N 0.330 119.016 118.700 -0.024 0.000 2.416 95 N HA 0.092 4.833 4.740 0.002 0.000 0.276 95 N C -0.416 175.059 175.510 -0.057 0.000 1.261 95 N CA -0.570 52.466 53.050 -0.024 0.000 0.790 95 N CB 2.012 40.483 38.487 -0.026 0.000 1.554 95 N HN -0.086 nan 8.380 nan 0.000 0.481 96 D N -0.005 120.379 120.400 -0.026 0.000 2.137 96 D HA -0.011 4.630 4.640 0.002 0.000 0.202 96 D C -0.343 175.756 176.300 -0.334 0.000 0.970 96 D CA 1.605 55.549 54.000 -0.093 0.000 0.837 96 D CB 0.436 41.329 40.800 0.155 0.000 0.981 96 D HN 0.405 nan 8.370 nan 0.000 0.475 97 Y N -0.170 120.023 120.300 -0.178 0.000 2.406 97 Y HA 0.322 4.873 4.550 0.001 0.000 0.340 97 Y C -0.472 175.312 175.900 -0.192 0.000 0.975 97 Y CA -0.790 57.178 58.100 -0.221 0.000 1.056 97 Y CB 2.332 40.618 38.460 -0.290 0.000 1.210 97 Y HN -0.398 nan 8.280 nan 0.000 0.448 98 V N 5.822 125.727 119.914 -0.014 0.000 2.334 98 V HA 0.357 4.478 4.120 0.002 0.000 0.281 98 V C -0.406 175.694 176.094 0.011 0.000 1.016 98 V CA -0.737 61.545 62.300 -0.030 0.000 0.832 98 V CB 0.922 32.736 31.823 -0.015 0.000 0.999 98 V HN 0.562 nan 8.190 nan 0.000 0.439 99 L N 6.420 127.611 121.223 -0.055 0.000 2.264 99 L HA 0.590 4.931 4.340 0.002 0.000 0.289 99 L C -0.406 176.499 176.870 0.059 0.000 1.044 99 L CA -0.275 54.595 54.840 0.050 0.000 0.807 99 L CB 1.263 43.304 42.059 -0.029 0.000 1.192 99 L HN 0.461 nan 8.230 nan 0.000 0.425 100 I N 2.452 123.100 120.570 0.131 0.000 2.339 100 I HA 0.238 4.409 4.170 0.002 0.000 0.290 100 I C -0.491 175.703 176.117 0.128 0.000 0.994 100 I CA -0.452 60.906 61.300 0.096 0.000 1.191 100 I CB 1.843 39.877 38.000 0.057 0.000 1.343 100 I HN 0.492 nan 8.210 nan 0.000 0.458 101 D N 5.286 125.749 120.400 0.105 0.000 2.274 101 D HA 0.285 4.926 4.640 0.002 0.000 0.239 101 D C -0.027 176.284 176.300 0.019 0.000 1.104 101 D CA 0.016 54.081 54.000 0.107 0.000 0.840 101 D CB 1.296 42.218 40.800 0.203 0.000 1.100 101 D HN 0.619 nan 8.370 nan 0.000 0.477 102 T N 0.694 115.188 114.554 -0.099 0.000 2.923 102 T HA 0.640 4.991 4.350 0.002 0.000 0.281 102 T C -2.567 172.092 174.700 -0.069 0.000 0.995 102 T CA -2.270 59.667 62.100 -0.272 0.000 0.985 102 T CB 1.337 69.706 68.868 -0.831 0.000 1.114 102 T HN 0.045 nan 8.240 nan 0.000 0.548 103 P HA 0.150 nan 4.420 nan 0.000 0.261 103 P C 1.247 178.590 177.300 0.072 0.000 1.183 103 P CA 0.146 63.301 63.100 0.092 0.000 0.761 103 P CB 0.056 31.787 31.700 0.052 0.000 0.785 104 G N 3.105 111.955 108.800 0.083 0.000 2.516 104 G HA2 -0.209 3.752 3.960 0.002 0.000 0.221 104 G HA3 -0.209 3.752 3.960 0.002 0.000 0.221 104 G C 0.377 175.327 174.900 0.083 0.000 1.107 104 G CA 0.516 45.660 45.100 0.074 0.000 0.747 104 G HN 0.492 nan 8.290 nan 0.000 0.567 105 Q N 0.493 120.347 119.800 0.089 0.000 2.569 105 Q HA 0.289 4.630 4.340 0.002 0.000 0.226 105 Q C 1.600 177.679 176.000 0.132 0.000 1.136 105 Q CA -0.324 55.537 55.803 0.097 0.000 0.947 105 Q CB 0.859 29.644 28.738 0.079 0.000 1.218 105 Q HN 0.693 nan 8.270 nan 0.000 0.547 106 M N -0.243 119.464 119.600 0.179 0.000 2.435 106 M HA -0.170 4.311 4.480 0.002 0.000 0.262 106 M C 1.446 177.941 176.300 0.325 0.000 1.065 106 M CA 1.712 57.166 55.300 0.257 0.000 1.076 106 M CB -0.409 32.377 32.600 0.309 0.000 1.403 106 M HN 0.389 nan 8.290 nan 0.000 0.454 107 E N 0.967 121.360 120.200 0.321 0.000 2.208 107 E HA -0.111 4.240 4.350 0.002 0.000 0.193 107 E C 1.320 178.143 176.600 0.372 0.000 0.988 107 E CA 1.602 58.289 56.400 0.479 0.000 0.828 107 E CB -0.641 29.253 29.700 0.322 0.000 0.763 107 E HN 0.484 nan 8.360 nan 0.000 0.478 108 T N 0.298 114.954 114.554 0.170 0.000 2.977 108 T HA -0.090 4.261 4.350 0.002 0.000 0.271 108 T C 0.874 175.578 174.700 0.008 0.000 1.105 108 T CA 1.002 63.096 62.100 -0.010 0.000 1.116 108 T CB -0.262 68.458 68.868 -0.246 0.000 0.878 108 T HN 0.219 nan 8.240 nan 0.000 0.509 109 F N 0.149 120.089 119.950 -0.016 0.000 2.500 109 F HA 0.404 4.931 4.527 0.001 0.000 0.285 109 F C 1.647 177.450 175.800 0.005 0.000 1.088 109 F CA 0.061 58.059 58.000 -0.004 0.000 1.432 109 F CB 0.007 39.016 39.000 0.014 0.000 1.131 109 F HN -0.000 nan 8.300 nan 0.000 0.582 110 L N -1.306 119.964 121.223 0.077 0.000 2.179 110 L HA -0.109 4.232 4.340 0.002 0.000 0.208 110 L C 1.673 178.276 176.870 -0.446 0.000 1.096 110 L CA 1.180 55.883 54.840 -0.229 0.000 0.779 110 L CB -0.335 41.577 42.059 -0.244 0.000 0.922 110 L HN 0.117 nan 8.230 nan 0.000 0.443 111 F N -2.790 117.152 119.950 -0.014 0.000 2.419 111 F HA 0.091 4.619 4.527 0.002 0.000 0.283 111 F C 1.616 177.411 175.800 -0.008 0.000 1.044 111 F CA -0.242 57.751 58.000 -0.010 0.000 1.376 111 F CB -0.242 38.773 39.000 0.024 0.000 1.131 111 F HN -0.054 nan 8.300 nan 0.000 0.585 112 H N 2.275 121.411 119.070 0.110 0.000 2.897 112 H HA -0.019 4.538 4.556 0.002 0.000 0.347 112 H C 1.193 176.526 175.328 0.008 0.000 1.068 112 H CA 0.564 56.653 56.048 0.069 0.000 1.426 112 H CB 0.820 30.628 29.762 0.076 0.000 1.410 112 H HN 0.338 nan 8.280 nan 0.000 0.597 113 E N 3.326 123.370 120.200 -0.260 0.000 2.086 113 E HA -0.277 4.075 4.350 0.002 0.000 0.205 113 E C 1.726 178.391 176.600 0.109 0.000 1.027 113 E CA 1.811 58.135 56.400 -0.128 0.000 0.830 113 E CB -0.186 29.371 29.700 -0.238 0.000 0.751 113 E HN 0.644 nan 8.360 nan 0.000 0.456 114 F N 0.686 120.873 119.950 0.395 0.000 2.091 114 F HA -0.207 4.321 4.527 0.002 0.000 0.299 114 F C 2.139 178.051 175.800 0.185 0.000 1.103 114 F CA 2.109 60.308 58.000 0.332 0.000 1.228 114 F CB -0.668 38.572 39.000 0.401 0.000 0.984 114 F HN 0.005 nan 8.300 nan 0.000 0.477 115 G N -0.815 107.981 108.800 -0.007 0.000 2.394 115 G HA2 -0.131 3.830 3.960 0.002 0.000 0.215 115 G HA3 -0.131 3.830 3.960 0.002 0.000 0.215 115 G C 1.704 176.166 174.900 -0.729 0.000 1.165 115 G CA 0.889 45.636 45.100 -0.588 0.000 0.784 115 G HN 0.331 nan 8.290 nan 0.000 0.535 116 V N 0.528 120.167 119.914 -0.458 0.000 2.453 116 V HA -0.082 4.040 4.120 0.002 0.000 0.247 116 V C 2.876 178.837 176.094 -0.221 0.000 1.048 116 V CA 1.631 63.717 62.300 -0.357 0.000 1.049 116 V CB -0.367 31.292 31.823 -0.273 0.000 0.672 116 V HN 0.284 nan 8.190 nan 0.000 0.457 117 R N -0.830 119.574 120.500 -0.159 0.000 2.093 117 R HA -0.011 4.330 4.340 0.002 0.000 0.224 117 R C 2.190 178.572 176.300 0.136 0.000 1.101 117 R CA 0.781 56.844 56.100 -0.062 0.000 0.979 117 R CB -0.377 29.762 30.300 -0.268 0.000 0.877 117 R HN 0.304 nan 8.270 nan 0.000 0.441 118 L N 0.666 121.957 121.223 0.113 0.000 2.042 118 L HA -0.164 4.178 4.340 0.002 0.000 0.210 118 L C 2.175 179.029 176.870 -0.026 0.000 1.076 118 L CA 1.744 56.592 54.840 0.013 0.000 0.749 118 L CB -0.207 41.738 42.059 -0.189 0.000 0.893 118 L HN 0.164 nan 8.230 nan 0.000 0.432 119 M N -1.336 118.222 119.600 -0.069 0.000 2.254 119 M HA -0.142 4.339 4.480 0.002 0.000 0.265 119 M C 2.021 178.277 176.300 -0.074 0.000 1.066 119 M CA 1.239 56.505 55.300 -0.056 0.000 1.123 119 M CB -0.895 31.652 32.600 -0.088 0.000 1.388 119 M HN 0.312 nan 8.290 nan 0.000 0.425 120 E N 0.134 120.286 120.200 -0.081 0.000 2.409 120 E HA -0.143 4.208 4.350 0.002 0.000 0.198 120 E C 0.924 177.485 176.600 -0.066 0.000 1.024 120 E CA 0.768 57.118 56.400 -0.084 0.000 0.861 120 E CB -0.185 29.469 29.700 -0.077 0.000 0.788 120 E HN 0.599 nan 8.360 nan 0.000 0.521 121 N N -0.574 118.107 118.700 -0.033 0.000 2.205 121 N HA 0.138 4.879 4.740 0.002 0.000 0.201 121 N C -0.455 175.026 175.510 -0.049 0.000 1.128 121 N CA -0.120 52.913 53.050 -0.027 0.000 0.867 121 N CB 0.695 39.198 38.487 0.026 0.000 0.996 121 N HN -0.059 nan 8.380 nan 0.000 0.503 122 L N 1.284 122.477 121.223 -0.050 0.000 2.357 122 L HA 0.451 4.792 4.340 0.002 0.000 0.273 122 L C -2.156 174.684 176.870 -0.051 0.000 1.080 122 L CA -2.007 52.814 54.840 -0.031 0.000 0.803 122 L CB 0.681 42.740 42.059 -0.000 0.000 1.174 122 L HN -0.184 nan 8.230 nan 0.000 0.443 123 P HA 0.121 nan 4.420 nan 0.000 0.273 123 P C -1.014 176.360 177.300 0.123 0.000 1.319 123 P CA -0.167 62.945 63.100 0.020 0.000 0.885 123 P CB -0.098 31.669 31.700 0.111 0.000 1.015 124 Y N 1.324 121.613 120.300 -0.018 0.000 3.491 124 Y HA -0.192 4.359 4.550 0.000 0.000 0.215 124 Y C -1.432 174.434 175.900 -0.056 0.000 1.219 124 Y CA -0.054 57.999 58.100 -0.079 0.000 1.485 124 Y CB -2.304 36.022 38.460 -0.223 0.000 1.450 124 Y HN 0.391 nan 8.280 nan 0.000 0.603 125 P HA 0.240 nan 4.420 nan 0.000 0.272 125 P C -0.080 177.167 177.300 -0.089 0.000 1.223 125 P CA -0.279 62.877 63.100 0.093 0.000 0.784 125 P CB 1.601 33.337 31.700 0.061 0.000 0.923 126 L N 3.180 124.306 121.223 -0.162 0.000 2.309 126 L HA 0.410 4.752 4.340 0.002 0.000 0.282 126 L C -0.761 175.953 176.870 -0.260 0.000 1.036 126 L CA -0.592 54.013 54.840 -0.391 0.000 0.806 126 L CB 1.564 43.349 42.059 -0.457 0.000 1.220 126 L HN 0.076 nan 8.230 nan 0.000 0.429 127 V N 5.432 125.193 119.914 -0.255 0.000 2.459 127 V HA 0.484 4.605 4.120 0.002 0.000 0.295 127 V C -0.561 175.385 176.094 -0.246 0.000 1.029 127 V CA -0.658 61.513 62.300 -0.215 0.000 0.874 127 V CB 1.905 33.657 31.823 -0.120 0.000 0.985 127 V HN 0.533 nan 8.190 nan 0.000 0.438 128 V N 5.317 125.034 119.914 -0.328 0.000 2.357 128 V HA 0.316 4.437 4.120 0.002 0.000 0.284 128 V C -0.785 175.250 176.094 -0.099 0.000 1.018 128 V CA -0.785 61.340 62.300 -0.291 0.000 0.841 128 V CB 1.218 32.730 31.823 -0.519 0.000 0.991 128 V HN 0.770 nan 8.190 nan 0.000 0.437 129 Y N 6.611 126.832 120.300 -0.131 0.000 2.404 129 Y HA 0.551 5.103 4.550 0.003 0.000 0.344 129 Y C -0.182 175.702 175.900 -0.026 0.000 0.970 129 Y CA -1.264 56.808 58.100 -0.046 0.000 1.180 129 Y CB 0.569 39.015 38.460 -0.022 0.000 1.138 129 Y HN 0.463 nan 8.280 nan 0.000 0.510 130 I N 5.400 125.654 120.570 -0.527 0.000 2.395 130 I HA 0.250 4.421 4.170 0.002 0.000 0.289 130 I C 0.090 175.782 176.117 -0.708 0.000 1.023 130 I CA -0.217 60.805 61.300 -0.464 0.000 1.350 130 I CB 0.969 38.868 38.000 -0.169 0.000 1.409 130 I HN 0.596 nan 8.210 nan 0.000 0.507 131 S N 4.379 119.790 115.700 -0.482 0.000 2.513 131 S HA 0.243 4.714 4.470 0.002 0.000 0.299 131 S C -0.460 174.051 174.600 -0.148 0.000 1.087 131 S CA -0.727 57.288 58.200 -0.307 0.000 1.012 131 S CB 2.071 65.150 63.200 -0.201 0.000 1.044 131 S HN 0.552 nan 8.310 nan 0.000 0.485 132 D N 2.165 122.514 120.400 -0.086 0.000 2.425 132 D HA 0.132 4.774 4.640 0.002 0.000 0.247 132 D C -1.616 174.652 176.300 -0.054 0.000 1.147 132 D CA -1.567 52.403 54.000 -0.049 0.000 0.879 132 D CB 1.318 42.104 40.800 -0.024 0.000 1.179 132 D HN 0.099 nan 8.370 nan 0.000 0.456 133 P HA -0.125 nan 4.420 nan 0.000 0.216 133 P C 1.066 178.343 177.300 -0.037 0.000 1.150 133 P CA 0.680 63.734 63.100 -0.078 0.000 0.837 133 P CB 0.273 31.982 31.700 0.013 0.000 0.786 134 E N 0.041 120.243 120.200 0.005 0.000 2.333 134 E HA -0.168 4.183 4.350 0.002 0.000 0.198 134 E C 1.680 178.276 176.600 -0.007 0.000 1.007 134 E CA 0.861 57.273 56.400 0.019 0.000 0.845 134 E CB -0.397 29.314 29.700 0.018 0.000 0.766 134 E HN 0.317 nan 8.360 nan 0.000 0.507 135 I N -1.835 118.718 120.570 -0.030 0.000 3.001 135 I HA -0.050 4.122 4.170 0.002 0.000 0.268 135 I C 0.779 176.843 176.117 -0.089 0.000 1.267 135 I CA 0.699 61.974 61.300 -0.042 0.000 1.472 135 I CB -0.045 37.954 38.000 -0.002 0.000 1.089 135 I HN -0.148 nan 8.210 nan 0.000 0.468 136 L N 1.871 123.024 121.223 -0.118 0.000 2.315 136 L HA 0.375 4.716 4.340 0.002 0.000 0.278 136 L C 0.660 177.517 176.870 -0.022 0.000 1.088 136 L CA 0.016 54.713 54.840 -0.239 0.000 0.899 136 L CB 0.432 42.219 42.059 -0.454 0.000 1.277 136 L HN 0.168 nan 8.230 nan 0.000 0.431 137 K N 1.983 122.350 120.400 -0.056 0.000 2.529 137 K HA 0.199 4.520 4.320 0.002 0.000 0.215 137 K C -0.557 176.063 176.600 0.033 0.000 1.286 137 K CA 0.004 56.308 56.287 0.029 0.000 0.997 137 K CB 0.937 33.440 32.500 0.006 0.000 1.063 137 K HN 0.397 nan 8.250 nan 0.000 0.590 138 K N -1.210 119.187 120.400 -0.005 0.000 2.562 138 K HA 0.283 4.604 4.320 0.002 0.000 0.267 138 K C -2.954 173.648 176.600 0.003 0.000 0.938 138 K CA -1.751 54.538 56.287 0.003 0.000 0.840 138 K CB 1.794 34.287 32.500 -0.011 0.000 1.390 138 K HN -0.353 nan 8.250 nan 0.000 0.428 139 P HA -0.157 nan 4.420 nan 0.000 0.223 139 P C 0.214 177.555 177.300 0.069 0.000 1.144 139 P CA 1.088 64.130 63.100 -0.096 0.000 0.783 139 P CB 0.072 31.721 31.700 -0.084 0.000 0.771 140 N N -0.261 118.467 118.700 0.046 0.000 2.106 140 N HA -0.126 4.615 4.740 0.002 0.000 0.188 140 N C 1.247 176.810 175.510 0.089 0.000 1.029 140 N CA 1.231 54.318 53.050 0.061 0.000 0.848 140 N CB -1.099 37.393 38.487 0.009 0.000 1.007 140 N HN 0.152 nan 8.380 nan 0.000 0.423 141 D N 0.205 120.604 120.400 -0.001 0.000 2.203 141 D HA -0.172 4.469 4.640 0.002 0.000 0.199 141 D C 1.784 178.093 176.300 0.015 0.000 0.997 141 D CA 1.050 55.026 54.000 -0.040 0.000 0.863 141 D CB -0.419 40.245 40.800 -0.226 0.000 0.928 141 D HN 0.403 nan 8.370 nan 0.000 0.458 142 Y N 0.159 120.454 120.300 -0.009 0.000 2.184 142 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 142 Y C 2.790 178.759 175.900 0.115 0.000 1.129 142 Y CA 0.814 58.874 58.100 -0.067 0.000 1.144 142 Y CB -0.708 37.535 38.460 -0.360 0.000 0.995 142 Y HN 0.103 nan 8.280 nan 0.000 0.513 143 C N -0.008 119.463 119.300 0.284 0.000 2.450 143 C HA -0.160 4.302 4.460 0.002 0.000 0.279 143 C C 2.673 177.849 174.990 0.308 0.000 1.335 143 C CA 0.267 59.451 59.018 0.277 0.000 1.749 143 C CB -1.734 26.136 27.740 0.217 0.000 1.963 143 C HN 0.578 nan 8.230 nan 0.000 0.501 144 F N 1.916 121.959 119.950 0.155 0.000 2.011 144 F HA -0.147 4.380 4.527 0.001 0.000 0.296 144 F C 2.175 178.124 175.800 0.247 0.000 1.144 144 F CA 2.668 60.763 58.000 0.158 0.000 1.185 144 F CB -1.080 37.962 39.000 0.069 0.000 0.961 144 F HN 0.103 nan 8.300 nan 0.000 0.485 145 V N 1.305 121.280 119.914 0.101 0.000 2.278 145 V HA -0.389 3.732 4.120 0.002 0.000 0.251 145 V C 2.684 178.889 176.094 0.184 0.000 1.062 145 V CA 2.542 64.908 62.300 0.110 0.000 1.038 145 V CB -0.818 31.193 31.823 0.313 0.000 0.646 145 V HN 0.375 nan 8.190 nan 0.000 0.447 146 R N -1.656 119.005 120.500 0.268 0.000 2.096 146 R HA -0.155 4.186 4.340 0.002 0.000 0.235 146 R C 2.224 178.606 176.300 0.136 0.000 1.127 146 R CA 1.885 58.126 56.100 0.236 0.000 0.968 146 R CB -0.400 30.085 30.300 0.308 0.000 0.861 146 R HN 0.532 nan 8.270 nan 0.000 0.440 147 F N 0.092 120.050 119.950 0.014 0.000 2.163 147 F HA -0.177 4.340 4.527 -0.017 0.000 0.297 147 F C 1.990 177.718 175.800 -0.120 0.000 1.094 147 F CA 1.088 59.067 58.000 -0.035 0.000 1.290 147 F CB -0.284 38.719 39.000 0.004 0.000 1.017 147 F HN -0.097 nan 8.300 nan 0.000 0.483 148 F N 0.805 120.637 119.950 -0.198 0.000 2.095 148 F HA -0.217 4.311 4.527 0.001 0.000 0.298 148 F C 2.394 177.910 175.800 -0.474 0.000 1.104 148 F CA 1.544 59.309 58.000 -0.392 0.000 1.232 148 F CB -1.012 37.609 39.000 -0.632 0.000 0.987 148 F HN -0.019 nan 8.300 nan 0.000 0.475 149 A N 0.100 122.675 122.820 -0.408 0.000 1.948 149 A HA -0.230 4.091 4.320 0.002 0.000 0.220 149 A C 2.115 179.468 177.584 -0.386 0.000 1.177 149 A CA 1.858 53.661 52.037 -0.390 0.000 0.636 149 A CB -1.288 17.657 19.000 -0.092 0.000 0.815 149 A HN 0.481 nan 8.150 nan 0.000 0.449 150 L N -0.682 120.304 121.223 -0.395 0.000 2.083 150 L HA -0.062 4.280 4.340 0.002 0.000 0.209 150 L C 2.213 178.794 176.870 -0.483 0.000 1.083 150 L CA 1.744 56.317 54.840 -0.444 0.000 0.752 150 L CB -0.707 40.989 42.059 -0.605 0.000 0.899 150 L HN 0.435 nan 8.230 nan 0.000 0.433 151 L N -1.284 119.597 121.223 -0.569 0.000 2.056 151 L HA -0.194 4.147 4.340 0.002 0.000 0.207 151 L C 2.450 179.010 176.870 -0.517 0.000 1.078 151 L CA 1.249 55.782 54.840 -0.512 0.000 0.749 151 L CB -0.132 41.618 42.059 -0.514 0.000 0.901 151 L HN 0.244 nan 8.230 nan 0.000 0.433 152 I N -0.308 119.877 120.570 -0.642 0.000 2.264 152 I HA -0.347 3.825 4.170 0.002 0.000 0.248 152 I C 2.279 178.201 176.117 -0.324 0.000 1.111 152 I CA 1.460 62.468 61.300 -0.488 0.000 1.382 152 I CB -0.431 37.292 38.000 -0.462 0.000 1.060 152 I HN 0.379 nan 8.210 nan 0.000 0.418 153 D N 0.865 121.080 120.400 -0.309 0.000 2.104 153 D HA -0.183 4.459 4.640 0.002 0.000 0.194 153 D C 2.165 178.340 176.300 -0.209 0.000 0.994 153 D CA 1.669 55.532 54.000 -0.228 0.000 0.830 153 D CB 0.019 40.690 40.800 -0.216 0.000 0.959 153 D HN 0.112 nan 8.370 nan 0.000 0.452 154 L N 0.676 121.759 121.223 -0.233 0.000 1.955 154 L HA -0.167 4.174 4.340 0.002 0.000 0.213 154 L C 2.735 179.481 176.870 -0.207 0.000 1.072 154 L CA 1.452 56.172 54.840 -0.201 0.000 0.755 154 L CB -0.965 40.972 42.059 -0.203 0.000 0.888 154 L HN -0.012 nan 8.230 nan 0.000 0.432 155 R N -0.086 120.262 120.500 -0.254 0.000 2.117 155 R HA -0.137 4.204 4.340 0.002 0.000 0.243 155 R C 1.879 178.035 176.300 -0.241 0.000 1.143 155 R CA 1.757 57.695 56.100 -0.271 0.000 0.968 155 R CB -0.526 29.558 30.300 -0.360 0.000 0.863 155 R HN 0.403 nan 8.270 nan 0.000 0.444 156 L N -1.716 119.378 121.223 -0.215 0.000 2.556 156 L HA 0.350 4.691 4.340 0.002 0.000 0.226 156 L C 0.847 177.630 176.870 -0.146 0.000 1.089 156 L CA 0.182 54.916 54.840 -0.178 0.000 0.864 156 L CB -0.059 41.926 42.059 -0.124 0.000 1.067 156 L HN 0.422 nan 8.230 nan 0.000 0.477 157 G N 1.657 110.368 108.800 -0.149 0.000 2.367 157 G HA2 -0.042 3.920 3.960 0.002 0.000 0.295 157 G HA3 -0.042 3.920 3.960 0.002 0.000 0.295 157 G C -0.054 174.781 174.900 -0.109 0.000 1.019 157 G CA 0.332 45.356 45.100 -0.127 0.000 1.224 157 G HN 0.611 nan 8.290 nan 0.000 0.510 158 A N 0.003 122.761 122.820 -0.103 0.000 2.566 158 A HA 0.952 5.273 4.320 0.002 0.000 0.297 158 A C 0.183 177.706 177.584 -0.102 0.000 1.059 158 A CA 0.456 52.444 52.037 -0.081 0.000 0.691 158 A CB 0.883 19.833 19.000 -0.082 0.000 1.282 158 A HN 2.094 nan 8.150 nan 0.000 0.401 159 T N 0.518 115.017 114.554 -0.092 0.000 2.902 159 T HA 0.470 4.822 4.350 0.002 0.000 0.301 159 T C 0.032 174.625 174.700 -0.177 0.000 1.012 159 T CA 0.851 62.877 62.100 -0.123 0.000 1.151 159 T CB -0.180 68.642 68.868 -0.077 0.000 0.946 159 T HN 0.771 nan 8.240 nan 0.000 0.542 160 T N 6.243 120.706 114.554 -0.152 0.000 2.847 160 T HA 0.452 4.803 4.350 0.002 0.000 0.291 160 T C -0.357 174.271 174.700 -0.120 0.000 0.998 160 T CA -0.712 61.301 62.100 -0.144 0.000 0.967 160 T CB 0.617 69.395 68.868 -0.150 0.000 0.954 160 T HN 0.598 nan 8.240 nan 0.000 0.441 161 I N 6.400 126.893 120.570 -0.127 0.000 2.304 161 I HA 0.304 4.476 4.170 0.002 0.000 0.291 161 I C -2.094 173.969 176.117 -0.090 0.000 1.018 161 I CA -2.959 58.268 61.300 -0.121 0.000 1.260 161 I CB 1.512 39.417 38.000 -0.159 0.000 1.390 161 I HN 0.291 nan 8.210 nan 0.000 0.475 162 P HA 0.270 nan 4.420 nan 0.000 0.271 162 P C -0.904 176.255 177.300 -0.234 0.000 1.220 162 P CA -0.195 62.871 63.100 -0.057 0.000 0.768 162 P CB 1.365 33.039 31.700 -0.043 0.000 0.848 163 A N 4.012 126.674 122.820 -0.264 0.000 2.498 163 A HA 0.720 5.041 4.320 0.002 0.000 0.298 163 A C -1.070 176.329 177.584 -0.309 0.000 1.075 163 A CA -0.842 50.997 52.037 -0.330 0.000 0.714 163 A CB 1.257 20.113 19.000 -0.241 0.000 1.299 163 A HN 0.443 nan 8.150 nan 0.000 0.407 164 L N 2.042 123.098 121.223 -0.278 0.000 2.296 164 L HA 0.432 4.773 4.340 0.002 0.000 0.286 164 L C 0.467 177.301 176.870 -0.061 0.000 1.023 164 L CA -0.471 54.286 54.840 -0.139 0.000 0.812 164 L CB 1.512 43.552 42.059 -0.031 0.000 1.223 164 L HN 0.912 nan 8.230 nan 0.000 0.421 165 N N 1.920 120.588 118.700 -0.053 0.000 2.448 165 N HA 0.188 4.929 4.740 0.002 0.000 0.274 165 N C -0.196 175.325 175.510 0.017 0.000 1.239 165 N CA -0.631 52.412 53.050 -0.011 0.000 0.982 165 N CB 0.750 39.221 38.487 -0.028 0.000 1.199 165 N HN 0.519 nan 8.380 nan 0.000 0.576 166 K N -0.397 120.020 120.400 0.029 0.000 3.020 166 K HA -0.175 4.146 4.320 0.002 0.000 0.266 166 K C 1.163 177.791 176.600 0.047 0.000 1.067 166 K CA 0.557 56.863 56.287 0.032 0.000 0.780 166 K CB -1.918 30.596 32.500 0.022 0.000 1.220 166 K HN 0.480 nan 8.250 nan 0.000 0.483 167 V N -1.121 118.831 119.914 0.064 0.000 2.828 167 V HA -0.272 3.850 4.120 0.002 0.000 0.260 167 V C 1.962 178.090 176.094 0.056 0.000 1.101 167 V CA 2.089 64.440 62.300 0.085 0.000 1.123 167 V CB -0.383 31.511 31.823 0.118 0.000 0.704 167 V HN 0.468 nan 8.190 nan 0.000 0.493 168 D N 0.588 121.007 120.400 0.032 0.000 2.378 168 D HA -0.149 4.493 4.640 0.002 0.000 0.222 168 D C 1.661 177.976 176.300 0.025 0.000 0.980 168 D CA 0.972 54.982 54.000 0.017 0.000 0.907 168 D CB -0.130 40.671 40.800 0.001 0.000 0.899 168 D HN 0.564 nan 8.370 nan 0.000 0.527 169 L N 0.136 121.381 121.223 0.038 0.000 2.667 169 L HA 0.251 4.592 4.340 0.002 0.000 0.232 169 L C 0.674 177.576 176.870 0.053 0.000 1.138 169 L CA -0.172 54.691 54.840 0.039 0.000 0.921 169 L CB 0.182 42.264 42.059 0.039 0.000 1.180 169 L HN -0.095 nan 8.230 nan 0.000 0.487 170 L N -0.357 120.905 121.223 0.064 0.000 2.334 170 L HA 0.186 4.527 4.340 0.002 0.000 0.277 170 L C 1.483 178.380 176.870 0.045 0.000 1.075 170 L CA -0.189 54.699 54.840 0.079 0.000 0.804 170 L CB 1.715 43.847 42.059 0.122 0.000 1.174 170 L HN 0.087 nan 8.230 nan 0.000 0.438 171 S N 0.033 115.754 115.700 0.035 0.000 2.562 171 S HA -0.047 4.424 4.470 0.002 0.000 0.221 171 S C 0.990 175.595 174.600 0.007 0.000 0.975 171 S CA 0.651 58.861 58.200 0.018 0.000 0.918 171 S CB 0.108 63.317 63.200 0.015 0.000 0.772 171 S HN 0.878 nan 8.310 nan 0.000 0.531 172 E N 0.674 120.877 120.200 0.005 0.000 4.317 172 E HA -0.256 4.095 4.350 0.002 0.000 0.160 172 E C 0.860 177.448 176.600 -0.020 0.000 0.854 172 E CA 1.829 58.224 56.400 -0.009 0.000 2.669 172 E CB -1.937 27.757 29.700 -0.009 0.000 1.533 172 E HN 0.566 nan 8.360 nan 0.000 0.635 173 E N 0.697 120.887 120.200 -0.018 0.000 2.023 173 E HA -0.227 4.124 4.350 0.002 0.000 0.196 173 E C 1.823 178.391 176.600 -0.053 0.000 1.003 173 E CA 1.556 57.940 56.400 -0.027 0.000 0.809 173 E CB -0.235 29.455 29.700 -0.017 0.000 0.755 173 E HN 0.464 nan 8.360 nan 0.000 0.449 174 E N 0.802 120.970 120.200 -0.052 0.000 2.070 174 E HA -0.222 4.130 4.350 0.002 0.000 0.197 174 E C 2.056 178.574 176.600 -0.136 0.000 1.004 174 E CA 1.347 57.674 56.400 -0.121 0.000 0.805 174 E CB 0.055 29.749 29.700 -0.011 0.000 0.744 174 E HN 0.095 nan 8.360 nan 0.000 0.451 175 K N 0.505 120.899 120.400 -0.010 0.000 2.032 175 K HA -0.212 4.109 4.320 0.002 0.000 0.209 175 K C 2.094 178.679 176.600 -0.026 0.000 1.048 175 K CA 1.742 58.041 56.287 0.020 0.000 0.927 175 K CB -0.070 32.424 32.500 -0.010 0.000 0.712 175 K HN 0.141 nan 8.250 nan 0.000 0.441 176 E N 0.093 120.262 120.200 -0.053 0.000 2.051 176 E HA -0.217 4.134 4.350 0.002 0.000 0.192 176 E C 2.169 178.725 176.600 -0.072 0.000 0.991 176 E CA 1.013 57.376 56.400 -0.062 0.000 0.799 176 E CB -0.053 29.614 29.700 -0.054 0.000 0.748 176 E HN 0.197 nan 8.360 nan 0.000 0.449 177 R N 0.158 120.603 120.500 -0.091 0.000 2.096 177 R HA -0.166 4.175 4.340 0.002 0.000 0.235 177 R C 2.205 178.530 176.300 0.042 0.000 1.127 177 R CA 1.412 57.466 56.100 -0.078 0.000 0.968 177 R CB -0.050 30.202 30.300 -0.080 0.000 0.861 177 R HN 0.292 nan 8.270 nan 0.000 0.440 178 H N 0.436 119.652 119.070 0.242 0.000 2.395 178 H HA -0.081 4.476 4.556 0.001 0.000 0.299 178 H C 2.113 177.678 175.328 0.395 0.000 1.070 178 H CA 1.718 58.032 56.048 0.444 0.000 1.356 178 H CB -0.160 29.929 29.762 0.545 0.000 1.401 178 H HN 0.378 nan 8.280 nan 0.000 0.524 179 R N 1.276 121.954 120.500 0.296 0.000 2.091 179 R HA -0.122 4.219 4.340 0.002 0.000 0.238 179 R C 1.998 178.318 176.300 0.033 0.000 1.136 179 R CA 1.398 57.603 56.100 0.175 0.000 0.959 179 R CB -0.162 30.114 30.300 -0.040 0.000 0.856 179 R HN 0.021 nan 8.270 nan 0.000 0.437 180 K N 0.611 120.900 120.400 -0.187 0.000 1.987 180 K HA -0.177 4.144 4.320 0.002 0.000 0.216 180 K C 1.925 178.130 176.600 -0.658 0.000 1.051 180 K CA 2.243 58.184 56.287 -0.575 0.000 0.942 180 K CB -0.685 31.324 32.500 -0.819 0.000 0.722 180 K HN 0.240 nan 8.250 nan 0.000 0.444 181 Y N -0.706 119.268 120.300 -0.543 0.000 2.165 181 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 181 Y C 2.086 177.789 175.900 -0.329 0.000 1.155 181 Y CA 1.345 59.076 58.100 -0.615 0.000 1.164 181 Y CB -0.460 37.227 38.460 -1.287 0.000 0.978 181 Y HN 0.006 nan 8.280 nan 0.000 0.513 182 F N 0.309 120.322 119.950 0.105 0.000 2.039 182 F HA -0.167 4.359 4.527 -0.001 0.000 0.294 182 F C 2.309 178.173 175.800 0.106 0.000 1.130 182 F CA 1.702 59.809 58.000 0.178 0.000 1.189 182 F CB -0.972 38.199 39.000 0.286 0.000 0.983 182 F HN 0.045 nan 8.300 nan 0.000 0.471 183 E N -0.713 119.657 120.200 0.283 0.000 2.047 183 E HA -0.179 4.172 4.350 0.002 0.000 0.191 183 E C 0.535 177.189 176.600 0.089 0.000 0.987 183 E CA 0.994 57.494 56.400 0.166 0.000 0.799 183 E CB -0.272 29.505 29.700 0.127 0.000 0.752 183 E HN 0.094 nan 8.360 nan 0.000 0.449 184 D N 1.088 121.491 120.400 0.005 0.000 2.342 184 D HA 0.013 4.654 4.640 0.002 0.000 0.260 184 D C -0.758 175.590 176.300 0.080 0.000 1.278 184 D CA -0.165 53.843 54.000 0.013 0.000 0.910 184 D CB 0.149 40.892 40.800 -0.096 0.000 1.079 184 D HN -0.099 nan 8.370 nan 0.000 0.496 185 I N 4.100 124.729 120.570 0.099 0.000 2.556 185 I HA 0.083 4.254 4.170 0.002 0.000 0.284 185 I C -0.266 175.925 176.117 0.124 0.000 1.114 185 I CA 0.304 61.670 61.300 0.110 0.000 1.418 185 I CB 0.053 38.108 38.000 0.092 0.000 1.394 185 I HN 0.460 nan 8.210 nan 0.000 0.552 186 D N 5.355 125.837 120.400 0.137 0.000 10.806 186 D HA -0.274 4.367 4.640 0.002 0.000 0.351 186 D C -0.035 176.404 176.300 0.232 0.000 3.130 186 D CA 1.019 55.107 54.000 0.148 0.000 2.646 186 D CB -0.475 40.390 40.800 0.107 0.000 1.204 186 D HN 0.803 nan 8.370 nan 0.000 0.941 187 Y N -1.651 118.660 120.300 0.017 0.000 2.726 187 Y HA -0.419 4.130 4.550 -0.001 0.000 0.478 187 Y C 1.588 177.489 175.900 0.001 0.000 1.280 187 Y CA 3.100 61.183 58.100 -0.029 0.000 2.576 187 Y CB -1.946 36.470 38.460 -0.073 0.000 1.021 187 Y HN 0.418 nan 8.280 nan 0.000 0.543 188 L N 0.233 121.630 121.223 0.290 0.000 1.976 188 L HA 0.055 4.396 4.340 0.002 0.000 0.209 188 L C 2.468 179.480 176.870 0.238 0.000 1.071 188 L CA 3.117 58.114 54.840 0.262 0.000 0.746 188 L CB -2.268 39.905 42.059 0.190 0.000 0.890 188 L HN 0.520 nan 8.230 nan 0.000 0.432 189 T N -2.249 112.436 114.554 0.218 0.000 2.788 189 T HA -0.044 4.307 4.350 0.002 0.000 0.268 189 T C 1.976 176.780 174.700 0.174 0.000 1.044 189 T CA 1.116 63.369 62.100 0.254 0.000 1.139 189 T CB -0.878 68.155 68.868 0.276 0.000 0.867 189 T HN 0.428 nan 8.240 nan 0.000 0.454 190 A N 2.115 125.006 122.820 0.119 0.000 1.883 190 A HA -0.080 4.241 4.320 0.002 0.000 0.217 190 A C 2.563 180.152 177.584 0.008 0.000 1.186 190 A CA 1.334 53.386 52.037 0.024 0.000 0.624 190 A CB -0.641 18.338 19.000 -0.035 0.000 0.822 190 A HN 0.353 nan 8.150 nan 0.000 0.444 191 R N -0.643 119.912 120.500 0.090 0.000 2.237 191 R HA 0.071 4.412 4.340 0.002 0.000 0.219 191 R C 0.224 176.572 176.300 0.081 0.000 1.080 191 R CA 0.405 56.576 56.100 0.117 0.000 0.995 191 R CB -0.429 30.049 30.300 0.296 0.000 0.875 191 R HN 0.507 nan 8.270 nan 0.000 0.462 192 L N 1.321 122.593 121.223 0.082 0.000 2.648 192 L HA 0.141 4.482 4.340 0.002 0.000 0.238 192 L C 1.306 178.045 176.870 -0.218 0.000 1.316 192 L CA 0.225 55.096 54.840 0.052 0.000 1.241 192 L CB 0.135 42.329 42.059 0.225 0.000 1.499 192 L HN 0.020 nan 8.230 nan 0.000 0.411 193 K N -0.277 119.980 120.400 -0.238 0.000 2.611 193 K HA 0.100 4.421 4.320 0.002 0.000 0.209 193 K C 1.158 177.637 176.600 -0.201 0.000 1.658 193 K CA -0.238 55.812 56.287 -0.394 0.000 1.080 193 K CB 0.688 32.967 32.500 -0.369 0.000 1.430 193 K HN 0.205 nan 8.250 nan 0.000 0.596 194 L N 2.017 123.174 121.223 -0.109 0.000 2.554 194 L HA 0.165 4.506 4.340 0.002 0.000 0.226 194 L C -0.235 176.609 176.870 -0.043 0.000 1.137 194 L CA 1.083 55.885 54.840 -0.064 0.000 0.863 194 L CB -0.560 41.478 42.059 -0.035 0.000 0.985 194 L HN 0.126 nan 8.230 nan 0.000 0.451 195 D N 1.990 122.365 120.400 -0.042 0.000 2.316 195 D HA 0.181 4.822 4.640 0.002 0.000 0.245 195 D C -1.627 174.662 176.300 -0.019 0.000 1.171 195 D CA -1.421 52.568 54.000 -0.019 0.000 0.856 195 D CB 1.547 42.347 40.800 -0.001 0.000 1.090 195 D HN 0.073 nan 8.370 nan 0.000 0.476 196 P HA 0.088 nan 4.420 nan 0.000 0.220 196 P C -0.959 176.342 177.300 0.001 0.000 1.793 196 P CA -0.356 62.739 63.100 -0.008 0.000 0.917 196 P CB -0.228 31.467 31.700 -0.009 0.000 1.755 197 S N -0.867 114.838 115.700 0.008 0.000 2.557 197 S HA 0.427 4.898 4.470 0.002 0.000 0.291 197 S C 0.993 175.606 174.600 0.023 0.000 1.116 197 S CA -0.736 57.471 58.200 0.012 0.000 0.992 197 S CB 1.488 64.693 63.200 0.008 0.000 1.028 197 S HN -0.271 nan 8.310 nan 0.000 0.484 198 M N 1.856 121.468 119.600 0.021 0.000 2.073 198 M HA -0.108 4.373 4.480 0.002 0.000 0.258 198 M C 2.150 178.467 176.300 0.028 0.000 1.070 198 M CA 1.834 57.150 55.300 0.027 0.000 1.103 198 M CB -1.028 31.583 32.600 0.019 0.000 1.321 198 M HN 0.696 nan 8.290 nan 0.000 0.405 199 Q N -0.588 119.223 119.800 0.018 0.000 2.439 199 Q HA -0.018 4.323 4.340 0.002 0.000 0.211 199 Q C 2.052 178.066 176.000 0.023 0.000 0.978 199 Q CA 1.490 57.302 55.803 0.014 0.000 0.897 199 Q CB -0.712 28.029 28.738 0.005 0.000 0.956 199 Q HN 0.713 nan 8.270 nan 0.000 0.483 200 G N -0.158 108.661 108.800 0.031 0.000 2.559 200 G HA2 -0.002 3.959 3.960 0.002 0.000 0.209 200 G HA3 -0.002 3.959 3.960 0.002 0.000 0.209 200 G C 1.455 176.404 174.900 0.081 0.000 1.151 200 G CA -0.218 44.908 45.100 0.043 0.000 0.824 200 G HN 0.225 nan 8.290 nan 0.000 0.543 201 L N 0.671 121.944 121.223 0.083 0.000 2.217 201 L HA 0.046 4.387 4.340 0.002 0.000 0.211 201 L C 2.812 179.766 176.870 0.140 0.000 1.107 201 L CA 0.452 55.380 54.840 0.146 0.000 0.783 201 L CB -0.289 41.837 42.059 0.112 0.000 0.919 201 L HN 0.205 nan 8.230 nan 0.000 0.442 202 M N 0.622 120.267 119.600 0.075 0.000 2.117 202 M HA -0.176 4.306 4.480 0.002 0.000 0.262 202 M C 2.284 178.605 176.300 0.035 0.000 1.065 202 M CA 2.335 57.659 55.300 0.039 0.000 1.114 202 M CB -0.517 32.094 32.600 0.018 0.000 1.361 202 M HN 0.228 nan 8.290 nan 0.000 0.408 203 A N -0.984 121.871 122.820 0.058 0.000 2.015 203 A HA -0.215 4.106 4.320 0.002 0.000 0.219 203 A C 2.057 179.711 177.584 0.116 0.000 1.163 203 A CA 1.213 53.286 52.037 0.061 0.000 0.646 203 A CB -1.184 17.855 19.000 0.065 0.000 0.806 203 A HN 0.746 nan 8.150 nan 0.000 0.448 204 Y N 0.375 120.685 120.300 0.017 0.000 2.263 204 Y HA -0.143 4.425 4.550 0.030 0.000 0.292 204 Y C 2.346 178.262 175.900 0.027 0.000 1.130 204 Y CA 1.880 59.997 58.100 0.028 0.000 1.179 204 Y CB -0.092 38.384 38.460 0.027 0.000 0.998 204 Y HN 0.286 nan 8.280 nan 0.000 0.532 205 K N 0.382 120.691 120.400 -0.152 0.000 2.032 205 K HA -0.228 4.093 4.320 0.002 0.000 0.209 205 K C 2.018 178.526 176.600 -0.153 0.000 1.048 205 K CA 1.925 58.079 56.287 -0.222 0.000 0.927 205 K CB -0.253 32.189 32.500 -0.097 0.000 0.712 205 K HN 0.385 nan 8.250 nan 0.000 0.441 206 M N 0.782 120.331 119.600 -0.086 0.000 2.202 206 M HA -0.138 4.344 4.480 0.002 0.000 0.262 206 M C 0.834 177.130 176.300 -0.005 0.000 1.063 206 M CA 0.721 55.978 55.300 -0.072 0.000 1.097 206 M CB -0.425 32.092 32.600 -0.138 0.000 1.382 206 M HN 0.188 nan 8.290 nan 0.000 0.413 207 C N 1.679 120.981 119.300 0.003 0.000 2.887 207 C HA 0.004 4.465 4.460 0.002 0.000 0.392 207 C C 1.738 176.729 174.990 0.001 0.000 1.191 207 C CA -0.174 58.872 59.018 0.047 0.000 1.252 207 C CB -1.916 25.875 27.740 0.085 0.000 1.926 207 C HN 0.461 nan 8.230 nan 0.000 0.589 208 S N 2.005 117.732 115.700 0.046 0.000 2.877 208 S HA 0.104 4.575 4.470 0.002 0.000 0.230 208 S C 0.726 175.355 174.600 0.050 0.000 0.999 208 S CA -0.360 57.857 58.200 0.029 0.000 0.866 208 S CB -0.443 62.785 63.200 0.048 0.000 0.819 208 S HN 0.873 nan 8.310 nan 0.000 0.607 209 M N 3.355 123.002 119.600 0.079 0.000 2.356 209 M HA -0.077 4.404 4.480 0.002 0.000 0.467 209 M C -0.007 176.324 176.300 0.051 0.000 1.544 209 M CA -0.004 55.333 55.300 0.061 0.000 0.831 209 M CB -0.154 32.486 32.600 0.066 0.000 2.044 209 M HN 0.279 nan 8.290 nan 0.000 0.522 210 M N 3.505 123.127 119.600 0.036 0.000 2.315 210 M HA 0.665 5.146 4.480 0.002 0.000 0.213 210 M C 0.095 176.414 176.300 0.031 0.000 0.751 210 M CA -0.205 55.115 55.300 0.033 0.000 1.861 210 M CB -0.823 31.791 32.600 0.024 0.000 1.113 210 M HN 0.574 nan 8.290 nan 0.000 0.902 211 T N -0.368 114.201 114.554 0.025 0.000 2.925 211 T HA 0.534 4.885 4.350 0.002 0.000 0.285 211 T C -0.583 174.126 174.700 0.015 0.000 1.021 211 T CA -0.572 61.542 62.100 0.023 0.000 1.042 211 T CB 1.053 69.936 68.868 0.024 0.000 1.037 211 T HN 0.539 nan 8.240 nan 0.000 0.481 212 E N 0.141 120.349 120.200 0.013 0.000 8.851 212 E HA -0.202 4.149 4.350 0.002 0.000 0.462 212 E C 1.076 177.677 176.600 0.002 0.000 1.254 212 E CA 1.140 57.544 56.400 0.007 0.000 2.170 212 E CB -0.477 29.227 29.700 0.006 0.000 1.013 212 E HN 0.597 nan 8.360 nan 0.000 0.373 213 V N -2.472 117.441 119.914 -0.003 0.000 0.465 213 V HA -0.340 3.781 4.120 0.002 0.000 0.092 213 V C 0.602 176.690 176.094 -0.011 0.000 2.474 213 V CA 2.256 64.551 62.300 -0.007 0.000 3.680 213 V CB -1.029 30.791 31.823 -0.005 0.000 0.959 213 V HN 0.636 nan 8.190 nan 0.000 1.006 214 L N 3.772 124.992 121.223 -0.006 0.000 2.502 214 L HA 0.575 4.916 4.340 0.002 0.000 0.247 214 L C -2.545 174.324 176.870 -0.002 0.000 1.180 214 L CA -2.152 52.683 54.840 -0.009 0.000 0.956 214 L CB 1.033 43.089 42.059 -0.004 0.000 1.282 214 L HN 0.192 nan 8.230 nan 0.000 0.470 215 P HA 0.399 nan 4.420 nan 0.000 0.291 215 P C -2.589 174.713 177.300 0.004 0.000 1.340 215 P CA -1.472 61.629 63.100 0.002 0.000 0.799 215 P CB 0.345 32.043 31.700 -0.002 0.000 0.917 216 P HA 0.064 nan 4.420 nan 0.000 0.268 216 P C -0.057 177.256 177.300 0.021 0.000 1.208 216 P CA 0.002 63.120 63.100 0.030 0.000 0.777 216 P CB 0.484 32.218 31.700 0.056 0.000 0.875 217 V N 2.231 122.155 119.914 0.016 0.000 3.093 217 V HA 0.433 4.554 4.120 0.002 0.000 0.320 217 V C 0.095 176.189 176.094 0.001 0.000 1.093 217 V CA -1.095 61.204 62.300 -0.002 0.000 1.016 217 V CB 1.843 33.648 31.823 -0.031 0.000 1.096 217 V HN 0.375 nan 8.190 nan 0.000 0.452 218 R N 1.916 122.406 120.500 -0.017 0.000 2.265 218 R HA 0.543 4.885 4.340 0.002 0.000 0.314 218 R C -1.033 175.201 176.300 -0.111 0.000 1.053 218 R CA -0.309 55.775 56.100 -0.027 0.000 0.931 218 R CB 1.278 31.575 30.300 -0.005 0.000 1.024 218 R HN 0.617 nan 8.270 nan 0.000 0.457 219 V N 6.257 126.058 119.914 -0.188 0.000 2.583 219 V HA 0.167 4.288 4.120 0.002 0.000 0.287 219 V C 0.429 176.169 176.094 -0.590 0.000 1.051 219 V CA -0.364 61.678 62.300 -0.431 0.000 1.010 219 V CB 1.160 32.568 31.823 -0.693 0.000 0.988 219 V HN 0.647 nan 8.190 nan 0.000 0.478 220 L N 4.836 125.720 121.223 -0.565 0.000 2.357 220 L HA 0.473 4.814 4.340 0.002 0.000 0.273 220 L C -1.060 175.378 176.870 -0.721 0.000 1.080 220 L CA -0.395 54.152 54.840 -0.488 0.000 0.803 220 L CB 1.084 42.989 42.059 -0.257 0.000 1.174 220 L HN 0.554 nan 8.230 nan 0.000 0.443 221 Y N 3.664 123.932 120.300 -0.053 0.000 2.334 221 Y HA 0.587 5.138 4.550 0.002 0.000 0.336 221 Y C -0.350 175.547 175.900 -0.004 0.000 0.960 221 Y CA -0.618 57.463 58.100 -0.032 0.000 1.164 221 Y CB 0.975 39.433 38.460 -0.003 0.000 1.155 221 Y HN 0.259 nan 8.280 nan 0.000 0.478 222 L N 2.409 123.690 121.223 0.097 0.000 2.354 222 L HA 0.752 5.094 4.340 0.002 0.000 0.269 222 L C -0.271 176.657 176.870 0.097 0.000 1.005 222 L CA -0.865 54.044 54.840 0.115 0.000 0.819 222 L CB 2.321 44.443 42.059 0.105 0.000 1.311 222 L HN 0.541 nan 8.230 nan 0.000 0.423 223 S N 0.320 116.062 115.700 0.070 0.000 2.776 223 S HA 0.526 4.997 4.470 0.002 0.000 0.284 223 S C 0.567 175.152 174.600 -0.026 0.000 1.160 223 S CA 0.001 58.209 58.200 0.014 0.000 1.051 223 S CB 1.706 64.879 63.200 -0.045 0.000 1.037 223 S HN 0.738 nan 8.310 nan 0.000 0.485 224 A N 5.001 127.880 122.820 0.098 0.000 1.986 224 A HA -0.107 4.214 4.320 0.002 0.000 0.220 224 A C 2.024 179.606 177.584 -0.002 0.000 1.171 224 A CA 1.882 53.998 52.037 0.131 0.000 0.640 224 A CB -0.481 18.603 19.000 0.140 0.000 0.811 224 A HN 0.817 nan 8.150 nan 0.000 0.451 225 K N -0.754 119.632 120.400 -0.024 0.000 2.025 225 K HA -0.134 4.187 4.320 0.002 0.000 0.207 225 K C 1.826 178.379 176.600 -0.078 0.000 1.049 225 K CA 1.885 58.153 56.287 -0.033 0.000 0.933 225 K CB -0.189 32.300 32.500 -0.019 0.000 0.714 225 K HN 0.612 nan 8.250 nan 0.000 0.438 226 T N -2.423 112.055 114.554 -0.127 0.000 3.054 226 T HA 0.220 4.572 4.350 0.002 0.000 0.255 226 T C 0.201 174.734 174.700 -0.279 0.000 1.035 226 T CA -0.375 61.636 62.100 -0.149 0.000 0.941 226 T CB 0.028 68.832 68.868 -0.107 0.000 1.026 226 T HN 0.297 nan 8.240 nan 0.000 0.533 227 R N 0.885 121.068 120.500 -0.528 0.000 3.863 227 R HA -0.161 4.180 4.340 0.002 0.000 0.313 227 R C -0.036 175.772 176.300 -0.821 0.000 1.202 227 R CA 0.889 56.287 56.100 -1.169 0.000 0.852 227 R CB -2.252 27.543 30.300 -0.842 0.000 1.292 227 R HN 0.781 nan 8.270 nan 0.000 0.519 228 E N 0.662 120.612 120.200 -0.417 0.000 2.452 228 E HA 0.132 4.483 4.350 0.002 0.000 0.261 228 E C 1.376 177.941 176.600 -0.059 0.000 0.987 228 E CA 1.150 57.444 56.400 -0.176 0.000 0.926 228 E CB 0.285 29.945 29.700 -0.067 0.000 0.934 228 E HN 0.348 nan 8.360 nan 0.000 0.452 229 G N 3.950 112.767 108.800 0.029 0.000 2.184 229 G HA2 -0.312 3.649 3.960 0.002 0.000 0.264 229 G HA3 -0.312 3.649 3.960 0.002 0.000 0.264 229 G C 0.456 175.473 174.900 0.196 0.000 0.975 229 G CA 0.337 45.507 45.100 0.116 0.000 0.642 229 G HN 0.557 nan 8.290 nan 0.000 0.536 230 F N 1.477 121.345 119.950 -0.137 0.000 2.146 230 F HA 0.088 4.616 4.527 0.002 0.000 0.298 230 F C 2.559 178.314 175.800 -0.076 0.000 1.096 230 F CA 1.824 59.707 58.000 -0.195 0.000 1.275 230 F CB -0.604 38.012 39.000 -0.641 0.000 1.008 230 F HN 0.364 nan 8.300 nan 0.000 0.480 231 E N 0.075 120.356 120.200 0.134 0.000 2.077 231 E HA -0.172 4.179 4.350 0.002 0.000 0.193 231 E C 1.763 178.477 176.600 0.191 0.000 0.989 231 E CA 1.391 57.931 56.400 0.232 0.000 0.800 231 E CB -0.708 29.113 29.700 0.203 0.000 0.746 231 E HN 0.243 nan 8.360 nan 0.000 0.452 232 D N 0.385 120.866 120.400 0.135 0.000 2.116 232 D HA -0.160 4.481 4.640 0.002 0.000 0.193 232 D C 1.902 178.257 176.300 0.093 0.000 0.998 232 D CA 0.851 54.912 54.000 0.103 0.000 0.836 232 D CB -0.312 40.531 40.800 0.072 0.000 0.951 232 D HN 0.119 nan 8.370 nan 0.000 0.449 233 L N 1.168 122.429 121.223 0.064 0.000 2.056 233 L HA -0.083 4.258 4.340 0.002 0.000 0.207 233 L C 2.074 179.031 176.870 0.144 0.000 1.078 233 L CA 1.734 56.566 54.840 -0.013 0.000 0.749 233 L CB -0.668 41.221 42.059 -0.283 0.000 0.901 233 L HN -0.018 nan 8.230 nan 0.000 0.433 234 E N -1.060 119.322 120.200 0.304 0.000 2.058 234 E HA -0.243 4.108 4.350 0.002 0.000 0.194 234 E C 1.842 178.627 176.600 0.309 0.000 0.997 234 E CA 2.040 58.667 56.400 0.378 0.000 0.801 234 E CB -0.072 29.884 29.700 0.427 0.000 0.746 234 E HN 0.598 nan 8.360 nan 0.000 0.450 235 T N 1.703 116.403 114.554 0.244 0.000 2.684 235 T HA -0.169 4.182 4.350 0.002 0.000 0.267 235 T C 1.960 176.806 174.700 0.243 0.000 1.036 235 T CA 1.253 63.484 62.100 0.218 0.000 1.148 235 T CB -0.311 68.650 68.868 0.154 0.000 0.863 235 T HN 0.164 nan 8.240 nan 0.000 0.436 236 L N 0.685 122.012 121.223 0.173 0.000 2.081 236 L HA -0.169 4.172 4.340 0.002 0.000 0.212 236 L C 2.950 179.934 176.870 0.189 0.000 1.080 236 L CA 1.287 56.208 54.840 0.135 0.000 0.754 236 L CB -0.596 41.490 42.059 0.045 0.000 0.893 236 L HN 0.284 nan 8.230 nan 0.000 0.433 237 A N -1.302 121.660 122.820 0.238 0.000 2.015 237 A HA -0.249 4.072 4.320 0.002 0.000 0.219 237 A C 2.064 179.872 177.584 0.374 0.000 1.163 237 A CA 1.315 53.543 52.037 0.318 0.000 0.646 237 A CB -0.569 18.656 19.000 0.375 0.000 0.806 237 A HN 0.541 nan 8.150 nan 0.000 0.448 238 Y N 0.480 120.900 120.300 0.200 0.000 2.262 238 Y HA 0.019 4.570 4.550 0.002 0.000 0.295 238 Y C 2.034 178.014 175.900 0.132 0.000 1.121 238 Y CA 1.628 59.819 58.100 0.152 0.000 1.144 238 Y CB -0.204 38.334 38.460 0.130 0.000 1.043 238 Y HN 0.390 nan 8.280 nan 0.000 0.528 239 E N -0.885 119.466 120.200 0.251 0.000 2.267 239 E HA -0.282 4.070 4.350 0.002 0.000 0.197 239 E C 1.636 178.230 176.600 -0.009 0.000 0.998 239 E CA 1.447 57.901 56.400 0.091 0.000 0.830 239 E CB -0.254 29.543 29.700 0.162 0.000 0.751 239 E HN 0.696 nan 8.360 nan 0.000 0.491 240 H N -0.631 118.414 119.070 -0.040 0.000 2.329 240 H HA -0.048 4.508 4.556 0.001 0.000 0.306 240 H C 1.362 176.554 175.328 -0.226 0.000 1.062 240 H CA 1.148 57.121 56.048 -0.125 0.000 1.364 240 H CB -0.209 29.484 29.762 -0.115 0.000 1.409 240 H HN 0.091 nan 8.280 nan 0.000 0.519 241 Y N -0.337 119.783 120.300 -0.300 0.000 2.639 241 Y HA -0.097 4.455 4.550 0.004 0.000 0.297 241 Y C 2.126 177.772 175.900 -0.423 0.000 1.151 241 Y CA 0.582 58.448 58.100 -0.390 0.000 1.335 241 Y CB -0.101 38.247 38.460 -0.187 0.000 0.994 241 Y HN 0.371 nan 8.280 nan 0.000 0.548 242 C N -1.390 117.709 119.300 -0.336 0.000 4.365 242 C HA -0.090 4.371 4.460 0.002 0.000 0.279 242 C C 2.853 177.659 174.990 -0.306 0.000 1.476 242 C CA 1.160 59.970 59.018 -0.346 0.000 1.665 242 C CB -1.036 26.424 27.740 -0.467 0.000 2.046 242 C HN 0.589 nan 8.230 nan 0.000 0.607 243 T N 0.838 115.235 114.554 -0.260 0.000 2.536 243 T HA -0.302 4.049 4.350 0.002 0.000 0.263 243 T C 1.291 175.819 174.700 -0.288 0.000 1.115 243 T CA 1.736 63.709 62.100 -0.213 0.000 1.180 243 T CB -1.594 67.187 68.868 -0.146 0.000 0.864 243 T HN 0.756 nan 8.240 nan 0.000 0.419 498 M N -1.867 117.725 119.600 -0.014 0.000 4.280 498 M HA 0.530 5.012 4.480 0.002 0.000 0.583 498 M C 1.272 177.531 176.300 -0.068 0.000 1.873 498 M CA 0.638 55.916 55.300 -0.038 0.000 0.694 498 M CB -0.153 32.432 32.600 -0.024 0.000 1.892 498 M HN 1.282 nan 8.290 nan 0.000 0.686 499 A N 0.807 123.581 122.820 -0.078 0.000 2.032 499 A HA 0.222 4.543 4.320 0.002 0.000 0.221 499 A C 1.294 178.720 177.584 -0.264 0.000 1.165 499 A CA 1.356 53.307 52.037 -0.143 0.000 0.645 499 A CB -0.715 18.191 19.000 -0.156 0.000 0.807 499 A HN 0.773 nan 8.150 nan 0.000 0.453 500 S N 0.000 115.545 115.700 -0.259 0.000 2.498 500 S HA 0.000 4.471 4.470 0.002 0.000 0.327 500 S CA 0.000 58.038 58.200 -0.270 0.000 1.107 500 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517