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 2z6z_1_A 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 HAEAHSELP 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 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.240 58.200 0.066 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 V N 2.346 122.298 119.914 0.063 0.000 3.129 3 V HA 0.430 4.549 4.120 -0.001 0.000 0.259 3 V C 0.566 176.656 176.094 -0.006 0.000 1.116 3 V CA 0.489 62.808 62.300 0.031 0.000 1.127 3 V CB -0.394 31.462 31.823 0.055 0.000 0.742 3 V HN 0.730 nan 8.190 nan 0.000 0.474 4 I N 2.922 123.519 120.570 0.045 0.000 2.291 4 I HA 0.472 4.641 4.170 -0.001 0.000 0.292 4 I C 0.152 176.373 176.117 0.172 0.000 1.064 4 I CA -0.179 61.134 61.300 0.022 0.000 1.269 4 I CB 0.421 38.415 38.000 -0.011 0.000 1.418 4 I HN 0.258 nan 8.210 nan 0.000 0.485 5 K N 7.803 128.268 120.400 0.108 0.000 2.123 5 K HA 0.437 4.757 4.320 -0.001 0.000 0.248 5 K C -1.644 175.122 176.600 0.277 0.000 0.969 5 K CA -2.009 54.387 56.287 0.181 0.000 0.882 5 K CB 0.770 33.313 32.500 0.072 0.000 1.080 5 K HN 0.055 nan 8.250 nan 0.000 0.441 6 P HA -0.125 nan 4.420 nan 0.000 0.217 6 P C -0.506 176.929 177.300 0.226 0.000 1.148 6 P CA 1.512 64.803 63.100 0.319 0.000 0.828 6 P CB 0.348 32.152 31.700 0.175 0.000 0.783 7 D N -0.682 119.810 120.400 0.153 0.000 2.593 7 D HA 0.382 5.022 4.640 -0.001 0.000 0.251 7 D C -0.015 176.346 176.300 0.102 0.000 1.140 7 D CA -0.045 54.032 54.000 0.128 0.000 0.855 7 D CB 1.503 42.354 40.800 0.085 0.000 1.267 7 D HN -0.026 nan 8.370 nan 0.000 0.532 8 M N 1.174 120.863 119.600 0.150 0.000 2.593 8 M HA 0.374 4.853 4.480 -0.001 0.000 0.290 8 M C -0.254 176.136 176.300 0.149 0.000 1.244 8 M CA -0.990 54.369 55.300 0.098 0.000 0.857 8 M CB 2.855 35.486 32.600 0.053 0.000 1.738 8 M HN -0.141 nan 8.290 nan 0.000 0.461 9 K N 1.430 121.866 120.400 0.059 0.000 2.168 9 K HA 0.797 5.116 4.320 -0.001 0.000 0.239 9 K C -1.012 175.660 176.600 0.119 0.000 0.999 9 K CA -0.480 55.844 56.287 0.061 0.000 0.900 9 K CB 1.679 34.176 32.500 -0.005 0.000 1.111 9 K HN 0.614 nan 8.250 nan 0.000 0.452 10 I N 0.853 121.450 120.570 0.045 0.000 2.619 10 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 10 I C -0.583 175.454 176.117 -0.134 0.000 1.100 10 I CA -0.716 60.561 61.300 -0.039 0.000 1.043 10 I CB 2.415 40.376 38.000 -0.065 0.000 1.239 10 I HN 0.267 nan 8.210 nan 0.000 0.420 11 K N 6.453 126.724 120.400 -0.215 0.000 2.482 11 K HA 0.788 5.107 4.320 -0.001 0.000 0.251 11 K C -1.882 174.603 176.600 -0.192 0.000 0.936 11 K CA -0.585 55.613 56.287 -0.148 0.000 0.791 11 K CB 2.367 34.827 32.500 -0.068 0.000 1.213 11 K HN 0.519 nan 8.250 nan 0.000 0.428 12 L N 0.048 121.221 121.223 -0.083 0.000 2.568 12 L HA 0.702 5.041 4.340 -0.001 0.000 0.257 12 L C -1.463 175.471 176.870 0.107 0.000 1.024 12 L CA -0.857 54.012 54.840 0.047 0.000 0.854 12 L CB 2.020 44.182 42.059 0.173 0.000 1.460 12 L HN 0.621 nan 8.230 nan 0.000 0.409 13 R N 2.202 122.797 120.500 0.159 0.000 2.533 13 R HA 0.734 5.074 4.340 -0.001 0.000 0.288 13 R C -1.830 174.572 176.300 0.169 0.000 1.039 13 R CA -0.652 55.533 56.100 0.142 0.000 0.909 13 R CB 1.791 32.141 30.300 0.083 0.000 1.195 13 R HN 1.011 nan 8.270 nan 0.000 0.438 14 M N 3.868 123.593 119.600 0.208 0.000 2.311 14 M HA 0.422 4.902 4.480 -0.001 0.000 0.325 14 M C -1.367 174.934 176.300 0.002 0.000 1.061 14 M CA -0.292 55.099 55.300 0.152 0.000 0.957 14 M CB 1.799 34.572 32.600 0.289 0.000 1.646 14 M HN 0.652 nan 8.290 nan 0.000 0.434 15 E N 2.934 123.080 120.200 -0.089 0.000 2.212 15 E HA 0.803 5.152 4.350 -0.001 0.000 0.268 15 E C -0.526 175.890 176.600 -0.306 0.000 0.902 15 E CA -0.748 55.530 56.400 -0.204 0.000 0.779 15 E CB 2.465 32.101 29.700 -0.107 0.000 1.172 15 E HN 0.960 nan 8.360 nan 0.000 0.409 16 G N 0.621 109.075 108.800 -0.576 0.000 2.490 16 G HA2 0.697 4.657 3.960 -0.001 0.000 0.308 16 G HA3 0.697 4.657 3.960 -0.001 0.000 0.308 16 G C -1.804 172.912 174.900 -0.306 0.000 1.286 16 G CA -0.095 44.759 45.100 -0.411 0.000 0.825 16 G HN 0.613 nan 8.290 nan 0.000 0.479 17 A N -1.491 121.430 122.820 0.167 0.000 2.589 17 A HA 0.762 5.081 4.320 -0.001 0.000 0.296 17 A C -1.729 176.097 177.584 0.403 0.000 1.062 17 A CA -0.430 51.823 52.037 0.360 0.000 0.686 17 A CB 1.815 20.908 19.000 0.154 0.000 1.282 17 A HN 1.647 nan 8.150 nan 0.000 0.404 18 V N 2.399 122.506 119.914 0.322 0.000 2.525 18 V HA 0.415 4.535 4.120 -0.001 0.000 0.299 18 V C -0.046 176.160 176.094 0.186 0.000 1.034 18 V CA -0.502 61.876 62.300 0.129 0.000 0.863 18 V CB 1.336 32.931 31.823 -0.379 0.000 0.999 18 V HN 1.026 nan 8.190 nan 0.000 0.423 19 N N 3.798 122.588 118.700 0.150 0.000 2.725 19 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 19 N C 1.121 176.623 175.510 -0.013 0.000 1.103 19 N CA 1.908 55.025 53.050 0.112 0.000 0.707 19 N CB -1.093 37.516 38.487 0.203 0.000 1.043 19 N HN 1.577 nan 8.380 nan 0.000 0.553 20 G N -1.765 107.016 108.800 -0.031 0.000 2.159 20 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.256 20 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.256 20 G C -0.392 174.371 174.900 -0.228 0.000 0.977 20 G CA 0.419 45.433 45.100 -0.144 0.000 0.652 20 G HN 0.658 nan 8.290 nan 0.000 0.531 21 H N 1.343 120.509 119.070 0.160 0.000 2.581 21 H HA 0.355 4.911 4.556 -0.001 0.000 0.308 21 H C -2.176 173.330 175.328 0.296 0.000 1.040 21 H CA -1.360 54.805 56.048 0.196 0.000 1.231 21 H CB 1.805 31.686 29.762 0.197 0.000 1.396 21 H HN 0.264 nan 8.280 nan 0.000 0.467 22 P HA 0.125 nan 4.420 nan 0.000 0.272 22 P C -0.561 176.988 177.300 0.415 0.000 1.223 22 P CA -0.007 63.261 63.100 0.279 0.000 0.784 22 P CB 0.883 32.666 31.700 0.138 0.000 0.923 23 F N -1.746 118.304 119.950 0.166 0.000 2.741 23 F HA 0.784 5.310 4.527 -0.001 0.000 0.311 23 F C -2.181 173.703 175.800 0.141 0.000 1.149 23 F CA -1.307 56.790 58.000 0.161 0.000 0.930 23 F CB 0.768 39.900 39.000 0.219 0.000 1.312 23 F HN 0.538 nan 8.300 nan 0.000 0.450 24 A N 1.896 124.809 122.820 0.154 0.000 2.520 24 A HA 0.884 5.203 4.320 -0.001 0.000 0.298 24 A C -1.755 175.968 177.584 0.233 0.000 1.051 24 A CA -0.747 51.324 52.037 0.055 0.000 0.690 24 A CB 1.521 20.541 19.000 0.034 0.000 1.281 24 A HN 0.879 nan 8.150 nan 0.000 0.402 25 I N 0.733 121.445 120.570 0.238 0.000 2.722 25 I HA 0.444 4.614 4.170 -0.001 0.000 0.295 25 I C -0.485 175.744 176.117 0.186 0.000 1.161 25 I CA -0.319 61.140 61.300 0.266 0.000 1.032 25 I CB 2.668 40.926 38.000 0.430 0.000 1.244 25 I HN 0.777 nan 8.210 nan 0.000 0.421 26 E N 1.996 122.258 120.200 0.103 0.000 2.299 26 E HA 0.788 5.138 4.350 -0.001 0.000 0.265 26 E C -0.724 175.865 176.600 -0.018 0.000 0.911 26 E CA -0.849 55.586 56.400 0.057 0.000 0.789 26 E CB 2.895 32.623 29.700 0.047 0.000 1.246 26 E HN 0.770 nan 8.360 nan 0.000 0.427 27 G N -0.217 108.562 108.800 -0.035 0.000 2.690 27 G HA2 0.589 4.548 3.960 -0.001 0.000 0.291 27 G HA3 0.589 4.548 3.960 -0.001 0.000 0.291 27 G C -1.339 173.521 174.900 -0.066 0.000 1.403 27 G CA -0.649 44.401 45.100 -0.084 0.000 0.864 27 G HN 0.420 nan 8.290 nan 0.000 0.480 28 V N -1.556 118.316 119.914 -0.070 0.000 2.733 28 V HA 1.030 5.149 4.120 -0.001 0.000 0.306 28 V C 0.090 176.143 176.094 -0.068 0.000 1.084 28 V CA 0.154 62.417 62.300 -0.063 0.000 0.905 28 V CB 1.290 33.087 31.823 -0.044 0.000 1.010 28 V HN 1.800 nan 8.190 nan 0.000 0.424 29 G N 3.334 112.091 108.800 -0.071 0.000 2.682 29 G HA2 0.891 4.850 3.960 -0.001 0.000 0.303 29 G HA3 0.891 4.850 3.960 -0.001 0.000 0.303 29 G C -1.772 173.091 174.900 -0.061 0.000 1.341 29 G CA -0.310 44.741 45.100 -0.082 0.000 0.784 29 G HN 1.643 nan 8.290 nan 0.000 0.497 30 L N -2.555 118.612 121.223 -0.093 0.000 2.518 30 L HA 1.012 5.352 4.340 -0.001 0.000 0.257 30 L C 0.038 176.836 176.870 -0.119 0.000 0.980 30 L CA -0.770 54.045 54.840 -0.041 0.000 0.837 30 L CB 1.327 43.373 42.059 -0.021 0.000 1.410 30 L HN 1.446 nan 8.230 nan 0.000 0.410 31 G N 0.008 108.820 108.800 0.019 0.000 2.608 31 G HA2 0.622 4.582 3.960 -0.001 0.000 0.291 31 G HA3 0.622 4.582 3.960 -0.001 0.000 0.291 31 G C -1.797 173.296 174.900 0.321 0.000 1.425 31 G CA -0.945 44.154 45.100 -0.001 0.000 0.787 31 G HN 0.491 nan 8.290 nan 0.000 0.484 32 K N 1.639 122.221 120.400 0.303 0.000 2.419 32 K HA 0.289 4.608 4.320 -0.001 0.000 0.244 32 K C -1.938 174.857 176.600 0.325 0.000 1.045 32 K CA -1.675 54.786 56.287 0.289 0.000 1.004 32 K CB 2.654 35.272 32.500 0.196 0.000 1.376 32 K HN 0.072 nan 8.250 nan 0.000 0.460 33 P HA -0.200 nan 4.420 nan 0.000 0.216 33 P C 0.528 177.722 177.300 -0.177 0.000 1.157 33 P CA 1.499 64.500 63.100 -0.166 0.000 0.880 33 P CB 0.112 31.489 31.700 -0.537 0.000 0.791 34 F N -0.971 119.055 119.950 0.126 0.000 2.661 34 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 34 F C 2.002 177.882 175.800 0.133 0.000 1.137 34 F CA 0.735 58.806 58.000 0.118 0.000 1.454 34 F CB -0.416 38.637 39.000 0.088 0.000 1.103 34 F HN -0.080 nan 8.300 nan 0.000 0.577 35 E N -0.249 120.116 120.200 0.275 0.000 2.476 35 E HA 0.161 4.511 4.350 -0.001 0.000 0.199 35 E C 1.685 178.418 176.600 0.221 0.000 1.021 35 E CA 0.649 57.179 56.400 0.217 0.000 0.907 35 E CB 0.078 29.878 29.700 0.165 0.000 0.974 35 E HN 0.261 nan 8.360 nan 0.000 0.489 36 G N 2.297 111.240 108.800 0.239 0.000 2.246 36 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.273 36 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.273 36 G C -0.080 174.990 174.900 0.284 0.000 1.055 36 G CA 0.696 45.956 45.100 0.267 0.000 0.851 36 G HN 0.160 nan 8.290 nan 0.000 0.500 37 K N -0.321 120.212 120.400 0.222 0.000 2.422 37 K HA 0.655 4.975 4.320 -0.001 0.000 0.251 37 K C 0.013 176.592 176.600 -0.035 0.000 0.933 37 K CA -0.789 55.554 56.287 0.094 0.000 0.798 37 K CB 1.999 34.505 32.500 0.010 0.000 1.238 37 K HN 0.575 nan 8.250 nan 0.000 0.428 38 Q N -0.482 119.216 119.800 -0.169 0.000 2.575 38 Q HA 0.663 5.002 4.340 -0.001 0.000 0.290 38 Q C -1.492 174.301 176.000 -0.346 0.000 0.963 38 Q CA -1.069 54.492 55.803 -0.402 0.000 0.783 38 Q CB 2.123 30.368 28.738 -0.823 0.000 1.467 38 Q HN 0.603 nan 8.270 nan 0.000 0.402 39 S N 0.662 116.118 115.700 -0.406 0.000 2.550 39 S HA 0.853 5.322 4.470 -0.001 0.000 0.270 39 S C -0.700 173.731 174.600 -0.282 0.000 1.145 39 S CA -0.805 57.080 58.200 -0.525 0.000 0.852 39 S CB 1.557 64.136 63.200 -1.035 0.000 1.119 39 S HN 0.949 nan 8.310 nan 0.000 0.465 40 M N 0.260 119.759 119.600 -0.168 0.000 2.644 40 M HA 0.665 5.144 4.480 -0.001 0.000 0.273 40 M C -2.370 173.900 176.300 -0.050 0.000 1.253 40 M CA -0.681 54.562 55.300 -0.095 0.000 0.852 40 M CB 2.018 34.577 32.600 -0.069 0.000 1.708 40 M HN 0.436 nan 8.290 nan 0.000 0.471 41 D N 2.680 123.046 120.400 -0.056 0.000 2.344 41 D HA 0.644 5.284 4.640 -0.001 0.000 0.239 41 D C -1.290 174.967 176.300 -0.071 0.000 1.064 41 D CA -0.195 53.778 54.000 -0.044 0.000 0.829 41 D CB 2.495 43.274 40.800 -0.034 0.000 1.129 41 D HN 0.529 nan 8.370 nan 0.000 0.506 42 L N 2.074 123.251 121.223 -0.077 0.000 2.329 42 L HA 0.461 4.801 4.340 -0.001 0.000 0.279 42 L C 0.210 177.071 176.870 -0.016 0.000 1.014 42 L CA -0.652 54.127 54.840 -0.103 0.000 0.814 42 L CB 1.545 43.494 42.059 -0.183 0.000 1.257 42 L HN -0.011 nan 8.230 nan 0.000 0.424 43 K N 2.431 122.838 120.400 0.012 0.000 2.463 43 K HA 0.460 4.780 4.320 -0.001 0.000 0.255 43 K C -1.158 175.507 176.600 0.108 0.000 0.942 43 K CA -0.798 55.520 56.287 0.052 0.000 0.814 43 K CB 2.692 35.209 32.500 0.028 0.000 1.122 43 K HN 0.204 nan 8.250 nan 0.000 0.425 44 V N 4.604 124.605 119.914 0.145 0.000 2.529 44 V HA -0.013 4.106 4.120 -0.001 0.000 0.292 44 V C 0.925 177.099 176.094 0.134 0.000 1.028 44 V CA 0.349 62.760 62.300 0.185 0.000 1.074 44 V CB 0.659 32.591 31.823 0.183 0.000 0.958 44 V HN 0.713 nan 8.190 nan 0.000 0.481 45 K N 3.104 123.590 120.400 0.143 0.000 2.313 45 K HA 0.317 4.636 4.320 -0.001 0.000 0.197 45 K C 0.362 177.025 176.600 0.105 0.000 1.061 45 K CA 0.458 56.807 56.287 0.103 0.000 0.980 45 K CB 0.754 33.306 32.500 0.087 0.000 0.888 45 K HN 0.730 nan 8.250 nan 0.000 0.502 46 E N -1.109 119.176 120.200 0.142 0.000 2.383 46 E HA 0.448 4.797 4.350 -0.001 0.000 0.275 46 E C -0.285 176.439 176.600 0.208 0.000 0.918 46 E CA -0.318 56.167 56.400 0.141 0.000 0.764 46 E CB 2.125 31.894 29.700 0.115 0.000 1.252 46 E HN 0.147 nan 8.360 nan 0.000 0.449 47 G N 1.120 110.026 108.800 0.177 0.000 2.162 47 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 47 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 47 G C 0.459 175.432 174.900 0.122 0.000 0.976 47 G CA -0.068 45.154 45.100 0.203 0.000 0.655 47 G HN 0.734 nan 8.290 nan 0.000 0.533 48 G N 0.406 109.260 108.800 0.090 0.000 2.476 48 G HA2 0.643 4.603 3.960 -0.001 0.000 0.269 48 G HA3 0.643 4.603 3.960 -0.001 0.000 0.269 48 G C -1.165 173.741 174.900 0.011 0.000 1.195 48 G CA -0.277 44.843 45.100 0.034 0.000 0.843 48 G HN 0.379 nan 8.290 nan 0.000 0.545 49 P HA 0.237 nan 4.420 nan 0.000 0.281 49 P C 0.025 177.247 177.300 -0.129 0.000 1.252 49 P CA -0.440 62.631 63.100 -0.048 0.000 0.778 49 P CB 1.231 32.907 31.700 -0.039 0.000 0.895 50 L N 5.852 126.941 121.223 -0.222 0.000 2.601 50 L HA -0.004 4.336 4.340 -0.001 0.000 0.277 50 L C -0.771 175.790 176.870 -0.516 0.000 1.219 50 L CA -0.882 53.637 54.840 -0.535 0.000 0.915 50 L CB -0.066 41.459 42.059 -0.889 0.000 1.160 50 L HN 0.340 nan 8.230 nan 0.000 0.494 51 P HA 0.010 nan 4.420 nan 0.000 0.255 51 P C -0.376 176.806 177.300 -0.196 0.000 1.248 51 P CA 0.341 63.300 63.100 -0.235 0.000 0.807 51 P CB 0.077 31.709 31.700 -0.113 0.000 1.150 52 F N -1.329 118.483 119.950 -0.229 0.000 2.598 52 F HA 0.812 5.339 4.527 -0.001 0.000 0.327 52 F C -0.176 175.422 175.800 -0.337 0.000 1.057 52 F CA -2.476 55.348 58.000 -0.293 0.000 0.957 52 F CB 0.279 39.081 39.000 -0.330 0.000 1.278 52 F HN -0.211 nan 8.300 nan 0.000 0.484 53 A N 1.593 124.341 122.820 -0.120 0.000 2.545 53 A HA 0.044 4.364 4.320 -0.001 0.000 0.253 53 A C 0.502 178.015 177.584 -0.118 0.000 1.074 53 A CA -0.125 51.782 52.037 -0.216 0.000 0.760 53 A CB -0.972 17.897 19.000 -0.218 0.000 1.005 53 A HN 0.990 nan 8.150 nan 0.000 0.506 54 Y N 1.885 121.910 120.300 -0.458 0.000 2.315 54 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 54 Y C 1.635 177.516 175.900 -0.032 0.000 1.154 54 Y CA 2.410 60.333 58.100 -0.295 0.000 1.229 54 Y CB 0.166 38.319 38.460 -0.511 0.000 0.980 54 Y HN 0.794 nan 8.280 nan 0.000 0.540 55 D N 0.422 120.876 120.400 0.091 0.000 2.228 55 D HA -0.217 4.423 4.640 -0.001 0.000 0.203 55 D C 2.062 178.594 176.300 0.387 0.000 0.988 55 D CA 1.757 55.865 54.000 0.181 0.000 0.864 55 D CB -0.471 40.240 40.800 -0.149 0.000 0.928 55 D HN 0.692 nan 8.370 nan 0.000 0.469 56 I N -2.339 118.378 120.570 0.246 0.000 3.001 56 I HA -0.097 4.073 4.170 -0.001 0.000 0.268 56 I C 1.718 178.029 176.117 0.324 0.000 1.267 56 I CA 0.754 62.325 61.300 0.452 0.000 1.472 56 I CB -0.214 37.932 38.000 0.244 0.000 1.089 56 I HN -0.097 nan 8.210 nan 0.000 0.468 57 L N 1.048 122.273 121.223 0.003 0.000 2.408 57 L HA 0.023 4.362 4.340 -0.001 0.000 0.215 57 L C 2.832 179.635 176.870 -0.112 0.000 1.081 57 L CA 1.020 55.653 54.840 -0.345 0.000 0.840 57 L CB -0.833 40.844 42.059 -0.637 0.000 1.002 57 L HN 0.350 nan 8.230 nan 0.000 0.468 58 T N -2.513 112.215 114.554 0.289 0.000 2.699 58 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 58 T C 1.819 176.713 174.700 0.325 0.000 1.036 58 T CA 2.067 64.450 62.100 0.471 0.000 1.147 58 T CB -1.068 68.152 68.868 0.588 0.000 0.862 58 T HN 0.447 nan 8.240 nan 0.000 0.446 59 T N -0.796 113.880 114.554 0.204 0.000 3.163 59 T HA 0.173 4.522 4.350 -0.001 0.000 0.260 59 T C 1.748 176.500 174.700 0.086 0.000 1.156 59 T CA 0.416 62.561 62.100 0.075 0.000 1.072 59 T CB -0.474 68.374 68.868 -0.032 0.000 0.937 59 T HN 0.308 nan 8.240 nan 0.000 0.528 60 V N -0.161 119.815 119.914 0.102 0.000 2.725 60 V HA 0.263 4.383 4.120 -0.001 0.000 0.247 60 V C 1.038 177.265 176.094 0.222 0.000 1.058 60 V CA 0.295 62.720 62.300 0.209 0.000 1.080 60 V CB -0.579 31.314 31.823 0.117 0.000 0.713 60 V HN 0.354 nan 8.190 nan 0.000 0.465 66 R N 2.110 122.487 120.500 -0.203 0.000 2.339 66 R HA 0.093 4.433 4.340 -0.001 0.000 0.199 66 R C 1.528 177.533 176.300 -0.492 0.000 1.018 66 R CA 0.515 56.245 56.100 -0.617 0.000 1.036 66 R CB -0.359 28.895 30.300 -1.742 0.000 0.899 66 R HN 0.516 nan 8.270 nan 0.000 0.473 67 V N -0.193 119.545 119.914 -0.293 0.000 2.626 67 V HA -0.056 4.064 4.120 -0.001 0.000 0.252 67 V C 0.217 176.084 176.094 -0.378 0.000 1.067 67 V CA 1.171 63.287 62.300 -0.307 0.000 1.081 67 V CB -0.257 31.254 31.823 -0.521 0.000 0.686 67 V HN 0.200 nan 8.190 nan 0.000 0.468 68 F N 1.436 121.338 119.950 -0.081 0.000 2.640 68 F HA 0.617 5.144 4.527 -0.001 0.000 0.354 68 F C 0.340 176.156 175.800 0.027 0.000 1.213 68 F CA 0.390 58.383 58.000 -0.013 0.000 1.314 68 F CB -0.051 38.969 39.000 0.033 0.000 1.679 68 F HN 0.164 nan 8.300 nan 0.000 0.622 69 A N 1.824 124.739 122.820 0.159 0.000 2.488 69 A HA 0.409 4.728 4.320 -0.001 0.000 0.295 69 A C -0.823 176.882 177.584 0.202 0.000 1.045 69 A CA -1.010 51.116 52.037 0.148 0.000 0.703 69 A CB 1.095 20.162 19.000 0.112 0.000 1.271 69 A HN 0.326 nan 8.150 nan 0.000 0.400 70 K N 2.483 122.969 120.400 0.144 0.000 2.315 70 K HA 0.304 4.623 4.320 -0.001 0.000 0.291 70 K C -1.515 175.152 176.600 0.111 0.000 1.074 70 K CA 0.188 56.578 56.287 0.171 0.000 0.936 70 K CB -0.022 32.576 32.500 0.163 0.000 1.049 70 K HN 0.606 nan 8.250 nan 0.000 0.471 71 Y N 5.800 126.154 120.300 0.091 0.000 2.341 71 Y HA 0.230 4.779 4.550 -0.001 0.000 0.340 71 Y C -1.621 174.327 175.900 0.079 0.000 0.997 71 Y CA -2.077 56.062 58.100 0.066 0.000 1.149 71 Y CB 0.908 39.391 38.460 0.038 0.000 1.171 71 Y HN 0.609 nan 8.280 nan 0.000 0.494 72 P HA 0.029 nan 4.420 nan 0.000 0.272 72 P C 0.158 177.537 177.300 0.133 0.000 1.230 72 P CA -0.172 63.003 63.100 0.124 0.000 0.788 72 P CB 1.255 33.005 31.700 0.084 0.000 0.949 73 E N 1.246 121.507 120.200 0.101 0.000 2.209 73 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 73 E C 1.360 177.999 176.600 0.065 0.000 0.993 73 E CA 1.029 57.478 56.400 0.081 0.000 0.819 73 E CB -0.459 29.277 29.700 0.059 0.000 0.745 73 E HN 0.572 nan 8.360 nan 0.000 0.477 74 N N 0.617 119.355 118.700 0.063 0.000 2.461 74 N HA -0.054 4.685 4.740 -0.001 0.000 0.188 74 N C 0.345 175.881 175.510 0.043 0.000 1.134 74 N CA 0.178 53.258 53.050 0.050 0.000 0.878 74 N CB 0.234 38.751 38.487 0.051 0.000 0.972 74 N HN 0.123 nan 8.380 nan 0.000 0.456 75 I N 1.014 121.618 120.570 0.056 0.000 2.436 75 I HA 0.223 4.392 4.170 -0.001 0.000 0.289 75 I C -0.285 175.847 176.117 0.026 0.000 1.010 75 I CA -1.233 60.081 61.300 0.025 0.000 1.098 75 I CB 2.611 40.617 38.000 0.010 0.000 1.266 75 I HN -0.299 nan 8.210 nan 0.000 0.434 76 V N 4.701 124.582 119.914 -0.054 0.000 2.540 76 V HA -0.055 4.064 4.120 -0.001 0.000 0.297 76 V C 0.320 176.277 176.094 -0.228 0.000 1.024 76 V CA 0.383 62.625 62.300 -0.097 0.000 1.105 76 V CB 0.551 32.327 31.823 -0.078 0.000 0.938 76 V HN 0.652 nan 8.190 nan 0.000 0.482 77 D N 3.917 124.129 120.400 -0.314 0.000 2.441 77 D HA 0.079 4.719 4.640 -0.001 0.000 0.221 77 D C 0.539 176.556 176.300 -0.471 0.000 1.156 77 D CA -0.309 53.302 54.000 -0.648 0.000 0.896 77 D CB 0.574 41.064 40.800 -0.517 0.000 1.028 77 D HN 0.584 nan 8.370 nan 0.000 0.509 78 Y N 3.940 123.811 120.300 -0.716 0.000 2.224 78 Y HA -0.216 4.333 4.550 -0.001 0.000 0.289 78 Y C 1.149 176.527 175.900 -0.869 0.000 1.146 78 Y CA 1.679 59.308 58.100 -0.785 0.000 1.182 78 Y CB -0.070 37.779 38.460 -1.019 0.000 0.983 78 Y HN 0.329 nan 8.280 nan 0.000 0.524 79 F N 0.117 119.823 119.950 -0.406 0.000 2.098 79 F HA -0.068 4.458 4.527 -0.001 0.000 0.294 79 F C 2.260 177.939 175.800 -0.203 0.000 1.107 79 F CA 1.476 59.191 58.000 -0.475 0.000 1.234 79 F CB -0.742 37.982 39.000 -0.459 0.000 1.002 79 F HN -0.202 nan 8.300 nan 0.000 0.472 80 K N 0.102 120.487 120.400 -0.025 0.000 2.211 80 K HA -0.163 4.156 4.320 -0.001 0.000 0.203 80 K C 2.027 178.667 176.600 0.066 0.000 1.050 80 K CA 1.012 57.334 56.287 0.059 0.000 0.945 80 K CB -0.309 32.153 32.500 -0.063 0.000 0.732 80 K HN 0.394 nan 8.250 nan 0.000 0.451 81 Q N 0.394 120.128 119.800 -0.109 0.000 2.124 81 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 81 Q C 2.220 178.119 176.000 -0.169 0.000 0.977 81 Q CA 1.845 57.559 55.803 -0.147 0.000 0.850 81 Q CB -0.059 28.526 28.738 -0.255 0.000 0.901 81 Q HN 0.368 nan 8.270 nan 0.000 0.429 82 S N -0.358 115.164 115.700 -0.296 0.000 2.442 82 S HA -0.097 4.372 4.470 -0.001 0.000 0.236 82 S C 0.564 174.955 174.600 -0.348 0.000 1.007 82 S CA 0.323 58.281 58.200 -0.403 0.000 0.965 82 S CB -0.285 62.570 63.200 -0.576 0.000 0.773 82 S HN 0.104 nan 8.310 nan 0.000 0.504 83 F N 2.595 122.544 119.950 -0.001 0.000 2.370 83 F HA 0.400 4.927 4.527 -0.001 0.000 0.319 83 F C -0.862 174.950 175.800 0.020 0.000 1.129 83 F CA -2.223 55.811 58.000 0.056 0.000 1.109 83 F CB 0.358 39.431 39.000 0.120 0.000 1.262 83 F HN -0.111 nan 8.300 nan 0.000 0.534 84 P HA -0.113 nan 4.420 nan 0.000 0.226 84 P C 0.647 178.060 177.300 0.189 0.000 1.153 84 P CA 1.261 64.530 63.100 0.281 0.000 0.777 84 P CB 0.205 31.999 31.700 0.156 0.000 0.794 85 E N 0.275 120.492 120.200 0.029 0.000 2.118 85 E HA 0.074 4.424 4.350 -0.001 0.000 0.195 85 E C 1.412 177.937 176.600 -0.125 0.000 0.992 85 E CA 1.437 57.816 56.400 -0.035 0.000 0.804 85 E CB -0.770 28.890 29.700 -0.067 0.000 0.741 85 E HN 0.377 nan 8.360 nan 0.000 0.458 86 G N -0.874 107.666 108.800 -0.434 0.000 2.627 86 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.214 86 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.214 86 G C -0.917 173.802 174.900 -0.302 0.000 1.331 86 G CA -0.441 44.224 45.100 -0.725 0.000 0.891 86 G HN 0.363 nan 8.290 nan 0.000 0.539 87 Y N -2.076 118.033 120.300 -0.319 0.000 2.725 87 Y HA 0.864 5.414 4.550 -0.001 0.000 0.333 87 Y C -0.068 175.855 175.900 0.039 0.000 1.242 87 Y CA -0.502 57.541 58.100 -0.094 0.000 1.059 87 Y CB 0.871 39.321 38.460 -0.017 0.000 1.306 87 Y HN 1.946 nan 8.280 nan 0.000 0.454 88 S N 0.860 116.570 115.700 0.016 0.000 2.632 88 S HA 0.864 5.334 4.470 -0.001 0.000 0.289 88 S C -1.529 173.184 174.600 0.188 0.000 1.115 88 S CA -0.599 57.522 58.200 -0.131 0.000 0.889 88 S CB 2.267 65.405 63.200 -0.104 0.000 1.116 88 S HN 1.489 nan 8.310 nan 0.000 0.486 89 W N -0.102 121.184 121.300 -0.024 0.000 3.118 89 W HA 0.770 5.429 4.660 -0.001 0.000 0.328 89 W C -1.664 174.787 176.519 -0.115 0.000 1.239 89 W CA -0.782 56.552 57.345 -0.019 0.000 1.176 89 W CB 0.817 30.301 29.460 0.040 0.000 1.433 89 W HN 0.743 nan 8.180 nan 0.000 0.562 90 E N 1.767 122.152 120.200 0.309 0.000 2.288 90 E HA 0.659 5.009 4.350 -0.001 0.000 0.268 90 E C -1.156 175.551 176.600 0.178 0.000 0.885 90 E CA -1.104 55.393 56.400 0.162 0.000 0.767 90 E CB 3.488 33.195 29.700 0.011 0.000 1.220 90 E HN 0.395 nan 8.360 nan 0.000 0.427 91 R N 1.034 121.601 120.500 0.112 0.000 2.629 91 R HA 0.442 4.782 4.340 -0.001 0.000 0.266 91 R C -1.810 174.409 176.300 -0.136 0.000 1.051 91 R CA -0.445 55.618 56.100 -0.061 0.000 0.895 91 R CB 2.102 32.317 30.300 -0.142 0.000 1.246 91 R HN 0.504 nan 8.270 nan 0.000 0.459 92 S N 3.613 119.203 115.700 -0.184 0.000 2.502 92 S HA 0.610 5.080 4.470 -0.001 0.000 0.304 92 S C -0.917 173.542 174.600 -0.235 0.000 1.097 92 S CA -0.691 57.400 58.200 -0.182 0.000 1.045 92 S CB 1.010 64.136 63.200 -0.123 0.000 1.019 92 S HN 0.546 nan 8.310 nan 0.000 0.481 93 M N 4.570 124.024 119.600 -0.243 0.000 2.085 93 M HA 0.350 4.829 4.480 -0.001 0.000 0.309 93 M C -0.650 175.573 176.300 -0.128 0.000 0.947 93 M CA -0.589 54.555 55.300 -0.260 0.000 0.918 93 M CB 1.377 33.742 32.600 -0.392 0.000 1.504 93 M HN 0.580 nan 8.290 nan 0.000 0.420 94 N N 3.088 121.715 118.700 -0.121 0.000 2.527 94 N HA 0.261 5.001 4.740 -0.001 0.000 0.236 94 N C -1.773 173.673 175.510 -0.107 0.000 0.999 94 N CA -0.179 52.832 53.050 -0.066 0.000 0.935 94 N CB 0.471 38.932 38.487 -0.043 0.000 1.132 94 N HN 0.348 nan 8.380 nan 0.000 0.511 95 Y N 1.018 121.326 120.300 0.014 0.000 2.336 95 Y HA 0.083 4.632 4.550 -0.001 0.000 0.331 95 Y C 1.860 177.753 175.900 -0.011 0.000 1.211 95 Y CA -0.275 57.807 58.100 -0.030 0.000 1.346 95 Y CB 0.966 39.480 38.460 0.091 0.000 1.271 95 Y HN 0.598 nan 8.280 nan 0.000 0.538 96 E N 0.048 120.299 120.200 0.084 0.000 2.331 96 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 96 E C 0.302 177.018 176.600 0.193 0.000 1.008 96 E CA 1.532 58.004 56.400 0.121 0.000 0.843 96 E CB -0.169 29.596 29.700 0.107 0.000 0.761 96 E HN 0.769 nan 8.360 nan 0.000 0.507 97 D N -0.511 120.079 120.400 0.317 0.000 2.342 97 D HA 0.119 4.758 4.640 -0.001 0.000 0.221 97 D C 1.263 177.662 176.300 0.165 0.000 1.101 97 D CA 0.370 54.524 54.000 0.257 0.000 0.837 97 D CB 0.527 41.521 40.800 0.323 0.000 0.938 97 D HN 0.344 nan 8.370 nan 0.000 0.508 98 G N -0.573 108.303 108.800 0.127 0.000 2.213 98 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.236 98 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.236 98 G C 0.698 175.553 174.900 -0.075 0.000 0.991 98 G CA -0.128 44.990 45.100 0.031 0.000 0.629 98 G HN 0.763 nan 8.290 nan 0.000 0.517 99 G N 0.427 109.150 108.800 -0.129 0.000 2.398 99 G HA2 0.506 4.465 3.960 -0.001 0.000 0.246 99 G HA3 0.506 4.465 3.960 -0.001 0.000 0.246 99 G C -0.132 174.526 174.900 -0.402 0.000 1.289 99 G CA 0.141 44.789 45.100 -0.754 0.000 0.869 99 G HN 0.563 nan 8.290 nan 0.000 0.543 100 I N 1.117 121.407 120.570 -0.466 0.000 2.499 100 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 100 I C -0.540 175.467 176.117 -0.184 0.000 1.048 100 I CA -0.811 60.384 61.300 -0.176 0.000 1.062 100 I CB 1.325 39.237 38.000 -0.147 0.000 1.238 100 I HN 0.288 nan 8.210 nan 0.000 0.426 101 C N 5.063 124.316 119.300 -0.079 0.000 2.345 101 C HA 0.465 4.924 4.460 -0.001 0.000 0.323 101 C C 0.400 175.191 174.990 -0.331 0.000 1.276 101 C CA -0.753 58.116 59.018 -0.248 0.000 1.543 101 C CB 0.696 28.333 27.740 -0.172 0.000 2.211 101 C HN 0.726 nan 8.230 nan 0.000 0.493 102 N N 1.181 119.644 118.700 -0.395 0.000 2.399 102 N HA 0.737 5.476 4.740 -0.001 0.000 0.295 102 N C -0.691 174.607 175.510 -0.353 0.000 1.048 102 N CA -0.163 52.711 53.050 -0.293 0.000 0.886 102 N CB 1.586 39.949 38.487 -0.206 0.000 1.185 102 N HN 0.864 nan 8.380 nan 0.000 0.487 103 A N 0.987 123.687 122.820 -0.200 0.000 2.539 103 A HA 0.780 5.100 4.320 -0.001 0.000 0.296 103 A C -0.652 176.858 177.584 -0.123 0.000 1.073 103 A CA -0.644 51.318 52.037 -0.124 0.000 0.700 103 A CB 1.566 20.593 19.000 0.044 0.000 1.296 103 A HN 0.551 nan 8.150 nan 0.000 0.405 104 T N -0.755 113.600 114.554 -0.332 0.000 2.900 104 T HA 0.743 5.092 4.350 -0.001 0.000 0.303 104 T C -1.251 172.919 174.700 -0.883 0.000 1.142 104 T CA -0.792 60.967 62.100 -0.568 0.000 1.007 104 T CB 1.915 70.593 68.868 -0.317 0.000 1.156 104 T HN 0.783 nan 8.240 nan 0.000 0.490 105 N N 1.038 119.002 118.700 -1.227 0.000 2.478 105 N HA 0.276 5.015 4.740 -0.001 0.000 0.291 105 N C -2.214 172.860 175.510 -0.725 0.000 1.090 105 N CA -0.406 52.020 53.050 -1.040 0.000 0.911 105 N CB 2.346 39.928 38.487 -1.508 0.000 1.546 105 N HN 0.870 nan 8.380 nan 0.000 0.500 106 D N 4.488 124.656 120.400 -0.387 0.000 2.349 106 D HA 0.326 4.966 4.640 -0.001 0.000 0.232 106 D C -0.457 175.751 176.300 -0.153 0.000 1.071 106 D CA -0.252 53.597 54.000 -0.252 0.000 0.832 106 D CB 0.872 41.587 40.800 -0.142 0.000 1.086 106 D HN 0.520 nan 8.370 nan 0.000 0.504 107 I N 3.545 123.998 120.570 -0.195 0.000 2.339 107 I HA 0.193 4.362 4.170 -0.001 0.000 0.290 107 I C 0.831 177.059 176.117 0.184 0.000 0.994 107 I CA -0.416 60.907 61.300 0.038 0.000 1.191 107 I CB 1.757 39.710 38.000 -0.078 0.000 1.343 107 I HN 0.309 nan 8.210 nan 0.000 0.458 108 T N 3.653 118.394 114.554 0.311 0.000 2.883 108 T HA 0.765 5.114 4.350 -0.001 0.000 0.284 108 T C -0.832 174.133 174.700 0.441 0.000 1.041 108 T CA -0.885 61.401 62.100 0.311 0.000 1.007 108 T CB 2.232 71.201 68.868 0.168 0.000 1.220 108 T HN 0.306 nan 8.240 nan 0.000 0.552 109 L N 1.172 122.601 121.223 0.343 0.000 2.409 109 L HA 0.687 5.027 4.340 -0.001 0.000 0.272 109 L C -1.806 175.117 176.870 0.089 0.000 0.980 109 L CA -0.347 54.621 54.840 0.212 0.000 0.826 109 L CB 1.914 44.126 42.059 0.255 0.000 1.268 109 L HN 0.840 nan 8.230 nan 0.000 0.407 110 D N 4.131 124.542 120.400 0.017 0.000 2.454 110 D HA 0.604 5.243 4.640 -0.001 0.000 0.247 110 D C 0.733 177.009 176.300 -0.040 0.000 1.129 110 D CA 0.939 54.941 54.000 0.003 0.000 0.877 110 D CB 1.204 42.011 40.800 0.011 0.000 1.082 110 D HN 0.918 nan 8.370 nan 0.000 0.537 111 G N 4.761 113.538 108.800 -0.037 0.000 2.601 111 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.306 111 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.306 111 G C 0.520 175.353 174.900 -0.111 0.000 1.172 111 G CA 0.629 45.697 45.100 -0.054 0.000 0.966 111 G HN 0.637 nan 8.290 nan 0.000 0.542 112 D N 0.118 120.442 120.400 -0.127 0.000 2.462 112 D HA 0.330 4.970 4.640 -0.001 0.000 0.221 112 D C 0.262 176.410 176.300 -0.253 0.000 1.173 112 D CA 0.503 54.389 54.000 -0.190 0.000 0.831 112 D CB -0.244 40.493 40.800 -0.106 0.000 1.001 112 D HN 0.658 nan 8.370 nan 0.000 0.499 113 C N 1.434 120.597 119.300 -0.229 0.000 2.340 113 C HA 0.507 4.966 4.460 -0.001 0.000 0.323 113 C C -0.642 174.248 174.990 -0.167 0.000 1.260 113 C CA -0.705 58.207 59.018 -0.177 0.000 1.464 113 C CB -0.818 26.878 27.740 -0.073 0.000 2.156 113 C HN 0.229 nan 8.230 nan 0.000 0.476 114 Y N 5.968 126.277 120.300 0.015 0.000 2.359 114 Y HA 0.491 5.041 4.550 -0.001 0.000 0.330 114 Y C 0.864 176.765 175.900 0.000 0.000 1.143 114 Y CA -0.307 57.843 58.100 0.083 0.000 1.318 114 Y CB 0.488 39.079 38.460 0.217 0.000 1.234 114 Y HN 0.401 nan 8.280 nan 0.000 0.522 115 I N 4.479 125.211 120.570 0.270 0.000 2.406 115 I HA 0.204 4.373 4.170 -0.001 0.000 0.290 115 I C -1.003 175.320 176.117 0.343 0.000 0.999 115 I CA -1.331 60.058 61.300 0.149 0.000 1.124 115 I CB 0.951 39.023 38.000 0.119 0.000 1.289 115 I HN 0.446 nan 8.210 nan 0.000 0.441 116 Y N 3.294 123.668 120.300 0.124 0.000 2.352 116 Y HA 0.434 4.984 4.550 -0.001 0.000 0.339 116 Y C 0.502 176.422 175.900 0.033 0.000 0.992 116 Y CA -1.664 56.480 58.100 0.073 0.000 1.100 116 Y CB 1.189 39.717 38.460 0.114 0.000 1.192 116 Y HN 0.511 nan 8.280 nan 0.000 0.458 117 E N 4.260 124.536 120.200 0.127 0.000 2.102 117 E HA 0.508 4.858 4.350 -0.001 0.000 0.263 117 E C -1.356 175.222 176.600 -0.037 0.000 0.894 117 E CA -0.235 56.189 56.400 0.041 0.000 0.746 117 E CB 0.619 30.318 29.700 -0.002 0.000 1.129 117 E HN 0.665 nan 8.360 nan 0.000 0.416 118 I N 3.386 123.955 120.570 -0.001 0.000 2.493 118 I HA 0.450 4.619 4.170 -0.001 0.000 0.298 118 I C -0.197 175.885 176.117 -0.058 0.000 0.998 118 I CA -0.959 60.301 61.300 -0.066 0.000 1.137 118 I CB 1.788 39.804 38.000 0.027 0.000 1.310 118 I HN 0.323 nan 8.210 nan 0.000 0.445 119 R N 5.309 125.750 120.500 -0.097 0.000 2.561 119 R HA 0.567 4.907 4.340 -0.001 0.000 0.297 119 R C -2.060 174.239 176.300 -0.001 0.000 0.969 119 R CA -0.519 55.542 56.100 -0.065 0.000 0.879 119 R CB 1.244 31.485 30.300 -0.098 0.000 1.178 119 R HN 0.488 nan 8.270 nan 0.000 0.445 120 F N 3.455 123.327 119.950 -0.130 0.000 2.539 120 F HA 0.516 5.043 4.527 -0.001 0.000 0.318 120 F C -1.368 174.410 175.800 -0.036 0.000 1.135 120 F CA -0.481 57.480 58.000 -0.066 0.000 0.915 120 F CB 1.959 40.956 39.000 -0.004 0.000 1.176 120 F HN 0.513 nan 8.300 nan 0.000 0.440 121 D N 4.684 124.849 120.400 -0.390 0.000 2.602 121 D HA 0.338 4.978 4.640 -0.001 0.000 0.245 121 D C -0.675 175.446 176.300 -0.298 0.000 1.325 121 D CA -0.381 53.506 54.000 -0.189 0.000 0.952 121 D CB 2.079 42.802 40.800 -0.127 0.000 1.317 121 D HN 0.766 nan 8.370 nan 0.000 0.577 122 G N 0.530 109.273 108.800 -0.094 0.000 2.416 122 G HA2 0.653 4.612 3.960 -0.001 0.000 0.329 122 G HA3 0.653 4.612 3.960 -0.001 0.000 0.329 122 G C -0.158 174.731 174.900 -0.018 0.000 1.173 122 G CA -0.588 44.490 45.100 -0.037 0.000 0.929 122 G HN 0.327 nan 8.290 nan 0.000 0.475 123 V N -0.574 119.240 119.914 -0.167 0.000 3.159 123 V HA 0.689 4.809 4.120 -0.001 0.000 0.308 123 V C 0.204 176.135 176.094 -0.271 0.000 1.190 123 V CA -1.195 61.022 62.300 -0.139 0.000 1.037 123 V CB 1.848 33.608 31.823 -0.105 0.000 1.060 123 V HN 0.749 nan 8.190 nan 0.000 0.437 124 N N -0.567 118.051 118.700 -0.137 0.000 2.741 124 N HA -0.182 4.557 4.740 -0.001 0.000 0.250 124 N C -0.770 174.663 175.510 -0.129 0.000 1.115 124 N CA 1.071 54.049 53.050 -0.121 0.000 0.724 124 N CB -1.422 36.987 38.487 -0.130 0.000 1.090 124 N HN 0.732 nan 8.380 nan 0.000 0.558 125 F N 1.323 121.277 119.950 0.007 0.000 2.445 125 F HA 0.290 4.817 4.527 -0.001 0.000 0.359 125 F C -1.398 174.405 175.800 0.005 0.000 1.101 125 F CA -1.972 56.027 58.000 -0.002 0.000 1.177 125 F CB 0.404 39.383 39.000 -0.036 0.000 1.110 125 F HN -0.143 nan 8.300 nan 0.000 0.522 126 P HA 0.037 nan 4.420 nan 0.000 0.265 126 P C 0.139 177.490 177.300 0.085 0.000 1.193 126 P CA 0.165 63.331 63.100 0.108 0.000 0.765 126 P CB 0.874 32.624 31.700 0.083 0.000 0.823 127 A N 3.825 126.682 122.820 0.062 0.000 2.024 127 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 127 A C 1.484 179.074 177.584 0.009 0.000 1.164 127 A CA 1.762 53.823 52.037 0.041 0.000 0.643 127 A CB -0.936 18.087 19.000 0.038 0.000 0.806 127 A HN 0.704 nan 8.150 nan 0.000 0.451 128 N N -0.078 118.625 118.700 0.004 0.000 2.235 128 N HA 0.173 4.913 4.740 -0.001 0.000 0.209 128 N C 0.590 176.074 175.510 -0.043 0.000 1.122 128 N CA 0.566 53.605 53.050 -0.018 0.000 0.845 128 N CB -0.464 38.017 38.487 -0.010 0.000 1.004 128 N HN 0.224 nan 8.380 nan 0.000 0.499 129 G N 1.349 110.121 108.800 -0.046 0.000 2.537 129 G HA2 0.292 4.251 3.960 -0.001 0.000 0.273 129 G HA3 0.292 4.251 3.960 -0.001 0.000 0.273 129 G C -1.311 173.465 174.900 -0.205 0.000 1.189 129 G CA -1.188 43.848 45.100 -0.108 0.000 0.881 129 G HN -0.023 nan 8.290 nan 0.000 0.535 130 P HA -0.113 nan 4.420 nan 0.000 0.219 130 P C 1.798 178.885 177.300 -0.356 0.000 1.146 130 P CA 0.692 63.561 63.100 -0.385 0.000 0.808 130 P CB 0.218 31.570 31.700 -0.580 0.000 0.779 131 V N -0.104 119.566 119.914 -0.407 0.000 2.302 131 V HA -0.157 3.962 4.120 -0.001 0.000 0.243 131 V C 2.623 178.543 176.094 -0.291 0.000 1.036 131 V CA 1.645 63.691 62.300 -0.424 0.000 1.020 131 V CB -0.991 30.337 31.823 -0.825 0.000 0.657 131 V HN 0.017 nan 8.190 nan 0.000 0.453 132 M N -0.681 118.791 119.600 -0.212 0.000 2.492 132 M HA 0.005 4.484 4.480 -0.001 0.000 0.262 132 M C 1.829 178.069 176.300 -0.100 0.000 1.090 132 M CA 1.123 56.360 55.300 -0.105 0.000 1.110 132 M CB -0.873 31.709 32.600 -0.030 0.000 1.407 132 M HN 0.313 nan 8.290 nan 0.000 0.470 133 Q N 0.693 120.419 119.800 -0.124 0.000 2.360 133 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 133 Q C -0.115 175.812 176.000 -0.122 0.000 0.915 133 Q CA 0.074 55.813 55.803 -0.107 0.000 0.943 133 Q CB 0.219 28.896 28.738 -0.101 0.000 1.064 133 Q HN 0.458 nan 8.270 nan 0.000 0.511 134 K N 1.069 121.375 120.400 -0.157 0.000 3.419 134 K HA -0.174 4.145 4.320 -0.001 0.000 0.272 134 K C 0.163 176.677 176.600 -0.144 0.000 0.973 134 K CA 0.179 56.365 56.287 -0.170 0.000 0.749 134 K CB -0.515 31.890 32.500 -0.158 0.000 1.403 134 K HN 0.044 nan 8.250 nan 0.000 0.456 135 R N -0.457 119.947 120.500 -0.160 0.000 2.432 135 R HA 0.027 4.366 4.340 -0.001 0.000 0.260 135 R C 0.729 176.946 176.300 -0.138 0.000 0.935 135 R CA 0.503 56.523 56.100 -0.135 0.000 1.080 135 R CB 0.237 30.454 30.300 -0.139 0.000 1.155 135 R HN 0.541 nan 8.270 nan 0.000 0.531 136 T N -2.670 111.789 114.554 -0.159 0.000 2.904 136 T HA 0.334 4.684 4.350 -0.001 0.000 0.290 136 T C 1.324 175.956 174.700 -0.114 0.000 1.018 136 T CA -0.553 61.454 62.100 -0.154 0.000 1.075 136 T CB 1.870 70.618 68.868 -0.201 0.000 0.986 136 T HN -0.189 nan 8.240 nan 0.000 0.523 137 V N 1.777 121.632 119.914 -0.098 0.000 2.743 137 V HA 0.350 4.470 4.120 -0.001 0.000 0.237 137 V C 0.610 176.696 176.094 -0.014 0.000 1.113 137 V CA 1.066 63.342 62.300 -0.041 0.000 1.141 137 V CB -0.508 31.296 31.823 -0.032 0.000 0.873 137 V HN 1.182 nan 8.190 nan 0.000 0.486 138 K N -1.816 118.562 120.400 -0.037 0.000 2.711 138 K HA 0.222 4.542 4.320 -0.001 0.000 0.294 138 K C -2.179 174.432 176.600 0.019 0.000 1.037 138 K CA -0.863 55.441 56.287 0.028 0.000 0.858 138 K CB 0.597 33.182 32.500 0.142 0.000 1.521 138 K HN 0.013 nan 8.250 nan 0.000 0.386 139 W N 1.682 123.094 121.300 0.186 0.000 2.316 139 W HA 0.289 4.948 4.660 -0.001 0.000 0.321 139 W C 0.377 176.999 176.519 0.170 0.000 1.203 139 W CA -0.274 57.173 57.345 0.171 0.000 1.214 139 W CB 1.025 30.579 29.460 0.157 0.000 1.169 139 W HN 0.322 nan 8.180 nan 0.000 0.561 140 E N 2.665 123.103 120.200 0.397 0.000 2.371 140 E HA 0.219 4.569 4.350 -0.001 0.000 0.257 140 E C -1.997 174.683 176.600 0.134 0.000 1.134 140 E CA -1.650 54.882 56.400 0.220 0.000 0.919 140 E CB -0.138 29.653 29.700 0.152 0.000 1.025 140 E HN 0.009 nan 8.360 nan 0.000 0.438 141 P HA 0.005 nan 4.420 nan 0.000 0.271 141 P C -0.555 176.721 177.300 -0.039 0.000 1.233 141 P CA 0.207 63.224 63.100 -0.137 0.000 0.789 141 P CB 0.629 32.113 31.700 -0.361 0.000 0.951 142 S N -0.866 114.832 115.700 -0.003 0.000 2.671 142 S HA 0.710 5.179 4.470 -0.001 0.000 0.277 142 S C -1.184 173.442 174.600 0.044 0.000 1.165 142 S CA -0.615 57.576 58.200 -0.015 0.000 0.822 142 S CB 1.289 64.434 63.200 -0.093 0.000 1.150 142 S HN 0.225 nan 8.310 nan 0.000 0.479 143 T N 1.367 115.943 114.554 0.037 0.000 2.906 143 T HA 0.436 4.786 4.350 -0.001 0.000 0.302 143 T C -0.937 173.825 174.700 0.103 0.000 1.002 143 T CA -0.421 61.733 62.100 0.090 0.000 0.988 143 T CB 1.123 70.031 68.868 0.066 0.000 0.972 143 T HN 0.711 nan 8.240 nan 0.000 0.447 144 E N 2.645 122.931 120.200 0.144 0.000 2.313 144 E HA 0.331 4.680 4.350 -0.001 0.000 0.276 144 E C -0.739 175.883 176.600 0.037 0.000 1.031 144 E CA -0.730 55.725 56.400 0.092 0.000 0.857 144 E CB 0.553 30.351 29.700 0.164 0.000 1.040 144 E HN 0.142 nan 8.360 nan 0.000 0.408 145 K N 3.653 124.053 120.400 0.001 0.000 2.240 145 K HA 0.354 4.673 4.320 -0.001 0.000 0.271 145 K C -1.181 175.248 176.600 -0.284 0.000 1.018 145 K CA -0.381 55.805 56.287 -0.168 0.000 0.874 145 K CB 1.018 33.533 32.500 0.025 0.000 1.098 145 K HN 0.345 nan 8.250 nan 0.000 0.458 146 L N 4.862 125.683 121.223 -0.671 0.000 2.322 146 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 146 L C -0.894 175.639 176.870 -0.562 0.000 1.014 146 L CA -0.803 53.698 54.840 -0.565 0.000 0.815 146 L CB 0.712 42.350 42.059 -0.703 0.000 1.247 146 L HN 0.562 nan 8.230 nan 0.000 0.421 147 Y N 0.562 120.631 120.300 -0.385 0.000 2.597 147 Y HA 0.800 5.350 4.550 -0.001 0.000 0.340 147 Y C -0.975 174.862 175.900 -0.105 0.000 1.097 147 Y CA -1.656 56.328 58.100 -0.193 0.000 1.037 147 Y CB 0.748 39.212 38.460 0.006 0.000 1.305 147 Y HN 0.167 nan 8.280 nan 0.000 0.463 148 V N 2.958 122.875 119.914 0.005 0.000 2.686 148 V HA 0.623 4.742 4.120 -0.001 0.000 0.295 148 V C -0.293 175.810 176.094 0.015 0.000 1.057 148 V CA -0.567 61.686 62.300 -0.078 0.000 1.012 148 V CB 1.407 33.206 31.823 -0.039 0.000 1.006 148 V HN 0.824 nan 8.190 nan 0.000 0.477 149 R N 2.732 123.202 120.500 -0.049 0.000 2.508 149 R HA 0.310 4.650 4.340 -0.001 0.000 0.283 149 R C -1.125 175.167 176.300 -0.014 0.000 1.120 149 R CA -0.434 55.672 56.100 0.011 0.000 0.958 149 R CB 0.955 31.277 30.300 0.036 0.000 1.215 149 R HN 0.791 nan 8.270 nan 0.000 0.427 150 D N 3.679 124.083 120.400 0.005 0.000 2.708 150 D HA -0.185 4.455 4.640 -0.001 0.000 0.236 150 D C 0.749 177.046 176.300 -0.005 0.000 1.146 150 D CA 2.024 56.025 54.000 0.001 0.000 0.662 150 D CB -1.083 39.717 40.800 0.001 0.000 1.059 150 D HN 1.108 nan 8.370 nan 0.000 0.428 151 G N -2.220 106.575 108.800 -0.008 0.000 2.184 151 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 151 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 151 G C 0.490 175.385 174.900 -0.008 0.000 0.975 151 G CA 1.246 46.344 45.100 -0.002 0.000 0.642 151 G HN 1.306 nan 8.290 nan 0.000 0.536 152 V N -2.716 117.168 119.914 -0.050 0.000 3.158 152 V HA 0.928 5.048 4.120 -0.001 0.000 0.315 152 V C 0.104 176.054 176.094 -0.241 0.000 1.148 152 V CA -1.509 60.737 62.300 -0.090 0.000 1.042 152 V CB 2.041 33.845 31.823 -0.031 0.000 1.101 152 V HN 0.689 nan 8.190 nan 0.000 0.448 153 L N 2.150 123.145 121.223 -0.380 0.000 2.295 153 L HA 0.677 5.016 4.340 -0.001 0.000 0.285 153 L C -0.146 176.592 176.870 -0.219 0.000 1.035 153 L CA -0.071 54.509 54.840 -0.433 0.000 0.806 153 L CB 1.084 42.648 42.059 -0.823 0.000 1.214 153 L HN 0.748 nan 8.230 nan 0.000 0.426 154 K N 3.263 123.414 120.400 -0.415 0.000 2.208 154 K HA 0.827 5.146 4.320 -0.001 0.000 0.247 154 K C -0.509 175.859 176.600 -0.387 0.000 0.953 154 K CA -0.687 55.293 56.287 -0.512 0.000 0.837 154 K CB 2.008 33.902 32.500 -1.010 0.000 1.131 154 K HN 0.770 nan 8.250 nan 0.000 0.431 155 G N 1.897 110.587 108.800 -0.184 0.000 2.744 155 G HA2 0.413 4.373 3.960 -0.001 0.000 0.286 155 G HA3 0.413 4.373 3.960 -0.001 0.000 0.286 155 G C -1.363 173.537 174.900 -0.000 0.000 1.497 155 G CA -0.461 44.639 45.100 -0.000 0.000 1.070 155 G HN 0.329 nan 8.290 nan 0.000 0.539 156 D N 0.445 120.890 120.400 0.076 0.000 2.350 156 D HA 0.643 5.282 4.640 -0.001 0.000 0.245 156 D C -0.723 175.600 176.300 0.038 0.000 1.036 156 D CA -0.397 53.652 54.000 0.082 0.000 0.848 156 D CB 2.839 43.727 40.800 0.147 0.000 1.307 156 D HN 0.401 nan 8.370 nan 0.000 0.469 157 V N 1.719 121.626 119.914 -0.011 0.000 2.932 157 V HA 0.368 4.488 4.120 -0.001 0.000 0.307 157 V C -1.631 174.342 176.094 -0.203 0.000 1.147 157 V CA -0.760 61.472 62.300 -0.113 0.000 0.951 157 V CB 2.285 33.982 31.823 -0.209 0.000 1.031 157 V HN 0.392 nan 8.190 nan 0.000 0.426 158 N N 6.768 125.369 118.700 -0.165 0.000 2.420 158 N HA 0.480 5.219 4.740 -0.001 0.000 0.249 158 N C -0.592 174.778 175.510 -0.234 0.000 1.033 158 N CA -0.223 52.730 53.050 -0.162 0.000 0.944 158 N CB 1.174 39.610 38.487 -0.084 0.000 1.113 158 N HN 0.603 nan 8.380 nan 0.000 0.502 159 M N 1.154 120.563 119.600 -0.318 0.000 2.598 159 M HA 0.652 5.131 4.480 -0.001 0.000 0.317 159 M C -0.192 176.146 176.300 0.064 0.000 1.201 159 M CA -0.977 54.163 55.300 -0.267 0.000 0.971 159 M CB 1.675 33.803 32.600 -0.787 0.000 1.657 159 M HN 0.408 nan 8.290 nan 0.000 0.470 160 A N 2.712 125.698 122.820 0.277 0.000 2.459 160 A HA 0.777 5.096 4.320 -0.001 0.000 0.296 160 A C -1.492 176.316 177.584 0.373 0.000 1.039 160 A CA -0.643 51.569 52.037 0.290 0.000 0.698 160 A CB 1.325 20.415 19.000 0.149 0.000 1.261 160 A HN 0.804 nan 8.150 nan 0.000 0.405 161 L N 2.570 123.909 121.223 0.194 0.000 2.282 161 L HA 0.456 4.796 4.340 -0.001 0.000 0.288 161 L C 0.839 177.744 176.870 0.057 0.000 1.033 161 L CA -0.493 54.326 54.840 -0.036 0.000 0.807 161 L CB 1.940 43.852 42.059 -0.245 0.000 1.209 161 L HN 0.857 nan 8.230 nan 0.000 0.423 162 S N 4.085 119.763 115.700 -0.037 0.000 2.580 162 S HA 0.589 5.058 4.470 -0.001 0.000 0.274 162 S C -0.364 174.119 174.600 -0.196 0.000 1.329 162 S CA -0.769 57.242 58.200 -0.315 0.000 1.036 162 S CB 0.852 63.914 63.200 -0.231 0.000 0.919 162 S HN 0.429 nan 8.310 nan 0.000 0.515 163 L N 1.987 123.080 121.223 -0.216 0.000 2.334 163 L HA 0.416 4.756 4.340 -0.001 0.000 0.273 163 L C 1.453 178.256 176.870 -0.110 0.000 1.013 163 L CA -0.793 53.967 54.840 -0.134 0.000 0.816 163 L CB 1.260 43.256 42.059 -0.106 0.000 1.278 163 L HN 0.792 nan 8.230 nan 0.000 0.431 164 E N 2.154 122.302 120.200 -0.086 0.000 2.118 164 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 164 E C 1.637 178.205 176.600 -0.054 0.000 0.992 164 E CA 1.332 57.696 56.400 -0.061 0.000 0.804 164 E CB 0.014 29.683 29.700 -0.052 0.000 0.741 164 E HN 0.948 nan 8.360 nan 0.000 0.458 165 G N 0.674 109.439 108.800 -0.058 0.000 2.956 165 G HA2 0.283 4.242 3.960 -0.001 0.000 0.207 165 G HA3 0.283 4.242 3.960 -0.001 0.000 0.207 165 G C 0.530 175.407 174.900 -0.039 0.000 1.162 165 G CA 0.251 45.325 45.100 -0.043 0.000 0.796 165 G HN 0.440 nan 8.290 nan 0.000 0.527 166 G N -1.834 106.932 108.800 -0.055 0.000 2.690 166 G HA2 0.483 4.443 3.960 -0.001 0.000 0.686 166 G HA3 0.483 4.443 3.960 -0.001 0.000 0.686 166 G C 0.492 175.356 174.900 -0.060 0.000 1.277 166 G CA -0.027 45.041 45.100 -0.053 0.000 0.799 166 G HN 2.167 nan 8.290 nan 0.000 0.613 167 G N 0.135 108.898 108.800 -0.060 0.000 2.725 167 G HA2 0.355 4.315 3.960 -0.001 0.000 0.220 167 G HA3 0.355 4.315 3.960 -0.001 0.000 0.220 167 G C -0.425 174.380 174.900 -0.158 0.000 1.357 167 G CA 0.803 45.906 45.100 0.006 0.000 0.866 167 G HN 2.150 nan 8.290 nan 0.000 0.548 168 H N -1.859 117.257 119.070 0.076 0.000 2.894 168 H HA 0.670 5.226 4.556 -0.001 0.000 0.368 168 H C -1.072 174.370 175.328 0.190 0.000 1.181 168 H CA -0.394 55.720 56.048 0.110 0.000 1.146 168 H CB 1.850 31.666 29.762 0.090 0.000 1.839 168 H HN 0.752 nan 8.280 nan 0.000 0.557 169 Y N 1.750 122.151 120.300 0.168 0.000 2.338 169 Y HA 0.412 4.961 4.550 -0.001 0.000 0.328 169 Y C -0.867 175.160 175.900 0.211 0.000 0.965 169 Y CA -1.000 57.194 58.100 0.156 0.000 1.208 169 Y CB 0.569 39.091 38.460 0.104 0.000 1.132 169 Y HN 0.474 nan 8.280 nan 0.000 0.469 170 R N 3.991 124.499 120.500 0.014 0.000 2.500 170 R HA 0.596 4.936 4.340 -0.001 0.000 0.275 170 R C -1.063 175.114 176.300 -0.205 0.000 1.051 170 R CA -0.360 55.708 56.100 -0.052 0.000 1.088 170 R CB 1.384 31.686 30.300 0.002 0.000 1.063 170 R HN 0.798 nan 8.270 nan 0.000 0.511 171 C N 1.639 120.845 119.300 -0.156 0.000 2.985 171 C HA 0.371 4.831 4.460 -0.001 0.000 0.332 171 C C -1.690 173.213 174.990 -0.144 0.000 1.164 171 C CA -0.696 58.157 59.018 -0.273 0.000 1.347 171 C CB 1.693 29.082 27.740 -0.584 0.000 1.764 171 C HN 0.725 nan 8.230 nan 0.000 0.489 172 D N 3.973 124.326 120.400 -0.078 0.000 2.303 172 D HA 0.505 5.145 4.640 -0.001 0.000 0.236 172 D C -0.693 175.704 176.300 0.162 0.000 1.068 172 D CA 0.039 54.036 54.000 -0.004 0.000 0.830 172 D CB 0.978 41.768 40.800 -0.017 0.000 1.109 172 D HN 0.339 nan 8.370 nan 0.000 0.496 173 F N 1.466 121.307 119.950 -0.182 0.000 2.404 173 F HA 0.398 4.924 4.527 -0.001 0.000 0.339 173 F C 0.839 176.550 175.800 -0.149 0.000 1.105 173 F CA -0.732 57.151 58.000 -0.195 0.000 1.087 173 F CB 1.155 40.005 39.000 -0.249 0.000 1.143 173 F HN -0.083 nan 8.300 nan 0.000 0.491 174 K N 2.251 122.646 120.400 -0.009 0.000 2.640 174 K HA 0.441 4.760 4.320 -0.001 0.000 0.245 174 K C -1.031 175.478 176.600 -0.150 0.000 0.962 174 K CA -0.478 55.779 56.287 -0.050 0.000 0.896 174 K CB 1.999 34.479 32.500 -0.035 0.000 1.147 174 K HN 0.548 nan 8.250 nan 0.000 0.445 175 T N 1.115 115.535 114.554 -0.223 0.000 2.888 175 T HA 0.421 4.770 4.350 -0.001 0.000 0.284 175 T C -0.341 174.083 174.700 -0.460 0.000 1.017 175 T CA -0.523 61.330 62.100 -0.411 0.000 1.022 175 T CB 1.725 70.176 68.868 -0.695 0.000 1.013 175 T HN 0.283 nan 8.240 nan 0.000 0.465 176 T N 2.704 117.010 114.554 -0.414 0.000 2.841 176 T HA 0.514 4.864 4.350 -0.001 0.000 0.285 176 T C -1.313 173.253 174.700 -0.223 0.000 0.991 176 T CA -0.506 61.427 62.100 -0.279 0.000 0.966 176 T CB 0.385 69.183 68.868 -0.117 0.000 0.962 176 T HN 0.409 nan 8.240 nan 0.000 0.438 177 Y N 1.984 122.351 120.300 0.111 0.000 2.352 177 Y HA 0.552 5.101 4.550 -0.001 0.000 0.339 177 Y C 0.581 176.634 175.900 0.255 0.000 0.992 177 Y CA -1.031 57.257 58.100 0.313 0.000 1.100 177 Y CB 1.404 40.069 38.460 0.342 0.000 1.192 177 Y HN 0.338 nan 8.280 nan 0.000 0.458 178 K N 2.484 123.193 120.400 0.515 0.000 2.579 178 K HA 0.710 5.029 4.320 -0.001 0.000 0.250 178 K C -0.747 176.051 176.600 0.330 0.000 0.952 178 K CA -0.755 55.746 56.287 0.357 0.000 0.857 178 K CB 1.944 34.558 32.500 0.189 0.000 1.123 178 K HN 0.747 nan 8.250 nan 0.000 0.433 179 A N 2.402 125.354 122.820 0.221 0.000 2.386 179 A HA 0.118 4.438 4.320 -0.001 0.000 0.248 179 A C 0.389 177.956 177.584 -0.028 0.000 1.082 179 A CA -0.107 51.890 52.037 -0.066 0.000 0.789 179 A CB 0.260 18.969 19.000 -0.485 0.000 1.025 179 A HN 0.792 nan 8.150 nan 0.000 0.490 180 K N 0.237 120.597 120.400 -0.068 0.000 2.476 180 K HA 0.067 4.386 4.320 -0.001 0.000 0.196 180 K C 0.005 176.565 176.600 -0.066 0.000 1.025 180 K CA 0.602 56.858 56.287 -0.052 0.000 1.138 180 K CB -0.189 32.277 32.500 -0.056 0.000 0.860 180 K HN 0.736 nan 8.250 nan 0.000 0.515 181 K N -2.010 118.332 120.400 -0.096 0.000 2.579 181 K HA 0.255 4.574 4.320 -0.001 0.000 0.284 181 K C -0.859 175.679 176.600 -0.104 0.000 0.990 181 K CA -0.970 55.266 56.287 -0.086 0.000 0.880 181 K CB 1.284 33.731 32.500 -0.088 0.000 1.488 181 K HN -0.288 nan 8.250 nan 0.000 0.425 182 V N 1.934 121.803 119.914 -0.074 0.000 2.529 182 V HA 0.224 4.344 4.120 -0.001 0.000 0.292 182 V C 0.278 176.310 176.094 -0.103 0.000 1.028 182 V CA -0.112 62.147 62.300 -0.067 0.000 1.074 182 V CB 0.299 32.098 31.823 -0.039 0.000 0.958 182 V HN 0.584 nan 8.190 nan 0.000 0.481 183 V N 2.877 122.715 119.914 -0.126 0.000 3.130 183 V HA 0.618 4.737 4.120 -0.001 0.000 0.310 183 V C -0.529 175.517 176.094 -0.080 0.000 1.158 183 V CA -1.144 61.057 62.300 -0.164 0.000 1.029 183 V CB 2.237 33.841 31.823 -0.365 0.000 1.057 183 V HN 0.644 nan 8.190 nan 0.000 0.436 184 Q N 2.073 121.830 119.800 -0.072 0.000 2.337 184 Q HA 0.439 4.778 4.340 -0.001 0.000 0.270 184 Q C -0.594 175.418 176.000 0.020 0.000 1.002 184 Q CA 0.166 55.953 55.803 -0.026 0.000 0.888 184 Q CB 1.219 29.935 28.738 -0.036 0.000 1.222 184 Q HN 0.714 nan 8.270 nan 0.000 0.400 185 L N 5.297 126.542 121.223 0.037 0.000 2.326 185 L HA 0.391 4.731 4.340 -0.001 0.000 0.278 185 L C -1.723 175.148 176.870 0.002 0.000 1.092 185 L CA -1.777 53.088 54.840 0.042 0.000 0.810 185 L CB 0.730 42.796 42.059 0.012 0.000 1.153 185 L HN 0.387 nan 8.230 nan 0.000 0.439 186 P HA 0.238 nan 4.420 nan 0.000 0.278 186 P C -1.206 176.118 177.300 0.040 0.000 1.258 186 P CA -0.615 62.477 63.100 -0.014 0.000 0.811 186 P CB 1.281 32.952 31.700 -0.048 0.000 1.063 187 D N -0.589 119.849 120.400 0.064 0.000 2.423 187 D HA 0.113 4.752 4.640 -0.001 0.000 0.255 187 D C -0.134 176.280 176.300 0.189 0.000 1.174 187 D CA -0.104 53.962 54.000 0.110 0.000 1.008 187 D CB 0.153 41.008 40.800 0.092 0.000 1.101 187 D HN 0.336 nan 8.370 nan 0.000 0.516 188 Y N 1.863 122.184 120.300 0.035 0.000 2.805 188 Y HA -0.039 4.511 4.550 -0.000 0.000 0.331 188 Y C 0.742 176.561 175.900 -0.136 0.000 1.241 188 Y CA 0.971 59.034 58.100 -0.061 0.000 1.546 188 Y CB -0.057 38.339 38.460 -0.107 0.000 1.248 188 Y HN 0.337 nan 8.280 nan 0.000 0.559 189 H N 3.468 122.105 119.070 -0.722 0.000 2.905 189 H HA 0.471 5.026 4.556 -0.001 0.000 0.280 189 H C -1.972 172.678 175.328 -1.129 0.000 1.445 189 H CA -1.265 54.326 56.048 -0.762 0.000 1.165 189 H CB 0.709 30.297 29.762 -0.291 0.000 1.857 189 H HN 0.469 nan 8.280 nan 0.000 0.567 190 F N -0.621 119.114 119.950 -0.358 0.000 2.593 190 F HA 0.615 5.142 4.527 -0.001 0.000 0.320 190 F C -0.434 175.046 175.800 -0.534 0.000 1.060 190 F CA -1.103 56.589 58.000 -0.512 0.000 0.940 190 F CB 2.333 41.010 39.000 -0.538 0.000 1.268 190 F HN 0.294 nan 8.300 nan 0.000 0.475 191 V N 1.443 121.249 119.914 -0.180 0.000 2.488 191 V HA 0.295 4.414 4.120 -0.001 0.000 0.293 191 V C -1.125 174.851 176.094 -0.197 0.000 1.027 191 V CA -0.828 61.323 62.300 -0.249 0.000 0.862 191 V CB 1.545 33.194 31.823 -0.291 0.000 1.008 191 V HN 0.612 nan 8.190 nan 0.000 0.428 192 D N 3.416 123.757 120.400 -0.099 0.000 2.302 192 D HA 0.427 5.066 4.640 -0.001 0.000 0.248 192 D C -0.221 175.937 176.300 -0.237 0.000 1.094 192 D CA 0.189 54.159 54.000 -0.050 0.000 0.897 192 D CB 0.706 41.504 40.800 -0.002 0.000 1.200 192 D HN 0.520 nan 8.370 nan 0.000 0.429 193 H N 0.682 119.743 119.070 -0.015 0.000 2.821 193 H HA 0.353 4.908 4.556 -0.001 0.000 0.373 193 H C -0.802 174.584 175.328 0.097 0.000 1.165 193 H CA -0.484 55.577 56.048 0.021 0.000 1.154 193 H CB 2.172 31.934 29.762 -0.001 0.000 1.765 193 H HN 0.504 nan 8.280 nan 0.000 0.549 194 H N 1.867 121.046 119.070 0.183 0.000 3.277 194 H HA 0.298 4.854 4.556 -0.001 0.000 0.329 194 H C -1.316 174.140 175.328 0.213 0.000 1.034 194 H CA -0.388 55.763 56.048 0.172 0.000 1.530 194 H CB 1.380 31.232 29.762 0.150 0.000 1.837 194 H HN 0.462 nan 8.280 nan 0.000 0.493 195 I N 4.466 125.257 120.570 0.367 0.000 2.412 195 I HA 0.348 4.517 4.170 -0.001 0.000 0.296 195 I C -1.026 175.233 176.117 0.238 0.000 0.987 195 I CA -0.259 61.198 61.300 0.262 0.000 1.180 195 I CB 1.215 39.368 38.000 0.254 0.000 1.340 195 I HN 0.694 nan 8.210 nan 0.000 0.455 196 E N 7.037 127.338 120.200 0.169 0.000 2.321 196 E HA 0.398 4.747 4.350 -0.001 0.000 0.278 196 E C -1.250 175.444 176.600 0.157 0.000 0.902 196 E CA -0.644 55.831 56.400 0.126 0.000 0.758 196 E CB 2.706 32.376 29.700 -0.050 0.000 1.213 196 E HN 0.501 nan 8.360 nan 0.000 0.426 197 I N 3.826 124.501 120.570 0.176 0.000 2.322 197 I HA 0.071 4.240 4.170 -0.001 0.000 0.292 197 I C 1.182 177.347 176.117 0.080 0.000 1.060 197 I CA -0.224 61.178 61.300 0.171 0.000 1.309 197 I CB 0.526 38.654 38.000 0.214 0.000 1.415 197 I HN 0.347 nan 8.210 nan 0.000 0.492 198 K N 3.707 124.109 120.400 0.002 0.000 2.186 198 K HA 0.069 4.388 4.320 -0.001 0.000 0.202 198 K C 0.537 177.099 176.600 -0.064 0.000 1.052 198 K CA 0.534 56.757 56.287 -0.107 0.000 0.965 198 K CB 0.118 32.420 32.500 -0.330 0.000 0.746 198 K HN 0.744 nan 8.250 nan 0.000 0.457 199 S N -0.246 115.438 115.700 -0.028 0.000 2.588 199 S HA 0.576 5.046 4.470 -0.001 0.000 0.269 199 S C -1.156 173.397 174.600 -0.078 0.000 1.157 199 S CA -1.011 57.128 58.200 -0.102 0.000 0.824 199 S CB 1.773 64.903 63.200 -0.116 0.000 1.126 199 S HN 0.458 nan 8.310 nan 0.000 0.464 200 H N -1.609 117.316 119.070 -0.242 0.000 3.043 200 H HA 0.630 5.186 4.556 -0.001 0.000 0.317 200 H C -1.760 173.338 175.328 -0.384 0.000 1.321 200 H CA -0.728 55.092 56.048 -0.381 0.000 1.243 200 H CB 0.019 29.378 29.762 -0.672 0.000 1.924 200 H HN 0.651 nan 8.280 nan 0.000 0.527 201 D N 0.644 120.890 120.400 -0.257 0.000 2.466 201 D HA 0.164 4.803 4.640 -0.001 0.000 0.262 201 D C 1.174 177.383 176.300 -0.152 0.000 1.177 201 D CA -0.879 52.988 54.000 -0.221 0.000 1.035 201 D CB 1.031 41.751 40.800 -0.133 0.000 1.105 201 D HN 0.555 nan 8.370 nan 0.000 0.551 202 K N -0.179 120.155 120.400 -0.110 0.000 2.071 202 K HA -0.226 4.093 4.320 -0.001 0.000 0.217 202 K C 0.859 177.469 176.600 0.015 0.000 1.054 202 K CA 2.363 58.624 56.287 -0.043 0.000 0.937 202 K CB -0.527 31.954 32.500 -0.033 0.000 0.719 202 K HN 0.658 nan 8.250 nan 0.000 0.454 203 D N -2.102 118.312 120.400 0.023 0.000 2.388 203 D HA -0.036 4.604 4.640 -0.001 0.000 0.221 203 D C -0.429 175.989 176.300 0.196 0.000 1.133 203 D CA -0.471 53.592 54.000 0.105 0.000 0.831 203 D CB -0.416 40.407 40.800 0.039 0.000 0.962 203 D HN 0.318 nan 8.370 nan 0.000 0.502 204 Y N -0.108 120.147 120.300 -0.075 0.000 4.177 204 Y HA -0.309 4.240 4.550 -0.001 0.000 0.227 204 Y C 1.727 177.547 175.900 -0.133 0.000 1.154 204 Y CA 0.568 58.549 58.100 -0.199 0.000 1.887 204 Y CB -2.688 35.563 38.460 -0.349 0.000 1.594 204 Y HN 0.033 nan 8.280 nan 0.000 0.668 205 S N -0.561 115.157 115.700 0.030 0.000 2.402 205 S HA -0.063 4.406 4.470 -0.001 0.000 0.229 205 S C 0.756 175.366 174.600 0.016 0.000 1.021 205 S CA 1.027 59.253 58.200 0.043 0.000 0.974 205 S CB -0.010 63.202 63.200 0.020 0.000 0.800 205 S HN 0.472 nan 8.310 nan 0.000 0.484 206 N N 0.824 119.497 118.700 -0.044 0.000 2.346 206 N HA 0.492 5.232 4.740 -0.001 0.000 0.289 206 N C -1.573 173.869 175.510 -0.114 0.000 1.027 206 N CA -0.122 52.892 53.050 -0.060 0.000 0.864 206 N CB 2.493 40.945 38.487 -0.058 0.000 1.370 206 N HN -0.099 nan 8.380 nan 0.000 0.481 207 V N 2.048 121.899 119.914 -0.105 0.000 2.686 207 V HA 0.339 4.459 4.120 -0.001 0.000 0.306 207 V C -0.233 175.846 176.094 -0.025 0.000 1.065 207 V CA -0.995 61.237 62.300 -0.113 0.000 0.894 207 V CB 2.406 34.061 31.823 -0.280 0.000 1.004 207 V HN 0.641 nan 8.190 nan 0.000 0.424 208 N N 3.753 122.465 118.700 0.019 0.000 2.425 208 N HA 0.549 5.288 4.740 -0.001 0.000 0.268 208 N C -1.611 174.005 175.510 0.176 0.000 0.991 208 N CA -0.467 52.634 53.050 0.084 0.000 0.931 208 N CB 1.642 40.181 38.487 0.087 0.000 1.130 208 N HN 0.532 nan 8.380 nan 0.000 0.493 209 L N 4.424 125.774 121.223 0.212 0.000 2.362 209 L HA 0.477 4.816 4.340 -0.001 0.000 0.275 209 L C -1.100 175.953 176.870 0.305 0.000 0.998 209 L CA -0.544 54.462 54.840 0.276 0.000 0.820 209 L CB 1.469 43.676 42.059 0.247 0.000 1.270 209 L HN 0.613 nan 8.230 nan 0.000 0.415 210 H N 3.333 122.448 119.070 0.074 0.000 2.747 210 H HA 0.536 5.091 4.556 -0.001 0.000 0.371 210 H C -1.266 174.108 175.328 0.077 0.000 1.161 210 H CA -0.901 55.173 56.048 0.044 0.000 1.167 210 H CB 2.740 32.508 29.762 0.011 0.000 1.732 210 H HN 0.528 nan 8.280 nan 0.000 0.544 211 E N 1.336 121.642 120.200 0.178 0.000 2.308 211 E HA 0.115 4.464 4.350 -0.001 0.000 0.275 211 E C -1.739 175.004 176.600 0.239 0.000 0.890 211 E CA -0.727 55.795 56.400 0.203 0.000 0.754 211 E CB 2.385 32.203 29.700 0.197 0.000 1.207 211 E HN 0.533 nan 8.360 nan 0.000 0.426 212 H N 1.916 121.075 119.070 0.148 0.000 2.587 212 H HA 0.704 5.260 4.556 -0.001 0.000 0.325 212 H C -1.766 173.637 175.328 0.125 0.000 1.012 212 H CA -0.432 55.697 56.048 0.134 0.000 1.213 212 H CB 1.188 31.032 29.762 0.136 0.000 1.431 212 H HN 0.523 nan 8.280 nan 0.000 0.492 213 A N 4.820 127.782 122.820 0.237 0.000 2.455 213 A HA 0.629 4.949 4.320 -0.001 0.000 0.300 213 A C -1.141 176.402 177.584 -0.068 0.000 1.040 213 A CA -0.774 51.218 52.037 -0.074 0.000 0.697 213 A CB 1.435 20.382 19.000 -0.087 0.000 1.265 213 A HN 0.749 nan 8.150 nan 0.000 0.407 214 E N 0.870 120.968 120.200 -0.171 0.000 2.308 214 E HA 0.582 4.932 4.350 -0.001 0.000 0.275 214 E C -0.635 175.900 176.600 -0.109 0.000 0.890 214 E CA -0.854 55.493 56.400 -0.089 0.000 0.754 214 E CB 2.421 32.098 29.700 -0.038 0.000 1.207 214 E HN 0.867 nan 8.360 nan 0.000 0.426 215 A N 2.461 125.139 122.820 -0.235 0.000 2.303 215 A HA 0.695 5.014 4.320 -0.001 0.000 0.317 215 A C -0.865 176.684 177.584 -0.058 0.000 1.149 215 A CA -0.407 51.428 52.037 -0.336 0.000 0.822 215 A CB 0.206 18.615 19.000 -0.986 0.000 1.131 215 A HN 0.780 nan 8.150 nan 0.000 0.493 216 H N -1.757 117.318 119.070 0.008 0.000 3.012 216 H HA 0.600 5.155 4.556 -0.001 0.000 0.367 216 H C 0.096 175.580 175.328 0.260 0.000 1.211 216 H CA -0.235 55.864 56.048 0.085 0.000 1.139 216 H CB 1.386 31.182 29.762 0.057 0.000 1.838 216 H HN 0.383 nan 8.280 nan 0.000 0.550 217 S N 0.024 115.893 115.700 0.282 0.000 2.540 217 S HA 0.230 4.699 4.470 -0.001 0.000 0.218 217 S C 0.064 174.897 174.600 0.389 0.000 0.977 217 S CA -0.277 58.093 58.200 0.282 0.000 0.918 217 S CB -0.151 63.146 63.200 0.161 0.000 0.806 217 S HN 0.683 nan 8.310 nan 0.000 0.496 218 E N 0.342 120.771 120.200 0.382 0.000 2.356 218 E HA 0.655 5.004 4.350 -0.001 0.000 0.275 218 E C -1.516 175.187 176.600 0.170 0.000 0.904 218 E CA -0.677 55.893 56.400 0.283 0.000 0.757 218 E CB 2.192 31.988 29.700 0.161 0.000 1.232 218 E HN 0.158 nan 8.360 nan 0.000 0.442 219 L N 1.009 122.261 121.223 0.049 0.000 2.283 219 L HA 0.962 5.301 4.340 -0.001 0.000 0.259 219 L C -1.833 175.007 176.870 -0.050 0.000 1.027 219 L CA -0.856 53.925 54.840 -0.098 0.000 0.828 219 L CB 1.917 43.785 42.059 -0.318 0.000 1.380 219 L HN 0.890 nan 8.230 nan 0.000 0.425 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 220 P CB 0.000 31.688 31.700 -0.019 0.000 0.726