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 1br6_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIFPKQYPII NFTTAGATVQ SYTNFIRAVR GRLTTGADVR HEIPVLPNRV DATA SEQUENCE GLPINQRFIL VELSNHAELS VTLALDVTNA YVVGYRAGNS AYFFHPDNQE DATA SEQUENCE DAEAITHLFT DVQNRYTFAF GGNYDRLEQL AGNLRENIEL GNGPLEEAIS DATA SEQUENCE ALYYYSTGGT QLPTLARSFI ICIQMISEAA RFQYIEGEMR TRIRYNRRSA DATA SEQUENCE PDPSVITLEN SWGRLSTAIQ ESNQGAFASP IQLQRRNGSK FSVYDVSILI DATA SEQUENCE PIIALMVYRC APPPSSQF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.277 176.300 -0.038 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 I N -0.789 119.766 120.570 -0.026 0.000 3.654 1 I HA 0.678 4.713 4.170 -0.225 0.000 0.278 1 I C -0.810 175.327 176.117 0.034 0.000 1.193 1 I CA -0.300 61.010 61.300 0.017 0.000 1.087 1 I CB 1.612 39.636 38.000 0.040 0.000 1.372 1 I HN 0.254 nan 8.210 nan 0.000 0.507 2 F N 1.111 121.067 119.950 0.009 0.000 3.129 2 F HA 0.671 5.063 4.527 -0.225 0.000 0.326 2 F C -2.472 173.346 175.800 0.030 0.000 1.202 2 F CA -1.390 56.624 58.000 0.023 0.000 0.929 2 F CB 0.614 39.634 39.000 0.034 0.000 1.473 2 F HN 0.211 nan 8.300 nan 0.000 0.512 3 P HA 0.490 nan 4.420 nan 0.000 0.307 3 P C -1.938 175.307 177.300 -0.091 0.000 1.385 3 P CA -0.636 62.481 63.100 0.029 0.000 1.108 3 P CB 2.706 34.406 31.700 -0.000 0.000 1.505 4 K N 0.563 120.878 120.400 -0.141 0.000 6.365 4 K HA -0.118 4.067 4.320 -0.225 0.000 0.786 4 K C -1.222 175.064 176.600 -0.523 0.000 2.401 4 K CA 0.711 56.814 56.287 -0.308 0.000 1.752 4 K CB -1.279 30.985 32.500 -0.394 0.000 2.498 4 K HN 0.555 nan 8.250 nan 0.000 0.213 5 Q N 3.569 123.150 119.800 -0.365 0.000 2.278 5 Q HA 0.458 4.664 4.340 -0.225 0.000 0.257 5 Q C -0.585 175.235 176.000 -0.300 0.000 0.928 5 Q CA -0.395 55.255 55.803 -0.255 0.000 0.932 5 Q CB 0.612 29.309 28.738 -0.069 0.000 1.221 5 Q HN 0.380 nan 8.270 nan 0.000 0.434 6 Y N 1.939 122.276 120.300 0.060 0.000 2.304 6 Y HA 0.278 4.695 4.550 -0.222 0.000 0.327 6 Y C -1.735 174.210 175.900 0.075 0.000 1.209 6 Y CA -2.482 55.660 58.100 0.070 0.000 1.299 6 Y CB 0.075 38.586 38.460 0.085 0.000 1.249 6 Y HN 0.533 nan 8.280 nan 0.000 0.519 7 P HA 0.015 nan 4.420 nan 0.000 0.261 7 P C -0.741 176.664 177.300 0.176 0.000 1.173 7 P CA 0.627 63.822 63.100 0.158 0.000 0.760 7 P CB 0.289 32.068 31.700 0.132 0.000 0.783 8 I N 4.083 124.746 120.570 0.155 0.000 2.441 8 I HA 0.389 4.425 4.170 -0.225 0.000 0.295 8 I C 0.190 176.405 176.117 0.163 0.000 0.994 8 I CA -0.654 60.748 61.300 0.170 0.000 1.144 8 I CB 1.276 39.372 38.000 0.159 0.000 1.314 8 I HN 0.154 nan 8.210 nan 0.000 0.445 9 I N 6.187 126.876 120.570 0.198 0.000 2.465 9 I HA 0.349 4.384 4.170 -0.225 0.000 0.291 9 I C -0.408 175.870 176.117 0.268 0.000 1.014 9 I CA -0.460 60.980 61.300 0.234 0.000 1.093 9 I CB 1.453 39.606 38.000 0.256 0.000 1.267 9 I HN 0.516 nan 8.210 nan 0.000 0.431 10 N N 5.575 124.411 118.700 0.228 0.000 2.443 10 N HA 0.618 5.223 4.740 -0.225 0.000 0.293 10 N C -1.360 174.235 175.510 0.142 0.000 1.159 10 N CA -0.509 52.634 53.050 0.154 0.000 0.904 10 N CB 2.823 41.370 38.487 0.099 0.000 1.214 10 N HN 0.413 nan 8.380 nan 0.000 0.513 11 F N 0.006 119.831 119.950 -0.209 0.000 2.639 11 F HA 0.228 4.623 4.527 -0.221 0.000 0.320 11 F C -1.041 174.624 175.800 -0.225 0.000 1.128 11 F CA -0.475 57.319 58.000 -0.344 0.000 1.037 11 F CB 1.725 40.133 39.000 -0.987 0.000 1.288 11 F HN 0.291 nan 8.300 nan 0.000 0.463 12 T N 2.423 116.558 114.554 -0.699 0.000 2.856 12 T HA 0.362 4.578 4.350 -0.225 0.000 0.283 12 T C 0.941 175.123 174.700 -0.864 0.000 1.008 12 T CA 0.254 62.008 62.100 -0.576 0.000 0.997 12 T CB 1.426 70.111 68.868 -0.304 0.000 0.992 12 T HN 0.827 nan 8.240 nan 0.000 0.454 13 T N 1.682 115.961 114.554 -0.459 0.000 3.055 13 T HA 0.227 4.442 4.350 -0.225 0.000 0.265 13 T C 1.099 175.692 174.700 -0.178 0.000 1.111 13 T CA 0.398 62.331 62.100 -0.279 0.000 1.118 13 T CB -0.246 68.583 68.868 -0.064 0.000 0.909 13 T HN 0.763 nan 8.240 nan 0.000 0.501 14 A N 1.327 124.055 122.820 -0.153 0.000 2.541 14 A HA 0.544 4.730 4.320 -0.225 0.000 0.293 14 A C 1.570 179.105 177.584 -0.081 0.000 1.307 14 A CA 0.022 52.029 52.037 -0.049 0.000 0.978 14 A CB -1.534 17.397 19.000 -0.114 0.000 1.111 14 A HN 1.401 nan 8.150 nan 0.000 0.535 15 G N 1.464 110.247 108.800 -0.029 0.000 2.198 15 G HA2 0.129 3.954 3.960 -0.225 0.000 0.257 15 G HA3 0.129 3.954 3.960 -0.225 0.000 0.257 15 G C 0.525 175.384 174.900 -0.068 0.000 1.042 15 G CA 0.314 45.393 45.100 -0.034 0.000 0.791 15 G HN 2.155 nan 8.290 nan 0.000 0.502 16 A N 0.145 122.899 122.820 -0.111 0.000 2.567 16 A HA 0.595 4.780 4.320 -0.225 0.000 0.240 16 A C 1.132 178.723 177.584 0.012 0.000 1.053 16 A CA 1.537 53.514 52.037 -0.101 0.000 0.755 16 A CB 0.148 19.090 19.000 -0.096 0.000 0.978 16 A HN 1.957 nan 8.150 nan 0.000 0.507 17 T N -0.827 113.767 114.554 0.065 0.000 2.919 17 T HA 0.463 4.678 4.350 -0.225 0.000 0.282 17 T C 1.083 175.864 174.700 0.135 0.000 1.020 17 T CA -0.054 62.088 62.100 0.070 0.000 0.994 17 T CB 0.768 69.667 68.868 0.051 0.000 1.180 17 T HN 0.356 nan 8.240 nan 0.000 0.566 18 V N 0.974 120.942 119.914 0.091 0.000 2.295 18 V HA -0.165 3.821 4.120 -0.225 0.000 0.246 18 V C 3.025 179.220 176.094 0.169 0.000 1.049 18 V CA 2.427 64.799 62.300 0.121 0.000 1.024 18 V CB -0.960 30.888 31.823 0.042 0.000 0.648 18 V HN 1.000 nan 8.190 nan 0.000 0.447 19 Q N 0.372 120.245 119.800 0.122 0.000 2.084 19 Q HA -0.209 3.997 4.340 -0.225 0.000 0.202 19 Q C 2.357 178.454 176.000 0.161 0.000 0.978 19 Q CA 2.323 58.195 55.803 0.116 0.000 0.844 19 Q CB -0.168 28.617 28.738 0.079 0.000 0.898 19 Q HN 0.787 nan 8.270 nan 0.000 0.426 20 S N -0.836 114.982 115.700 0.197 0.000 2.387 20 S HA -0.176 4.159 4.470 -0.225 0.000 0.226 20 S C 1.853 176.720 174.600 0.445 0.000 1.026 20 S CA 0.840 59.196 58.200 0.260 0.000 0.972 20 S CB -0.700 62.614 63.200 0.190 0.000 0.814 20 S HN 0.608 nan 8.310 nan 0.000 0.477 21 Y N 3.001 123.517 120.300 0.360 0.000 2.220 21 Y HA -0.032 4.380 4.550 -0.229 0.000 0.291 21 Y C 2.497 178.508 175.900 0.185 0.000 1.129 21 Y CA 1.708 60.012 58.100 0.341 0.000 1.161 21 Y CB -0.973 37.642 38.460 0.258 0.000 0.997 21 Y HN 0.264 nan 8.280 nan 0.000 0.522 22 T N 0.909 115.532 114.554 0.114 0.000 2.684 22 T HA -0.221 3.995 4.350 -0.225 0.000 0.267 22 T C 1.673 176.348 174.700 -0.043 0.000 1.036 22 T CA 1.674 63.767 62.100 -0.013 0.000 1.148 22 T CB -0.387 68.519 68.868 0.063 0.000 0.863 22 T HN 0.369 nan 8.240 nan 0.000 0.436 23 N N 0.674 119.408 118.700 0.056 0.000 2.149 23 N HA -0.072 4.533 4.740 -0.225 0.000 0.188 23 N C 1.544 177.096 175.510 0.069 0.000 1.019 23 N CA 0.884 53.975 53.050 0.069 0.000 0.857 23 N CB -0.530 38.031 38.487 0.123 0.000 0.997 23 N HN 0.350 nan 8.380 nan 0.000 0.426 24 F N 1.963 121.876 119.950 -0.061 0.000 2.075 24 F HA -0.073 4.317 4.527 -0.228 0.000 0.297 24 F C 2.048 177.718 175.800 -0.217 0.000 1.113 24 F CA 0.994 58.924 58.000 -0.117 0.000 1.218 24 F CB -0.459 38.401 39.000 -0.233 0.000 0.984 24 F HN -0.125 nan 8.300 nan 0.000 0.472 25 I N 0.566 120.737 120.570 -0.665 0.000 2.361 25 I HA -0.218 3.817 4.170 -0.225 0.000 0.251 25 I C 2.442 178.319 176.117 -0.400 0.000 1.133 25 I CA 1.262 62.139 61.300 -0.706 0.000 1.413 25 I CB -1.292 36.320 38.000 -0.645 0.000 1.073 25 I HN 0.197 nan 8.210 nan 0.000 0.424 26 R N 0.547 120.899 120.500 -0.246 0.000 2.090 26 R HA 0.001 4.206 4.340 -0.225 0.000 0.228 26 R C 2.415 178.643 176.300 -0.120 0.000 1.110 26 R CA 1.296 57.312 56.100 -0.141 0.000 0.973 26 R CB -0.334 29.921 30.300 -0.074 0.000 0.869 26 R HN 0.339 nan 8.270 nan 0.000 0.440 27 A N 0.429 123.180 122.820 -0.114 0.000 1.898 27 A HA -0.104 4.081 4.320 -0.225 0.000 0.216 27 A C 2.263 179.784 177.584 -0.106 0.000 1.181 27 A CA 1.314 53.314 52.037 -0.062 0.000 0.620 27 A CB -0.578 18.426 19.000 0.006 0.000 0.819 27 A HN 0.108 nan 8.150 nan 0.000 0.442 28 V N 0.370 120.143 119.914 -0.237 0.000 2.287 28 V HA -0.315 3.671 4.120 -0.225 0.000 0.248 28 V C 2.686 178.695 176.094 -0.142 0.000 1.053 28 V CA 2.370 64.533 62.300 -0.229 0.000 1.027 28 V CB -0.849 30.704 31.823 -0.450 0.000 0.646 28 V HN 0.533 nan 8.190 nan 0.000 0.447 29 R N 0.065 120.475 120.500 -0.149 0.000 2.075 29 R HA -0.083 4.122 4.340 -0.225 0.000 0.232 29 R C 2.501 178.771 176.300 -0.049 0.000 1.126 29 R CA 1.403 57.451 56.100 -0.088 0.000 0.963 29 R CB -0.895 29.354 30.300 -0.085 0.000 0.858 29 R HN 0.590 nan 8.270 nan 0.000 0.435 30 G N 1.148 109.919 108.800 -0.049 0.000 2.450 30 G HA2 -0.237 3.588 3.960 -0.225 0.000 0.220 30 G HA3 -0.237 3.588 3.960 -0.225 0.000 0.220 30 G C 1.524 176.419 174.900 -0.009 0.000 1.130 30 G CA 0.287 45.373 45.100 -0.022 0.000 0.760 30 G HN 0.160 nan 8.290 nan 0.000 0.557 31 R N -0.520 119.974 120.500 -0.010 0.000 2.210 31 R HA 0.269 4.475 4.340 -0.225 0.000 0.203 31 R C 2.436 178.743 176.300 0.012 0.000 1.010 31 R CA 0.064 56.171 56.100 0.011 0.000 1.008 31 R CB -0.301 30.015 30.300 0.026 0.000 0.923 31 R HN 0.377 nan 8.270 nan 0.000 0.469 32 L N 0.252 121.474 121.223 -0.001 0.000 2.084 32 L HA -0.012 4.193 4.340 -0.225 0.000 0.202 32 L C 0.523 177.398 176.870 0.008 0.000 1.074 32 L CA 1.021 55.865 54.840 0.007 0.000 0.757 32 L CB -0.141 41.920 42.059 0.003 0.000 0.918 32 L HN 0.018 nan 8.230 nan 0.000 0.444 33 T N -0.977 113.580 114.554 0.006 0.000 2.744 33 T HA 0.202 4.418 4.350 -0.225 0.000 0.291 33 T C 0.405 175.107 174.700 0.003 0.000 0.957 33 T CA -0.524 61.581 62.100 0.008 0.000 1.002 33 T CB 1.076 69.952 68.868 0.013 0.000 0.919 33 T HN 0.116 nan 8.240 nan 0.000 0.468 34 T N 1.597 116.151 114.554 0.001 0.000 3.820 34 T HA 0.495 4.710 4.350 -0.225 0.000 0.224 34 T C 1.445 176.146 174.700 0.000 0.000 0.869 34 T CA -0.217 61.882 62.100 -0.002 0.000 0.932 34 T CB -0.929 67.933 68.868 -0.010 0.000 1.259 34 T HN 1.141 nan 8.240 nan 0.000 0.676 35 G N 1.017 109.819 108.800 0.003 0.000 2.833 35 G HA2 0.164 3.989 3.960 -0.225 0.000 0.260 35 G HA3 0.164 3.989 3.960 -0.225 0.000 0.260 35 G C -0.177 174.726 174.900 0.004 0.000 1.412 35 G CA -0.254 44.849 45.100 0.005 0.000 0.986 35 G HN 1.586 nan 8.290 nan 0.000 0.556 36 A N 0.121 122.942 122.820 0.001 0.000 2.497 36 A HA 0.602 4.787 4.320 -0.225 0.000 0.280 36 A C -1.255 176.320 177.584 -0.015 0.000 1.065 36 A CA 0.830 52.865 52.037 -0.003 0.000 0.781 36 A CB 1.602 20.600 19.000 -0.003 0.000 1.289 36 A HN 1.240 nan 8.150 nan 0.000 0.415 37 D N 2.296 122.691 120.400 -0.008 0.000 2.329 37 D HA 0.496 5.001 4.640 -0.225 0.000 0.232 37 D C -1.049 175.231 176.300 -0.033 0.000 1.088 37 D CA 0.068 54.056 54.000 -0.019 0.000 0.835 37 D CB 1.429 42.248 40.800 0.032 0.000 1.078 37 D HN 0.191 nan 8.370 nan 0.000 0.495 38 V N 5.616 125.489 119.914 -0.069 0.000 2.444 38 V HA 0.507 4.492 4.120 -0.225 0.000 0.294 38 V C -0.266 175.763 176.094 -0.108 0.000 1.022 38 V CA -0.811 61.451 62.300 -0.064 0.000 0.850 38 V CB 1.565 33.358 31.823 -0.049 0.000 0.992 38 V HN 0.445 nan 8.190 nan 0.000 0.426 39 R N 4.035 124.478 120.500 -0.094 0.000 2.437 39 R HA 0.471 4.677 4.340 -0.225 0.000 0.310 39 R C 0.114 176.365 176.300 -0.083 0.000 0.955 39 R CA -0.729 55.268 56.100 -0.172 0.000 0.851 39 R CB 0.742 30.971 30.300 -0.117 0.000 1.161 39 R HN 0.896 nan 8.270 nan 0.000 0.446 40 H N 1.973 121.033 119.070 -0.017 0.000 2.741 40 H HA -0.192 4.230 4.556 -0.225 0.000 0.305 40 H C -0.409 174.927 175.328 0.014 0.000 1.169 40 H CA 1.119 57.171 56.048 0.005 0.000 1.144 40 H CB -1.117 28.659 29.762 0.023 0.000 1.397 40 H HN 0.882 nan 8.280 nan 0.000 0.409 41 E N -2.159 118.076 120.200 0.059 0.000 2.868 41 E HA -0.212 4.003 4.350 -0.225 0.000 0.278 41 E C -0.232 176.401 176.600 0.055 0.000 1.009 41 E CA 0.926 57.355 56.400 0.049 0.000 0.856 41 E CB -0.960 28.774 29.700 0.058 0.000 1.428 41 E HN 0.529 nan 8.360 nan 0.000 0.423 42 I N 0.828 121.430 120.570 0.054 0.000 2.498 42 I HA 0.328 4.363 4.170 -0.225 0.000 0.290 42 I C -2.155 173.977 176.117 0.025 0.000 1.032 42 I CA -2.402 58.929 61.300 0.051 0.000 1.073 42 I CB 1.712 39.754 38.000 0.070 0.000 1.251 42 I HN -0.222 nan 8.210 nan 0.000 0.426 43 P HA 0.143 nan 4.420 nan 0.000 0.272 43 P C -0.795 176.515 177.300 0.017 0.000 1.223 43 P CA -0.133 62.975 63.100 0.014 0.000 0.784 43 P CB 1.398 33.108 31.700 0.018 0.000 0.923 44 V N 3.007 122.930 119.914 0.015 0.000 2.547 44 V HA 0.205 4.191 4.120 -0.225 0.000 0.299 44 V C 0.731 176.862 176.094 0.061 0.000 1.040 44 V CA -0.951 61.365 62.300 0.027 0.000 0.913 44 V CB 1.464 33.301 31.823 0.024 0.000 0.992 44 V HN 0.404 nan 8.190 nan 0.000 0.449 45 L N 5.679 126.949 121.223 0.079 0.000 2.452 45 L HA 0.412 4.618 4.340 -0.225 0.000 0.267 45 L C -2.139 174.770 176.870 0.066 0.000 1.188 45 L CA -1.573 53.316 54.840 0.082 0.000 0.821 45 L CB 0.103 42.233 42.059 0.120 0.000 1.102 45 L HN 0.449 nan 8.230 nan 0.000 0.470 46 P HA 0.011 nan 4.420 nan 0.000 0.265 46 P C -0.819 176.398 177.300 -0.138 0.000 1.193 46 P CA -0.132 62.928 63.100 -0.066 0.000 0.765 46 P CB 0.257 31.911 31.700 -0.076 0.000 0.823 47 N N 2.353 120.860 118.700 -0.322 0.000 2.497 47 N HA 0.006 4.612 4.740 -0.225 0.000 0.268 47 N C 1.331 176.659 175.510 -0.304 0.000 1.171 47 N CA 0.082 52.816 53.050 -0.527 0.000 0.948 47 N CB 0.264 38.147 38.487 -1.006 0.000 1.069 47 N HN 0.257 nan 8.380 nan 0.000 0.460 48 R N 2.757 123.118 120.500 -0.232 0.000 2.094 48 R HA -0.080 4.125 4.340 -0.225 0.000 0.239 48 R C -0.091 176.108 176.300 -0.169 0.000 1.137 48 R CA 1.177 57.175 56.100 -0.170 0.000 0.943 48 R CB -0.262 29.966 30.300 -0.119 0.000 0.850 48 R HN 0.444 nan 8.270 nan 0.000 0.433 49 V N 0.721 120.532 119.914 -0.172 0.000 2.572 49 V HA 0.238 4.223 4.120 -0.225 0.000 0.291 49 V C 1.143 177.145 176.094 -0.154 0.000 1.039 49 V CA 0.826 63.042 62.300 -0.139 0.000 1.055 49 V CB 0.928 32.683 31.823 -0.115 0.000 0.969 49 V HN 0.794 nan 8.190 nan 0.000 0.482 50 G N 3.762 112.487 108.800 -0.125 0.000 2.157 50 G HA2 -0.217 3.608 3.960 -0.225 0.000 0.248 50 G HA3 -0.217 3.608 3.960 -0.225 0.000 0.248 50 G C -0.338 174.487 174.900 -0.125 0.000 0.979 50 G CA 0.191 45.221 45.100 -0.116 0.000 0.650 50 G HN 0.753 nan 8.290 nan 0.000 0.529 51 L N 2.039 123.177 121.223 -0.142 0.000 2.257 51 L HA 0.700 4.905 4.340 -0.225 0.000 0.290 51 L C -1.674 175.109 176.870 -0.144 0.000 1.044 51 L CA -2.136 52.618 54.840 -0.144 0.000 0.810 51 L CB 0.670 42.629 42.059 -0.167 0.000 1.193 51 L HN -0.051 nan 8.230 nan 0.000 0.425 52 P HA 0.100 nan 4.420 nan 0.000 0.267 52 P C 0.772 177.974 177.300 -0.164 0.000 1.200 52 P CA -0.244 62.776 63.100 -0.133 0.000 0.772 52 P CB 0.492 32.127 31.700 -0.108 0.000 0.855 53 I N 0.439 120.886 120.570 -0.206 0.000 2.335 53 I HA -0.263 3.772 4.170 -0.225 0.000 0.251 53 I C 1.614 177.681 176.117 -0.083 0.000 1.129 53 I CA 1.391 62.546 61.300 -0.241 0.000 1.402 53 I CB -1.478 36.237 38.000 -0.474 0.000 1.069 53 I HN 0.278 nan 8.210 nan 0.000 0.424 54 N N 1.337 119.972 118.700 -0.109 0.000 2.417 54 N HA -0.236 4.369 4.740 -0.225 0.000 0.187 54 N C 1.338 176.865 175.510 0.028 0.000 1.027 54 N CA 1.190 54.193 53.050 -0.078 0.000 0.891 54 N CB -0.511 37.905 38.487 -0.119 0.000 0.956 54 N HN 0.616 nan 8.380 nan 0.000 0.442 55 Q N -0.919 118.884 119.800 0.005 0.000 2.171 55 Q HA 0.250 4.456 4.340 -0.225 0.000 0.218 55 Q C 1.313 177.274 176.000 -0.066 0.000 0.822 55 Q CA -0.254 55.554 55.803 0.008 0.000 0.987 55 Q CB 0.846 29.558 28.738 -0.043 0.000 1.144 55 Q HN 0.054 nan 8.270 nan 0.000 0.494 56 R N -0.173 120.217 120.500 -0.183 0.000 2.193 56 R HA 0.124 4.329 4.340 -0.225 0.000 0.213 56 R C -0.649 175.166 176.300 -0.809 0.000 1.055 56 R CA 0.966 56.718 56.100 -0.580 0.000 0.995 56 R CB 0.336 30.134 30.300 -0.837 0.000 0.893 56 R HN -0.015 nan 8.270 nan 0.000 0.459 57 F N -1.552 118.247 119.950 -0.252 0.000 2.620 57 F HA 0.524 4.915 4.527 -0.228 0.000 0.320 57 F C -0.498 175.185 175.800 -0.196 0.000 1.069 57 F CA -1.310 56.456 58.000 -0.391 0.000 0.953 57 F CB 1.320 39.823 39.000 -0.829 0.000 1.322 57 F HN -0.317 nan 8.300 nan 0.000 0.479 58 I N 1.425 122.070 120.570 0.125 0.000 2.865 58 I HA 0.546 4.581 4.170 -0.225 0.000 0.302 58 I C -1.682 174.522 176.117 0.145 0.000 1.140 58 I CA -0.579 60.811 61.300 0.150 0.000 1.021 58 I CB 2.007 40.078 38.000 0.119 0.000 1.233 58 I HN 0.299 nan 8.210 nan 0.000 0.427 59 L N 5.964 127.297 121.223 0.183 0.000 2.346 59 L HA 0.637 4.842 4.340 -0.225 0.000 0.276 59 L C -0.867 176.140 176.870 0.229 0.000 1.006 59 L CA -0.668 54.300 54.840 0.213 0.000 0.817 59 L CB 1.847 44.051 42.059 0.241 0.000 1.272 59 L HN 0.192 nan 8.230 nan 0.000 0.421 60 V N 3.106 123.172 119.914 0.253 0.000 2.349 60 V HA 0.348 4.333 4.120 -0.225 0.000 0.284 60 V C -0.144 176.091 176.094 0.235 0.000 1.014 60 V CA -0.734 61.736 62.300 0.282 0.000 0.826 60 V CB 1.614 33.635 31.823 0.330 0.000 1.009 60 V HN 0.735 nan 8.190 nan 0.000 0.431 61 E N 5.052 125.372 120.200 0.200 0.000 2.130 61 E HA 0.390 4.605 4.350 -0.225 0.000 0.284 61 E C -1.353 175.305 176.600 0.097 0.000 1.018 61 E CA -0.732 55.755 56.400 0.145 0.000 0.817 61 E CB 0.956 30.733 29.700 0.129 0.000 1.078 61 E HN 0.351 nan 8.360 nan 0.000 0.396 62 L N 4.170 125.442 121.223 0.081 0.000 2.272 62 L HA 0.339 4.544 4.340 -0.225 0.000 0.289 62 L C 0.016 176.893 176.870 0.012 0.000 1.032 62 L CA -0.253 54.617 54.840 0.050 0.000 0.810 62 L CB 0.843 42.939 42.059 0.061 0.000 1.205 62 L HN 0.572 nan 8.230 nan 0.000 0.422 63 S N 2.876 118.558 115.700 -0.031 0.000 2.638 63 S HA 0.830 5.165 4.470 -0.225 0.000 0.302 63 S C -0.580 173.968 174.600 -0.087 0.000 1.096 63 S CA -0.808 57.354 58.200 -0.062 0.000 0.953 63 S CB 2.837 65.993 63.200 -0.072 0.000 1.107 63 S HN 0.515 nan 8.310 nan 0.000 0.503 64 N N -1.259 117.393 118.700 -0.079 0.000 2.509 64 N HA 0.337 4.942 4.740 -0.225 0.000 0.280 64 N C 0.344 175.839 175.510 -0.026 0.000 1.306 64 N CA -0.661 52.360 53.050 -0.048 0.000 0.782 64 N CB 1.191 39.654 38.487 -0.041 0.000 1.493 64 N HN 0.809 nan 8.380 nan 0.000 0.498 65 H N 0.998 120.020 119.070 -0.081 0.000 2.491 65 H HA 0.090 4.511 4.556 -0.225 0.000 0.290 65 H C 0.680 175.971 175.328 -0.061 0.000 1.050 65 H CA 1.615 57.621 56.048 -0.070 0.000 1.309 65 H CB 0.170 29.898 29.762 -0.057 0.000 1.392 65 H HN 0.558 nan 8.280 nan 0.000 0.554 66 A N 0.510 123.385 122.820 0.092 0.000 2.259 66 A HA 0.022 4.207 4.320 -0.225 0.000 0.208 66 A C 0.698 178.248 177.584 -0.056 0.000 1.201 66 A CA 0.321 52.381 52.037 0.038 0.000 0.824 66 A CB -0.132 18.893 19.000 0.041 0.000 0.838 66 A HN 0.491 nan 8.150 nan 0.000 0.485 67 E N -0.873 119.272 120.200 -0.092 0.000 2.271 67 E HA -0.174 4.041 4.350 -0.225 0.000 0.223 67 E C -1.162 175.325 176.600 -0.189 0.000 1.223 67 E CA 0.626 56.950 56.400 -0.126 0.000 0.704 67 E CB -1.504 28.130 29.700 -0.109 0.000 1.194 67 E HN 0.642 nan 8.360 nan 0.000 0.375 68 L N 0.449 121.534 121.223 -0.231 0.000 2.370 68 L HA 0.541 4.746 4.340 -0.225 0.000 0.266 68 L C 0.205 176.940 176.870 -0.226 0.000 1.002 68 L CA -0.703 53.894 54.840 -0.406 0.000 0.818 68 L CB 2.199 43.871 42.059 -0.645 0.000 1.325 68 L HN 0.154 nan 8.230 nan 0.000 0.418 69 S N 0.865 116.468 115.700 -0.163 0.000 2.570 69 S HA 0.863 5.199 4.470 -0.225 0.000 0.286 69 S C -0.944 173.716 174.600 0.100 0.000 1.099 69 S CA -0.842 57.347 58.200 -0.019 0.000 0.913 69 S CB 2.523 65.722 63.200 -0.002 0.000 1.085 69 S HN 0.255 nan 8.310 nan 0.000 0.480 70 V N 1.264 121.239 119.914 0.102 0.000 2.760 70 V HA 0.666 4.652 4.120 -0.225 0.000 0.309 70 V C -0.856 175.317 176.094 0.131 0.000 1.077 70 V CA -0.338 62.051 62.300 0.148 0.000 0.910 70 V CB 2.550 34.437 31.823 0.106 0.000 1.008 70 V HN 1.107 nan 8.190 nan 0.000 0.424 71 T N 6.137 120.776 114.554 0.142 0.000 2.809 71 T HA 0.589 4.804 4.350 -0.225 0.000 0.284 71 T C -0.749 174.121 174.700 0.283 0.000 0.992 71 T CA -0.420 61.799 62.100 0.197 0.000 0.957 71 T CB 1.109 70.109 68.868 0.221 0.000 0.942 71 T HN 0.186 nan 8.240 nan 0.000 0.439 72 L N 2.673 124.078 121.223 0.303 0.000 2.379 72 L HA 0.775 4.981 4.340 -0.225 0.000 0.269 72 L C 0.436 177.528 176.870 0.371 0.000 1.084 72 L CA -0.727 54.324 54.840 0.352 0.000 0.802 72 L CB 0.684 42.913 42.059 0.284 0.000 1.175 72 L HN 0.798 nan 8.230 nan 0.000 0.448 73 A N 3.273 126.307 122.820 0.357 0.000 2.318 73 A HA 0.786 4.971 4.320 -0.225 0.000 0.317 73 A C -1.141 176.559 177.584 0.193 0.000 1.159 73 A CA -0.402 51.743 52.037 0.180 0.000 0.799 73 A CB 0.651 19.618 19.000 -0.055 0.000 1.194 73 A HN 0.448 nan 8.150 nan 0.000 0.479 74 L N 1.907 123.248 121.223 0.197 0.000 2.334 74 L HA 0.445 4.650 4.340 -0.225 0.000 0.276 74 L C -0.013 177.054 176.870 0.328 0.000 1.014 74 L CA -0.379 54.604 54.840 0.240 0.000 0.815 74 L CB 1.706 43.867 42.059 0.170 0.000 1.268 74 L HN 0.717 nan 8.230 nan 0.000 0.428 75 D N 1.435 122.047 120.400 0.354 0.000 2.312 75 D HA 0.083 4.588 4.640 -0.225 0.000 0.252 75 D C 0.838 177.199 176.300 0.101 0.000 1.150 75 D CA -0.029 54.133 54.000 0.269 0.000 0.870 75 D CB 1.852 42.806 40.800 0.256 0.000 1.153 75 D HN 0.267 nan 8.370 nan 0.000 0.457 76 V N 3.597 123.499 119.914 -0.020 0.000 2.913 76 V HA -0.199 3.786 4.120 -0.225 0.000 0.260 76 V C 2.360 178.456 176.094 0.003 0.000 1.098 76 V CA 2.336 64.627 62.300 -0.014 0.000 1.121 76 V CB -0.546 31.236 31.823 -0.069 0.000 0.714 76 V HN 0.812 nan 8.190 nan 0.000 0.487 77 T N -1.079 113.467 114.554 -0.013 0.000 2.985 77 T HA -0.059 4.156 4.350 -0.225 0.000 0.266 77 T C 1.173 175.945 174.700 0.121 0.000 1.076 77 T CA 1.242 63.352 62.100 0.016 0.000 1.135 77 T CB -0.184 68.662 68.868 -0.036 0.000 0.890 77 T HN 0.636 nan 8.240 nan 0.000 0.480 78 N N 0.215 119.019 118.700 0.175 0.000 2.081 78 N HA 0.367 4.972 4.740 -0.225 0.000 0.230 78 N C 0.806 176.469 175.510 0.255 0.000 1.351 78 N CA 0.267 53.519 53.050 0.337 0.000 0.840 78 N CB 0.033 38.693 38.487 0.289 0.000 1.189 78 N HN 0.533 nan 8.380 nan 0.000 0.503 79 A N -0.339 122.576 122.820 0.158 0.000 2.826 79 A HA -0.285 3.900 4.320 -0.225 0.000 0.274 79 A C -0.242 177.412 177.584 0.117 0.000 1.443 79 A CA 0.851 52.936 52.037 0.079 0.000 0.833 79 A CB -2.863 16.104 19.000 -0.055 0.000 1.023 79 A HN 0.649 nan 8.150 nan 0.000 0.600 80 Y N -0.414 119.916 120.300 0.050 0.000 2.309 80 Y HA 0.446 4.860 4.550 -0.226 0.000 0.327 80 Y C 0.511 176.485 175.900 0.123 0.000 1.172 80 Y CA 0.233 58.365 58.100 0.053 0.000 1.280 80 Y CB 1.010 39.508 38.460 0.064 0.000 1.234 80 Y HN 0.269 nan 8.280 nan 0.000 0.512 81 V N 8.199 128.105 119.914 -0.014 0.000 2.389 81 V HA 0.024 4.010 4.120 -0.225 0.000 0.264 81 V C 0.781 177.060 176.094 0.308 0.000 1.049 81 V CA 0.188 62.587 62.300 0.164 0.000 0.932 81 V CB 0.327 32.254 31.823 0.173 0.000 1.011 81 V HN 0.870 nan 8.190 nan 0.000 0.475 82 V N 2.298 122.467 119.914 0.425 0.000 3.235 82 V HA 0.644 4.629 4.120 -0.225 0.000 0.259 82 V C 0.879 177.227 176.094 0.424 0.000 1.133 82 V CA 1.094 63.703 62.300 0.514 0.000 1.128 82 V CB -0.468 31.586 31.823 0.385 0.000 0.757 82 V HN 0.973 nan 8.190 nan 0.000 0.469 83 G N -0.477 108.510 108.800 0.313 0.000 2.321 83 G HA2 0.510 4.335 3.960 -0.225 0.000 0.296 83 G HA3 0.510 4.335 3.960 -0.225 0.000 0.296 83 G C -1.678 173.440 174.900 0.364 0.000 1.287 83 G CA -0.192 45.008 45.100 0.167 0.000 0.846 83 G HN 0.994 nan 8.290 nan 0.000 0.508 84 Y N -1.083 119.218 120.300 0.002 0.000 2.670 84 Y HA 0.899 5.316 4.550 -0.221 0.000 0.334 84 Y C -0.989 174.665 175.900 -0.411 0.000 1.185 84 Y CA -1.594 56.494 58.100 -0.020 0.000 1.053 84 Y CB 1.724 40.230 38.460 0.077 0.000 1.298 84 Y HN 0.685 nan 8.280 nan 0.000 0.459 85 R N 2.152 122.312 120.500 -0.566 0.000 2.575 85 R HA 0.831 5.036 4.340 -0.225 0.000 0.293 85 R C -1.933 174.196 176.300 -0.286 0.000 0.983 85 R CA -0.690 54.927 56.100 -0.805 0.000 0.887 85 R CB 1.777 31.293 30.300 -1.306 0.000 1.184 85 R HN 1.146 nan 8.270 nan 0.000 0.445 86 A N 2.792 125.463 122.820 -0.248 0.000 2.410 86 A HA 0.593 4.778 4.320 -0.225 0.000 0.289 86 A C 0.513 178.012 177.584 -0.142 0.000 1.200 86 A CA 0.153 52.148 52.037 -0.069 0.000 0.751 86 A CB 0.906 19.860 19.000 -0.075 0.000 1.161 86 A HN 1.035 nan 8.150 nan 0.000 0.459 87 G N 2.294 111.100 108.800 0.010 0.000 2.574 87 G HA2 -0.321 3.504 3.960 -0.225 0.000 0.301 87 G HA3 -0.321 3.504 3.960 -0.225 0.000 0.301 87 G C 0.518 175.385 174.900 -0.056 0.000 1.166 87 G CA 0.644 45.759 45.100 0.025 0.000 0.971 87 G HN 1.094 nan 8.290 nan 0.000 0.542 88 N N 1.768 120.426 118.700 -0.070 0.000 2.538 88 N HA 0.509 5.115 4.740 -0.225 0.000 0.291 88 N C -0.792 174.648 175.510 -0.117 0.000 1.323 88 N CA 0.620 53.624 53.050 -0.076 0.000 0.934 88 N CB 0.258 38.721 38.487 -0.040 0.000 1.255 88 N HN 0.501 nan 8.380 nan 0.000 0.509 89 S N -0.569 115.022 115.700 -0.181 0.000 2.540 89 S HA 0.824 5.160 4.470 -0.225 0.000 0.275 89 S C -1.105 173.226 174.600 -0.447 0.000 1.123 89 S CA -0.689 57.360 58.200 -0.252 0.000 0.907 89 S CB 2.047 65.154 63.200 -0.155 0.000 1.081 89 S HN 0.276 nan 8.310 nan 0.000 0.476 90 A N 2.115 124.583 122.820 -0.587 0.000 2.365 90 A HA 0.882 5.067 4.320 -0.225 0.000 0.318 90 A C -1.922 175.063 177.584 -0.999 0.000 1.091 90 A CA -0.509 51.063 52.037 -0.775 0.000 0.763 90 A CB 0.798 19.497 19.000 -0.502 0.000 1.248 90 A HN 0.711 nan 8.150 nan 0.000 0.442 91 Y N 0.036 119.735 120.300 -1.003 0.000 2.477 91 Y HA 0.710 5.126 4.550 -0.224 0.000 0.347 91 Y C -0.874 174.461 175.900 -0.943 0.000 0.981 91 Y CA -0.637 56.941 58.100 -0.869 0.000 1.033 91 Y CB 2.184 40.162 38.460 -0.803 0.000 1.245 91 Y HN 0.605 nan 8.280 nan 0.000 0.455 92 F N 1.533 121.387 119.950 -0.160 0.000 2.576 92 F HA 0.567 4.958 4.527 -0.227 0.000 0.313 92 F C -0.825 174.966 175.800 -0.016 0.000 1.078 92 F CA -1.266 56.689 58.000 -0.074 0.000 0.921 92 F CB 1.148 40.124 39.000 -0.041 0.000 1.232 92 F HN 0.203 nan 8.300 nan 0.000 0.459 93 F N 0.865 121.029 119.950 0.357 0.000 2.410 93 F HA 0.179 4.579 4.527 -0.212 0.000 0.334 93 F C 1.055 176.962 175.800 0.179 0.000 1.134 93 F CA -0.471 57.666 58.000 0.229 0.000 1.227 93 F CB 0.206 39.303 39.000 0.163 0.000 1.194 93 F HN 0.385 nan 8.300 nan 0.000 0.571 94 H N 4.901 124.146 119.070 0.293 0.000 3.107 94 H HA 0.023 4.444 4.556 -0.226 0.000 0.301 94 H C -2.061 173.365 175.328 0.162 0.000 0.981 94 H CA -1.088 55.066 56.048 0.176 0.000 1.443 94 H CB 0.534 30.373 29.762 0.128 0.000 1.479 94 H HN 0.253 nan 8.280 nan 0.000 0.564 95 P HA -0.005 nan 4.420 nan 0.000 0.271 95 P C -0.245 177.065 177.300 0.016 0.000 1.216 95 P CA -0.355 62.694 63.100 -0.085 0.000 0.771 95 P CB 0.729 32.340 31.700 -0.147 0.000 0.864 96 D N 1.178 121.606 120.400 0.046 0.000 2.427 96 D HA 0.082 4.587 4.640 -0.225 0.000 0.224 96 D C -0.185 176.139 176.300 0.040 0.000 1.157 96 D CA -0.454 53.593 54.000 0.079 0.000 0.828 96 D CB -0.767 40.062 40.800 0.047 0.000 0.974 96 D HN 0.488 nan 8.370 nan 0.000 0.498 97 N N -1.786 116.926 118.700 0.020 0.000 3.322 97 N HA 0.019 4.624 4.740 -0.225 0.000 0.233 97 N C 0.394 175.903 175.510 -0.001 0.000 1.399 97 N CA -0.864 52.192 53.050 0.011 0.000 0.894 97 N CB 0.663 39.147 38.487 -0.005 0.000 1.440 97 N HN -0.128 nan 8.380 nan 0.000 0.503 98 Q N -1.216 118.584 119.800 0.001 0.000 2.187 98 Q HA 0.013 4.219 4.340 -0.225 0.000 0.199 98 Q C 0.860 176.854 176.000 -0.010 0.000 0.957 98 Q CA 0.770 56.571 55.803 -0.004 0.000 0.857 98 Q CB -0.067 28.673 28.738 0.002 0.000 0.929 98 Q HN 0.638 nan 8.270 nan 0.000 0.453 99 E N 1.646 121.838 120.200 -0.014 0.000 2.106 99 E HA -0.162 4.053 4.350 -0.225 0.000 0.192 99 E C 1.200 177.795 176.600 -0.010 0.000 0.984 99 E CA 1.064 57.455 56.400 -0.016 0.000 0.806 99 E CB -0.020 29.662 29.700 -0.031 0.000 0.750 99 E HN 0.379 nan 8.360 nan 0.000 0.458 100 D N 0.342 120.733 120.400 -0.014 0.000 2.097 100 D HA -0.130 4.375 4.640 -0.225 0.000 0.195 100 D C 1.802 178.100 176.300 -0.004 0.000 0.989 100 D CA 1.706 55.708 54.000 0.004 0.000 0.827 100 D CB -0.440 40.354 40.800 -0.010 0.000 0.966 100 D HN 0.226 nan 8.370 nan 0.000 0.456 101 A N 1.011 123.807 122.820 -0.040 0.000 1.917 101 A HA -0.259 3.927 4.320 -0.225 0.000 0.219 101 A C 2.052 179.596 177.584 -0.068 0.000 1.182 101 A CA 2.359 54.345 52.037 -0.084 0.000 0.633 101 A CB -0.682 18.270 19.000 -0.080 0.000 0.819 101 A HN 0.464 nan 8.150 nan 0.000 0.448 102 E N -0.489 119.703 120.200 -0.014 0.000 2.299 102 E HA 0.297 4.512 4.350 -0.225 0.000 0.193 102 E C 1.759 178.427 176.600 0.114 0.000 0.998 102 E CA 0.899 57.312 56.400 0.022 0.000 0.851 102 E CB -0.375 29.349 29.700 0.039 0.000 0.795 102 E HN 0.402 nan 8.360 nan 0.000 0.492 103 A N 1.294 124.188 122.820 0.122 0.000 1.902 103 A HA -0.120 4.065 4.320 -0.225 0.000 0.217 103 A C 2.140 179.911 177.584 0.312 0.000 1.181 103 A CA 1.334 53.512 52.037 0.236 0.000 0.623 103 A CB -0.587 18.516 19.000 0.173 0.000 0.818 103 A HN 0.286 nan 8.150 nan 0.000 0.443 104 I N 1.039 121.642 120.570 0.055 0.000 2.315 104 I HA -0.219 3.817 4.170 -0.225 0.000 0.251 104 I C 2.718 178.607 176.117 -0.379 0.000 1.125 104 I CA 2.122 63.230 61.300 -0.321 0.000 1.392 104 I CB -0.903 36.848 38.000 -0.416 0.000 1.065 104 I HN 0.583 nan 8.210 nan 0.000 0.424 105 T N -3.146 111.300 114.554 -0.181 0.000 3.072 105 T HA -0.143 4.072 4.350 -0.225 0.000 0.266 105 T C 1.741 176.400 174.700 -0.068 0.000 1.127 105 T CA 1.006 63.012 62.100 -0.158 0.000 1.107 105 T CB -0.563 68.240 68.868 -0.109 0.000 0.910 105 T HN 0.436 nan 8.240 nan 0.000 0.513 106 H N -0.300 118.774 119.070 0.008 0.000 2.548 106 H HA 0.239 4.660 4.556 -0.225 0.000 0.268 106 H C 1.732 177.119 175.328 0.099 0.000 0.975 106 H CA 0.242 56.317 56.048 0.044 0.000 1.195 106 H CB 0.195 29.950 29.762 -0.012 0.000 1.397 106 H HN 0.253 nan 8.280 nan 0.000 0.572 107 L N -0.175 121.031 121.223 -0.029 0.000 2.072 107 L HA -0.047 4.158 4.340 -0.225 0.000 0.205 107 L C 0.366 177.052 176.870 -0.308 0.000 1.079 107 L CA 1.596 56.254 54.840 -0.304 0.000 0.752 107 L CB -0.225 41.439 42.059 -0.659 0.000 0.906 107 L HN 0.039 nan 8.230 nan 0.000 0.436 108 F N -1.194 118.888 119.950 0.221 0.000 2.566 108 F HA 0.181 4.572 4.527 -0.227 0.000 0.347 108 F C 1.535 177.409 175.800 0.123 0.000 1.515 108 F CA -0.230 57.870 58.000 0.167 0.000 1.103 108 F CB -0.503 38.572 39.000 0.125 0.000 1.385 108 F HN -0.102 nan 8.300 nan 0.000 0.560 109 T N -3.407 111.297 114.554 0.250 0.000 2.833 109 T HA -0.226 3.989 4.350 -0.225 0.000 0.269 109 T C 1.699 176.454 174.700 0.091 0.000 1.054 109 T CA 1.778 63.972 62.100 0.157 0.000 1.135 109 T CB -0.167 68.812 68.868 0.186 0.000 0.869 109 T HN 0.451 nan 8.240 nan 0.000 0.466 110 D N 2.578 123.046 120.400 0.113 0.000 2.269 110 D HA -0.071 4.434 4.640 -0.225 0.000 0.208 110 D C 1.166 177.489 176.300 0.039 0.000 0.963 110 D CA 0.592 54.632 54.000 0.067 0.000 0.864 110 D CB -1.020 39.830 40.800 0.084 0.000 0.936 110 D HN 0.544 nan 8.370 nan 0.000 0.505 111 V N -0.870 119.073 119.914 0.050 0.000 2.740 111 V HA 0.161 4.146 4.120 -0.225 0.000 0.303 111 V C -0.035 176.034 176.094 -0.042 0.000 1.054 111 V CA -0.720 61.574 62.300 -0.011 0.000 1.106 111 V CB 0.317 32.106 31.823 -0.057 0.000 0.957 111 V HN -0.136 nan 8.190 nan 0.000 0.486 112 Q N 3.184 122.950 119.800 -0.057 0.000 2.327 112 Q HA 0.404 4.609 4.340 -0.225 0.000 0.254 112 Q C -0.194 175.736 176.000 -0.117 0.000 0.952 112 Q CA 0.164 55.922 55.803 -0.076 0.000 0.884 112 Q CB 0.336 29.041 28.738 -0.056 0.000 1.224 112 Q HN 0.978 nan 8.270 nan 0.000 0.422 113 N N 1.710 120.303 118.700 -0.179 0.000 2.394 113 N HA -0.208 4.397 4.740 -0.225 0.000 0.288 113 N C -1.170 174.128 175.510 -0.353 0.000 1.501 113 N CA 0.557 53.427 53.050 -0.300 0.000 0.707 113 N CB -0.465 37.935 38.487 -0.145 0.000 0.936 113 N HN 0.688 nan 8.380 nan 0.000 0.475 114 R N 1.631 121.836 120.500 -0.492 0.000 2.628 114 R HA 0.609 4.815 4.340 -0.225 0.000 0.288 114 R C -1.457 174.508 176.300 -0.558 0.000 0.980 114 R CA -0.569 55.326 56.100 -0.342 0.000 0.891 114 R CB 1.219 31.467 30.300 -0.086 0.000 1.188 114 R HN 0.332 nan 8.270 nan 0.000 0.450 115 Y N 0.549 120.629 120.300 -0.366 0.000 2.524 115 Y HA 0.404 4.819 4.550 -0.224 0.000 0.347 115 Y C -0.420 175.365 175.900 -0.192 0.000 1.005 115 Y CA -0.823 57.090 58.100 -0.311 0.000 1.025 115 Y CB 2.987 41.164 38.460 -0.471 0.000 1.275 115 Y HN 0.462 nan 8.280 nan 0.000 0.460 116 T N 3.426 118.015 114.554 0.059 0.000 2.815 116 T HA 0.476 4.692 4.350 -0.225 0.000 0.289 116 T C -0.658 174.069 174.700 0.046 0.000 1.000 116 T CA -0.670 61.474 62.100 0.073 0.000 0.958 116 T CB 0.040 68.963 68.868 0.092 0.000 0.944 116 T HN 0.208 nan 8.240 nan 0.000 0.442 117 F N 1.378 121.341 119.950 0.021 0.000 2.490 117 F HA 0.394 4.790 4.527 -0.219 0.000 0.336 117 F C 1.684 177.404 175.800 -0.134 0.000 1.178 117 F CA -0.762 57.101 58.000 -0.227 0.000 1.301 117 F CB 0.403 38.892 39.000 -0.852 0.000 1.175 117 F HN 0.674 nan 8.300 nan 0.000 0.593 118 A N 2.322 125.192 122.820 0.083 0.000 2.014 118 A HA 0.043 4.228 4.320 -0.225 0.000 0.218 118 A C 0.504 178.152 177.584 0.107 0.000 1.163 118 A CA 0.526 52.641 52.037 0.131 0.000 0.652 118 A CB -1.049 18.066 19.000 0.193 0.000 0.808 118 A HN 0.555 nan 8.150 nan 0.000 0.449 119 F N -1.743 118.363 119.950 0.260 0.000 2.378 119 F HA 0.719 5.110 4.527 -0.227 0.000 0.325 119 F C 0.729 176.694 175.800 0.274 0.000 1.097 119 F CA -1.376 56.734 58.000 0.184 0.000 1.079 119 F CB 0.022 39.084 39.000 0.103 0.000 1.240 119 F HN 0.038 nan 8.300 nan 0.000 0.519 120 G N -0.599 108.403 108.800 0.336 0.000 2.580 120 G HA2 0.427 4.252 3.960 -0.225 0.000 0.278 120 G HA3 0.427 4.252 3.960 -0.225 0.000 0.278 120 G C 0.377 175.265 174.900 -0.021 0.000 1.212 120 G CA -0.645 44.580 45.100 0.209 0.000 0.939 120 G HN 1.147 nan 8.290 nan 0.000 0.513 121 G N -0.756 107.829 108.800 -0.359 0.000 3.605 121 G HA2 0.209 4.034 3.960 -0.225 0.000 0.277 121 G HA3 0.209 4.034 3.960 -0.225 0.000 0.277 121 G C 0.380 174.891 174.900 -0.648 0.000 1.093 121 G CA -0.416 43.934 45.100 -1.251 0.000 0.821 121 G HN 0.763 nan 8.290 nan 0.000 0.532 122 N N -1.049 117.511 118.700 -0.234 0.000 2.503 122 N HA 0.124 4.729 4.740 -0.225 0.000 0.267 122 N C 0.690 176.115 175.510 -0.142 0.000 1.214 122 N CA -0.751 52.202 53.050 -0.162 0.000 0.959 122 N CB 0.780 39.262 38.487 -0.007 0.000 1.142 122 N HN -0.029 nan 8.380 nan 0.000 0.455 123 Y N 0.036 120.298 120.300 -0.062 0.000 2.228 123 Y HA -0.243 4.308 4.550 0.002 0.000 0.285 123 Y C 1.396 177.269 175.900 -0.045 0.000 1.178 123 Y CA 1.497 59.564 58.100 -0.054 0.000 1.202 123 Y CB -0.663 37.784 38.460 -0.021 0.000 0.974 123 Y HN 0.593 nan 8.280 nan 0.000 0.527 124 D N -0.400 120.083 120.400 0.138 0.000 2.106 124 D HA -0.199 4.306 4.640 -0.225 0.000 0.191 124 D C 2.244 178.559 176.300 0.025 0.000 0.997 124 D CA 1.647 55.690 54.000 0.071 0.000 0.834 124 D CB -0.434 40.403 40.800 0.061 0.000 0.956 124 D HN 0.185 nan 8.370 nan 0.000 0.448 125 R N -0.076 120.424 120.500 -0.000 0.000 2.080 125 R HA 0.045 4.251 4.340 -0.225 0.000 0.222 125 R C 2.114 178.364 176.300 -0.083 0.000 1.107 125 R CA 0.366 56.442 56.100 -0.041 0.000 0.980 125 R CB -0.721 29.568 30.300 -0.018 0.000 0.879 125 R HN 0.033 nan 8.270 nan 0.000 0.439 126 L N 1.373 122.560 121.223 -0.059 0.000 2.012 126 L HA -0.139 4.066 4.340 -0.225 0.000 0.210 126 L C 1.898 178.754 176.870 -0.022 0.000 1.073 126 L CA 1.914 56.729 54.840 -0.042 0.000 0.748 126 L CB -0.740 41.329 42.059 0.016 0.000 0.891 126 L HN 0.310 nan 8.230 nan 0.000 0.431 127 E N -1.313 118.890 120.200 0.006 0.000 2.077 127 E HA -0.282 3.934 4.350 -0.225 0.000 0.193 127 E C 2.080 178.661 176.600 -0.032 0.000 0.989 127 E CA 1.146 57.541 56.400 -0.009 0.000 0.800 127 E CB -0.121 29.576 29.700 -0.004 0.000 0.746 127 E HN 0.570 nan 8.360 nan 0.000 0.452 128 Q N 0.541 120.316 119.800 -0.042 0.000 2.046 128 Q HA -0.188 4.017 4.340 -0.225 0.000 0.200 128 Q C 2.133 178.085 176.000 -0.081 0.000 0.975 128 Q CA 0.979 56.749 55.803 -0.053 0.000 0.836 128 Q CB 0.100 28.806 28.738 -0.053 0.000 0.896 128 Q HN 0.160 nan 8.270 nan 0.000 0.428 129 L N 0.623 121.768 121.223 -0.129 0.000 2.083 129 L HA -0.100 4.105 4.340 -0.225 0.000 0.209 129 L C 2.406 179.215 176.870 -0.103 0.000 1.083 129 L CA 1.952 56.690 54.840 -0.169 0.000 0.752 129 L CB -1.248 40.627 42.059 -0.308 0.000 0.899 129 L HN 0.284 nan 8.230 nan 0.000 0.433 130 A N -1.201 121.577 122.820 -0.070 0.000 2.014 130 A HA 0.244 4.429 4.320 -0.225 0.000 0.218 130 A C 1.893 179.457 177.584 -0.033 0.000 1.163 130 A CA 1.158 53.172 52.037 -0.039 0.000 0.652 130 A CB -0.692 18.297 19.000 -0.018 0.000 0.808 130 A HN 0.575 nan 8.150 nan 0.000 0.449 131 G N -1.430 107.348 108.800 -0.037 0.000 2.143 131 G HA2 -0.259 3.567 3.960 -0.225 0.000 0.249 131 G HA3 -0.259 3.567 3.960 -0.225 0.000 0.249 131 G C -0.077 174.808 174.900 -0.025 0.000 0.981 131 G CA 0.418 45.500 45.100 -0.029 0.000 0.665 131 G HN 0.769 nan 8.290 nan 0.000 0.528 132 N N -1.496 117.188 118.700 -0.026 0.000 2.484 132 N HA 0.603 5.208 4.740 -0.225 0.000 0.269 132 N C -0.792 174.699 175.510 -0.032 0.000 1.237 132 N CA -1.056 51.978 53.050 -0.026 0.000 0.838 132 N CB 1.100 39.572 38.487 -0.025 0.000 1.593 132 N HN 0.017 nan 8.380 nan 0.000 0.485 133 L N 1.895 123.096 121.223 -0.036 0.000 2.421 133 L HA 0.412 4.617 4.340 -0.225 0.000 0.263 133 L C 1.886 178.715 176.870 -0.068 0.000 1.122 133 L CA 0.282 55.091 54.840 -0.051 0.000 0.804 133 L CB 0.731 42.762 42.059 -0.046 0.000 1.150 133 L HN 0.612 nan 8.230 nan 0.000 0.457 134 R N 0.721 121.155 120.500 -0.110 0.000 2.139 134 R HA -0.157 4.048 4.340 -0.225 0.000 0.243 134 R C 1.460 177.700 176.300 -0.099 0.000 1.145 134 R CA 1.417 57.433 56.100 -0.140 0.000 0.976 134 R CB 0.065 30.209 30.300 -0.260 0.000 0.866 134 R HN 0.683 nan 8.270 nan 0.000 0.449 135 E N -0.065 120.087 120.200 -0.080 0.000 2.333 135 E HA -0.177 4.038 4.350 -0.225 0.000 0.198 135 E C 0.366 176.941 176.600 -0.042 0.000 1.007 135 E CA 1.120 57.487 56.400 -0.055 0.000 0.845 135 E CB -0.287 29.388 29.700 -0.043 0.000 0.766 135 E HN 0.511 nan 8.360 nan 0.000 0.507 136 N N 0.070 118.745 118.700 -0.042 0.000 2.187 136 N HA 0.254 4.859 4.740 -0.225 0.000 0.212 136 N C -0.414 175.077 175.510 -0.031 0.000 1.152 136 N CA -0.160 52.871 53.050 -0.032 0.000 0.872 136 N CB 0.807 39.278 38.487 -0.028 0.000 1.025 136 N HN 0.029 nan 8.380 nan 0.000 0.514 137 I N 1.346 121.893 120.570 -0.038 0.000 2.362 137 I HA 0.166 4.201 4.170 -0.225 0.000 0.289 137 I C -0.110 175.989 176.117 -0.030 0.000 0.994 137 I CA -0.713 60.568 61.300 -0.032 0.000 1.158 137 I CB 1.530 39.509 38.000 -0.034 0.000 1.315 137 I HN -0.021 nan 8.210 nan 0.000 0.451 138 E N 6.563 126.749 120.200 -0.024 0.000 2.373 138 E HA 0.374 4.590 4.350 -0.225 0.000 0.267 138 E C -0.899 175.689 176.600 -0.021 0.000 1.032 138 E CA -0.159 56.228 56.400 -0.023 0.000 0.889 138 E CB 1.189 30.878 29.700 -0.019 0.000 0.984 138 E HN 0.416 nan 8.360 nan 0.000 0.425 139 L N 1.233 122.442 121.223 -0.024 0.000 2.333 139 L HA 0.777 4.983 4.340 -0.225 0.000 0.269 139 L C 0.404 177.256 176.870 -0.030 0.000 1.010 139 L CA -0.618 54.209 54.840 -0.023 0.000 0.818 139 L CB 2.023 44.067 42.059 -0.026 0.000 1.306 139 L HN 0.808 nan 8.230 nan 0.000 0.430 140 G N 0.830 109.610 108.800 -0.034 0.000 2.359 140 G HA2 -0.136 3.689 3.960 -0.225 0.000 0.314 140 G HA3 -0.136 3.689 3.960 -0.225 0.000 0.314 140 G C -0.337 174.544 174.900 -0.031 0.000 1.364 140 G CA -0.216 44.855 45.100 -0.049 0.000 0.978 140 G HN 0.583 nan 8.290 nan 0.000 0.615 141 N N -0.556 118.126 118.700 -0.031 0.000 2.104 141 N HA -0.041 4.564 4.740 -0.225 0.000 0.190 141 N C 2.436 177.946 175.510 -0.000 0.000 1.024 141 N CA 3.229 56.280 53.050 0.002 0.000 0.853 141 N CB -0.379 38.105 38.487 -0.004 0.000 1.008 141 N HN 0.896 nan 8.380 nan 0.000 0.424 142 G N 0.396 109.187 108.800 -0.015 0.000 2.433 142 G HA2 -0.152 3.674 3.960 -0.225 0.000 0.216 142 G HA3 -0.152 3.674 3.960 -0.225 0.000 0.216 142 G C -0.639 174.253 174.900 -0.014 0.000 1.186 142 G CA 0.605 45.693 45.100 -0.020 0.000 0.779 142 G HN 0.348 nan 8.290 nan 0.000 0.543 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 2.031 179.329 177.300 -0.003 0.000 1.157 143 P CA 0.670 63.764 63.100 -0.010 0.000 0.874 143 P CB -0.104 31.589 31.700 -0.012 0.000 0.790 144 L N -0.191 121.039 121.223 0.011 0.000 2.083 144 L HA -0.140 4.066 4.340 -0.225 0.000 0.209 144 L C 2.214 179.096 176.870 0.020 0.000 1.083 144 L CA 1.921 56.777 54.840 0.027 0.000 0.752 144 L CB -1.301 40.804 42.059 0.076 0.000 0.899 144 L HN -0.072 nan 8.230 nan 0.000 0.433 145 E N -0.035 120.174 120.200 0.015 0.000 2.058 145 E HA -0.267 3.948 4.350 -0.225 0.000 0.194 145 E C 2.028 178.631 176.600 0.004 0.000 0.997 145 E CA 1.759 58.163 56.400 0.006 0.000 0.801 145 E CB 0.044 29.740 29.700 -0.006 0.000 0.746 145 E HN 0.653 nan 8.360 nan 0.000 0.450 146 E N -0.146 120.053 120.200 -0.001 0.000 2.106 146 E HA -0.139 4.076 4.350 -0.225 0.000 0.192 146 E C 1.952 178.551 176.600 -0.001 0.000 0.984 146 E CA 0.895 57.298 56.400 0.004 0.000 0.806 146 E CB -0.071 29.627 29.700 -0.004 0.000 0.750 146 E HN 0.246 nan 8.360 nan 0.000 0.458 147 A N 0.981 123.786 122.820 -0.025 0.000 1.898 147 A HA -0.136 4.050 4.320 -0.225 0.000 0.216 147 A C 2.139 179.668 177.584 -0.092 0.000 1.181 147 A CA 0.887 52.882 52.037 -0.069 0.000 0.620 147 A CB -0.483 18.470 19.000 -0.078 0.000 0.819 147 A HN 0.133 nan 8.150 nan 0.000 0.442 148 I N -0.165 120.372 120.570 -0.055 0.000 2.286 148 I HA -0.233 3.803 4.170 -0.225 0.000 0.248 148 I C 2.635 178.755 176.117 0.005 0.000 1.115 148 I CA 1.389 62.663 61.300 -0.044 0.000 1.392 148 I CB -0.208 37.782 38.000 -0.016 0.000 1.065 148 I HN 0.222 nan 8.210 nan 0.000 0.418 149 S N 0.611 116.336 115.700 0.041 0.000 2.368 149 S HA -0.134 4.201 4.470 -0.225 0.000 0.224 149 S C 2.280 177.006 174.600 0.210 0.000 1.029 149 S CA 1.279 59.559 58.200 0.135 0.000 0.988 149 S CB -0.330 62.984 63.200 0.190 0.000 0.838 149 S HN 0.541 nan 8.310 nan 0.000 0.462 150 A N 1.402 124.293 122.820 0.118 0.000 1.902 150 A HA -0.036 4.149 4.320 -0.225 0.000 0.217 150 A C 2.135 179.751 177.584 0.054 0.000 1.181 150 A CA 1.233 53.331 52.037 0.102 0.000 0.623 150 A CB -0.778 18.227 19.000 0.008 0.000 0.818 150 A HN 0.438 nan 8.150 nan 0.000 0.443 151 L N -2.328 118.838 121.223 -0.096 0.000 2.046 151 L HA -0.201 4.005 4.340 -0.225 0.000 0.208 151 L C 2.575 179.483 176.870 0.064 0.000 1.077 151 L CA 1.853 56.553 54.840 -0.232 0.000 0.747 151 L CB -0.607 41.104 42.059 -0.581 0.000 0.896 151 L HN 0.583 nan 8.230 nan 0.000 0.432 152 Y N -0.399 119.879 120.300 -0.036 0.000 2.145 152 Y HA -0.300 4.114 4.550 -0.226 0.000 0.286 152 Y C 2.022 177.850 175.900 -0.121 0.000 1.145 152 Y CA 1.645 59.682 58.100 -0.105 0.000 1.148 152 Y CB -0.271 38.004 38.460 -0.308 0.000 0.981 152 Y HN 0.081 nan 8.280 nan 0.000 0.507 153 Y N -1.372 118.972 120.300 0.073 0.000 2.502 153 Y HA -0.060 4.355 4.550 -0.226 0.000 0.295 153 Y C 1.794 177.681 175.900 -0.022 0.000 1.193 153 Y CA 0.116 58.220 58.100 0.006 0.000 1.295 153 Y CB -0.995 37.517 38.460 0.086 0.000 1.059 153 Y HN 0.287 nan 8.280 nan 0.000 0.514 154 Y N 0.640 120.948 120.300 0.012 0.000 2.128 154 Y HA -0.308 4.110 4.550 -0.221 0.000 0.284 154 Y C 2.369 178.233 175.900 -0.060 0.000 1.154 154 Y CA 1.795 59.869 58.100 -0.042 0.000 1.149 154 Y CB -0.413 37.972 38.460 -0.124 0.000 0.976 154 Y HN 0.043 nan 8.280 nan 0.000 0.505 155 S N -0.909 114.770 115.700 -0.035 0.000 2.387 155 S HA -0.237 4.098 4.470 -0.225 0.000 0.230 155 S C 1.741 176.288 174.600 -0.088 0.000 1.035 155 S CA 1.928 60.120 58.200 -0.013 0.000 1.014 155 S CB -1.019 62.165 63.200 -0.026 0.000 0.836 155 S HN 0.729 nan 8.310 nan 0.000 0.466 156 T N -2.356 112.159 114.554 -0.065 0.000 3.105 156 T HA 0.535 4.751 4.350 -0.225 0.000 0.253 156 T C 1.253 175.919 174.700 -0.056 0.000 1.047 156 T CA 0.501 62.586 62.100 -0.025 0.000 0.944 156 T CB 0.456 69.362 68.868 0.063 0.000 1.016 156 T HN 0.631 nan 8.240 nan 0.000 0.544 157 G N 0.299 109.014 108.800 -0.142 0.000 2.157 157 G HA2 -0.181 3.644 3.960 -0.225 0.000 0.239 157 G HA3 -0.181 3.644 3.960 -0.225 0.000 0.239 157 G C 1.079 175.925 174.900 -0.090 0.000 0.982 157 G CA -0.058 44.952 45.100 -0.149 0.000 0.650 157 G HN 0.828 nan 8.290 nan 0.000 0.527 158 G N -0.166 108.615 108.800 -0.031 0.000 2.418 158 G HA2 0.207 4.032 3.960 -0.225 0.000 0.217 158 G HA3 0.207 4.032 3.960 -0.225 0.000 0.217 158 G C 1.325 176.229 174.900 0.006 0.000 1.158 158 G CA 1.755 46.850 45.100 -0.009 0.000 0.771 158 G HN 1.563 nan 8.290 nan 0.000 0.545 159 T N -1.256 113.312 114.554 0.024 0.000 0.723 159 T HA -0.159 4.056 4.350 -0.225 0.000 0.749 159 T C -0.088 174.670 174.700 0.096 0.000 0.980 159 T CA 1.458 63.588 62.100 0.049 0.000 3.909 159 T CB -0.393 68.370 68.868 -0.175 0.000 2.222 159 T HN 0.887 nan 8.240 nan 0.000 0.402 160 Q N -1.073 118.813 119.800 0.143 0.000 2.656 160 Q HA 0.008 4.214 4.340 -0.225 0.000 0.219 160 Q C 0.518 176.612 176.000 0.156 0.000 0.729 160 Q CA 0.447 56.319 55.803 0.115 0.000 0.827 160 Q CB -1.352 27.419 28.738 0.055 0.000 0.603 160 Q HN 0.623 nan 8.270 nan 0.000 0.430 161 L N 3.627 124.955 121.223 0.175 0.000 2.021 161 L HA -0.190 4.015 4.340 -0.225 0.000 0.215 161 L C -0.746 176.130 176.870 0.011 0.000 1.074 161 L CA 2.413 57.318 54.840 0.108 0.000 0.760 161 L CB -0.646 41.455 42.059 0.071 0.000 0.889 161 L HN 0.555 nan 8.230 nan 0.000 0.433 162 P HA -0.189 nan 4.420 nan 0.000 0.215 162 P C 1.540 178.838 177.300 -0.003 0.000 1.163 162 P CA 1.983 65.074 63.100 -0.016 0.000 0.894 162 P CB -0.118 31.576 31.700 -0.010 0.000 0.791 163 T N 0.085 114.648 114.554 0.015 0.000 2.788 163 T HA -0.116 4.099 4.350 -0.225 0.000 0.268 163 T C 1.638 176.333 174.700 -0.010 0.000 1.044 163 T CA 0.794 62.900 62.100 0.010 0.000 1.139 163 T CB -0.748 68.136 68.868 0.027 0.000 0.867 163 T HN 0.027 nan 8.240 nan 0.000 0.454 164 L N 1.127 122.347 121.223 -0.005 0.000 2.109 164 L HA 0.105 4.310 4.340 -0.225 0.000 0.207 164 L C 2.633 179.498 176.870 -0.009 0.000 1.086 164 L CA 1.822 56.613 54.840 -0.082 0.000 0.760 164 L CB -1.344 40.638 42.059 -0.127 0.000 0.910 164 L HN 0.259 nan 8.230 nan 0.000 0.437 165 A N 0.387 123.237 122.820 0.050 0.000 1.877 165 A HA -0.251 3.935 4.320 -0.225 0.000 0.216 165 A C 2.466 180.121 177.584 0.118 0.000 1.186 165 A CA 1.656 53.769 52.037 0.126 0.000 0.620 165 A CB -0.674 18.320 19.000 -0.009 0.000 0.822 165 A HN 0.475 nan 8.150 nan 0.000 0.443 166 R N -0.050 120.473 120.500 0.038 0.000 2.083 166 R HA -0.121 4.084 4.340 -0.225 0.000 0.237 166 R C 2.280 178.586 176.300 0.009 0.000 1.137 166 R CA 1.900 58.013 56.100 0.021 0.000 0.951 166 R CB -0.380 29.918 30.300 -0.003 0.000 0.851 166 R HN 0.500 nan 8.270 nan 0.000 0.434 167 S N 0.344 116.013 115.700 -0.052 0.000 2.400 167 S HA -0.124 4.211 4.470 -0.225 0.000 0.232 167 S C 1.554 176.060 174.600 -0.156 0.000 1.025 167 S CA 1.169 59.289 58.200 -0.134 0.000 0.993 167 S CB -0.313 62.740 63.200 -0.245 0.000 0.808 167 S HN 0.253 nan 8.310 nan 0.000 0.478 168 F N 1.581 121.516 119.950 -0.025 0.000 2.146 168 F HA 0.024 4.412 4.527 -0.232 0.000 0.298 168 F C 2.015 177.851 175.800 0.059 0.000 1.096 168 F CA 0.345 58.363 58.000 0.030 0.000 1.275 168 F CB -0.582 38.500 39.000 0.137 0.000 1.008 168 F HN 0.151 nan 8.300 nan 0.000 0.480 169 I N -0.326 120.393 120.570 0.249 0.000 2.163 169 I HA -0.340 3.695 4.170 -0.225 0.000 0.243 169 I C 2.322 178.524 176.117 0.141 0.000 1.085 169 I CA 1.391 62.816 61.300 0.208 0.000 1.347 169 I CB -0.500 37.568 38.000 0.114 0.000 1.044 169 I HN 0.061 nan 8.210 nan 0.000 0.408 170 I N 0.200 120.816 120.570 0.077 0.000 2.099 170 I HA -0.368 3.667 4.170 -0.225 0.000 0.239 170 I C 2.772 178.933 176.117 0.073 0.000 1.066 170 I CA 1.509 62.838 61.300 0.048 0.000 1.324 170 I CB -0.632 37.375 38.000 0.011 0.000 1.037 170 I HN 0.364 nan 8.210 nan 0.000 0.401 171 C N 0.906 120.247 119.300 0.069 0.000 2.401 171 C HA -0.177 4.148 4.460 -0.225 0.000 0.276 171 C C 2.778 177.852 174.990 0.140 0.000 1.233 171 C CA 0.708 59.782 59.018 0.094 0.000 1.753 171 C CB -0.985 26.791 27.740 0.060 0.000 2.029 171 C HN 0.439 nan 8.230 nan 0.000 0.478 172 I N 0.320 120.991 120.570 0.170 0.000 2.179 172 I HA -0.268 3.768 4.170 -0.225 0.000 0.242 172 I C 2.725 178.927 176.117 0.142 0.000 1.088 172 I CA 1.633 63.018 61.300 0.142 0.000 1.357 172 I CB -0.532 37.550 38.000 0.136 0.000 1.051 172 I HN 0.470 nan 8.210 nan 0.000 0.409 173 Q N -0.090 119.807 119.800 0.162 0.000 2.123 173 Q HA -0.107 4.098 4.340 -0.225 0.000 0.199 173 Q C 2.214 178.280 176.000 0.110 0.000 0.966 173 Q CA 1.271 57.153 55.803 0.131 0.000 0.845 173 Q CB -0.035 28.750 28.738 0.079 0.000 0.907 173 Q HN 0.534 nan 8.270 nan 0.000 0.439 174 M N -0.630 119.040 119.600 0.117 0.000 2.558 174 M HA 0.032 4.377 4.480 -0.225 0.000 0.255 174 M C 1.374 177.796 176.300 0.203 0.000 1.113 174 M CA 0.928 56.321 55.300 0.155 0.000 1.097 174 M CB 0.337 33.014 32.600 0.128 0.000 1.426 174 M HN 0.207 nan 8.290 nan 0.000 0.488 175 I N -1.963 118.695 120.570 0.147 0.000 3.632 175 I HA -0.008 4.027 4.170 -0.225 0.000 0.246 175 I C 2.146 178.266 176.117 0.005 0.000 1.125 175 I CA 0.259 61.623 61.300 0.106 0.000 1.519 175 I CB -0.158 37.956 38.000 0.190 0.000 1.555 175 I HN -0.029 nan 8.210 nan 0.000 0.452 176 S N 0.857 116.567 115.700 0.017 0.000 2.355 176 S HA -0.115 4.220 4.470 -0.225 0.000 0.222 176 S C 1.794 176.345 174.600 -0.081 0.000 1.031 176 S CA 1.237 59.407 58.200 -0.052 0.000 0.993 176 S CB -0.206 62.956 63.200 -0.063 0.000 0.859 176 S HN 0.338 nan 8.310 nan 0.000 0.453 177 E N 1.607 121.813 120.200 0.010 0.000 2.152 177 E HA 0.032 4.247 4.350 -0.225 0.000 0.192 177 E C 2.298 178.985 176.600 0.145 0.000 0.983 177 E CA 0.946 57.404 56.400 0.097 0.000 0.818 177 E CB -0.461 29.336 29.700 0.162 0.000 0.758 177 E HN 0.491 nan 8.360 nan 0.000 0.467 178 A N 1.564 124.436 122.820 0.085 0.000 1.898 178 A HA -0.021 4.164 4.320 -0.225 0.000 0.216 178 A C 2.417 179.999 177.584 -0.003 0.000 1.181 178 A CA 1.823 53.908 52.037 0.079 0.000 0.620 178 A CB -0.478 18.578 19.000 0.093 0.000 0.819 178 A HN 0.257 nan 8.150 nan 0.000 0.442 179 A N -0.111 122.655 122.820 -0.090 0.000 1.898 179 A HA -0.130 4.056 4.320 -0.225 0.000 0.216 179 A C 2.221 179.732 177.584 -0.123 0.000 1.181 179 A CA 1.417 53.371 52.037 -0.137 0.000 0.620 179 A CB -0.433 18.460 19.000 -0.178 0.000 0.819 179 A HN 0.537 nan 8.150 nan 0.000 0.442 180 R N -2.114 118.267 120.500 -0.199 0.000 2.115 180 R HA 0.018 4.223 4.340 -0.225 0.000 0.230 180 R C -0.688 175.359 176.300 -0.421 0.000 1.111 180 R CA 0.708 56.544 56.100 -0.440 0.000 0.976 180 R CB -0.110 29.595 30.300 -0.991 0.000 0.870 180 R HN 0.490 nan 8.270 nan 0.000 0.445 181 F N -0.547 119.399 119.950 -0.006 0.000 2.562 181 F HA 0.236 4.638 4.527 -0.209 0.000 0.319 181 F C 0.857 176.713 175.800 0.093 0.000 1.154 181 F CA -0.875 57.176 58.000 0.085 0.000 0.931 181 F CB 1.976 41.049 39.000 0.121 0.000 1.198 181 F HN -0.287 nan 8.300 nan 0.000 0.444 182 Q N 1.329 121.303 119.800 0.291 0.000 2.181 182 Q HA -0.235 3.970 4.340 -0.225 0.000 0.205 182 Q C 1.531 177.670 176.000 0.231 0.000 0.980 182 Q CA 1.725 57.649 55.803 0.202 0.000 0.862 182 Q CB -0.107 28.733 28.738 0.169 0.000 0.905 182 Q HN 0.804 nan 8.270 nan 0.000 0.429 183 Y N 0.661 121.060 120.300 0.165 0.000 2.200 183 Y HA -0.180 4.226 4.550 -0.240 0.000 0.290 183 Y C 1.706 177.657 175.900 0.084 0.000 1.137 183 Y CA 1.319 59.483 58.100 0.107 0.000 1.163 183 Y CB 0.039 38.548 38.460 0.083 0.000 0.988 183 Y HN 0.030 nan 8.280 nan 0.000 0.518 184 I N -0.135 120.507 120.570 0.119 0.000 2.406 184 I HA -0.201 3.834 4.170 -0.225 0.000 0.249 184 I C 2.462 178.599 176.117 0.033 0.000 1.122 184 I CA 1.353 62.656 61.300 0.005 0.000 1.431 184 I CB -0.415 37.639 38.000 0.090 0.000 1.087 184 I HN 0.277 nan 8.210 nan 0.000 0.424 185 E N 1.465 121.726 120.200 0.101 0.000 2.118 185 E HA -0.218 3.997 4.350 -0.225 0.000 0.195 185 E C 2.240 178.909 176.600 0.115 0.000 0.992 185 E CA 1.516 58.001 56.400 0.142 0.000 0.804 185 E CB -0.171 29.578 29.700 0.082 0.000 0.741 185 E HN 0.510 nan 8.360 nan 0.000 0.458 186 G N 1.045 109.857 108.800 0.020 0.000 2.418 186 G HA2 -0.260 3.566 3.960 -0.225 0.000 0.217 186 G HA3 -0.260 3.566 3.960 -0.225 0.000 0.217 186 G C 1.464 176.304 174.900 -0.101 0.000 1.158 186 G CA 0.639 45.719 45.100 -0.033 0.000 0.771 186 G HN 0.209 nan 8.290 nan 0.000 0.545 187 E N 0.096 120.175 120.200 -0.202 0.000 2.110 187 E HA -0.069 4.146 4.350 -0.225 0.000 0.193 187 E C 2.646 179.180 176.600 -0.111 0.000 0.988 187 E CA 0.753 57.032 56.400 -0.202 0.000 0.804 187 E CB -0.232 29.301 29.700 -0.278 0.000 0.745 187 E HN 0.316 nan 8.360 nan 0.000 0.458 188 M N -0.101 119.457 119.600 -0.071 0.000 2.200 188 M HA -0.040 4.306 4.480 -0.225 0.000 0.265 188 M C 2.192 178.360 176.300 -0.219 0.000 1.066 188 M CA 0.980 56.198 55.300 -0.137 0.000 1.127 188 M CB -0.953 31.577 32.600 -0.116 0.000 1.379 188 M HN 0.033 nan 8.290 nan 0.000 0.420 189 R N 0.124 120.566 120.500 -0.097 0.000 2.091 189 R HA -0.135 4.070 4.340 -0.225 0.000 0.238 189 R C 1.869 178.094 176.300 -0.125 0.000 1.136 189 R CA 2.076 58.136 56.100 -0.067 0.000 0.959 189 R CB -0.233 30.111 30.300 0.073 0.000 0.856 189 R HN 0.327 nan 8.270 nan 0.000 0.437 190 T N 0.501 114.990 114.554 -0.109 0.000 2.720 190 T HA -0.129 4.086 4.350 -0.225 0.000 0.268 190 T C 1.840 176.489 174.700 -0.086 0.000 1.037 190 T CA 1.501 63.532 62.100 -0.115 0.000 1.144 190 T CB -0.188 68.664 68.868 -0.027 0.000 0.864 190 T HN 0.373 nan 8.240 nan 0.000 0.444 191 R N 0.225 120.683 120.500 -0.070 0.000 2.075 191 R HA 0.075 4.280 4.340 -0.225 0.000 0.232 191 R C 2.441 178.699 176.300 -0.070 0.000 1.126 191 R CA 1.139 57.213 56.100 -0.042 0.000 0.963 191 R CB -0.404 29.856 30.300 -0.067 0.000 0.858 191 R HN 0.411 nan 8.270 nan 0.000 0.435 192 I N 0.815 121.301 120.570 -0.140 0.000 2.233 192 I HA -0.251 3.784 4.170 -0.225 0.000 0.243 192 I C 2.604 178.650 176.117 -0.118 0.000 1.093 192 I CA 1.184 62.409 61.300 -0.126 0.000 1.380 192 I CB -0.359 37.538 38.000 -0.173 0.000 1.067 192 I HN 0.178 nan 8.210 nan 0.000 0.413 193 R N 0.705 121.079 120.500 -0.212 0.000 2.152 193 R HA -0.194 4.011 4.340 -0.225 0.000 0.232 193 R C 1.229 177.348 176.300 -0.302 0.000 1.117 193 R CA 1.664 57.578 56.100 -0.309 0.000 0.981 193 R CB -0.485 29.515 30.300 -0.499 0.000 0.870 193 R HN 0.309 nan 8.270 nan 0.000 0.451 194 Y N 0.488 120.777 120.300 -0.018 0.000 2.507 194 Y HA 0.217 4.631 4.550 -0.227 0.000 0.254 194 Y C 0.007 175.895 175.900 -0.021 0.000 1.171 194 Y CA -0.954 57.136 58.100 -0.017 0.000 1.238 194 Y CB -0.409 38.041 38.460 -0.018 0.000 1.148 194 Y HN 0.231 nan 8.280 nan 0.000 0.525 195 N N 1.126 119.874 118.700 0.080 0.000 2.725 195 N HA -0.269 4.336 4.740 -0.225 0.000 0.251 195 N C -0.028 175.507 175.510 0.041 0.000 1.031 195 N CA 0.321 53.395 53.050 0.039 0.000 0.720 195 N CB -0.289 38.219 38.487 0.035 0.000 0.930 195 N HN 0.429 nan 8.380 nan 0.000 0.543 196 R N 0.780 121.309 120.500 0.049 0.000 2.664 196 R HA 0.607 4.812 4.340 -0.225 0.000 0.286 196 R C -0.856 175.448 176.300 0.006 0.000 0.967 196 R CA -0.718 55.404 56.100 0.037 0.000 0.933 196 R CB 0.843 31.189 30.300 0.076 0.000 1.146 196 R HN 0.258 nan 8.270 nan 0.000 0.468 197 R N 1.695 122.194 120.500 -0.002 0.000 2.575 197 R HA 0.515 4.720 4.340 -0.225 0.000 0.293 197 R C -1.458 174.835 176.300 -0.012 0.000 0.983 197 R CA -0.867 55.226 56.100 -0.013 0.000 0.887 197 R CB 2.179 32.469 30.300 -0.015 0.000 1.184 197 R HN 0.855 nan 8.270 nan 0.000 0.445 198 S N 0.468 116.158 115.700 -0.016 0.000 2.552 198 S HA 0.685 5.020 4.470 -0.225 0.000 0.272 198 S C -0.751 173.836 174.600 -0.022 0.000 1.150 198 S CA -1.117 57.073 58.200 -0.016 0.000 0.849 198 S CB 1.454 64.647 63.200 -0.011 0.000 1.113 198 S HN 0.754 nan 8.310 nan 0.000 0.458 199 A N 2.469 125.275 122.820 -0.023 0.000 2.425 199 A HA 0.679 4.864 4.320 -0.225 0.000 0.242 199 A C -2.100 175.467 177.584 -0.029 0.000 1.077 199 A CA -1.222 50.798 52.037 -0.029 0.000 0.781 199 A CB -0.749 18.233 19.000 -0.030 0.000 1.020 199 A HN 0.727 nan 8.150 nan 0.000 0.494 200 P HA 0.091 nan 4.420 nan 0.000 0.268 200 P C -0.832 176.455 177.300 -0.021 0.000 1.205 200 P CA -0.054 63.026 63.100 -0.033 0.000 0.771 200 P CB 0.632 32.302 31.700 -0.050 0.000 0.858 201 D N 3.338 123.739 120.400 0.001 0.000 2.432 201 D HA 0.167 4.672 4.640 -0.225 0.000 0.258 201 D C -2.045 174.268 176.300 0.022 0.000 1.146 201 D CA -1.894 52.115 54.000 0.015 0.000 1.015 201 D CB 0.163 40.983 40.800 0.034 0.000 1.107 201 D HN 0.066 nan 8.370 nan 0.000 0.529 202 P HA -0.179 nan 4.420 nan 0.000 0.218 202 P C 1.696 179.012 177.300 0.026 0.000 1.148 202 P CA 1.880 64.989 63.100 0.015 0.000 0.822 202 P CB -0.010 31.701 31.700 0.018 0.000 0.784 203 S N -1.428 114.313 115.700 0.069 0.000 2.382 203 S HA -0.127 4.209 4.470 -0.225 0.000 0.228 203 S C 1.950 176.596 174.600 0.075 0.000 1.027 203 S CA 1.440 59.685 58.200 0.075 0.000 0.991 203 S CB -1.685 61.593 63.200 0.129 0.000 0.823 203 S HN -0.026 nan 8.310 nan 0.000 0.469 204 V N 2.139 122.131 119.914 0.130 0.000 2.270 204 V HA -0.076 3.909 4.120 -0.225 0.000 0.245 204 V C 2.498 178.561 176.094 -0.051 0.000 1.043 204 V CA 1.786 64.128 62.300 0.071 0.000 1.014 204 V CB -0.746 31.100 31.823 0.038 0.000 0.645 204 V HN 0.461 nan 8.190 nan 0.000 0.447 205 I N 0.341 120.882 120.570 -0.049 0.000 2.179 205 I HA -0.242 3.793 4.170 -0.225 0.000 0.242 205 I C 2.538 178.620 176.117 -0.059 0.000 1.088 205 I CA 2.015 63.268 61.300 -0.079 0.000 1.357 205 I CB -0.716 37.238 38.000 -0.077 0.000 1.051 205 I HN 0.330 nan 8.210 nan 0.000 0.409 206 T N 1.269 115.793 114.554 -0.050 0.000 2.833 206 T HA -0.098 4.117 4.350 -0.225 0.000 0.269 206 T C 1.928 176.594 174.700 -0.056 0.000 1.054 206 T CA 1.092 63.165 62.100 -0.045 0.000 1.135 206 T CB -0.305 68.528 68.868 -0.058 0.000 0.869 206 T HN 0.243 nan 8.240 nan 0.000 0.466 207 L N 0.617 121.757 121.223 -0.138 0.000 2.093 207 L HA -0.088 4.118 4.340 -0.225 0.000 0.208 207 L C 2.729 179.500 176.870 -0.164 0.000 1.085 207 L CA 1.373 56.059 54.840 -0.257 0.000 0.755 207 L CB -0.542 41.117 42.059 -0.666 0.000 0.904 207 L HN 0.316 nan 8.230 nan 0.000 0.435 208 E N 0.248 120.377 120.200 -0.117 0.000 2.077 208 E HA -0.209 4.006 4.350 -0.225 0.000 0.193 208 E C 1.806 178.564 176.600 0.263 0.000 0.989 208 E CA 1.547 58.031 56.400 0.140 0.000 0.800 208 E CB -0.200 29.584 29.700 0.141 0.000 0.746 208 E HN 0.601 nan 8.360 nan 0.000 0.452 209 N N -0.035 118.767 118.700 0.169 0.000 2.331 209 N HA -0.045 4.561 4.740 -0.225 0.000 0.180 209 N C 1.487 177.111 175.510 0.190 0.000 1.019 209 N CA 0.716 53.874 53.050 0.181 0.000 0.881 209 N CB 0.179 38.728 38.487 0.103 0.000 0.972 209 N HN -0.074 nan 8.380 nan 0.000 0.435 210 S N -0.288 115.524 115.700 0.187 0.000 2.528 210 S HA -0.039 4.296 4.470 -0.225 0.000 0.219 210 S C 1.074 175.850 174.600 0.292 0.000 0.985 210 S CA -0.210 58.096 58.200 0.176 0.000 0.914 210 S CB -0.145 63.119 63.200 0.106 0.000 0.776 210 S HN 0.458 nan 8.310 nan 0.000 0.526 211 W N 3.074 124.529 121.300 0.259 0.000 2.304 211 W HA -0.206 4.316 4.660 -0.229 0.000 0.315 211 W C 2.219 178.785 176.519 0.078 0.000 1.233 211 W CA 1.619 59.114 57.345 0.250 0.000 1.261 211 W CB -1.028 28.590 29.460 0.263 0.000 1.150 211 W HN 0.289 nan 8.180 nan 0.000 0.494 212 G N -0.185 108.687 108.800 0.120 0.000 2.422 212 G HA2 -0.247 3.579 3.960 -0.225 0.000 0.218 212 G HA3 -0.247 3.579 3.960 -0.225 0.000 0.218 212 G C 1.767 176.564 174.900 -0.172 0.000 1.146 212 G CA 0.864 45.880 45.100 -0.140 0.000 0.769 212 G HN 0.172 nan 8.290 nan 0.000 0.547 213 R N -0.348 120.103 120.500 -0.082 0.000 2.093 213 R HA 0.192 4.397 4.340 -0.225 0.000 0.224 213 R C 2.645 178.825 176.300 -0.200 0.000 1.101 213 R CA 0.373 56.398 56.100 -0.124 0.000 0.979 213 R CB -0.421 29.832 30.300 -0.077 0.000 0.877 213 R HN 0.378 nan 8.270 nan 0.000 0.441 214 L N 0.069 121.203 121.223 -0.149 0.000 2.056 214 L HA -0.155 4.050 4.340 -0.225 0.000 0.207 214 L C 2.395 179.115 176.870 -0.251 0.000 1.078 214 L CA 1.207 55.941 54.840 -0.177 0.000 0.749 214 L CB -0.379 41.696 42.059 0.027 0.000 0.901 214 L HN 0.104 nan 8.230 nan 0.000 0.433 215 S N -0.752 114.748 115.700 -0.334 0.000 2.370 215 S HA -0.191 4.144 4.470 -0.225 0.000 0.226 215 S C 1.979 176.406 174.600 -0.289 0.000 1.033 215 S CA 1.935 59.906 58.200 -0.382 0.000 1.011 215 S CB -0.352 62.465 63.200 -0.638 0.000 0.852 215 S HN 0.466 nan 8.310 nan 0.000 0.457 216 T N 2.247 116.637 114.554 -0.273 0.000 2.737 216 T HA 0.019 4.234 4.350 -0.225 0.000 0.265 216 T C 2.165 176.724 174.700 -0.236 0.000 1.038 216 T CA 1.173 63.138 62.100 -0.226 0.000 1.144 216 T CB -0.491 68.263 68.868 -0.191 0.000 0.866 216 T HN 0.458 nan 8.240 nan 0.000 0.434 217 A N 0.970 123.584 122.820 -0.344 0.000 1.930 217 A HA 0.027 4.212 4.320 -0.225 0.000 0.217 217 A C 2.275 179.652 177.584 -0.345 0.000 1.175 217 A CA 1.067 52.811 52.037 -0.488 0.000 0.627 217 A CB -0.735 17.643 19.000 -1.037 0.000 0.815 217 A HN 0.514 nan 8.150 nan 0.000 0.443 218 I N -0.836 119.584 120.570 -0.249 0.000 2.252 218 I HA -0.275 3.761 4.170 -0.225 0.000 0.245 218 I C 2.698 178.832 176.117 0.027 0.000 1.102 218 I CA 1.409 62.701 61.300 -0.013 0.000 1.385 218 I CB -0.323 37.695 38.000 0.031 0.000 1.064 218 I HN 0.398 nan 8.210 nan 0.000 0.414 219 Q N 0.255 120.033 119.800 -0.036 0.000 2.230 219 Q HA -0.157 4.048 4.340 -0.225 0.000 0.202 219 Q C 1.807 177.797 176.000 -0.017 0.000 0.963 219 Q CA 1.010 56.796 55.803 -0.027 0.000 0.866 219 Q CB 0.086 28.733 28.738 -0.152 0.000 0.931 219 Q HN 0.524 nan 8.270 nan 0.000 0.452 220 E N 0.641 120.815 120.200 -0.043 0.000 2.318 220 E HA -0.020 4.195 4.350 -0.225 0.000 0.193 220 E C 0.336 176.950 176.600 0.023 0.000 0.998 220 E CA 0.158 56.542 56.400 -0.026 0.000 0.859 220 E CB 0.285 29.951 29.700 -0.056 0.000 0.812 220 E HN 0.199 nan 8.360 nan 0.000 0.492 221 S N 1.294 117.028 115.700 0.056 0.000 2.561 221 S HA -0.141 4.195 4.470 -0.225 0.000 0.294 221 S C 0.022 174.670 174.600 0.079 0.000 1.294 221 S CA -0.290 57.963 58.200 0.088 0.000 1.055 221 S CB 0.327 63.566 63.200 0.065 0.000 0.819 221 S HN 0.247 nan 8.310 nan 0.000 0.503 222 N N 2.205 120.943 118.700 0.064 0.000 2.414 222 N HA 0.170 4.776 4.740 -0.225 0.000 0.256 222 N C 0.645 176.191 175.510 0.059 0.000 1.029 222 N CA -0.299 52.785 53.050 0.057 0.000 0.948 222 N CB 0.199 38.709 38.487 0.038 0.000 1.102 222 N HN 0.869 nan 8.380 nan 0.000 0.496 223 Q N 1.898 121.753 119.800 0.091 0.000 1.907 223 Q HA -0.287 3.918 4.340 -0.225 0.000 0.186 223 Q C 0.734 176.801 176.000 0.111 0.000 2.907 223 Q CA 2.243 58.110 55.803 0.106 0.000 0.280 223 Q CB -1.407 27.364 28.738 0.055 0.000 0.444 223 Q HN 0.796 nan 8.270 nan 0.000 0.393 224 G N -1.317 107.476 108.800 -0.011 0.000 3.941 224 G HA2 0.579 4.405 3.960 -0.225 0.000 0.222 224 G HA3 0.579 4.405 3.960 -0.225 0.000 0.222 224 G C -0.539 174.249 174.900 -0.187 0.000 1.118 224 G CA 0.323 45.318 45.100 -0.175 0.000 0.880 224 G HN 0.617 nan 8.290 nan 0.000 0.546 225 A N 0.701 123.471 122.820 -0.083 0.000 2.310 225 A HA 0.740 4.925 4.320 -0.225 0.000 0.299 225 A C -0.709 176.926 177.584 0.085 0.000 1.147 225 A CA -0.426 51.560 52.037 -0.084 0.000 0.818 225 A CB 0.646 19.636 19.000 -0.015 0.000 1.096 225 A HN 0.069 nan 8.150 nan 0.000 0.495 226 F N 1.142 121.081 119.950 -0.020 0.000 2.399 226 F HA 0.425 4.818 4.527 -0.224 0.000 0.342 226 F C 1.465 177.241 175.800 -0.041 0.000 1.106 226 F CA -0.560 57.418 58.000 -0.037 0.000 1.196 226 F CB 0.968 39.951 39.000 -0.028 0.000 1.163 226 F HN 0.685 nan 8.300 nan 0.000 0.547 227 A N 1.812 124.714 122.820 0.137 0.000 2.119 227 A HA 0.087 4.273 4.320 -0.225 0.000 0.217 227 A C 0.892 178.492 177.584 0.026 0.000 1.153 227 A CA 1.058 53.124 52.037 0.049 0.000 0.692 227 A CB -0.129 18.879 19.000 0.013 0.000 0.799 227 A HN 0.486 nan 8.150 nan 0.000 0.458 228 S N -0.226 115.499 115.700 0.041 0.000 2.546 228 S HA 0.522 4.858 4.470 -0.225 0.000 0.272 228 S C -3.135 171.508 174.600 0.071 0.000 1.140 228 S CA -1.370 56.837 58.200 0.012 0.000 0.920 228 S CB 1.618 64.800 63.200 -0.029 0.000 1.083 228 S HN 0.108 nan 8.310 nan 0.000 0.476 229 P HA 0.247 nan 4.420 nan 0.000 0.268 229 P C -0.802 176.546 177.300 0.079 0.000 1.204 229 P CA -0.236 62.953 63.100 0.149 0.000 0.768 229 P CB 0.271 31.989 31.700 0.030 0.000 0.842 230 I N 2.342 122.980 120.570 0.114 0.000 2.472 230 I HA 0.143 4.178 4.170 -0.225 0.000 0.290 230 I C 1.132 177.223 176.117 -0.043 0.000 1.016 230 I CA -0.052 61.242 61.300 -0.009 0.000 1.348 230 I CB 0.640 38.615 38.000 -0.042 0.000 1.417 230 I HN 0.333 nan 8.210 nan 0.000 0.521 231 Q N 5.252 124.997 119.800 -0.092 0.000 2.303 231 Q HA 0.463 4.669 4.340 -0.225 0.000 0.257 231 Q C -1.327 174.526 176.000 -0.246 0.000 0.941 231 Q CA -0.598 55.111 55.803 -0.157 0.000 0.931 231 Q CB 0.985 29.666 28.738 -0.095 0.000 1.215 231 Q HN 0.469 nan 8.270 nan 0.000 0.437 232 L N 2.327 123.250 121.223 -0.500 0.000 2.341 232 L HA 0.511 4.717 4.340 -0.225 0.000 0.267 232 L C -0.587 176.005 176.870 -0.464 0.000 1.022 232 L CA -0.478 54.028 54.840 -0.557 0.000 0.844 232 L CB 2.080 43.604 42.059 -0.892 0.000 1.436 232 L HN 0.692 nan 8.230 nan 0.000 0.483 233 Q N 0.063 119.731 119.800 -0.219 0.000 2.397 233 Q HA 0.517 4.722 4.340 -0.225 0.000 0.275 233 Q C -1.099 175.032 176.000 0.219 0.000 1.090 233 Q CA -0.864 54.950 55.803 0.018 0.000 0.809 233 Q CB 2.776 31.518 28.738 0.006 0.000 1.362 233 Q HN 0.422 nan 8.270 nan 0.000 0.431 234 R N 0.619 121.284 120.500 0.275 0.000 2.546 234 R HA 0.325 4.530 4.340 -0.225 0.000 0.266 234 R C 1.136 177.504 176.300 0.113 0.000 1.086 234 R CA -0.495 55.722 56.100 0.196 0.000 1.160 234 R CB 0.772 31.144 30.300 0.121 0.000 1.138 234 R HN 0.511 nan 8.270 nan 0.000 0.567 235 R N 1.150 121.707 120.500 0.094 0.000 2.139 235 R HA -0.176 4.029 4.340 -0.225 0.000 0.243 235 R C 1.420 177.754 176.300 0.056 0.000 1.145 235 R CA 1.877 58.027 56.100 0.082 0.000 0.976 235 R CB -0.352 29.997 30.300 0.082 0.000 0.866 235 R HN 0.630 nan 8.270 nan 0.000 0.449 236 N N -0.478 118.252 118.700 0.050 0.000 2.467 236 N HA -0.027 4.578 4.740 -0.225 0.000 0.184 236 N C 1.182 176.714 175.510 0.038 0.000 1.106 236 N CA 1.230 54.302 53.050 0.037 0.000 0.892 236 N CB 0.365 38.871 38.487 0.032 0.000 0.969 236 N HN 0.322 nan 8.380 nan 0.000 0.454 237 G N -0.515 108.314 108.800 0.048 0.000 2.238 237 G HA2 -0.269 3.556 3.960 -0.225 0.000 0.217 237 G HA3 -0.269 3.556 3.960 -0.225 0.000 0.217 237 G C 0.049 174.980 174.900 0.052 0.000 0.996 237 G CA 0.227 45.352 45.100 0.040 0.000 0.632 237 G HN 0.832 nan 8.290 nan 0.000 0.503 238 S N 0.551 116.293 115.700 0.071 0.000 2.576 238 S HA 0.605 4.941 4.470 -0.225 0.000 0.276 238 S C 0.192 174.872 174.600 0.133 0.000 1.339 238 S CA 0.449 58.700 58.200 0.085 0.000 1.039 238 S CB 1.442 64.692 63.200 0.083 0.000 0.902 238 S HN 0.903 nan 8.310 nan 0.000 0.516 239 K N 1.257 121.721 120.400 0.107 0.000 2.110 239 K HA 0.715 4.901 4.320 -0.225 0.000 0.263 239 K C -0.499 176.222 176.600 0.201 0.000 0.975 239 K CA -0.753 55.585 56.287 0.086 0.000 0.895 239 K CB 0.225 32.729 32.500 0.007 0.000 1.060 239 K HN 0.671 nan 8.250 nan 0.000 0.448 240 F N -2.292 117.673 119.950 0.024 0.000 2.613 240 F HA 0.696 5.091 4.527 -0.220 0.000 0.314 240 F C -0.799 175.039 175.800 0.063 0.000 1.075 240 F CA -1.232 56.792 58.000 0.039 0.000 0.945 240 F CB 1.488 40.505 39.000 0.027 0.000 1.310 240 F HN 0.385 nan 8.300 nan 0.000 0.467 241 S N 0.795 116.623 115.700 0.213 0.000 2.578 241 S HA 0.728 5.063 4.470 -0.225 0.000 0.283 241 S C -0.848 173.920 174.600 0.280 0.000 1.195 241 S CA -0.717 57.569 58.200 0.144 0.000 1.050 241 S CB 1.793 65.096 63.200 0.171 0.000 1.012 241 S HN 0.542 nan 8.310 nan 0.000 0.511 242 V N 3.384 123.432 119.914 0.223 0.000 2.378 242 V HA 0.259 4.245 4.120 -0.225 0.000 0.288 242 V C -0.567 175.710 176.094 0.305 0.000 1.016 242 V CA -0.445 62.021 62.300 0.277 0.000 0.840 242 V CB 0.975 32.962 31.823 0.273 0.000 0.994 242 V HN 0.926 nan 8.190 nan 0.000 0.431 243 Y N 2.162 122.417 120.300 -0.074 0.000 2.503 243 Y HA 0.190 4.603 4.550 -0.227 0.000 0.278 243 Y C 1.112 176.638 175.900 -0.623 0.000 1.111 243 Y CA -0.430 57.568 58.100 -0.171 0.000 1.270 243 Y CB 0.310 38.702 38.460 -0.115 0.000 1.063 243 Y HN 0.766 nan 8.280 nan 0.000 0.548 244 D N -3.157 116.764 120.400 -0.799 0.000 2.665 244 D HA 0.135 4.640 4.640 -0.225 0.000 0.287 244 D C 0.454 176.196 176.300 -0.931 0.000 1.266 244 D CA -0.389 52.951 54.000 -1.100 0.000 0.830 244 D CB 1.852 42.392 40.800 -0.433 0.000 1.356 244 D HN -0.194 nan 8.370 nan 0.000 0.437 245 V N 0.670 120.236 119.914 -0.580 0.000 2.407 245 V HA -0.223 3.763 4.120 -0.225 0.000 0.248 245 V C 2.593 178.644 176.094 -0.071 0.000 1.055 245 V CA 2.181 64.384 62.300 -0.163 0.000 1.049 245 V CB -0.819 30.934 31.823 -0.117 0.000 0.662 245 V HN 0.625 nan 8.190 nan 0.000 0.455 246 S N -0.265 115.378 115.700 -0.095 0.000 2.392 246 S HA -0.239 4.096 4.470 -0.225 0.000 0.232 246 S C 1.873 176.468 174.600 -0.008 0.000 1.041 246 S CA 2.128 60.306 58.200 -0.037 0.000 1.026 246 S CB -0.467 62.701 63.200 -0.054 0.000 0.845 246 S HN 0.624 nan 8.310 nan 0.000 0.465 247 I N 0.659 121.220 120.570 -0.014 0.000 3.111 247 I HA 0.015 4.050 4.170 -0.225 0.000 0.272 247 I C 1.286 177.444 176.117 0.069 0.000 1.268 247 I CA 0.723 62.035 61.300 0.020 0.000 1.467 247 I CB 0.066 38.073 38.000 0.012 0.000 1.087 247 I HN 0.236 nan 8.210 nan 0.000 0.467 248 L N -0.139 121.140 121.223 0.092 0.000 2.375 248 L HA 0.008 4.213 4.340 -0.225 0.000 0.215 248 L C 2.242 179.194 176.870 0.137 0.000 1.108 248 L CA 0.433 55.360 54.840 0.144 0.000 0.830 248 L CB -0.236 41.941 42.059 0.197 0.000 0.959 248 L HN 0.202 nan 8.230 nan 0.000 0.457 249 I N 1.279 121.911 120.570 0.103 0.000 2.264 249 I HA -0.204 3.832 4.170 -0.225 0.000 0.248 249 I C -0.218 175.960 176.117 0.103 0.000 1.111 249 I CA 1.392 62.751 61.300 0.098 0.000 1.382 249 I CB -1.103 36.941 38.000 0.074 0.000 1.060 249 I HN 0.270 nan 8.210 nan 0.000 0.418 250 P HA -0.004 nan 4.420 nan 0.000 0.249 250 P C 1.401 178.795 177.300 0.156 0.000 1.229 250 P CA 0.937 64.104 63.100 0.112 0.000 0.788 250 P CB 0.308 32.062 31.700 0.090 0.000 1.072 251 I N -0.417 120.262 120.570 0.181 0.000 2.899 251 I HA 0.174 4.209 4.170 -0.225 0.000 0.257 251 I C 1.517 177.846 176.117 0.355 0.000 1.115 251 I CA -0.215 61.233 61.300 0.247 0.000 1.451 251 I CB -0.400 37.711 38.000 0.185 0.000 1.251 251 I HN -0.083 nan 8.210 nan 0.000 0.456 252 I N 0.841 121.598 120.570 0.312 0.000 2.385 252 I HA 0.391 4.426 4.170 -0.225 0.000 0.294 252 I C 1.033 177.237 176.117 0.144 0.000 0.988 252 I CA -0.070 61.401 61.300 0.286 0.000 1.265 252 I CB 1.811 39.969 38.000 0.263 0.000 1.388 252 I HN 0.077 nan 8.210 nan 0.000 0.480 253 A N 7.677 130.539 122.820 0.069 0.000 2.085 253 A HA 0.466 4.651 4.320 -0.225 0.000 0.208 253 A C 0.318 177.927 177.584 0.041 0.000 1.191 253 A CA 0.397 52.464 52.037 0.050 0.000 0.799 253 A CB 0.130 19.147 19.000 0.029 0.000 0.877 253 A HN 0.575 nan 8.150 nan 0.000 0.473 254 L N -0.588 120.668 121.223 0.054 0.000 2.466 254 L HA 0.591 4.796 4.340 -0.225 0.000 0.258 254 L C -1.060 175.951 176.870 0.234 0.000 0.973 254 L CA -0.387 54.525 54.840 0.119 0.000 0.826 254 L CB 2.237 44.369 42.059 0.121 0.000 1.372 254 L HN 0.193 nan 8.230 nan 0.000 0.409 255 M N 1.986 121.642 119.600 0.093 0.000 2.530 255 M HA 0.460 4.805 4.480 -0.225 0.000 0.307 255 M C -0.629 175.534 176.300 -0.229 0.000 1.161 255 M CA -0.896 54.293 55.300 -0.184 0.000 0.903 255 M CB 2.872 35.329 32.600 -0.238 0.000 1.711 255 M HN 0.320 nan 8.290 nan 0.000 0.451 256 V N 2.437 121.957 119.914 -0.657 0.000 2.715 256 V HA 0.114 4.099 4.120 -0.225 0.000 0.299 256 V C -0.988 174.998 176.094 -0.180 0.000 1.054 256 V CA -0.063 62.035 62.300 -0.335 0.000 1.077 256 V CB 0.686 32.207 31.823 -0.503 0.000 0.972 256 V HN 0.701 nan 8.190 nan 0.000 0.484 257 Y N 6.162 126.368 120.300 -0.156 0.000 2.620 257 Y HA 0.252 4.666 4.550 -0.226 0.000 0.330 257 Y C 1.032 176.852 175.900 -0.134 0.000 1.186 257 Y CA 0.528 58.553 58.100 -0.125 0.000 1.467 257 Y CB 0.749 39.156 38.460 -0.089 0.000 1.262 257 Y HN 0.790 nan 8.280 nan 0.000 0.550 258 R N 2.152 122.442 120.500 -0.351 0.000 2.350 258 R HA 0.363 4.568 4.340 -0.225 0.000 0.199 258 R C -0.950 175.177 176.300 -0.288 0.000 0.876 258 R CA 0.617 56.581 56.100 -0.227 0.000 1.062 258 R CB 0.348 30.512 30.300 -0.227 0.000 1.263 258 R HN 0.637 nan 8.270 nan 0.000 0.641 259 C N -0.180 118.774 119.300 -0.576 0.000 2.994 259 C HA 0.802 5.128 4.460 -0.225 0.000 0.305 259 C C -0.361 174.338 174.990 -0.486 0.000 1.251 259 C CA -1.780 57.021 59.018 -0.360 0.000 1.478 259 C CB 1.645 29.252 27.740 -0.223 0.000 1.922 259 C HN 0.489 nan 8.230 nan 0.000 0.472 260 A N 3.427 126.168 122.820 -0.131 0.000 2.488 260 A HA 0.518 4.703 4.320 -0.225 0.000 0.249 260 A C -2.082 175.440 177.584 -0.103 0.000 1.083 260 A CA -0.473 51.554 52.037 -0.016 0.000 0.768 260 A CB -0.385 18.641 19.000 0.043 0.000 1.017 260 A HN 0.715 nan 8.150 nan 0.000 0.496 261 P HA 0.098 nan 4.420 nan 0.000 0.261 261 P C -2.148 175.101 177.300 -0.085 0.000 1.203 261 P CA -0.738 62.289 63.100 -0.123 0.000 0.767 261 P CB 0.415 32.039 31.700 -0.128 0.000 0.785 262 P HA -0.024 nan 4.420 nan 0.000 0.215 262 P C -1.161 176.113 177.300 -0.044 0.000 1.157 262 P CA 1.454 64.526 63.100 -0.047 0.000 0.863 262 P CB -1.271 30.410 31.700 -0.032 0.000 0.787 263 P HA 0.185 nan 4.420 nan 0.000 0.301 263 P C 0.538 177.779 177.300 -0.098 0.000 1.309 263 P CA -0.200 62.867 63.100 -0.055 0.000 0.782 263 P CB 1.315 32.987 31.700 -0.047 0.000 1.282 264 S N -0.353 115.291 115.700 -0.092 0.000 2.294 264 S HA -0.089 4.246 4.470 -0.225 0.000 0.203 264 S C 1.590 175.931 174.600 -0.433 0.000 1.022 264 S CA 1.566 59.622 58.200 -0.241 0.000 0.955 264 S CB -1.516 61.629 63.200 -0.092 0.000 0.943 264 S HN 0.853 nan 8.310 nan 0.000 0.472 265 S N 0.489 115.945 115.700 -0.407 0.000 1.887 265 S HA -0.392 3.943 4.470 -0.225 0.000 0.215 265 S C 0.354 174.593 174.600 -0.602 0.000 0.989 265 S CA 1.569 59.585 58.200 -0.307 0.000 1.659 265 S CB -2.040 61.046 63.200 -0.189 0.000 2.260 265 S HN 0.915 nan 8.310 nan 0.000 0.556 266 Q N 2.797 122.211 119.800 -0.644 0.000 2.296 266 Q HA 0.731 4.936 4.340 -0.225 0.000 0.263 266 Q C -0.626 174.885 176.000 -0.816 0.000 1.026 266 Q CA 0.061 55.565 55.803 -0.499 0.000 0.912 266 Q CB -0.068 28.503 28.738 -0.279 0.000 1.198 266 Q HN 0.594 nan 8.270 nan 0.000 0.407 267 F N 0.000 119.943 119.950 -0.012 0.000 2.286 267 F HA 0.000 4.393 4.527 -0.223 0.000 0.279 267 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 267 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574