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 2ie2_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.244 58.200 0.073 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 V N 2.900 122.855 119.914 0.069 0.000 2.358 3 V HA 0.102 4.222 4.120 0.000 0.000 0.246 3 V C 0.707 176.807 176.094 0.010 0.000 1.047 3 V CA 0.916 63.241 62.300 0.042 0.000 1.035 3 V CB -0.322 31.541 31.823 0.067 0.000 0.658 3 V HN 0.620 nan 8.190 nan 0.000 0.452 4 I N 2.220 122.819 120.570 0.048 0.000 2.337 4 I HA 0.265 4.435 4.170 0.000 0.000 0.291 4 I C 0.227 176.433 176.117 0.148 0.000 1.046 4 I CA -0.155 61.134 61.300 -0.018 0.000 1.324 4 I CB 0.438 38.348 38.000 -0.151 0.000 1.409 4 I HN 0.222 nan 8.210 nan 0.000 0.494 5 K N 7.984 128.437 120.400 0.089 0.000 2.087 5 K HA 0.388 4.708 4.320 0.000 0.000 0.255 5 K C -1.661 175.111 176.600 0.286 0.000 0.988 5 K CA -1.734 54.668 56.287 0.191 0.000 0.915 5 K CB 0.835 33.389 32.500 0.091 0.000 1.043 5 K HN 0.120 nan 8.250 nan 0.000 0.457 6 P HA -0.104 nan 4.420 nan 0.000 0.216 6 P C -0.500 176.944 177.300 0.240 0.000 1.150 6 P CA 1.439 64.754 63.100 0.359 0.000 0.837 6 P CB 0.351 32.185 31.700 0.224 0.000 0.786 7 D N -0.349 120.155 120.400 0.173 0.000 2.502 7 D HA 0.411 5.051 4.640 0.000 0.000 0.249 7 D C -0.075 176.308 176.300 0.138 0.000 1.092 7 D CA -0.061 54.028 54.000 0.149 0.000 0.839 7 D CB 1.759 42.621 40.800 0.104 0.000 1.264 7 D HN -0.012 nan 8.370 nan 0.000 0.511 8 M N 1.223 120.940 119.600 0.196 0.000 2.446 8 M HA 0.279 4.759 4.480 0.000 0.000 0.294 8 M C -0.265 176.173 176.300 0.230 0.000 1.158 8 M CA -0.772 54.644 55.300 0.193 0.000 0.899 8 M CB 3.520 36.266 32.600 0.244 0.000 1.687 8 M HN -0.052 nan 8.290 nan 0.000 0.455 9 K N 1.866 122.346 120.400 0.133 0.000 2.126 9 K HA 0.682 5.002 4.320 0.000 0.000 0.257 9 K C -1.316 175.385 176.600 0.169 0.000 1.007 9 K CA -0.193 56.154 56.287 0.101 0.000 0.928 9 K CB 0.911 33.431 32.500 0.033 0.000 1.013 9 K HN 0.564 nan 8.250 nan 0.000 0.473 10 I N 2.703 123.314 120.570 0.067 0.000 2.466 10 I HA 0.307 4.477 4.170 0.000 0.000 0.289 10 I C -0.813 175.230 176.117 -0.124 0.000 1.026 10 I CA -0.664 60.622 61.300 -0.023 0.000 1.078 10 I CB 1.992 39.935 38.000 -0.095 0.000 1.249 10 I HN 0.361 nan 8.210 nan 0.000 0.429 11 K N 7.075 127.368 120.400 -0.179 0.000 2.507 11 K HA 0.719 5.039 4.320 0.000 0.000 0.252 11 K C -1.505 174.991 176.600 -0.174 0.000 0.943 11 K CA -0.725 55.482 56.287 -0.133 0.000 0.808 11 K CB 2.576 35.044 32.500 -0.053 0.000 1.142 11 K HN 0.446 nan 8.250 nan 0.000 0.426 12 L N -0.508 120.654 121.223 -0.101 0.000 2.393 12 L HA 0.697 5.037 4.340 0.000 0.000 0.260 12 L C -0.957 175.971 176.870 0.095 0.000 1.002 12 L CA -0.862 53.992 54.840 0.024 0.000 0.818 12 L CB 2.009 44.143 42.059 0.126 0.000 1.369 12 L HN 0.561 nan 8.230 nan 0.000 0.412 13 R N 2.824 123.413 120.500 0.148 0.000 2.532 13 R HA 0.705 5.045 4.340 0.000 0.000 0.297 13 R C -1.569 174.838 176.300 0.178 0.000 0.984 13 R CA -0.694 55.490 56.100 0.141 0.000 0.884 13 R CB 1.734 32.084 30.300 0.084 0.000 1.182 13 R HN 1.006 nan 8.270 nan 0.000 0.442 14 M N 3.868 123.603 119.600 0.226 0.000 2.205 14 M HA 0.367 4.847 4.480 0.000 0.000 0.344 14 M C -1.239 175.084 176.300 0.038 0.000 1.085 14 M CA -0.211 55.196 55.300 0.179 0.000 1.001 14 M CB 1.515 34.312 32.600 0.327 0.000 1.626 14 M HN 0.622 nan 8.290 nan 0.000 0.442 15 E N 3.246 123.413 120.200 -0.054 0.000 2.187 15 E HA 0.746 5.096 4.350 0.000 0.000 0.268 15 E C -0.528 175.905 176.600 -0.278 0.000 0.896 15 E CA -0.676 55.624 56.400 -0.167 0.000 0.766 15 E CB 2.286 31.928 29.700 -0.096 0.000 1.142 15 E HN 0.948 nan 8.360 nan 0.000 0.408 16 G N 0.878 109.329 108.800 -0.581 0.000 2.554 16 G HA2 0.720 4.680 3.960 0.000 0.000 0.306 16 G HA3 0.720 4.680 3.960 0.000 0.000 0.306 16 G C -1.791 172.795 174.900 -0.522 0.000 1.320 16 G CA -0.230 44.541 45.100 -0.549 0.000 0.800 16 G HN 0.576 nan 8.290 nan 0.000 0.481 17 A N -1.229 121.589 122.820 -0.004 0.000 2.566 17 A HA 0.760 5.080 4.320 0.000 0.000 0.297 17 A C -1.624 176.202 177.584 0.402 0.000 1.059 17 A CA -0.471 51.738 52.037 0.287 0.000 0.691 17 A CB 1.905 20.980 19.000 0.126 0.000 1.282 17 A HN 1.578 nan 8.150 nan 0.000 0.401 18 V N 2.406 122.532 119.914 0.353 0.000 2.483 18 V HA 0.390 4.510 4.120 0.000 0.000 0.297 18 V C -0.029 176.163 176.094 0.163 0.000 1.027 18 V CA -0.578 61.787 62.300 0.108 0.000 0.855 18 V CB 1.317 32.809 31.823 -0.551 0.000 0.995 18 V HN 1.013 nan 8.190 nan 0.000 0.424 19 N N 3.895 122.694 118.700 0.164 0.000 2.721 19 N HA -0.216 4.524 4.740 0.000 0.000 0.249 19 N C 1.165 176.763 175.510 0.147 0.000 1.072 19 N CA 1.879 55.016 53.050 0.145 0.000 0.710 19 N CB -1.060 37.520 38.487 0.155 0.000 0.993 19 N HN 1.529 nan 8.380 nan 0.000 0.547 20 G N -1.605 107.280 108.800 0.143 0.000 2.199 20 G HA2 -0.375 3.585 3.960 0.000 0.000 0.254 20 G HA3 -0.375 3.585 3.960 0.000 0.000 0.254 20 G C -0.117 174.888 174.900 0.175 0.000 0.982 20 G CA 0.576 45.752 45.100 0.128 0.000 0.632 20 G HN 0.883 nan 8.290 nan 0.000 0.529 21 H N 2.737 121.904 119.070 0.162 0.000 2.782 21 H HA 0.535 5.091 4.556 0.000 0.000 0.285 21 H C -2.026 173.490 175.328 0.314 0.000 1.093 21 H CA -1.246 54.930 56.048 0.213 0.000 1.410 21 H CB 1.381 31.284 29.762 0.236 0.000 1.439 21 H HN 0.213 nan 8.280 nan 0.000 0.469 22 P HA 0.173 nan 4.420 nan 0.000 0.278 22 P C -1.228 176.161 177.300 0.148 0.000 1.238 22 P CA -0.211 62.905 63.100 0.026 0.000 0.794 22 P CB 0.907 32.571 31.700 -0.059 0.000 0.955 23 F N -0.927 119.068 119.950 0.075 0.000 2.713 23 F HA 0.831 5.358 4.527 0.000 0.000 0.311 23 F C -2.003 173.867 175.800 0.116 0.000 1.141 23 F CA -1.433 56.642 58.000 0.124 0.000 0.939 23 F CB 0.948 40.098 39.000 0.251 0.000 1.325 23 F HN 0.479 nan 8.300 nan 0.000 0.453 24 A N 2.102 125.048 122.820 0.210 0.000 2.486 24 A HA 0.863 5.183 4.320 0.000 0.000 0.300 24 A C -1.670 176.072 177.584 0.263 0.000 1.048 24 A CA -0.736 51.372 52.037 0.117 0.000 0.696 24 A CB 1.400 20.435 19.000 0.057 0.000 1.278 24 A HN 0.817 nan 8.150 nan 0.000 0.405 25 I N 1.654 122.386 120.570 0.270 0.000 2.582 25 I HA 0.378 4.548 4.170 0.000 0.000 0.292 25 I C -0.584 175.640 176.117 0.179 0.000 1.066 25 I CA -0.539 60.926 61.300 0.275 0.000 1.053 25 I CB 2.196 40.452 38.000 0.427 0.000 1.241 25 I HN 0.593 nan 8.210 nan 0.000 0.421 26 E N 3.777 124.037 120.200 0.099 0.000 2.202 26 E HA 0.708 5.058 4.350 0.000 0.000 0.272 26 E C -0.353 176.236 176.600 -0.018 0.000 0.951 26 E CA -0.567 55.863 56.400 0.050 0.000 0.813 26 E CB 2.474 32.197 29.700 0.039 0.000 1.151 26 E HN 0.804 nan 8.360 nan 0.000 0.398 27 G N 0.030 108.808 108.800 -0.036 0.000 2.719 27 G HA2 0.531 4.491 3.960 0.000 0.000 0.298 27 G HA3 0.531 4.491 3.960 0.000 0.000 0.298 27 G C -1.322 173.533 174.900 -0.075 0.000 1.411 27 G CA -0.398 44.647 45.100 -0.093 0.000 0.991 27 G HN 0.233 nan 8.290 nan 0.000 0.509 28 V N 0.565 120.432 119.914 -0.078 0.000 2.638 28 V HA 0.958 5.078 4.120 0.000 0.000 0.306 28 V C 0.522 176.567 176.094 -0.080 0.000 1.052 28 V CA 0.083 62.341 62.300 -0.070 0.000 0.885 28 V CB 1.532 33.327 31.823 -0.047 0.000 0.999 28 V HN 1.277 nan 8.190 nan 0.000 0.424 29 G N 2.605 111.354 108.800 -0.085 0.000 2.727 29 G HA2 0.764 4.724 3.960 0.000 0.000 0.289 29 G HA3 0.764 4.724 3.960 0.000 0.000 0.289 29 G C -2.303 172.549 174.900 -0.080 0.000 1.418 29 G CA -0.709 44.331 45.100 -0.101 0.000 0.818 29 G HN 0.633 nan 8.290 nan 0.000 0.486 30 L N -0.192 120.963 121.223 -0.113 0.000 2.431 30 L HA 0.887 5.227 4.340 0.000 0.000 0.266 30 L C 0.121 176.893 176.870 -0.164 0.000 0.978 30 L CA -0.091 54.706 54.840 -0.073 0.000 0.822 30 L CB 2.043 44.078 42.059 -0.039 0.000 1.310 30 L HN 1.060 nan 8.230 nan 0.000 0.409 31 G N 2.425 111.164 108.800 -0.101 0.000 2.642 31 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 31 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 31 G C -1.584 173.444 174.900 0.214 0.000 1.341 31 G CA -0.731 44.233 45.100 -0.228 0.000 0.916 31 G HN 0.463 nan 8.290 nan 0.000 0.474 32 K N 2.094 122.641 120.400 0.245 0.000 2.530 32 K HA 0.281 4.601 4.320 0.000 0.000 0.230 32 K C -1.993 174.813 176.600 0.343 0.000 1.002 32 K CA -1.610 54.847 56.287 0.284 0.000 1.014 32 K CB 2.877 35.494 32.500 0.195 0.000 1.286 32 K HN 0.119 nan 8.250 nan 0.000 0.480 33 P HA -0.141 nan 4.420 nan 0.000 0.216 33 P C 0.526 177.751 177.300 -0.125 0.000 1.150 33 P CA 1.194 64.235 63.100 -0.099 0.000 0.837 33 P CB 0.137 31.527 31.700 -0.516 0.000 0.786 34 F N -0.105 119.929 119.950 0.140 0.000 2.206 34 F HA -0.045 4.482 4.527 0.000 0.000 0.298 34 F C 2.207 178.084 175.800 0.128 0.000 1.090 34 F CA 1.013 59.086 58.000 0.121 0.000 1.323 34 F CB -0.748 38.309 39.000 0.094 0.000 1.028 34 F HN -0.060 nan 8.300 nan 0.000 0.492 35 E N -0.244 120.135 120.200 0.298 0.000 2.285 35 E HA 0.048 4.398 4.350 0.000 0.000 0.194 35 E C 1.651 178.367 176.600 0.193 0.000 0.997 35 E CA 0.547 57.075 56.400 0.213 0.000 0.845 35 E CB -0.175 29.632 29.700 0.179 0.000 0.782 35 E HN 0.425 nan 8.360 nan 0.000 0.491 36 G N 1.982 110.913 108.800 0.218 0.000 2.160 36 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 36 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 36 G C -0.151 174.883 174.900 0.223 0.000 1.022 36 G CA 0.374 45.605 45.100 0.219 0.000 0.741 36 G HN 0.123 nan 8.290 nan 0.000 0.508 37 K N -0.069 120.451 120.400 0.200 0.000 2.316 37 K HA 0.656 4.976 4.320 0.000 0.000 0.251 37 K C 0.098 176.685 176.600 -0.022 0.000 0.934 37 K CA -0.705 55.658 56.287 0.128 0.000 0.802 37 K CB 1.667 34.240 32.500 0.121 0.000 1.171 37 K HN 0.563 nan 8.250 nan 0.000 0.426 38 Q N -0.407 119.318 119.800 -0.125 0.000 2.391 38 Q HA 0.552 4.892 4.340 0.000 0.000 0.279 38 Q C -1.448 174.368 176.000 -0.307 0.000 1.028 38 Q CA -1.061 54.532 55.803 -0.351 0.000 0.836 38 Q CB 2.001 30.299 28.738 -0.733 0.000 1.414 38 Q HN 0.583 nan 8.270 nan 0.000 0.397 39 S N 1.773 117.243 115.700 -0.384 0.000 2.569 39 S HA 0.911 5.381 4.470 0.000 0.000 0.280 39 S C -0.465 173.952 174.600 -0.305 0.000 1.111 39 S CA -0.828 57.053 58.200 -0.531 0.000 0.887 39 S CB 1.651 64.298 63.200 -0.921 0.000 1.095 39 S HN 0.885 nan 8.310 nan 0.000 0.476 40 M N 0.291 119.757 119.600 -0.222 0.000 2.578 40 M HA 0.647 5.127 4.480 0.000 0.000 0.276 40 M C -2.323 173.923 176.300 -0.089 0.000 1.245 40 M CA -0.675 54.546 55.300 -0.132 0.000 0.871 40 M CB 2.091 34.630 32.600 -0.102 0.000 1.722 40 M HN 0.413 nan 8.290 nan 0.000 0.473 41 D N 2.830 123.181 120.400 -0.082 0.000 2.308 41 D HA 0.689 5.329 4.640 0.000 0.000 0.242 41 D C -1.271 174.976 176.300 -0.088 0.000 1.059 41 D CA -0.189 53.772 54.000 -0.064 0.000 0.830 41 D CB 2.622 43.395 40.800 -0.046 0.000 1.161 41 D HN 0.537 nan 8.370 nan 0.000 0.494 42 L N 1.927 123.097 121.223 -0.089 0.000 2.365 42 L HA 0.462 4.802 4.340 0.000 0.000 0.273 42 L C -0.004 176.853 176.870 -0.022 0.000 1.000 42 L CA -0.720 54.051 54.840 -0.114 0.000 0.819 42 L CB 1.853 43.785 42.059 -0.211 0.000 1.284 42 L HN 0.008 nan 8.230 nan 0.000 0.418 43 K N 2.452 122.856 120.400 0.008 0.000 2.426 43 K HA 0.460 4.780 4.320 0.000 0.000 0.254 43 K C -1.196 175.468 176.600 0.105 0.000 0.936 43 K CA -0.835 55.481 56.287 0.049 0.000 0.801 43 K CB 2.723 35.239 32.500 0.026 0.000 1.139 43 K HN 0.192 nan 8.250 nan 0.000 0.424 44 V N 3.899 123.895 119.914 0.138 0.000 2.403 44 V HA 0.003 4.123 4.120 0.000 0.000 0.265 44 V C 1.454 177.629 176.094 0.135 0.000 1.034 44 V CA 0.623 63.028 62.300 0.175 0.000 1.036 44 V CB 0.005 31.933 31.823 0.174 0.000 1.032 44 V HN 0.974 nan 8.190 nan 0.000 0.478 45 K N 4.423 124.909 120.400 0.143 0.000 2.098 45 K HA 0.121 4.441 4.320 0.000 0.000 0.203 45 K C 0.783 177.447 176.600 0.107 0.000 1.051 45 K CA 0.990 57.340 56.287 0.105 0.000 0.957 45 K CB 0.052 32.607 32.500 0.093 0.000 0.738 45 K HN 0.761 nan 8.250 nan 0.000 0.447 46 E N -2.788 117.498 120.200 0.143 0.000 2.367 46 E HA 0.500 4.850 4.350 0.000 0.000 0.273 46 E C 0.024 176.746 176.600 0.203 0.000 0.903 46 E CA -0.644 55.837 56.400 0.134 0.000 0.764 46 E CB 2.078 31.836 29.700 0.096 0.000 1.252 46 E HN 0.424 nan 8.360 nan 0.000 0.446 47 G N 1.123 110.026 108.800 0.172 0.000 2.143 47 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 47 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 47 G C 0.341 175.428 174.900 0.312 0.000 0.991 47 G CA -0.081 45.166 45.100 0.247 0.000 0.689 47 G HN 0.714 nan 8.290 nan 0.000 0.522 48 G N 0.074 108.982 108.800 0.180 0.000 2.451 48 G HA2 0.738 4.698 3.960 0.000 0.000 0.303 48 G HA3 0.738 4.698 3.960 0.000 0.000 0.303 48 G C -1.191 173.757 174.900 0.080 0.000 1.166 48 G CA -0.516 44.648 45.100 0.107 0.000 0.884 48 G HN 0.345 nan 8.290 nan 0.000 0.514 49 P HA 0.258 nan 4.420 nan 0.000 0.275 49 P C -0.180 177.056 177.300 -0.108 0.000 1.227 49 P CA -0.453 62.637 63.100 -0.017 0.000 0.781 49 P CB 1.201 32.890 31.700 -0.019 0.000 0.906 50 L N 4.783 125.871 121.223 -0.224 0.000 2.462 50 L HA 0.098 4.438 4.340 0.000 0.000 0.272 50 L C -1.253 175.257 176.870 -0.599 0.000 1.166 50 L CA -1.243 53.264 54.840 -0.555 0.000 0.880 50 L CB 0.123 41.601 42.059 -0.967 0.000 1.142 50 L HN 0.317 nan 8.230 nan 0.000 0.473 51 P HA 0.098 nan 4.420 nan 0.000 0.249 51 P C -0.849 176.337 177.300 -0.190 0.000 1.544 51 P CA 0.144 63.043 63.100 -0.336 0.000 0.932 51 P CB -0.331 31.167 31.700 -0.337 0.000 1.524 52 F N -3.135 116.639 119.950 -0.293 0.000 2.686 52 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 52 F C -0.897 174.697 175.800 -0.343 0.000 1.128 52 F CA -2.340 55.466 58.000 -0.323 0.000 0.946 52 F CB 0.390 39.174 39.000 -0.359 0.000 1.336 52 F HN -0.193 nan 8.300 nan 0.000 0.457 53 A N 1.307 124.056 122.820 -0.118 0.000 2.522 53 A HA 0.129 4.449 4.320 0.000 0.000 0.256 53 A C 0.351 177.855 177.584 -0.134 0.000 1.086 53 A CA -0.093 51.817 52.037 -0.212 0.000 0.763 53 A CB -0.752 18.121 19.000 -0.211 0.000 1.024 53 A HN 0.982 nan 8.150 nan 0.000 0.502 54 Y N 1.841 121.862 120.300 -0.466 0.000 2.256 54 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 54 Y C 1.668 177.536 175.900 -0.054 0.000 1.155 54 Y CA 2.461 60.360 58.100 -0.334 0.000 1.203 54 Y CB 0.167 38.281 38.460 -0.575 0.000 0.980 54 Y HN 0.798 nan 8.280 nan 0.000 0.530 55 D N 0.388 120.840 120.400 0.086 0.000 2.228 55 D HA -0.227 4.413 4.640 0.000 0.000 0.203 55 D C 2.113 178.684 176.300 0.451 0.000 0.988 55 D CA 1.819 55.944 54.000 0.207 0.000 0.864 55 D CB -0.523 40.195 40.800 -0.138 0.000 0.928 55 D HN 0.688 nan 8.370 nan 0.000 0.469 56 I N -2.112 118.629 120.570 0.285 0.000 2.756 56 I HA -0.142 4.028 4.170 0.000 0.000 0.262 56 I C 1.811 178.110 176.117 0.304 0.000 1.225 56 I CA 0.934 62.515 61.300 0.468 0.000 1.472 56 I CB -0.262 37.899 38.000 0.269 0.000 1.094 56 I HN -0.095 nan 8.210 nan 0.000 0.454 57 L N 1.124 122.332 121.223 -0.026 0.000 2.354 57 L HA 0.015 4.355 4.340 0.000 0.000 0.212 57 L C 2.807 179.552 176.870 -0.210 0.000 1.091 57 L CA 1.079 55.666 54.840 -0.421 0.000 0.828 57 L CB -0.776 40.901 42.059 -0.637 0.000 0.973 57 L HN 0.381 nan 8.230 nan 0.000 0.461 58 T N -3.278 111.409 114.554 0.222 0.000 2.788 58 T HA -0.189 4.161 4.350 0.000 0.000 0.268 58 T C 1.840 176.703 174.700 0.273 0.000 1.044 58 T CA 1.703 64.053 62.100 0.417 0.000 1.139 58 T CB -0.870 68.321 68.868 0.538 0.000 0.867 58 T HN 0.413 nan 8.240 nan 0.000 0.454 59 T N -0.465 114.179 114.554 0.149 0.000 3.160 59 T HA 0.158 4.508 4.350 0.000 0.000 0.257 59 T C 1.760 176.489 174.700 0.048 0.000 1.147 59 T CA 0.342 62.462 62.100 0.034 0.000 1.064 59 T CB -0.515 68.319 68.868 -0.058 0.000 0.949 59 T HN 0.294 nan 8.240 nan 0.000 0.526 60 V N -0.277 119.681 119.914 0.073 0.000 2.599 60 V HA 0.258 4.378 4.120 0.000 0.000 0.245 60 V C 1.258 177.476 176.094 0.206 0.000 1.046 60 V CA 0.235 62.651 62.300 0.194 0.000 1.065 60 V CB -0.630 31.286 31.823 0.155 0.000 0.703 60 V HN 0.444 nan 8.190 nan 0.000 0.464 66 R N 2.108 122.508 120.500 -0.167 0.000 2.323 66 R HA 0.217 4.557 4.340 0.000 0.000 0.198 66 R C 1.346 177.362 176.300 -0.474 0.000 0.988 66 R CA 0.424 56.166 56.100 -0.597 0.000 1.041 66 R CB -0.408 28.911 30.300 -1.636 0.000 0.926 66 R HN 0.444 nan 8.270 nan 0.000 0.476 67 V N -0.060 119.703 119.914 -0.252 0.000 2.594 67 V HA -0.084 4.036 4.120 0.000 0.000 0.253 67 V C 0.217 176.068 176.094 -0.405 0.000 1.069 67 V CA 1.234 63.369 62.300 -0.274 0.000 1.082 67 V CB -0.254 31.331 31.823 -0.396 0.000 0.680 67 V HN 0.207 nan 8.190 nan 0.000 0.469 68 F N 1.204 121.109 119.950 -0.075 0.000 2.606 68 F HA 0.610 5.137 4.527 0.000 0.000 0.347 68 F C 0.324 176.126 175.800 0.005 0.000 1.207 68 F CA 0.332 58.313 58.000 -0.032 0.000 1.306 68 F CB -0.043 38.949 39.000 -0.014 0.000 1.657 68 F HN 0.138 nan 8.300 nan 0.000 0.606 69 A N 1.665 124.571 122.820 0.144 0.000 2.488 69 A HA 0.415 4.735 4.320 0.000 0.000 0.295 69 A C -0.889 176.805 177.584 0.183 0.000 1.045 69 A CA -1.009 51.099 52.037 0.119 0.000 0.703 69 A CB 1.308 20.344 19.000 0.060 0.000 1.271 69 A HN 0.114 nan 8.150 nan 0.000 0.400 70 K N 2.235 122.711 120.400 0.127 0.000 2.416 70 K HA 0.222 4.542 4.320 0.000 0.000 0.283 70 K C -1.646 175.009 176.600 0.092 0.000 1.037 70 K CA 0.503 56.885 56.287 0.157 0.000 0.995 70 K CB -0.047 32.529 32.500 0.126 0.000 0.938 70 K HN 0.621 nan 8.250 nan 0.000 0.475 71 Y N 4.706 125.073 120.300 0.112 0.000 2.352 71 Y HA 0.306 4.856 4.550 0.000 0.000 0.339 71 Y C -1.629 174.321 175.900 0.083 0.000 0.992 71 Y CA -1.954 56.197 58.100 0.085 0.000 1.100 71 Y CB 1.535 40.035 38.460 0.067 0.000 1.192 71 Y HN 0.603 nan 8.280 nan 0.000 0.458 72 P HA 0.176 nan 4.420 nan 0.000 0.272 72 P C 0.603 177.985 177.300 0.136 0.000 1.240 72 P CA 0.202 63.378 63.100 0.126 0.000 0.791 72 P CB 0.738 32.493 31.700 0.091 0.000 0.978 73 E N 1.592 121.849 120.200 0.096 0.000 2.204 73 E HA -0.204 4.146 4.350 0.000 0.000 0.194 73 E C 1.197 177.833 176.600 0.060 0.000 0.989 73 E CA 1.532 57.976 56.400 0.074 0.000 0.824 73 E CB -1.159 28.572 29.700 0.052 0.000 0.756 73 E HN 0.680 nan 8.360 nan 0.000 0.477 74 N N -0.054 118.683 118.700 0.060 0.000 2.336 74 N HA 0.119 4.859 4.740 0.000 0.000 0.189 74 N C 0.095 175.628 175.510 0.039 0.000 1.113 74 N CA -0.016 53.061 53.050 0.046 0.000 0.858 74 N CB 0.085 38.600 38.487 0.047 0.000 0.970 74 N HN 0.437 nan 8.380 nan 0.000 0.471 75 I N 1.059 121.660 120.570 0.052 0.000 2.406 75 I HA 0.237 4.407 4.170 0.000 0.000 0.290 75 I C -0.224 175.898 176.117 0.008 0.000 0.999 75 I CA -1.304 60.005 61.300 0.015 0.000 1.124 75 I CB 2.475 40.471 38.000 -0.007 0.000 1.289 75 I HN -0.297 nan 8.210 nan 0.000 0.441 76 V N 4.653 124.525 119.914 -0.071 0.000 2.540 76 V HA -0.068 4.052 4.120 0.000 0.000 0.297 76 V C 0.388 176.321 176.094 -0.270 0.000 1.024 76 V CA 0.311 62.540 62.300 -0.119 0.000 1.105 76 V CB 0.381 32.149 31.823 -0.091 0.000 0.938 76 V HN 0.670 nan 8.190 nan 0.000 0.482 77 D N 3.810 123.991 120.400 -0.365 0.000 2.468 77 D HA 0.069 4.709 4.640 0.000 0.000 0.218 77 D C 0.617 176.621 176.300 -0.493 0.000 1.155 77 D CA -0.311 53.260 54.000 -0.715 0.000 0.924 77 D CB 0.425 40.891 40.800 -0.557 0.000 1.029 77 D HN 0.589 nan 8.370 nan 0.000 0.515 78 Y N 3.580 123.439 120.300 -0.735 0.000 2.256 78 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 78 Y C 1.078 176.478 175.900 -0.833 0.000 1.155 78 Y CA 1.760 59.375 58.100 -0.809 0.000 1.203 78 Y CB -0.067 37.734 38.460 -1.098 0.000 0.980 78 Y HN 0.353 nan 8.280 nan 0.000 0.530 79 F N -0.381 119.350 119.950 -0.364 0.000 2.179 79 F HA -0.004 4.523 4.527 0.000 0.000 0.292 79 F C 2.238 177.968 175.800 -0.116 0.000 1.089 79 F CA 1.071 58.832 58.000 -0.399 0.000 1.295 79 F CB -0.520 38.254 39.000 -0.376 0.000 1.041 79 F HN -0.275 nan 8.300 nan 0.000 0.487 80 K N 0.281 120.711 120.400 0.050 0.000 2.148 80 K HA -0.168 4.152 4.320 0.000 0.000 0.204 80 K C 1.996 178.636 176.600 0.067 0.000 1.050 80 K CA 1.041 57.388 56.287 0.100 0.000 0.942 80 K CB -0.305 32.188 32.500 -0.012 0.000 0.724 80 K HN 0.381 nan 8.250 nan 0.000 0.446 81 Q N 0.349 120.088 119.800 -0.102 0.000 2.170 81 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 81 Q C 2.148 178.045 176.000 -0.173 0.000 0.976 81 Q CA 1.825 57.537 55.803 -0.151 0.000 0.858 81 Q CB -0.020 28.559 28.738 -0.264 0.000 0.907 81 Q HN 0.350 nan 8.270 nan 0.000 0.433 82 S N -0.689 114.849 115.700 -0.269 0.000 2.481 82 S HA -0.029 4.441 4.470 0.000 0.000 0.231 82 S C 0.464 174.867 174.600 -0.328 0.000 0.996 82 S CA 0.005 57.981 58.200 -0.374 0.000 0.942 82 S CB -0.115 62.770 63.200 -0.524 0.000 0.768 82 S HN 0.089 nan 8.310 nan 0.000 0.520 83 F N 2.462 122.413 119.950 0.001 0.000 2.370 83 F HA 0.427 4.954 4.527 -0.000 0.000 0.324 83 F C -1.078 174.725 175.800 0.003 0.000 1.116 83 F CA -2.278 55.746 58.000 0.040 0.000 1.123 83 F CB 0.699 39.747 39.000 0.080 0.000 1.238 83 F HN -0.094 nan 8.300 nan 0.000 0.536 84 P HA -0.058 nan 4.420 nan 0.000 0.233 84 P C 0.607 178.021 177.300 0.190 0.000 1.167 84 P CA 1.033 64.286 63.100 0.255 0.000 0.770 84 P CB 0.230 32.004 31.700 0.123 0.000 0.837 85 E N 0.349 120.569 120.200 0.033 0.000 2.077 85 E HA 0.122 4.472 4.350 0.000 0.000 0.193 85 E C 1.413 177.947 176.600 -0.111 0.000 0.989 85 E CA 1.473 57.854 56.400 -0.032 0.000 0.800 85 E CB -0.723 28.939 29.700 -0.064 0.000 0.746 85 E HN 0.345 nan 8.360 nan 0.000 0.452 86 G N -0.923 107.634 108.800 -0.405 0.000 2.526 86 G HA2 -0.073 3.887 3.960 0.000 0.000 0.250 86 G HA3 -0.073 3.887 3.960 0.000 0.000 0.250 86 G C -0.997 173.725 174.900 -0.297 0.000 1.289 86 G CA -0.474 44.207 45.100 -0.698 0.000 0.947 86 G HN 0.393 nan 8.290 nan 0.000 0.517 87 Y N -2.025 118.097 120.300 -0.296 0.000 2.689 87 Y HA 0.829 5.379 4.550 0.000 0.000 0.333 87 Y C -0.092 175.830 175.900 0.036 0.000 1.208 87 Y CA -0.343 57.706 58.100 -0.085 0.000 1.055 87 Y CB 1.035 39.492 38.460 -0.005 0.000 1.304 87 Y HN 1.803 nan 8.280 nan 0.000 0.455 88 S N 1.270 117.005 115.700 0.058 0.000 2.599 88 S HA 0.803 5.273 4.470 0.000 0.000 0.294 88 S C -1.431 173.292 174.600 0.205 0.000 1.094 88 S CA -0.651 57.491 58.200 -0.096 0.000 0.931 88 S CB 1.985 65.124 63.200 -0.102 0.000 1.093 88 S HN 1.339 nan 8.310 nan 0.000 0.488 89 W N 0.247 121.552 121.300 0.008 0.000 2.962 89 W HA 0.777 5.437 4.660 -0.000 0.000 0.341 89 W C -1.474 174.980 176.519 -0.109 0.000 1.155 89 W CA -0.817 56.525 57.345 -0.006 0.000 1.165 89 W CB 0.810 30.285 29.460 0.025 0.000 1.435 89 W HN 0.718 nan 8.180 nan 0.000 0.546 90 E N 1.716 122.067 120.200 0.251 0.000 2.288 90 E HA 0.621 4.971 4.350 0.000 0.000 0.268 90 E C -1.182 175.522 176.600 0.173 0.000 0.885 90 E CA -1.112 55.364 56.400 0.128 0.000 0.767 90 E CB 3.388 33.085 29.700 -0.004 0.000 1.220 90 E HN 0.376 nan 8.360 nan 0.000 0.427 91 R N 1.205 121.776 120.500 0.118 0.000 2.584 91 R HA 0.376 4.716 4.340 0.000 0.000 0.276 91 R C -1.601 174.622 176.300 -0.129 0.000 1.046 91 R CA -0.424 55.648 56.100 -0.047 0.000 0.906 91 R CB 2.047 32.281 30.300 -0.110 0.000 1.215 91 R HN 0.511 nan 8.270 nan 0.000 0.449 92 S N 4.031 119.633 115.700 -0.163 0.000 2.475 92 S HA 0.556 5.026 4.470 0.000 0.000 0.298 92 S C -0.564 173.901 174.600 -0.225 0.000 1.119 92 S CA -0.608 57.490 58.200 -0.170 0.000 1.085 92 S CB 0.756 63.888 63.200 -0.114 0.000 1.028 92 S HN 0.566 nan 8.310 nan 0.000 0.489 93 M N 4.976 124.436 119.600 -0.234 0.000 2.018 93 M HA 0.335 4.815 4.480 0.000 0.000 0.311 93 M C -0.575 175.646 176.300 -0.131 0.000 0.928 93 M CA -0.549 54.593 55.300 -0.263 0.000 0.911 93 M CB 1.262 33.629 32.600 -0.388 0.000 1.447 93 M HN 0.474 nan 8.290 nan 0.000 0.407 94 N N 3.191 121.818 118.700 -0.122 0.000 2.527 94 N HA 0.259 4.999 4.740 0.000 0.000 0.236 94 N C -1.694 173.766 175.510 -0.083 0.000 0.999 94 N CA -0.121 52.895 53.050 -0.056 0.000 0.935 94 N CB 0.525 38.989 38.487 -0.037 0.000 1.132 94 N HN 0.381 nan 8.380 nan 0.000 0.511 95 Y N 0.843 121.159 120.300 0.027 0.000 2.301 95 Y HA 0.073 4.623 4.550 0.000 0.000 0.328 95 Y C 1.931 177.837 175.900 0.010 0.000 1.242 95 Y CA -0.350 57.753 58.100 0.006 0.000 1.323 95 Y CB 0.962 39.509 38.460 0.145 0.000 1.266 95 Y HN 0.535 nan 8.280 nan 0.000 0.527 96 E N -0.261 120.012 120.200 0.122 0.000 2.265 96 E HA -0.201 4.149 4.350 0.000 0.000 0.196 96 E C 0.310 177.026 176.600 0.194 0.000 0.996 96 E CA 1.499 57.977 56.400 0.129 0.000 0.832 96 E CB -0.172 29.591 29.700 0.105 0.000 0.756 96 E HN 0.754 nan 8.360 nan 0.000 0.491 97 D N -0.371 120.216 120.400 0.312 0.000 2.342 97 D HA 0.121 4.761 4.640 0.000 0.000 0.221 97 D C 1.258 177.652 176.300 0.157 0.000 1.101 97 D CA 0.371 54.517 54.000 0.244 0.000 0.837 97 D CB 0.514 41.487 40.800 0.288 0.000 0.938 97 D HN 0.345 nan 8.370 nan 0.000 0.508 98 G N -0.645 108.231 108.800 0.128 0.000 2.194 98 G HA2 -0.166 3.794 3.960 0.000 0.000 0.236 98 G HA3 -0.166 3.794 3.960 0.000 0.000 0.236 98 G C 0.680 175.539 174.900 -0.068 0.000 0.987 98 G CA -0.149 44.971 45.100 0.034 0.000 0.635 98 G HN 0.766 nan 8.290 nan 0.000 0.520 99 G N 0.098 108.827 108.800 -0.119 0.000 2.365 99 G HA2 0.499 4.459 3.960 0.000 0.000 0.249 99 G HA3 0.499 4.459 3.960 0.000 0.000 0.249 99 G C -0.099 174.554 174.900 -0.413 0.000 1.288 99 G CA 0.062 44.740 45.100 -0.704 0.000 0.887 99 G HN 0.745 nan 8.290 nan 0.000 0.524 100 I N 1.454 121.734 120.570 -0.482 0.000 2.499 100 I HA 0.226 4.396 4.170 0.000 0.000 0.288 100 I C -0.520 175.475 176.117 -0.203 0.000 1.048 100 I CA -0.662 60.525 61.300 -0.188 0.000 1.062 100 I CB 2.238 40.156 38.000 -0.138 0.000 1.238 100 I HN 0.301 nan 8.210 nan 0.000 0.426 101 C N 4.760 124.015 119.300 -0.076 0.000 2.322 101 C HA 0.467 4.927 4.460 0.000 0.000 0.324 101 C C 0.031 174.831 174.990 -0.316 0.000 1.284 101 C CA -0.731 58.151 59.018 -0.227 0.000 1.606 101 C CB 0.384 28.040 27.740 -0.141 0.000 2.251 101 C HN 0.598 nan 8.230 nan 0.000 0.502 102 N N 1.924 120.402 118.700 -0.370 0.000 2.421 102 N HA 0.753 5.493 4.740 0.000 0.000 0.285 102 N C -0.490 174.801 175.510 -0.366 0.000 1.027 102 N CA 0.067 52.941 53.050 -0.294 0.000 0.918 102 N CB 1.767 40.133 38.487 -0.203 0.000 1.152 102 N HN 0.881 nan 8.380 nan 0.000 0.485 103 A N 0.708 123.394 122.820 -0.223 0.000 2.475 103 A HA 0.810 5.130 4.320 0.000 0.000 0.301 103 A C -0.408 177.084 177.584 -0.153 0.000 1.059 103 A CA -0.642 51.307 52.037 -0.147 0.000 0.710 103 A CB 1.135 20.156 19.000 0.035 0.000 1.288 103 A HN 0.593 nan 8.150 nan 0.000 0.408 104 T N -0.661 113.693 114.554 -0.334 0.000 2.906 104 T HA 0.727 5.077 4.350 0.000 0.000 0.295 104 T C -1.067 173.112 174.700 -0.869 0.000 1.061 104 T CA -0.811 60.947 62.100 -0.570 0.000 1.000 104 T CB 1.804 70.475 68.868 -0.329 0.000 1.103 104 T HN 0.640 nan 8.240 nan 0.000 0.486 105 N N 0.821 118.759 118.700 -1.270 0.000 2.371 105 N HA 0.378 5.118 4.740 0.000 0.000 0.291 105 N C -2.258 172.825 175.510 -0.711 0.000 1.053 105 N CA -0.485 51.952 53.050 -1.023 0.000 0.870 105 N CB 2.362 40.030 38.487 -1.366 0.000 1.503 105 N HN 0.887 nan 8.380 nan 0.000 0.485 106 D N 2.989 123.159 120.400 -0.384 0.000 2.373 106 D HA 0.412 5.052 4.640 0.000 0.000 0.227 106 D C -0.478 175.733 176.300 -0.149 0.000 1.091 106 D CA -0.256 53.595 54.000 -0.247 0.000 0.840 106 D CB 0.512 41.229 40.800 -0.139 0.000 1.060 106 D HN 0.436 nan 8.370 nan 0.000 0.502 107 I N 3.994 124.444 120.570 -0.200 0.000 2.330 107 I HA 0.308 4.478 4.170 0.000 0.000 0.289 107 I C 0.550 176.770 176.117 0.172 0.000 1.001 107 I CA -0.449 60.864 61.300 0.022 0.000 1.193 107 I CB 1.468 39.396 38.000 -0.121 0.000 1.345 107 I HN 0.377 nan 8.210 nan 0.000 0.461 108 T N 3.539 118.271 114.554 0.297 0.000 2.883 108 T HA 0.731 5.081 4.350 0.000 0.000 0.284 108 T C -0.832 174.086 174.700 0.363 0.000 1.041 108 T CA -0.882 61.386 62.100 0.281 0.000 1.007 108 T CB 2.131 71.086 68.868 0.146 0.000 1.220 108 T HN 0.223 nan 8.240 nan 0.000 0.552 109 L N 1.404 122.772 121.223 0.243 0.000 2.381 109 L HA 0.602 4.942 4.340 0.000 0.000 0.274 109 L C -1.403 175.488 176.870 0.034 0.000 0.988 109 L CA -0.383 54.510 54.840 0.088 0.000 0.824 109 L CB 1.673 43.771 42.059 0.065 0.000 1.263 109 L HN 0.840 nan 8.230 nan 0.000 0.410 110 D N 4.001 124.395 120.400 -0.010 0.000 2.472 110 D HA 0.557 5.197 4.640 0.000 0.000 0.234 110 D C 0.761 177.037 176.300 -0.039 0.000 1.088 110 D CA 0.934 54.929 54.000 -0.009 0.000 0.882 110 D CB 0.957 41.760 40.800 0.005 0.000 1.037 110 D HN 0.821 nan 8.370 nan 0.000 0.520 111 G N 4.756 113.534 108.800 -0.036 0.000 2.574 111 G HA2 -0.309 3.651 3.960 0.000 0.000 0.301 111 G HA3 -0.309 3.651 3.960 0.000 0.000 0.301 111 G C 0.462 175.305 174.900 -0.094 0.000 1.166 111 G CA 0.387 45.459 45.100 -0.047 0.000 0.971 111 G HN 0.538 nan 8.290 nan 0.000 0.542 112 D N 0.365 120.704 120.400 -0.101 0.000 2.424 112 D HA 0.320 4.960 4.640 0.000 0.000 0.220 112 D C 0.092 176.270 176.300 -0.204 0.000 1.150 112 D CA 0.392 54.299 54.000 -0.155 0.000 0.831 112 D CB 0.234 40.987 40.800 -0.079 0.000 0.981 112 D HN 0.502 nan 8.370 nan 0.000 0.500 113 C N 1.449 120.641 119.300 -0.179 0.000 2.298 113 C HA 0.403 4.863 4.460 0.000 0.000 0.323 113 C C -0.160 174.743 174.990 -0.145 0.000 1.284 113 C CA -0.752 58.194 59.018 -0.120 0.000 1.577 113 C CB -1.135 26.581 27.740 -0.040 0.000 2.249 113 C HN 0.151 nan 8.230 nan 0.000 0.497 114 Y N 5.829 126.146 120.300 0.028 0.000 2.425 114 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 114 Y C 0.845 176.748 175.900 0.005 0.000 1.157 114 Y CA -0.080 58.071 58.100 0.085 0.000 1.372 114 Y CB 0.388 38.975 38.460 0.213 0.000 1.253 114 Y HN 0.395 nan 8.280 nan 0.000 0.536 115 I N 4.533 125.264 120.570 0.269 0.000 2.389 115 I HA 0.189 4.359 4.170 0.000 0.000 0.288 115 I C -1.031 175.308 176.117 0.370 0.000 0.999 115 I CA -1.447 59.956 61.300 0.171 0.000 1.129 115 I CB 0.790 38.864 38.000 0.125 0.000 1.288 115 I HN 0.432 nan 8.210 nan 0.000 0.444 116 Y N 3.476 123.853 120.300 0.128 0.000 2.341 116 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 116 Y C 0.600 176.524 175.900 0.039 0.000 1.014 116 Y CA -1.684 56.464 58.100 0.080 0.000 1.111 116 Y CB 1.159 39.689 38.460 0.117 0.000 1.194 116 Y HN 0.512 nan 8.280 nan 0.000 0.462 117 E N 4.227 124.510 120.200 0.137 0.000 2.102 117 E HA 0.500 4.850 4.350 0.000 0.000 0.263 117 E C -1.378 175.205 176.600 -0.028 0.000 0.894 117 E CA -0.253 56.176 56.400 0.048 0.000 0.746 117 E CB 0.519 30.221 29.700 0.005 0.000 1.129 117 E HN 0.649 nan 8.360 nan 0.000 0.416 118 I N 3.660 124.236 120.570 0.010 0.000 2.441 118 I HA 0.413 4.583 4.170 0.000 0.000 0.295 118 I C -0.139 175.949 176.117 -0.048 0.000 0.994 118 I CA -0.905 60.365 61.300 -0.050 0.000 1.144 118 I CB 1.661 39.692 38.000 0.053 0.000 1.314 118 I HN 0.337 nan 8.210 nan 0.000 0.445 119 R N 5.591 126.034 120.500 -0.096 0.000 2.562 119 R HA 0.578 4.918 4.340 0.000 0.000 0.298 119 R C -1.943 174.354 176.300 -0.005 0.000 0.961 119 R CA -0.477 55.583 56.100 -0.066 0.000 0.881 119 R CB 1.137 31.376 30.300 -0.102 0.000 1.159 119 R HN 0.466 nan 8.270 nan 0.000 0.450 120 F N 3.477 123.343 119.950 -0.139 0.000 2.562 120 F HA 0.489 5.016 4.527 -0.000 0.000 0.319 120 F C -1.414 174.350 175.800 -0.060 0.000 1.154 120 F CA -0.584 57.367 58.000 -0.081 0.000 0.931 120 F CB 1.927 40.911 39.000 -0.026 0.000 1.198 120 F HN 0.527 nan 8.300 nan 0.000 0.444 121 D N 4.779 124.939 120.400 -0.399 0.000 2.479 121 D HA 0.327 4.967 4.640 0.000 0.000 0.246 121 D C -0.591 175.540 176.300 -0.282 0.000 1.336 121 D CA -0.347 53.535 54.000 -0.197 0.000 0.967 121 D CB 2.031 42.751 40.800 -0.133 0.000 1.275 121 D HN 0.761 nan 8.370 nan 0.000 0.577 122 G N 0.634 109.388 108.800 -0.076 0.000 2.415 122 G HA2 0.615 4.575 3.960 0.000 0.000 0.327 122 G HA3 0.615 4.575 3.960 0.000 0.000 0.327 122 G C -0.039 174.869 174.900 0.013 0.000 1.182 122 G CA -0.550 44.552 45.100 0.004 0.000 0.924 122 G HN 0.307 nan 8.290 nan 0.000 0.470 123 V N -0.119 119.708 119.914 -0.146 0.000 3.102 123 V HA 0.678 4.798 4.120 0.000 0.000 0.312 123 V C 0.364 176.304 176.094 -0.258 0.000 1.135 123 V CA -1.179 61.048 62.300 -0.121 0.000 1.022 123 V CB 1.868 33.638 31.823 -0.088 0.000 1.056 123 V HN 0.725 nan 8.190 nan 0.000 0.436 124 N N -0.574 118.053 118.700 -0.123 0.000 2.741 124 N HA -0.191 4.549 4.740 0.000 0.000 0.251 124 N C -0.605 174.825 175.510 -0.133 0.000 1.112 124 N CA 1.101 54.084 53.050 -0.112 0.000 0.750 124 N CB -1.447 36.969 38.487 -0.119 0.000 1.119 124 N HN 0.745 nan 8.380 nan 0.000 0.561 125 F N 1.483 121.427 119.950 -0.010 0.000 2.541 125 F HA 0.202 4.729 4.527 -0.000 0.000 0.378 125 F C -1.295 174.494 175.800 -0.019 0.000 1.068 125 F CA -1.560 56.425 58.000 -0.025 0.000 1.199 125 F CB 0.092 39.050 39.000 -0.070 0.000 1.091 125 F HN -0.107 nan 8.300 nan 0.000 0.555 126 P HA 0.028 nan 4.420 nan 0.000 0.266 126 P C 0.162 177.500 177.300 0.062 0.000 1.195 126 P CA 0.122 63.274 63.100 0.088 0.000 0.768 126 P CB 0.826 32.568 31.700 0.069 0.000 0.838 127 A N 3.258 126.102 122.820 0.039 0.000 2.024 127 A HA -0.195 4.125 4.320 0.000 0.000 0.220 127 A C 1.548 179.129 177.584 -0.006 0.000 1.164 127 A CA 1.619 53.668 52.037 0.019 0.000 0.643 127 A CB -0.802 18.208 19.000 0.017 0.000 0.806 127 A HN 0.501 nan 8.150 nan 0.000 0.451 128 N N -0.252 118.443 118.700 -0.008 0.000 2.280 128 N HA 0.120 4.860 4.740 0.000 0.000 0.192 128 N C 0.783 176.258 175.510 -0.059 0.000 1.109 128 N CA 0.651 53.684 53.050 -0.029 0.000 0.855 128 N CB 0.158 38.635 38.487 -0.018 0.000 0.974 128 N HN 0.397 nan 8.380 nan 0.000 0.482 129 G N 1.425 110.189 108.800 -0.060 0.000 2.569 129 G HA2 0.160 4.120 3.960 0.000 0.000 0.249 129 G HA3 0.160 4.120 3.960 0.000 0.000 0.249 129 G C -1.305 173.455 174.900 -0.234 0.000 1.216 129 G CA -0.810 44.210 45.100 -0.134 0.000 0.845 129 G HN -0.014 nan 8.290 nan 0.000 0.568 130 P HA -0.076 nan 4.420 nan 0.000 0.225 130 P C 1.773 178.854 177.300 -0.364 0.000 1.148 130 P CA 0.358 63.217 63.100 -0.402 0.000 0.779 130 P CB 0.226 31.581 31.700 -0.574 0.000 0.780 131 V N 0.081 119.747 119.914 -0.414 0.000 2.256 131 V HA -0.174 3.946 4.120 0.000 0.000 0.240 131 V C 2.622 178.526 176.094 -0.318 0.000 1.036 131 V CA 1.685 63.714 62.300 -0.452 0.000 1.008 131 V CB -1.070 30.206 31.823 -0.911 0.000 0.648 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.346 119.105 119.600 -0.249 0.000 2.296 132 M HA -0.077 4.403 4.480 0.000 0.000 0.265 132 M C 1.852 178.085 176.300 -0.112 0.000 1.064 132 M CA 1.333 56.558 55.300 -0.124 0.000 1.109 132 M CB -1.044 31.526 32.600 -0.050 0.000 1.396 132 M HN 0.349 nan 8.290 nan 0.000 0.430 133 Q N 0.522 120.241 119.800 -0.135 0.000 2.319 133 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 133 Q C -0.102 175.820 176.000 -0.130 0.000 0.896 133 Q CA 0.017 55.750 55.803 -0.117 0.000 0.942 133 Q CB 0.190 28.864 28.738 -0.106 0.000 1.083 133 Q HN 0.479 nan 8.270 nan 0.000 0.510 134 K N 0.667 120.969 120.400 -0.162 0.000 3.257 134 K HA -0.208 4.112 4.320 0.000 0.000 0.270 134 K C 0.244 176.757 176.600 -0.144 0.000 0.984 134 K CA 0.366 56.551 56.287 -0.170 0.000 0.739 134 K CB -1.017 31.388 32.500 -0.158 0.000 1.351 134 K HN 0.196 nan 8.250 nan 0.000 0.463 135 R N 0.427 120.830 120.500 -0.162 0.000 2.507 135 R HA 0.014 4.354 4.340 0.000 0.000 0.298 135 R C 0.579 176.793 176.300 -0.143 0.000 0.999 135 R CA 0.401 56.417 56.100 -0.139 0.000 1.082 135 R CB 0.628 30.843 30.300 -0.142 0.000 1.246 135 R HN 0.422 nan 8.270 nan 0.000 0.553 136 T N -3.154 111.304 114.554 -0.160 0.000 2.913 136 T HA 0.295 4.645 4.350 0.000 0.000 0.287 136 T C 1.145 175.773 174.700 -0.119 0.000 1.008 136 T CA -0.729 61.277 62.100 -0.156 0.000 1.067 136 T CB 2.085 70.831 68.868 -0.203 0.000 0.996 136 T HN -0.217 nan 8.240 nan 0.000 0.513 137 V N 1.629 121.482 119.914 -0.102 0.000 2.721 137 V HA 0.360 4.480 4.120 0.000 0.000 0.236 137 V C 0.576 176.656 176.094 -0.024 0.000 1.116 137 V CA 0.981 63.253 62.300 -0.047 0.000 1.148 137 V CB -0.421 31.382 31.823 -0.033 0.000 0.886 137 V HN 1.158 nan 8.190 nan 0.000 0.490 138 K N -1.565 118.810 120.400 -0.042 0.000 2.642 138 K HA 0.242 4.562 4.320 0.000 0.000 0.290 138 K C -2.075 174.528 176.600 0.006 0.000 1.006 138 K CA -0.847 55.452 56.287 0.020 0.000 0.869 138 K CB 0.684 33.262 32.500 0.130 0.000 1.499 138 K HN 0.027 nan 8.250 nan 0.000 0.403 139 W N 1.971 123.371 121.300 0.167 0.000 2.218 139 W HA 0.196 4.857 4.660 0.001 0.000 0.326 139 W C 0.492 177.118 176.519 0.179 0.000 1.276 139 W CA -0.147 57.294 57.345 0.161 0.000 1.210 139 W CB 0.655 30.198 29.460 0.138 0.000 1.143 139 W HN 0.319 nan 8.180 nan 0.000 0.563 140 E N 3.763 124.208 120.200 0.407 0.000 2.374 140 E HA 0.147 4.497 4.350 0.000 0.000 0.260 140 E C -1.865 174.850 176.600 0.192 0.000 1.101 140 E CA -1.593 54.956 56.400 0.249 0.000 0.907 140 E CB -0.205 29.591 29.700 0.160 0.000 1.014 140 E HN 0.060 nan 8.360 nan 0.000 0.427 141 P HA -0.024 nan 4.420 nan 0.000 0.268 141 P C -0.454 176.839 177.300 -0.011 0.000 1.208 141 P CA 0.083 63.156 63.100 -0.045 0.000 0.777 141 P CB 0.624 32.153 31.700 -0.286 0.000 0.875 142 S N -0.139 115.566 115.700 0.008 0.000 2.661 142 S HA 0.679 5.149 4.470 0.000 0.000 0.285 142 S C -0.900 173.726 174.600 0.043 0.000 1.138 142 S CA -0.632 57.561 58.200 -0.011 0.000 0.855 142 S CB 1.331 64.472 63.200 -0.098 0.000 1.136 142 S HN 0.308 nan 8.310 nan 0.000 0.484 143 T N 1.383 115.959 114.554 0.037 0.000 2.864 143 T HA 0.435 4.785 4.350 0.000 0.000 0.299 143 T C -0.834 173.924 174.700 0.097 0.000 1.011 143 T CA -0.437 61.717 62.100 0.090 0.000 0.975 143 T CB 1.140 70.050 68.868 0.069 0.000 0.962 143 T HN 0.714 nan 8.240 nan 0.000 0.448 144 E N 2.536 122.819 120.200 0.138 0.000 2.313 144 E HA 0.297 4.647 4.350 0.000 0.000 0.276 144 E C -0.717 175.905 176.600 0.037 0.000 1.031 144 E CA -0.692 55.758 56.400 0.083 0.000 0.857 144 E CB 0.553 30.341 29.700 0.146 0.000 1.040 144 E HN 0.195 nan 8.360 nan 0.000 0.408 145 K N 3.558 123.956 120.400 -0.002 0.000 2.265 145 K HA 0.349 4.669 4.320 0.000 0.000 0.267 145 K C -1.193 175.237 176.600 -0.283 0.000 0.994 145 K CA -0.380 55.809 56.287 -0.165 0.000 0.860 145 K CB 1.007 33.523 32.500 0.026 0.000 1.099 145 K HN 0.320 nan 8.250 nan 0.000 0.448 146 L N 4.877 125.701 121.223 -0.666 0.000 2.322 146 L HA 0.572 4.912 4.340 0.000 0.000 0.281 146 L C -0.897 175.647 176.870 -0.543 0.000 1.014 146 L CA -0.704 53.791 54.840 -0.574 0.000 0.815 146 L CB 0.645 42.255 42.059 -0.748 0.000 1.247 146 L HN 0.601 nan 8.230 nan 0.000 0.421 147 Y N 0.532 120.622 120.300 -0.351 0.000 2.609 147 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 147 Y C -1.172 174.679 175.900 -0.082 0.000 1.129 147 Y CA -1.565 56.440 58.100 -0.159 0.000 1.040 147 Y CB 0.997 39.469 38.460 0.020 0.000 1.310 147 Y HN 0.141 nan 8.280 nan 0.000 0.460 148 V N 3.210 123.161 119.914 0.062 0.000 2.567 148 V HA 0.634 4.755 4.120 0.000 0.000 0.289 148 V C -0.260 175.866 176.094 0.052 0.000 1.049 148 V CA -0.556 61.727 62.300 -0.029 0.000 0.969 148 V CB 1.367 33.184 31.823 -0.010 0.000 0.995 148 V HN 0.839 nan 8.190 nan 0.000 0.471 149 R N 2.524 123.012 120.500 -0.019 0.000 2.566 149 R HA 0.337 4.677 4.340 0.000 0.000 0.271 149 R C -1.099 175.198 176.300 -0.006 0.000 1.071 149 R CA -0.483 55.632 56.100 0.026 0.000 0.915 149 R CB 1.330 31.668 30.300 0.064 0.000 1.228 149 R HN 0.782 nan 8.270 nan 0.000 0.449 150 D N 2.946 123.352 120.400 0.009 0.000 2.772 150 D HA -0.180 4.460 4.640 0.000 0.000 0.233 150 D C 0.668 176.969 176.300 0.000 0.000 1.143 150 D CA 2.006 56.009 54.000 0.004 0.000 0.700 150 D CB -1.110 39.691 40.800 0.002 0.000 1.076 150 D HN 1.072 nan 8.370 nan 0.000 0.430 151 G N -2.026 106.773 108.800 -0.001 0.000 2.168 151 G HA2 -0.204 3.756 3.960 0.000 0.000 0.263 151 G HA3 -0.204 3.756 3.960 0.000 0.000 0.263 151 G C 0.470 175.372 174.900 0.005 0.000 0.977 151 G CA 1.256 46.360 45.100 0.006 0.000 0.659 151 G HN 1.303 nan 8.290 nan 0.000 0.533 152 V N -3.102 116.792 119.914 -0.033 0.000 3.155 152 V HA 0.926 5.046 4.120 0.000 0.000 0.313 152 V C 0.016 175.989 176.094 -0.201 0.000 1.162 152 V CA -1.550 60.707 62.300 -0.071 0.000 1.048 152 V CB 2.087 33.898 31.823 -0.022 0.000 1.092 152 V HN 0.768 nan 8.190 nan 0.000 0.447 153 L N 2.093 123.114 121.223 -0.337 0.000 2.295 153 L HA 0.647 4.987 4.340 0.000 0.000 0.285 153 L C -0.141 176.604 176.870 -0.208 0.000 1.035 153 L CA -0.103 54.496 54.840 -0.401 0.000 0.806 153 L CB 1.056 42.628 42.059 -0.812 0.000 1.214 153 L HN 0.764 nan 8.230 nan 0.000 0.426 154 K N 3.679 123.851 120.400 -0.381 0.000 2.203 154 K HA 0.793 5.113 4.320 0.000 0.000 0.251 154 K C -0.494 175.867 176.600 -0.397 0.000 0.944 154 K CA -0.717 55.274 56.287 -0.494 0.000 0.829 154 K CB 2.021 33.942 32.500 -0.966 0.000 1.125 154 K HN 0.811 nan 8.250 nan 0.000 0.430 155 G N 2.075 110.763 108.800 -0.186 0.000 2.737 155 G HA2 0.379 4.339 3.960 0.000 0.000 0.290 155 G HA3 0.379 4.339 3.960 0.000 0.000 0.290 155 G C -1.354 173.534 174.900 -0.019 0.000 1.482 155 G CA -0.457 44.633 45.100 -0.018 0.000 1.017 155 G HN 0.349 nan 8.290 nan 0.000 0.529 156 D N 0.542 120.974 120.400 0.054 0.000 2.362 156 D HA 0.598 5.238 4.640 0.000 0.000 0.247 156 D C -0.763 175.560 176.300 0.038 0.000 1.050 156 D CA -0.354 53.694 54.000 0.080 0.000 0.839 156 D CB 2.756 43.658 40.800 0.170 0.000 1.283 156 D HN 0.348 nan 8.370 nan 0.000 0.477 157 V N 2.242 122.148 119.914 -0.012 0.000 2.777 157 V HA 0.323 4.443 4.120 0.000 0.000 0.306 157 V C -1.453 174.524 176.094 -0.196 0.000 1.112 157 V CA -0.800 61.431 62.300 -0.115 0.000 0.917 157 V CB 2.048 33.743 31.823 -0.213 0.000 1.018 157 V HN 0.388 nan 8.190 nan 0.000 0.426 158 N N 7.240 125.853 118.700 -0.144 0.000 2.405 158 N HA 0.378 5.118 4.740 0.000 0.000 0.260 158 N C -0.498 174.881 175.510 -0.218 0.000 1.152 158 N CA 0.011 52.973 53.050 -0.147 0.000 0.948 158 N CB 0.892 39.334 38.487 -0.076 0.000 1.111 158 N HN 0.581 nan 8.380 nan 0.000 0.485 159 M N 1.232 120.662 119.600 -0.284 0.000 2.508 159 M HA 0.611 5.091 4.480 0.000 0.000 0.327 159 M C -0.223 176.125 176.300 0.080 0.000 1.160 159 M CA -0.965 54.191 55.300 -0.241 0.000 0.980 159 M CB 1.744 33.900 32.600 -0.741 0.000 1.693 159 M HN 0.402 nan 8.290 nan 0.000 0.452 160 A N 3.247 126.230 122.820 0.272 0.000 2.427 160 A HA 0.781 5.101 4.320 0.000 0.000 0.298 160 A C -1.377 176.411 177.584 0.340 0.000 1.036 160 A CA -0.642 51.554 52.037 0.265 0.000 0.701 160 A CB 1.275 20.350 19.000 0.126 0.000 1.250 160 A HN 0.822 nan 8.150 nan 0.000 0.412 161 L N 1.967 123.276 121.223 0.143 0.000 2.275 161 L HA 0.449 4.789 4.340 0.000 0.000 0.288 161 L C 0.937 177.843 176.870 0.060 0.000 1.046 161 L CA -0.433 54.366 54.840 -0.068 0.000 0.805 161 L CB 1.846 43.737 42.059 -0.279 0.000 1.193 161 L HN 0.756 nan 8.230 nan 0.000 0.426 162 S N 3.958 119.648 115.700 -0.017 0.000 2.549 162 S HA 0.434 4.904 4.470 0.000 0.000 0.283 162 S C -0.266 174.227 174.600 -0.178 0.000 1.320 162 S CA -0.455 57.598 58.200 -0.246 0.000 1.058 162 S CB 0.247 63.359 63.200 -0.146 0.000 0.882 162 S HN 0.392 nan 8.310 nan 0.000 0.498 163 L N 4.295 125.392 121.223 -0.209 0.000 2.334 163 L HA 0.443 4.783 4.340 0.000 0.000 0.272 163 L C 1.577 178.381 176.870 -0.109 0.000 1.020 163 L CA -0.691 54.070 54.840 -0.131 0.000 0.812 163 L CB 1.064 43.061 42.059 -0.104 0.000 1.264 163 L HN 0.763 nan 8.230 nan 0.000 0.439 164 E N 1.979 122.127 120.200 -0.087 0.000 2.085 164 E HA -0.171 4.179 4.350 0.000 0.000 0.194 164 E C 1.700 178.268 176.600 -0.053 0.000 0.994 164 E CA 1.468 57.831 56.400 -0.062 0.000 0.801 164 E CB 0.020 29.687 29.700 -0.055 0.000 0.743 164 E HN 0.958 nan 8.360 nan 0.000 0.453 165 G N 0.304 109.071 108.800 -0.055 0.000 2.848 165 G HA2 0.242 4.202 3.960 0.000 0.000 0.208 165 G HA3 0.242 4.202 3.960 0.000 0.000 0.208 165 G C 0.563 175.440 174.900 -0.039 0.000 1.152 165 G CA 0.406 45.482 45.100 -0.041 0.000 0.789 165 G HN 0.484 nan 8.290 nan 0.000 0.531 166 G N -2.103 106.661 108.800 -0.059 0.000 2.612 166 G HA2 0.504 4.464 3.960 0.000 0.000 0.686 166 G HA3 0.504 4.464 3.960 0.000 0.000 0.686 166 G C 0.376 175.230 174.900 -0.076 0.000 1.274 166 G CA 0.008 45.069 45.100 -0.064 0.000 0.849 166 G HN 2.133 nan 8.290 nan 0.000 0.595 167 G N -0.539 108.212 108.800 -0.081 0.000 2.760 167 G HA2 0.371 4.332 3.960 0.000 0.000 0.246 167 G HA3 0.371 4.332 3.960 0.000 0.000 0.246 167 G C -0.483 174.302 174.900 -0.191 0.000 1.359 167 G CA 0.751 45.839 45.100 -0.020 0.000 0.861 167 G HN 2.098 nan 8.290 nan 0.000 0.541 168 H N -1.808 117.306 119.070 0.073 0.000 2.865 168 H HA 0.674 5.231 4.556 0.000 0.000 0.372 168 H C -1.049 174.387 175.328 0.179 0.000 1.173 168 H CA -0.370 55.739 56.048 0.102 0.000 1.147 168 H CB 1.952 31.762 29.762 0.080 0.000 1.805 168 H HN 0.797 nan 8.280 nan 0.000 0.553 169 Y N 1.573 121.970 120.300 0.162 0.000 2.338 169 Y HA 0.454 5.004 4.550 0.001 0.000 0.333 169 Y C -1.131 174.887 175.900 0.197 0.000 0.968 169 Y CA -0.942 57.243 58.100 0.142 0.000 1.123 169 Y CB 0.820 39.331 38.460 0.085 0.000 1.165 169 Y HN 0.477 nan 8.280 nan 0.000 0.452 170 R N 4.313 124.749 120.500 -0.107 0.000 2.486 170 R HA 0.631 4.971 4.340 0.000 0.000 0.286 170 R C -1.264 174.901 176.300 -0.224 0.000 0.999 170 R CA -0.472 55.569 56.100 -0.099 0.000 0.993 170 R CB 1.491 31.782 30.300 -0.014 0.000 1.084 170 R HN 0.819 nan 8.270 nan 0.000 0.487 171 C N 1.783 120.993 119.300 -0.150 0.000 2.686 171 C HA 0.413 4.873 4.460 0.000 0.000 0.318 171 C C -1.524 173.383 174.990 -0.138 0.000 1.160 171 C CA -0.636 58.225 59.018 -0.261 0.000 1.396 171 C CB 1.612 29.063 27.740 -0.481 0.000 1.924 171 C HN 0.705 nan 8.230 nan 0.000 0.471 172 D N 3.988 124.342 120.400 -0.077 0.000 2.344 172 D HA 0.494 5.134 4.640 0.000 0.000 0.239 172 D C -0.675 175.718 176.300 0.154 0.000 1.064 172 D CA 0.008 54.007 54.000 -0.002 0.000 0.829 172 D CB 0.862 41.654 40.800 -0.014 0.000 1.129 172 D HN 0.319 nan 8.370 nan 0.000 0.506 173 F N 1.627 121.466 119.950 -0.185 0.000 2.394 173 F HA 0.381 4.907 4.527 -0.000 0.000 0.340 173 F C 0.906 176.617 175.800 -0.147 0.000 1.105 173 F CA -0.685 57.197 58.000 -0.197 0.000 1.124 173 F CB 0.985 39.833 39.000 -0.254 0.000 1.145 173 F HN -0.066 nan 8.300 nan 0.000 0.505 174 K N 2.267 122.662 120.400 -0.008 0.000 2.604 174 K HA 0.411 4.731 4.320 0.000 0.000 0.247 174 K C -0.975 175.537 176.600 -0.147 0.000 0.956 174 K CA -0.491 55.765 56.287 -0.050 0.000 0.896 174 K CB 1.797 34.278 32.500 -0.031 0.000 1.131 174 K HN 0.515 nan 8.250 nan 0.000 0.440 175 T N 1.336 115.757 114.554 -0.221 0.000 2.859 175 T HA 0.341 4.691 4.350 0.000 0.000 0.281 175 T C -0.189 174.246 174.700 -0.442 0.000 1.005 175 T CA -0.481 61.376 62.100 -0.405 0.000 1.025 175 T CB 1.534 69.984 68.868 -0.698 0.000 0.977 175 T HN 0.273 nan 8.240 nan 0.000 0.458 176 T N 3.258 117.592 114.554 -0.367 0.000 2.786 176 T HA 0.469 4.819 4.350 0.000 0.000 0.283 176 T C -1.045 173.538 174.700 -0.195 0.000 0.992 176 T CA -0.480 61.468 62.100 -0.253 0.000 0.954 176 T CB 0.197 68.999 68.868 -0.111 0.000 0.934 176 T HN 0.399 nan 8.240 nan 0.000 0.440 177 Y N 2.038 122.392 120.300 0.091 0.000 2.330 177 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 177 Y C 0.705 176.740 175.900 0.225 0.000 1.036 177 Y CA -0.958 57.307 58.100 0.275 0.000 1.125 177 Y CB 1.275 39.899 38.460 0.273 0.000 1.194 177 Y HN 0.352 nan 8.280 nan 0.000 0.469 178 K N 2.489 123.201 120.400 0.520 0.000 2.656 178 K HA 0.652 4.972 4.320 0.000 0.000 0.241 178 K C -0.807 175.999 176.600 0.344 0.000 0.967 178 K CA -0.653 55.849 56.287 0.358 0.000 0.946 178 K CB 1.686 34.302 32.500 0.192 0.000 1.164 178 K HN 0.766 nan 8.250 nan 0.000 0.459 179 A N 2.416 125.388 122.820 0.254 0.000 2.445 179 A HA 0.091 4.411 4.320 0.000 0.000 0.242 179 A C 0.649 178.226 177.584 -0.013 0.000 1.075 179 A CA 0.026 52.046 52.037 -0.029 0.000 0.777 179 A CB 0.314 19.053 19.000 -0.435 0.000 1.013 179 A HN 0.802 nan 8.150 nan 0.000 0.493 180 K N 0.360 120.731 120.400 -0.049 0.000 2.432 180 K HA -0.032 4.288 4.320 0.000 0.000 0.196 180 K C 0.613 177.179 176.600 -0.056 0.000 1.038 180 K CA 1.195 57.457 56.287 -0.042 0.000 0.986 180 K CB -0.042 32.427 32.500 -0.051 0.000 0.782 180 K HN 0.792 nan 8.250 nan 0.000 0.485 181 K N -0.729 119.617 120.400 -0.090 0.000 2.395 181 K HA 0.343 4.663 4.320 0.000 0.000 0.245 181 K C -0.596 175.945 176.600 -0.097 0.000 1.017 181 K CA -0.920 55.318 56.287 -0.082 0.000 0.852 181 K CB 1.657 34.106 32.500 -0.084 0.000 1.311 181 K HN -0.330 nan 8.250 nan 0.000 0.452 182 V N 2.088 121.959 119.914 -0.072 0.000 2.479 182 V HA 0.178 4.298 4.120 0.000 0.000 0.281 182 V C 0.204 176.235 176.094 -0.104 0.000 1.031 182 V CA -0.315 61.946 62.300 -0.066 0.000 1.038 182 V CB 0.287 32.088 31.823 -0.037 0.000 0.981 182 V HN 0.591 nan 8.190 nan 0.000 0.478 183 V N 2.378 122.210 119.914 -0.137 0.000 3.102 183 V HA 0.681 4.802 4.120 0.000 0.000 0.312 183 V C -0.453 175.588 176.094 -0.088 0.000 1.135 183 V CA -1.310 60.884 62.300 -0.177 0.000 1.022 183 V CB 1.923 33.516 31.823 -0.382 0.000 1.056 183 V HN 0.661 nan 8.190 nan 0.000 0.436 184 Q N 1.517 121.271 119.800 -0.077 0.000 2.289 184 Q HA 0.390 4.730 4.340 0.000 0.000 0.273 184 Q C -0.831 175.190 176.000 0.034 0.000 1.029 184 Q CA 0.416 56.205 55.803 -0.024 0.000 0.896 184 Q CB 0.372 29.087 28.738 -0.038 0.000 1.182 184 Q HN 0.758 nan 8.270 nan 0.000 0.385 185 L N 7.846 129.101 121.223 0.053 0.000 2.331 185 L HA 0.439 4.779 4.340 0.000 0.000 0.278 185 L C -1.780 175.093 176.870 0.004 0.000 1.106 185 L CA -1.863 53.007 54.840 0.049 0.000 0.824 185 L CB 0.781 42.847 42.059 0.012 0.000 1.142 185 L HN 0.696 nan 8.230 nan 0.000 0.443 186 P HA 0.180 nan 4.420 nan 0.000 0.278 186 P C -1.075 176.251 177.300 0.043 0.000 1.258 186 P CA -0.652 62.440 63.100 -0.013 0.000 0.811 186 P CB 0.891 32.567 31.700 -0.041 0.000 1.063 187 D N -0.288 120.146 120.400 0.057 0.000 2.371 187 D HA 0.029 4.669 4.640 0.000 0.000 0.242 187 D C -0.021 176.394 176.300 0.192 0.000 1.218 187 D CA 0.170 54.233 54.000 0.107 0.000 0.945 187 D CB -0.028 40.822 40.800 0.084 0.000 1.137 187 D HN 0.340 nan 8.370 nan 0.000 0.464 188 Y N 2.110 122.432 120.300 0.037 0.000 2.805 188 Y HA -0.042 4.508 4.550 -0.000 0.000 0.331 188 Y C 0.808 176.630 175.900 -0.129 0.000 1.241 188 Y CA 0.915 58.983 58.100 -0.054 0.000 1.546 188 Y CB -0.028 38.371 38.460 -0.101 0.000 1.248 188 Y HN 0.363 nan 8.280 nan 0.000 0.559 189 H N 3.575 122.230 119.070 -0.691 0.000 2.928 189 H HA 0.469 5.025 4.556 0.000 0.000 0.285 189 H C -2.004 172.674 175.328 -1.084 0.000 1.438 189 H CA -1.321 54.276 56.048 -0.750 0.000 1.176 189 H CB 0.729 30.320 29.762 -0.285 0.000 1.864 189 H HN 0.489 nan 8.280 nan 0.000 0.567 190 F N -0.340 119.402 119.950 -0.346 0.000 2.563 190 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 190 F C -0.415 175.141 175.800 -0.408 0.000 1.076 190 F CA -1.085 56.627 58.000 -0.479 0.000 0.921 190 F CB 2.554 41.152 39.000 -0.670 0.000 1.209 190 F HN 0.255 nan 8.300 nan 0.000 0.462 191 V N 1.696 121.553 119.914 -0.096 0.000 2.443 191 V HA 0.289 4.409 4.120 0.000 0.000 0.293 191 V C -1.006 175.014 176.094 -0.123 0.000 1.021 191 V CA -0.862 61.345 62.300 -0.155 0.000 0.848 191 V CB 1.531 33.207 31.823 -0.244 0.000 0.998 191 V HN 0.593 nan 8.190 nan 0.000 0.424 192 D N 3.661 124.042 120.400 -0.032 0.000 2.351 192 D HA 0.340 4.980 4.640 0.000 0.000 0.251 192 D C -0.102 176.059 176.300 -0.232 0.000 1.137 192 D CA 0.318 54.306 54.000 -0.019 0.000 0.879 192 D CB 0.471 41.307 40.800 0.061 0.000 1.181 192 D HN 0.498 nan 8.370 nan 0.000 0.448 193 H N 1.276 120.318 119.070 -0.047 0.000 2.622 193 H HA 0.356 4.912 4.556 0.000 0.000 0.363 193 H C -0.754 174.511 175.328 -0.105 0.000 1.151 193 H CA -0.494 55.496 56.048 -0.098 0.000 1.184 193 H CB 1.980 31.686 29.762 -0.093 0.000 1.643 193 H HN 0.385 nan 8.280 nan 0.000 0.531 194 H N 1.885 120.804 119.070 -0.251 0.000 3.181 194 H HA 0.316 4.872 4.556 -0.000 0.000 0.331 194 H C -1.465 173.827 175.328 -0.059 0.000 0.988 194 H CA -0.457 55.473 56.048 -0.196 0.000 1.449 194 H CB 0.455 30.032 29.762 -0.307 0.000 1.749 194 H HN 0.577 nan 8.280 nan 0.000 0.501 195 I N 3.967 124.585 120.570 0.080 0.000 2.412 195 I HA 0.390 4.560 4.170 0.000 0.000 0.296 195 I C -0.885 175.262 176.117 0.050 0.000 0.987 195 I CA -0.314 61.025 61.300 0.065 0.000 1.180 195 I CB 0.812 38.888 38.000 0.126 0.000 1.340 195 I HN 0.639 nan 8.210 nan 0.000 0.455 196 E N 7.348 127.580 120.200 0.052 0.000 2.290 196 E HA 0.387 4.737 4.350 0.000 0.000 0.274 196 E C -1.161 175.528 176.600 0.148 0.000 0.889 196 E CA -0.646 55.789 56.400 0.059 0.000 0.760 196 E CB 2.621 32.268 29.700 -0.089 0.000 1.206 196 E HN 0.512 nan 8.360 nan 0.000 0.419 197 I N 3.833 124.508 120.570 0.175 0.000 2.421 197 I HA 0.025 4.195 4.170 0.000 0.000 0.291 197 I C 1.298 177.486 176.117 0.120 0.000 1.089 197 I CA -0.011 61.396 61.300 0.178 0.000 1.354 197 I CB 0.429 38.548 38.000 0.197 0.000 1.413 197 I HN 0.361 nan 8.210 nan 0.000 0.513 198 K N 3.688 124.138 120.400 0.084 0.000 2.262 198 K HA 0.101 4.421 4.320 0.000 0.000 0.200 198 K C 0.489 177.087 176.600 -0.003 0.000 1.049 198 K CA 0.481 56.756 56.287 -0.021 0.000 0.979 198 K CB 0.300 32.680 32.500 -0.199 0.000 0.773 198 K HN 0.741 nan 8.250 nan 0.000 0.474 199 S N 0.036 115.754 115.700 0.030 0.000 2.547 199 S HA 0.540 5.010 4.470 0.000 0.000 0.270 199 S C -1.171 173.414 174.600 -0.025 0.000 1.150 199 S CA -0.956 57.217 58.200 -0.046 0.000 0.850 199 S CB 1.504 64.661 63.200 -0.072 0.000 1.118 199 S HN 0.424 nan 8.310 nan 0.000 0.461 200 H N -1.165 117.773 119.070 -0.219 0.000 3.094 200 H HA 0.677 5.233 4.556 -0.000 0.000 0.346 200 H C -1.444 173.665 175.328 -0.365 0.000 1.238 200 H CA -0.812 55.020 56.048 -0.360 0.000 1.209 200 H CB 0.333 29.704 29.762 -0.652 0.000 1.911 200 H HN 0.631 nan 8.280 nan 0.000 0.540 201 D N 0.804 121.044 120.400 -0.267 0.000 2.433 201 D HA 0.108 4.748 4.640 0.000 0.000 0.255 201 D C 1.263 177.438 176.300 -0.209 0.000 1.226 201 D CA -0.829 53.030 54.000 -0.235 0.000 1.015 201 D CB 1.038 41.755 40.800 -0.138 0.000 1.091 201 D HN 0.711 nan 8.370 nan 0.000 0.527 202 K N -0.571 119.744 120.400 -0.142 0.000 2.052 202 K HA -0.255 4.065 4.320 0.000 0.000 0.215 202 K C 0.527 177.111 176.600 -0.025 0.000 1.053 202 K CA 2.299 58.538 56.287 -0.079 0.000 0.934 202 K CB -0.264 32.206 32.500 -0.051 0.000 0.717 202 K HN 0.641 nan 8.250 nan 0.000 0.450 203 D N -2.028 118.369 120.400 -0.004 0.000 2.368 203 D HA -0.017 4.623 4.640 0.000 0.000 0.218 203 D C -0.468 175.934 176.300 0.169 0.000 1.112 203 D CA -0.341 53.706 54.000 0.079 0.000 0.834 203 D CB -0.270 40.550 40.800 0.034 0.000 0.953 203 D HN 0.353 nan 8.370 nan 0.000 0.505 204 Y N 0.061 120.325 120.300 -0.060 0.000 4.409 204 Y HA -0.338 4.211 4.550 -0.000 0.000 0.228 204 Y C 1.931 177.760 175.900 -0.119 0.000 1.108 204 Y CA 0.575 58.571 58.100 -0.173 0.000 1.955 204 Y CB -2.570 35.706 38.460 -0.307 0.000 1.615 204 Y HN 0.245 nan 8.280 nan 0.000 0.665 205 S N -1.301 114.424 115.700 0.041 0.000 2.399 205 S HA -0.053 4.417 4.470 0.000 0.000 0.231 205 S C 0.619 175.230 174.600 0.019 0.000 1.022 205 S CA 1.152 59.380 58.200 0.047 0.000 0.983 205 S CB 0.133 63.350 63.200 0.028 0.000 0.803 205 S HN 0.448 nan 8.310 nan 0.000 0.480 206 N N 0.884 119.564 118.700 -0.034 0.000 2.372 206 N HA 0.590 5.330 4.740 0.000 0.000 0.285 206 N C -1.759 173.693 175.510 -0.098 0.000 1.008 206 N CA -0.298 52.721 53.050 -0.052 0.000 0.880 206 N CB 2.214 40.670 38.487 -0.052 0.000 1.239 206 N HN 0.064 nan 8.380 nan 0.000 0.484 207 V N 2.284 122.140 119.914 -0.097 0.000 2.638 207 V HA 0.351 4.471 4.120 0.000 0.000 0.306 207 V C -0.122 175.952 176.094 -0.034 0.000 1.052 207 V CA -1.020 61.213 62.300 -0.112 0.000 0.885 207 V CB 2.315 33.958 31.823 -0.300 0.000 0.999 207 V HN 0.605 nan 8.190 nan 0.000 0.424 208 N N 3.999 122.708 118.700 0.015 0.000 2.437 208 N HA 0.502 5.242 4.740 0.000 0.000 0.259 208 N C -1.562 174.046 175.510 0.163 0.000 0.983 208 N CA -0.423 52.669 53.050 0.071 0.000 0.937 208 N CB 1.707 40.248 38.487 0.089 0.000 1.122 208 N HN 0.546 nan 8.380 nan 0.000 0.499 209 L N 4.526 125.842 121.223 0.154 0.000 2.365 209 L HA 0.479 4.819 4.340 0.000 0.000 0.273 209 L C -1.128 175.843 176.870 0.169 0.000 1.000 209 L CA -0.558 54.409 54.840 0.212 0.000 0.819 209 L CB 1.468 43.645 42.059 0.197 0.000 1.284 209 L HN 0.579 nan 8.230 nan 0.000 0.418 210 H N 3.570 122.679 119.070 0.064 0.000 2.637 210 H HA 0.497 5.053 4.556 0.000 0.000 0.363 210 H C -1.306 174.054 175.328 0.053 0.000 1.131 210 H CA -0.780 55.294 56.048 0.043 0.000 1.183 210 H CB 2.659 32.440 29.762 0.033 0.000 1.637 210 H HN 0.577 nan 8.280 nan 0.000 0.531 211 E N 2.386 122.672 120.200 0.143 0.000 2.314 211 E HA 0.145 4.495 4.350 0.000 0.000 0.272 211 E C -1.401 175.302 176.600 0.170 0.000 0.884 211 E CA -0.746 55.729 56.400 0.124 0.000 0.753 211 E CB 2.226 31.996 29.700 0.118 0.000 1.213 211 E HN 0.777 nan 8.360 nan 0.000 0.432 212 H N 0.904 120.048 119.070 0.123 0.000 2.600 212 H HA 0.834 5.390 4.556 0.000 0.000 0.357 212 H C -1.832 173.557 175.328 0.102 0.000 1.106 212 H CA -0.843 55.273 56.048 0.114 0.000 1.193 212 H CB 1.772 31.600 29.762 0.110 0.000 1.594 212 H HN 0.454 nan 8.280 nan 0.000 0.526 213 A N 3.009 125.895 122.820 0.111 0.000 2.486 213 A HA 0.480 4.800 4.320 0.000 0.000 0.300 213 A C -1.069 176.508 177.584 -0.011 0.000 1.048 213 A CA -0.767 51.225 52.037 -0.075 0.000 0.696 213 A CB 2.101 20.991 19.000 -0.183 0.000 1.278 213 A HN 0.849 nan 8.150 nan 0.000 0.405 214 E N 1.573 121.734 120.200 -0.065 0.000 2.281 214 E HA 0.601 4.951 4.350 0.000 0.000 0.266 214 E C -0.446 176.128 176.600 -0.043 0.000 0.893 214 E CA -0.605 55.787 56.400 -0.014 0.000 0.798 214 E CB 1.648 31.387 29.700 0.065 0.000 1.245 214 E HN 1.070 nan 8.360 nan 0.000 0.410 215 A N 4.419 127.115 122.820 -0.207 0.000 2.340 215 A HA 0.539 4.859 4.320 0.000 0.000 0.268 215 A C -0.555 177.018 177.584 -0.018 0.000 1.100 215 A CA -0.132 51.724 52.037 -0.303 0.000 0.803 215 A CB 0.319 18.665 19.000 -1.089 0.000 1.043 215 A HN 0.784 nan 8.150 nan 0.000 0.488 216 H N -0.773 118.305 119.070 0.014 0.000 2.990 216 H HA 0.784 5.340 4.556 -0.000 0.000 0.336 216 H C -0.866 174.628 175.328 0.277 0.000 1.306 216 H CA -0.192 55.919 56.048 0.105 0.000 1.118 216 H CB 1.013 30.826 29.762 0.085 0.000 1.856 216 H HN 0.933 nan 8.280 nan 0.000 0.538 217 S N 0.000 115.896 115.700 0.327 0.000 2.498 217 S HA 0.000 4.470 4.470 0.000 0.000 0.327 217 S CA 0.000 58.406 58.200 0.343 0.000 1.107 217 S CB 0.000 63.314 63.200 0.190 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517