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 1q39_1_A DATA FIRST_RESID 4 DATA SEQUENCE PEIRRAADNL EAAIKGKPLT DVWFAFPQLK TYQSQLIGQH VTHVETRGKA DATA SEQUENCE LLTHFSNDLT LYSHNQLYGV WRVVDTGEEX XTTRVLRVKL QTADKTILLY DATA SEQUENCE SASDIEMLRP EQLTTHPFLQ RVGPDVLDPN LTPEVVKERL LSPRFRNRQF DATA SEQUENCE AGLLLDQAFL AGLGNYLRVE ILWQVGLTGN HKAKDLNAAQ LDALAHALLE DATA SEQUENCE IPRFSYATRG QVDENKHHGA LFRFKVFHRD GEPCERCGSI IEKTTLSSRP DATA SEQUENCE FYWCPGCQH 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.363 177.300 0.105 0.000 1.155 4 P CA 0.000 63.162 63.100 0.103 0.000 0.800 4 P CB 0.000 31.749 31.700 0.081 0.000 0.726 5 E N -0.585 119.653 120.200 0.064 0.000 2.749 5 E HA 0.533 4.906 4.350 0.039 0.000 0.157 5 E C 1.224 177.838 176.600 0.024 0.000 0.887 5 E CA 0.755 57.184 56.400 0.048 0.000 1.369 5 E CB -1.117 28.641 29.700 0.097 0.000 1.005 5 E HN 0.417 nan 8.360 nan 0.000 0.469 6 I N 0.488 121.070 120.570 0.020 0.000 2.850 6 I HA 0.279 4.472 4.170 0.039 0.000 0.266 6 I C 1.938 178.054 176.117 -0.002 0.000 1.257 6 I CA 1.592 62.901 61.300 0.014 0.000 1.465 6 I CB -0.761 37.251 38.000 0.020 0.000 1.091 6 I HN 0.318 nan 8.210 nan 0.000 0.467 7 R N 1.375 121.866 120.500 -0.015 0.000 4.154 7 R HA 0.473 4.836 4.340 0.039 0.000 0.186 7 R C 0.835 177.117 176.300 -0.030 0.000 1.750 7 R CA 0.887 56.968 56.100 -0.031 0.000 1.431 7 R CB -0.913 29.358 30.300 -0.048 0.000 1.383 7 R HN 0.574 nan 8.270 nan 0.000 0.788 8 R N 1.154 121.641 120.500 -0.022 0.000 2.492 8 R HA 0.349 4.713 4.340 0.039 0.000 0.219 8 R C 1.858 178.142 176.300 -0.028 0.000 0.886 8 R CA 0.599 56.687 56.100 -0.019 0.000 1.003 8 R CB -0.698 29.601 30.300 -0.001 0.000 1.345 8 R HN 0.489 nan 8.270 nan 0.000 0.631 9 A N 1.235 124.039 122.820 -0.026 0.000 1.933 9 A HA 0.270 4.614 4.320 0.039 0.000 0.218 9 A C 2.674 180.196 177.584 -0.103 0.000 1.175 9 A CA 1.911 53.928 52.037 -0.033 0.000 0.628 9 A CB -0.688 18.314 19.000 0.002 0.000 0.814 9 A HN 1.003 nan 8.150 nan 0.000 0.444 10 A N 0.360 123.115 122.820 -0.108 0.000 1.930 10 A HA -0.134 4.210 4.320 0.039 0.000 0.217 10 A C 1.644 179.150 177.584 -0.131 0.000 1.175 10 A CA 1.858 53.805 52.037 -0.150 0.000 0.627 10 A CB -0.621 18.312 19.000 -0.112 0.000 0.815 10 A HN 0.520 nan 8.150 nan 0.000 0.443 11 D N 0.235 120.584 120.400 -0.085 0.000 2.144 11 D HA -0.125 4.538 4.640 0.039 0.000 0.200 11 D C 1.689 177.946 176.300 -0.072 0.000 0.978 11 D CA 1.115 55.076 54.000 -0.065 0.000 0.833 11 D CB -0.229 40.545 40.800 -0.042 0.000 0.961 11 D HN 0.344 nan 8.370 nan 0.000 0.470 12 N N 0.408 119.063 118.700 -0.074 0.000 2.104 12 N HA -0.097 4.666 4.740 0.039 0.000 0.190 12 N C 1.889 177.337 175.510 -0.104 0.000 1.024 12 N CA 0.715 53.725 53.050 -0.067 0.000 0.853 12 N CB -0.216 38.245 38.487 -0.044 0.000 1.008 12 N HN 0.276 nan 8.380 nan 0.000 0.424 13 L N 1.229 122.342 121.223 -0.183 0.000 2.072 13 L HA -0.072 4.291 4.340 0.039 0.000 0.205 13 L C 2.185 178.947 176.870 -0.180 0.000 1.079 13 L CA 1.026 55.712 54.840 -0.257 0.000 0.752 13 L CB -0.446 41.321 42.059 -0.486 0.000 0.906 13 L HN 0.139 nan 8.230 nan 0.000 0.436 14 E N 0.727 120.839 120.200 -0.147 0.000 2.051 14 E HA -0.201 4.172 4.350 0.039 0.000 0.192 14 E C 2.254 178.819 176.600 -0.058 0.000 0.991 14 E CA 1.196 57.542 56.400 -0.090 0.000 0.799 14 E CB -0.206 29.458 29.700 -0.060 0.000 0.748 14 E HN 0.471 nan 8.360 nan 0.000 0.449 15 A N 0.928 123.715 122.820 -0.055 0.000 2.178 15 A HA -0.037 4.306 4.320 0.039 0.000 0.218 15 A C 2.105 179.671 177.584 -0.031 0.000 1.157 15 A CA 1.549 53.564 52.037 -0.036 0.000 0.689 15 A CB -0.283 18.699 19.000 -0.031 0.000 0.787 15 A HN 0.290 nan 8.150 nan 0.000 0.465 16 A N -0.151 122.643 122.820 -0.043 0.000 1.938 16 A HA 0.353 4.696 4.320 0.039 0.000 0.207 16 A C 1.777 179.349 177.584 -0.021 0.000 1.292 16 A CA 0.983 53.003 52.037 -0.029 0.000 0.700 16 A CB -0.159 18.820 19.000 -0.034 0.000 0.947 16 A HN 0.924 nan 8.150 nan 0.000 0.476 17 I N -3.598 116.953 120.570 -0.032 0.000 4.240 17 I HA 0.339 4.533 4.170 0.039 0.000 0.331 17 I C 0.434 176.560 176.117 0.015 0.000 1.381 17 I CA -0.275 61.022 61.300 -0.005 0.000 1.136 17 I CB 0.133 38.134 38.000 0.001 0.000 1.137 17 I HN -0.004 nan 8.210 nan 0.000 0.411 18 K N 2.501 122.900 120.400 -0.002 0.000 2.451 18 K HA 0.222 4.565 4.320 0.039 0.000 0.280 18 K C 1.248 177.882 176.600 0.057 0.000 1.020 18 K CA 1.405 57.712 56.287 0.032 0.000 1.008 18 K CB 0.314 32.823 32.500 0.015 0.000 0.917 18 K HN 0.525 nan 8.250 nan 0.000 0.478 19 G N 3.547 112.426 108.800 0.132 0.000 2.347 19 G HA2 -0.313 3.670 3.960 0.039 0.000 0.247 19 G HA3 -0.313 3.670 3.960 0.039 0.000 0.247 19 G C -0.354 174.506 174.900 -0.066 0.000 1.037 19 G CA 0.393 45.502 45.100 0.015 0.000 0.622 19 G HN 0.630 nan 8.290 nan 0.000 0.521 20 K N 2.685 123.103 120.400 0.030 0.000 2.322 20 K HA 0.415 4.759 4.320 0.039 0.000 0.283 20 K C -2.251 174.407 176.600 0.096 0.000 1.042 20 K CA -1.288 55.016 56.287 0.028 0.000 0.958 20 K CB 1.140 33.657 32.500 0.029 0.000 0.984 20 K HN 0.193 nan 8.250 nan 0.000 0.473 21 P HA -0.010 nan 4.420 nan 0.000 0.267 21 P C -0.594 176.764 177.300 0.097 0.000 1.205 21 P CA 0.019 63.188 63.100 0.115 0.000 0.765 21 P CB 0.516 32.259 31.700 0.070 0.000 0.828 22 L N 3.720 125.011 121.223 0.114 0.000 2.418 22 L HA 0.069 4.433 4.340 0.039 0.000 0.274 22 L C 1.976 178.875 176.870 0.049 0.000 1.135 22 L CA 0.163 55.051 54.840 0.079 0.000 0.870 22 L CB 0.105 42.212 42.059 0.080 0.000 1.154 22 L HN 0.477 nan 8.230 nan 0.000 0.462 23 T N -2.180 112.395 114.554 0.036 0.000 3.057 23 T HA 0.094 4.468 4.350 0.039 0.000 0.254 23 T C 0.212 174.921 174.700 0.015 0.000 1.094 23 T CA -0.017 62.098 62.100 0.024 0.000 1.088 23 T CB 0.139 69.019 68.868 0.019 0.000 0.934 23 T HN 0.528 nan 8.240 nan 0.000 0.497 24 D N -0.316 120.090 120.400 0.010 0.000 2.886 24 D HA 0.501 5.164 4.640 0.039 0.000 0.216 24 D C -1.832 174.457 176.300 -0.018 0.000 1.256 24 D CA -0.491 53.510 54.000 0.002 0.000 0.844 24 D CB 2.258 43.059 40.800 0.002 0.000 1.669 24 D HN 0.010 nan 8.370 nan 0.000 0.513 25 V N 3.832 123.717 119.914 -0.049 0.000 2.623 25 V HA 0.677 4.821 4.120 0.039 0.000 0.304 25 V C -1.179 174.791 176.094 -0.207 0.000 1.054 25 V CA -0.711 61.482 62.300 -0.178 0.000 0.882 25 V CB 1.839 33.526 31.823 -0.227 0.000 1.002 25 V HN 0.682 nan 8.190 nan 0.000 0.424 26 W N 6.159 127.123 121.300 -0.561 0.000 2.998 26 W HA 0.818 5.501 4.660 0.039 0.000 0.335 26 W C -2.124 174.002 176.519 -0.655 0.000 1.110 26 W CA -0.785 56.282 57.345 -0.464 0.000 1.230 26 W CB 1.886 31.206 29.460 -0.234 0.000 1.405 26 W HN 0.379 nan 8.180 nan 0.000 0.493 27 F N 3.721 122.999 119.950 -1.120 0.000 2.551 27 F HA 0.570 5.120 4.527 0.039 0.000 0.316 27 F C 0.937 175.765 175.800 -1.621 0.000 1.089 27 F CA -0.550 56.812 58.000 -1.063 0.000 0.915 27 F CB 1.656 40.354 39.000 -0.505 0.000 1.186 27 F HN 0.499 nan 8.300 nan 0.000 0.456 28 A N 1.915 124.094 122.820 -1.069 0.000 1.898 28 A HA 0.101 4.444 4.320 0.039 0.000 0.214 28 A C 0.505 178.005 177.584 -0.139 0.000 1.183 28 A CA 0.771 52.426 52.037 -0.637 0.000 0.622 28 A CB -0.451 18.388 19.000 -0.268 0.000 0.824 28 A HN 0.412 nan 8.150 nan 0.000 0.444 29 F N 1.162 121.019 119.950 -0.154 0.000 2.506 29 F HA 0.226 4.777 4.527 0.039 0.000 0.371 29 F C -1.033 174.712 175.800 -0.091 0.000 1.078 29 F CA -2.599 55.346 58.000 -0.092 0.000 1.195 29 F CB 0.015 38.965 39.000 -0.083 0.000 1.099 29 F HN 0.146 nan 8.300 nan 0.000 0.548 30 P HA -0.259 nan 4.420 nan 0.000 0.216 30 P C 1.269 178.592 177.300 0.038 0.000 1.153 30 P CA 1.765 64.897 63.100 0.054 0.000 0.858 30 P CB 0.028 31.752 31.700 0.041 0.000 0.789 31 Q N 0.087 119.916 119.800 0.048 0.000 2.234 31 Q HA -0.121 4.243 4.340 0.039 0.000 0.206 31 Q C 2.124 178.165 176.000 0.068 0.000 0.980 31 Q CA 1.356 57.180 55.803 0.036 0.000 0.869 31 Q CB -1.248 27.509 28.738 0.031 0.000 0.912 31 Q HN 0.358 nan 8.270 nan 0.000 0.436 32 L N -0.057 121.210 121.223 0.073 0.000 2.416 32 L HA 0.062 4.425 4.340 0.039 0.000 0.216 32 L C 2.189 179.128 176.870 0.115 0.000 1.098 32 L CA 0.045 54.922 54.840 0.062 0.000 0.840 32 L CB -0.221 41.633 42.059 -0.342 0.000 0.981 32 L HN 0.002 nan 8.230 nan 0.000 0.462 33 K N -0.088 120.354 120.400 0.070 0.000 2.173 33 K HA -0.234 4.109 4.320 0.039 0.000 0.207 33 K C 1.977 178.601 176.600 0.040 0.000 1.046 33 K CA 1.785 58.117 56.287 0.074 0.000 0.929 33 K CB -0.695 31.809 32.500 0.007 0.000 0.720 33 K HN 0.199 nan 8.250 nan 0.000 0.453 34 T N -0.301 114.195 114.554 -0.097 0.000 3.025 34 T HA -0.112 4.262 4.350 0.039 0.000 0.270 34 T C 1.091 175.593 174.700 -0.329 0.000 1.126 34 T CA 0.847 62.789 62.100 -0.263 0.000 1.105 34 T CB -0.089 68.515 68.868 -0.440 0.000 0.884 34 T HN 0.225 nan 8.240 nan 0.000 0.522 35 Y N 0.387 120.703 120.300 0.027 0.000 2.449 35 Y HA 0.354 4.928 4.550 0.039 0.000 0.254 35 Y C 2.425 178.387 175.900 0.103 0.000 1.140 35 Y CA -0.527 57.594 58.100 0.034 0.000 1.272 35 Y CB -0.036 38.406 38.460 -0.030 0.000 1.114 35 Y HN 0.230 nan 8.280 nan 0.000 0.525 36 Q N 0.685 120.651 119.800 0.277 0.000 1.948 36 Q HA -0.227 4.136 4.340 0.039 0.000 0.205 36 Q C 2.690 178.719 176.000 0.049 0.000 0.992 36 Q CA 2.121 58.002 55.803 0.130 0.000 0.849 36 Q CB -0.539 28.236 28.738 0.063 0.000 0.918 36 Q HN 0.622 nan 8.270 nan 0.000 0.421 37 S N 0.998 116.721 115.700 0.038 0.000 2.399 37 S HA -0.248 4.246 4.470 0.039 0.000 0.231 37 S C 1.860 176.470 174.600 0.017 0.000 1.022 37 S CA 1.500 59.712 58.200 0.020 0.000 0.983 37 S CB -0.431 62.777 63.200 0.014 0.000 0.803 37 S HN 0.325 nan 8.310 nan 0.000 0.480 38 Q N -0.263 119.552 119.800 0.025 0.000 2.226 38 Q HA 0.015 4.378 4.340 0.039 0.000 0.204 38 Q C 1.615 177.619 176.000 0.007 0.000 0.975 38 Q CA 0.874 56.691 55.803 0.023 0.000 0.866 38 Q CB -0.148 28.617 28.738 0.045 0.000 0.915 38 Q HN 0.738 nan 8.270 nan 0.000 0.440 39 L N 0.129 121.342 121.223 -0.017 0.000 2.446 39 L HA 0.069 4.432 4.340 0.039 0.000 0.219 39 L C 0.266 177.122 176.870 -0.023 0.000 1.116 39 L CA -0.439 54.358 54.840 -0.072 0.000 0.844 39 L CB 0.212 42.154 42.059 -0.195 0.000 0.970 39 L HN 0.122 nan 8.230 nan 0.000 0.457 40 I N 0.898 121.466 120.570 -0.003 0.000 2.741 40 I HA 0.089 4.282 4.170 0.039 0.000 0.288 40 I C 1.344 177.479 176.117 0.031 0.000 1.192 40 I CA 1.183 62.492 61.300 0.015 0.000 1.426 40 I CB 0.169 38.178 38.000 0.015 0.000 1.367 40 I HN 0.282 nan 8.210 nan 0.000 0.563 41 G N 3.796 112.626 108.800 0.050 0.000 2.284 41 G HA2 -0.173 3.810 3.960 0.039 0.000 0.216 41 G HA3 -0.173 3.810 3.960 0.039 0.000 0.216 41 G C 0.451 175.417 174.900 0.111 0.000 1.009 41 G CA -0.512 44.628 45.100 0.068 0.000 0.625 41 G HN 0.491 nan 8.290 nan 0.000 0.501 42 Q N 1.398 121.258 119.800 0.100 0.000 2.396 42 Q HA 0.526 4.889 4.340 0.039 0.000 0.221 42 Q C 0.415 176.537 176.000 0.203 0.000 1.025 42 Q CA 0.195 56.072 55.803 0.123 0.000 0.946 42 Q CB 0.886 29.654 28.738 0.050 0.000 1.224 42 Q HN 0.897 nan 8.270 nan 0.000 0.539 43 H N -3.189 115.976 119.070 0.158 0.000 2.946 43 H HA 0.488 5.067 4.556 0.039 0.000 0.365 43 H C -0.978 174.472 175.328 0.202 0.000 1.197 43 H CA -1.068 55.074 56.048 0.157 0.000 1.131 43 H CB 0.454 30.270 29.762 0.090 0.000 1.849 43 H HN 0.222 nan 8.280 nan 0.000 0.555 44 V N 2.613 122.633 119.914 0.177 0.000 2.427 44 V HA -0.005 4.138 4.120 0.039 0.000 0.268 44 V C 1.817 177.946 176.094 0.058 0.000 1.046 44 V CA 0.640 62.928 62.300 -0.019 0.000 0.970 44 V CB 0.835 32.603 31.823 -0.091 0.000 1.001 44 V HN 1.043 nan 8.190 nan 0.000 0.476 45 T N 1.980 116.541 114.554 0.011 0.000 2.812 45 T HA -0.043 4.331 4.350 0.039 0.000 0.264 45 T C 0.602 175.450 174.700 0.248 0.000 1.042 45 T CA 1.440 63.643 62.100 0.170 0.000 1.140 45 T CB -0.069 68.917 68.868 0.197 0.000 0.870 45 T HN 0.903 nan 8.240 nan 0.000 0.445 46 H N -1.927 117.120 119.070 -0.039 0.000 2.904 46 H HA 0.519 5.098 4.556 0.039 0.000 0.290 46 H C -2.323 172.971 175.328 -0.056 0.000 1.437 46 H CA -1.175 54.847 56.048 -0.045 0.000 1.147 46 H CB 1.068 30.812 29.762 -0.031 0.000 1.824 46 H HN 0.076 nan 8.280 nan 0.000 0.505 47 V N 1.483 121.324 119.914 -0.122 0.000 2.380 47 V HA 0.201 4.344 4.120 0.039 0.000 0.286 47 V C 0.328 176.362 176.094 -0.100 0.000 1.015 47 V CA -0.555 61.607 62.300 -0.229 0.000 0.834 47 V CB 1.066 32.743 31.823 -0.244 0.000 1.009 47 V HN 0.763 nan 8.190 nan 0.000 0.428 48 E N 3.478 123.625 120.200 -0.089 0.000 2.343 48 E HA 0.470 4.844 4.350 0.039 0.000 0.269 48 E C -0.086 176.499 176.600 -0.026 0.000 1.047 48 E CA -0.407 56.013 56.400 0.034 0.000 0.874 48 E CB 1.199 30.995 29.700 0.160 0.000 1.033 48 E HN 0.746 nan 8.360 nan 0.000 0.409 49 T N 2.398 116.948 114.554 -0.008 0.000 2.902 49 T HA 0.577 4.950 4.350 0.039 0.000 0.283 49 T C -0.120 174.596 174.700 0.026 0.000 1.009 49 T CA -1.104 60.986 62.100 -0.015 0.000 1.051 49 T CB 1.235 70.088 68.868 -0.026 0.000 0.999 49 T HN 0.338 nan 8.240 nan 0.000 0.474 50 R N 1.525 122.067 120.500 0.069 0.000 2.850 50 R HA 0.496 4.859 4.340 0.039 0.000 0.266 50 R C 0.842 177.314 176.300 0.287 0.000 1.782 50 R CA 0.099 56.292 56.100 0.154 0.000 1.310 50 R CB 0.730 31.165 30.300 0.225 0.000 1.337 50 R HN 1.263 nan 8.270 nan 0.000 0.546 51 G N 2.729 111.638 108.800 0.182 0.000 2.531 51 G HA2 -0.381 3.602 3.960 0.039 0.000 0.274 51 G HA3 -0.381 3.602 3.960 0.039 0.000 0.274 51 G C 0.185 175.195 174.900 0.182 0.000 1.159 51 G CA 0.076 45.332 45.100 0.260 0.000 0.969 51 G HN 0.479 nan 8.290 nan 0.000 0.554 52 K N 1.537 122.046 120.400 0.182 0.000 2.500 52 K HA 0.587 4.930 4.320 0.039 0.000 0.206 52 K C 0.763 177.043 176.600 -0.533 0.000 1.034 52 K CA 0.453 56.671 56.287 -0.115 0.000 1.179 52 K CB 0.486 32.967 32.500 -0.031 0.000 0.884 52 K HN 0.771 nan 8.250 nan 0.000 0.493 53 A N 0.776 123.382 122.820 -0.356 0.000 2.288 53 A HA 0.732 5.075 4.320 0.039 0.000 0.328 53 A C -0.847 176.594 177.584 -0.238 0.000 1.123 53 A CA -0.697 51.049 52.037 -0.485 0.000 0.861 53 A CB 0.805 19.593 19.000 -0.352 0.000 1.272 53 A HN 0.213 nan 8.150 nan 0.000 0.490 54 L N 0.610 121.665 121.223 -0.280 0.000 2.381 54 L HA 0.449 4.813 4.340 0.039 0.000 0.274 54 L C -1.110 175.638 176.870 -0.203 0.000 0.988 54 L CA -0.170 54.560 54.840 -0.182 0.000 0.824 54 L CB 1.746 43.734 42.059 -0.118 0.000 1.263 54 L HN 0.540 nan 8.230 nan 0.000 0.410 55 L N 3.235 124.336 121.223 -0.204 0.000 2.301 55 L HA 0.380 4.743 4.340 0.039 0.000 0.278 55 L C -0.321 176.207 176.870 -0.570 0.000 1.022 55 L CA -0.258 54.388 54.840 -0.323 0.000 0.854 55 L CB 1.493 43.399 42.059 -0.254 0.000 1.226 55 L HN 0.593 nan 8.230 nan 0.000 0.429 56 T N 1.842 116.065 114.554 -0.551 0.000 2.747 56 T HA 0.276 4.649 4.350 0.039 0.000 0.301 56 T C 0.010 174.114 174.700 -0.994 0.000 0.952 56 T CA -0.451 61.235 62.100 -0.689 0.000 0.983 56 T CB -0.126 68.403 68.868 -0.566 0.000 0.930 56 T HN 0.271 nan 8.240 nan 0.000 0.494 57 H N 2.785 121.427 119.070 -0.713 0.000 2.525 57 H HA 0.363 4.942 4.556 0.039 0.000 0.339 57 H C -0.361 174.566 175.328 -0.668 0.000 1.109 57 H CA -0.197 55.504 56.048 -0.578 0.000 1.352 57 H CB 0.652 30.137 29.762 -0.463 0.000 1.461 57 H HN 0.438 nan 8.280 nan 0.000 0.533 58 F N -0.483 119.472 119.950 0.008 0.000 2.556 58 F HA 0.094 4.645 4.527 0.040 0.000 0.327 58 F C 1.683 177.427 175.800 -0.094 0.000 1.059 58 F CA -0.867 57.097 58.000 -0.059 0.000 0.953 58 F CB 1.242 40.219 39.000 -0.038 0.000 1.227 58 F HN 0.453 nan 8.300 nan 0.000 0.478 59 S N -0.410 115.257 115.700 -0.055 0.000 2.537 59 S HA -0.182 4.311 4.470 0.039 0.000 0.240 59 S C 0.883 175.485 174.600 0.004 0.000 0.981 59 S CA 1.111 59.217 58.200 -0.158 0.000 0.948 59 S CB -0.849 62.061 63.200 -0.483 0.000 0.759 59 S HN 0.729 nan 8.310 nan 0.000 0.531 60 N N 0.329 119.072 118.700 0.072 0.000 2.214 60 N HA 0.199 4.962 4.740 0.039 0.000 0.214 60 N C 0.362 175.928 175.510 0.092 0.000 1.132 60 N CA 0.896 53.990 53.050 0.073 0.000 0.856 60 N CB -0.669 37.856 38.487 0.063 0.000 1.020 60 N HN 0.545 nan 8.380 nan 0.000 0.509 61 D N -0.618 119.850 120.400 0.113 0.000 2.876 61 D HA -0.159 4.504 4.640 0.039 0.000 0.196 61 D C -0.122 176.268 176.300 0.150 0.000 1.014 61 D CA 0.987 55.057 54.000 0.117 0.000 1.012 61 D CB -2.040 38.811 40.800 0.083 0.000 1.080 61 D HN 0.339 nan 8.370 nan 0.000 0.438 62 L N 0.100 121.438 121.223 0.192 0.000 2.439 62 L HA 0.680 5.043 4.340 0.039 0.000 0.261 62 L C 0.547 177.590 176.870 0.288 0.000 1.153 62 L CA 0.004 54.961 54.840 0.195 0.000 0.808 62 L CB 1.838 43.977 42.059 0.133 0.000 1.126 62 L HN 0.382 nan 8.230 nan 0.000 0.460 63 T N 2.667 117.318 114.554 0.161 0.000 3.031 63 T HA 0.301 4.675 4.350 0.039 0.000 0.305 63 T C -0.841 173.870 174.700 0.018 0.000 0.985 63 T CA -0.435 61.667 62.100 0.004 0.000 1.008 63 T CB 1.497 70.300 68.868 -0.107 0.000 1.005 63 T HN 0.195 nan 8.240 nan 0.000 0.444 64 L N 4.806 126.064 121.223 0.058 0.000 2.278 64 L HA 0.516 4.879 4.340 0.039 0.000 0.287 64 L C -0.756 176.125 176.870 0.018 0.000 1.072 64 L CA -0.539 54.359 54.840 0.097 0.000 0.819 64 L CB -0.055 42.173 42.059 0.281 0.000 1.176 64 L HN 0.685 nan 8.230 nan 0.000 0.435 65 Y N 5.010 125.272 120.300 -0.063 0.000 2.308 65 Y HA 0.628 5.201 4.550 0.039 0.000 0.329 65 Y C -0.235 175.669 175.900 0.006 0.000 1.111 65 Y CA -0.120 57.938 58.100 -0.069 0.000 1.179 65 Y CB 1.146 39.552 38.460 -0.090 0.000 1.201 65 Y HN 0.730 nan 8.280 nan 0.000 0.483 66 S N 4.193 119.449 115.700 -0.741 0.000 2.592 66 S HA 0.285 4.778 4.470 0.039 0.000 0.275 66 S C -1.907 172.350 174.600 -0.572 0.000 1.169 66 S CA -0.830 57.088 58.200 -0.470 0.000 0.958 66 S CB 0.581 63.739 63.200 -0.070 0.000 1.095 66 S HN 0.929 nan 8.310 nan 0.000 0.471 67 H N 2.198 120.972 119.070 -0.493 0.000 2.638 67 H HA 0.497 5.077 4.556 0.039 0.000 0.317 67 H C 0.950 176.163 175.328 -0.192 0.000 1.006 67 H CA -0.569 55.257 56.048 -0.370 0.000 1.222 67 H CB 0.902 30.429 29.762 -0.391 0.000 1.419 67 H HN 0.822 nan 8.280 nan 0.000 0.489 68 N N 3.439 122.112 118.700 -0.044 0.000 2.364 68 N HA -0.198 4.565 4.740 0.039 0.000 0.183 68 N C 0.547 176.105 175.510 0.080 0.000 1.022 68 N CA 0.324 53.378 53.050 0.008 0.000 0.883 68 N CB 0.222 38.694 38.487 -0.025 0.000 0.965 68 N HN 0.660 nan 8.380 nan 0.000 0.438 69 Q N -0.571 119.391 119.800 0.269 0.000 2.015 69 Q HA -0.298 4.066 4.340 0.039 0.000 0.393 69 Q C 1.460 177.415 176.000 -0.076 0.000 0.701 69 Q CA 1.647 57.491 55.803 0.068 0.000 0.921 69 Q CB -1.429 27.278 28.738 -0.052 0.000 2.909 69 Q HN 0.296 nan 8.270 nan 0.000 0.814 70 L N -1.278 119.791 121.223 -0.256 0.000 2.202 70 L HA -0.040 4.323 4.340 0.039 0.000 0.205 70 L C 2.028 178.508 176.870 -0.650 0.000 1.083 70 L CA 1.215 55.716 54.840 -0.566 0.000 0.790 70 L CB -0.213 41.255 42.059 -0.985 0.000 0.942 70 L HN 0.423 nan 8.230 nan 0.000 0.452 71 Y N -0.511 119.804 120.300 0.025 0.000 2.467 71 Y HA 0.325 4.899 4.550 0.039 0.000 0.259 71 Y C 1.720 177.625 175.900 0.009 0.000 1.084 71 Y CA -0.763 57.348 58.100 0.017 0.000 1.275 71 Y CB -0.746 37.724 38.460 0.018 0.000 1.208 71 Y HN -0.033 nan 8.280 nan 0.000 0.511 72 G N 1.381 110.242 108.800 0.101 0.000 2.349 72 G HA2 0.243 4.226 3.960 0.039 0.000 0.232 72 G HA3 0.243 4.226 3.960 0.039 0.000 0.232 72 G C -0.766 174.137 174.900 0.006 0.000 1.240 72 G CA 0.355 45.464 45.100 0.014 0.000 0.870 72 G HN 0.127 nan 8.290 nan 0.000 0.528 73 V N 4.060 123.954 119.914 -0.034 0.000 2.737 73 V HA 0.486 4.629 4.120 0.039 0.000 0.298 73 V C -1.153 174.967 176.094 0.043 0.000 1.163 73 V CA -1.207 61.117 62.300 0.040 0.000 0.925 73 V CB 0.983 32.860 31.823 0.090 0.000 1.037 73 V HN 0.838 nan 8.190 nan 0.000 0.433 74 W N 6.111 127.454 121.300 0.072 0.000 2.215 74 W HA 0.770 5.454 4.660 0.039 0.000 0.342 74 W C 0.488 177.065 176.519 0.098 0.000 1.237 74 W CA -0.368 57.017 57.345 0.066 0.000 1.283 74 W CB 0.918 30.387 29.460 0.014 0.000 1.131 74 W HN 0.313 nan 8.180 nan 0.000 0.606 75 R N 1.284 122.037 120.500 0.423 0.000 2.515 75 R HA 0.371 4.734 4.340 0.039 0.000 0.278 75 R C -1.687 174.751 176.300 0.229 0.000 1.107 75 R CA -0.970 55.299 56.100 0.282 0.000 0.945 75 R CB 1.208 31.692 30.300 0.307 0.000 1.219 75 R HN 0.274 nan 8.270 nan 0.000 0.434 76 V N 3.680 123.683 119.914 0.147 0.000 2.439 76 V HA 0.581 4.724 4.120 0.039 0.000 0.282 76 V C 0.715 176.860 176.094 0.084 0.000 1.039 76 V CA -0.575 61.785 62.300 0.100 0.000 0.913 76 V CB 1.412 33.268 31.823 0.055 0.000 0.983 76 V HN 0.607 nan 8.190 nan 0.000 0.460 77 V N 1.040 120.999 119.914 0.075 0.000 3.087 77 V HA 0.735 4.879 4.120 0.039 0.000 0.311 77 V C -1.103 175.014 176.094 0.040 0.000 1.333 77 V CA -0.985 61.350 62.300 0.059 0.000 1.054 77 V CB 2.312 34.177 31.823 0.071 0.000 1.123 77 V HN 0.673 nan 8.190 nan 0.000 0.473 78 D N 0.425 120.844 120.400 0.030 0.000 2.185 78 D HA 0.359 5.022 4.640 0.039 0.000 0.247 78 D C -0.470 175.840 176.300 0.016 0.000 1.027 78 D CA -0.252 53.760 54.000 0.020 0.000 0.861 78 D CB 1.814 42.623 40.800 0.015 0.000 1.202 78 D HN 0.683 nan 8.370 nan 0.000 0.453 79 T N 1.346 115.907 114.554 0.012 0.000 2.758 79 T HA 0.334 4.708 4.350 0.039 0.000 0.249 79 T C 1.105 175.806 174.700 0.001 0.000 1.011 79 T CA 0.814 62.918 62.100 0.007 0.000 1.301 79 T CB -0.096 68.775 68.868 0.006 0.000 0.992 79 T HN 0.720 nan 8.240 nan 0.000 0.549 80 G N 1.470 110.268 108.800 -0.002 0.000 4.025 80 G HA2 0.061 4.044 3.960 0.039 0.000 0.195 80 G HA3 0.061 4.044 3.960 0.039 0.000 0.195 80 G C 0.146 175.043 174.900 -0.004 0.000 1.546 80 G CA -0.077 45.019 45.100 -0.007 0.000 1.007 80 G HN 0.905 nan 8.290 nan 0.000 0.388 81 E N 1.917 122.120 120.200 0.005 0.000 2.694 81 E HA 0.397 4.770 4.350 0.039 0.000 0.250 81 E C 0.496 177.105 176.600 0.015 0.000 0.963 81 E CA 1.272 57.679 56.400 0.012 0.000 0.949 81 E CB -0.639 29.073 29.700 0.022 0.000 0.911 81 E HN 1.048 nan 8.360 nan 0.000 0.500 86 T N 0.231 114.742 114.554 -0.071 0.000 11.562 86 T HA -0.289 4.084 4.350 0.039 0.000 0.412 86 T C 0.583 175.250 174.700 -0.055 0.000 1.498 86 T CA 1.509 63.574 62.100 -0.060 0.000 2.462 86 T CB -1.300 67.525 68.868 -0.071 0.000 2.836 86 T HN 0.739 nan 8.240 nan 0.000 0.936 87 R N 1.270 121.708 120.500 -0.102 0.000 2.560 87 R HA 0.650 5.013 4.340 0.039 0.000 0.270 87 R C 0.347 176.720 176.300 0.121 0.000 1.074 87 R CA -0.004 56.071 56.100 -0.041 0.000 1.140 87 R CB 1.586 31.794 30.300 -0.153 0.000 1.073 87 R HN 0.419 nan 8.270 nan 0.000 0.527 88 V N 4.198 124.213 119.914 0.168 0.000 2.407 88 V HA 0.205 4.348 4.120 0.039 0.000 0.278 88 V C -0.289 175.942 176.094 0.228 0.000 1.037 88 V CA -0.791 61.623 62.300 0.190 0.000 0.900 88 V CB 1.146 33.043 31.823 0.123 0.000 0.983 88 V HN 0.522 nan 8.190 nan 0.000 0.459 89 L N 8.019 129.339 121.223 0.163 0.000 2.456 89 L HA 0.464 4.828 4.340 0.039 0.000 0.272 89 L C 1.168 178.060 176.870 0.036 0.000 1.189 89 L CA 0.739 55.519 54.840 -0.099 0.000 0.846 89 L CB 0.667 42.621 42.059 -0.176 0.000 1.111 89 L HN 0.776 nan 8.230 nan 0.000 0.475 90 R N 2.967 123.399 120.500 -0.113 0.000 2.320 90 R HA 0.393 4.756 4.340 0.039 0.000 0.193 90 R C -0.787 175.394 176.300 -0.198 0.000 0.885 90 R CA 0.314 56.279 56.100 -0.225 0.000 1.085 90 R CB 0.214 30.284 30.300 -0.384 0.000 1.253 90 R HN 0.458 nan 8.270 nan 0.000 0.636 91 V N 1.917 121.743 119.914 -0.147 0.000 2.841 91 V HA 0.461 4.605 4.120 0.039 0.000 0.310 91 V C -0.523 175.583 176.094 0.020 0.000 1.090 91 V CA -1.088 61.191 62.300 -0.034 0.000 0.930 91 V CB 2.976 34.810 31.823 0.018 0.000 1.014 91 V HN -0.046 nan 8.190 nan 0.000 0.425 92 K N 4.573 125.007 120.400 0.057 0.000 2.668 92 K HA 0.510 4.853 4.320 0.039 0.000 0.246 92 K C -1.937 174.672 176.600 0.014 0.000 0.976 92 K CA -0.343 55.983 56.287 0.066 0.000 0.902 92 K CB 1.441 33.995 32.500 0.089 0.000 1.172 92 K HN 0.695 nan 8.250 nan 0.000 0.452 93 L N 3.738 125.011 121.223 0.084 0.000 2.272 93 L HA 0.435 4.798 4.340 0.039 0.000 0.289 93 L C 0.018 176.924 176.870 0.060 0.000 1.032 93 L CA -0.590 54.293 54.840 0.071 0.000 0.810 93 L CB 1.688 43.837 42.059 0.150 0.000 1.205 93 L HN 0.524 nan 8.230 nan 0.000 0.422 94 Q N 2.987 122.810 119.800 0.037 0.000 2.321 94 Q HA 0.498 4.862 4.340 0.039 0.000 0.270 94 Q C -0.856 175.163 176.000 0.033 0.000 1.032 94 Q CA -0.602 55.219 55.803 0.031 0.000 0.784 94 Q CB 2.353 31.099 28.738 0.014 0.000 1.264 94 Q HN 0.748 nan 8.270 nan 0.000 0.448 95 T N -0.163 114.411 114.554 0.032 0.000 2.889 95 T HA 0.656 5.029 4.350 0.039 0.000 0.278 95 T C 1.177 175.890 174.700 0.021 0.000 0.995 95 T CA -0.061 62.058 62.100 0.032 0.000 0.966 95 T CB 1.011 69.899 68.868 0.033 0.000 1.237 95 T HN 0.626 nan 8.240 nan 0.000 0.591 96 A N 1.137 123.967 122.820 0.018 0.000 1.865 96 A HA -0.134 4.209 4.320 0.039 0.000 0.217 96 A C 2.003 179.592 177.584 0.009 0.000 1.191 96 A CA 2.175 54.219 52.037 0.011 0.000 0.623 96 A CB -1.121 17.884 19.000 0.009 0.000 0.826 96 A HN 0.976 nan 8.150 nan 0.000 0.444 97 D N -1.280 119.126 120.400 0.009 0.000 2.269 97 D HA 0.049 4.712 4.640 0.039 0.000 0.220 97 D C 0.497 176.804 176.300 0.011 0.000 0.962 97 D CA 0.542 54.547 54.000 0.008 0.000 0.884 97 D CB -0.208 40.596 40.800 0.006 0.000 1.023 97 D HN 0.154 nan 8.370 nan 0.000 0.484 98 K N 0.109 120.517 120.400 0.014 0.000 2.139 98 K HA 0.615 4.959 4.320 0.039 0.000 0.243 98 K C -0.516 176.099 176.600 0.024 0.000 0.983 98 K CA -0.401 55.897 56.287 0.018 0.000 0.890 98 K CB 1.888 34.396 32.500 0.013 0.000 1.090 98 K HN -0.025 nan 8.250 nan 0.000 0.445 99 T N 1.564 116.137 114.554 0.033 0.000 3.071 99 T HA 0.440 4.813 4.350 0.039 0.000 0.311 99 T C -0.349 174.393 174.700 0.070 0.000 1.042 99 T CA -0.726 61.401 62.100 0.044 0.000 1.028 99 T CB 0.809 69.698 68.868 0.035 0.000 1.068 99 T HN 0.545 nan 8.240 nan 0.000 0.451 100 I N 1.369 121.996 120.570 0.094 0.000 2.460 100 I HA 0.790 4.984 4.170 0.039 0.000 0.298 100 I C -1.249 175.042 176.117 0.290 0.000 0.989 100 I CA -1.067 60.333 61.300 0.168 0.000 1.173 100 I CB 1.287 39.319 38.000 0.055 0.000 1.338 100 I HN 0.435 nan 8.210 nan 0.000 0.456 101 L N 5.974 127.395 121.223 0.329 0.000 2.386 101 L HA 0.511 4.874 4.340 0.039 0.000 0.271 101 L C -0.984 175.839 176.870 -0.078 0.000 0.993 101 L CA -0.824 54.069 54.840 0.087 0.000 0.819 101 L CB 2.230 44.208 42.059 -0.135 0.000 1.294 101 L HN 0.540 nan 8.230 nan 0.000 0.414 102 L N 3.384 124.274 121.223 -0.555 0.000 2.280 102 L HA 0.501 4.865 4.340 0.039 0.000 0.287 102 L C -1.233 175.268 176.870 -0.616 0.000 1.023 102 L CA 0.041 54.287 54.840 -0.989 0.000 0.819 102 L CB 0.550 41.662 42.059 -1.578 0.000 1.212 102 L HN 0.265 nan 8.230 nan 0.000 0.420 103 Y N 3.487 123.611 120.300 -0.293 0.000 2.420 103 Y HA 0.444 5.017 4.550 0.039 0.000 0.334 103 Y C 1.482 177.311 175.900 -0.118 0.000 1.094 103 Y CA 0.178 58.192 58.100 -0.143 0.000 1.126 103 Y CB 1.996 40.411 38.460 -0.074 0.000 1.217 103 Y HN 0.786 nan 8.280 nan 0.000 0.462 104 S N -0.918 114.859 115.700 0.128 0.000 2.675 104 S HA -0.298 4.195 4.470 0.039 0.000 0.258 104 S C 0.480 175.137 174.600 0.094 0.000 1.282 104 S CA 0.825 59.090 58.200 0.108 0.000 1.471 104 S CB -1.690 61.591 63.200 0.135 0.000 1.848 104 S HN 0.965 nan 8.310 nan 0.000 0.655 105 A N 0.731 123.556 122.820 0.009 0.000 2.406 105 A HA 0.677 5.020 4.320 0.039 0.000 0.243 105 A C 1.132 178.793 177.584 0.128 0.000 1.082 105 A CA 0.541 52.591 52.037 0.022 0.000 0.786 105 A CB 0.409 19.347 19.000 -0.102 0.000 1.029 105 A HN 0.470 nan 8.150 nan 0.000 0.495 106 S N -0.470 115.332 115.700 0.170 0.000 2.741 106 S HA 0.086 4.579 4.470 0.039 0.000 0.245 106 S C -0.114 174.636 174.600 0.250 0.000 1.083 106 S CA -0.035 58.323 58.200 0.263 0.000 0.873 106 S CB -0.044 63.243 63.200 0.145 0.000 0.814 106 S HN 0.752 nan 8.310 nan 0.000 0.476 107 D N 2.111 122.608 120.400 0.161 0.000 2.489 107 D HA 0.344 5.008 4.640 0.039 0.000 0.237 107 D C -0.848 175.574 176.300 0.203 0.000 1.212 107 D CA 0.512 54.623 54.000 0.185 0.000 1.058 107 D CB -0.335 40.557 40.800 0.154 0.000 1.098 107 D HN 0.317 nan 8.370 nan 0.000 0.509 108 I N 1.680 122.431 120.570 0.302 0.000 2.499 108 I HA 0.335 4.528 4.170 0.039 0.000 0.288 108 I C -0.016 176.263 176.117 0.270 0.000 1.048 108 I CA -0.693 60.759 61.300 0.253 0.000 1.062 108 I CB 1.869 39.976 38.000 0.178 0.000 1.238 108 I HN -0.029 nan 8.210 nan 0.000 0.426 109 E N 5.324 125.667 120.200 0.239 0.000 2.383 109 E HA 0.533 4.906 4.350 0.039 0.000 0.275 109 E C -1.348 175.255 176.600 0.005 0.000 0.918 109 E CA -1.124 55.361 56.400 0.140 0.000 0.764 109 E CB 3.105 32.934 29.700 0.216 0.000 1.252 109 E HN 0.316 nan 8.360 nan 0.000 0.449 110 M N 2.973 122.474 119.600 -0.164 0.000 2.101 110 M HA 0.379 4.882 4.480 0.039 0.000 0.340 110 M C -1.962 174.220 176.300 -0.195 0.000 1.057 110 M CA -0.327 54.761 55.300 -0.354 0.000 0.984 110 M CB 0.377 32.361 32.600 -1.026 0.000 1.560 110 M HN 0.448 nan 8.290 nan 0.000 0.435 111 L N 4.802 125.976 121.223 -0.083 0.000 2.334 111 L HA 0.639 5.002 4.340 0.039 0.000 0.276 111 L C 0.036 176.915 176.870 0.015 0.000 1.014 111 L CA -0.898 53.937 54.840 -0.009 0.000 0.815 111 L CB 1.854 43.929 42.059 0.026 0.000 1.268 111 L HN 0.626 nan 8.230 nan 0.000 0.428 112 R N 2.172 122.696 120.500 0.040 0.000 2.532 112 R HA 0.269 4.632 4.340 0.039 0.000 0.272 112 R C -1.657 174.681 176.300 0.063 0.000 1.032 112 R CA -1.608 54.528 56.100 0.060 0.000 1.089 112 R CB 0.702 31.040 30.300 0.063 0.000 1.098 112 R HN 0.299 nan 8.270 nan 0.000 0.526 113 P HA -0.283 nan 4.420 nan 0.000 0.218 113 P C 0.741 178.074 177.300 0.055 0.000 1.154 113 P CA 1.456 64.598 63.100 0.069 0.000 0.872 113 P CB 0.161 31.899 31.700 0.062 0.000 0.790 114 E N 0.220 120.448 120.200 0.046 0.000 2.204 114 E HA -0.215 4.158 4.350 0.039 0.000 0.195 114 E C 1.407 178.029 176.600 0.037 0.000 0.990 114 E CA 1.200 57.622 56.400 0.036 0.000 0.821 114 E CB -1.070 28.648 29.700 0.030 0.000 0.750 114 E HN 0.491 nan 8.360 nan 0.000 0.477 115 Q N 0.388 120.214 119.800 0.044 0.000 2.403 115 Q HA 0.218 4.582 4.340 0.039 0.000 0.203 115 Q C 2.183 178.224 176.000 0.067 0.000 0.932 115 Q CA -0.035 55.797 55.803 0.048 0.000 0.945 115 Q CB 0.090 28.857 28.738 0.048 0.000 1.045 115 Q HN 0.244 nan 8.270 nan 0.000 0.511 116 L N -0.051 121.209 121.223 0.062 0.000 2.023 116 L HA -0.122 4.241 4.340 0.039 0.000 0.205 116 L C 2.536 179.447 176.870 0.069 0.000 1.073 116 L CA 1.434 56.312 54.840 0.063 0.000 0.745 116 L CB -0.396 41.707 42.059 0.074 0.000 0.900 116 L HN 0.202 nan 8.230 nan 0.000 0.435 117 T N -1.452 113.136 114.554 0.056 0.000 3.035 117 T HA -0.104 4.270 4.350 0.039 0.000 0.268 117 T C 1.645 176.366 174.700 0.036 0.000 1.109 117 T CA 1.578 63.703 62.100 0.043 0.000 1.119 117 T CB -0.169 68.711 68.868 0.019 0.000 0.900 117 T HN 0.525 nan 8.240 nan 0.000 0.503 118 T N -1.629 112.950 114.554 0.042 0.000 3.060 118 T HA 0.132 4.506 4.350 0.039 0.000 0.249 118 T C 0.782 175.506 174.700 0.039 0.000 1.079 118 T CA -0.341 61.774 62.100 0.025 0.000 1.013 118 T CB -0.397 68.474 68.868 0.005 0.000 0.975 118 T HN 0.408 nan 8.240 nan 0.000 0.518 119 H N 3.171 122.218 119.070 -0.037 0.000 2.929 119 H HA 0.155 4.735 4.556 0.039 0.000 0.317 119 H C -1.775 173.536 175.328 -0.029 0.000 1.031 119 H CA -1.695 54.313 56.048 -0.066 0.000 1.466 119 H CB 1.421 31.107 29.762 -0.128 0.000 1.482 119 H HN -0.009 nan 8.280 nan 0.000 0.561 120 P HA -0.257 nan 4.420 nan 0.000 0.214 120 P C 1.452 178.879 177.300 0.212 0.000 1.172 120 P CA 1.571 64.699 63.100 0.046 0.000 0.925 120 P CB -0.167 31.501 31.700 -0.053 0.000 0.793 121 F N -0.287 119.809 119.950 0.244 0.000 2.084 121 F HA -0.144 4.407 4.527 0.039 0.000 0.296 121 F C 2.141 178.052 175.800 0.186 0.000 1.111 121 F CA 1.393 59.531 58.000 0.230 0.000 1.224 121 F CB -1.011 38.180 39.000 0.318 0.000 0.991 121 F HN -0.269 nan 8.300 nan 0.000 0.471 122 L N 0.414 121.810 121.223 0.288 0.000 2.137 122 L HA -0.276 4.087 4.340 0.039 0.000 0.213 122 L C 2.225 179.109 176.870 0.023 0.000 1.085 122 L CA 1.892 56.785 54.840 0.088 0.000 0.760 122 L CB -1.028 41.044 42.059 0.022 0.000 0.893 122 L HN 0.422 nan 8.230 nan 0.000 0.434 123 Q N -0.267 119.564 119.800 0.051 0.000 2.282 123 Q HA 0.025 4.388 4.340 0.039 0.000 0.205 123 Q C 1.652 177.661 176.000 0.014 0.000 0.915 123 Q CA 0.543 56.374 55.803 0.048 0.000 0.949 123 Q CB 0.093 28.858 28.738 0.045 0.000 1.035 123 Q HN 0.449 nan 8.270 nan 0.000 0.484 124 R N 0.066 120.512 120.500 -0.091 0.000 2.369 124 R HA 0.332 4.695 4.340 0.039 0.000 0.210 124 R C 0.331 176.533 176.300 -0.163 0.000 0.881 124 R CA 0.854 56.876 56.100 -0.131 0.000 1.031 124 R CB 0.678 30.845 30.300 -0.222 0.000 1.184 124 R HN 0.190 nan 8.270 nan 0.000 0.581 125 V N 0.881 120.660 119.914 -0.226 0.000 2.524 125 V HA 0.746 4.889 4.120 0.039 0.000 0.297 125 V C -0.015 176.038 176.094 -0.069 0.000 1.035 125 V CA -0.657 61.547 62.300 -0.160 0.000 0.867 125 V CB 1.194 32.868 31.823 -0.248 0.000 1.004 125 V HN 0.559 nan 8.190 nan 0.000 0.426 126 G N 6.546 115.319 108.800 -0.045 0.000 2.562 126 G HA2 0.588 4.571 3.960 0.039 0.000 0.275 126 G HA3 0.588 4.571 3.960 0.039 0.000 0.275 126 G C -2.801 172.047 174.900 -0.088 0.000 1.196 126 G CA -1.458 43.602 45.100 -0.066 0.000 0.908 126 G HN 0.621 nan 8.290 nan 0.000 0.524 127 P HA 0.016 nan 4.420 nan 0.000 0.267 127 P C -0.445 176.785 177.300 -0.118 0.000 1.201 127 P CA -0.024 63.024 63.100 -0.087 0.000 0.775 127 P CB 0.594 32.237 31.700 -0.095 0.000 0.854 128 D N 1.101 121.446 120.400 -0.091 0.000 2.249 128 D HA 0.030 4.693 4.640 0.039 0.000 0.246 128 D C 1.312 177.536 176.300 -0.126 0.000 1.114 128 D CA -0.315 53.622 54.000 -0.104 0.000 0.854 128 D CB 1.330 42.080 40.800 -0.083 0.000 1.132 128 D HN 0.122 nan 8.370 nan 0.000 0.461 129 V N 2.803 122.633 119.914 -0.140 0.000 2.660 129 V HA -0.171 3.972 4.120 0.039 0.000 0.257 129 V C 1.616 177.625 176.094 -0.142 0.000 1.088 129 V CA 1.248 63.463 62.300 -0.143 0.000 1.106 129 V CB -0.728 31.013 31.823 -0.135 0.000 0.686 129 V HN 0.543 nan 8.190 nan 0.000 0.481 130 L N 0.749 121.873 121.223 -0.164 0.000 2.728 130 L HA 0.397 4.760 4.340 0.039 0.000 0.235 130 L C 0.339 177.109 176.870 -0.167 0.000 1.197 130 L CA -0.035 54.681 54.840 -0.207 0.000 0.992 130 L CB -0.287 41.567 42.059 -0.342 0.000 1.263 130 L HN 0.260 nan 8.230 nan 0.000 0.484 131 D N 0.792 121.116 120.400 -0.126 0.000 2.396 131 D HA 0.192 4.855 4.640 0.039 0.000 0.225 131 D C -1.529 174.719 176.300 -0.087 0.000 1.121 131 D CA -2.149 51.795 54.000 -0.094 0.000 0.853 131 D CB 1.732 42.489 40.800 -0.071 0.000 1.043 131 D HN -0.151 nan 8.370 nan 0.000 0.500 132 P HA -0.186 nan 4.420 nan 0.000 0.217 132 P C 0.874 178.124 177.300 -0.083 0.000 1.158 132 P CA 1.049 64.105 63.100 -0.074 0.000 0.887 132 P CB 0.244 31.908 31.700 -0.060 0.000 0.792 133 N N -0.820 117.835 118.700 -0.074 0.000 2.381 133 N HA -0.082 4.681 4.740 0.039 0.000 0.182 133 N C 0.682 176.112 175.510 -0.134 0.000 1.025 133 N CA 0.359 53.339 53.050 -0.117 0.000 0.888 133 N CB -0.681 37.775 38.487 -0.052 0.000 0.965 133 N HN 0.162 nan 8.380 nan 0.000 0.438 134 L N 2.273 123.438 121.223 -0.097 0.000 2.456 134 L HA 0.113 4.477 4.340 0.039 0.000 0.277 134 L C 0.483 177.277 176.870 -0.127 0.000 1.124 134 L CA -0.026 54.750 54.840 -0.107 0.000 0.880 134 L CB 0.062 42.058 42.059 -0.105 0.000 1.192 134 L HN 0.050 nan 8.230 nan 0.000 0.463 135 T N 2.448 116.920 114.554 -0.136 0.000 2.943 135 T HA 0.555 4.929 4.350 0.039 0.000 0.284 135 T C -1.868 172.731 174.700 -0.167 0.000 1.015 135 T CA -1.847 60.166 62.100 -0.145 0.000 1.042 135 T CB 1.520 70.307 68.868 -0.135 0.000 1.055 135 T HN 0.405 nan 8.240 nan 0.000 0.500 136 P HA -0.062 nan 4.420 nan 0.000 0.215 136 P C 1.886 179.068 177.300 -0.196 0.000 1.157 136 P CA 2.225 65.136 63.100 -0.315 0.000 0.874 136 P CB -0.251 31.055 31.700 -0.656 0.000 0.790 137 E N -0.509 119.602 120.200 -0.148 0.000 2.160 137 E HA -0.193 4.181 4.350 0.039 0.000 0.195 137 E C 2.014 178.576 176.600 -0.064 0.000 0.991 137 E CA 1.925 58.276 56.400 -0.082 0.000 0.810 137 E CB -1.799 27.863 29.700 -0.063 0.000 0.742 137 E HN 0.093 nan 8.360 nan 0.000 0.466 138 V N 0.293 120.157 119.914 -0.083 0.000 2.488 138 V HA -0.159 3.984 4.120 0.039 0.000 0.246 138 V C 2.608 178.669 176.094 -0.056 0.000 1.046 138 V CA 1.388 63.648 62.300 -0.065 0.000 1.053 138 V CB 0.224 31.997 31.823 -0.084 0.000 0.679 138 V HN 0.497 nan 8.190 nan 0.000 0.458 139 V N 0.528 120.389 119.914 -0.088 0.000 2.358 139 V HA -0.224 3.919 4.120 0.039 0.000 0.246 139 V C 2.968 179.065 176.094 0.005 0.000 1.047 139 V CA 2.399 64.647 62.300 -0.087 0.000 1.035 139 V CB -1.069 30.677 31.823 -0.127 0.000 0.658 139 V HN 0.665 nan 8.190 nan 0.000 0.452 140 K N 0.058 120.457 120.400 -0.001 0.000 2.032 140 K HA -0.272 4.071 4.320 0.039 0.000 0.209 140 K C 1.943 178.590 176.600 0.080 0.000 1.048 140 K CA 1.998 58.311 56.287 0.043 0.000 0.927 140 K CB -0.857 31.654 32.500 0.018 0.000 0.712 140 K HN 0.669 nan 8.250 nan 0.000 0.441 141 E N -0.515 119.719 120.200 0.057 0.000 2.058 141 E HA -0.199 4.174 4.350 0.039 0.000 0.194 141 E C 2.485 179.167 176.600 0.138 0.000 0.997 141 E CA 1.335 57.780 56.400 0.075 0.000 0.801 141 E CB -0.094 29.633 29.700 0.045 0.000 0.746 141 E HN 0.509 nan 8.360 nan 0.000 0.450 142 R N 0.587 121.185 120.500 0.163 0.000 2.073 142 R HA -0.130 4.233 4.340 0.039 0.000 0.234 142 R C 2.462 179.058 176.300 0.493 0.000 1.134 142 R CA 1.014 57.301 56.100 0.312 0.000 0.952 142 R CB -0.273 30.134 30.300 0.177 0.000 0.850 142 R HN 0.170 nan 8.270 nan 0.000 0.433 143 L N 0.530 121.985 121.223 0.388 0.000 2.042 143 L HA -0.217 4.146 4.340 0.039 0.000 0.210 143 L C 2.124 179.162 176.870 0.280 0.000 1.076 143 L CA 1.289 56.348 54.840 0.365 0.000 0.749 143 L CB -0.140 42.072 42.059 0.254 0.000 0.893 143 L HN 0.313 nan 8.230 nan 0.000 0.432 144 L N -0.980 120.366 121.223 0.206 0.000 2.509 144 L HA 0.033 4.396 4.340 0.039 0.000 0.222 144 L C 1.387 178.329 176.870 0.121 0.000 1.123 144 L CA -0.307 54.618 54.840 0.142 0.000 0.856 144 L CB -0.345 41.773 42.059 0.098 0.000 0.985 144 L HN 0.279 nan 8.230 nan 0.000 0.456 145 S N -0.296 115.497 115.700 0.154 0.000 2.563 145 S HA 0.055 4.549 4.470 0.039 0.000 0.284 145 S C -1.654 172.954 174.600 0.014 0.000 1.331 145 S CA -1.006 57.241 58.200 0.078 0.000 1.047 145 S CB 0.502 63.751 63.200 0.083 0.000 0.859 145 S HN -0.077 nan 8.310 nan 0.000 0.514 146 P HA -0.129 nan 4.420 nan 0.000 0.220 146 P C 1.504 178.724 177.300 -0.134 0.000 1.144 146 P CA 1.051 64.114 63.100 -0.062 0.000 0.800 146 P CB 0.034 31.700 31.700 -0.057 0.000 0.772 147 R N -1.527 118.812 120.500 -0.269 0.000 2.115 147 R HA -0.067 4.296 4.340 0.039 0.000 0.230 147 R C 1.125 177.088 176.300 -0.562 0.000 1.111 147 R CA 1.496 57.281 56.100 -0.525 0.000 0.976 147 R CB -0.204 29.564 30.300 -0.887 0.000 0.870 147 R HN 0.165 nan 8.270 nan 0.000 0.445 148 F N -0.335 119.624 119.950 0.015 0.000 2.667 148 F HA 0.227 4.779 4.527 0.040 0.000 0.288 148 F C 1.874 177.640 175.800 -0.056 0.000 1.086 148 F CA -0.124 57.850 58.000 -0.043 0.000 1.297 148 F CB -0.452 38.511 39.000 -0.061 0.000 1.059 148 F HN -0.101 nan 8.300 nan 0.000 0.624 149 R N 0.797 121.388 120.500 0.151 0.000 2.267 149 R HA -0.273 4.091 4.340 0.039 0.000 0.259 149 R C 0.531 176.838 176.300 0.013 0.000 1.192 149 R CA 2.119 58.270 56.100 0.086 0.000 1.013 149 R CB -1.039 29.299 30.300 0.063 0.000 0.877 149 R HN 0.295 nan 8.270 nan 0.000 0.474 150 N N 0.295 118.989 118.700 -0.010 0.000 2.467 150 N HA 0.141 4.904 4.740 0.039 0.000 0.278 150 N C -1.129 174.332 175.510 -0.081 0.000 1.306 150 N CA -0.455 52.561 53.050 -0.056 0.000 0.905 150 N CB 0.571 39.030 38.487 -0.047 0.000 1.236 150 N HN 0.165 nan 8.380 nan 0.000 0.509 151 R N 0.202 120.642 120.500 -0.099 0.000 2.637 151 R HA 0.327 4.691 4.340 0.039 0.000 0.291 151 R C -0.422 175.727 176.300 -0.252 0.000 0.963 151 R CA -0.745 55.283 56.100 -0.120 0.000 0.901 151 R CB 1.750 32.025 30.300 -0.043 0.000 1.160 151 R HN 0.328 nan 8.270 nan 0.000 0.457 152 Q N 1.655 121.317 119.800 -0.229 0.000 2.337 152 Q HA 0.016 4.380 4.340 0.039 0.000 0.270 152 Q C 0.343 176.223 176.000 -0.201 0.000 1.002 152 Q CA 0.169 55.791 55.803 -0.301 0.000 0.888 152 Q CB 0.449 29.060 28.738 -0.213 0.000 1.222 152 Q HN 0.490 nan 8.270 nan 0.000 0.400 153 F N 1.099 121.002 119.950 -0.079 0.000 2.269 153 F HA -0.158 4.394 4.527 0.041 0.000 0.301 153 F C 2.122 177.894 175.800 -0.046 0.000 1.082 153 F CA 0.865 58.823 58.000 -0.068 0.000 1.360 153 F CB -0.988 38.009 39.000 -0.005 0.000 1.041 153 F HN 0.723 nan 8.300 nan 0.000 0.512 154 A N 0.494 123.354 122.820 0.067 0.000 1.903 154 A HA -0.174 4.169 4.320 0.039 0.000 0.219 154 A C 2.612 180.221 177.584 0.043 0.000 1.191 154 A CA 2.313 54.341 52.037 -0.016 0.000 0.638 154 A CB -1.462 17.413 19.000 -0.208 0.000 0.823 154 A HN 0.416 nan 8.150 nan 0.000 0.451 155 G N -1.453 107.352 108.800 0.008 0.000 2.545 155 G HA2 0.162 4.145 3.960 0.039 0.000 0.212 155 G HA3 0.162 4.145 3.960 0.039 0.000 0.212 155 G C 1.385 176.299 174.900 0.023 0.000 1.144 155 G CA 0.732 45.845 45.100 0.022 0.000 0.813 155 G HN 0.421 nan 8.290 nan 0.000 0.531 156 L N 0.626 121.842 121.223 -0.012 0.000 2.013 156 L HA 0.024 4.387 4.340 0.039 0.000 0.212 156 L C 2.226 179.072 176.870 -0.039 0.000 1.073 156 L CA 1.483 56.257 54.840 -0.110 0.000 0.753 156 L CB -0.525 41.402 42.059 -0.221 0.000 0.890 156 L HN 0.106 nan 8.230 nan 0.000 0.432 157 L N -0.905 120.350 121.223 0.053 0.000 2.622 157 L HA -0.066 4.297 4.340 0.039 0.000 0.233 157 L C 1.567 178.497 176.870 0.100 0.000 1.156 157 L CA 0.839 55.746 54.840 0.110 0.000 0.866 157 L CB -0.548 41.579 42.059 0.113 0.000 0.980 157 L HN 0.260 nan 8.230 nan 0.000 0.448 158 L N -1.614 119.663 121.223 0.090 0.000 2.731 158 L HA 0.249 4.612 4.340 0.039 0.000 0.240 158 L C 0.252 177.168 176.870 0.077 0.000 1.120 158 L CA 0.193 55.084 54.840 0.085 0.000 0.913 158 L CB 0.134 42.249 42.059 0.094 0.000 1.213 158 L HN 0.044 nan 8.230 nan 0.000 0.515 159 D N -0.201 120.248 120.400 0.082 0.000 2.380 159 D HA 0.006 4.669 4.640 0.039 0.000 0.230 159 D C 1.131 177.491 176.300 0.100 0.000 1.154 159 D CA 0.015 54.067 54.000 0.087 0.000 0.859 159 D CB 1.016 41.867 40.800 0.086 0.000 1.045 159 D HN 0.138 nan 8.370 nan 0.000 0.495 160 Q N 3.763 123.602 119.800 0.066 0.000 2.364 160 Q HA -0.190 4.174 4.340 0.039 0.000 0.209 160 Q C 1.058 177.076 176.000 0.029 0.000 0.977 160 Q CA 1.235 57.058 55.803 0.035 0.000 0.885 160 Q CB 0.033 28.784 28.738 0.021 0.000 0.941 160 Q HN 0.548 nan 8.270 nan 0.000 0.464 161 A N 0.196 123.061 122.820 0.076 0.000 2.015 161 A HA -0.108 4.235 4.320 0.039 0.000 0.219 161 A C 1.664 179.348 177.584 0.166 0.000 1.163 161 A CA 0.953 53.057 52.037 0.112 0.000 0.646 161 A CB -0.616 18.488 19.000 0.173 0.000 0.806 161 A HN 0.535 nan 8.150 nan 0.000 0.448 162 F N -0.596 119.283 119.950 -0.120 0.000 2.123 162 F HA 0.431 4.980 4.527 0.037 0.000 0.289 162 F C 0.325 175.970 175.800 -0.258 0.000 1.099 162 F CA 0.553 58.286 58.000 -0.443 0.000 1.234 162 F CB 0.133 38.731 39.000 -0.670 0.000 1.034 162 F HN 0.005 nan 8.300 nan 0.000 0.479 163 L N 0.424 121.429 121.223 -0.363 0.000 2.493 163 L HA 0.546 4.910 4.340 0.039 0.000 0.265 163 L C -0.847 175.927 176.870 -0.160 0.000 0.954 163 L CA -1.051 53.555 54.840 -0.391 0.000 0.844 163 L CB 1.755 43.482 42.059 -0.554 0.000 1.302 163 L HN 0.057 nan 8.230 nan 0.000 0.405 164 A N 1.351 124.092 122.820 -0.132 0.000 2.327 164 A HA 0.693 5.036 4.320 0.039 0.000 0.283 164 A C 0.951 178.490 177.584 -0.076 0.000 1.127 164 A CA 0.589 52.583 52.037 -0.073 0.000 0.810 164 A CB 0.838 19.807 19.000 -0.053 0.000 1.066 164 A HN 1.238 nan 8.150 nan 0.000 0.492 165 G N 0.283 109.056 108.800 -0.045 0.000 2.159 165 G HA2 -0.146 3.838 3.960 0.039 0.000 0.227 165 G HA3 -0.146 3.838 3.960 0.039 0.000 0.227 165 G C -0.158 174.707 174.900 -0.058 0.000 0.986 165 G CA 0.120 45.192 45.100 -0.046 0.000 0.651 165 G HN 0.770 nan 8.290 nan 0.000 0.523 166 L N 1.547 122.738 121.223 -0.052 0.000 2.262 166 L HA 0.664 5.027 4.340 0.039 0.000 0.288 166 L C 1.052 177.891 176.870 -0.052 0.000 1.035 166 L CA -0.261 54.532 54.840 -0.077 0.000 0.820 166 L CB 1.370 43.404 42.059 -0.041 0.000 1.204 166 L HN 0.211 nan 8.230 nan 0.000 0.424 167 G N 0.884 109.607 108.800 -0.128 0.000 2.521 167 G HA2 0.094 4.078 3.960 0.039 0.000 0.323 167 G HA3 0.094 4.078 3.960 0.039 0.000 0.323 167 G C 0.516 175.358 174.900 -0.097 0.000 1.211 167 G CA -0.492 44.593 45.100 -0.024 0.000 0.979 167 G HN 0.617 nan 8.290 nan 0.000 0.490 168 N N -1.148 117.571 118.700 0.032 0.000 2.289 168 N HA -0.177 4.586 4.740 0.039 0.000 0.184 168 N C 1.885 177.304 175.510 -0.152 0.000 1.016 168 N CA 2.094 55.169 53.050 0.042 0.000 0.872 168 N CB -0.327 38.272 38.487 0.186 0.000 0.973 168 N HN 0.652 nan 8.380 nan 0.000 0.433 169 Y N -1.096 118.865 120.300 -0.566 0.000 2.439 169 Y HA 0.189 4.761 4.550 0.036 0.000 0.292 169 Y C 1.515 177.167 175.900 -0.413 0.000 1.130 169 Y CA 0.658 58.029 58.100 -1.214 0.000 1.254 169 Y CB -0.393 37.088 38.460 -1.632 0.000 1.000 169 Y HN 0.041 nan 8.280 nan 0.000 0.554 170 L N -0.049 120.701 121.223 -0.789 0.000 2.408 170 L HA 0.153 4.517 4.340 0.039 0.000 0.215 170 L C 2.762 179.539 176.870 -0.155 0.000 1.081 170 L CA 0.475 55.031 54.840 -0.472 0.000 0.840 170 L CB -0.315 41.371 42.059 -0.622 0.000 1.002 170 L HN 0.141 nan 8.230 nan 0.000 0.468 171 R N 1.011 121.444 120.500 -0.112 0.000 2.070 171 R HA -0.149 4.214 4.340 0.039 0.000 0.233 171 R C 2.303 178.677 176.300 0.124 0.000 1.137 171 R CA 2.141 58.270 56.100 0.048 0.000 0.945 171 R CB -0.281 30.093 30.300 0.124 0.000 0.845 171 R HN 0.294 nan 8.270 nan 0.000 0.430 172 V N -0.612 119.355 119.914 0.088 0.000 2.343 172 V HA -0.142 4.001 4.120 0.039 0.000 0.247 172 V C 1.914 178.113 176.094 0.175 0.000 1.051 172 V CA 1.726 64.068 62.300 0.070 0.000 1.036 172 V CB -0.578 31.259 31.823 0.024 0.000 0.654 172 V HN 0.249 nan 8.190 nan 0.000 0.451 173 E N 0.729 121.040 120.200 0.184 0.000 2.072 173 E HA -0.083 4.291 4.350 0.039 0.000 0.191 173 E C 2.289 179.082 176.600 0.320 0.000 0.985 173 E CA 1.840 58.417 56.400 0.295 0.000 0.801 173 E CB -0.354 29.561 29.700 0.359 0.000 0.750 173 E HN 0.690 nan 8.360 nan 0.000 0.452 174 I N 1.017 121.711 120.570 0.207 0.000 2.163 174 I HA -0.288 3.905 4.170 0.039 0.000 0.243 174 I C 2.446 178.654 176.117 0.153 0.000 1.085 174 I CA 1.061 62.452 61.300 0.152 0.000 1.347 174 I CB -0.284 37.757 38.000 0.067 0.000 1.044 174 I HN 0.057 nan 8.210 nan 0.000 0.408 175 L N -1.122 120.219 121.223 0.196 0.000 2.156 175 L HA -0.190 4.173 4.340 0.039 0.000 0.208 175 L C 2.356 179.382 176.870 0.260 0.000 1.095 175 L CA 1.054 56.022 54.840 0.213 0.000 0.770 175 L CB -0.542 41.715 42.059 0.331 0.000 0.914 175 L HN 0.445 nan 8.230 nan 0.000 0.439 176 W N 1.587 122.975 121.300 0.147 0.000 2.519 176 W HA -0.186 4.472 4.660 -0.004 0.000 0.266 176 W C 2.575 179.164 176.519 0.116 0.000 1.253 176 W CA 1.214 58.650 57.345 0.151 0.000 1.274 176 W CB 0.112 29.658 29.460 0.144 0.000 1.114 176 W HN 0.254 nan 8.180 nan 0.000 0.596 177 Q N 0.434 120.296 119.800 0.103 0.000 2.378 177 Q HA -0.094 4.270 4.340 0.039 0.000 0.205 177 Q C 1.172 177.071 176.000 -0.169 0.000 0.954 177 Q CA 1.949 57.690 55.803 -0.104 0.000 0.901 177 Q CB -0.411 28.396 28.738 0.115 0.000 0.981 177 Q HN 0.226 nan 8.270 nan 0.000 0.483 178 V N -3.669 116.184 119.914 -0.101 0.000 3.319 178 V HA 0.555 4.699 4.120 0.039 0.000 0.317 178 V C 0.948 176.980 176.094 -0.104 0.000 1.411 178 V CA -0.076 62.163 62.300 -0.102 0.000 1.112 178 V CB -0.211 31.566 31.823 -0.077 0.000 1.031 178 V HN 0.337 nan 8.190 nan 0.000 0.448 179 G N 1.401 110.125 108.800 -0.127 0.000 2.323 179 G HA2 -0.239 3.744 3.960 0.039 0.000 0.292 179 G HA3 -0.239 3.744 3.960 0.039 0.000 0.292 179 G C -0.294 174.616 174.900 0.017 0.000 1.040 179 G CA 0.945 46.009 45.100 -0.061 0.000 0.942 179 G HN 0.636 nan 8.290 nan 0.000 0.506 180 L N 0.247 121.522 121.223 0.087 0.000 2.362 180 L HA 0.659 5.022 4.340 0.039 0.000 0.271 180 L C 1.105 178.149 176.870 0.290 0.000 1.002 180 L CA -0.701 54.233 54.840 0.157 0.000 0.818 180 L CB 2.093 44.229 42.059 0.128 0.000 1.298 180 L HN 0.344 nan 8.230 nan 0.000 0.420 181 T N -1.843 112.880 114.554 0.280 0.000 2.816 181 T HA 0.222 4.596 4.350 0.039 0.000 0.282 181 T C 1.154 175.928 174.700 0.123 0.000 0.993 181 T CA -0.126 62.062 62.100 0.147 0.000 0.994 181 T CB 1.462 70.300 68.868 -0.050 0.000 1.025 181 T HN 0.730 nan 8.240 nan 0.000 0.529 182 G N 0.309 109.008 108.800 -0.168 0.000 2.848 182 G HA2 -0.043 3.940 3.960 0.039 0.000 0.208 182 G HA3 -0.043 3.940 3.960 0.039 0.000 0.208 182 G C 0.896 175.660 174.900 -0.227 0.000 1.152 182 G CA 0.111 45.071 45.100 -0.234 0.000 0.789 182 G HN 0.904 nan 8.290 nan 0.000 0.531 183 N N -1.268 117.283 118.700 -0.249 0.000 2.270 183 N HA 0.046 4.809 4.740 0.039 0.000 0.198 183 N C 0.402 175.700 175.510 -0.353 0.000 1.117 183 N CA -0.356 52.514 53.050 -0.300 0.000 0.845 183 N CB -0.012 38.287 38.487 -0.315 0.000 0.980 183 N HN 0.177 nan 8.380 nan 0.000 0.486 184 H N 0.454 119.351 119.070 -0.289 0.000 2.505 184 H HA 0.411 4.990 4.556 0.039 0.000 0.355 184 H C -0.322 174.368 175.328 -1.065 0.000 1.179 184 H CA 0.002 55.794 56.048 -0.427 0.000 1.343 184 H CB 1.242 30.949 29.762 -0.093 0.000 1.501 184 H HN 0.013 nan 8.280 nan 0.000 0.569 185 K N -0.146 119.904 120.400 -0.584 0.000 2.267 185 K HA 0.416 4.760 4.320 0.039 0.000 0.246 185 K C 0.540 176.977 176.600 -0.273 0.000 0.954 185 K CA -0.438 55.474 56.287 -0.626 0.000 0.824 185 K CB 1.751 34.090 32.500 -0.268 0.000 1.167 185 K HN 0.604 nan 8.250 nan 0.000 0.431 186 A N 1.879 124.683 122.820 -0.027 0.000 2.178 186 A HA -0.157 4.187 4.320 0.039 0.000 0.218 186 A C 1.252 178.904 177.584 0.113 0.000 1.157 186 A CA 1.561 53.746 52.037 0.246 0.000 0.689 186 A CB -0.593 18.562 19.000 0.257 0.000 0.787 186 A HN 0.715 nan 8.150 nan 0.000 0.465 187 K N -1.157 119.264 120.400 0.035 0.000 2.404 187 K HA 0.081 4.424 4.320 0.039 0.000 0.194 187 K C -0.511 176.104 176.600 0.026 0.000 1.023 187 K CA 0.684 56.986 56.287 0.026 0.000 1.094 187 K CB 0.218 32.719 32.500 0.002 0.000 0.841 187 K HN 0.138 nan 8.250 nan 0.000 0.523 188 D N 1.524 121.948 120.400 0.040 0.000 2.615 188 D HA 0.207 4.870 4.640 0.039 0.000 0.236 188 D C -0.537 175.794 176.300 0.052 0.000 1.233 188 D CA 0.001 54.041 54.000 0.067 0.000 0.829 188 D CB 0.426 41.313 40.800 0.145 0.000 1.024 188 D HN 0.188 nan 8.370 nan 0.000 0.490 189 L N 1.361 122.608 121.223 0.040 0.000 2.385 189 L HA 0.272 4.635 4.340 0.039 0.000 0.273 189 L C 0.276 177.156 176.870 0.016 0.000 0.990 189 L CA -1.197 53.651 54.840 0.014 0.000 0.821 189 L CB 1.889 43.975 42.059 0.044 0.000 1.279 189 L HN -0.110 nan 8.230 nan 0.000 0.412 190 N N 1.844 120.544 118.700 0.000 0.000 2.288 190 N HA 0.166 4.929 4.740 0.039 0.000 0.237 190 N C 0.927 176.442 175.510 0.009 0.000 1.311 190 N CA 0.212 53.266 53.050 0.005 0.000 0.909 190 N CB 0.663 39.150 38.487 -0.001 0.000 1.167 190 N HN 0.649 nan 8.380 nan 0.000 0.476 191 A N 0.204 123.031 122.820 0.011 0.000 1.892 191 A HA -0.126 4.217 4.320 0.039 0.000 0.218 191 A C 2.238 179.829 177.584 0.012 0.000 1.188 191 A CA 2.427 54.473 52.037 0.015 0.000 0.631 191 A CB -1.711 17.297 19.000 0.014 0.000 0.822 191 A HN 0.902 nan 8.150 nan 0.000 0.447 192 A N -1.075 121.745 122.820 0.001 0.000 1.877 192 A HA -0.220 4.123 4.320 0.039 0.000 0.216 192 A C 2.150 179.726 177.584 -0.014 0.000 1.186 192 A CA 1.703 53.735 52.037 -0.008 0.000 0.620 192 A CB -0.610 18.379 19.000 -0.017 0.000 0.822 192 A HN 0.654 nan 8.150 nan 0.000 0.443 193 Q N -0.932 118.855 119.800 -0.021 0.000 2.084 193 Q HA -0.127 4.237 4.340 0.039 0.000 0.202 193 Q C 2.131 178.118 176.000 -0.022 0.000 0.978 193 Q CA 1.225 57.005 55.803 -0.038 0.000 0.844 193 Q CB -0.269 28.434 28.738 -0.058 0.000 0.898 193 Q HN 0.620 nan 8.270 nan 0.000 0.426 194 L N 1.124 122.350 121.223 0.005 0.000 2.046 194 L HA -0.210 4.153 4.340 0.039 0.000 0.208 194 L C 1.741 178.629 176.870 0.030 0.000 1.077 194 L CA 2.061 56.916 54.840 0.025 0.000 0.747 194 L CB -0.690 41.396 42.059 0.045 0.000 0.896 194 L HN 0.245 nan 8.230 nan 0.000 0.432 195 D N -0.423 120.004 120.400 0.045 0.000 2.183 195 D HA -0.101 4.562 4.640 0.039 0.000 0.203 195 D C 2.140 178.532 176.300 0.154 0.000 0.969 195 D CA 1.217 55.280 54.000 0.104 0.000 0.842 195 D CB 0.299 41.162 40.800 0.104 0.000 0.957 195 D HN 0.376 nan 8.370 nan 0.000 0.484 196 A N 0.204 123.052 122.820 0.047 0.000 1.877 196 A HA -0.121 4.223 4.320 0.039 0.000 0.216 196 A C 2.160 179.763 177.584 0.031 0.000 1.186 196 A CA 1.451 53.496 52.037 0.013 0.000 0.620 196 A CB -0.914 18.062 19.000 -0.040 0.000 0.822 196 A HN 0.381 nan 8.150 nan 0.000 0.443 197 L N -0.326 120.887 121.223 -0.017 0.000 2.093 197 L HA 0.025 4.388 4.340 0.039 0.000 0.208 197 L C 2.611 179.465 176.870 -0.028 0.000 1.085 197 L CA 2.079 56.879 54.840 -0.066 0.000 0.755 197 L CB -0.742 41.204 42.059 -0.188 0.000 0.904 197 L HN 0.328 nan 8.230 nan 0.000 0.435 198 A N -1.289 121.532 122.820 0.002 0.000 1.978 198 A HA -0.272 4.072 4.320 0.039 0.000 0.220 198 A C 2.023 179.559 177.584 -0.079 0.000 1.170 198 A CA 2.086 54.103 52.037 -0.034 0.000 0.636 198 A CB -0.951 18.026 19.000 -0.038 0.000 0.810 198 A HN 0.694 nan 8.150 nan 0.000 0.448 199 H N -1.172 117.873 119.070 -0.041 0.000 2.465 199 H HA 0.320 4.900 4.556 0.040 0.000 0.289 199 H C 2.403 177.713 175.328 -0.029 0.000 1.022 199 H CA 0.946 56.972 56.048 -0.037 0.000 1.340 199 H CB -0.060 29.682 29.762 -0.034 0.000 1.437 199 H HN 0.497 nan 8.280 nan 0.000 0.539 200 A N 0.967 123.844 122.820 0.095 0.000 1.858 200 A HA -0.147 4.197 4.320 0.039 0.000 0.216 200 A C 2.140 179.741 177.584 0.029 0.000 1.190 200 A CA 1.384 53.457 52.037 0.060 0.000 0.617 200 A CB -0.954 18.067 19.000 0.035 0.000 0.827 200 A HN 0.357 nan 8.150 nan 0.000 0.443 201 L N -0.950 120.268 121.223 -0.009 0.000 2.263 201 L HA -0.217 4.146 4.340 0.039 0.000 0.216 201 L C 2.232 179.069 176.870 -0.055 0.000 1.111 201 L CA 0.982 55.800 54.840 -0.037 0.000 0.773 201 L CB -0.464 41.565 42.059 -0.051 0.000 0.906 201 L HN 0.403 nan 8.230 nan 0.000 0.439 202 L N -1.963 119.232 121.223 -0.047 0.000 2.445 202 L HA 0.030 4.393 4.340 0.039 0.000 0.207 202 L C 2.305 179.167 176.870 -0.013 0.000 1.053 202 L CA 0.249 55.055 54.840 -0.057 0.000 0.841 202 L CB -0.212 41.797 42.059 -0.083 0.000 1.074 202 L HN 0.044 nan 8.230 nan 0.000 0.479 203 E N 0.982 121.198 120.200 0.027 0.000 2.051 203 E HA -0.247 4.126 4.350 0.039 0.000 0.192 203 E C 2.044 178.723 176.600 0.132 0.000 0.991 203 E CA 1.904 58.343 56.400 0.065 0.000 0.799 203 E CB -0.095 29.646 29.700 0.068 0.000 0.748 203 E HN 0.528 nan 8.360 nan 0.000 0.449 204 I N -1.791 118.863 120.570 0.141 0.000 2.439 204 I HA -0.010 4.183 4.170 0.039 0.000 0.251 204 I C -1.305 174.810 176.117 -0.002 0.000 1.139 204 I CA 0.731 62.151 61.300 0.199 0.000 1.438 204 I CB -1.195 36.953 38.000 0.247 0.000 1.085 204 I HN -0.052 nan 8.210 nan 0.000 0.427 205 P HA -0.035 nan 4.420 nan 0.000 0.216 205 P C 1.650 178.908 177.300 -0.070 0.000 1.153 205 P CA 1.629 64.663 63.100 -0.110 0.000 0.844 205 P CB -0.034 31.602 31.700 -0.107 0.000 0.787 206 R N -1.948 118.541 120.500 -0.017 0.000 2.115 206 R HA -0.054 4.309 4.340 0.039 0.000 0.226 206 R C 2.161 178.534 176.300 0.122 0.000 1.100 206 R CA 0.918 57.030 56.100 0.020 0.000 0.980 206 R CB -0.866 29.438 30.300 0.007 0.000 0.875 206 R HN 0.181 nan 8.270 nan 0.000 0.445 207 F N 1.350 121.256 119.950 -0.073 0.000 2.113 207 F HA -0.119 4.425 4.527 0.027 0.000 0.297 207 F C 2.424 178.097 175.800 -0.211 0.000 1.103 207 F CA 1.467 59.424 58.000 -0.072 0.000 1.248 207 F CB -0.888 38.106 39.000 -0.010 0.000 0.999 207 F HN -0.110 nan 8.300 nan 0.000 0.475 208 S N -0.656 114.678 115.700 -0.611 0.000 2.359 208 S HA -0.308 4.186 4.470 0.039 0.000 0.224 208 S C 2.155 176.504 174.600 -0.418 0.000 1.035 208 S CA 1.715 59.285 58.200 -1.049 0.000 1.018 208 S CB -1.076 61.538 63.200 -0.978 0.000 0.876 208 S HN 0.582 nan 8.310 nan 0.000 0.448 209 Y N 1.895 122.031 120.300 -0.273 0.000 2.153 209 Y HA 0.185 4.757 4.550 0.037 0.000 0.289 209 Y C 2.482 178.326 175.900 -0.094 0.000 1.127 209 Y CA 1.160 59.176 58.100 -0.139 0.000 1.131 209 Y CB -1.113 37.298 38.460 -0.083 0.000 0.995 209 Y HN 0.287 nan 8.280 nan 0.000 0.505 210 A N -0.597 122.378 122.820 0.258 0.000 2.032 210 A HA -0.230 4.113 4.320 0.039 0.000 0.221 210 A C 1.963 179.562 177.584 0.025 0.000 1.165 210 A CA 2.432 54.576 52.037 0.179 0.000 0.645 210 A CB -1.375 17.743 19.000 0.197 0.000 0.807 210 A HN 0.618 nan 8.150 nan 0.000 0.453 211 T N -3.643 110.887 114.554 -0.040 0.000 3.129 211 T HA 0.315 4.688 4.350 0.039 0.000 0.267 211 T C 0.506 175.135 174.700 -0.117 0.000 1.018 211 T CA -0.279 61.789 62.100 -0.054 0.000 0.903 211 T CB -0.273 68.591 68.868 -0.008 0.000 1.067 211 T HN 0.434 nan 8.240 nan 0.000 0.549 212 R N 0.795 121.182 120.500 -0.190 0.000 2.623 212 R HA 0.466 4.829 4.340 0.039 0.000 0.271 212 R C 0.400 176.622 176.300 -0.130 0.000 1.043 212 R CA 0.306 56.298 56.100 -0.179 0.000 1.083 212 R CB 0.027 30.180 30.300 -0.245 0.000 0.974 212 R HN 0.427 nan 8.270 nan 0.000 0.436 213 G N 2.339 111.090 108.800 -0.081 0.000 2.454 213 G HA2 0.291 4.274 3.960 0.039 0.000 0.329 213 G HA3 0.291 4.274 3.960 0.039 0.000 0.329 213 G C -1.122 173.751 174.900 -0.044 0.000 1.177 213 G CA -0.813 44.254 45.100 -0.055 0.000 0.951 213 G HN 0.580 nan 8.290 nan 0.000 0.485 214 Q N -0.974 118.808 119.800 -0.031 0.000 2.730 214 Q HA 0.244 4.608 4.340 0.039 0.000 0.255 214 Q C 0.892 176.892 176.000 0.000 0.000 1.155 214 Q CA -0.119 55.672 55.803 -0.019 0.000 1.035 214 Q CB 0.125 28.859 28.738 -0.007 0.000 1.335 214 Q HN 0.652 nan 8.270 nan 0.000 0.556 215 V N -1.748 118.167 119.914 0.002 0.000 2.649 215 V HA 0.212 4.355 4.120 0.039 0.000 0.292 215 V C 0.031 176.142 176.094 0.028 0.000 1.055 215 V CA -0.364 61.943 62.300 0.012 0.000 1.023 215 V CB 0.975 32.801 31.823 0.004 0.000 0.992 215 V HN 0.815 nan 8.190 nan 0.000 0.480 216 D N 0.280 120.703 120.400 0.038 0.000 3.028 216 D HA -0.252 4.412 4.640 0.039 0.000 0.207 216 D C 1.137 177.497 176.300 0.100 0.000 1.100 216 D CA 1.484 55.516 54.000 0.052 0.000 0.995 216 D CB -0.810 40.008 40.800 0.032 0.000 1.108 216 D HN 1.012 nan 8.370 nan 0.000 0.421 217 E N 1.206 121.475 120.200 0.115 0.000 2.150 217 E HA -0.197 4.177 4.350 0.039 0.000 0.193 217 E C 1.630 178.348 176.600 0.197 0.000 0.985 217 E CA 1.493 58.020 56.400 0.210 0.000 0.814 217 E CB 0.022 29.799 29.700 0.128 0.000 0.752 217 E HN 0.525 nan 8.360 nan 0.000 0.466 218 N N 0.903 119.669 118.700 0.110 0.000 2.430 218 N HA -0.181 4.582 4.740 0.039 0.000 0.186 218 N C 1.258 176.818 175.510 0.085 0.000 1.032 218 N CA 0.798 53.890 53.050 0.069 0.000 0.893 218 N CB -0.130 38.385 38.487 0.047 0.000 0.957 218 N HN 0.024 nan 8.380 nan 0.000 0.442 219 K N 0.236 120.720 120.400 0.139 0.000 2.280 219 K HA -0.138 4.205 4.320 0.039 0.000 0.202 219 K C 0.855 177.567 176.600 0.186 0.000 1.047 219 K CA 1.184 57.549 56.287 0.130 0.000 0.942 219 K CB -0.423 32.143 32.500 0.109 0.000 0.739 219 K HN 0.761 nan 8.250 nan 0.000 0.457 220 H N -2.564 116.535 119.070 0.049 0.000 3.367 220 H HA 0.178 4.760 4.556 0.043 0.000 0.257 220 H C -0.669 174.734 175.328 0.125 0.000 1.201 220 H CA -0.341 55.744 56.048 0.062 0.000 1.102 220 H CB -0.051 29.741 29.762 0.051 0.000 1.656 220 H HN 0.097 nan 8.280 nan 0.000 0.662 221 H N 0.115 118.978 119.070 -0.344 0.000 3.159 221 H HA 0.329 4.910 4.556 0.042 0.000 0.313 221 H C -1.015 174.208 175.328 -0.176 0.000 1.071 221 H CA 0.146 55.998 56.048 -0.328 0.000 1.451 221 H CB 1.517 30.948 29.762 -0.551 0.000 2.075 221 H HN 0.431 nan 8.280 nan 0.000 0.443 222 G N 2.649 111.141 108.800 -0.512 0.000 2.380 222 G HA2 0.487 4.471 3.960 0.039 0.000 0.262 222 G HA3 0.487 4.471 3.960 0.039 0.000 0.262 222 G C 0.203 174.928 174.900 -0.292 0.000 1.243 222 G CA 0.128 45.043 45.100 -0.308 0.000 0.865 222 G HN 0.752 nan 8.290 nan 0.000 0.513 223 A N 1.962 124.741 122.820 -0.070 0.000 2.507 223 A HA 0.250 4.593 4.320 0.039 0.000 0.235 223 A C 1.549 179.118 177.584 -0.026 0.000 1.070 223 A CA -0.279 51.764 52.037 0.009 0.000 0.768 223 A CB 0.340 19.333 19.000 -0.011 0.000 1.011 223 A HN 0.946 nan 8.150 nan 0.000 0.502 224 L N 1.315 122.569 121.223 0.052 0.000 2.093 224 L HA 0.090 4.453 4.340 0.039 0.000 0.208 224 L C 0.837 177.753 176.870 0.078 0.000 1.085 224 L CA 1.385 56.281 54.840 0.093 0.000 0.755 224 L CB -0.612 41.564 42.059 0.194 0.000 0.904 224 L HN 0.648 nan 8.230 nan 0.000 0.435 225 F N 2.479 122.268 119.950 -0.268 0.000 2.444 225 F HA 0.413 4.971 4.527 0.050 0.000 0.360 225 F C 0.095 175.653 175.800 -0.402 0.000 1.106 225 F CA -0.656 57.019 58.000 -0.542 0.000 1.170 225 F CB 0.022 38.383 39.000 -1.066 0.000 1.113 225 F HN -0.116 nan 8.300 nan 0.000 0.521 226 R N 6.024 125.981 120.500 -0.905 0.000 2.514 226 R HA 0.322 4.686 4.340 0.039 0.000 0.301 226 R C -1.147 174.549 176.300 -1.008 0.000 0.962 226 R CA -0.915 54.726 56.100 -0.766 0.000 0.882 226 R CB 1.135 31.228 30.300 -0.345 0.000 1.143 226 R HN 0.525 nan 8.270 nan 0.000 0.452 227 F N 1.887 121.487 119.950 -0.584 0.000 2.459 227 F HA 0.161 4.713 4.527 0.041 0.000 0.346 227 F C 1.812 177.382 175.800 -0.384 0.000 1.128 227 F CA 0.240 57.993 58.000 -0.411 0.000 1.268 227 F CB 0.686 39.606 39.000 -0.134 0.000 1.161 227 F HN 0.205 nan 8.300 nan 0.000 0.583 228 K N 1.425 121.686 120.400 -0.233 0.000 2.365 228 K HA 0.153 4.496 4.320 0.039 0.000 0.195 228 K C 1.054 177.322 176.600 -0.554 0.000 1.079 228 K CA 0.992 56.914 56.287 -0.608 0.000 0.979 228 K CB 0.374 32.034 32.500 -1.400 0.000 0.929 228 K HN 0.534 nan 8.250 nan 0.000 0.523 229 V N -3.161 116.561 119.914 -0.320 0.000 3.380 229 V HA 0.337 4.480 4.120 0.039 0.000 0.277 229 V C 0.157 176.166 176.094 -0.141 0.000 1.590 229 V CA -0.539 61.642 62.300 -0.198 0.000 1.019 229 V CB -0.308 31.429 31.823 -0.143 0.000 0.828 229 V HN -0.028 nan 8.190 nan 0.000 0.427 230 F N 3.936 123.629 119.950 -0.428 0.000 2.506 230 F HA 0.564 5.111 4.527 0.034 0.000 0.371 230 F C 1.012 176.370 175.800 -0.738 0.000 1.078 230 F CA 0.152 57.602 58.000 -0.917 0.000 1.195 230 F CB -0.498 37.826 39.000 -1.127 0.000 1.099 230 F HN 0.450 nan 8.300 nan 0.000 0.548 231 H N 3.825 121.968 119.070 -1.545 0.000 2.862 231 H HA -0.187 4.392 4.556 0.038 0.000 0.290 231 H C 0.292 175.425 175.328 -0.325 0.000 1.211 231 H CA 0.915 56.492 56.048 -0.785 0.000 1.140 231 H CB -1.212 28.051 29.762 -0.831 0.000 1.341 231 H HN 0.694 nan 8.280 nan 0.000 0.392 232 R N 1.168 121.615 120.500 -0.087 0.000 2.727 232 R HA 0.080 4.444 4.340 0.039 0.000 0.410 232 R C -0.410 175.873 176.300 -0.028 0.000 1.101 232 R CA -0.183 55.880 56.100 -0.062 0.000 1.045 232 R CB 0.707 30.944 30.300 -0.104 0.000 1.380 232 R HN 0.265 nan 8.270 nan 0.000 0.587 233 D N 0.089 120.501 120.400 0.020 0.000 2.325 233 D HA 0.184 4.847 4.640 0.039 0.000 0.251 233 D C 1.024 177.280 176.300 -0.074 0.000 1.196 233 D CA 0.236 54.209 54.000 -0.045 0.000 0.866 233 D CB 1.565 42.324 40.800 -0.068 0.000 1.101 233 D HN 0.312 nan 8.370 nan 0.000 0.476 234 G N 0.774 109.521 108.800 -0.089 0.000 2.253 234 G HA2 -0.134 3.849 3.960 0.039 0.000 0.209 234 G HA3 -0.134 3.849 3.960 0.039 0.000 0.209 234 G C 0.329 175.191 174.900 -0.063 0.000 0.997 234 G CA 0.170 45.226 45.100 -0.074 0.000 0.640 234 G HN 0.937 nan 8.290 nan 0.000 0.496 235 E N 1.084 121.245 120.200 -0.065 0.000 2.250 235 E HA 0.799 5.172 4.350 0.039 0.000 0.265 235 E C -2.682 173.885 176.600 -0.056 0.000 1.033 235 E CA -1.307 55.058 56.400 -0.057 0.000 0.888 235 E CB 0.664 30.327 29.700 -0.062 0.000 1.151 235 E HN 0.292 nan 8.360 nan 0.000 0.412 236 P HA 0.290 nan 4.420 nan 0.000 0.276 236 P C -0.481 176.807 177.300 -0.020 0.000 1.252 236 P CA -0.550 62.536 63.100 -0.022 0.000 0.802 236 P CB 0.978 32.673 31.700 -0.008 0.000 1.035 237 C N 2.651 121.965 119.300 0.024 0.000 2.281 237 C HA 0.157 4.640 4.460 0.039 0.000 0.336 237 C C 2.094 177.162 174.990 0.130 0.000 1.217 237 C CA -0.204 58.860 59.018 0.076 0.000 1.730 237 C CB -1.893 25.962 27.740 0.192 0.000 2.338 237 C HN 0.811 nan 8.230 nan 0.000 0.521 238 E N 3.595 123.855 120.200 0.101 0.000 2.324 238 E HA -0.268 4.105 4.350 0.039 0.000 0.205 238 E C 1.724 178.447 176.600 0.205 0.000 1.031 238 E CA 1.386 57.866 56.400 0.132 0.000 0.836 238 E CB -0.014 29.757 29.700 0.119 0.000 0.742 238 E HN 0.779 nan 8.360 nan 0.000 0.491 239 R N 0.016 120.704 120.500 0.312 0.000 2.033 239 R HA -0.013 4.350 4.340 0.039 0.000 0.219 239 R C 2.640 179.024 176.300 0.140 0.000 1.223 239 R CA 1.575 57.815 56.100 0.233 0.000 0.971 239 R CB -0.900 29.558 30.300 0.263 0.000 0.855 239 R HN 0.481 nan 8.270 nan 0.000 0.452 240 C N -2.647 116.742 119.300 0.148 0.000 2.791 240 C HA 0.497 4.980 4.460 0.039 0.000 0.288 240 C C 1.506 176.543 174.990 0.078 0.000 1.271 240 C CA 0.367 59.443 59.018 0.097 0.000 1.726 240 C CB 0.299 28.096 27.740 0.094 0.000 2.145 240 C HN 0.695 nan 8.230 nan 0.000 0.572 241 G N 1.147 109.999 108.800 0.086 0.000 2.176 241 G HA2 -0.175 3.808 3.960 0.039 0.000 0.232 241 G HA3 -0.175 3.808 3.960 0.039 0.000 0.232 241 G C 0.083 175.006 174.900 0.038 0.000 0.986 241 G CA 0.257 45.389 45.100 0.053 0.000 0.643 241 G HN 0.706 nan 8.290 nan 0.000 0.522 242 S N 1.005 116.735 115.700 0.051 0.000 2.579 242 S HA 0.516 5.010 4.470 0.039 0.000 0.275 242 S C 0.841 175.438 174.600 -0.005 0.000 1.345 242 S CA -0.311 57.905 58.200 0.027 0.000 1.031 242 S CB 0.975 64.203 63.200 0.047 0.000 0.892 242 S HN 0.295 nan 8.310 nan 0.000 0.529 243 I N 2.763 123.313 120.570 -0.034 0.000 2.436 243 I HA 0.118 4.311 4.170 0.039 0.000 0.289 243 I C 0.396 176.436 176.117 -0.129 0.000 1.083 243 I CA -0.091 61.168 61.300 -0.068 0.000 1.372 243 I CB -0.402 37.558 38.000 -0.067 0.000 1.408 243 I HN 0.553 nan 8.210 nan 0.000 0.516 244 I N 7.285 127.771 120.570 -0.141 0.000 2.668 244 I HA -0.035 4.158 4.170 0.039 0.000 0.285 244 I C 1.042 176.966 176.117 -0.321 0.000 1.168 244 I CA 0.391 61.556 61.300 -0.224 0.000 1.424 244 I CB 0.281 38.193 38.000 -0.147 0.000 1.377 244 I HN 0.576 nan 8.210 nan 0.000 0.560 245 E N 6.653 126.486 120.200 -0.612 0.000 2.405 245 E HA 0.649 5.022 4.350 0.039 0.000 0.249 245 E C -0.726 175.460 176.600 -0.690 0.000 1.028 245 E CA -1.140 54.862 56.400 -0.662 0.000 0.897 245 E CB 1.775 30.981 29.700 -0.823 0.000 1.262 245 E HN 0.502 nan 8.360 nan 0.000 0.442 246 K N -0.606 119.529 120.400 -0.442 0.000 2.569 246 K HA 0.216 4.559 4.320 0.039 0.000 0.259 246 K C -1.123 175.511 176.600 0.058 0.000 0.932 246 K CA -0.724 55.422 56.287 -0.235 0.000 0.833 246 K CB 1.483 33.549 32.500 -0.724 0.000 1.340 246 K HN 0.546 nan 8.250 nan 0.000 0.429 247 T N 0.137 114.869 114.554 0.296 0.000 2.899 247 T HA 0.147 4.520 4.350 0.039 0.000 0.295 247 T C 1.251 176.003 174.700 0.087 0.000 1.033 247 T CA 0.311 62.547 62.100 0.228 0.000 1.084 247 T CB 1.201 70.220 68.868 0.252 0.000 0.979 247 T HN 0.759 nan 8.240 nan 0.000 0.532 248 T N -0.731 113.865 114.554 0.070 0.000 2.896 248 T HA 0.181 4.554 4.350 0.039 0.000 0.238 248 T C 1.971 176.703 174.700 0.054 0.000 1.045 248 T CA 0.461 62.586 62.100 0.042 0.000 1.248 248 T CB -1.265 67.621 68.868 0.031 0.000 0.955 248 T HN 1.228 nan 8.240 nan 0.000 0.416 249 L N 2.893 124.143 121.223 0.046 0.000 3.131 249 L HA 0.500 4.864 4.340 0.039 0.000 0.307 249 L C 0.615 177.511 176.870 0.044 0.000 1.045 249 L CA 0.475 55.337 54.840 0.037 0.000 1.162 249 L CB -2.442 39.634 42.059 0.029 0.000 1.596 249 L HN 1.153 nan 8.230 nan 0.000 0.411 250 S N -0.506 115.224 115.700 0.050 0.000 2.580 250 S HA 0.591 5.084 4.470 0.039 0.000 0.281 250 S C 0.450 175.096 174.600 0.077 0.000 1.129 250 S CA 0.078 58.319 58.200 0.067 0.000 0.862 250 S CB 0.861 64.118 63.200 0.095 0.000 1.090 250 S HN 0.830 nan 8.310 nan 0.000 0.451 251 S N 1.647 117.397 115.700 0.083 0.000 2.374 251 S HA 0.177 4.670 4.470 0.039 0.000 0.207 251 S C 0.404 175.077 174.600 0.122 0.000 1.042 251 S CA 0.410 58.663 58.200 0.089 0.000 1.034 251 S CB -0.372 62.875 63.200 0.079 0.000 1.018 251 S HN 0.738 nan 8.310 nan 0.000 0.419 252 R N 2.038 122.635 120.500 0.161 0.000 2.265 252 R HA 0.405 4.768 4.340 0.039 0.000 0.328 252 R C -3.071 173.399 176.300 0.284 0.000 0.969 252 R CA -2.542 53.690 56.100 0.220 0.000 0.832 252 R CB 0.336 30.774 30.300 0.230 0.000 1.139 252 R HN 0.185 nan 8.270 nan 0.000 0.457 253 P HA -0.142 nan 4.420 nan 0.000 0.253 253 P C -0.479 177.052 177.300 0.384 0.000 1.159 253 P CA 0.536 63.793 63.100 0.261 0.000 0.779 253 P CB -0.048 31.807 31.700 0.258 0.000 0.745 254 F N 5.089 125.131 119.950 0.153 0.000 2.382 254 F HA 0.433 4.985 4.527 0.042 0.000 0.331 254 F C -0.332 175.588 175.800 0.199 0.000 1.121 254 F CA 0.103 58.272 58.000 0.282 0.000 1.183 254 F CB 0.539 39.666 39.000 0.212 0.000 1.207 254 F HN 0.256 nan 8.300 nan 0.000 0.555 255 Y N 3.341 123.378 120.300 -0.438 0.000 2.457 255 Y HA 0.477 5.050 4.550 0.039 0.000 0.343 255 Y C -1.062 174.731 175.900 -0.179 0.000 0.994 255 Y CA -1.111 56.899 58.100 -0.151 0.000 1.031 255 Y CB 1.234 39.639 38.460 -0.091 0.000 1.246 255 Y HN 0.750 nan 8.280 nan 0.000 0.449 256 W N 1.537 122.811 121.300 -0.043 0.000 2.926 256 W HA 0.594 5.277 4.660 0.038 0.000 0.361 256 W C -2.311 174.320 176.519 0.186 0.000 1.195 256 W CA -1.682 55.729 57.345 0.111 0.000 1.177 256 W CB 0.708 30.339 29.460 0.286 0.000 1.453 256 W HN 0.750 nan 8.180 nan 0.000 0.571 257 C N 5.575 125.038 119.300 0.272 0.000 2.239 257 C HA 0.454 4.937 4.460 0.039 0.000 0.323 257 C C -0.452 174.691 174.990 0.256 0.000 1.205 257 C CA -2.077 57.012 59.018 0.119 0.000 1.584 257 C CB 0.166 28.119 27.740 0.353 0.000 2.201 257 C HN 0.475 nan 8.230 nan 0.000 0.475 258 P HA -0.026 nan 4.420 nan 0.000 0.226 258 P C 1.315 178.775 177.300 0.267 0.000 1.146 258 P CA 1.697 65.020 63.100 0.373 0.000 0.773 258 P CB 0.118 31.946 31.700 0.213 0.000 0.772 259 G N 0.716 109.629 108.800 0.188 0.000 2.425 259 G HA2 -0.200 3.783 3.960 0.039 0.000 0.213 259 G HA3 -0.200 3.783 3.960 0.039 0.000 0.213 259 G C 1.458 176.454 174.900 0.159 0.000 1.201 259 G CA 1.062 46.249 45.100 0.145 0.000 0.799 259 G HN 0.456 nan 8.290 nan 0.000 0.534 260 C N -0.944 118.481 119.300 0.209 0.000 2.974 260 C HA 0.592 5.075 4.460 0.039 0.000 0.282 260 C C 0.469 175.623 174.990 0.274 0.000 1.292 260 C CA -1.009 58.121 59.018 0.185 0.000 1.710 260 C CB -1.040 26.768 27.740 0.113 0.000 2.036 260 C HN 0.262 nan 8.230 nan 0.000 0.629 261 Q N 2.088 122.116 119.800 0.380 0.000 2.322 261 Q HA 0.573 4.937 4.340 0.039 0.000 0.265 261 Q C -0.391 175.893 176.000 0.473 0.000 0.985 261 Q CA 0.019 56.070 55.803 0.414 0.000 0.849 261 Q CB 1.478 30.520 28.738 0.507 0.000 1.274 261 Q HN 0.831 nan 8.270 nan 0.000 0.449 262 H N 0.000 119.191 119.070 0.202 0.000 2.539 262 H HA 0.000 4.578 4.556 0.037 0.000 0.296 262 H CA 0.000 56.150 56.048 0.171 0.000 1.023 262 H CB 0.000 29.845 29.762 0.138 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496