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 2qtm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRDI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 R N 1.570 122.022 120.500 -0.080 0.000 2.196 2 R HA 0.471 4.817 4.340 0.010 0.000 0.340 2 R C -0.952 175.258 176.300 -0.151 0.000 1.043 2 R CA -0.790 55.255 56.100 -0.092 0.000 0.883 2 R CB 0.462 30.718 30.300 -0.073 0.000 1.078 2 R HN 0.595 nan 8.270 nan 0.000 0.462 3 K N 4.677 125.018 120.400 -0.099 0.000 2.349 3 K HA 0.281 4.607 4.320 0.010 0.000 0.288 3 K C -0.606 175.910 176.600 -0.141 0.000 1.058 3 K CA -0.285 55.971 56.287 -0.052 0.000 0.953 3 K CB 0.823 33.359 32.500 0.059 0.000 0.997 3 K HN 0.520 nan 8.250 nan 0.000 0.477 4 I N 2.031 122.479 120.570 -0.204 0.000 2.569 4 I HA 0.293 4.469 4.170 0.010 0.000 0.296 4 I C 0.232 176.269 176.117 -0.132 0.000 1.028 4 I CA -1.029 60.076 61.300 -0.325 0.000 1.082 4 I CB 2.300 39.829 38.000 -0.785 0.000 1.264 4 I HN 0.859 nan 8.210 nan 0.000 0.429 5 G N 6.221 114.935 108.800 -0.143 0.000 2.400 5 G HA2 0.670 4.636 3.960 0.010 0.000 0.301 5 G HA3 0.670 4.636 3.960 0.010 0.000 0.301 5 G C -0.768 174.069 174.900 -0.105 0.000 1.154 5 G CA -0.280 44.782 45.100 -0.063 0.000 0.852 5 G HN 0.315 nan 8.290 nan 0.000 0.511 6 I N 1.411 121.918 120.570 -0.105 0.000 2.533 6 I HA 0.418 4.593 4.170 0.010 0.000 0.290 6 I C -0.617 175.247 176.117 -0.421 0.000 1.056 6 I CA -0.741 60.459 61.300 -0.167 0.000 1.057 6 I CB 1.844 39.822 38.000 -0.037 0.000 1.240 6 I HN 0.315 nan 8.210 nan 0.000 0.423 7 I N 4.774 125.122 120.570 -0.371 0.000 2.439 7 I HA 0.488 4.664 4.170 0.010 0.000 0.285 7 I C 0.516 176.565 176.117 -0.114 0.000 1.021 7 I CA -0.354 60.743 61.300 -0.339 0.000 1.091 7 I CB 2.213 40.014 38.000 -0.331 0.000 1.242 7 I HN 0.642 nan 8.210 nan 0.000 0.439 8 G N 3.372 112.078 108.800 -0.158 0.000 2.488 8 G HA2 0.856 4.822 3.960 0.010 0.000 0.318 8 G HA3 0.856 4.822 3.960 0.010 0.000 0.318 8 G C -0.311 174.505 174.900 -0.140 0.000 1.188 8 G CA -0.421 44.703 45.100 0.040 0.000 0.944 8 G HN 0.929 nan 8.290 nan 0.000 0.495 9 G N -1.733 106.947 108.800 -0.199 0.000 2.356 9 G HA2 0.457 4.423 3.960 0.010 0.000 0.300 9 G HA3 0.457 4.423 3.960 0.010 0.000 0.300 9 G C 0.621 175.281 174.900 -0.401 0.000 1.331 9 G CA 0.866 45.673 45.100 -0.488 0.000 0.905 9 G HN 1.257 nan 8.290 nan 0.000 0.587 10 T N -2.581 111.784 114.554 -0.315 0.000 2.896 10 T HA 0.162 4.518 4.350 0.010 0.000 0.263 10 T C 1.441 176.149 174.700 0.014 0.000 1.050 10 T CA 1.693 63.741 62.100 -0.086 0.000 1.140 10 T CB -0.322 68.528 68.868 -0.030 0.000 0.877 10 T HN 1.502 nan 8.240 nan 0.000 0.457 11 F N 1.484 121.413 119.950 -0.035 0.000 3.074 11 F HA -0.126 4.406 4.527 0.009 0.000 0.287 11 F C 0.061 175.871 175.800 0.015 0.000 0.932 11 F CA 0.389 58.332 58.000 -0.095 0.000 0.995 11 F CB -2.098 36.787 39.000 -0.191 0.000 0.966 11 F HN 0.299 nan 8.300 nan 0.000 0.721 12 D N 1.069 121.562 120.400 0.155 0.000 2.517 12 D HA 0.287 4.932 4.640 0.010 0.000 0.301 12 D C -2.335 174.053 176.300 0.147 0.000 1.202 12 D CA -1.836 52.283 54.000 0.198 0.000 0.910 12 D CB 1.016 41.916 40.800 0.167 0.000 1.021 12 D HN 0.034 nan 8.370 nan 0.000 0.499 13 P HA 0.473 nan 4.420 nan 0.000 0.286 13 P C -2.924 174.515 177.300 0.233 0.000 1.292 13 P CA -1.900 61.336 63.100 0.227 0.000 0.842 13 P CB 1.474 33.321 31.700 0.244 0.000 1.207 14 P HA 0.216 nan 4.420 nan 0.000 0.278 14 P C -0.807 176.595 177.300 0.170 0.000 1.238 14 P CA 0.454 63.684 63.100 0.216 0.000 0.794 14 P CB 0.347 32.083 31.700 0.060 0.000 0.955 15 H N -1.716 117.572 119.070 0.364 0.000 2.959 15 H HA 0.340 4.902 4.556 0.010 0.000 0.296 15 H C 0.309 175.647 175.328 0.016 0.000 1.421 15 H CA -0.843 55.214 56.048 0.016 0.000 1.206 15 H CB -0.285 29.417 29.762 -0.101 0.000 1.891 15 H HN 0.184 nan 8.280 nan 0.000 0.573 16 Y N 0.008 120.499 120.300 0.318 0.000 2.497 16 Y HA -0.062 4.493 4.550 0.010 0.000 0.292 16 Y C 2.492 178.620 175.900 0.379 0.000 1.137 16 Y CA 0.662 58.971 58.100 0.349 0.000 1.285 16 Y CB -0.061 38.683 38.460 0.474 0.000 0.991 16 Y HN 0.904 nan 8.280 nan 0.000 0.556 17 G N -0.255 108.843 108.800 0.496 0.000 2.459 17 G HA2 -0.294 3.672 3.960 0.010 0.000 0.217 17 G HA3 -0.294 3.672 3.960 0.010 0.000 0.217 17 G C 0.990 176.053 174.900 0.272 0.000 1.183 17 G CA 1.404 46.685 45.100 0.302 0.000 0.776 17 G HN 0.476 nan 8.290 nan 0.000 0.552 18 H N -0.330 118.905 119.070 0.274 0.000 2.321 18 H HA -0.022 4.540 4.556 0.010 0.000 0.300 18 H C 2.566 178.054 175.328 0.268 0.000 1.087 18 H CA 0.928 57.102 56.048 0.210 0.000 1.319 18 H CB -0.109 29.787 29.762 0.223 0.000 1.379 18 H HN 0.188 nan 8.280 nan 0.000 0.501 19 L N 0.484 121.961 121.223 0.424 0.000 2.017 19 L HA -0.168 4.178 4.340 0.010 0.000 0.208 19 L C 2.398 179.492 176.870 0.373 0.000 1.073 19 L CA 1.240 56.305 54.840 0.374 0.000 0.745 19 L CB -1.051 41.286 42.059 0.463 0.000 0.894 19 L HN 0.373 nan 8.230 nan 0.000 0.432 20 L N -0.604 120.852 121.223 0.389 0.000 2.012 20 L HA -0.260 4.086 4.340 0.010 0.000 0.210 20 L C 2.526 179.557 176.870 0.268 0.000 1.073 20 L CA 1.971 57.004 54.840 0.321 0.000 0.748 20 L CB -0.358 41.893 42.059 0.319 0.000 0.891 20 L HN 0.234 nan 8.230 nan 0.000 0.431 21 I N 0.256 120.969 120.570 0.238 0.000 2.163 21 I HA -0.305 3.871 4.170 0.010 0.000 0.243 21 I C 2.826 179.027 176.117 0.140 0.000 1.085 21 I CA 1.371 62.775 61.300 0.174 0.000 1.347 21 I CB -0.518 37.569 38.000 0.144 0.000 1.044 21 I HN 0.320 nan 8.210 nan 0.000 0.408 22 A N 0.633 123.497 122.820 0.073 0.000 1.898 22 A HA -0.261 4.065 4.320 0.010 0.000 0.216 22 A C 2.052 179.822 177.584 0.310 0.000 1.181 22 A CA 2.353 54.369 52.037 -0.034 0.000 0.620 22 A CB -0.865 17.798 19.000 -0.561 0.000 0.819 22 A HN 0.501 nan 8.150 nan 0.000 0.442 23 N N -0.620 118.373 118.700 0.490 0.000 2.270 23 N HA -0.121 4.625 4.740 0.010 0.000 0.181 23 N C 1.682 177.548 175.510 0.593 0.000 1.016 23 N CA 1.327 54.802 53.050 0.709 0.000 0.870 23 N CB -0.093 38.785 38.487 0.651 0.000 0.979 23 N HN 0.365 nan 8.380 nan 0.000 0.431 24 E N -0.118 120.304 120.200 0.369 0.000 2.047 24 E HA -0.078 4.278 4.350 0.010 0.000 0.191 24 E C 1.944 178.694 176.600 0.250 0.000 0.987 24 E CA 0.859 57.420 56.400 0.268 0.000 0.799 24 E CB -0.301 29.509 29.700 0.183 0.000 0.752 24 E HN 0.235 nan 8.360 nan 0.000 0.449 25 V N 0.835 120.878 119.914 0.216 0.000 2.591 25 V HA -0.202 3.924 4.120 0.010 0.000 0.249 25 V C 2.170 178.352 176.094 0.146 0.000 1.053 25 V CA 1.252 63.635 62.300 0.139 0.000 1.068 25 V CB -0.660 31.214 31.823 0.085 0.000 0.689 25 V HN 0.230 nan 8.190 nan 0.000 0.462 26 Y N 1.359 121.730 120.300 0.117 0.000 2.207 26 Y HA -0.300 4.256 4.550 0.009 0.000 0.287 26 Y C 2.453 178.319 175.900 -0.057 0.000 1.156 26 Y CA 2.277 60.416 58.100 0.064 0.000 1.182 26 Y CB -0.341 38.260 38.460 0.234 0.000 0.979 26 Y HN 0.423 nan 8.280 nan 0.000 0.521 27 H N -0.968 118.124 119.070 0.037 0.000 2.384 27 H HA 0.170 4.732 4.556 0.010 0.000 0.300 27 H C 2.310 177.590 175.328 -0.081 0.000 1.057 27 H CA 1.130 57.124 56.048 -0.089 0.000 1.370 27 H CB -0.392 29.393 29.762 0.039 0.000 1.417 27 H HN 0.391 nan 8.280 nan 0.000 0.527 28 A N 0.763 123.640 122.820 0.094 0.000 1.877 28 A HA -0.103 4.223 4.320 0.010 0.000 0.216 28 A C 1.787 179.354 177.584 -0.029 0.000 1.186 28 A CA 1.420 53.479 52.037 0.037 0.000 0.620 28 A CB -0.606 18.426 19.000 0.054 0.000 0.822 28 A HN 0.356 nan 8.150 nan 0.000 0.443 29 L N -0.975 120.202 121.223 -0.076 0.000 2.653 29 L HA 0.151 4.496 4.340 0.010 0.000 0.231 29 L C 0.026 176.781 176.870 -0.192 0.000 1.153 29 L CA -0.208 54.551 54.840 -0.135 0.000 0.933 29 L CB -0.419 41.516 42.059 -0.207 0.000 1.175 29 L HN 0.374 nan 8.230 nan 0.000 0.473 30 N N 1.493 120.060 118.700 -0.223 0.000 2.727 30 N HA -0.163 4.583 4.740 0.010 0.000 0.249 30 N C -0.059 175.268 175.510 -0.306 0.000 1.048 30 N CA 0.651 53.525 53.050 -0.293 0.000 0.714 30 N CB -0.981 37.392 38.487 -0.190 0.000 0.959 30 N HN 0.349 nan 8.380 nan 0.000 0.544 31 L N 0.443 121.473 121.223 -0.320 0.000 2.472 31 L HA 0.042 4.388 4.340 0.010 0.000 0.260 31 L C 1.888 178.695 176.870 -0.106 0.000 1.209 31 L CA 0.073 54.804 54.840 -0.180 0.000 0.817 31 L CB 0.311 42.339 42.059 -0.051 0.000 1.106 31 L HN 0.260 nan 8.230 nan 0.000 0.479 32 E N -0.888 119.337 120.200 0.041 0.000 2.489 32 E HA 0.243 4.599 4.350 0.010 0.000 0.204 32 E C -0.327 176.478 176.600 0.341 0.000 1.006 32 E CA -0.101 56.402 56.400 0.172 0.000 0.936 32 E CB 0.747 30.484 29.700 0.063 0.000 1.002 32 E HN 0.636 nan 8.360 nan 0.000 0.488 33 E N 0.099 120.468 120.200 0.282 0.000 2.388 33 E HA 0.367 4.722 4.350 0.010 0.000 0.280 33 E C -1.849 174.849 176.600 0.163 0.000 1.019 33 E CA -0.693 55.860 56.400 0.256 0.000 0.806 33 E CB 2.842 32.674 29.700 0.220 0.000 1.246 33 E HN -0.068 nan 8.360 nan 0.000 0.443 34 V N 1.904 121.967 119.914 0.248 0.000 2.656 34 V HA 0.473 4.599 4.120 0.010 0.000 0.307 34 V C -1.183 175.060 176.094 0.248 0.000 1.051 34 V CA -0.734 61.612 62.300 0.077 0.000 0.893 34 V CB 1.291 33.076 31.823 -0.063 0.000 0.999 34 V HN 0.558 nan 8.190 nan 0.000 0.426 35 W N 3.587 124.794 121.300 -0.156 0.000 2.529 35 W HA 0.638 5.303 4.660 0.008 0.000 0.321 35 W C -0.705 175.630 176.519 -0.307 0.000 1.047 35 W CA -1.729 55.550 57.345 -0.109 0.000 1.216 35 W CB 1.143 30.587 29.460 -0.026 0.000 1.357 35 W HN 0.340 nan 8.180 nan 0.000 0.489 36 F N 4.627 124.573 119.950 -0.007 0.000 2.391 36 F HA 0.306 4.839 4.527 0.010 0.000 0.359 36 F C 0.440 176.147 175.800 -0.155 0.000 1.122 36 F CA -0.677 57.208 58.000 -0.192 0.000 1.120 36 F CB 0.815 39.470 39.000 -0.576 0.000 1.142 36 F HN -0.055 nan 8.300 nan 0.000 0.483 37 L N 7.758 129.075 121.223 0.157 0.000 2.335 37 L HA 0.444 4.790 4.340 0.010 0.000 0.268 37 L C -2.537 174.513 176.870 0.300 0.000 1.037 37 L CA -1.965 52.976 54.840 0.167 0.000 0.895 37 L CB 1.019 43.180 42.059 0.170 0.000 1.266 37 L HN 0.278 nan 8.230 nan 0.000 0.439 38 P HA 0.091 nan 4.420 nan 0.000 0.271 38 P C -0.847 176.550 177.300 0.161 0.000 1.216 38 P CA 0.013 63.303 63.100 0.316 0.000 0.771 38 P CB 0.865 32.655 31.700 0.150 0.000 0.864 39 N N 1.597 120.375 118.700 0.129 0.000 2.513 39 N HA 0.183 4.929 4.740 0.010 0.000 0.274 39 N C 0.090 175.614 175.510 0.024 0.000 1.189 39 N CA -0.599 52.479 53.050 0.046 0.000 0.975 39 N CB 0.583 39.072 38.487 0.004 0.000 1.157 39 N HN 0.479 nan 8.380 nan 0.000 0.465 40 Q N 1.900 121.695 119.800 -0.009 0.000 2.322 40 Q HA 0.306 4.652 4.340 0.010 0.000 0.256 40 Q C -1.189 174.794 176.000 -0.029 0.000 0.960 40 Q CA -0.305 55.488 55.803 -0.017 0.000 0.934 40 Q CB 0.470 29.190 28.738 -0.030 0.000 1.200 40 Q HN 0.489 nan 8.270 nan 0.000 0.435 41 I N 7.252 127.813 120.570 -0.015 0.000 2.325 41 I HA 0.324 4.500 4.170 0.010 0.000 0.291 41 I C -1.927 174.179 176.117 -0.019 0.000 1.019 41 I CA -2.170 59.119 61.300 -0.020 0.000 1.302 41 I CB 1.045 39.045 38.000 -0.000 0.000 1.401 41 I HN 0.590 nan 8.210 nan 0.000 0.485 42 P HA 0.342 nan 4.420 nan 0.000 0.281 42 P C -2.526 174.776 177.300 0.005 0.000 1.249 42 P CA -1.470 61.617 63.100 -0.020 0.000 0.810 42 P CB -0.086 31.592 31.700 -0.037 0.000 1.008 43 P HA 0.042 nan 4.420 nan 0.000 0.265 43 P C -0.354 177.003 177.300 0.096 0.000 1.222 43 P CA 0.191 63.319 63.100 0.046 0.000 0.767 43 P CB -0.071 31.645 31.700 0.026 0.000 0.801 44 H N 3.599 122.664 119.070 -0.009 0.000 3.082 44 H HA 0.011 4.573 4.556 0.010 0.000 0.275 44 H C 1.047 176.370 175.328 -0.008 0.000 1.032 44 H CA -0.146 55.897 56.048 -0.009 0.000 1.477 44 H CB 0.680 30.440 29.762 -0.004 0.000 1.520 44 H HN 0.357 nan 8.280 nan 0.000 0.521 45 K N 3.178 123.677 120.400 0.164 0.000 2.063 45 K HA -0.227 4.099 4.320 0.010 0.000 0.208 45 K C 1.708 178.242 176.600 -0.110 0.000 1.048 45 K CA 1.362 57.662 56.287 0.021 0.000 0.928 45 K CB 0.011 32.538 32.500 0.045 0.000 0.713 45 K HN 0.537 nan 8.250 nan 0.000 0.442 46 Q N 0.785 120.428 119.800 -0.262 0.000 2.518 46 Q HA 0.029 4.375 4.340 0.010 0.000 0.217 46 Q C -0.466 175.285 176.000 -0.415 0.000 0.974 46 Q CA 0.471 56.076 55.803 -0.329 0.000 0.971 46 Q CB -0.539 28.009 28.738 -0.317 0.000 0.988 46 Q HN 0.390 nan 8.270 nan 0.000 0.536 47 G N 1.669 110.257 108.800 -0.353 0.000 3.347 47 G HA2 -0.196 3.770 3.960 0.010 0.000 0.597 47 G HA3 -0.196 3.770 3.960 0.010 0.000 0.597 47 G C -0.932 173.841 174.900 -0.211 0.000 0.831 47 G CA -0.038 44.937 45.100 -0.209 0.000 0.778 47 G HN 0.264 nan 8.290 nan 0.000 0.459 48 R N 1.857 122.324 120.500 -0.054 0.000 2.508 48 R HA 0.371 4.716 4.340 0.010 0.000 0.283 48 R C -0.888 175.452 176.300 0.067 0.000 1.120 48 R CA -1.222 54.913 56.100 0.057 0.000 0.958 48 R CB 1.304 31.776 30.300 0.286 0.000 1.215 48 R HN 0.754 nan 8.270 nan 0.000 0.427 49 D N 4.439 124.865 120.400 0.044 0.000 2.363 49 D HA 0.175 4.821 4.640 0.010 0.000 0.263 49 D C 0.299 176.628 176.300 0.049 0.000 1.258 49 D CA 0.043 54.062 54.000 0.031 0.000 0.907 49 D CB 0.216 41.024 40.800 0.013 0.000 1.107 49 D HN 0.478 nan 8.370 nan 0.000 0.495 50 I N 0.060 120.656 120.570 0.043 0.000 2.740 50 I HA 0.503 4.679 4.170 0.010 0.000 0.303 50 I C -0.125 176.006 176.117 0.024 0.000 1.044 50 I CA -0.977 60.355 61.300 0.054 0.000 1.064 50 I CB 1.888 39.926 38.000 0.062 0.000 1.249 50 I HN 0.067 nan 8.210 nan 0.000 0.433 51 T N 3.190 117.761 114.554 0.028 0.000 2.937 51 T HA 0.092 4.448 4.350 0.010 0.000 0.316 51 T C 0.595 175.300 174.700 0.009 0.000 1.079 51 T CA -0.117 61.980 62.100 -0.005 0.000 1.131 51 T CB 0.194 69.071 68.868 0.015 0.000 1.000 51 T HN 0.805 nan 8.240 nan 0.000 0.549 52 S N 1.492 117.190 115.700 -0.003 0.000 2.580 52 S HA 0.181 4.656 4.470 0.010 0.000 0.274 52 S C 1.794 176.400 174.600 0.011 0.000 1.329 52 S CA -0.539 57.662 58.200 0.003 0.000 1.036 52 S CB 1.038 64.236 63.200 -0.004 0.000 0.919 52 S HN 0.757 nan 8.310 nan 0.000 0.515 53 V N -0.404 119.514 119.914 0.006 0.000 2.688 53 V HA -0.139 3.987 4.120 0.010 0.000 0.256 53 V C 1.884 177.974 176.094 -0.007 0.000 1.084 53 V CA 1.907 64.209 62.300 0.003 0.000 1.103 53 V CB -1.302 30.519 31.823 -0.004 0.000 0.688 53 V HN 0.801 nan 8.190 nan 0.000 0.480 54 E N 2.450 122.648 120.200 -0.003 0.000 2.005 54 E HA -0.152 4.204 4.350 0.010 0.000 0.198 54 E C 2.592 179.196 176.600 0.007 0.000 1.010 54 E CA 2.324 58.723 56.400 -0.003 0.000 0.825 54 E CB -0.754 28.951 29.700 0.008 0.000 0.769 54 E HN 0.883 nan 8.360 nan 0.000 0.456 55 S N 0.359 116.092 115.700 0.054 0.000 2.399 55 S HA -0.135 4.341 4.470 0.010 0.000 0.231 55 S C 1.948 176.553 174.600 0.009 0.000 1.022 55 S CA 1.003 59.282 58.200 0.132 0.000 0.983 55 S CB -0.233 63.119 63.200 0.253 0.000 0.803 55 S HN 0.081 nan 8.310 nan 0.000 0.480 56 R N 0.219 120.723 120.500 0.007 0.000 2.115 56 R HA 0.188 4.534 4.340 0.010 0.000 0.230 56 R C 2.213 178.461 176.300 -0.088 0.000 1.111 56 R CA 0.864 56.961 56.100 -0.005 0.000 0.976 56 R CB -0.368 29.960 30.300 0.046 0.000 0.870 56 R HN 0.290 nan 8.270 nan 0.000 0.445 57 L N 0.791 121.955 121.223 -0.099 0.000 2.141 57 L HA -0.149 4.197 4.340 0.010 0.000 0.209 57 L C 2.190 178.935 176.870 -0.209 0.000 1.094 57 L CA 1.687 56.440 54.840 -0.145 0.000 0.763 57 L CB -0.598 41.397 42.059 -0.106 0.000 0.908 57 L HN 0.201 nan 8.230 nan 0.000 0.437 58 Q N -0.347 119.304 119.800 -0.247 0.000 2.083 58 Q HA -0.153 4.193 4.340 0.010 0.000 0.198 58 Q C 2.202 177.905 176.000 -0.495 0.000 0.969 58 Q CA 1.617 57.194 55.803 -0.377 0.000 0.838 58 Q CB -0.124 28.324 28.738 -0.483 0.000 0.900 58 Q HN 0.398 nan 8.270 nan 0.000 0.436 59 M N -0.675 118.622 119.600 -0.505 0.000 2.117 59 M HA -0.138 4.348 4.480 0.010 0.000 0.262 59 M C 1.832 177.960 176.300 -0.286 0.000 1.065 59 M CA 1.035 56.105 55.300 -0.384 0.000 1.114 59 M CB -0.306 32.177 32.600 -0.195 0.000 1.361 59 M HN 0.315 nan 8.290 nan 0.000 0.408 60 L N 0.730 121.780 121.223 -0.288 0.000 2.046 60 L HA -0.154 4.192 4.340 0.010 0.000 0.208 60 L C 2.311 178.957 176.870 -0.373 0.000 1.077 60 L CA 1.923 56.534 54.840 -0.381 0.000 0.747 60 L CB -0.727 41.063 42.059 -0.447 0.000 0.896 60 L HN 0.217 nan 8.230 nan 0.000 0.432 61 E N -0.437 119.581 120.200 -0.304 0.000 2.110 61 E HA -0.197 4.159 4.350 0.010 0.000 0.193 61 E C 2.309 178.777 176.600 -0.221 0.000 0.988 61 E CA 1.304 57.554 56.400 -0.251 0.000 0.804 61 E CB -0.244 29.333 29.700 -0.205 0.000 0.745 61 E HN 0.515 nan 8.360 nan 0.000 0.458 62 L N 0.340 121.424 121.223 -0.232 0.000 1.989 62 L HA -0.181 4.165 4.340 0.010 0.000 0.211 62 L C 2.462 179.242 176.870 -0.149 0.000 1.071 62 L CA 1.358 56.093 54.840 -0.175 0.000 0.749 62 L CB -0.472 41.476 42.059 -0.185 0.000 0.890 62 L HN 0.064 nan 8.230 nan 0.000 0.431 63 A N -1.848 120.859 122.820 -0.188 0.000 2.168 63 A HA -0.147 4.179 4.320 0.010 0.000 0.215 63 A C 2.266 179.740 177.584 -0.184 0.000 1.152 63 A CA 1.825 53.760 52.037 -0.170 0.000 0.716 63 A CB -0.462 18.417 19.000 -0.202 0.000 0.794 63 A HN 0.406 nan 8.150 nan 0.000 0.465 64 T N -1.642 112.765 114.554 -0.246 0.000 3.015 64 T HA 0.075 4.431 4.350 0.010 0.000 0.250 64 T C 1.430 176.064 174.700 -0.110 0.000 1.057 64 T CA 0.752 62.714 62.100 -0.230 0.000 1.066 64 T CB -0.171 68.455 68.868 -0.404 0.000 0.959 64 T HN 0.569 nan 8.240 nan 0.000 0.488 65 E N 1.345 121.481 120.200 -0.106 0.000 2.054 65 E HA -0.255 4.101 4.350 0.010 0.000 0.225 65 E C 2.298 178.868 176.600 -0.050 0.000 1.048 65 E CA 1.637 57.994 56.400 -0.072 0.000 0.899 65 E CB -0.428 29.236 29.700 -0.059 0.000 0.801 65 E HN 0.535 nan 8.360 nan 0.000 0.495 66 A N 0.728 123.529 122.820 -0.032 0.000 2.148 66 A HA -0.181 4.145 4.320 0.010 0.000 0.222 66 A C 0.486 178.044 177.584 -0.043 0.000 1.161 66 A CA 1.230 53.256 52.037 -0.019 0.000 0.662 66 A CB -0.334 18.672 19.000 0.010 0.000 0.799 66 A HN 0.156 nan 8.150 nan 0.000 0.466 67 E N -0.679 119.456 120.200 -0.109 0.000 2.092 67 E HA 0.350 4.706 4.350 0.010 0.000 0.271 67 E C 0.469 176.960 176.600 -0.180 0.000 0.919 67 E CA -0.254 55.984 56.400 -0.270 0.000 0.760 67 E CB 1.271 30.417 29.700 -0.925 0.000 1.106 67 E HN 0.449 nan 8.360 nan 0.000 0.408 68 E N 1.994 122.196 120.200 0.004 0.000 2.153 68 E HA -0.204 4.151 4.350 0.010 0.000 0.194 68 E C 1.086 177.726 176.600 0.067 0.000 0.988 68 E CA 0.855 57.280 56.400 0.041 0.000 0.811 68 E CB 0.157 29.886 29.700 0.049 0.000 0.746 68 E HN 0.623 nan 8.360 nan 0.000 0.466 69 H N -1.475 117.440 119.070 -0.258 0.000 2.547 69 H HA 0.095 4.657 4.556 0.010 0.000 0.266 69 H C -0.268 175.139 175.328 0.132 0.000 0.988 69 H CA -0.054 55.858 56.048 -0.227 0.000 1.147 69 H CB -0.809 28.517 29.762 -0.727 0.000 1.365 69 H HN 0.061 nan 8.280 nan 0.000 0.589 70 F N 1.412 121.245 119.950 -0.195 0.000 2.467 70 F HA 0.477 5.010 4.527 0.010 0.000 0.336 70 F C -0.073 175.753 175.800 0.042 0.000 1.123 70 F CA -1.063 56.935 58.000 -0.002 0.000 0.964 70 F CB 1.851 40.791 39.000 -0.101 0.000 1.136 70 F HN -0.021 nan 8.300 nan 0.000 0.447 71 S N 3.312 119.225 115.700 0.355 0.000 2.661 71 S HA 0.638 5.114 4.470 0.010 0.000 0.285 71 S C -0.810 173.808 174.600 0.030 0.000 1.138 71 S CA -0.862 57.391 58.200 0.088 0.000 0.855 71 S CB 2.518 65.697 63.200 -0.035 0.000 1.136 71 S HN 0.392 nan 8.310 nan 0.000 0.484 72 I N 1.132 121.613 120.570 -0.148 0.000 2.359 72 I HA 0.379 4.555 4.170 0.010 0.000 0.294 72 I C -0.463 175.486 176.117 -0.281 0.000 0.987 72 I CA -0.530 60.662 61.300 -0.181 0.000 1.225 72 I CB 1.229 39.103 38.000 -0.210 0.000 1.366 72 I HN 0.549 nan 8.210 nan 0.000 0.466 73 C N 7.377 126.540 119.300 -0.229 0.000 2.303 73 C HA 0.461 4.926 4.460 0.010 0.000 0.326 73 C C 1.057 175.967 174.990 -0.133 0.000 1.285 73 C CA -0.505 58.348 59.018 -0.275 0.000 1.675 73 C CB -0.190 27.451 27.740 -0.166 0.000 2.289 73 C HN 0.829 nan 8.230 nan 0.000 0.512 74 L N 4.290 125.436 121.223 -0.127 0.000 2.685 74 L HA 0.194 4.540 4.340 0.010 0.000 0.233 74 L C 2.030 178.879 176.870 -0.035 0.000 1.173 74 L CA 0.054 54.851 54.840 -0.072 0.000 0.961 74 L CB -0.483 41.530 42.059 -0.077 0.000 1.217 74 L HN 0.752 nan 8.230 nan 0.000 0.478 75 E N 1.603 121.791 120.200 -0.019 0.000 2.070 75 E HA -0.257 4.099 4.350 0.010 0.000 0.197 75 E C 1.867 178.471 176.600 0.005 0.000 1.004 75 E CA 1.790 58.194 56.400 0.007 0.000 0.805 75 E CB 0.142 29.860 29.700 0.029 0.000 0.744 75 E HN 0.467 nan 8.360 nan 0.000 0.451 76 E N -0.298 119.909 120.200 0.012 0.000 2.152 76 E HA -0.090 4.265 4.350 0.010 0.000 0.192 76 E C 2.081 178.678 176.600 -0.005 0.000 0.983 76 E CA 0.686 57.089 56.400 0.006 0.000 0.818 76 E CB -0.077 29.634 29.700 0.020 0.000 0.758 76 E HN 0.356 nan 8.360 nan 0.000 0.467 77 L N 0.853 122.073 121.223 -0.005 0.000 2.551 77 L HA -0.028 4.318 4.340 0.010 0.000 0.228 77 L C 1.902 178.762 176.870 -0.016 0.000 1.153 77 L CA 0.305 55.138 54.840 -0.012 0.000 0.851 77 L CB 0.026 42.075 42.059 -0.017 0.000 0.959 77 L HN 0.010 nan 8.230 nan 0.000 0.451 78 S N -1.108 114.583 115.700 -0.014 0.000 2.528 78 S HA 0.131 4.607 4.470 0.010 0.000 0.219 78 S C 0.791 175.384 174.600 -0.012 0.000 0.985 78 S CA 0.077 58.269 58.200 -0.013 0.000 0.914 78 S CB 0.075 63.269 63.200 -0.010 0.000 0.776 78 S HN 0.254 nan 8.310 nan 0.000 0.526 79 R N 1.670 122.162 120.500 -0.013 0.000 2.674 79 R HA 0.495 4.841 4.340 0.010 0.000 0.266 79 R C -0.308 175.979 176.300 -0.020 0.000 1.016 79 R CA -0.840 55.251 56.100 -0.015 0.000 1.062 79 R CB 0.357 30.647 30.300 -0.017 0.000 1.142 79 R HN -0.108 nan 8.270 nan 0.000 0.517 80 K N 0.493 120.881 120.400 -0.021 0.000 2.248 80 K HA 0.413 4.738 4.320 0.010 0.000 0.281 80 K C -0.325 176.254 176.600 -0.034 0.000 1.054 80 K CA 0.653 56.926 56.287 -0.023 0.000 0.903 80 K CB 0.562 33.051 32.500 -0.018 0.000 1.077 80 K HN 0.777 nan 8.250 nan 0.000 0.474 81 G N 4.761 113.537 108.800 -0.041 0.000 2.716 81 G HA2 -0.145 3.821 3.960 0.010 0.000 0.686 81 G HA3 -0.145 3.821 3.960 0.010 0.000 0.686 81 G C -2.635 172.215 174.900 -0.082 0.000 1.337 81 G CA -0.682 44.382 45.100 -0.060 0.000 0.829 81 G HN 0.571 nan 8.290 nan 0.000 0.599 82 P HA 0.390 nan 4.420 nan 0.000 0.267 82 P C 0.181 177.351 177.300 -0.216 0.000 1.200 82 P CA 0.525 63.534 63.100 -0.152 0.000 0.772 82 P CB 1.198 32.792 31.700 -0.178 0.000 0.855 83 S N 1.393 116.972 115.700 -0.203 0.000 2.568 83 S HA 0.511 4.987 4.470 0.010 0.000 0.293 83 S C -0.659 173.803 174.600 -0.231 0.000 1.089 83 S CA -0.804 57.270 58.200 -0.209 0.000 0.945 83 S CB 0.602 63.761 63.200 -0.067 0.000 1.077 83 S HN 0.309 nan 8.310 nan 0.000 0.485 84 Y N 1.219 121.489 120.300 -0.051 0.000 2.397 84 Y HA 0.168 4.724 4.550 0.009 0.000 0.335 84 Y C 2.314 178.231 175.900 0.028 0.000 1.213 84 Y CA 0.158 58.253 58.100 -0.008 0.000 1.391 84 Y CB 0.473 39.000 38.460 0.110 0.000 1.293 84 Y HN 0.817 nan 8.280 nan 0.000 0.557 85 T N 1.541 116.177 114.554 0.138 0.000 2.699 85 T HA -0.318 4.037 4.350 0.010 0.000 0.268 85 T C 1.534 176.251 174.700 0.029 0.000 1.036 85 T CA 1.931 64.021 62.100 -0.017 0.000 1.147 85 T CB -0.529 68.209 68.868 -0.216 0.000 0.862 85 T HN 0.742 nan 8.240 nan 0.000 0.446 86 Y N 2.573 122.937 120.300 0.106 0.000 2.081 86 Y HA -0.232 4.321 4.550 0.005 0.000 0.280 86 Y C 2.097 178.044 175.900 0.077 0.000 1.163 86 Y CA 1.760 59.898 58.100 0.063 0.000 1.135 86 Y CB -0.600 37.879 38.460 0.031 0.000 0.970 86 Y HN 0.164 nan 8.280 nan 0.000 0.498 87 D N -0.789 119.669 120.400 0.097 0.000 2.104 87 D HA -0.182 4.464 4.640 0.010 0.000 0.194 87 D C 2.152 178.391 176.300 -0.102 0.000 0.994 87 D CA 2.196 56.194 54.000 -0.003 0.000 0.830 87 D CB -0.774 40.135 40.800 0.183 0.000 0.959 87 D HN 0.397 nan 8.370 nan 0.000 0.452 88 T N 0.957 115.479 114.554 -0.053 0.000 2.759 88 T HA -0.121 4.235 4.350 0.010 0.000 0.269 88 T C 1.884 176.502 174.700 -0.137 0.000 1.042 88 T CA 0.963 63.026 62.100 -0.062 0.000 1.140 88 T CB -0.031 68.826 68.868 -0.019 0.000 0.864 88 T HN 0.085 nan 8.240 nan 0.000 0.455 89 M N 0.399 119.868 119.600 -0.219 0.000 2.288 89 M HA 0.188 4.674 4.480 0.010 0.000 0.266 89 M C 2.273 178.416 176.300 -0.262 0.000 1.072 89 M CA 0.807 55.938 55.300 -0.282 0.000 1.132 89 M CB -1.287 31.139 32.600 -0.290 0.000 1.386 89 M HN 0.228 nan 8.290 nan 0.000 0.432 90 L N 0.226 121.230 121.223 -0.365 0.000 2.012 90 L HA -0.280 4.066 4.340 0.010 0.000 0.210 90 L C 2.648 179.444 176.870 -0.124 0.000 1.073 90 L CA 1.488 56.147 54.840 -0.301 0.000 0.748 90 L CB -0.262 41.560 42.059 -0.395 0.000 0.891 90 L HN 0.321 nan 8.230 nan 0.000 0.431 91 Q N -0.394 119.348 119.800 -0.097 0.000 2.079 91 Q HA -0.153 4.193 4.340 0.010 0.000 0.200 91 Q C 2.255 178.280 176.000 0.043 0.000 0.974 91 Q CA 1.339 57.131 55.803 -0.019 0.000 0.840 91 Q CB -0.369 28.365 28.738 -0.007 0.000 0.898 91 Q HN 0.532 nan 8.270 nan 0.000 0.430 92 L N 0.127 121.353 121.223 0.006 0.000 2.093 92 L HA -0.154 4.192 4.340 0.010 0.000 0.208 92 L C 2.287 179.326 176.870 0.282 0.000 1.085 92 L CA 1.310 56.213 54.840 0.104 0.000 0.755 92 L CB -0.722 41.132 42.059 -0.342 0.000 0.904 92 L HN 0.225 nan 8.230 nan 0.000 0.435 93 T N -0.157 114.484 114.554 0.145 0.000 2.674 93 T HA -0.205 4.151 4.350 0.010 0.000 0.265 93 T C 1.880 176.701 174.700 0.202 0.000 1.039 93 T CA 1.365 63.620 62.100 0.259 0.000 1.150 93 T CB -0.111 68.826 68.868 0.114 0.000 0.864 93 T HN 0.276 nan 8.240 nan 0.000 0.427 94 K N 0.712 121.175 120.400 0.105 0.000 2.280 94 K HA -0.013 4.313 4.320 0.010 0.000 0.202 94 K C 2.271 178.897 176.600 0.045 0.000 1.047 94 K CA 0.799 57.124 56.287 0.063 0.000 0.942 94 K CB -0.020 32.497 32.500 0.028 0.000 0.739 94 K HN 0.209 nan 8.250 nan 0.000 0.457 95 K N -0.119 120.323 120.400 0.070 0.000 2.361 95 K HA -0.022 4.304 4.320 0.010 0.000 0.196 95 K C -0.420 175.975 176.600 -0.342 0.000 1.039 95 K CA 0.650 56.872 56.287 -0.108 0.000 1.001 95 K CB 0.487 32.956 32.500 -0.052 0.000 0.795 95 K HN 0.053 nan 8.250 nan 0.000 0.495 96 Y N 0.113 120.537 120.300 0.206 0.000 2.516 96 Y HA 0.226 4.782 4.550 0.011 0.000 0.329 96 Y C -2.193 173.788 175.900 0.134 0.000 1.095 96 Y CA -1.858 56.360 58.100 0.198 0.000 1.213 96 Y CB 1.508 40.162 38.460 0.323 0.000 1.109 96 Y HN 0.039 nan 8.280 nan 0.000 0.630 97 P HA -0.088 nan 4.420 nan 0.000 0.242 97 P C 0.373 177.706 177.300 0.056 0.000 1.197 97 P CA 1.148 64.311 63.100 0.105 0.000 0.765 97 P CB 0.431 32.170 31.700 0.064 0.000 0.936 98 D N -0.907 119.527 120.400 0.057 0.000 2.354 98 D HA 0.025 4.671 4.640 0.010 0.000 0.209 98 D C 0.592 176.855 176.300 -0.061 0.000 1.015 98 D CA 0.038 54.045 54.000 0.012 0.000 0.867 98 D CB -0.042 40.781 40.800 0.038 0.000 0.933 98 D HN 0.025 nan 8.370 nan 0.000 0.520 99 V N 1.224 121.057 119.914 -0.136 0.000 2.612 99 V HA 0.245 4.371 4.120 0.010 0.000 0.301 99 V C -0.218 175.588 176.094 -0.480 0.000 1.046 99 V CA -0.838 61.218 62.300 -0.407 0.000 0.946 99 V CB 1.683 33.025 31.823 -0.802 0.000 1.003 99 V HN 0.168 nan 8.190 nan 0.000 0.459 100 Q N 2.944 122.473 119.800 -0.453 0.000 2.413 100 Q HA 0.582 4.928 4.340 0.010 0.000 0.258 100 Q C -1.279 174.469 176.000 -0.419 0.000 1.037 100 Q CA -0.406 55.196 55.803 -0.335 0.000 0.764 100 Q CB 0.859 29.478 28.738 -0.198 0.000 1.217 100 Q HN 0.480 nan 8.270 nan 0.000 0.490 101 F N 1.711 121.550 119.950 -0.186 0.000 2.459 101 F HA 0.229 4.760 4.527 0.008 0.000 0.346 101 F C 0.821 176.463 175.800 -0.264 0.000 1.128 101 F CA -0.108 57.793 58.000 -0.165 0.000 1.268 101 F CB 0.771 39.699 39.000 -0.119 0.000 1.161 101 F HN 0.508 nan 8.300 nan 0.000 0.583 102 H N 3.222 122.346 119.070 0.089 0.000 2.792 102 H HA 0.151 4.713 4.556 0.011 0.000 0.298 102 H C -1.086 174.272 175.328 0.049 0.000 1.042 102 H CA -0.720 55.353 56.048 0.042 0.000 1.300 102 H CB 0.967 30.729 29.762 -0.001 0.000 1.431 102 H HN 0.446 nan 8.280 nan 0.000 0.496 103 F N 4.024 123.933 119.950 -0.068 0.000 2.466 103 F HA 0.193 4.727 4.527 0.011 0.000 0.363 103 F C 0.248 176.075 175.800 0.045 0.000 1.109 103 F CA -0.475 57.473 58.000 -0.087 0.000 1.161 103 F CB 0.158 38.948 39.000 -0.349 0.000 1.117 103 F HN 0.388 nan 8.300 nan 0.000 0.539 104 I N 7.942 128.410 120.570 -0.171 0.000 2.325 104 I HA 0.293 4.469 4.170 0.010 0.000 0.291 104 I C -0.409 175.727 176.117 0.032 0.000 1.019 104 I CA -0.642 60.648 61.300 -0.017 0.000 1.302 104 I CB 0.687 38.648 38.000 -0.065 0.000 1.401 104 I HN 0.404 nan 8.210 nan 0.000 0.485 105 I N 2.710 123.394 120.570 0.189 0.000 2.934 105 I HA 0.787 4.963 4.170 0.010 0.000 0.306 105 I C 0.290 176.520 176.117 0.188 0.000 1.110 105 I CA -0.675 60.764 61.300 0.232 0.000 1.019 105 I CB 1.421 39.648 38.000 0.378 0.000 1.227 105 I HN 0.452 nan 8.210 nan 0.000 0.434 106 G N 1.610 110.523 108.800 0.188 0.000 2.398 106 G HA2 0.396 4.362 3.960 0.010 0.000 0.246 106 G HA3 0.396 4.362 3.960 0.010 0.000 0.246 106 G C 0.868 175.870 174.900 0.170 0.000 1.289 106 G CA -0.131 45.069 45.100 0.166 0.000 0.869 106 G HN 1.190 nan 8.290 nan 0.000 0.543 107 G N 1.156 110.061 108.800 0.176 0.000 2.475 107 G HA2 -0.227 3.739 3.960 0.010 0.000 0.220 107 G HA3 -0.227 3.739 3.960 0.010 0.000 0.220 107 G C 1.190 176.209 174.900 0.199 0.000 1.125 107 G CA 1.171 46.399 45.100 0.213 0.000 0.755 107 G HN 0.595 nan 8.290 nan 0.000 0.565 108 D N 0.219 120.718 120.400 0.165 0.000 2.312 108 D HA -0.002 4.644 4.640 0.010 0.000 0.211 108 D C 2.407 178.797 176.300 0.149 0.000 0.964 108 D CA 0.558 54.634 54.000 0.127 0.000 0.877 108 D CB -0.051 40.815 40.800 0.111 0.000 0.924 108 D HN 0.389 nan 8.370 nan 0.000 0.515 109 M N -0.252 119.471 119.600 0.205 0.000 2.447 109 M HA -0.035 4.450 4.480 0.010 0.000 0.264 109 M C 2.179 178.572 176.300 0.154 0.000 1.095 109 M CA 0.195 55.691 55.300 0.327 0.000 1.125 109 M CB 0.288 33.102 32.600 0.357 0.000 1.389 109 M HN -0.181 nan 8.290 nan 0.000 0.459 110 V N 1.985 121.911 119.914 0.020 0.000 2.317 110 V HA -0.320 3.806 4.120 0.010 0.000 0.251 110 V C 2.411 178.404 176.094 -0.168 0.000 1.065 110 V CA 2.541 64.781 62.300 -0.100 0.000 1.049 110 V CB -1.035 30.747 31.823 -0.069 0.000 0.651 110 V HN 0.645 nan 8.190 nan 0.000 0.450 111 E N -0.533 119.511 120.200 -0.259 0.000 2.204 111 E HA -0.245 4.110 4.350 0.010 0.000 0.195 111 E C 1.787 178.220 176.600 -0.277 0.000 0.990 111 E CA 1.677 57.884 56.400 -0.322 0.000 0.821 111 E CB -0.495 28.953 29.700 -0.420 0.000 0.750 111 E HN 0.766 nan 8.360 nan 0.000 0.477 112 Y N 0.856 121.190 120.300 0.057 0.000 2.529 112 Y HA 0.152 4.708 4.550 0.009 0.000 0.290 112 Y C 1.894 177.851 175.900 0.094 0.000 1.177 112 Y CA -0.266 57.910 58.100 0.126 0.000 1.305 112 Y CB 0.044 38.639 38.460 0.224 0.000 1.047 112 Y HN 0.010 nan 8.280 nan 0.000 0.522 113 L N 0.607 121.796 121.223 -0.057 0.000 2.042 113 L HA -0.172 4.174 4.340 0.010 0.000 0.210 113 L C -0.505 176.329 176.870 -0.059 0.000 1.076 113 L CA 1.247 55.841 54.840 -0.410 0.000 0.749 113 L CB -1.477 40.269 42.059 -0.521 0.000 0.893 113 L HN 0.193 nan 8.230 nan 0.000 0.432 114 P HA -0.175 nan 4.420 nan 0.000 0.221 114 P C 0.726 178.150 177.300 0.206 0.000 1.145 114 P CA 1.361 64.611 63.100 0.249 0.000 0.795 114 P CB -0.012 31.787 31.700 0.165 0.000 0.775 115 K N -2.647 117.915 120.400 0.270 0.000 2.437 115 K HA 0.041 4.366 4.320 0.010 0.000 0.198 115 K C -0.119 176.705 176.600 0.374 0.000 1.024 115 K CA -0.252 56.202 56.287 0.279 0.000 1.148 115 K CB -0.019 32.641 32.500 0.267 0.000 0.860 115 K HN 0.118 nan 8.250 nan 0.000 0.515 116 W N 1.152 122.493 121.300 0.069 0.000 2.238 116 W HA 0.075 4.740 4.660 0.008 0.000 0.321 116 W C 0.434 176.969 176.519 0.027 0.000 1.293 116 W CA -1.314 56.078 57.345 0.078 0.000 1.204 116 W CB -0.084 29.413 29.460 0.062 0.000 1.167 116 W HN 0.053 nan 8.180 nan 0.000 0.553 117 Y N 5.552 125.876 120.300 0.041 0.000 2.745 117 Y HA -0.096 4.459 4.550 0.009 0.000 0.335 117 Y C 1.094 176.921 175.900 -0.123 0.000 1.212 117 Y CA 0.562 58.541 58.100 -0.202 0.000 1.535 117 Y CB -0.174 37.854 38.460 -0.720 0.000 1.220 117 Y HN 0.604 nan 8.280 nan 0.000 0.531 118 N N 4.604 122.857 118.700 -0.745 0.000 2.725 118 N HA -0.329 4.417 4.740 0.010 0.000 0.249 118 N C 1.155 176.436 175.510 -0.381 0.000 1.103 118 N CA 1.124 53.699 53.050 -0.793 0.000 0.707 118 N CB -1.214 36.378 38.487 -1.492 0.000 1.043 118 N HN 0.931 nan 8.380 nan 0.000 0.553 119 I N 0.220 120.700 120.570 -0.151 0.000 2.423 119 I HA -0.279 3.897 4.170 0.010 0.000 0.254 119 I C 1.671 177.692 176.117 -0.160 0.000 1.151 119 I CA 1.626 62.875 61.300 -0.085 0.000 1.421 119 I CB 0.238 38.142 38.000 -0.160 0.000 1.079 119 I HN 0.153 nan 8.210 nan 0.000 0.431 120 E N 1.029 121.133 120.200 -0.161 0.000 2.072 120 E HA -0.166 4.190 4.350 0.010 0.000 0.191 120 E C 2.201 178.749 176.600 -0.086 0.000 0.985 120 E CA 1.527 57.863 56.400 -0.108 0.000 0.801 120 E CB -0.338 29.315 29.700 -0.079 0.000 0.750 120 E HN 0.601 nan 8.360 nan 0.000 0.452 121 A N 0.529 123.259 122.820 -0.150 0.000 1.929 121 A HA -0.086 4.240 4.320 0.010 0.000 0.216 121 A C 2.107 179.762 177.584 0.118 0.000 1.176 121 A CA 0.893 52.889 52.037 -0.067 0.000 0.628 121 A CB -0.535 18.290 19.000 -0.292 0.000 0.816 121 A HN 0.255 nan 8.150 nan 0.000 0.444 122 L N -0.061 121.243 121.223 0.135 0.000 2.083 122 L HA -0.086 4.260 4.340 0.010 0.000 0.209 122 L C 2.145 179.065 176.870 0.083 0.000 1.083 122 L CA 1.526 56.487 54.840 0.201 0.000 0.752 122 L CB -0.513 41.683 42.059 0.229 0.000 0.899 122 L HN 0.398 nan 8.230 nan 0.000 0.433 123 L N -0.739 120.523 121.223 0.064 0.000 2.187 123 L HA -0.204 4.142 4.340 0.010 0.000 0.213 123 L C 1.721 178.615 176.870 0.041 0.000 1.100 123 L CA 1.066 55.946 54.840 0.066 0.000 0.765 123 L CB -0.618 41.447 42.059 0.010 0.000 0.904 123 L HN 0.314 nan 8.230 nan 0.000 0.437 124 D N -0.724 119.700 120.400 0.040 0.000 2.354 124 D HA 0.030 4.676 4.640 0.010 0.000 0.209 124 D C 2.228 178.546 176.300 0.031 0.000 1.015 124 D CA 0.626 54.646 54.000 0.034 0.000 0.867 124 D CB 0.461 41.285 40.800 0.040 0.000 0.933 124 D HN 0.330 nan 8.370 nan 0.000 0.520 125 L N -0.320 120.922 121.223 0.032 0.000 2.168 125 L HA 0.126 4.472 4.340 0.010 0.000 0.203 125 L C 1.060 177.935 176.870 0.008 0.000 1.078 125 L CA 0.424 55.276 54.840 0.020 0.000 0.780 125 L CB 0.360 42.413 42.059 -0.010 0.000 0.939 125 L HN -0.173 nan 8.230 nan 0.000 0.451 126 V N -1.247 118.636 119.914 -0.050 0.000 3.155 126 V HA 0.397 4.523 4.120 0.010 0.000 0.313 126 V C -0.643 175.363 176.094 -0.146 0.000 1.162 126 V CA -0.503 61.742 62.300 -0.092 0.000 1.048 126 V CB 2.440 34.163 31.823 -0.166 0.000 1.092 126 V HN 0.162 nan 8.190 nan 0.000 0.447 127 T N 2.294 116.732 114.554 -0.194 0.000 2.791 127 T HA 0.536 4.892 4.350 0.010 0.000 0.288 127 T C -0.795 173.878 174.700 -0.044 0.000 0.999 127 T CA -0.243 61.779 62.100 -0.130 0.000 0.952 127 T CB -0.002 68.734 68.868 -0.220 0.000 0.938 127 T HN 0.280 nan 8.240 nan 0.000 0.444 128 F N 3.817 123.798 119.950 0.052 0.000 2.518 128 F HA 0.451 4.984 4.527 0.010 0.000 0.359 128 F C 0.442 176.304 175.800 0.103 0.000 1.118 128 F CA 0.030 58.084 58.000 0.090 0.000 1.287 128 F CB 0.990 39.992 39.000 0.005 0.000 1.132 128 F HN 0.283 nan 8.300 nan 0.000 0.587 129 V N 2.791 122.908 119.914 0.339 0.000 2.443 129 V HA 0.562 4.688 4.120 0.010 0.000 0.293 129 V C 0.131 176.347 176.094 0.204 0.000 1.021 129 V CA -0.879 61.556 62.300 0.225 0.000 0.848 129 V CB 1.505 33.435 31.823 0.178 0.000 0.998 129 V HN 0.889 nan 8.190 nan 0.000 0.424 130 G N 3.344 112.233 108.800 0.149 0.000 2.335 130 G HA2 0.574 4.540 3.960 0.010 0.000 0.316 130 G HA3 0.574 4.540 3.960 0.010 0.000 0.316 130 G C -0.906 174.061 174.900 0.112 0.000 1.129 130 G CA -0.420 44.753 45.100 0.122 0.000 0.899 130 G HN 0.508 nan 8.290 nan 0.000 0.448 131 V N 1.591 121.583 119.914 0.129 0.000 2.394 131 V HA 0.774 4.900 4.120 0.010 0.000 0.282 131 V C 0.413 176.602 176.094 0.158 0.000 1.031 131 V CA -0.015 62.363 62.300 0.130 0.000 0.881 131 V CB 0.932 32.832 31.823 0.128 0.000 0.982 131 V HN 1.141 nan 8.190 nan 0.000 0.451 132 A N 5.391 128.309 122.820 0.164 0.000 2.594 132 A HA 0.801 5.127 4.320 0.010 0.000 0.291 132 A C -0.519 177.176 177.584 0.184 0.000 1.105 132 A CA -0.997 51.182 52.037 0.236 0.000 0.694 132 A CB 1.331 20.585 19.000 0.423 0.000 1.291 132 A HN 0.740 nan 8.150 nan 0.000 0.410 133 R N 0.503 121.109 120.500 0.176 0.000 2.679 133 R HA 0.339 4.685 4.340 0.010 0.000 0.268 133 R C -2.426 173.954 176.300 0.133 0.000 1.044 133 R CA -1.002 55.165 56.100 0.113 0.000 1.105 133 R CB -0.123 30.211 30.300 0.057 0.000 0.989 133 R HN 0.406 nan 8.270 nan 0.000 0.447 134 P HA -0.080 nan 4.420 nan 0.000 0.265 134 P C 0.635 177.986 177.300 0.085 0.000 1.187 134 P CA 1.171 64.314 63.100 0.072 0.000 0.766 134 P CB 0.686 32.413 31.700 0.044 0.000 0.820 135 G N 1.741 110.584 108.800 0.073 0.000 2.498 135 G HA2 -0.320 3.646 3.960 0.010 0.000 0.229 135 G HA3 -0.320 3.646 3.960 0.010 0.000 0.229 135 G C 0.062 175.025 174.900 0.105 0.000 1.156 135 G CA 0.056 45.198 45.100 0.071 0.000 0.680 135 G HN 0.603 nan 8.290 nan 0.000 0.512 136 Y N 3.460 123.763 120.300 0.006 0.000 2.610 136 Y HA 0.495 5.051 4.550 0.010 0.000 0.332 136 Y C 0.526 176.428 175.900 0.002 0.000 1.201 136 Y CA -0.030 58.072 58.100 0.004 0.000 1.465 136 Y CB 0.461 38.926 38.460 0.008 0.000 1.283 136 Y HN 0.354 nan 8.280 nan 0.000 0.563 137 K N 5.946 126.053 120.400 -0.489 0.000 2.118 137 K HA 0.492 4.818 4.320 0.010 0.000 0.254 137 K C -1.172 174.913 176.600 -0.858 0.000 0.961 137 K CA -0.486 55.503 56.287 -0.498 0.000 0.876 137 K CB 1.101 33.461 32.500 -0.233 0.000 1.077 137 K HN 0.674 nan 8.250 nan 0.000 0.440 138 L N 3.547 124.464 121.223 -0.510 0.000 2.360 138 L HA 0.352 4.698 4.340 0.010 0.000 0.265 138 L C -0.338 176.396 176.870 -0.228 0.000 1.066 138 L CA -0.568 54.031 54.840 -0.401 0.000 0.929 138 L CB 0.378 42.291 42.059 -0.243 0.000 1.306 138 L HN 0.391 nan 8.230 nan 0.000 0.434 139 R N 1.688 122.068 120.500 -0.199 0.000 2.458 139 R HA 0.310 4.656 4.340 0.010 0.000 0.303 139 R C 0.100 176.320 176.300 -0.135 0.000 1.013 139 R CA 0.323 56.341 56.100 -0.136 0.000 1.026 139 R CB 0.630 30.871 30.300 -0.098 0.000 0.948 139 R HN 0.386 nan 8.270 nan 0.000 0.417 140 T N 1.859 116.326 114.554 -0.145 0.000 2.907 140 T HA 0.219 4.575 4.350 0.010 0.000 0.344 140 T C -2.193 172.368 174.700 -0.230 0.000 1.675 140 T CA -1.145 60.847 62.100 -0.181 0.000 1.076 140 T CB 1.367 70.151 68.868 -0.139 0.000 1.483 140 T HN 0.479 nan 8.240 nan 0.000 0.487 141 P HA 0.209 nan 4.420 nan 0.000 0.249 141 P C -0.365 176.651 177.300 -0.474 0.000 1.229 141 P CA 0.137 62.964 63.100 -0.455 0.000 0.788 141 P CB 0.008 31.359 31.700 -0.582 0.000 1.072 142 Y N 0.754 120.984 120.300 -0.116 0.000 2.419 142 Y HA 0.414 4.971 4.550 0.010 0.000 0.328 142 Y C -1.891 173.962 175.900 -0.079 0.000 1.162 142 Y CA -3.160 54.874 58.100 -0.109 0.000 1.174 142 Y CB 0.452 38.804 38.460 -0.180 0.000 1.228 142 Y HN -0.241 nan 8.280 nan 0.000 0.473 143 P HA 0.195 nan 4.420 nan 0.000 0.263 143 P C -0.896 176.462 177.300 0.097 0.000 1.601 143 P CA 0.468 63.617 63.100 0.082 0.000 1.161 143 P CB -0.137 31.609 31.700 0.078 0.000 1.730 144 I N 1.247 121.859 120.570 0.071 0.000 2.525 144 I HA 0.256 4.432 4.170 0.010 0.000 0.301 144 I C 0.539 176.702 176.117 0.077 0.000 0.992 144 I CA -0.463 60.891 61.300 0.091 0.000 1.162 144 I CB 1.849 39.874 38.000 0.043 0.000 1.332 144 I HN 0.020 nan 8.210 nan 0.000 0.458 145 T N 3.435 118.055 114.554 0.110 0.000 2.743 145 T HA 0.296 4.652 4.350 0.010 0.000 0.293 145 T C 0.113 174.860 174.700 0.078 0.000 0.945 145 T CA -0.521 61.633 62.100 0.090 0.000 1.030 145 T CB 0.533 69.474 68.868 0.121 0.000 0.912 145 T HN 0.721 nan 8.240 nan 0.000 0.483 146 T N 0.466 115.046 114.554 0.044 0.000 2.902 146 T HA 0.718 5.074 4.350 0.010 0.000 0.283 146 T C -0.445 174.281 174.700 0.043 0.000 1.009 146 T CA -0.726 61.395 62.100 0.035 0.000 1.051 146 T CB 1.101 69.965 68.868 -0.007 0.000 0.999 146 T HN 0.266 nan 8.240 nan 0.000 0.474 147 V N 2.861 122.809 119.914 0.057 0.000 2.569 147 V HA 0.347 4.473 4.120 0.010 0.000 0.301 147 V C -0.101 176.034 176.094 0.069 0.000 1.044 147 V CA -0.942 61.394 62.300 0.059 0.000 0.874 147 V CB 1.738 33.602 31.823 0.068 0.000 1.002 147 V HN 0.979 nan 8.190 nan 0.000 0.424 148 E N 5.406 125.642 120.200 0.060 0.000 2.290 148 E HA 0.544 4.900 4.350 0.010 0.000 0.277 148 E C -0.919 175.724 176.600 0.071 0.000 1.035 148 E CA 0.011 56.451 56.400 0.068 0.000 0.873 148 E CB 1.637 31.368 29.700 0.052 0.000 1.029 148 E HN 0.479 nan 8.360 nan 0.000 0.419 149 I N 3.577 124.196 120.570 0.082 0.000 2.802 149 I HA 0.207 4.383 4.170 0.010 0.000 0.298 149 I C -2.386 173.773 176.117 0.070 0.000 1.176 149 I CA -2.475 58.873 61.300 0.081 0.000 1.025 149 I CB 3.002 41.065 38.000 0.105 0.000 1.243 149 I HN 0.261 nan 8.210 nan 0.000 0.424 150 P HA 0.083 nan 4.420 nan 0.000 0.252 150 P C -0.389 176.941 177.300 0.051 0.000 1.727 150 P CA -0.080 63.036 63.100 0.026 0.000 1.134 150 P CB -0.046 31.648 31.700 -0.011 0.000 1.876 151 E N 3.495 123.744 120.200 0.082 0.000 2.558 151 E HA -0.053 4.303 4.350 0.010 0.000 0.255 151 E C -1.221 175.489 176.600 0.183 0.000 0.968 151 E CA -0.099 56.378 56.400 0.128 0.000 0.939 151 E CB 0.141 29.906 29.700 0.107 0.000 0.921 151 E HN 0.346 nan 8.360 nan 0.000 0.477 152 F N 4.113 124.088 119.950 0.042 0.000 2.313 152 F HA 0.413 4.946 4.527 0.010 0.000 0.369 152 F C 0.489 176.289 175.800 -0.000 0.000 1.109 152 F CA -1.100 56.918 58.000 0.029 0.000 1.132 152 F CB 0.755 39.793 39.000 0.065 0.000 1.291 152 F HN 0.627 nan 8.300 nan 0.000 0.496 153 A N 6.104 129.072 122.820 0.247 0.000 2.305 153 A HA 0.174 4.500 4.320 0.010 0.000 0.236 153 A C 0.064 177.557 177.584 -0.152 0.000 1.392 153 A CA 0.118 52.174 52.037 0.031 0.000 1.205 153 A CB -0.850 18.177 19.000 0.045 0.000 0.881 153 A HN 0.462 nan 8.150 nan 0.000 0.558 154 V N 0.863 120.523 119.914 -0.423 0.000 2.644 154 V HA 0.686 4.812 4.120 0.010 0.000 0.295 154 V C 0.223 175.892 176.094 -0.708 0.000 1.053 154 V CA 0.340 62.248 62.300 -0.654 0.000 0.987 154 V CB 1.764 32.931 31.823 -1.093 0.000 1.006 154 V HN 0.757 nan 8.190 nan 0.000 0.472 155 S N 3.286 118.643 115.700 -0.572 0.000 2.595 155 S HA 0.437 4.913 4.470 0.010 0.000 0.281 155 S C 0.659 175.123 174.600 -0.227 0.000 1.117 155 S CA 0.015 57.997 58.200 -0.364 0.000 0.873 155 S CB 1.700 64.813 63.200 -0.145 0.000 1.108 155 S HN 0.730 nan 8.310 nan 0.000 0.477 156 S N 1.643 117.378 115.700 0.059 0.000 2.370 156 S HA -0.139 4.337 4.470 0.010 0.000 0.226 156 S C 2.183 176.757 174.600 -0.043 0.000 1.033 156 S CA 1.906 60.167 58.200 0.102 0.000 1.011 156 S CB -0.729 62.550 63.200 0.131 0.000 0.852 156 S HN 0.977 nan 8.310 nan 0.000 0.457 157 S N 1.973 117.643 115.700 -0.048 0.000 2.383 157 S HA 0.023 4.499 4.470 0.010 0.000 0.227 157 S C 1.842 176.390 174.600 -0.086 0.000 1.026 157 S CA 0.833 58.994 58.200 -0.066 0.000 0.981 157 S CB -0.695 62.480 63.200 -0.043 0.000 0.818 157 S HN 0.499 nan 8.310 nan 0.000 0.472 158 L N 0.695 121.858 121.223 -0.101 0.000 2.131 158 L HA 0.036 4.381 4.340 0.010 0.000 0.210 158 L C 2.293 179.091 176.870 -0.120 0.000 1.092 158 L CA 1.194 55.969 54.840 -0.108 0.000 0.759 158 L CB -0.285 41.693 42.059 -0.135 0.000 0.903 158 L HN 0.329 nan 8.230 nan 0.000 0.435 159 L N -0.582 120.562 121.223 -0.132 0.000 2.044 159 L HA -0.163 4.183 4.340 0.010 0.000 0.205 159 L C 2.826 179.637 176.870 -0.099 0.000 1.075 159 L CA 1.127 55.902 54.840 -0.108 0.000 0.747 159 L CB -0.585 41.449 42.059 -0.042 0.000 0.903 159 L HN 0.208 nan 8.230 nan 0.000 0.435 160 R N 0.020 120.368 120.500 -0.253 0.000 2.139 160 R HA -0.254 4.092 4.340 0.010 0.000 0.243 160 R C 2.149 178.401 176.300 -0.079 0.000 1.145 160 R CA 1.782 57.643 56.100 -0.398 0.000 0.976 160 R CB -0.304 29.784 30.300 -0.354 0.000 0.866 160 R HN 0.452 nan 8.270 nan 0.000 0.449 161 E N 0.209 120.371 120.200 -0.064 0.000 2.107 161 E HA -0.124 4.232 4.350 0.010 0.000 0.191 161 E C 2.019 178.605 176.600 -0.024 0.000 0.982 161 E CA 0.594 56.979 56.400 -0.024 0.000 0.809 161 E CB 0.246 29.924 29.700 -0.037 0.000 0.756 161 E HN 0.122 nan 8.360 nan 0.000 0.459 162 R N -0.257 120.197 120.500 -0.077 0.000 2.073 162 R HA -0.142 4.204 4.340 0.010 0.000 0.234 162 R C 2.141 178.370 176.300 -0.119 0.000 1.134 162 R CA 1.291 57.311 56.100 -0.134 0.000 0.952 162 R CB -0.923 29.229 30.300 -0.247 0.000 0.850 162 R HN 0.396 nan 8.270 nan 0.000 0.433 163 Y N 1.040 121.336 120.300 -0.006 0.000 2.274 163 Y HA -0.157 4.398 4.550 0.010 0.000 0.290 163 Y C 2.639 178.579 175.900 0.066 0.000 1.145 163 Y CA 1.258 59.390 58.100 0.053 0.000 1.203 163 Y CB 0.009 38.549 38.460 0.133 0.000 0.984 163 Y HN -0.025 nan 8.280 nan 0.000 0.533 164 K N 0.643 121.162 120.400 0.199 0.000 2.044 164 K HA -0.124 4.202 4.320 0.010 0.000 0.204 164 K C 0.925 177.574 176.600 0.082 0.000 1.049 164 K CA 1.299 57.670 56.287 0.141 0.000 0.945 164 K CB -0.031 32.537 32.500 0.113 0.000 0.724 164 K HN 0.373 nan 8.250 nan 0.000 0.440 165 E N 0.690 120.919 120.200 0.049 0.000 2.403 165 E HA -0.011 4.344 4.350 0.010 0.000 0.187 165 E C -0.504 176.105 176.600 0.014 0.000 1.073 165 E CA -0.067 56.348 56.400 0.025 0.000 0.888 165 E CB 0.270 29.975 29.700 0.008 0.000 1.035 165 E HN 0.025 nan 8.360 nan 0.000 0.471 166 K N 0.883 121.300 120.400 0.027 0.000 3.012 166 K HA -0.227 4.099 4.320 0.010 0.000 0.259 166 K C -0.659 175.923 176.600 -0.030 0.000 0.989 166 K CA 0.746 57.041 56.287 0.013 0.000 0.728 166 K CB -1.332 31.183 32.500 0.025 0.000 1.260 166 K HN 0.157 nan 8.250 nan 0.000 0.480 167 K N -0.255 120.107 120.400 -0.063 0.000 2.098 167 K HA 0.258 4.584 4.320 0.010 0.000 0.244 167 K C 0.688 177.211 176.600 -0.128 0.000 1.014 167 K CA -0.472 55.769 56.287 -0.077 0.000 0.917 167 K CB 0.833 33.290 32.500 -0.071 0.000 1.072 167 K HN 0.095 nan 8.250 nan 0.000 0.477 168 T N -0.490 114.005 114.554 -0.099 0.000 2.932 168 T HA 0.000 4.356 4.350 0.010 0.000 0.312 168 T C 0.424 175.028 174.700 -0.160 0.000 1.071 168 T CA -0.203 61.831 62.100 -0.110 0.000 1.128 168 T CB 0.085 68.918 68.868 -0.059 0.000 0.984 168 T HN 0.627 nan 8.240 nan 0.000 0.549 169 C N 3.663 122.854 119.300 -0.183 0.000 3.642 169 C HA 0.406 4.872 4.460 0.010 0.000 0.305 169 C C 0.852 175.794 174.990 -0.079 0.000 1.492 169 C CA -0.624 58.283 59.018 -0.186 0.000 1.809 169 C CB -0.912 26.616 27.740 -0.352 0.000 2.639 169 C HN 0.913 nan 8.230 nan 0.000 0.672 170 K N 0.653 120.983 120.400 -0.117 0.000 2.569 170 K HA -0.053 4.273 4.320 0.010 0.000 0.280 170 K C 0.199 176.729 176.600 -0.116 0.000 0.984 170 K CA 0.914 57.044 56.287 -0.261 0.000 1.064 170 K CB -0.056 32.173 32.500 -0.451 0.000 0.866 170 K HN 0.557 nan 8.250 nan 0.000 0.492 171 Y N 0.013 120.434 120.300 0.201 0.000 4.899 171 Y HA -0.382 4.174 4.550 0.010 0.000 0.241 171 Y C 0.893 177.089 175.900 0.493 0.000 0.976 171 Y CA 0.748 59.023 58.100 0.292 0.000 1.952 171 Y CB -1.635 36.936 38.460 0.186 0.000 1.496 171 Y HN 0.529 nan 8.280 nan 0.000 0.545 172 L N 0.052 121.527 121.223 0.421 0.000 2.209 172 L HA 0.108 4.454 4.340 0.010 0.000 0.207 172 L C 0.910 177.912 176.870 0.220 0.000 1.094 172 L CA 1.151 56.141 54.840 0.250 0.000 0.790 172 L CB -0.021 42.050 42.059 0.021 0.000 0.932 172 L HN 0.347 nan 8.230 nan 0.000 0.447 173 L N -5.151 116.175 121.223 0.172 0.000 2.469 173 L HA 0.654 5.000 4.340 0.010 0.000 0.256 173 L C -2.899 173.797 176.870 -0.291 0.000 1.006 173 L CA -2.140 52.605 54.840 -0.159 0.000 0.832 173 L CB 1.294 43.357 42.059 0.007 0.000 1.421 173 L HN -0.343 nan 8.230 nan 0.000 0.410 174 P HA 0.002 nan 4.420 nan 0.000 0.267 174 P C 0.006 177.309 177.300 0.006 0.000 1.201 174 P CA 0.130 63.074 63.100 -0.261 0.000 0.775 174 P CB 0.544 32.098 31.700 -0.245 0.000 0.854 175 E N 2.668 122.927 120.200 0.097 0.000 2.012 175 E HA -0.270 4.086 4.350 0.010 0.000 0.197 175 E C 1.247 177.890 176.600 0.072 0.000 1.007 175 E CA 1.347 57.805 56.400 0.095 0.000 0.816 175 E CB -0.679 29.083 29.700 0.103 0.000 0.762 175 E HN 0.332 nan 8.360 nan 0.000 0.451 176 K N 0.648 121.080 120.400 0.054 0.000 2.074 176 K HA -0.150 4.176 4.320 0.010 0.000 0.209 176 K C 2.281 178.913 176.600 0.053 0.000 1.048 176 K CA 1.656 57.970 56.287 0.044 0.000 0.926 176 K CB -0.256 32.252 32.500 0.014 0.000 0.713 176 K HN 0.039 nan 8.250 nan 0.000 0.444 177 V N 1.658 121.588 119.914 0.026 0.000 2.427 177 V HA -0.248 3.878 4.120 0.010 0.000 0.248 177 V C 2.217 178.379 176.094 0.112 0.000 1.051 177 V CA 1.662 63.986 62.300 0.040 0.000 1.048 177 V CB -0.462 31.359 31.823 -0.002 0.000 0.666 177 V HN 0.351 nan 8.190 nan 0.000 0.456 178 Q N -0.578 119.293 119.800 0.119 0.000 2.119 178 Q HA -0.140 4.206 4.340 0.010 0.000 0.201 178 Q C 2.385 178.456 176.000 0.118 0.000 0.972 178 Q CA 1.562 57.462 55.803 0.162 0.000 0.847 178 Q CB -0.284 28.565 28.738 0.184 0.000 0.903 178 Q HN 0.532 nan 8.270 nan 0.000 0.433 179 V N 0.257 120.234 119.914 0.104 0.000 2.332 179 V HA -0.296 3.830 4.120 0.010 0.000 0.248 179 V C 1.919 178.060 176.094 0.079 0.000 1.055 179 V CA 2.002 64.350 62.300 0.081 0.000 1.038 179 V CB -0.634 31.235 31.823 0.077 0.000 0.651 179 V HN 0.392 nan 8.190 nan 0.000 0.450 180 Y N 0.102 120.387 120.300 -0.025 0.000 2.242 180 Y HA -0.165 4.391 4.550 0.010 0.000 0.291 180 Y C 2.244 178.094 175.900 -0.083 0.000 1.137 180 Y CA 1.580 59.650 58.100 -0.050 0.000 1.181 180 Y CB -0.069 38.361 38.460 -0.050 0.000 0.989 180 Y HN 0.172 nan 8.280 nan 0.000 0.527 181 I N -0.093 120.507 120.570 0.051 0.000 2.202 181 I HA -0.259 3.917 4.170 0.010 0.000 0.242 181 I C 2.203 178.205 176.117 -0.191 0.000 1.091 181 I CA 1.295 62.518 61.300 -0.129 0.000 1.368 181 I CB -0.397 37.469 38.000 -0.222 0.000 1.058 181 I HN 0.238 nan 8.210 nan 0.000 0.410 182 E N 1.135 121.281 120.200 -0.090 0.000 2.058 182 E HA -0.218 4.137 4.350 0.010 0.000 0.194 182 E C 2.223 178.766 176.600 -0.094 0.000 0.997 182 E CA 1.273 57.643 56.400 -0.049 0.000 0.801 182 E CB -0.365 29.346 29.700 0.018 0.000 0.746 182 E HN 0.525 nan 8.360 nan 0.000 0.450 183 R N 0.890 121.314 120.500 -0.127 0.000 2.109 183 R HA -0.118 4.228 4.340 0.010 0.000 0.227 183 R C 1.972 178.149 176.300 -0.205 0.000 1.132 183 R CA 1.794 57.800 56.100 -0.157 0.000 0.907 183 R CB -0.555 29.631 30.300 -0.191 0.000 0.825 183 R HN 0.172 nan 8.270 nan 0.000 0.432 184 N N -0.069 118.436 118.700 -0.324 0.000 2.609 184 N HA 0.020 4.766 4.740 0.010 0.000 0.190 184 N C 0.427 175.787 175.510 -0.249 0.000 1.157 184 N CA 0.887 53.746 53.050 -0.318 0.000 0.918 184 N CB 0.110 38.312 38.487 -0.475 0.000 0.978 184 N HN 0.486 nan 8.380 nan 0.000 0.448 185 G N 0.778 109.449 108.800 -0.216 0.000 2.372 185 G HA2 -0.285 3.681 3.960 0.010 0.000 0.297 185 G HA3 -0.285 3.681 3.960 0.010 0.000 0.297 185 G C 0.694 175.444 174.900 -0.250 0.000 1.005 185 G CA 0.133 45.126 45.100 -0.179 0.000 1.173 185 G HN 0.365 nan 8.290 nan 0.000 0.511 186 L N -1.828 119.163 121.223 -0.388 0.000 2.083 186 L HA -0.076 4.270 4.340 0.010 0.000 0.209 186 L C 1.979 178.342 176.870 -0.844 0.000 1.083 186 L CA 1.568 56.005 54.840 -0.671 0.000 0.752 186 L CB -0.177 41.339 42.059 -0.905 0.000 0.899 186 L HN 0.561 nan 8.230 nan 0.000 0.433 187 Y N -1.974 118.254 120.300 -0.120 0.000 2.675 187 Y HA 0.130 4.685 4.550 0.009 0.000 0.248 187 Y C 1.049 176.961 175.900 0.020 0.000 1.161 187 Y CA -0.451 57.631 58.100 -0.031 0.000 1.203 187 Y CB 0.284 38.748 38.460 0.007 0.000 1.262 187 Y HN 0.110 nan 8.280 nan 0.000 0.544 188 E N -0.727 119.510 120.200 0.062 0.000 3.387 188 E HA 0.483 4.838 4.350 0.010 0.000 0.200 188 E C 0.098 176.704 176.600 0.011 0.000 1.248 188 E CA 0.174 56.615 56.400 0.068 0.000 1.240 188 E CB 0.483 30.239 29.700 0.093 0.000 2.409 188 E HN -0.070 nan 8.360 nan 0.000 0.533 189 S N 0.000 115.689 115.700 -0.019 0.000 2.498 189 S HA 0.000 4.476 4.470 0.010 0.000 0.327 189 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 189 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517