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 1xcc_1_C DATA FIRST_RESID 3 DATA SEQUENCE YHLGATFPNF TAKASGIDGD FELYKYIENS WAILFSHPND FTPVCTTELA DATA SEQUENCE ELGKMHEDFL KLNCKLIGFS CNSKESHDKW IEDIKYYGKL NKWEIPIVCD DATA SEQUENCE ESRELANKLK IMDEQEKDIT GLPLTCRCLF FISPEKKIKA TVLYPATTGR DATA SEQUENCE NAHEILRVLK SLQLTYTTPV ATPVNWNEGD KCCVIPTLQD DEISKHFKNE DATA SEQUENCE ITKVEMPSKK KYLRFVNL 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.950 175.900 0.083 0.000 1.272 3 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 3 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 4 H N 0.177 119.359 119.070 0.187 0.000 2.871 4 H HA 0.230 4.787 4.556 0.000 0.000 0.377 4 H C -0.202 175.250 175.328 0.206 0.000 1.307 4 H CA -0.364 55.782 56.048 0.162 0.000 1.449 4 H CB 0.981 30.797 29.762 0.088 0.000 1.452 4 H HN 0.294 nan 8.280 nan 0.000 0.619 5 L N 1.005 122.430 121.223 0.337 0.000 2.453 5 L HA 0.085 4.426 4.340 0.000 0.000 0.272 5 L C 1.690 178.741 176.870 0.302 0.000 1.182 5 L CA 1.875 56.878 54.840 0.270 0.000 0.858 5 L CB 0.283 42.468 42.059 0.210 0.000 1.120 5 L HN 1.136 nan 8.230 nan 0.000 0.474 6 G N 2.177 111.113 108.800 0.227 0.000 2.241 6 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 6 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 6 G C 0.584 175.577 174.900 0.156 0.000 0.998 6 G CA 0.329 45.550 45.100 0.202 0.000 0.621 6 G HN 1.056 nan 8.290 nan 0.000 0.519 7 A N 0.039 122.886 122.820 0.045 0.000 2.429 7 A HA 0.577 4.897 4.320 0.000 0.000 0.242 7 A C 0.745 178.389 177.584 0.099 0.000 1.088 7 A CA 1.495 53.507 52.037 -0.042 0.000 0.784 7 A CB 0.182 19.035 19.000 -0.245 0.000 1.038 7 A HN 0.805 nan 8.150 nan 0.000 0.501 8 T N 1.338 115.959 114.554 0.112 0.000 2.771 8 T HA 0.394 4.744 4.350 0.000 0.000 0.291 8 T C -0.362 174.418 174.700 0.133 0.000 0.954 8 T CA 0.189 62.368 62.100 0.132 0.000 1.045 8 T CB -0.016 68.925 68.868 0.121 0.000 0.917 8 T HN 0.388 nan 8.240 nan 0.000 0.484 9 F N 7.416 127.368 119.950 0.003 0.000 2.467 9 F HA 0.349 4.876 4.527 0.000 0.000 0.362 9 F C -1.713 174.081 175.800 -0.011 0.000 1.090 9 F CA -2.077 55.836 58.000 -0.144 0.000 1.202 9 F CB 0.802 39.706 39.000 -0.159 0.000 1.113 9 F HN 0.331 nan 8.300 nan 0.000 0.541 10 P HA 0.020 nan 4.420 nan 0.000 0.275 10 P C -0.913 176.323 177.300 -0.107 0.000 1.228 10 P CA -0.322 62.656 63.100 -0.203 0.000 0.786 10 P CB 0.735 32.256 31.700 -0.297 0.000 0.927 11 N N 1.646 120.035 118.700 -0.518 0.000 2.453 11 N HA 0.301 5.042 4.740 0.000 0.000 0.253 11 N C -0.659 174.710 175.510 -0.235 0.000 1.252 11 N CA 0.189 52.761 53.050 -0.798 0.000 0.917 11 N CB -0.329 37.400 38.487 -1.263 0.000 1.117 11 N HN 0.359 nan 8.380 nan 0.000 0.442 12 F N -2.067 117.803 119.950 -0.132 0.000 2.693 12 F HA 0.542 5.069 4.527 0.000 0.000 0.309 12 F C -1.019 174.792 175.800 0.019 0.000 1.129 12 F CA -0.950 57.034 58.000 -0.027 0.000 0.948 12 F CB 0.794 39.830 39.000 0.060 0.000 1.315 12 F HN 0.123 nan 8.300 nan 0.000 0.447 13 T N 1.666 116.421 114.554 0.336 0.000 2.829 13 T HA 0.907 5.257 4.350 0.000 0.000 0.280 13 T C -0.795 174.116 174.700 0.352 0.000 0.999 13 T CA -0.334 61.922 62.100 0.259 0.000 0.983 13 T CB 1.482 70.411 68.868 0.101 0.000 0.968 13 T HN 1.129 nan 8.240 nan 0.000 0.446 14 A N 2.371 125.412 122.820 0.369 0.000 2.610 14 A HA 0.778 5.099 4.320 0.000 0.000 0.291 14 A C -1.189 176.502 177.584 0.178 0.000 1.086 14 A CA -1.046 51.134 52.037 0.239 0.000 0.677 14 A CB 1.142 20.281 19.000 0.233 0.000 1.278 14 A HN 0.592 nan 8.150 nan 0.000 0.414 15 K N 0.013 120.451 120.400 0.063 0.000 2.258 15 K HA 0.665 4.985 4.320 0.000 0.000 0.264 15 K C 0.040 176.643 176.600 0.004 0.000 1.007 15 K CA 1.095 57.404 56.287 0.036 0.000 0.941 15 K CB 1.047 33.537 32.500 -0.017 0.000 0.966 15 K HN 1.235 nan 8.250 nan 0.000 0.480 16 A N 0.485 123.311 122.820 0.010 0.000 2.587 16 A HA 0.521 4.841 4.320 0.000 0.000 0.293 16 A C -0.827 176.773 177.584 0.027 0.000 1.087 16 A CA -0.728 51.282 52.037 -0.046 0.000 0.692 16 A CB 0.982 19.838 19.000 -0.241 0.000 1.291 16 A HN 0.735 nan 8.150 nan 0.000 0.407 17 S N 0.226 115.971 115.700 0.074 0.000 2.558 17 S HA 0.407 4.877 4.470 0.000 0.000 0.287 17 S C 1.333 175.977 174.600 0.074 0.000 1.321 17 S CA 0.869 59.127 58.200 0.098 0.000 1.048 17 S CB 0.535 63.792 63.200 0.095 0.000 0.844 17 S HN 2.760 nan 8.310 nan 0.000 0.512 18 G N 1.770 110.619 108.800 0.081 0.000 2.220 18 G HA2 -0.282 3.678 3.960 0.000 0.000 0.269 18 G HA3 -0.282 3.678 3.960 0.000 0.000 0.269 18 G C 0.108 175.054 174.900 0.076 0.000 0.977 18 G CA 0.669 45.821 45.100 0.087 0.000 0.634 18 G HN 1.614 nan 8.290 nan 0.000 0.539 19 I N -3.607 117.005 120.570 0.070 0.000 2.603 19 I HA 0.699 4.870 4.170 0.000 0.000 0.300 19 I C 0.429 176.583 176.117 0.062 0.000 1.017 19 I CA -1.215 60.129 61.300 0.073 0.000 1.098 19 I CB 1.628 39.684 38.000 0.093 0.000 1.279 19 I HN -0.206 nan 8.210 nan 0.000 0.437 20 D N 3.252 123.686 120.400 0.056 0.000 2.240 20 D HA 0.094 4.734 4.640 0.000 0.000 0.206 20 D C 1.165 177.492 176.300 0.046 0.000 0.963 20 D CA 0.764 54.791 54.000 0.045 0.000 0.863 20 D CB 0.282 41.104 40.800 0.038 0.000 0.973 20 D HN 0.807 nan 8.370 nan 0.000 0.501 21 G N 0.299 109.132 108.800 0.055 0.000 2.531 21 G HA2 0.100 4.060 3.960 0.000 0.000 0.253 21 G HA3 0.100 4.060 3.960 0.000 0.000 0.253 21 G C -0.269 174.675 174.900 0.073 0.000 1.439 21 G CA -0.348 44.785 45.100 0.054 0.000 1.056 21 G HN -0.143 nan 8.290 nan 0.000 0.555 22 D N -0.309 120.133 120.400 0.071 0.000 2.351 22 D HA 0.245 4.885 4.640 0.000 0.000 0.251 22 D C -0.766 175.613 176.300 0.132 0.000 1.137 22 D CA 0.045 54.103 54.000 0.096 0.000 0.879 22 D CB 1.234 42.071 40.800 0.061 0.000 1.181 22 D HN 0.080 nan 8.370 nan 0.000 0.448 23 F N 2.142 122.108 119.950 0.026 0.000 2.411 23 F HA 0.185 4.712 4.527 0.000 0.000 0.355 23 F C 0.289 176.099 175.800 0.017 0.000 1.117 23 F CA -0.580 57.427 58.000 0.011 0.000 1.139 23 F CB 0.723 39.726 39.000 0.006 0.000 1.120 23 F HN 0.172 nan 8.300 nan 0.000 0.493 24 E N 6.368 126.276 120.200 -0.488 0.000 2.145 24 E HA 0.176 4.526 4.350 0.000 0.000 0.270 24 E C 0.310 176.438 176.600 -0.788 0.000 0.906 24 E CA -0.669 55.457 56.400 -0.457 0.000 0.761 24 E CB 1.582 31.138 29.700 -0.241 0.000 1.116 24 E HN 0.912 nan 8.360 nan 0.000 0.408 25 L N 6.308 127.085 121.223 -0.743 0.000 1.956 25 L HA -0.234 4.106 4.340 0.000 0.000 0.216 25 L C 1.563 178.340 176.870 -0.154 0.000 1.073 25 L CA 1.956 56.459 54.840 -0.562 0.000 0.762 25 L CB -0.640 40.947 42.059 -0.786 0.000 0.889 25 L HN 0.726 nan 8.230 nan 0.000 0.433 26 Y N 0.470 120.599 120.300 -0.285 0.000 2.193 26 Y HA -0.270 4.280 4.550 0.000 0.000 0.285 26 Y C 2.576 178.382 175.900 -0.157 0.000 1.166 26 Y CA 1.322 59.318 58.100 -0.173 0.000 1.181 26 Y CB -0.884 37.501 38.460 -0.125 0.000 0.976 26 Y HN 0.324 nan 8.280 nan 0.000 0.520 27 K N -1.386 119.000 120.400 -0.023 0.000 2.057 27 K HA -0.234 4.086 4.320 0.000 0.000 0.207 27 K C 2.037 178.604 176.600 -0.057 0.000 1.049 27 K CA 1.609 57.862 56.287 -0.058 0.000 0.931 27 K CB -0.551 31.897 32.500 -0.087 0.000 0.714 27 K HN 0.275 nan 8.250 nan 0.000 0.440 28 Y N 1.804 121.948 120.300 -0.260 0.000 2.242 28 Y HA -0.107 4.444 4.550 0.000 0.000 0.291 28 Y C 1.702 177.559 175.900 -0.072 0.000 1.137 28 Y CA 1.219 59.210 58.100 -0.182 0.000 1.181 28 Y CB 0.084 38.379 38.460 -0.275 0.000 0.989 28 Y HN 0.048 nan 8.280 nan 0.000 0.527 29 I N -0.659 119.859 120.570 -0.085 0.000 3.904 29 I HA 0.167 4.338 4.170 0.000 0.000 0.333 29 I C 0.358 176.377 176.117 -0.162 0.000 1.361 29 I CA -0.238 60.980 61.300 -0.138 0.000 1.116 29 I CB -0.734 37.234 38.000 -0.054 0.000 1.028 29 I HN 0.103 nan 8.210 nan 0.000 0.398 30 E N 2.615 122.725 120.200 -0.149 0.000 2.480 30 E HA -0.109 4.241 4.350 0.000 0.000 0.258 30 E C -0.188 176.335 176.600 -0.129 0.000 0.984 30 E CA 0.369 56.683 56.400 -0.143 0.000 0.930 30 E CB -0.029 29.610 29.700 -0.102 0.000 0.936 30 E HN 0.670 nan 8.360 nan 0.000 0.466 31 N N 1.731 120.351 118.700 -0.132 0.000 2.741 31 N HA -0.176 4.564 4.740 0.000 0.000 0.251 31 N C -1.311 174.147 175.510 -0.086 0.000 1.112 31 N CA 0.896 53.886 53.050 -0.100 0.000 0.750 31 N CB -0.787 37.663 38.487 -0.061 0.000 1.119 31 N HN 0.368 nan 8.380 nan 0.000 0.561 32 S N -0.932 114.696 115.700 -0.119 0.000 2.548 32 S HA 0.472 4.942 4.470 0.000 0.000 0.286 32 S C -0.471 174.071 174.600 -0.096 0.000 1.098 32 S CA -0.794 57.374 58.200 -0.054 0.000 0.930 32 S CB 1.018 64.179 63.200 -0.066 0.000 1.070 32 S HN 0.270 nan 8.310 nan 0.000 0.480 33 W N 1.889 123.144 121.300 -0.075 0.000 2.158 33 W HA 0.512 5.172 4.660 0.000 0.000 0.339 33 W C 0.469 176.968 176.519 -0.033 0.000 1.294 33 W CA 0.104 57.415 57.345 -0.056 0.000 1.231 33 W CB 0.318 29.762 29.460 -0.025 0.000 1.143 33 W HN 0.686 nan 8.180 nan 0.000 0.571 34 A N 3.303 126.230 122.820 0.178 0.000 2.435 34 A HA 0.831 5.152 4.320 0.000 0.000 0.304 34 A C -1.426 176.205 177.584 0.078 0.000 1.064 34 A CA -0.845 51.253 52.037 0.101 0.000 0.727 34 A CB 1.053 20.061 19.000 0.013 0.000 1.284 34 A HN 0.544 nan 8.150 nan 0.000 0.415 35 I N 2.166 122.740 120.570 0.006 0.000 2.382 35 I HA 0.322 4.492 4.170 0.000 0.000 0.286 35 I C -0.730 175.379 176.117 -0.013 0.000 1.002 35 I CA -0.351 60.871 61.300 -0.130 0.000 1.135 35 I CB 1.578 39.373 38.000 -0.342 0.000 1.288 35 I HN 0.619 nan 8.210 nan 0.000 0.448 36 L N 8.356 129.560 121.223 -0.032 0.000 2.275 36 L HA 0.578 4.918 4.340 0.000 0.000 0.288 36 L C -1.089 175.859 176.870 0.129 0.000 1.046 36 L CA -0.429 54.428 54.840 0.028 0.000 0.805 36 L CB 0.672 42.675 42.059 -0.093 0.000 1.193 36 L HN 0.521 nan 8.230 nan 0.000 0.426 37 F N 2.839 122.788 119.950 -0.002 0.000 2.529 37 F HA 0.764 5.292 4.527 0.000 0.000 0.320 37 F C -0.222 175.643 175.800 0.110 0.000 1.118 37 F CA -0.678 57.321 58.000 -0.001 0.000 0.915 37 F CB 1.196 40.157 39.000 -0.064 0.000 1.161 37 F HN 0.441 nan 8.300 nan 0.000 0.445 38 S N 2.473 118.237 115.700 0.106 0.000 2.722 38 S HA 0.723 5.193 4.470 0.000 0.000 0.292 38 S C -1.043 173.706 174.600 0.249 0.000 1.135 38 S CA -0.485 57.786 58.200 0.118 0.000 1.003 38 S CB 1.312 64.538 63.200 0.044 0.000 1.067 38 S HN 1.113 nan 8.310 nan 0.000 0.546 39 H N -1.589 117.579 119.070 0.163 0.000 3.046 39 H HA 0.421 4.977 4.556 0.000 0.000 0.363 39 H C -3.003 172.381 175.328 0.094 0.000 1.203 39 H CA -1.833 54.303 56.048 0.147 0.000 1.169 39 H CB 0.894 30.774 29.762 0.196 0.000 1.851 39 H HN 0.387 nan 8.280 nan 0.000 0.546 40 P HA -0.161 nan 4.420 nan 0.000 0.210 40 P C 0.114 177.371 177.300 -0.070 0.000 1.185 40 P CA 1.072 64.171 63.100 -0.002 0.000 0.924 40 P CB 0.381 32.106 31.700 0.042 0.000 0.786 41 N N -0.780 117.916 118.700 -0.007 0.000 2.260 41 N HA 0.172 4.912 4.740 0.000 0.000 0.293 41 N C -1.130 174.212 175.510 -0.280 0.000 1.058 41 N CA -0.537 52.453 53.050 -0.101 0.000 0.824 41 N CB 1.010 39.447 38.487 -0.083 0.000 1.551 41 N HN -0.253 nan 8.380 nan 0.000 0.475 42 D N 1.163 121.280 120.400 -0.471 0.000 2.390 42 D HA 0.104 4.744 4.640 0.000 0.000 0.236 42 D C 0.359 176.007 176.300 -1.087 0.000 1.189 42 D CA 0.733 53.907 54.000 -1.377 0.000 0.887 42 D CB 0.047 40.335 40.800 -0.855 0.000 1.198 42 D HN 0.527 nan 8.370 nan 0.000 0.444 43 F N -1.969 117.027 119.950 -1.590 0.000 3.091 43 F HA -0.245 4.282 4.527 0.000 0.000 0.288 43 F C 0.644 176.278 175.800 -0.277 0.000 0.907 43 F CA 0.708 58.381 58.000 -0.545 0.000 1.028 43 F CB -2.507 36.328 39.000 -0.274 0.000 1.022 43 F HN 0.229 nan 8.300 nan 0.000 0.665 44 T N -3.057 111.405 114.554 -0.153 0.000 2.907 44 T HA 0.599 4.949 4.350 0.000 0.000 0.292 44 T C -1.420 173.291 174.700 0.018 0.000 1.043 44 T CA -1.573 60.504 62.100 -0.038 0.000 1.003 44 T CB 3.132 71.965 68.868 -0.058 0.000 1.084 44 T HN -0.188 nan 8.240 nan 0.000 0.483 45 P HA -0.018 nan 4.420 nan 0.000 0.217 45 P C 1.595 178.883 177.300 -0.019 0.000 1.151 45 P CA 0.455 63.546 63.100 -0.014 0.000 0.828 45 P CB -0.024 31.666 31.700 -0.017 0.000 0.788 46 V N 0.534 120.461 119.914 0.022 0.000 2.323 46 V HA -0.213 3.907 4.120 0.000 0.000 0.244 46 V C 2.932 179.068 176.094 0.069 0.000 1.041 46 V CA 1.954 64.279 62.300 0.041 0.000 1.025 46 V CB -1.493 30.369 31.823 0.064 0.000 0.656 46 V HN 0.154 nan 8.190 nan 0.000 0.451 47 C N -0.147 119.217 119.300 0.107 0.000 2.401 47 C HA -0.193 4.267 4.460 0.000 0.000 0.276 47 C C 2.947 178.078 174.990 0.235 0.000 1.233 47 C CA 1.727 60.852 59.018 0.178 0.000 1.753 47 C CB -1.465 26.357 27.740 0.137 0.000 2.029 47 C HN 0.620 nan 8.230 nan 0.000 0.478 48 T N 0.994 115.690 114.554 0.236 0.000 2.777 48 T HA -0.175 4.175 4.350 0.000 0.000 0.266 48 T C 1.993 176.633 174.700 -0.099 0.000 1.040 48 T CA 2.281 64.424 62.100 0.071 0.000 1.141 48 T CB -0.657 68.225 68.868 0.023 0.000 0.868 48 T HN 0.839 nan 8.240 nan 0.000 0.444 49 T N 0.924 115.402 114.554 -0.127 0.000 2.788 49 T HA -0.097 4.253 4.350 0.000 0.000 0.268 49 T C 1.750 176.492 174.700 0.071 0.000 1.044 49 T CA 1.270 63.369 62.100 -0.000 0.000 1.139 49 T CB -0.328 68.553 68.868 0.021 0.000 0.867 49 T HN 0.463 nan 8.240 nan 0.000 0.454 50 E N 0.677 120.905 120.200 0.047 0.000 2.028 50 E HA 0.033 4.383 4.350 0.000 0.000 0.190 50 E C 2.226 178.833 176.600 0.011 0.000 0.984 50 E CA 0.962 57.380 56.400 0.031 0.000 0.800 50 E CB -0.248 29.488 29.700 0.060 0.000 0.758 50 E HN 0.345 nan 8.360 nan 0.000 0.448 51 L N 0.969 122.208 121.223 0.027 0.000 2.083 51 L HA -0.192 4.148 4.340 0.000 0.000 0.209 51 L C 2.376 179.338 176.870 0.153 0.000 1.083 51 L CA 1.586 56.467 54.840 0.069 0.000 0.752 51 L CB -0.545 41.413 42.059 -0.168 0.000 0.899 51 L HN 0.098 nan 8.230 nan 0.000 0.433 52 A N -0.759 122.106 122.820 0.075 0.000 1.883 52 A HA -0.267 4.053 4.320 0.000 0.000 0.217 52 A C 2.294 179.949 177.584 0.118 0.000 1.186 52 A CA 1.917 54.045 52.037 0.151 0.000 0.624 52 A CB -0.552 18.601 19.000 0.255 0.000 0.822 52 A HN 0.385 nan 8.150 nan 0.000 0.444 53 E N 0.141 120.386 120.200 0.075 0.000 2.051 53 E HA -0.128 4.222 4.350 0.000 0.000 0.192 53 E C 1.858 178.453 176.600 -0.007 0.000 0.991 53 E CA 1.377 57.788 56.400 0.020 0.000 0.799 53 E CB -0.432 29.260 29.700 -0.013 0.000 0.748 53 E HN 0.592 nan 8.360 nan 0.000 0.449 54 L N -0.631 120.559 121.223 -0.054 0.000 2.083 54 L HA -0.060 4.281 4.340 0.000 0.000 0.209 54 L C 2.446 179.253 176.870 -0.105 0.000 1.083 54 L CA 1.195 55.957 54.840 -0.129 0.000 0.752 54 L CB -0.718 41.111 42.059 -0.383 0.000 0.899 54 L HN 0.278 nan 8.230 nan 0.000 0.433 55 G N 0.141 108.894 108.800 -0.080 0.000 2.440 55 G HA2 -0.249 3.712 3.960 0.000 0.000 0.218 55 G HA3 -0.249 3.712 3.960 0.000 0.000 0.218 55 G C 1.691 176.560 174.900 -0.051 0.000 1.154 55 G CA 0.646 45.627 45.100 -0.198 0.000 0.767 55 G HN 0.324 nan 8.290 nan 0.000 0.552 56 K N -0.400 120.011 120.400 0.017 0.000 2.097 56 K HA 0.092 4.412 4.320 0.000 0.000 0.206 56 K C 2.355 178.983 176.600 0.047 0.000 1.049 56 K CA 1.073 57.376 56.287 0.026 0.000 0.933 56 K CB -0.151 32.361 32.500 0.019 0.000 0.717 56 K HN 0.302 nan 8.250 nan 0.000 0.442 57 M N -0.203 119.447 119.600 0.083 0.000 2.495 57 M HA -0.026 4.454 4.480 0.000 0.000 0.237 57 M C 1.707 178.165 176.300 0.264 0.000 1.131 57 M CA 0.359 55.744 55.300 0.141 0.000 1.032 57 M CB -0.059 32.675 32.600 0.223 0.000 1.513 57 M HN 0.264 nan 8.290 nan 0.000 0.488 58 H N 0.980 120.094 119.070 0.074 0.000 2.352 58 H HA -0.194 4.363 4.556 0.000 0.000 0.299 58 H C 1.874 177.260 175.328 0.098 0.000 1.097 58 H CA 1.763 57.848 56.048 0.062 0.000 1.311 58 H CB 0.269 29.960 29.762 -0.119 0.000 1.377 58 H HN 0.463 nan 8.280 nan 0.000 0.504 59 E N -0.015 120.177 120.200 -0.013 0.000 2.085 59 E HA -0.181 4.169 4.350 0.000 0.000 0.194 59 E C 1.716 178.272 176.600 -0.073 0.000 0.994 59 E CA 1.334 57.688 56.400 -0.076 0.000 0.801 59 E CB 0.091 29.765 29.700 -0.043 0.000 0.743 59 E HN 0.545 nan 8.360 nan 0.000 0.453 60 D N -0.284 120.072 120.400 -0.073 0.000 2.133 60 D HA -0.188 4.452 4.640 0.000 0.000 0.195 60 D C 1.707 177.846 176.300 -0.269 0.000 0.997 60 D CA 1.089 54.975 54.000 -0.190 0.000 0.840 60 D CB -0.388 40.235 40.800 -0.294 0.000 0.947 60 D HN 0.227 nan 8.370 nan 0.000 0.452 61 F N 0.191 120.089 119.950 -0.085 0.000 2.098 61 F HA -0.053 4.474 4.527 0.000 0.000 0.294 61 F C 2.310 178.044 175.800 -0.110 0.000 1.107 61 F CA 0.237 58.189 58.000 -0.080 0.000 1.234 61 F CB -0.613 38.359 39.000 -0.047 0.000 1.002 61 F HN -0.101 nan 8.300 nan 0.000 0.472 62 L N 0.871 122.088 121.223 -0.009 0.000 2.081 62 L HA -0.231 4.109 4.340 0.000 0.000 0.212 62 L C 2.365 179.202 176.870 -0.055 0.000 1.080 62 L CA 1.827 56.611 54.840 -0.093 0.000 0.754 62 L CB -0.949 40.974 42.059 -0.226 0.000 0.893 62 L HN 0.209 nan 8.230 nan 0.000 0.433 63 K N -1.057 119.305 120.400 -0.062 0.000 2.432 63 K HA -0.042 4.278 4.320 0.000 0.000 0.196 63 K C 1.289 177.862 176.600 -0.044 0.000 1.038 63 K CA 0.926 57.181 56.287 -0.054 0.000 0.986 63 K CB -0.166 32.297 32.500 -0.061 0.000 0.782 63 K HN 0.312 nan 8.250 nan 0.000 0.485 64 L N 1.406 122.601 121.223 -0.047 0.000 2.685 64 L HA 0.137 4.477 4.340 0.000 0.000 0.233 64 L C -0.113 176.757 176.870 0.001 0.000 1.173 64 L CA -0.355 54.455 54.840 -0.050 0.000 0.961 64 L CB -0.872 41.125 42.059 -0.104 0.000 1.217 64 L HN 0.352 nan 8.230 nan 0.000 0.478 65 N N 0.175 118.891 118.700 0.028 0.000 2.740 65 N HA -0.229 4.511 4.740 0.000 0.000 0.248 65 N C -0.763 174.831 175.510 0.140 0.000 1.062 65 N CA 0.463 53.556 53.050 0.071 0.000 0.704 65 N CB -1.406 37.144 38.487 0.105 0.000 0.968 65 N HN 0.396 nan 8.380 nan 0.000 0.547 66 C N 1.263 120.642 119.300 0.131 0.000 2.396 66 C HA 0.565 5.025 4.460 0.000 0.000 0.321 66 C C -0.258 174.814 174.990 0.136 0.000 1.233 66 C CA -1.092 58.047 59.018 0.201 0.000 1.440 66 C CB 0.520 28.429 27.740 0.281 0.000 2.110 66 C HN 0.237 nan 8.230 nan 0.000 0.473 67 K N 4.845 125.307 120.400 0.104 0.000 2.185 67 K HA 0.541 4.861 4.320 0.000 0.000 0.271 67 K C -0.612 176.084 176.600 0.159 0.000 1.013 67 K CA -0.073 56.291 56.287 0.128 0.000 0.943 67 K CB 0.933 33.484 32.500 0.084 0.000 0.998 67 K HN 0.697 nan 8.250 nan 0.000 0.468 68 L N 3.447 124.807 121.223 0.229 0.000 2.317 68 L HA 0.528 4.868 4.340 0.000 0.000 0.281 68 L C -0.291 176.744 176.870 0.274 0.000 1.024 68 L CA -0.927 54.025 54.840 0.186 0.000 0.810 68 L CB 0.874 42.969 42.059 0.059 0.000 1.240 68 L HN 0.391 nan 8.230 nan 0.000 0.427 69 I N 1.847 122.550 120.570 0.223 0.000 2.478 69 I HA 0.471 4.641 4.170 0.000 0.000 0.287 69 I C 0.573 176.427 176.117 -0.438 0.000 1.042 69 I CA -0.082 61.209 61.300 -0.015 0.000 1.067 69 I CB 1.905 39.957 38.000 0.086 0.000 1.233 69 I HN 0.583 nan 8.210 nan 0.000 0.431 70 G N 4.273 112.684 108.800 -0.649 0.000 2.580 70 G HA2 0.661 4.621 3.960 0.000 0.000 0.278 70 G HA3 0.661 4.621 3.960 0.000 0.000 0.278 70 G C -1.348 173.334 174.900 -0.362 0.000 1.212 70 G CA -0.253 44.257 45.100 -0.983 0.000 0.939 70 G HN 0.520 nan 8.290 nan 0.000 0.513 71 F N 0.518 120.229 119.950 -0.399 0.000 2.688 71 F HA 0.460 4.988 4.527 0.000 0.000 0.332 71 F C -0.281 175.355 175.800 -0.274 0.000 1.131 71 F CA -0.460 57.389 58.000 -0.252 0.000 1.113 71 F CB 1.232 40.104 39.000 -0.214 0.000 1.359 71 F HN 0.871 nan 8.300 nan 0.000 0.551 72 S N 2.891 118.382 115.700 -0.348 0.000 2.656 72 S HA 0.427 4.897 4.470 0.000 0.000 0.273 72 S C -0.665 173.743 174.600 -0.320 0.000 1.168 72 S CA -0.696 57.322 58.200 -0.304 0.000 0.817 72 S CB 1.504 64.340 63.200 -0.606 0.000 1.146 72 S HN 0.719 nan 8.310 nan 0.000 0.475 73 C N 1.573 120.758 119.300 -0.192 0.000 2.524 73 C HA 0.387 4.847 4.460 0.000 0.000 0.301 73 C C 0.743 175.630 174.990 -0.171 0.000 1.296 73 C CA -0.476 58.439 59.018 -0.173 0.000 1.683 73 C CB -2.860 24.832 27.740 -0.080 0.000 1.764 73 C HN 0.722 nan 8.230 nan 0.000 0.597 74 N N 0.786 119.373 118.700 -0.187 0.000 2.476 74 N HA 0.357 5.097 4.740 0.000 0.000 0.275 74 N C 0.272 175.543 175.510 -0.399 0.000 1.190 74 N CA -0.155 52.762 53.050 -0.220 0.000 0.977 74 N CB 0.646 39.048 38.487 -0.141 0.000 1.200 74 N HN 0.327 nan 8.380 nan 0.000 0.515 75 S N -0.298 115.213 115.700 -0.316 0.000 2.600 75 S HA 0.081 4.551 4.470 0.000 0.000 0.265 75 S C 1.100 175.430 174.600 -0.450 0.000 1.325 75 S CA -0.548 57.470 58.200 -0.303 0.000 1.002 75 S CB 1.165 64.273 63.200 -0.153 0.000 0.921 75 S HN 0.680 nan 8.310 nan 0.000 0.554 76 K N 0.515 120.741 120.400 -0.289 0.000 2.063 76 K HA -0.183 4.137 4.320 0.000 0.000 0.208 76 K C 1.654 178.213 176.600 -0.069 0.000 1.048 76 K CA 1.919 58.100 56.287 -0.177 0.000 0.928 76 K CB -0.309 32.146 32.500 -0.075 0.000 0.713 76 K HN 0.704 nan 8.250 nan 0.000 0.442 77 E N 0.195 120.367 120.200 -0.047 0.000 2.106 77 E HA -0.130 4.220 4.350 0.000 0.000 0.192 77 E C 1.965 178.612 176.600 0.078 0.000 0.984 77 E CA 1.129 57.539 56.400 0.017 0.000 0.806 77 E CB -0.320 29.386 29.700 0.010 0.000 0.750 77 E HN 0.207 nan 8.360 nan 0.000 0.458 78 S N -0.233 115.505 115.700 0.063 0.000 2.353 78 S HA -0.243 4.227 4.470 0.000 0.000 0.222 78 S C 1.781 176.495 174.600 0.191 0.000 1.035 78 S CA 1.371 59.685 58.200 0.191 0.000 1.025 78 S CB -0.273 62.993 63.200 0.110 0.000 0.902 78 S HN 0.326 nan 8.310 nan 0.000 0.440 79 H N 1.657 120.756 119.070 0.048 0.000 2.319 79 H HA -0.032 4.525 4.556 0.000 0.000 0.299 79 H C 2.084 177.396 175.328 -0.027 0.000 1.092 79 H CA 1.715 57.787 56.048 0.040 0.000 1.302 79 H CB -0.942 28.827 29.762 0.011 0.000 1.373 79 H HN 0.474 nan 8.280 nan 0.000 0.497 80 D N 0.208 120.682 120.400 0.123 0.000 2.144 80 D HA -0.119 4.521 4.640 0.000 0.000 0.199 80 D C 2.236 178.556 176.300 0.033 0.000 0.984 80 D CA 1.085 55.111 54.000 0.042 0.000 0.834 80 D CB 0.039 40.870 40.800 0.052 0.000 0.955 80 D HN 0.224 nan 8.370 nan 0.000 0.465 81 K N -0.052 120.421 120.400 0.122 0.000 2.076 81 K HA -0.106 4.214 4.320 0.000 0.000 0.204 81 K C 1.838 178.543 176.600 0.175 0.000 1.051 81 K CA 0.569 56.971 56.287 0.192 0.000 0.949 81 K CB -0.489 32.215 32.500 0.341 0.000 0.726 81 K HN 0.089 nan 8.250 nan 0.000 0.443 82 W N 1.276 122.422 121.300 -0.257 0.000 2.363 82 W HA -0.069 4.591 4.660 0.000 0.000 0.296 82 W C 1.397 177.651 176.519 -0.441 0.000 1.212 82 W CA 1.300 58.236 57.345 -0.682 0.000 1.260 82 W CB -0.434 28.329 29.460 -1.162 0.000 1.131 82 W HN 0.073 nan 8.180 nan 0.000 0.530 83 I N 0.964 121.218 120.570 -0.526 0.000 2.248 83 I HA -0.356 3.815 4.170 0.000 0.000 0.248 83 I C 2.327 178.152 176.117 -0.487 0.000 1.107 83 I CA 1.772 62.604 61.300 -0.780 0.000 1.373 83 I CB -0.445 37.109 38.000 -0.743 0.000 1.055 83 I HN -0.002 nan 8.210 nan 0.000 0.418 84 E N 0.407 120.472 120.200 -0.225 0.000 2.152 84 E HA -0.190 4.160 4.350 0.000 0.000 0.192 84 E C 1.573 178.144 176.600 -0.047 0.000 0.983 84 E CA 1.042 57.389 56.400 -0.089 0.000 0.818 84 E CB -0.270 29.424 29.700 -0.011 0.000 0.758 84 E HN 0.536 nan 8.360 nan 0.000 0.467 85 D N 1.168 121.525 120.400 -0.070 0.000 2.097 85 D HA -0.102 4.538 4.640 0.000 0.000 0.195 85 D C 2.123 178.387 176.300 -0.060 0.000 0.989 85 D CA 0.747 54.755 54.000 0.012 0.000 0.827 85 D CB -0.330 40.541 40.800 0.117 0.000 0.966 85 D HN 0.168 nan 8.370 nan 0.000 0.456 86 I N 0.681 120.996 120.570 -0.424 0.000 2.208 86 I HA -0.271 3.899 4.170 0.000 0.000 0.245 86 I C 2.206 178.234 176.117 -0.148 0.000 1.097 86 I CA 1.215 62.246 61.300 -0.448 0.000 1.363 86 I CB -0.120 37.280 38.000 -1.001 0.000 1.051 86 I HN -0.053 nan 8.210 nan 0.000 0.413 87 K N -0.245 120.075 120.400 -0.133 0.000 2.057 87 K HA -0.226 4.094 4.320 0.000 0.000 0.207 87 K C 2.184 178.826 176.600 0.070 0.000 1.049 87 K CA 1.631 57.928 56.287 0.017 0.000 0.931 87 K CB -0.338 32.183 32.500 0.035 0.000 0.714 87 K HN 0.259 nan 8.250 nan 0.000 0.440 88 Y N 0.108 120.402 120.300 -0.010 0.000 2.133 88 Y HA -0.299 4.251 4.550 0.000 0.000 0.287 88 Y C 2.237 178.160 175.900 0.038 0.000 1.134 88 Y CA 1.439 59.550 58.100 0.019 0.000 1.133 88 Y CB -0.506 37.975 38.460 0.036 0.000 0.987 88 Y HN 0.093 nan 8.280 nan 0.000 0.502 89 Y N 0.366 120.669 120.300 0.006 0.000 2.165 89 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 89 Y C 2.333 178.160 175.900 -0.122 0.000 1.155 89 Y CA 1.984 60.039 58.100 -0.074 0.000 1.164 89 Y CB -0.754 37.714 38.460 0.015 0.000 0.978 89 Y HN 0.151 nan 8.280 nan 0.000 0.513 90 G N -0.744 108.002 108.800 -0.089 0.000 3.042 90 G HA2 -0.014 3.946 3.960 0.000 0.000 0.212 90 G HA3 -0.014 3.946 3.960 0.000 0.000 0.212 90 G C 0.357 175.179 174.900 -0.131 0.000 1.166 90 G CA 0.134 45.163 45.100 -0.118 0.000 0.767 90 G HN 0.350 nan 8.290 nan 0.000 0.546 91 K N -0.863 119.440 120.400 -0.160 0.000 3.150 91 K HA -0.150 4.170 4.320 0.000 0.000 0.267 91 K C -0.341 176.234 176.600 -0.042 0.000 1.028 91 K CA 0.218 56.431 56.287 -0.124 0.000 0.753 91 K CB -1.828 30.583 32.500 -0.148 0.000 1.288 91 K HN 0.324 nan 8.250 nan 0.000 0.473 92 L N -0.412 120.813 121.223 0.005 0.000 2.334 92 L HA 0.334 4.674 4.340 0.000 0.000 0.272 92 L C 0.939 177.846 176.870 0.062 0.000 1.020 92 L CA -0.745 54.126 54.840 0.051 0.000 0.812 92 L CB 1.507 43.639 42.059 0.122 0.000 1.264 92 L HN 0.116 nan 8.230 nan 0.000 0.439 93 N N 0.065 118.803 118.700 0.064 0.000 2.143 93 N HA 0.145 4.886 4.740 0.000 0.000 0.222 93 N C -0.691 174.865 175.510 0.076 0.000 1.264 93 N CA -0.099 52.988 53.050 0.062 0.000 0.897 93 N CB 0.872 39.384 38.487 0.041 0.000 1.092 93 N HN 0.380 nan 8.380 nan 0.000 0.516 94 K N 0.531 120.987 120.400 0.093 0.000 2.656 94 K HA 0.085 4.405 4.320 0.000 0.000 0.253 94 K C -1.946 174.725 176.600 0.119 0.000 1.002 94 K CA -0.530 55.814 56.287 0.095 0.000 0.880 94 K CB 1.148 33.682 32.500 0.056 0.000 1.232 94 K HN 0.004 nan 8.250 nan 0.000 0.456 95 W N 5.037 126.319 121.300 -0.029 0.000 2.351 95 W HA 0.228 4.889 4.660 0.000 0.000 0.311 95 W C -0.291 176.195 176.519 -0.055 0.000 1.168 95 W CA 0.062 57.367 57.345 -0.067 0.000 1.200 95 W CB 1.413 30.813 29.460 -0.100 0.000 1.221 95 W HN 0.831 nan 8.180 nan 0.000 0.519 96 E N 3.360 123.088 120.200 -0.787 0.000 2.603 96 E HA 0.122 4.472 4.350 0.000 0.000 0.218 96 E C 0.141 176.378 176.600 -0.605 0.000 0.878 96 E CA -0.090 56.033 56.400 -0.462 0.000 1.348 96 E CB 0.841 30.376 29.700 -0.276 0.000 1.318 96 E HN 0.309 nan 8.360 nan 0.000 0.673 97 I N 5.000 124.883 120.570 -1.145 0.000 2.379 97 I HA 0.125 4.295 4.170 0.000 0.000 0.290 97 I C -2.221 173.801 176.117 -0.158 0.000 1.063 97 I CA -2.010 58.907 61.300 -0.638 0.000 1.351 97 I CB 0.400 38.039 38.000 -0.601 0.000 1.410 97 I HN -0.215 nan 8.210 nan 0.000 0.505 98 P HA 0.193 nan 4.420 nan 0.000 0.271 98 P C -0.636 176.517 177.300 -0.245 0.000 1.220 98 P CA 0.167 63.140 63.100 -0.212 0.000 0.768 98 P CB 0.644 32.061 31.700 -0.472 0.000 0.848 99 I N 3.337 123.799 120.570 -0.181 0.000 2.355 99 I HA 0.221 4.392 4.170 0.000 0.000 0.288 99 I C 0.473 176.457 176.117 -0.222 0.000 0.999 99 I CA -1.201 59.941 61.300 -0.263 0.000 1.163 99 I CB 1.730 39.492 38.000 -0.398 0.000 1.316 99 I HN 0.011 nan 8.210 nan 0.000 0.454 100 V N 5.288 125.026 119.914 -0.294 0.000 2.811 100 V HA 0.066 4.186 4.120 0.000 0.000 0.302 100 V C 0.136 176.089 176.094 -0.234 0.000 1.063 100 V CA -0.198 61.924 62.300 -0.297 0.000 1.088 100 V CB 1.229 32.889 31.823 -0.272 0.000 0.982 100 V HN 0.816 nan 8.190 nan 0.000 0.485 101 C N 3.576 122.735 119.300 -0.235 0.000 2.319 101 C HA 0.469 4.929 4.460 0.000 0.000 0.335 101 C C 0.470 175.205 174.990 -0.425 0.000 1.274 101 C CA -0.576 58.256 59.018 -0.311 0.000 1.806 101 C CB 0.445 28.020 27.740 -0.274 0.000 2.329 101 C HN 0.937 nan 8.230 nan 0.000 0.524 102 D N 0.784 120.887 120.400 -0.495 0.000 2.861 102 D HA 0.135 4.775 4.640 0.000 0.000 0.357 102 D C 1.103 177.269 176.300 -0.223 0.000 1.250 102 D CA -0.145 53.612 54.000 -0.406 0.000 0.802 102 D CB 0.178 40.632 40.800 -0.577 0.000 1.141 102 D HN 0.616 nan 8.370 nan 0.000 0.489 103 E N -0.584 119.505 120.200 -0.185 0.000 2.153 103 E HA -0.154 4.196 4.350 0.000 0.000 0.194 103 E C 1.665 178.213 176.600 -0.087 0.000 0.988 103 E CA 1.209 57.530 56.400 -0.131 0.000 0.811 103 E CB 0.191 29.818 29.700 -0.121 0.000 0.746 103 E HN 0.424 nan 8.360 nan 0.000 0.466 104 S N 0.252 115.906 115.700 -0.076 0.000 2.522 104 S HA -0.057 4.413 4.470 0.000 0.000 0.227 104 S C 0.876 175.457 174.600 -0.032 0.000 0.986 104 S CA 0.100 58.271 58.200 -0.047 0.000 0.929 104 S CB -0.029 63.147 63.200 -0.040 0.000 0.769 104 S HN 0.177 nan 8.310 nan 0.000 0.529 105 R N -0.145 120.336 120.500 -0.032 0.000 3.953 105 R HA -0.239 4.101 4.340 0.000 0.000 0.340 105 R C 0.502 176.813 176.300 0.020 0.000 1.195 105 R CA 1.306 57.410 56.100 0.006 0.000 0.929 105 R CB -2.572 27.735 30.300 0.013 0.000 1.402 105 R HN 0.625 nan 8.270 nan 0.000 0.540 106 E N 1.107 121.309 120.200 0.002 0.000 2.031 106 E HA -0.067 4.284 4.350 0.000 0.000 0.193 106 E C 2.082 178.693 176.600 0.019 0.000 0.994 106 E CA 1.712 58.115 56.400 0.006 0.000 0.800 106 E CB -0.098 29.599 29.700 -0.006 0.000 0.752 106 E HN 0.401 nan 8.360 nan 0.000 0.447 107 L N 0.219 121.460 121.223 0.030 0.000 2.056 107 L HA -0.141 4.199 4.340 0.000 0.000 0.207 107 L C 2.551 179.465 176.870 0.074 0.000 1.078 107 L CA 0.889 55.752 54.840 0.038 0.000 0.749 107 L CB -0.503 41.590 42.059 0.056 0.000 0.901 107 L HN 0.170 nan 8.230 nan 0.000 0.433 108 A N 0.563 123.491 122.820 0.179 0.000 1.933 108 A HA -0.230 4.090 4.320 0.000 0.000 0.218 108 A C 1.979 179.593 177.584 0.050 0.000 1.175 108 A CA 2.205 54.305 52.037 0.104 0.000 0.628 108 A CB -0.740 18.361 19.000 0.168 0.000 0.814 108 A HN 0.510 nan 8.150 nan 0.000 0.444 109 N N -0.729 117.999 118.700 0.048 0.000 2.171 109 N HA -0.106 4.634 4.740 0.000 0.000 0.184 109 N C 1.820 177.356 175.510 0.043 0.000 1.021 109 N CA 1.332 54.405 53.050 0.039 0.000 0.854 109 N CB -0.145 38.359 38.487 0.028 0.000 0.994 109 N HN 0.587 nan 8.380 nan 0.000 0.426 110 K N 1.257 121.680 120.400 0.037 0.000 2.057 110 K HA -0.049 4.271 4.320 0.000 0.000 0.206 110 K C 1.533 178.209 176.600 0.125 0.000 1.050 110 K CA 0.956 57.279 56.287 0.060 0.000 0.935 110 K CB -0.019 32.501 32.500 0.033 0.000 0.715 110 K HN 0.165 nan 8.250 nan 0.000 0.439 111 L N 0.806 122.056 121.223 0.044 0.000 2.395 111 L HA 0.015 4.355 4.340 0.000 0.000 0.218 111 L C 0.326 177.323 176.870 0.211 0.000 1.130 111 L CA 0.455 55.337 54.840 0.071 0.000 0.826 111 L CB -0.178 41.814 42.059 -0.113 0.000 0.941 111 L HN 0.211 nan 8.230 nan 0.000 0.451 112 K N 0.773 121.253 120.400 0.133 0.000 3.125 112 K HA -0.181 4.140 4.320 0.000 0.000 0.268 112 K C 0.510 177.178 176.600 0.114 0.000 1.078 112 K CA 0.878 57.236 56.287 0.119 0.000 0.775 112 K CB -1.963 30.613 32.500 0.127 0.000 1.253 112 K HN 0.561 nan 8.250 nan 0.000 0.486 113 I N -3.135 117.487 120.570 0.086 0.000 3.856 113 I HA 0.232 4.403 4.170 0.000 0.000 0.333 113 I C 0.381 176.526 176.117 0.046 0.000 1.525 113 I CA -0.833 60.503 61.300 0.060 0.000 1.173 113 I CB 0.136 38.157 38.000 0.034 0.000 1.175 113 I HN -0.016 nan 8.210 nan 0.000 0.424 114 M N 2.174 121.803 119.600 0.049 0.000 2.243 114 M HA 0.215 4.695 4.480 0.000 0.000 0.341 114 M C -0.047 176.278 176.300 0.043 0.000 1.130 114 M CA 0.340 55.667 55.300 0.044 0.000 1.162 114 M CB 0.379 33.002 32.600 0.039 0.000 1.497 114 M HN 0.256 nan 8.290 nan 0.000 0.456 115 D N 1.259 121.683 120.400 0.040 0.000 2.372 115 D HA 0.003 4.643 4.640 0.000 0.000 0.243 115 D C 0.856 177.175 176.300 0.032 0.000 1.121 115 D CA 0.347 54.370 54.000 0.040 0.000 0.898 115 D CB 0.749 41.572 40.800 0.038 0.000 1.202 115 D HN 0.738 nan 8.370 nan 0.000 0.428 116 E N 1.525 121.743 120.200 0.031 0.000 2.204 116 E HA -0.262 4.088 4.350 0.000 0.000 0.195 116 E C 1.139 177.750 176.600 0.019 0.000 0.990 116 E CA 1.155 57.570 56.400 0.024 0.000 0.821 116 E CB 0.272 29.986 29.700 0.023 0.000 0.750 116 E HN 0.470 nan 8.360 nan 0.000 0.477 117 Q N -0.195 119.616 119.800 0.019 0.000 2.577 117 Q HA 0.111 4.451 4.340 0.000 0.000 0.242 117 Q C -0.311 175.695 176.000 0.011 0.000 0.818 117 Q CA -0.076 55.735 55.803 0.014 0.000 0.962 117 Q CB 0.647 29.393 28.738 0.014 0.000 1.272 117 Q HN -0.001 nan 8.270 nan 0.000 0.593 118 E N 1.844 122.052 120.200 0.014 0.000 2.376 118 E HA 0.146 4.497 4.350 0.000 0.000 0.266 118 E C -0.855 175.747 176.600 0.003 0.000 1.009 118 E CA 0.492 56.897 56.400 0.009 0.000 0.902 118 E CB 0.886 30.594 29.700 0.014 0.000 0.972 118 E HN 0.185 nan 8.360 nan 0.000 0.439 119 K N 1.885 122.283 120.400 -0.003 0.000 2.426 119 K HA 0.177 4.497 4.320 0.000 0.000 0.251 119 K C -0.503 176.087 176.600 -0.016 0.000 0.941 119 K CA -0.925 55.356 56.287 -0.009 0.000 0.808 119 K CB 1.488 33.984 32.500 -0.008 0.000 1.265 119 K HN 0.441 nan 8.250 nan 0.000 0.432 120 D N 0.811 121.198 120.400 -0.022 0.000 2.447 120 D HA 0.008 4.648 4.640 0.000 0.000 0.265 120 D C 1.049 177.332 176.300 -0.027 0.000 1.250 120 D CA -0.405 53.578 54.000 -0.029 0.000 1.046 120 D CB 0.484 41.262 40.800 -0.036 0.000 1.095 120 D HN 0.523 nan 8.370 nan 0.000 0.555 121 I N -0.724 119.827 120.570 -0.032 0.000 2.423 121 I HA -0.266 3.904 4.170 0.000 0.000 0.254 121 I C 1.734 177.833 176.117 -0.030 0.000 1.151 121 I CA 1.890 63.171 61.300 -0.033 0.000 1.421 121 I CB -0.181 37.794 38.000 -0.041 0.000 1.079 121 I HN 0.646 nan 8.210 nan 0.000 0.431 122 T N -2.565 111.971 114.554 -0.030 0.000 3.148 122 T HA 0.200 4.550 4.350 0.000 0.000 0.253 122 T C 1.448 176.135 174.700 -0.022 0.000 1.134 122 T CA 0.487 62.571 62.100 -0.027 0.000 1.051 122 T CB 0.153 69.003 68.868 -0.030 0.000 0.959 122 T HN 0.591 nan 8.240 nan 0.000 0.525 123 G N 0.947 109.735 108.800 -0.021 0.000 2.159 123 G HA2 -0.198 3.763 3.960 0.000 0.000 0.256 123 G HA3 -0.198 3.763 3.960 0.000 0.000 0.256 123 G C -0.103 174.788 174.900 -0.014 0.000 0.977 123 G CA 0.184 45.274 45.100 -0.016 0.000 0.652 123 G HN 0.625 nan 8.290 nan 0.000 0.531 124 L N 1.953 123.166 121.223 -0.018 0.000 2.357 124 L HA 0.465 4.805 4.340 0.000 0.000 0.273 124 L C -1.357 175.505 176.870 -0.013 0.000 1.080 124 L CA -2.280 52.550 54.840 -0.016 0.000 0.803 124 L CB 1.318 43.365 42.059 -0.021 0.000 1.174 124 L HN -0.044 nan 8.230 nan 0.000 0.443 125 P HA 0.213 nan 4.420 nan 0.000 0.272 125 P C -1.110 176.190 177.300 -0.001 0.000 1.230 125 P CA -0.169 62.931 63.100 -0.000 0.000 0.788 125 P CB 1.089 32.794 31.700 0.007 0.000 0.949 126 L N 0.325 121.550 121.223 0.004 0.000 2.301 126 L HA 0.467 4.807 4.340 0.000 0.000 0.264 126 L C 1.108 177.992 176.870 0.025 0.000 1.016 126 L CA -0.914 53.928 54.840 0.004 0.000 0.821 126 L CB 1.821 43.873 42.059 -0.012 0.000 1.346 126 L HN 0.377 nan 8.230 nan 0.000 0.429 127 T N -2.068 112.509 114.554 0.038 0.000 2.856 127 T HA 0.209 4.559 4.350 0.000 0.000 0.306 127 T C 0.535 175.265 174.700 0.050 0.000 1.062 127 T CA -0.873 61.259 62.100 0.054 0.000 1.083 127 T CB 0.808 69.729 68.868 0.088 0.000 0.984 127 T HN 0.765 nan 8.240 nan 0.000 0.542 128 C N 2.034 121.368 119.300 0.058 0.000 2.757 128 C HA 0.539 4.999 4.460 0.000 0.000 0.303 128 C C 0.857 175.906 174.990 0.099 0.000 1.745 128 C CA -1.296 57.769 59.018 0.078 0.000 2.052 128 C CB -0.552 27.235 27.740 0.078 0.000 1.970 128 C HN 0.944 nan 8.230 nan 0.000 0.586 129 R N 0.803 121.382 120.500 0.132 0.000 2.593 129 R HA 0.388 4.728 4.340 0.000 0.000 0.282 129 R C 0.148 176.491 176.300 0.071 0.000 1.300 129 R CA -0.151 56.035 56.100 0.144 0.000 1.221 129 R CB -0.150 30.264 30.300 0.190 0.000 1.157 129 R HN 0.876 nan 8.270 nan 0.000 0.555 130 C N 1.306 120.625 119.300 0.031 0.000 2.443 130 C HA 0.693 5.153 4.460 0.000 0.000 0.369 130 C C 0.028 174.957 174.990 -0.102 0.000 1.241 130 C CA -0.999 57.969 59.018 -0.083 0.000 2.413 130 C CB 0.029 27.700 27.740 -0.115 0.000 2.451 130 C HN 0.663 nan 8.230 nan 0.000 0.595 131 L N 1.808 122.886 121.223 -0.241 0.000 2.410 131 L HA 0.589 4.929 4.340 0.000 0.000 0.270 131 L C -0.979 175.686 176.870 -0.341 0.000 0.983 131 L CA -0.203 54.508 54.840 -0.215 0.000 0.822 131 L CB 1.655 43.596 42.059 -0.197 0.000 1.285 131 L HN 0.663 nan 8.230 nan 0.000 0.409 132 F N 2.318 122.213 119.950 -0.092 0.000 2.460 132 F HA 0.469 4.996 4.527 0.000 0.000 0.341 132 F C -0.336 175.394 175.800 -0.117 0.000 1.130 132 F CA -0.386 57.613 58.000 -0.001 0.000 0.962 132 F CB 1.256 40.255 39.000 -0.002 0.000 1.171 132 F HN 0.141 nan 8.300 nan 0.000 0.436 133 F N 4.652 124.742 119.950 0.232 0.000 2.411 133 F HA 0.542 5.069 4.527 0.000 0.000 0.355 133 F C 0.078 176.017 175.800 0.232 0.000 1.117 133 F CA -0.506 57.629 58.000 0.225 0.000 1.139 133 F CB 0.675 39.807 39.000 0.220 0.000 1.120 133 F HN 0.187 nan 8.300 nan 0.000 0.493 134 I N 2.682 123.432 120.570 0.301 0.000 2.498 134 I HA 0.287 4.457 4.170 0.000 0.000 0.290 134 I C -0.002 176.048 176.117 -0.112 0.000 1.032 134 I CA -0.706 60.651 61.300 0.095 0.000 1.073 134 I CB 2.098 40.065 38.000 -0.056 0.000 1.251 134 I HN 0.590 nan 8.210 nan 0.000 0.426 135 S N 4.925 120.374 115.700 -0.419 0.000 2.655 135 S HA 0.388 4.858 4.470 0.000 0.000 0.265 135 S C -2.001 172.085 174.600 -0.857 0.000 1.240 135 S CA -1.013 56.462 58.200 -1.208 0.000 0.986 135 S CB 0.890 63.516 63.200 -0.957 0.000 0.985 135 S HN 0.399 nan 8.310 nan 0.000 0.562 136 P HA 0.006 nan 4.420 nan 0.000 0.223 136 P C 0.444 177.551 177.300 -0.321 0.000 1.144 136 P CA 0.964 63.763 63.100 -0.501 0.000 0.783 136 P CB 0.016 31.490 31.700 -0.377 0.000 0.771 137 E N -1.378 118.654 120.200 -0.280 0.000 2.463 137 E HA 0.092 4.443 4.350 0.000 0.000 0.193 137 E C 0.414 176.909 176.600 -0.174 0.000 1.041 137 E CA -0.036 56.260 56.400 -0.175 0.000 0.879 137 E CB -0.348 29.307 29.700 -0.075 0.000 0.997 137 E HN -0.083 nan 8.360 nan 0.000 0.478 138 K N -0.322 119.945 120.400 -0.221 0.000 3.391 138 K HA -0.142 4.178 4.320 0.000 0.000 0.307 138 K C -0.581 176.022 176.600 0.006 0.000 1.304 138 K CA 0.560 56.766 56.287 -0.135 0.000 0.904 138 K CB -0.728 31.655 32.500 -0.195 0.000 1.293 138 K HN -0.047 nan 8.250 nan 0.000 0.470 139 K N 0.677 121.068 120.400 -0.015 0.000 2.205 139 K HA 0.293 4.614 4.320 0.000 0.000 0.279 139 K C 0.390 177.064 176.600 0.123 0.000 1.027 139 K CA -0.404 55.924 56.287 0.067 0.000 0.932 139 K CB 0.619 33.158 32.500 0.064 0.000 1.032 139 K HN 0.163 nan 8.250 nan 0.000 0.466 140 I N 4.602 125.296 120.570 0.206 0.000 2.347 140 I HA -0.018 4.152 4.170 0.000 0.000 0.294 140 I C 1.299 177.579 176.117 0.273 0.000 1.090 140 I CA -0.109 61.373 61.300 0.303 0.000 1.314 140 I CB 0.404 38.638 38.000 0.389 0.000 1.423 140 I HN 0.241 nan 8.210 nan 0.000 0.503 141 K N 4.824 125.400 120.400 0.292 0.000 2.186 141 K HA 0.302 4.622 4.320 0.000 0.000 0.202 141 K C 0.436 177.169 176.600 0.221 0.000 1.052 141 K CA 0.425 56.870 56.287 0.263 0.000 0.965 141 K CB 0.215 32.915 32.500 0.334 0.000 0.746 141 K HN 0.666 nan 8.250 nan 0.000 0.457 142 A N 0.437 123.428 122.820 0.285 0.000 2.604 142 A HA 0.585 4.905 4.320 0.000 0.000 0.295 142 A C -0.863 176.923 177.584 0.337 0.000 1.067 142 A CA -0.496 51.663 52.037 0.204 0.000 0.683 142 A CB 1.383 20.330 19.000 -0.087 0.000 1.281 142 A HN 0.125 nan 8.150 nan 0.000 0.407 143 T N -1.712 112.960 114.554 0.197 0.000 2.903 143 T HA 0.779 5.130 4.350 0.000 0.000 0.299 143 T C -1.125 173.600 174.700 0.042 0.000 1.093 143 T CA -0.670 61.471 62.100 0.068 0.000 1.002 143 T CB 1.426 70.244 68.868 -0.084 0.000 1.127 143 T HN 1.301 nan 8.240 nan 0.000 0.488 144 V N 2.194 122.078 119.914 -0.049 0.000 2.841 144 V HA 0.591 4.711 4.120 0.000 0.000 0.310 144 V C -0.942 175.107 176.094 -0.074 0.000 1.090 144 V CA -0.960 61.323 62.300 -0.028 0.000 0.930 144 V CB 2.017 33.783 31.823 -0.094 0.000 1.014 144 V HN 0.917 nan 8.190 nan 0.000 0.425 145 L N 4.483 125.741 121.223 0.058 0.000 2.427 145 L HA 0.529 4.870 4.340 0.000 0.000 0.264 145 L C -1.418 175.631 176.870 0.298 0.000 0.989 145 L CA -0.509 54.385 54.840 0.090 0.000 0.865 145 L CB 1.344 43.438 42.059 0.058 0.000 1.209 145 L HN 0.501 nan 8.230 nan 0.000 0.430 146 Y N 3.848 124.163 120.300 0.025 0.000 2.352 146 Y HA 0.454 5.004 4.550 0.000 0.000 0.326 146 Y C -1.894 174.030 175.900 0.039 0.000 1.166 146 Y CA -3.076 55.047 58.100 0.038 0.000 1.182 146 Y CB 0.999 39.490 38.460 0.051 0.000 1.216 146 Y HN 0.339 nan 8.280 nan 0.000 0.474 147 P HA 0.129 nan 4.420 nan 0.000 0.276 147 P C 0.035 177.398 177.300 0.104 0.000 1.261 147 P CA -0.022 63.132 63.100 0.090 0.000 0.800 147 P CB 1.075 32.797 31.700 0.037 0.000 1.066 148 A N 1.274 124.143 122.820 0.082 0.000 1.986 148 A HA -0.206 4.114 4.320 0.000 0.000 0.220 148 A C 2.064 179.690 177.584 0.070 0.000 1.171 148 A CA 2.725 54.810 52.037 0.080 0.000 0.640 148 A CB -2.140 16.895 19.000 0.058 0.000 0.811 148 A HN 0.715 nan 8.150 nan 0.000 0.451 149 T N -3.754 110.830 114.554 0.049 0.000 2.962 149 T HA 0.001 4.351 4.350 0.000 0.000 0.270 149 T C 0.674 175.397 174.700 0.038 0.000 1.088 149 T CA 1.617 63.737 62.100 0.034 0.000 1.127 149 T CB -0.443 68.433 68.868 0.014 0.000 0.883 149 T HN 0.237 nan 8.240 nan 0.000 0.493 150 T N 2.048 116.634 114.554 0.053 0.000 2.977 150 T HA 0.607 4.957 4.350 0.000 0.000 0.346 150 T C 0.453 175.253 174.700 0.167 0.000 1.140 150 T CA -0.665 61.464 62.100 0.047 0.000 1.040 150 T CB 0.922 69.737 68.868 -0.089 0.000 1.046 150 T HN 0.497 nan 8.240 nan 0.000 0.494 151 G N 2.786 111.678 108.800 0.152 0.000 2.474 151 G HA2 0.220 4.181 3.960 0.000 0.000 0.233 151 G HA3 0.220 4.181 3.960 0.000 0.000 0.233 151 G C 0.193 175.258 174.900 0.276 0.000 1.278 151 G CA -0.339 44.871 45.100 0.184 0.000 0.861 151 G HN 0.608 nan 8.290 nan 0.000 0.567 152 R N 0.436 121.074 120.500 0.231 0.000 2.726 152 R HA 0.122 4.462 4.340 0.000 0.000 0.272 152 R C 0.334 176.709 176.300 0.126 0.000 1.097 152 R CA -0.553 55.645 56.100 0.163 0.000 1.198 152 R CB 0.381 30.648 30.300 -0.056 0.000 1.114 152 R HN 0.559 nan 8.270 nan 0.000 0.550 153 N N 0.394 119.162 118.700 0.114 0.000 2.457 153 N HA 0.136 4.877 4.740 0.000 0.000 0.250 153 N C -0.194 175.329 175.510 0.022 0.000 0.982 153 N CA -0.119 52.985 53.050 0.090 0.000 0.941 153 N CB 1.686 40.265 38.487 0.153 0.000 1.120 153 N HN 0.639 nan 8.380 nan 0.000 0.505 154 A N 3.996 126.767 122.820 -0.083 0.000 2.067 154 A HA -0.067 4.253 4.320 0.000 0.000 0.217 154 A C 1.467 179.012 177.584 -0.064 0.000 1.156 154 A CA 0.799 52.775 52.037 -0.102 0.000 0.683 154 A CB -0.502 18.395 19.000 -0.171 0.000 0.808 154 A HN 0.800 nan 8.150 nan 0.000 0.455 155 H N -0.577 118.531 119.070 0.065 0.000 2.389 155 H HA -0.103 4.453 4.556 0.000 0.000 0.299 155 H C 2.034 177.399 175.328 0.061 0.000 1.081 155 H CA 1.766 57.839 56.048 0.042 0.000 1.345 155 H CB -0.140 29.632 29.762 0.018 0.000 1.393 155 H HN 0.624 nan 8.280 nan 0.000 0.520 156 E N 1.336 121.649 120.200 0.187 0.000 2.106 156 E HA -0.079 4.271 4.350 0.000 0.000 0.192 156 E C 2.296 179.008 176.600 0.187 0.000 0.984 156 E CA 0.589 57.083 56.400 0.157 0.000 0.806 156 E CB -0.346 29.438 29.700 0.141 0.000 0.750 156 E HN 0.421 nan 8.360 nan 0.000 0.458 157 I N -0.007 120.698 120.570 0.225 0.000 2.179 157 I HA -0.239 3.931 4.170 0.000 0.000 0.242 157 I C 2.277 178.666 176.117 0.452 0.000 1.088 157 I CA 0.815 62.348 61.300 0.387 0.000 1.357 157 I CB -0.345 37.801 38.000 0.245 0.000 1.051 157 I HN 0.211 nan 8.210 nan 0.000 0.409 158 L N 0.992 122.397 121.223 0.303 0.000 2.093 158 L HA -0.172 4.168 4.340 0.000 0.000 0.208 158 L C 2.628 179.527 176.870 0.049 0.000 1.085 158 L CA 1.684 56.553 54.840 0.048 0.000 0.755 158 L CB -0.708 41.209 42.059 -0.238 0.000 0.904 158 L HN 0.095 nan 8.230 nan 0.000 0.435 159 R N -1.047 119.503 120.500 0.083 0.000 2.073 159 R HA -0.133 4.207 4.340 0.000 0.000 0.234 159 R C 2.067 178.444 176.300 0.129 0.000 1.134 159 R CA 1.925 58.081 56.100 0.094 0.000 0.952 159 R CB -0.315 30.037 30.300 0.087 0.000 0.850 159 R HN 0.341 nan 8.270 nan 0.000 0.433 160 V N 1.582 121.529 119.914 0.055 0.000 2.343 160 V HA -0.250 3.870 4.120 0.000 0.000 0.247 160 V C 2.335 178.341 176.094 -0.147 0.000 1.051 160 V CA 1.611 63.831 62.300 -0.133 0.000 1.036 160 V CB -0.535 30.993 31.823 -0.492 0.000 0.654 160 V HN 0.359 nan 8.190 nan 0.000 0.451 161 L N 0.256 121.496 121.223 0.028 0.000 2.012 161 L HA -0.195 4.146 4.340 0.000 0.000 0.210 161 L C 2.401 179.182 176.870 -0.148 0.000 1.073 161 L CA 2.046 56.897 54.840 0.018 0.000 0.748 161 L CB -0.669 41.529 42.059 0.232 0.000 0.891 161 L HN 0.204 nan 8.230 nan 0.000 0.431 162 K N -0.962 119.418 120.400 -0.033 0.000 2.057 162 K HA -0.167 4.153 4.320 0.000 0.000 0.207 162 K C 2.358 178.999 176.600 0.068 0.000 1.049 162 K CA 1.512 57.818 56.287 0.032 0.000 0.931 162 K CB -0.411 32.178 32.500 0.149 0.000 0.714 162 K HN 0.448 nan 8.250 nan 0.000 0.440 163 S N 1.164 116.918 115.700 0.089 0.000 2.359 163 S HA -0.116 4.354 4.470 0.000 0.000 0.224 163 S C 1.951 176.430 174.600 -0.201 0.000 1.035 163 S CA 1.024 59.105 58.200 -0.198 0.000 1.018 163 S CB -0.258 62.824 63.200 -0.197 0.000 0.876 163 S HN 0.207 nan 8.310 nan 0.000 0.448 164 L N 0.824 121.929 121.223 -0.197 0.000 2.046 164 L HA -0.150 4.190 4.340 0.000 0.000 0.208 164 L C 2.959 179.691 176.870 -0.229 0.000 1.077 164 L CA 1.589 56.324 54.840 -0.175 0.000 0.747 164 L CB -0.594 41.344 42.059 -0.200 0.000 0.896 164 L HN 0.442 nan 8.230 nan 0.000 0.432 165 Q N -0.578 118.953 119.800 -0.448 0.000 2.123 165 Q HA -0.189 4.151 4.340 0.000 0.000 0.199 165 Q C 2.241 178.222 176.000 -0.032 0.000 0.966 165 Q CA 1.002 56.576 55.803 -0.382 0.000 0.845 165 Q CB -0.174 28.250 28.738 -0.523 0.000 0.907 165 Q HN 0.322 nan 8.270 nan 0.000 0.439 166 L N 1.092 122.285 121.223 -0.050 0.000 2.017 166 L HA -0.160 4.180 4.340 0.000 0.000 0.208 166 L C 2.373 179.256 176.870 0.022 0.000 1.073 166 L CA 2.472 57.311 54.840 -0.002 0.000 0.745 166 L CB -0.888 41.133 42.059 -0.062 0.000 0.894 166 L HN 0.311 nan 8.230 nan 0.000 0.432 167 T N -4.173 110.374 114.554 -0.012 0.000 3.085 167 T HA -0.158 4.192 4.350 0.000 0.000 0.263 167 T C 1.818 176.597 174.700 0.133 0.000 1.127 167 T CA 0.671 62.780 62.100 0.016 0.000 1.103 167 T CB -0.777 68.066 68.868 -0.042 0.000 0.921 167 T HN 0.383 nan 8.240 nan 0.000 0.510 168 Y N 3.345 123.687 120.300 0.070 0.000 2.181 168 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 168 Y C 2.635 178.595 175.900 0.100 0.000 1.146 168 Y CA 1.791 59.982 58.100 0.152 0.000 1.164 168 Y CB -0.384 38.269 38.460 0.322 0.000 0.982 168 Y HN 0.479 nan 8.280 nan 0.000 0.515 169 T N -4.568 110.081 114.554 0.159 0.000 3.001 169 T HA 0.248 4.598 4.350 0.000 0.000 0.251 169 T C 0.436 175.153 174.700 0.029 0.000 1.040 169 T CA 0.305 62.441 62.100 0.060 0.000 0.985 169 T CB -0.097 68.846 68.868 0.124 0.000 1.011 169 T HN 0.037 nan 8.240 nan 0.000 0.509 170 T N 3.975 118.548 114.554 0.032 0.000 2.876 170 T HA 0.518 4.868 4.350 0.000 0.000 0.289 170 T C -2.895 171.788 174.700 -0.030 0.000 1.014 170 T CA -1.516 60.590 62.100 0.011 0.000 0.986 170 T CB 2.186 71.110 68.868 0.093 0.000 1.021 170 T HN -0.095 nan 8.240 nan 0.000 0.458 171 P HA 0.218 nan 4.420 nan 0.000 0.225 171 P C -0.372 176.967 177.300 0.064 0.000 1.768 171 P CA -0.125 62.908 63.100 -0.111 0.000 0.943 171 P CB -0.553 30.933 31.700 -0.358 0.000 1.936 172 V N -2.037 117.904 119.914 0.046 0.000 3.126 172 V HA 0.996 5.116 4.120 0.000 0.000 0.314 172 V C -0.791 175.262 176.094 -0.069 0.000 1.138 172 V CA -1.612 60.694 62.300 0.010 0.000 1.034 172 V CB 1.891 33.720 31.823 0.009 0.000 1.075 172 V HN 0.234 nan 8.190 nan 0.000 0.442 173 A N 1.055 123.809 122.820 -0.111 0.000 2.435 173 A HA 0.892 5.213 4.320 0.000 0.000 0.304 173 A C -0.057 177.386 177.584 -0.234 0.000 1.064 173 A CA -0.122 51.824 52.037 -0.151 0.000 0.727 173 A CB 1.690 20.633 19.000 -0.097 0.000 1.284 173 A HN 1.713 nan 8.150 nan 0.000 0.415 174 T N 1.262 115.609 114.554 -0.344 0.000 2.799 174 T HA 0.683 5.033 4.350 0.000 0.000 0.286 174 T C -1.985 172.620 174.700 -0.158 0.000 0.973 174 T CA -1.373 60.423 62.100 -0.508 0.000 1.035 174 T CB 0.934 69.171 68.868 -1.051 0.000 0.932 174 T HN 0.515 nan 8.240 nan 0.000 0.469 175 P HA 0.177 nan 4.420 nan 0.000 0.277 175 P C 0.392 177.787 177.300 0.158 0.000 1.276 175 P CA -0.659 62.520 63.100 0.132 0.000 0.788 175 P CB 0.482 32.342 31.700 0.268 0.000 1.114 176 V N 1.743 121.738 119.914 0.136 0.000 2.752 176 V HA -0.130 3.990 4.120 0.000 0.000 0.306 176 V C 0.738 176.919 176.094 0.145 0.000 1.099 176 V CA 0.994 63.366 62.300 0.119 0.000 1.240 176 V CB -1.226 30.654 31.823 0.094 0.000 0.887 176 V HN 0.736 nan 8.190 nan 0.000 0.499 177 N N 2.768 121.548 118.700 0.134 0.000 2.778 177 N HA -0.238 4.502 4.740 0.000 0.000 0.249 177 N C -0.370 175.223 175.510 0.140 0.000 1.069 177 N CA 1.453 54.569 53.050 0.110 0.000 0.831 177 N CB -1.767 36.758 38.487 0.063 0.000 1.142 177 N HN 0.877 nan 8.380 nan 0.000 0.573 178 W N 1.990 123.294 121.300 0.006 0.000 2.223 178 W HA 0.256 4.916 4.660 0.000 0.000 0.334 178 W C 0.278 176.787 176.519 -0.016 0.000 1.334 178 W CA 0.435 57.779 57.345 -0.001 0.000 1.246 178 W CB 0.216 29.682 29.460 0.009 0.000 1.184 178 W HN 0.059 nan 8.180 nan 0.000 0.563 179 N N 3.050 121.256 118.700 -0.822 0.000 2.312 179 N HA 0.111 4.852 4.740 0.000 0.000 0.296 179 N C -1.340 173.154 175.510 -1.694 0.000 1.193 179 N CA -0.969 51.478 53.050 -1.005 0.000 0.773 179 N CB 1.387 39.578 38.487 -0.494 0.000 1.435 179 N HN 0.572 nan 8.380 nan 0.000 0.484 180 E N 0.296 119.679 120.200 -1.362 0.000 2.529 180 E HA 0.113 4.463 4.350 0.000 0.000 0.259 180 E C 0.722 177.032 176.600 -0.482 0.000 0.966 180 E CA 1.102 56.971 56.400 -0.887 0.000 0.937 180 E CB -0.005 29.453 29.700 -0.403 0.000 0.923 180 E HN 0.783 nan 8.360 nan 0.000 0.468 181 G N 4.157 112.805 108.800 -0.254 0.000 2.279 181 G HA2 -0.220 3.741 3.960 0.000 0.000 0.223 181 G HA3 -0.220 3.741 3.960 0.000 0.000 0.223 181 G C -0.165 174.667 174.900 -0.113 0.000 1.015 181 G CA 0.071 45.086 45.100 -0.141 0.000 0.621 181 G HN 0.646 nan 8.290 nan 0.000 0.506 182 D N 1.877 122.137 120.400 -0.233 0.000 2.357 182 D HA 0.442 5.082 4.640 0.000 0.000 0.242 182 D C 1.019 177.432 176.300 0.189 0.000 1.153 182 D CA 0.256 54.205 54.000 -0.084 0.000 0.918 182 D CB 0.653 41.349 40.800 -0.173 0.000 1.181 182 D HN 0.795 nan 8.370 nan 0.000 0.435 183 K N -0.364 120.111 120.400 0.126 0.000 2.436 183 K HA 0.231 4.552 4.320 0.000 0.000 0.275 183 K C -0.118 176.676 176.600 0.324 0.000 0.999 183 K CA -0.437 55.947 56.287 0.161 0.000 0.980 183 K CB 0.089 32.593 32.500 0.006 0.000 0.919 183 K HN 0.530 nan 8.250 nan 0.000 0.484 184 C N 0.777 120.227 119.300 0.250 0.000 2.656 184 C HA 0.672 5.133 4.460 0.000 0.000 0.404 184 C C 0.135 175.223 174.990 0.163 0.000 1.423 184 C CA -1.180 57.926 59.018 0.148 0.000 1.784 184 C CB 0.493 28.155 27.740 -0.130 0.000 2.093 184 C HN 0.884 nan 8.230 nan 0.000 0.492 185 C N 1.214 120.515 119.300 0.002 0.000 2.365 185 C HA 0.620 5.080 4.460 0.000 0.000 0.351 185 C C 0.417 175.330 174.990 -0.129 0.000 1.240 185 C CA -0.367 58.567 59.018 -0.140 0.000 2.062 185 C CB 0.389 28.021 27.740 -0.179 0.000 2.387 185 C HN 0.709 nan 8.230 nan 0.000 0.537 186 V N 4.965 124.787 119.914 -0.153 0.000 2.583 186 V HA 0.163 4.283 4.120 0.000 0.000 0.287 186 V C 0.594 176.669 176.094 -0.031 0.000 1.051 186 V CA -0.121 62.143 62.300 -0.062 0.000 1.010 186 V CB 0.606 32.401 31.823 -0.048 0.000 0.988 186 V HN 0.791 nan 8.190 nan 0.000 0.478 187 I N 4.496 125.070 120.570 0.007 0.000 2.752 187 I HA 0.192 4.363 4.170 0.000 0.000 0.287 187 I C -1.008 175.108 176.117 -0.001 0.000 1.188 187 I CA -1.126 60.166 61.300 -0.013 0.000 1.427 187 I CB 0.301 38.290 38.000 -0.018 0.000 1.365 187 I HN 0.433 nan 8.210 nan 0.000 0.585 188 P HA -0.120 nan 4.420 nan 0.000 0.223 188 P C 1.216 178.527 177.300 0.019 0.000 1.151 188 P CA 1.491 64.602 63.100 0.018 0.000 0.787 188 P CB -0.123 31.576 31.700 -0.002 0.000 0.788 189 T N -3.424 111.133 114.554 0.005 0.000 3.113 189 T HA 0.092 4.442 4.350 0.000 0.000 0.256 189 T C 0.797 175.505 174.700 0.013 0.000 1.131 189 T CA -0.295 61.809 62.100 0.006 0.000 1.074 189 T CB -0.719 68.147 68.868 -0.004 0.000 0.944 189 T HN -0.107 nan 8.240 nan 0.000 0.516 190 L N 2.681 123.915 121.223 0.019 0.000 2.433 190 L HA 0.381 4.721 4.340 0.000 0.000 0.275 190 L C 0.236 177.135 176.870 0.049 0.000 1.128 190 L CA -0.036 54.823 54.840 0.032 0.000 0.875 190 L CB 0.598 42.687 42.059 0.050 0.000 1.171 190 L HN 0.162 nan 8.230 nan 0.000 0.463 191 Q N 2.138 121.966 119.800 0.047 0.000 2.394 191 Q HA 0.076 4.417 4.340 0.000 0.000 0.248 191 Q C 0.567 176.603 176.000 0.059 0.000 0.992 191 Q CA 0.317 56.147 55.803 0.045 0.000 0.888 191 Q CB 1.118 29.877 28.738 0.035 0.000 1.257 191 Q HN 0.721 nan 8.270 nan 0.000 0.462 192 D N 1.185 121.615 120.400 0.050 0.000 2.144 192 D HA -0.139 4.502 4.640 0.000 0.000 0.199 192 D C 0.332 176.664 176.300 0.054 0.000 0.984 192 D CA 1.107 55.140 54.000 0.055 0.000 0.834 192 D CB 0.055 40.878 40.800 0.038 0.000 0.955 192 D HN 0.572 nan 8.370 nan 0.000 0.465 193 D N -0.113 120.311 120.400 0.040 0.000 2.411 193 D HA -0.113 4.527 4.640 0.000 0.000 0.226 193 D C 1.179 177.500 176.300 0.035 0.000 0.988 193 D CA 0.682 54.701 54.000 0.031 0.000 0.938 193 D CB 0.024 40.836 40.800 0.021 0.000 0.883 193 D HN 0.383 nan 8.370 nan 0.000 0.525 194 E N -1.192 119.043 120.200 0.057 0.000 2.572 194 E HA 0.102 4.452 4.350 0.000 0.000 0.220 194 E C 1.623 178.288 176.600 0.107 0.000 0.945 194 E CA -0.160 56.282 56.400 0.069 0.000 1.070 194 E CB 0.447 30.199 29.700 0.086 0.000 1.090 194 E HN 0.003 nan 8.360 nan 0.000 0.506 195 I N 1.031 121.676 120.570 0.125 0.000 2.226 195 I HA -0.253 3.917 4.170 0.000 0.000 0.245 195 I C 2.318 178.521 176.117 0.143 0.000 1.100 195 I CA 1.587 63.011 61.300 0.207 0.000 1.374 195 I CB -0.069 38.087 38.000 0.260 0.000 1.057 195 I HN 0.141 nan 8.210 nan 0.000 0.413 196 S N -0.050 115.696 115.700 0.076 0.000 2.406 196 S HA -0.136 4.334 4.470 0.000 0.000 0.228 196 S C 1.933 176.509 174.600 -0.040 0.000 1.020 196 S CA 0.541 58.769 58.200 0.047 0.000 0.965 196 S CB -0.518 62.704 63.200 0.037 0.000 0.798 196 S HN 0.358 nan 8.310 nan 0.000 0.488 197 K N 0.507 120.837 120.400 -0.117 0.000 2.218 197 K HA -0.115 4.206 4.320 0.000 0.000 0.205 197 K C 1.917 178.273 176.600 -0.406 0.000 1.046 197 K CA 1.660 57.787 56.287 -0.266 0.000 0.933 197 K CB -0.256 32.014 32.500 -0.383 0.000 0.728 197 K HN 0.561 nan 8.250 nan 0.000 0.454 198 H N -1.815 117.079 119.070 -0.292 0.000 2.681 198 H HA 0.196 4.752 4.556 0.000 0.000 0.268 198 H C -0.167 174.764 175.328 -0.661 0.000 0.967 198 H CA 0.308 56.010 56.048 -0.577 0.000 1.233 198 H CB 0.597 29.802 29.762 -0.928 0.000 1.445 198 H HN -0.010 nan 8.280 nan 0.000 0.494 199 F N 0.715 120.735 119.950 0.117 0.000 2.529 199 F HA 0.316 4.843 4.527 0.001 0.000 0.320 199 F C 1.223 177.052 175.800 0.048 0.000 1.118 199 F CA -0.870 57.176 58.000 0.077 0.000 0.915 199 F CB 2.208 41.251 39.000 0.073 0.000 1.161 199 F HN -0.316 nan 8.300 nan 0.000 0.445 200 K N 1.208 121.740 120.400 0.220 0.000 2.062 200 K HA -0.012 4.308 4.320 0.000 0.000 0.205 200 K C 0.104 176.778 176.600 0.124 0.000 1.051 200 K CA 0.904 57.270 56.287 0.131 0.000 0.941 200 K CB -0.089 32.468 32.500 0.095 0.000 0.719 200 K HN 0.629 nan 8.250 nan 0.000 0.440 201 N N 0.879 119.660 118.700 0.135 0.000 2.476 201 N HA 0.074 4.814 4.740 0.000 0.000 0.275 201 N C -0.822 174.726 175.510 0.064 0.000 1.190 201 N CA -0.603 52.494 53.050 0.078 0.000 0.977 201 N CB 0.904 39.420 38.487 0.048 0.000 1.200 201 N HN -0.081 nan 8.380 nan 0.000 0.515 202 E N 0.812 121.032 120.200 0.033 0.000 2.338 202 E HA 0.170 4.520 4.350 0.000 0.000 0.272 202 E C -0.544 176.050 176.600 -0.009 0.000 1.029 202 E CA -0.286 56.127 56.400 0.023 0.000 0.872 202 E CB 0.469 30.182 29.700 0.021 0.000 1.015 202 E HN 0.261 nan 8.360 nan 0.000 0.417 203 I N 2.217 122.781 120.570 -0.011 0.000 2.634 203 I HA 0.057 4.227 4.170 0.000 0.000 0.284 203 I C 0.357 176.478 176.117 0.007 0.000 1.124 203 I CA 0.222 61.503 61.300 -0.031 0.000 1.417 203 I CB 0.801 38.789 38.000 -0.020 0.000 1.396 203 I HN 0.356 nan 8.210 nan 0.000 0.571 204 T N 6.574 121.152 114.554 0.039 0.000 2.771 204 T HA 0.432 4.782 4.350 0.000 0.000 0.281 204 T C -0.080 174.660 174.700 0.067 0.000 0.982 204 T CA -0.871 61.270 62.100 0.068 0.000 0.978 204 T CB 0.654 69.586 68.868 0.107 0.000 0.930 204 T HN 0.314 nan 8.240 nan 0.000 0.447 205 K N 2.008 122.424 120.400 0.027 0.000 2.185 205 K HA 0.625 4.945 4.320 0.000 0.000 0.269 205 K C -0.871 175.730 176.600 0.000 0.000 0.987 205 K CA -0.700 55.579 56.287 -0.013 0.000 0.865 205 K CB 1.572 34.053 32.500 -0.030 0.000 1.090 205 K HN 0.292 nan 8.250 nan 0.000 0.450 206 V N 2.626 122.522 119.914 -0.029 0.000 2.378 206 V HA 0.174 4.294 4.120 0.000 0.000 0.288 206 V C -0.068 175.970 176.094 -0.093 0.000 1.016 206 V CA -0.865 61.424 62.300 -0.019 0.000 0.840 206 V CB 1.171 33.024 31.823 0.050 0.000 0.994 206 V HN 0.754 nan 8.190 nan 0.000 0.431 207 E N 4.792 124.952 120.200 -0.067 0.000 2.384 207 E HA 0.244 4.594 4.350 0.000 0.000 0.266 207 E C -0.593 175.955 176.600 -0.087 0.000 1.012 207 E CA -0.352 55.999 56.400 -0.082 0.000 0.901 207 E CB 0.597 30.269 29.700 -0.045 0.000 0.967 207 E HN 0.449 nan 8.360 nan 0.000 0.435 208 M N 5.104 124.635 119.600 -0.115 0.000 2.508 208 M HA 0.243 4.724 4.480 0.000 0.000 0.327 208 M C -1.796 174.487 176.300 -0.029 0.000 1.160 208 M CA -2.713 52.534 55.300 -0.087 0.000 0.980 208 M CB 0.826 33.327 32.600 -0.165 0.000 1.693 208 M HN 0.363 nan 8.290 nan 0.000 0.452 209 P HA -0.147 nan 4.420 nan 0.000 0.217 209 P C 1.180 178.492 177.300 0.020 0.000 1.148 209 P CA 1.486 64.594 63.100 0.012 0.000 0.834 209 P CB -0.036 31.677 31.700 0.022 0.000 0.783 210 S N -1.664 114.060 115.700 0.040 0.000 2.555 210 S HA -0.032 4.439 4.470 0.000 0.000 0.230 210 S C 0.968 175.591 174.600 0.039 0.000 0.978 210 S CA 0.447 58.680 58.200 0.054 0.000 0.934 210 S CB -0.725 62.538 63.200 0.105 0.000 0.766 210 S HN 0.000 nan 8.310 nan 0.000 0.533 211 K N -0.575 119.832 120.400 0.011 0.000 3.472 211 K HA -0.149 4.171 4.320 0.000 0.000 0.315 211 K C -0.384 176.215 176.600 -0.002 0.000 1.320 211 K CA 1.190 57.474 56.287 -0.005 0.000 0.962 211 K CB -2.206 30.296 32.500 0.003 0.000 1.251 211 K HN 0.590 nan 8.250 nan 0.000 0.443 212 K N 0.991 121.408 120.400 0.028 0.000 2.126 212 K HA 0.215 4.535 4.320 0.000 0.000 0.257 212 K C 0.954 177.527 176.600 -0.045 0.000 1.007 212 K CA -0.165 56.168 56.287 0.077 0.000 0.928 212 K CB 0.554 33.214 32.500 0.266 0.000 1.013 212 K HN -0.003 nan 8.250 nan 0.000 0.473 213 K N 1.608 122.002 120.400 -0.010 0.000 2.498 213 K HA 0.041 4.361 4.320 0.000 0.000 0.207 213 K C 0.437 176.969 176.600 -0.113 0.000 1.033 213 K CA -0.058 56.172 56.287 -0.096 0.000 1.138 213 K CB 0.342 32.819 32.500 -0.038 0.000 0.860 213 K HN 0.557 nan 8.250 nan 0.000 0.490 214 Y N -1.115 119.154 120.300 -0.052 0.000 2.509 214 Y HA 0.078 4.628 4.550 0.000 0.000 0.293 214 Y C 0.516 176.339 175.900 -0.129 0.000 1.133 214 Y CA -0.227 57.827 58.100 -0.076 0.000 1.283 214 Y CB -0.209 38.212 38.460 -0.065 0.000 1.001 214 Y HN -0.078 nan 8.280 nan 0.000 0.555 215 L N 3.413 124.288 121.223 -0.580 0.000 2.375 215 L HA 0.353 4.693 4.340 0.000 0.000 0.276 215 L C -0.698 175.946 176.870 -0.377 0.000 1.162 215 L CA 0.241 54.811 54.840 -0.449 0.000 0.991 215 L CB -0.138 41.636 42.059 -0.475 0.000 1.315 215 L HN 0.161 nan 8.230 nan 0.000 0.431 216 R N 3.666 123.914 120.500 -0.420 0.000 2.532 216 R HA 0.506 4.846 4.340 0.000 0.000 0.297 216 R C -1.407 174.615 176.300 -0.463 0.000 0.984 216 R CA -0.614 55.297 56.100 -0.315 0.000 0.884 216 R CB 1.752 31.955 30.300 -0.161 0.000 1.182 216 R HN 0.192 nan 8.270 nan 0.000 0.442 217 F N 1.200 121.105 119.950 -0.075 0.000 2.492 217 F HA 0.609 5.136 4.527 0.000 0.000 0.327 217 F C 0.018 175.731 175.800 -0.145 0.000 1.079 217 F CA -0.966 56.981 58.000 -0.088 0.000 0.967 217 F CB 2.042 41.012 39.000 -0.050 0.000 1.169 217 F HN 0.094 nan 8.300 nan 0.000 0.472 218 V N 2.547 122.487 119.914 0.044 0.000 2.760 218 V HA 0.491 4.611 4.120 0.000 0.000 0.309 218 V C -1.501 174.565 176.094 -0.047 0.000 1.077 218 V CA -0.630 61.586 62.300 -0.140 0.000 0.910 218 V CB 2.083 33.568 31.823 -0.563 0.000 1.008 218 V HN 0.784 nan 8.190 nan 0.000 0.424 219 N N 5.511 124.189 118.700 -0.036 0.000 2.485 219 N HA 0.541 5.282 4.740 0.000 0.000 0.243 219 N C -0.517 175.006 175.510 0.023 0.000 0.987 219 N CA -0.415 52.642 53.050 0.012 0.000 0.940 219 N CB 0.733 39.226 38.487 0.010 0.000 1.122 219 N HN 0.687 nan 8.380 nan 0.000 0.509 220 L N 0.000 121.260 121.223 0.061 0.000 2.949 220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 220 L CA 0.000 54.897 54.840 0.096 0.000 0.813 220 L CB 0.000 42.140 42.059 0.135 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502