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 2ifa_1_F DATA FIRST_RESID 2 DATA SEQUENCE SNFLDLQKQR RSIYALGKTV DLSKAELVAL IQNAIKQAPS AFNSQTSRAL DATA SEQUENCE VLFGQDSQDF WNKIAYSELE KVTPAEAFAG TKAKLESFAA GVGTILLFED DATA SEQUENCE QAVVRNLEEN FPLYAENFQP WSEQAHGIAL YAIWLALAEQ NIGXSVQHYN DATA SEQUENCE PLVDAQVAEK YDLPTNWKXR AQIPFGSIEA PAGEKEFXAD QERFKVFGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 N N 1.916 120.632 118.700 0.027 0.000 2.285 3 N HA 0.186 4.926 4.740 0.001 0.000 0.262 3 N C 0.647 176.220 175.510 0.104 0.000 1.299 3 N CA -0.080 53.007 53.050 0.062 0.000 0.930 3 N CB 0.027 38.543 38.487 0.050 0.000 1.157 3 N HN 0.249 nan 8.380 nan 0.000 0.532 4 F N -0.202 119.735 119.950 -0.021 0.000 2.206 4 F HA 0.024 4.551 4.527 0.001 0.000 0.298 4 F C 2.119 177.909 175.800 -0.017 0.000 1.090 4 F CA 0.566 58.553 58.000 -0.022 0.000 1.323 4 F CB -0.224 38.767 39.000 -0.016 0.000 1.028 4 F HN 0.282 nan 8.300 nan 0.000 0.492 5 L N 0.386 121.531 121.223 -0.130 0.000 2.012 5 L HA -0.240 4.101 4.340 0.001 0.000 0.210 5 L C 2.011 178.756 176.870 -0.208 0.000 1.073 5 L CA 2.029 56.738 54.840 -0.218 0.000 0.748 5 L CB -1.406 40.602 42.059 -0.086 0.000 0.891 5 L HN 0.113 nan 8.230 nan 0.000 0.431 6 D N -0.553 119.773 120.400 -0.123 0.000 2.149 6 D HA -0.200 4.441 4.640 0.001 0.000 0.198 6 D C 2.105 178.330 176.300 -0.125 0.000 0.990 6 D CA 0.829 54.771 54.000 -0.097 0.000 0.839 6 D CB -0.073 40.696 40.800 -0.053 0.000 0.948 6 D HN 0.188 nan 8.370 nan 0.000 0.460 7 L N 0.686 121.811 121.223 -0.162 0.000 2.056 7 L HA -0.126 4.215 4.340 0.001 0.000 0.207 7 L C 2.075 178.795 176.870 -0.250 0.000 1.078 7 L CA 1.592 56.332 54.840 -0.166 0.000 0.749 7 L CB -0.435 41.553 42.059 -0.118 0.000 0.901 7 L HN -0.037 nan 8.230 nan 0.000 0.433 8 Q N -0.348 119.209 119.800 -0.406 0.000 2.061 8 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 8 Q C 2.169 178.053 176.000 -0.193 0.000 0.984 8 Q CA 2.221 57.812 55.803 -0.354 0.000 0.846 8 Q CB -0.177 28.306 28.738 -0.424 0.000 0.902 8 Q HN 0.546 nan 8.270 nan 0.000 0.421 9 K N 0.592 120.901 120.400 -0.152 0.000 2.097 9 K HA -0.214 4.107 4.320 0.001 0.000 0.206 9 K C 2.083 178.634 176.600 -0.082 0.000 1.049 9 K CA 1.225 57.462 56.287 -0.082 0.000 0.933 9 K CB -0.168 32.294 32.500 -0.064 0.000 0.717 9 K HN 0.245 nan 8.250 nan 0.000 0.442 10 Q N 1.454 121.198 119.800 -0.095 0.000 2.291 10 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 10 Q C 0.594 176.541 176.000 -0.088 0.000 0.976 10 Q CA 0.605 56.365 55.803 -0.072 0.000 0.875 10 Q CB 0.244 28.944 28.738 -0.062 0.000 0.927 10 Q HN 0.088 nan 8.270 nan 0.000 0.450 11 R N 1.112 121.524 120.500 -0.147 0.000 2.234 11 R HA 0.166 4.507 4.340 0.001 0.000 0.324 11 R C -0.878 175.250 176.300 -0.288 0.000 1.054 11 R CA -0.073 55.891 56.100 -0.227 0.000 0.912 11 R CB 0.484 30.580 30.300 -0.339 0.000 1.030 11 R HN 0.059 nan 8.270 nan 0.000 0.455 12 R N 1.636 122.001 120.500 -0.225 0.000 2.795 12 R HA 0.298 4.639 4.340 0.001 0.000 0.268 12 R C -0.964 175.341 176.300 0.009 0.000 1.041 12 R CA -0.938 55.061 56.100 -0.168 0.000 0.927 12 R CB 1.737 32.002 30.300 -0.058 0.000 1.235 12 R HN 0.546 nan 8.270 nan 0.000 0.463 13 S N 1.529 117.265 115.700 0.060 0.000 2.452 13 S HA 0.461 4.932 4.470 0.001 0.000 0.284 13 S C 0.073 174.585 174.600 -0.147 0.000 1.171 13 S CA -0.553 57.708 58.200 0.101 0.000 1.064 13 S CB 0.323 63.561 63.200 0.063 0.000 0.967 13 S HN 0.209 nan 8.310 nan 0.000 0.484 14 I N 3.863 124.331 120.570 -0.169 0.000 2.362 14 I HA 0.251 4.421 4.170 0.001 0.000 0.289 14 I C -0.321 175.645 176.117 -0.251 0.000 0.994 14 I CA -0.472 60.748 61.300 -0.134 0.000 1.158 14 I CB 0.850 38.856 38.000 0.010 0.000 1.315 14 I HN 0.671 nan 8.210 nan 0.000 0.451 15 Y N 3.667 124.032 120.300 0.108 0.000 2.481 15 Y HA 0.338 4.888 4.550 0.001 0.000 0.258 15 Y C 1.468 177.393 175.900 0.041 0.000 1.103 15 Y CA -0.130 58.034 58.100 0.106 0.000 1.287 15 Y CB 0.384 38.893 38.460 0.082 0.000 1.108 15 Y HN 0.615 nan 8.280 nan 0.000 0.529 16 A N 1.689 124.594 122.820 0.142 0.000 2.478 16 A HA 0.575 4.895 4.320 0.001 0.000 0.327 16 A C -0.631 176.980 177.584 0.046 0.000 1.431 16 A CA -0.319 51.759 52.037 0.069 0.000 1.014 16 A CB -0.769 18.266 19.000 0.058 0.000 1.143 16 A HN 0.268 nan 8.150 nan 0.000 0.532 17 L N 2.269 123.511 121.223 0.032 0.000 2.331 17 L HA 0.761 5.102 4.340 0.001 0.000 0.275 17 L C 0.912 177.783 176.870 0.003 0.000 1.022 17 L CA -0.642 54.211 54.840 0.022 0.000 0.812 17 L CB 2.079 44.150 42.059 0.019 0.000 1.257 17 L HN 0.689 nan 8.230 nan 0.000 0.435 18 G N 0.400 109.204 108.800 0.007 0.000 3.075 18 G HA2 0.384 4.345 3.960 0.001 0.000 0.253 18 G HA3 0.384 4.345 3.960 0.001 0.000 0.253 18 G C -0.063 174.835 174.900 -0.003 0.000 1.353 18 G CA -0.259 44.842 45.100 0.001 0.000 1.051 18 G HN 0.510 nan 8.290 nan 0.000 0.553 19 K N -0.679 119.722 120.400 0.002 0.000 2.360 19 K HA 0.200 4.521 4.320 0.001 0.000 0.196 19 K C 1.313 177.922 176.600 0.015 0.000 1.049 19 K CA 0.140 56.430 56.287 0.004 0.000 1.049 19 K CB 0.131 32.635 32.500 0.006 0.000 0.881 19 K HN 0.529 nan 8.250 nan 0.000 0.542 20 T N -0.583 113.982 114.554 0.019 0.000 2.926 20 T HA 0.359 4.709 4.350 0.001 0.000 0.307 20 T C -0.522 174.201 174.700 0.039 0.000 1.059 20 T CA -0.026 62.089 62.100 0.024 0.000 1.122 20 T CB 0.710 69.591 68.868 0.022 0.000 0.972 20 T HN -0.053 nan 8.240 nan 0.000 0.545 21 V N 3.629 123.567 119.914 0.040 0.000 2.971 21 V HA 0.379 4.500 4.120 0.001 0.000 0.281 21 V C -1.722 174.397 176.094 0.042 0.000 1.470 21 V CA -0.673 61.661 62.300 0.056 0.000 0.966 21 V CB 2.384 34.258 31.823 0.084 0.000 1.156 21 V HN 1.110 nan 8.190 nan 0.000 0.441 22 D N 6.102 126.528 120.400 0.043 0.000 3.163 22 D HA 0.567 5.208 4.640 0.001 0.000 0.284 22 D C -0.421 175.898 176.300 0.031 0.000 1.368 22 D CA -0.051 53.968 54.000 0.030 0.000 0.895 22 D CB 0.399 41.215 40.800 0.026 0.000 1.061 22 D HN 0.396 nan 8.370 nan 0.000 0.496 23 L N -0.292 120.951 121.223 0.034 0.000 2.506 23 L HA 0.395 4.736 4.340 0.001 0.000 0.257 23 L C -0.147 176.732 176.870 0.014 0.000 0.964 23 L CA -1.144 53.715 54.840 0.031 0.000 0.836 23 L CB 2.299 44.389 42.059 0.052 0.000 1.384 23 L HN 0.089 nan 8.230 nan 0.000 0.410 24 S N 1.067 116.768 115.700 0.001 0.000 2.600 24 S HA 0.129 4.600 4.470 0.001 0.000 0.265 24 S C 0.978 175.551 174.600 -0.046 0.000 1.325 24 S CA -0.172 58.012 58.200 -0.027 0.000 1.002 24 S CB 1.085 64.273 63.200 -0.020 0.000 0.921 24 S HN 0.713 nan 8.310 nan 0.000 0.554 25 K N 2.083 122.411 120.400 -0.120 0.000 2.026 25 K HA -0.079 4.241 4.320 0.001 0.000 0.208 25 K C 2.051 178.616 176.600 -0.057 0.000 1.048 25 K CA 1.688 57.843 56.287 -0.222 0.000 0.929 25 K CB -1.037 31.245 32.500 -0.363 0.000 0.713 25 K HN 0.731 nan 8.250 nan 0.000 0.439 26 A N 1.152 123.954 122.820 -0.030 0.000 2.070 26 A HA -0.144 4.176 4.320 0.001 0.000 0.220 26 A C 1.851 179.451 177.584 0.026 0.000 1.159 26 A CA 1.486 53.531 52.037 0.013 0.000 0.656 26 A CB -0.274 18.729 19.000 0.005 0.000 0.800 26 A HN 0.511 nan 8.150 nan 0.000 0.453 27 E N -0.336 119.875 120.200 0.018 0.000 2.122 27 E HA -0.009 4.341 4.350 0.001 0.000 0.190 27 E C 1.856 178.482 176.600 0.043 0.000 0.977 27 E CA 0.677 57.092 56.400 0.024 0.000 0.820 27 E CB -0.178 29.533 29.700 0.018 0.000 0.770 27 E HN 0.611 nan 8.360 nan 0.000 0.462 28 L N 0.639 121.908 121.223 0.077 0.000 2.027 28 L HA -0.148 4.193 4.340 0.001 0.000 0.206 28 L C 2.469 179.402 176.870 0.106 0.000 1.074 28 L CA 0.708 55.621 54.840 0.122 0.000 0.745 28 L CB -0.415 41.815 42.059 0.285 0.000 0.898 28 L HN 0.038 nan 8.230 nan 0.000 0.433 29 V N 0.281 120.294 119.914 0.166 0.000 2.392 29 V HA -0.312 3.808 4.120 0.001 0.000 0.249 29 V C 2.717 178.840 176.094 0.048 0.000 1.059 29 V CA 1.887 64.266 62.300 0.132 0.000 1.051 29 V CB -0.992 30.932 31.823 0.169 0.000 0.658 29 V HN 0.492 nan 8.190 nan 0.000 0.455 30 A N -0.447 122.396 122.820 0.038 0.000 1.929 30 A HA -0.073 4.247 4.320 0.001 0.000 0.216 30 A C 2.216 179.796 177.584 -0.006 0.000 1.176 30 A CA 1.316 53.361 52.037 0.014 0.000 0.628 30 A CB -0.438 18.571 19.000 0.015 0.000 0.816 30 A HN 0.399 nan 8.150 nan 0.000 0.444 31 L N 0.019 121.237 121.223 -0.009 0.000 2.093 31 L HA -0.096 4.245 4.340 0.001 0.000 0.208 31 L C 2.140 178.974 176.870 -0.060 0.000 1.085 31 L CA 1.763 56.585 54.840 -0.029 0.000 0.755 31 L CB -0.742 41.302 42.059 -0.026 0.000 0.904 31 L HN 0.453 nan 8.230 nan 0.000 0.435 32 I N -0.623 119.899 120.570 -0.081 0.000 2.235 32 I HA -0.289 3.881 4.170 0.001 0.000 0.241 32 I C 2.611 178.678 176.117 -0.084 0.000 1.085 32 I CA 0.804 62.032 61.300 -0.121 0.000 1.378 32 I CB -0.274 37.622 38.000 -0.174 0.000 1.076 32 I HN 0.273 nan 8.210 nan 0.000 0.415 33 Q N 0.719 120.487 119.800 -0.054 0.000 2.061 33 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 33 Q C 2.064 178.041 176.000 -0.038 0.000 0.984 33 Q CA 1.475 57.255 55.803 -0.039 0.000 0.846 33 Q CB -0.224 28.505 28.738 -0.015 0.000 0.902 33 Q HN 0.486 nan 8.270 nan 0.000 0.421 34 N N 0.341 119.021 118.700 -0.032 0.000 2.166 34 N HA -0.119 4.621 4.740 0.001 0.000 0.186 34 N C 1.683 177.169 175.510 -0.039 0.000 1.019 34 N CA 1.261 54.293 53.050 -0.030 0.000 0.856 34 N CB -0.162 38.311 38.487 -0.023 0.000 0.993 34 N HN 0.219 nan 8.380 nan 0.000 0.426 35 A N 1.169 123.960 122.820 -0.048 0.000 1.972 35 A HA -0.047 4.274 4.320 0.001 0.000 0.219 35 A C 2.283 179.835 177.584 -0.054 0.000 1.169 35 A CA 0.799 52.805 52.037 -0.052 0.000 0.635 35 A CB -0.478 18.485 19.000 -0.062 0.000 0.810 35 A HN 0.199 nan 8.150 nan 0.000 0.446 36 I N -0.844 119.690 120.570 -0.061 0.000 2.353 36 I HA -0.215 3.956 4.170 0.001 0.000 0.248 36 I C 2.376 178.460 176.117 -0.054 0.000 1.119 36 I CA 1.293 62.556 61.300 -0.063 0.000 1.417 36 I CB -0.235 37.722 38.000 -0.072 0.000 1.078 36 I HN 0.269 nan 8.210 nan 0.000 0.421 37 K N 0.296 120.667 120.400 -0.047 0.000 2.097 37 K HA -0.221 4.100 4.320 0.001 0.000 0.206 37 K C 2.051 178.626 176.600 -0.043 0.000 1.049 37 K CA 1.198 57.460 56.287 -0.041 0.000 0.933 37 K CB -0.096 32.385 32.500 -0.032 0.000 0.717 37 K HN 0.101 nan 8.250 nan 0.000 0.442 38 Q N 0.195 119.969 119.800 -0.043 0.000 2.435 38 Q HA 0.112 4.453 4.340 0.001 0.000 0.207 38 Q C -0.341 175.630 176.000 -0.048 0.000 0.956 38 Q CA 0.200 55.977 55.803 -0.044 0.000 0.917 38 Q CB 0.339 29.051 28.738 -0.044 0.000 0.997 38 Q HN 0.249 nan 8.270 nan 0.000 0.497 39 A N 2.472 125.264 122.820 -0.046 0.000 2.404 39 A HA 0.344 4.664 4.320 0.001 0.000 0.273 39 A C -2.097 175.454 177.584 -0.054 0.000 1.144 39 A CA -1.208 50.804 52.037 -0.042 0.000 0.806 39 A CB -0.279 18.700 19.000 -0.037 0.000 1.080 39 A HN 0.148 nan 8.150 nan 0.000 0.509 40 P HA 0.222 nan 4.420 nan 0.000 0.269 40 P C -0.341 176.895 177.300 -0.107 0.000 1.215 40 P CA 0.067 63.118 63.100 -0.082 0.000 0.780 40 P CB 1.011 32.663 31.700 -0.079 0.000 0.898 41 S N -0.292 115.317 115.700 -0.153 0.000 2.546 41 S HA 0.648 5.119 4.470 0.001 0.000 0.274 41 S C -0.414 173.978 174.600 -0.347 0.000 1.121 41 S CA -0.964 57.107 58.200 -0.215 0.000 0.887 41 S CB 1.322 64.406 63.200 -0.194 0.000 1.094 41 S HN 0.633 nan 8.310 nan 0.000 0.474 42 A N 2.324 124.847 122.820 -0.495 0.000 2.580 42 A HA 0.386 4.707 4.320 0.001 0.000 0.244 42 A C 0.812 177.838 177.584 -0.931 0.000 1.045 42 A CA 0.379 51.978 52.037 -0.730 0.000 0.761 42 A CB -1.474 17.014 19.000 -0.853 0.000 0.962 42 A HN 2.145 nan 8.150 nan 0.000 0.512 43 F N 0.705 120.546 119.950 -0.181 0.000 3.021 43 F HA -0.321 4.207 4.527 0.001 0.000 0.256 43 F C 0.230 176.011 175.800 -0.031 0.000 0.976 43 F CA 0.687 58.643 58.000 -0.072 0.000 0.861 43 F CB -2.733 36.262 39.000 -0.008 0.000 0.778 43 F HN 0.866 nan 8.300 nan 0.000 0.765 44 N N -0.152 118.455 118.700 -0.155 0.000 2.727 44 N HA -0.260 4.481 4.740 0.001 0.000 0.249 44 N C 1.081 176.517 175.510 -0.124 0.000 1.048 44 N CA 0.995 53.977 53.050 -0.113 0.000 0.714 44 N CB -1.078 37.399 38.487 -0.016 0.000 0.959 44 N HN 0.932 nan 8.380 nan 0.000 0.544 45 S N -0.746 114.755 115.700 -0.331 0.000 2.453 45 S HA -0.129 4.341 4.470 0.001 0.000 0.231 45 S C 0.573 175.103 174.600 -0.115 0.000 1.005 45 S CA 0.884 58.944 58.200 -0.234 0.000 0.949 45 S CB -0.182 62.724 63.200 -0.489 0.000 0.774 45 S HN 0.534 nan 8.310 nan 0.000 0.510 46 Q N 1.277 120.998 119.800 -0.130 0.000 2.431 46 Q HA -0.157 4.183 4.340 0.001 0.000 0.344 46 Q C 0.499 176.453 176.000 -0.076 0.000 1.384 46 Q CA 0.788 56.539 55.803 -0.087 0.000 0.984 46 Q CB -2.519 26.186 28.738 -0.056 0.000 1.204 46 Q HN 0.884 nan 8.270 nan 0.000 0.392 47 T N -3.938 110.568 114.554 -0.080 0.000 3.169 47 T HA 0.146 4.497 4.350 0.001 0.000 0.250 47 T C 0.688 175.328 174.700 -0.100 0.000 1.111 47 T CA 0.221 62.280 62.100 -0.068 0.000 1.010 47 T CB 0.222 69.073 68.868 -0.029 0.000 0.984 47 T HN 0.430 nan 8.240 nan 0.000 0.537 48 S N 1.754 117.393 115.700 -0.102 0.000 2.525 48 S HA 0.701 5.172 4.470 0.001 0.000 0.278 48 S C -0.371 174.098 174.600 -0.217 0.000 1.234 48 S CA -1.066 57.063 58.200 -0.117 0.000 1.058 48 S CB 1.151 64.311 63.200 -0.067 0.000 0.983 48 S HN 0.286 nan 8.310 nan 0.000 0.495 49 R N 1.144 121.445 120.500 -0.332 0.000 2.628 49 R HA 0.806 5.147 4.340 0.001 0.000 0.288 49 R C -0.938 175.202 176.300 -0.268 0.000 0.980 49 R CA -0.623 55.130 56.100 -0.578 0.000 0.891 49 R CB 1.922 31.226 30.300 -1.660 0.000 1.188 49 R HN 0.865 nan 8.270 nan 0.000 0.450 50 A N 2.253 124.996 122.820 -0.128 0.000 2.435 50 A HA 0.727 5.048 4.320 0.001 0.000 0.304 50 A C -1.484 176.180 177.584 0.134 0.000 1.064 50 A CA -0.645 51.419 52.037 0.045 0.000 0.727 50 A CB 1.700 20.675 19.000 -0.041 0.000 1.284 50 A HN 0.483 nan 8.150 nan 0.000 0.415 51 L N 2.518 123.835 121.223 0.157 0.000 2.342 51 L HA 0.611 4.952 4.340 0.001 0.000 0.276 51 L C -1.079 175.725 176.870 -0.109 0.000 0.997 51 L CA -0.262 54.612 54.840 0.056 0.000 0.838 51 L CB 1.679 43.805 42.059 0.113 0.000 1.224 51 L HN 0.451 nan 8.230 nan 0.000 0.416 52 V N 6.153 125.991 119.914 -0.126 0.000 2.439 52 V HA 0.504 4.625 4.120 0.001 0.000 0.282 52 V C 0.034 175.964 176.094 -0.274 0.000 1.039 52 V CA -0.500 61.674 62.300 -0.209 0.000 0.913 52 V CB 1.514 33.231 31.823 -0.176 0.000 0.983 52 V HN 0.575 nan 8.190 nan 0.000 0.460 53 L N 4.641 125.643 121.223 -0.368 0.000 2.354 53 L HA 0.711 5.051 4.340 0.001 0.000 0.269 53 L C -1.159 175.461 176.870 -0.417 0.000 1.005 53 L CA -0.364 54.315 54.840 -0.269 0.000 0.819 53 L CB 2.049 44.008 42.059 -0.166 0.000 1.311 53 L HN 0.430 nan 8.230 nan 0.000 0.423 54 F N -0.167 119.833 119.950 0.084 0.000 2.599 54 F HA 0.717 5.245 4.527 0.001 0.000 0.311 54 F C 0.905 176.747 175.800 0.071 0.000 1.076 54 F CA 0.046 58.088 58.000 0.070 0.000 0.937 54 F CB 1.801 40.846 39.000 0.074 0.000 1.282 54 F HN 0.686 nan 8.300 nan 0.000 0.460 55 G N 1.866 110.839 108.800 0.287 0.000 2.634 55 G HA2 -0.321 3.639 3.960 0.001 0.000 0.309 55 G HA3 -0.321 3.639 3.960 0.001 0.000 0.309 55 G C 1.110 176.106 174.900 0.159 0.000 1.265 55 G CA 0.698 45.905 45.100 0.178 0.000 0.998 55 G HN 0.571 nan 8.290 nan 0.000 0.551 56 Q N 0.022 119.904 119.800 0.137 0.000 2.029 56 Q HA -0.169 4.171 4.340 0.001 0.000 0.209 56 Q C 2.413 178.506 176.000 0.154 0.000 0.999 56 Q CA 2.622 58.501 55.803 0.128 0.000 0.857 56 Q CB -0.706 28.095 28.738 0.104 0.000 0.926 56 Q HN 0.714 nan 8.270 nan 0.000 0.415 57 D N -0.561 119.941 120.400 0.170 0.000 2.116 57 D HA -0.140 4.500 4.640 0.001 0.000 0.193 57 D C 1.893 178.311 176.300 0.196 0.000 0.998 57 D CA 1.528 55.650 54.000 0.204 0.000 0.836 57 D CB -0.101 40.832 40.800 0.222 0.000 0.951 57 D HN 0.171 nan 8.370 nan 0.000 0.449 58 S N 0.188 115.984 115.700 0.161 0.000 2.348 58 S HA -0.184 4.286 4.470 0.001 0.000 0.221 58 S C 1.959 176.750 174.600 0.318 0.000 1.033 58 S CA 1.323 59.627 58.200 0.174 0.000 1.010 58 S CB -0.003 63.268 63.200 0.119 0.000 0.891 58 S HN 0.241 nan 8.310 nan 0.000 0.442 59 Q N 0.390 120.355 119.800 0.274 0.000 2.020 59 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 59 Q C 1.898 178.066 176.000 0.280 0.000 0.982 59 Q CA 1.724 57.704 55.803 0.294 0.000 0.838 59 Q CB -0.385 28.463 28.738 0.183 0.000 0.899 59 Q HN 0.455 nan 8.270 nan 0.000 0.423 60 D N 0.197 120.723 120.400 0.209 0.000 2.190 60 D HA -0.167 4.474 4.640 0.001 0.000 0.200 60 D C 1.427 177.822 176.300 0.159 0.000 0.992 60 D CA 0.727 54.827 54.000 0.166 0.000 0.854 60 D CB -0.228 40.656 40.800 0.141 0.000 0.936 60 D HN 0.151 nan 8.370 nan 0.000 0.462 61 F N -0.395 119.565 119.950 0.017 0.000 2.126 61 F HA -0.182 4.346 4.527 0.001 0.000 0.299 61 F C 1.680 177.363 175.800 -0.195 0.000 1.096 61 F CA 1.483 59.392 58.000 -0.151 0.000 1.255 61 F CB -0.521 38.257 39.000 -0.371 0.000 0.997 61 F HN 0.008 nan 8.300 nan 0.000 0.479 62 W N 0.363 121.582 121.300 -0.135 0.000 2.480 62 W HA 0.001 4.661 4.660 0.001 0.000 0.299 62 W C 2.208 178.636 176.519 -0.153 0.000 1.187 62 W CA 0.709 57.913 57.345 -0.236 0.000 1.347 62 W CB -0.798 28.673 29.460 0.019 0.000 1.121 62 W HN -0.149 nan 8.180 nan 0.000 0.533 63 N N 0.516 119.326 118.700 0.184 0.000 2.457 63 N HA -0.035 4.706 4.740 0.001 0.000 0.180 63 N C 1.144 176.768 175.510 0.191 0.000 1.050 63 N CA 1.046 54.177 53.050 0.135 0.000 0.906 63 N CB -0.030 38.527 38.487 0.116 0.000 0.968 63 N HN 0.149 nan 8.380 nan 0.000 0.445 64 K N 0.447 120.907 120.400 0.100 0.000 2.344 64 K HA 0.376 4.696 4.320 0.001 0.000 0.229 64 K C 2.000 178.599 176.600 -0.002 0.000 1.112 64 K CA -0.089 56.238 56.287 0.066 0.000 0.850 64 K CB -0.310 32.223 32.500 0.055 0.000 1.311 64 K HN -0.144 nan 8.250 nan 0.000 0.448 65 I N 1.270 121.804 120.570 -0.060 0.000 2.069 65 I HA -0.332 3.839 4.170 0.001 0.000 0.237 65 I C 2.255 178.256 176.117 -0.193 0.000 1.053 65 I CA 1.769 63.005 61.300 -0.107 0.000 1.311 65 I CB -0.465 37.487 38.000 -0.079 0.000 1.030 65 I HN 0.206 nan 8.210 nan 0.000 0.398 66 A N 0.012 122.590 122.820 -0.404 0.000 1.858 66 A HA -0.290 4.031 4.320 0.001 0.000 0.216 66 A C 2.385 179.873 177.584 -0.161 0.000 1.190 66 A CA 1.652 53.440 52.037 -0.415 0.000 0.617 66 A CB -1.364 17.260 19.000 -0.626 0.000 0.827 66 A HN 0.555 nan 8.150 nan 0.000 0.443 67 Y N 1.547 121.717 120.300 -0.216 0.000 2.081 67 Y HA -0.330 4.221 4.550 0.001 0.000 0.280 67 Y C 3.067 178.919 175.900 -0.079 0.000 1.163 67 Y CA 1.886 59.908 58.100 -0.130 0.000 1.135 67 Y CB -0.086 38.321 38.460 -0.087 0.000 0.970 67 Y HN 0.541 nan 8.280 nan 0.000 0.498 68 S N -0.168 115.511 115.700 -0.035 0.000 2.383 68 S HA -0.207 4.263 4.470 0.001 0.000 0.229 68 S C 1.571 176.138 174.600 -0.055 0.000 1.030 68 S CA 1.415 59.549 58.200 -0.109 0.000 1.002 68 S CB -0.430 62.723 63.200 -0.078 0.000 0.829 68 S HN 0.495 nan 8.310 nan 0.000 0.467 69 E N 1.012 121.191 120.200 -0.036 0.000 2.152 69 E HA 0.079 4.430 4.350 0.001 0.000 0.192 69 E C 2.051 178.658 176.600 0.012 0.000 0.983 69 E CA 0.432 56.824 56.400 -0.013 0.000 0.818 69 E CB -0.273 29.416 29.700 -0.017 0.000 0.758 69 E HN 0.416 nan 8.360 nan 0.000 0.467 70 L N 0.820 122.054 121.223 0.018 0.000 2.240 70 L HA -0.056 4.285 4.340 0.001 0.000 0.211 70 L C 1.849 178.771 176.870 0.086 0.000 1.106 70 L CA 1.116 55.994 54.840 0.063 0.000 0.793 70 L CB -0.748 41.349 42.059 0.064 0.000 0.927 70 L HN 0.145 nan 8.230 nan 0.000 0.446 71 E N -0.229 120.010 120.200 0.065 0.000 2.515 71 E HA -0.228 4.122 4.350 0.001 0.000 0.201 71 E C 1.665 178.287 176.600 0.038 0.000 1.071 71 E CA 0.469 56.905 56.400 0.060 0.000 0.880 71 E CB 0.216 29.902 29.700 -0.024 0.000 0.828 71 E HN 0.148 nan 8.360 nan 0.000 0.540 72 K N 0.314 120.733 120.400 0.032 0.000 2.335 72 K HA -0.025 4.296 4.320 0.001 0.000 0.195 72 K C 1.285 177.908 176.600 0.038 0.000 1.058 72 K CA 0.411 56.714 56.287 0.026 0.000 0.988 72 K CB 0.803 33.313 32.500 0.017 0.000 0.880 72 K HN 0.064 nan 8.250 nan 0.000 0.513 73 V N -0.698 119.248 119.914 0.054 0.000 3.121 73 V HA 0.413 4.534 4.120 0.001 0.000 0.344 73 V C -0.272 175.865 176.094 0.071 0.000 1.390 73 V CA 0.028 62.364 62.300 0.060 0.000 1.177 73 V CB -0.473 31.391 31.823 0.068 0.000 1.163 73 V HN 0.224 nan 8.190 nan 0.000 0.484 74 T N -1.918 112.681 114.554 0.076 0.000 2.952 74 T HA 0.706 5.056 4.350 0.001 0.000 0.305 74 T C -3.020 171.729 174.700 0.081 0.000 1.064 74 T CA -1.556 60.595 62.100 0.085 0.000 1.008 74 T CB 1.689 70.623 68.868 0.110 0.000 1.078 74 T HN 0.128 nan 8.240 nan 0.000 0.459 75 P HA 0.312 nan 4.420 nan 0.000 0.267 75 P C 0.920 178.270 177.300 0.084 0.000 1.200 75 P CA -0.349 62.788 63.100 0.061 0.000 0.772 75 P CB 0.274 32.005 31.700 0.052 0.000 0.855 76 A N 2.118 124.974 122.820 0.059 0.000 2.178 76 A HA -0.200 4.121 4.320 0.001 0.000 0.218 76 A C 2.022 179.673 177.584 0.112 0.000 1.157 76 A CA 1.488 53.562 52.037 0.063 0.000 0.689 76 A CB -0.906 18.078 19.000 -0.026 0.000 0.787 76 A HN 0.728 nan 8.150 nan 0.000 0.465 77 E N -0.167 120.087 120.200 0.092 0.000 2.152 77 E HA -0.026 4.324 4.350 0.001 0.000 0.192 77 E C 1.629 178.304 176.600 0.126 0.000 0.983 77 E CA 0.745 57.202 56.400 0.094 0.000 0.818 77 E CB -0.141 29.594 29.700 0.059 0.000 0.758 77 E HN 0.551 nan 8.360 nan 0.000 0.467 78 A N 0.180 123.078 122.820 0.131 0.000 2.302 78 A HA 0.046 4.367 4.320 0.001 0.000 0.219 78 A C 1.241 178.924 177.584 0.165 0.000 1.243 78 A CA -0.296 51.811 52.037 0.116 0.000 0.856 78 A CB -0.621 18.436 19.000 0.094 0.000 0.893 78 A HN 0.410 nan 8.150 nan 0.000 0.491 79 F N 1.407 121.397 119.950 0.066 0.000 1.993 79 F HA -0.231 4.296 4.527 0.001 0.000 0.297 79 F C 2.440 178.297 175.800 0.095 0.000 1.177 79 F CA 1.962 60.028 58.000 0.111 0.000 1.182 79 F CB -0.881 38.172 39.000 0.087 0.000 0.958 79 F HN 0.272 nan 8.300 nan 0.000 0.496 80 A N 0.259 123.026 122.820 -0.088 0.000 1.940 80 A HA -0.092 4.229 4.320 0.001 0.000 0.219 80 A C 2.481 179.947 177.584 -0.197 0.000 1.176 80 A CA 1.945 53.843 52.037 -0.232 0.000 0.631 80 A CB -1.903 17.080 19.000 -0.029 0.000 0.814 80 A HN 0.657 nan 8.150 nan 0.000 0.446 81 G N -1.005 107.740 108.800 -0.091 0.000 2.459 81 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 81 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 81 G C 1.607 176.422 174.900 -0.142 0.000 1.183 81 G CA 1.742 46.786 45.100 -0.092 0.000 0.776 81 G HN 0.436 nan 8.290 nan 0.000 0.552 82 T N 0.371 114.849 114.554 -0.126 0.000 2.708 82 T HA -0.100 4.251 4.350 0.001 0.000 0.266 82 T C 2.220 176.701 174.700 -0.366 0.000 1.037 82 T CA 1.574 63.583 62.100 -0.151 0.000 1.146 82 T CB -0.190 68.655 68.868 -0.038 0.000 0.865 82 T HN 0.402 nan 8.240 nan 0.000 0.435 83 K N 1.073 121.108 120.400 -0.608 0.000 2.063 83 K HA -0.112 4.208 4.320 0.001 0.000 0.208 83 K C 2.472 178.768 176.600 -0.507 0.000 1.048 83 K CA 1.370 57.114 56.287 -0.905 0.000 0.928 83 K CB -0.336 31.596 32.500 -0.947 0.000 0.713 83 K HN 0.294 nan 8.250 nan 0.000 0.442 84 A N 1.406 124.010 122.820 -0.360 0.000 1.877 84 A HA -0.200 4.121 4.320 0.001 0.000 0.216 84 A C 2.017 179.417 177.584 -0.306 0.000 1.186 84 A CA 1.952 53.825 52.037 -0.275 0.000 0.620 84 A CB -0.537 18.338 19.000 -0.207 0.000 0.822 84 A HN 0.328 nan 8.150 nan 0.000 0.443 85 K N 0.331 120.545 120.400 -0.310 0.000 2.009 85 K HA -0.060 4.260 4.320 0.001 0.000 0.210 85 K C 1.701 177.971 176.600 -0.550 0.000 1.049 85 K CA 1.826 57.868 56.287 -0.407 0.000 0.929 85 K CB -0.837 31.512 32.500 -0.253 0.000 0.714 85 K HN 0.422 nan 8.250 nan 0.000 0.440 86 L N 0.422 121.460 121.223 -0.309 0.000 2.187 86 L HA -0.163 4.177 4.340 0.001 0.000 0.213 86 L C 2.372 179.123 176.870 -0.199 0.000 1.100 86 L CA 1.521 56.283 54.840 -0.130 0.000 0.765 86 L CB -0.350 41.673 42.059 -0.060 0.000 0.904 86 L HN 0.370 nan 8.230 nan 0.000 0.437 87 E N -0.351 119.689 120.200 -0.266 0.000 2.285 87 E HA -0.145 4.206 4.350 0.001 0.000 0.194 87 E C 2.183 178.642 176.600 -0.236 0.000 0.997 87 E CA 0.910 57.192 56.400 -0.197 0.000 0.845 87 E CB 0.191 29.779 29.700 -0.186 0.000 0.782 87 E HN 0.448 nan 8.360 nan 0.000 0.491 88 S N -0.778 114.690 115.700 -0.386 0.000 2.489 88 S HA -0.043 4.428 4.470 0.001 0.000 0.228 88 S C 1.389 175.784 174.600 -0.343 0.000 0.995 88 S CA 0.246 58.221 58.200 -0.374 0.000 0.934 88 S CB -0.191 62.728 63.200 -0.469 0.000 0.771 88 S HN 0.148 nan 8.310 nan 0.000 0.522 89 F N 1.967 121.678 119.950 -0.399 0.000 2.317 89 F HA 0.514 5.042 4.527 0.001 0.000 0.290 89 F C 2.671 178.129 175.800 -0.569 0.000 1.075 89 F CA -0.359 57.233 58.000 -0.680 0.000 1.380 89 F CB -1.127 36.990 39.000 -1.472 0.000 1.093 89 F HN 0.302 nan 8.300 nan 0.000 0.524 90 A N -0.143 122.551 122.820 -0.211 0.000 2.209 90 A HA 0.252 4.573 4.320 0.001 0.000 0.212 90 A C 2.055 179.653 177.584 0.023 0.000 1.158 90 A CA 1.010 53.079 52.037 0.053 0.000 0.742 90 A CB -1.041 18.061 19.000 0.170 0.000 0.790 90 A HN 0.186 nan 8.150 nan 0.000 0.472 91 A N -0.390 122.405 122.820 -0.042 0.000 2.276 91 A HA 0.486 4.807 4.320 0.001 0.000 0.212 91 A C 1.205 178.770 177.584 -0.031 0.000 1.230 91 A CA 0.577 52.594 52.037 -0.033 0.000 0.844 91 A CB -0.715 18.251 19.000 -0.057 0.000 0.860 91 A HN 0.587 nan 8.150 nan 0.000 0.486 92 G N -1.849 106.925 108.800 -0.043 0.000 2.568 92 G HA2 0.400 4.361 3.960 0.001 0.000 0.293 92 G HA3 0.400 4.361 3.960 0.001 0.000 0.293 92 G C 0.870 175.702 174.900 -0.115 0.000 1.347 92 G CA 0.177 45.226 45.100 -0.084 0.000 1.039 92 G HN 0.020 nan 8.290 nan 0.000 0.523 93 V N -0.080 119.701 119.914 -0.222 0.000 2.379 93 V HA 0.285 4.405 4.120 0.001 0.000 0.245 93 V C 1.547 177.501 176.094 -0.233 0.000 1.044 93 V CA 2.035 64.228 62.300 -0.179 0.000 1.036 93 V CB -0.584 31.161 31.823 -0.129 0.000 0.664 93 V HN 1.026 nan 8.190 nan 0.000 0.453 94 G N -1.745 106.553 108.800 -0.837 0.000 2.600 94 G HA2 0.553 4.513 3.960 0.001 0.000 0.293 94 G HA3 0.553 4.513 3.960 0.001 0.000 0.293 94 G C -1.394 173.186 174.900 -0.533 0.000 1.408 94 G CA -0.238 44.449 45.100 -0.687 0.000 0.782 94 G HN -0.035 nan 8.290 nan 0.000 0.482 95 T N 0.338 114.835 114.554 -0.094 0.000 2.876 95 T HA 0.638 4.988 4.350 0.001 0.000 0.289 95 T C -0.579 174.136 174.700 0.025 0.000 1.014 95 T CA -0.220 61.944 62.100 0.107 0.000 0.986 95 T CB 1.459 70.388 68.868 0.101 0.000 1.021 95 T HN 0.402 nan 8.240 nan 0.000 0.458 96 I N 3.264 123.839 120.570 0.009 0.000 2.411 96 I HA 0.308 4.479 4.170 0.001 0.000 0.284 96 I C -1.196 174.773 176.117 -0.247 0.000 1.012 96 I CA -0.840 60.383 61.300 -0.128 0.000 1.119 96 I CB 1.485 39.403 38.000 -0.137 0.000 1.261 96 I HN 0.261 nan 8.210 nan 0.000 0.448 97 L N 7.308 128.345 121.223 -0.311 0.000 2.259 97 L HA 0.350 4.690 4.340 0.001 0.000 0.288 97 L C -0.397 176.206 176.870 -0.444 0.000 1.051 97 L CA -0.240 54.321 54.840 -0.464 0.000 0.824 97 L CB 0.923 42.710 42.059 -0.452 0.000 1.206 97 L HN 0.402 nan 8.230 nan 0.000 0.429 98 L N 4.581 125.518 121.223 -0.477 0.000 2.292 98 L HA 0.565 4.905 4.340 0.001 0.000 0.284 98 L C -0.672 175.887 176.870 -0.519 0.000 1.065 98 L CA 0.351 55.017 54.840 -0.290 0.000 0.806 98 L CB 0.512 42.540 42.059 -0.051 0.000 1.175 98 L HN 0.255 nan 8.230 nan 0.000 0.431 99 F N 2.287 122.153 119.950 -0.140 0.000 2.598 99 F HA 0.602 5.130 4.527 0.001 0.000 0.327 99 F C 0.090 175.758 175.800 -0.219 0.000 1.057 99 F CA -0.803 57.082 58.000 -0.192 0.000 0.957 99 F CB 1.640 40.471 39.000 -0.281 0.000 1.278 99 F HN 0.258 nan 8.300 nan 0.000 0.484 100 E N 1.019 121.227 120.200 0.012 0.000 2.216 100 E HA 0.104 4.454 4.350 0.001 0.000 0.260 100 E C -1.533 175.039 176.600 -0.047 0.000 0.880 100 E CA -0.587 55.789 56.400 -0.040 0.000 0.765 100 E CB 1.955 31.640 29.700 -0.025 0.000 1.174 100 E HN 0.481 nan 8.360 nan 0.000 0.417 101 D N 2.805 123.138 120.400 -0.112 0.000 2.363 101 D HA -0.020 4.620 4.640 0.001 0.000 0.263 101 D C 0.680 176.994 176.300 0.023 0.000 1.258 101 D CA 0.219 54.184 54.000 -0.059 0.000 0.907 101 D CB 0.789 41.543 40.800 -0.076 0.000 1.107 101 D HN 0.211 nan 8.370 nan 0.000 0.495 102 Q N 2.852 122.688 119.800 0.060 0.000 2.331 102 Q HA -0.020 4.321 4.340 0.001 0.000 0.203 102 Q C 1.816 177.843 176.000 0.045 0.000 0.944 102 Q CA 0.426 56.261 55.803 0.055 0.000 0.892 102 Q CB -0.055 28.721 28.738 0.062 0.000 0.983 102 Q HN 0.633 nan 8.270 nan 0.000 0.482 103 A N 1.239 124.094 122.820 0.058 0.000 1.873 103 A HA -0.183 4.138 4.320 0.001 0.000 0.218 103 A C 2.303 179.903 177.584 0.027 0.000 1.193 103 A CA 2.282 54.345 52.037 0.044 0.000 0.629 103 A CB -0.991 18.047 19.000 0.064 0.000 0.826 103 A HN 0.276 nan 8.150 nan 0.000 0.447 104 V N -2.541 117.399 119.914 0.042 0.000 2.594 104 V HA -0.130 3.990 4.120 0.001 0.000 0.253 104 V C 2.149 178.268 176.094 0.041 0.000 1.069 104 V CA 1.971 64.303 62.300 0.053 0.000 1.082 104 V CB -1.047 30.822 31.823 0.077 0.000 0.680 104 V HN 0.285 nan 8.190 nan 0.000 0.469 105 V N -0.207 119.722 119.914 0.026 0.000 3.354 105 V HA 0.160 4.281 4.120 0.001 0.000 0.258 105 V C 2.568 178.585 176.094 -0.128 0.000 1.159 105 V CA 1.107 63.396 62.300 -0.019 0.000 1.125 105 V CB -0.304 31.559 31.823 0.067 0.000 0.774 105 V HN 0.473 nan 8.190 nan 0.000 0.464 106 R N 0.745 121.200 120.500 -0.075 0.000 2.210 106 R HA 0.036 4.376 4.340 0.001 0.000 0.203 106 R C 2.031 178.266 176.300 -0.108 0.000 1.010 106 R CA 1.102 57.153 56.100 -0.081 0.000 1.008 106 R CB -0.166 30.117 30.300 -0.029 0.000 0.923 106 R HN 0.723 nan 8.270 nan 0.000 0.469 107 N N 0.629 119.265 118.700 -0.106 0.000 2.336 107 N HA -0.105 4.636 4.740 0.001 0.000 0.177 107 N C 1.443 176.848 175.510 -0.175 0.000 1.018 107 N CA 0.881 53.868 53.050 -0.105 0.000 0.878 107 N CB -0.089 38.361 38.487 -0.063 0.000 0.997 107 N HN 0.064 nan 8.380 nan 0.000 0.433 108 L N 1.637 122.703 121.223 -0.262 0.000 2.610 108 L HA 0.116 4.457 4.340 0.001 0.000 0.232 108 L C 2.391 178.854 176.870 -0.677 0.000 1.149 108 L CA 0.604 55.197 54.840 -0.412 0.000 0.872 108 L CB -0.717 41.101 42.059 -0.403 0.000 0.992 108 L HN 0.263 nan 8.230 nan 0.000 0.447 109 E N 0.680 120.575 120.200 -0.508 0.000 2.002 109 E HA -0.240 4.111 4.350 0.001 0.000 0.205 109 E C 1.297 177.823 176.600 -0.124 0.000 1.020 109 E CA 1.639 57.822 56.400 -0.361 0.000 0.856 109 E CB -0.059 29.536 29.700 -0.175 0.000 0.788 109 E HN 0.460 nan 8.360 nan 0.000 0.477 110 E N 0.717 120.875 120.200 -0.069 0.000 2.335 110 E HA -0.070 4.281 4.350 0.001 0.000 0.191 110 E C 0.213 176.809 176.600 -0.006 0.000 1.150 110 E CA 0.308 56.709 56.400 0.002 0.000 1.001 110 E CB -0.280 29.418 29.700 -0.003 0.000 1.127 110 E HN 0.206 nan 8.360 nan 0.000 0.462 111 N N -0.336 118.334 118.700 -0.050 0.000 2.373 111 N HA 0.102 4.842 4.740 0.001 0.000 0.181 111 N C -1.163 174.256 175.510 -0.152 0.000 1.082 111 N CA 0.268 53.221 53.050 -0.162 0.000 0.885 111 N CB 0.286 38.589 38.487 -0.306 0.000 0.977 111 N HN 0.014 nan 8.380 nan 0.000 0.462 112 F N 0.123 120.177 119.950 0.174 0.000 2.671 112 F HA 0.340 4.868 4.527 0.001 0.000 0.332 112 F C -2.028 173.880 175.800 0.180 0.000 1.189 112 F CA -2.695 55.416 58.000 0.186 0.000 0.988 112 F CB 2.057 41.196 39.000 0.231 0.000 1.258 112 F HN -0.097 nan 8.300 nan 0.000 0.471 113 P HA 0.210 nan 4.420 nan 0.000 0.253 113 P C 0.199 177.580 177.300 0.135 0.000 1.508 113 P CA 0.606 63.820 63.100 0.189 0.000 0.883 113 P CB 0.378 32.160 31.700 0.136 0.000 1.519 114 L N -2.214 119.107 121.223 0.162 0.000 3.695 114 L HA 0.271 4.611 4.340 0.001 0.000 0.349 114 L C -0.101 176.730 176.870 -0.065 0.000 1.304 114 L CA -0.008 54.850 54.840 0.030 0.000 1.078 114 L CB 0.494 42.554 42.059 0.001 0.000 1.440 114 L HN -0.170 nan 8.230 nan 0.000 0.620 115 Y N -1.035 119.205 120.300 -0.100 0.000 2.777 115 Y HA 0.378 4.928 4.550 0.001 0.000 0.248 115 Y C 1.477 177.258 175.900 -0.199 0.000 1.127 115 Y CA -0.047 57.884 58.100 -0.281 0.000 1.149 115 Y CB 0.801 38.966 38.460 -0.491 0.000 1.230 115 Y HN 0.083 nan 8.280 nan 0.000 0.586 116 A N -0.318 122.557 122.820 0.091 0.000 2.016 116 A HA -0.053 4.267 4.320 0.001 0.000 0.217 116 A C 1.862 179.451 177.584 0.007 0.000 1.162 116 A CA 1.204 53.337 52.037 0.161 0.000 0.662 116 A CB 0.002 19.079 19.000 0.128 0.000 0.812 116 A HN 0.306 nan 8.150 nan 0.000 0.450 117 E N 0.491 120.622 120.200 -0.115 0.000 2.409 117 E HA -0.131 4.220 4.350 0.001 0.000 0.198 117 E C 0.648 177.096 176.600 -0.253 0.000 1.024 117 E CA 1.232 57.539 56.400 -0.154 0.000 0.861 117 E CB -0.338 29.256 29.700 -0.177 0.000 0.788 117 E HN 0.801 nan 8.360 nan 0.000 0.521 118 N N -0.650 117.787 118.700 -0.438 0.000 2.516 118 N HA 0.083 4.824 4.740 0.001 0.000 0.197 118 N C 1.198 176.214 175.510 -0.824 0.000 1.064 118 N CA -0.160 52.380 53.050 -0.850 0.000 0.866 118 N CB -0.214 37.426 38.487 -1.412 0.000 1.255 118 N HN -0.089 nan 8.380 nan 0.000 0.447 119 F N 1.942 121.646 119.950 -0.411 0.000 2.005 119 F HA -0.259 4.269 4.527 0.001 0.000 0.297 119 F C 2.730 178.568 175.800 0.063 0.000 1.175 119 F CA 1.696 59.663 58.000 -0.056 0.000 1.192 119 F CB -0.906 38.127 39.000 0.056 0.000 0.953 119 F HN 0.011 nan 8.300 nan 0.000 0.504 120 Q N 0.207 120.166 119.800 0.264 0.000 2.077 120 Q HA -0.172 4.168 4.340 0.001 0.000 0.206 120 Q C -0.604 175.492 176.000 0.159 0.000 0.989 120 Q CA 2.320 58.228 55.803 0.175 0.000 0.853 120 Q CB -1.622 27.181 28.738 0.109 0.000 0.907 120 Q HN 0.151 nan 8.270 nan 0.000 0.418 121 P HA -0.166 nan 4.420 nan 0.000 0.216 121 P C 0.470 177.925 177.300 0.258 0.000 1.153 121 P CA 1.411 64.582 63.100 0.118 0.000 0.858 121 P CB -0.289 31.430 31.700 0.033 0.000 0.789 122 W N -0.239 121.130 121.300 0.115 0.000 2.350 122 W HA -0.043 4.618 4.660 0.002 0.000 0.289 122 W C 2.739 179.305 176.519 0.077 0.000 1.215 122 W CA 1.108 58.513 57.345 0.099 0.000 1.236 122 W CB -1.777 27.764 29.460 0.135 0.000 1.130 122 W HN 0.021 nan 8.180 nan 0.000 0.541 123 S N -0.200 115.697 115.700 0.327 0.000 2.357 123 S HA -0.143 4.328 4.470 0.001 0.000 0.221 123 S C 1.816 176.514 174.600 0.163 0.000 1.031 123 S CA 1.324 59.642 58.200 0.197 0.000 0.982 123 S CB -0.187 63.111 63.200 0.164 0.000 0.853 123 S HN 0.073 nan 8.310 nan 0.000 0.458 124 E N 1.240 121.535 120.200 0.159 0.000 2.058 124 E HA -0.182 4.169 4.350 0.001 0.000 0.194 124 E C 2.289 178.993 176.600 0.173 0.000 0.997 124 E CA 1.332 57.817 56.400 0.143 0.000 0.801 124 E CB -0.556 29.211 29.700 0.112 0.000 0.746 124 E HN 0.698 nan 8.360 nan 0.000 0.450 125 Q N 0.198 120.099 119.800 0.169 0.000 2.135 125 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 125 Q C 2.156 178.218 176.000 0.104 0.000 0.981 125 Q CA 1.501 57.388 55.803 0.139 0.000 0.856 125 Q CB -0.212 28.623 28.738 0.162 0.000 0.902 125 Q HN 0.241 nan 8.270 nan 0.000 0.425 126 A N 0.747 123.626 122.820 0.099 0.000 1.969 126 A HA -0.225 4.096 4.320 0.001 0.000 0.218 126 A C 1.922 179.546 177.584 0.066 0.000 1.169 126 A CA 1.500 53.564 52.037 0.046 0.000 0.635 126 A CB -0.755 18.254 19.000 0.015 0.000 0.810 126 A HN 0.486 nan 8.150 nan 0.000 0.445 127 H N -0.340 118.742 119.070 0.020 0.000 2.428 127 H HA -0.052 4.505 4.556 0.001 0.000 0.296 127 H C 2.124 177.474 175.328 0.036 0.000 1.062 127 H CA 1.459 57.513 56.048 0.010 0.000 1.350 127 H CB -0.213 29.556 29.762 0.010 0.000 1.403 127 H HN 0.412 nan 8.280 nan 0.000 0.533 128 G N 1.251 110.072 108.800 0.036 0.000 2.404 128 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 128 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 128 G C 1.952 176.862 174.900 0.017 0.000 1.174 128 G CA 0.697 45.804 45.100 0.012 0.000 0.780 128 G HN 0.375 nan 8.290 nan 0.000 0.537 129 I N 1.471 122.064 120.570 0.039 0.000 2.163 129 I HA -0.227 3.944 4.170 0.001 0.000 0.243 129 I C 3.321 179.471 176.117 0.055 0.000 1.085 129 I CA 1.091 62.438 61.300 0.079 0.000 1.347 129 I CB -0.279 37.746 38.000 0.042 0.000 1.044 129 I HN 0.253 nan 8.210 nan 0.000 0.408 130 A N 0.759 123.557 122.820 -0.037 0.000 1.908 130 A HA -0.234 4.086 4.320 0.001 0.000 0.218 130 A C 2.276 179.803 177.584 -0.095 0.000 1.181 130 A CA 1.717 53.708 52.037 -0.077 0.000 0.627 130 A CB -0.850 18.081 19.000 -0.116 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.445 131 L N -1.818 119.301 121.223 -0.174 0.000 1.989 131 L HA -0.182 4.159 4.340 0.001 0.000 0.211 131 L C 2.342 179.285 176.870 0.121 0.000 1.071 131 L CA 2.474 57.225 54.840 -0.147 0.000 0.749 131 L CB -0.851 41.070 42.059 -0.229 0.000 0.890 131 L HN 0.468 nan 8.230 nan 0.000 0.431 132 Y N 0.527 120.879 120.300 0.087 0.000 2.165 132 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 132 Y C 2.418 178.416 175.900 0.163 0.000 1.155 132 Y CA 1.331 59.559 58.100 0.213 0.000 1.164 132 Y CB -0.942 37.610 38.460 0.152 0.000 0.978 132 Y HN 0.341 nan 8.280 nan 0.000 0.513 133 A N 0.170 123.045 122.820 0.091 0.000 1.883 133 A HA -0.215 4.106 4.320 0.001 0.000 0.217 133 A C 2.397 179.959 177.584 -0.035 0.000 1.186 133 A CA 2.150 54.173 52.037 -0.022 0.000 0.624 133 A CB -1.141 17.849 19.000 -0.018 0.000 0.822 133 A HN 0.527 nan 8.150 nan 0.000 0.444 134 I N -2.476 118.078 120.570 -0.027 0.000 2.202 134 I HA -0.249 3.922 4.170 0.001 0.000 0.242 134 I C 2.502 178.625 176.117 0.010 0.000 1.091 134 I CA 1.020 62.281 61.300 -0.065 0.000 1.368 134 I CB -0.338 37.576 38.000 -0.143 0.000 1.058 134 I HN 0.552 nan 8.210 nan 0.000 0.410 135 W N 1.066 122.303 121.300 -0.105 0.000 2.318 135 W HA -0.222 4.439 4.660 0.001 0.000 0.313 135 W C 2.348 178.785 176.519 -0.136 0.000 1.221 135 W CA 1.290 58.584 57.345 -0.085 0.000 1.266 135 W CB -0.664 28.795 29.460 -0.001 0.000 1.150 135 W HN 0.093 nan 8.180 nan 0.000 0.496 136 L N 0.431 121.657 121.223 0.005 0.000 2.056 136 L HA -0.112 4.229 4.340 0.001 0.000 0.207 136 L C 2.697 179.547 176.870 -0.034 0.000 1.078 136 L CA 2.321 57.092 54.840 -0.116 0.000 0.749 136 L CB -1.760 40.150 42.059 -0.247 0.000 0.901 136 L HN -0.053 nan 8.230 nan 0.000 0.433 137 A N -1.006 121.798 122.820 -0.028 0.000 1.883 137 A HA -0.186 4.135 4.320 0.001 0.000 0.217 137 A C 2.202 179.780 177.584 -0.009 0.000 1.186 137 A CA 1.693 53.716 52.037 -0.024 0.000 0.624 137 A CB -0.706 18.268 19.000 -0.044 0.000 0.822 137 A HN 0.310 nan 8.150 nan 0.000 0.444 138 L N -0.562 120.662 121.223 0.002 0.000 2.072 138 L HA -0.013 4.327 4.340 0.001 0.000 0.205 138 L C 2.980 179.885 176.870 0.057 0.000 1.079 138 L CA 1.687 56.540 54.840 0.022 0.000 0.752 138 L CB -0.971 41.096 42.059 0.015 0.000 0.906 138 L HN 0.384 nan 8.230 nan 0.000 0.436 139 A N -0.793 122.071 122.820 0.073 0.000 1.917 139 A HA -0.293 4.028 4.320 0.001 0.000 0.219 139 A C 2.349 179.944 177.584 0.018 0.000 1.182 139 A CA 2.011 54.077 52.037 0.049 0.000 0.633 139 A CB -0.627 18.375 19.000 0.003 0.000 0.819 139 A HN 0.510 nan 8.150 nan 0.000 0.448 140 E N -0.903 119.301 120.200 0.007 0.000 2.204 140 E HA -0.188 4.163 4.350 0.001 0.000 0.194 140 E C 1.292 177.900 176.600 0.014 0.000 0.989 140 E CA 0.960 57.363 56.400 0.005 0.000 0.824 140 E CB -0.012 29.690 29.700 0.004 0.000 0.756 140 E HN 0.530 nan 8.360 nan 0.000 0.477 141 Q N 0.155 119.968 119.800 0.022 0.000 2.320 141 Q HA 0.064 4.404 4.340 0.001 0.000 0.201 141 Q C -0.261 175.764 176.000 0.041 0.000 0.910 141 Q CA 0.187 56.008 55.803 0.030 0.000 0.946 141 Q CB 0.005 28.762 28.738 0.032 0.000 1.062 141 Q HN 0.356 nan 8.270 nan 0.000 0.503 142 N N 0.080 118.805 118.700 0.042 0.000 2.754 142 N HA -0.177 4.563 4.740 0.001 0.000 0.248 142 N C -1.025 174.528 175.510 0.070 0.000 1.093 142 N CA 0.177 53.256 53.050 0.048 0.000 0.699 142 N CB -1.080 37.430 38.487 0.038 0.000 1.016 142 N HN 0.243 nan 8.380 nan 0.000 0.552 143 I N 0.692 121.316 120.570 0.089 0.000 2.354 143 I HA 0.355 4.525 4.170 0.001 0.000 0.286 143 I C 1.402 177.605 176.117 0.144 0.000 1.007 143 I CA -0.667 60.711 61.300 0.130 0.000 1.167 143 I CB 1.172 39.268 38.000 0.160 0.000 1.320 143 I HN 0.138 nan 8.210 nan 0.000 0.458 147 V N 2.423 122.144 119.914 -0.322 0.000 2.370 147 V HA 0.616 4.737 4.120 0.001 0.000 0.283 147 V C -0.565 175.432 176.094 -0.162 0.000 1.023 147 V CA -0.446 61.673 62.300 -0.302 0.000 0.857 147 V CB 1.185 32.847 31.823 -0.268 0.000 0.985 147 V HN 0.819 nan 8.190 nan 0.000 0.443 148 Q N 2.402 122.054 119.800 -0.248 0.000 2.301 148 Q HA 0.547 4.888 4.340 0.001 0.000 0.267 148 Q C -1.092 174.668 176.000 -0.400 0.000 1.035 148 Q CA -0.623 55.063 55.803 -0.194 0.000 0.856 148 Q CB 2.441 31.135 28.738 -0.074 0.000 1.337 148 Q HN 0.820 nan 8.270 nan 0.000 0.450 149 H N 0.956 119.928 119.070 -0.163 0.000 2.448 149 H HA 0.242 4.798 4.556 0.001 0.000 0.237 149 H C -0.740 174.498 175.328 -0.150 0.000 1.391 149 H CA -0.026 55.956 56.048 -0.110 0.000 1.477 149 H CB 0.133 29.847 29.762 -0.080 0.000 1.520 149 H HN 0.469 nan 8.280 nan 0.000 0.502 150 Y N 0.891 121.271 120.300 0.134 0.000 2.583 150 Y HA 0.087 4.638 4.550 0.001 0.000 0.294 150 Y C 0.599 176.553 175.900 0.089 0.000 1.170 150 Y CA -0.738 57.432 58.100 0.117 0.000 1.265 150 Y CB -0.184 38.335 38.460 0.098 0.000 1.119 150 Y HN 0.532 nan 8.280 nan 0.000 0.522 151 N N 0.518 119.333 118.700 0.192 0.000 2.489 151 N HA 0.233 4.974 4.740 0.001 0.000 0.284 151 N C -2.246 173.336 175.510 0.120 0.000 1.158 151 N CA -1.556 51.577 53.050 0.137 0.000 0.965 151 N CB 1.457 39.992 38.487 0.081 0.000 1.195 151 N HN -0.015 nan 8.380 nan 0.000 0.506 152 P HA 0.196 nan 4.420 nan 0.000 0.257 152 P C 1.172 178.536 177.300 0.107 0.000 1.325 152 P CA -0.048 63.112 63.100 0.099 0.000 0.850 152 P CB 0.365 32.114 31.700 0.082 0.000 1.324 153 L N 0.481 121.774 121.223 0.118 0.000 1.990 153 L HA -0.161 4.179 4.340 0.001 0.000 0.213 153 L C 2.440 179.368 176.870 0.096 0.000 1.072 153 L CA 1.882 56.785 54.840 0.106 0.000 0.755 153 L CB -1.312 40.822 42.059 0.125 0.000 0.889 153 L HN -0.047 nan 8.230 nan 0.000 0.432 154 V N -4.275 115.708 119.914 0.115 0.000 3.510 154 V HA -0.064 4.057 4.120 0.001 0.000 0.270 154 V C 1.527 177.716 176.094 0.160 0.000 1.201 154 V CA 0.924 63.292 62.300 0.114 0.000 1.166 154 V CB -0.568 31.325 31.823 0.117 0.000 0.825 154 V HN 0.258 nan 8.190 nan 0.000 0.484 155 D N 2.366 122.858 120.400 0.152 0.000 2.137 155 D HA -0.199 4.441 4.640 0.001 0.000 0.189 155 D C 2.350 178.743 176.300 0.155 0.000 0.998 155 D CA 2.500 56.604 54.000 0.173 0.000 0.839 155 D CB -0.501 40.388 40.800 0.147 0.000 0.962 155 D HN 0.534 nan 8.370 nan 0.000 0.446 156 A N 0.505 123.391 122.820 0.110 0.000 1.881 156 A HA -0.332 3.989 4.320 0.001 0.000 0.219 156 A C 2.089 179.723 177.584 0.083 0.000 1.215 156 A CA 2.159 54.245 52.037 0.082 0.000 0.648 156 A CB -0.916 18.118 19.000 0.058 0.000 0.832 156 A HN 0.293 nan 8.150 nan 0.000 0.455 157 Q N -0.852 119.000 119.800 0.086 0.000 2.226 157 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 157 Q C 2.181 178.262 176.000 0.136 0.000 0.975 157 Q CA 1.454 57.306 55.803 0.082 0.000 0.866 157 Q CB -0.249 28.528 28.738 0.065 0.000 0.915 157 Q HN 0.564 nan 8.270 nan 0.000 0.440 158 V N 0.415 120.454 119.914 0.208 0.000 2.346 158 V HA -0.199 3.922 4.120 0.001 0.000 0.244 158 V C 2.264 178.529 176.094 0.284 0.000 1.037 158 V CA 1.666 64.154 62.300 0.314 0.000 1.029 158 V CB -0.819 31.211 31.823 0.346 0.000 0.663 158 V HN 0.331 nan 8.190 nan 0.000 0.454 159 A N 0.265 123.192 122.820 0.179 0.000 1.908 159 A HA -0.274 4.047 4.320 0.001 0.000 0.218 159 A C 2.176 179.780 177.584 0.034 0.000 1.181 159 A CA 2.254 54.339 52.037 0.080 0.000 0.627 159 A CB -0.489 18.542 19.000 0.052 0.000 0.818 159 A HN 0.604 nan 8.150 nan 0.000 0.445 160 E N 0.366 120.583 120.200 0.029 0.000 2.028 160 E HA -0.201 4.150 4.350 0.001 0.000 0.191 160 E C 1.958 178.513 176.600 -0.076 0.000 0.988 160 E CA 1.911 58.298 56.400 -0.022 0.000 0.799 160 E CB -0.345 29.346 29.700 -0.016 0.000 0.755 160 E HN 0.545 nan 8.360 nan 0.000 0.447 161 K N -1.465 118.866 120.400 -0.114 0.000 2.360 161 K HA -0.157 4.164 4.320 0.001 0.000 0.201 161 K C 0.273 176.483 176.600 -0.650 0.000 1.046 161 K CA 1.240 57.306 56.287 -0.367 0.000 0.940 161 K CB -0.060 32.182 32.500 -0.430 0.000 0.748 161 K HN 0.292 nan 8.250 nan 0.000 0.465 162 Y N 0.806 121.078 120.300 -0.047 0.000 2.717 162 Y HA 0.084 4.635 4.550 0.001 0.000 0.250 162 Y C -0.678 175.133 175.900 -0.148 0.000 1.149 162 Y CA -0.796 57.253 58.100 -0.085 0.000 1.211 162 Y CB 0.443 38.852 38.460 -0.084 0.000 1.289 162 Y HN 0.192 nan 8.280 nan 0.000 0.552 163 D N 0.655 121.026 120.400 -0.047 0.000 2.755 163 D HA -0.246 4.394 4.640 0.001 0.000 0.227 163 D C -0.557 175.622 176.300 -0.202 0.000 1.211 163 D CA 0.591 54.528 54.000 -0.105 0.000 0.663 163 D CB -1.280 39.459 40.800 -0.100 0.000 0.983 163 D HN 0.384 nan 8.370 nan 0.000 0.407 164 L N -0.730 120.348 121.223 -0.242 0.000 2.375 164 L HA 0.430 4.771 4.340 0.001 0.000 0.271 164 L C -1.593 175.001 176.870 -0.460 0.000 1.107 164 L CA -2.071 52.459 54.840 -0.516 0.000 0.806 164 L CB 0.243 41.986 42.059 -0.526 0.000 1.146 164 L HN -0.168 nan 8.230 nan 0.000 0.447 165 P HA 0.040 nan 4.420 nan 0.000 0.266 165 P C 0.506 177.718 177.300 -0.147 0.000 1.195 165 P CA -0.044 62.832 63.100 -0.373 0.000 0.768 165 P CB 0.573 32.017 31.700 -0.427 0.000 0.838 166 T N 0.300 114.826 114.554 -0.047 0.000 2.881 166 T HA -0.120 4.231 4.350 0.001 0.000 0.270 166 T C 1.315 176.072 174.700 0.096 0.000 1.068 166 T CA 1.186 63.302 62.100 0.026 0.000 1.131 166 T CB -0.539 68.340 68.868 0.018 0.000 0.871 166 T HN 0.457 nan 8.240 nan 0.000 0.479 167 N N -0.045 118.732 118.700 0.129 0.000 2.381 167 N HA -0.061 4.680 4.740 0.001 0.000 0.182 167 N C -0.154 175.525 175.510 0.283 0.000 1.025 167 N CA 0.526 53.687 53.050 0.184 0.000 0.888 167 N CB -0.146 38.452 38.487 0.185 0.000 0.965 167 N HN 0.467 nan 8.380 nan 0.000 0.438 168 W N 3.009 124.287 121.300 -0.036 0.000 2.581 168 W HA 0.192 4.853 4.660 0.001 0.000 0.359 168 W C 1.030 177.631 176.519 0.137 0.000 1.167 168 W CA -0.534 56.784 57.345 -0.045 0.000 1.517 168 W CB -0.467 28.783 29.460 -0.350 0.000 1.519 168 W HN -0.176 nan 8.180 nan 0.000 0.431 172 A N 0.964 123.613 122.820 -0.286 0.000 2.583 172 A HA 0.704 5.024 4.320 0.001 0.000 0.292 172 A C -1.890 175.489 177.584 -0.341 0.000 1.045 172 A CA -0.649 51.173 52.037 -0.357 0.000 0.672 172 A CB 1.407 20.261 19.000 -0.245 0.000 1.283 172 A HN -0.049 nan 8.150 nan 0.000 0.419 173 Q N 0.630 120.258 119.800 -0.288 0.000 2.320 173 Q HA 0.659 4.999 4.340 0.001 0.000 0.268 173 Q C -1.130 174.840 176.000 -0.050 0.000 1.023 173 Q CA 0.071 55.761 55.803 -0.188 0.000 0.744 173 Q CB 1.684 30.383 28.738 -0.064 0.000 1.246 173 Q HN 0.566 nan 8.270 nan 0.000 0.462 174 I N 4.869 125.394 120.570 -0.074 0.000 2.337 174 I HA 0.341 4.512 4.170 0.001 0.000 0.285 174 I C -2.167 174.032 176.117 0.137 0.000 1.041 174 I CA -2.068 59.197 61.300 -0.057 0.000 1.199 174 I CB 1.278 39.172 38.000 -0.177 0.000 1.370 174 I HN 0.315 nan 8.210 nan 0.000 0.470 175 P HA 0.252 nan 4.420 nan 0.000 0.293 175 P C -1.070 176.297 177.300 0.112 0.000 1.313 175 P CA -0.155 63.030 63.100 0.141 0.000 0.787 175 P CB 0.680 32.300 31.700 -0.133 0.000 0.910 176 F N 1.418 121.365 119.950 -0.005 0.000 2.618 176 F HA 0.960 5.488 4.527 0.001 0.000 0.332 176 F C 0.129 175.954 175.800 0.041 0.000 1.061 176 F CA -0.957 57.038 58.000 -0.008 0.000 0.974 176 F CB 1.406 40.392 39.000 -0.023 0.000 1.310 176 F HN 0.636 nan 8.300 nan 0.000 0.491 177 G N 0.006 108.887 108.800 0.135 0.000 2.344 177 G HA2 0.427 4.388 3.960 0.001 0.000 0.282 177 G HA3 0.427 4.388 3.960 0.001 0.000 0.282 177 G C -1.585 173.375 174.900 0.101 0.000 1.281 177 G CA -0.437 44.688 45.100 0.042 0.000 0.877 177 G HN 1.163 nan 8.290 nan 0.000 0.494 178 S N -0.615 115.122 115.700 0.062 0.000 2.576 178 S HA 0.561 5.032 4.470 0.001 0.000 0.276 178 S C 0.345 174.977 174.600 0.053 0.000 1.339 178 S CA -0.432 57.805 58.200 0.061 0.000 1.039 178 S CB 1.013 64.240 63.200 0.044 0.000 0.902 178 S HN 0.653 nan 8.310 nan 0.000 0.516 179 I N 2.715 123.317 120.570 0.054 0.000 2.347 179 I HA 0.124 4.295 4.170 0.001 0.000 0.294 179 I C 0.884 177.023 176.117 0.037 0.000 1.090 179 I CA -0.169 61.160 61.300 0.048 0.000 1.314 179 I CB 0.431 38.460 38.000 0.049 0.000 1.423 179 I HN 0.710 nan 8.210 nan 0.000 0.503 180 E N 5.452 125.672 120.200 0.034 0.000 2.474 180 E HA 0.284 4.634 4.350 0.001 0.000 0.194 180 E C 0.198 176.815 176.600 0.028 0.000 1.041 180 E CA 0.036 56.451 56.400 0.026 0.000 0.874 180 E CB 0.788 30.500 29.700 0.019 0.000 0.914 180 E HN 0.662 nan 8.360 nan 0.000 0.498 181 A N 1.781 124.623 122.820 0.037 0.000 2.511 181 A HA 0.464 4.785 4.320 0.001 0.000 0.292 181 A C -2.837 174.775 177.584 0.047 0.000 1.045 181 A CA -1.168 50.892 52.037 0.039 0.000 0.870 181 A CB 0.597 19.622 19.000 0.043 0.000 1.361 181 A HN -0.156 nan 8.150 nan 0.000 0.396 182 P HA 0.355 nan 4.420 nan 0.000 0.269 182 P C 0.403 177.734 177.300 0.051 0.000 1.211 182 P CA 0.325 63.449 63.100 0.039 0.000 0.781 182 P CB 0.602 32.320 31.700 0.030 0.000 0.877 183 A N 1.805 124.655 122.820 0.049 0.000 2.332 183 A HA 0.557 4.878 4.320 0.001 0.000 0.258 183 A C 0.933 178.549 177.584 0.054 0.000 1.087 183 A CA 0.218 52.293 52.037 0.063 0.000 0.802 183 A CB -0.269 18.759 19.000 0.048 0.000 1.042 183 A HN 0.603 nan 8.150 nan 0.000 0.489 184 G N -0.461 108.377 108.800 0.063 0.000 2.553 184 G HA2 0.440 4.400 3.960 0.001 0.000 0.278 184 G HA3 0.440 4.400 3.960 0.001 0.000 0.278 184 G C -0.109 174.813 174.900 0.036 0.000 1.349 184 G CA -0.291 44.837 45.100 0.046 0.000 1.037 184 G HN 0.823 nan 8.290 nan 0.000 0.508 185 E N -0.646 119.573 120.200 0.031 0.000 2.360 185 E HA 0.304 4.654 4.350 0.001 0.000 0.269 185 E C 0.093 176.704 176.600 0.017 0.000 1.022 185 E CA -0.011 56.409 56.400 0.034 0.000 0.887 185 E CB 0.669 30.390 29.700 0.035 0.000 0.990 185 E HN 0.357 nan 8.360 nan 0.000 0.426 186 K N 2.920 123.330 120.400 0.017 0.000 2.156 186 K HA 0.239 4.559 4.320 0.001 0.000 0.254 186 K C -0.716 175.833 176.600 -0.085 0.000 0.950 186 K CA -0.747 55.494 56.287 -0.077 0.000 0.849 186 K CB 0.829 33.232 32.500 -0.162 0.000 1.100 186 K HN 0.430 nan 8.250 nan 0.000 0.434 187 E N 2.588 122.675 120.200 -0.188 0.000 2.222 187 E HA 0.351 4.701 4.350 0.001 0.000 0.272 187 E C -0.708 175.692 176.600 -0.334 0.000 0.982 187 E CA -0.400 55.937 56.400 -0.106 0.000 0.842 187 E CB 1.006 30.671 29.700 -0.058 0.000 1.144 187 E HN 0.355 nan 8.360 nan 0.000 0.397 191 D N 1.715 122.138 120.400 0.039 0.000 2.221 191 D HA -0.223 4.418 4.640 0.001 0.000 0.204 191 D C 2.046 178.386 176.300 0.067 0.000 0.982 191 D CA 1.997 56.048 54.000 0.085 0.000 0.857 191 D CB 0.147 41.117 40.800 0.283 0.000 0.934 191 D HN 0.909 nan 8.370 nan 0.000 0.475 192 Q N 0.547 120.375 119.800 0.047 0.000 2.364 192 Q HA -0.088 4.253 4.340 0.001 0.000 0.207 192 Q C 0.795 176.797 176.000 0.004 0.000 0.970 192 Q CA 0.995 56.819 55.803 0.034 0.000 0.888 192 Q CB -0.217 28.533 28.738 0.020 0.000 0.951 192 Q HN 0.278 nan 8.270 nan 0.000 0.469 193 E N -0.010 120.171 120.200 -0.032 0.000 2.548 193 E HA 0.181 4.532 4.350 0.001 0.000 0.206 193 E C 1.045 177.576 176.600 -0.115 0.000 1.005 193 E CA -0.231 56.139 56.400 -0.049 0.000 0.951 193 E CB 0.600 30.277 29.700 -0.038 0.000 1.035 193 E HN 0.242 nan 8.360 nan 0.000 0.470 194 R N -0.143 120.228 120.500 -0.214 0.000 2.492 194 R HA 0.198 4.538 4.340 0.001 0.000 0.219 194 R C -0.494 175.469 176.300 -0.563 0.000 0.886 194 R CA 0.167 55.986 56.100 -0.469 0.000 1.003 194 R CB 0.736 30.587 30.300 -0.749 0.000 1.345 194 R HN -0.082 nan 8.270 nan 0.000 0.631 195 F N 0.690 120.652 119.950 0.020 0.000 2.561 195 F HA 0.545 5.073 4.527 0.001 0.000 0.321 195 F C -0.545 175.262 175.800 0.011 0.000 1.065 195 F CA -0.768 57.243 58.000 0.018 0.000 0.934 195 F CB 1.887 40.890 39.000 0.004 0.000 1.215 195 F HN -0.343 nan 8.300 nan 0.000 0.471 196 K N 1.555 122.100 120.400 0.240 0.000 2.535 196 K HA 0.698 5.018 4.320 0.001 0.000 0.251 196 K C -1.824 174.814 176.600 0.063 0.000 0.942 196 K CA -0.715 55.642 56.287 0.118 0.000 0.798 196 K CB 3.001 35.657 32.500 0.259 0.000 1.267 196 K HN 0.350 nan 8.250 nan 0.000 0.434 197 V N 3.259 123.052 119.914 -0.201 0.000 2.680 197 V HA 0.637 4.757 4.120 0.001 0.000 0.309 197 V C -1.028 174.765 176.094 -0.501 0.000 1.052 197 V CA -0.767 61.429 62.300 -0.174 0.000 0.908 197 V CB 1.224 32.963 31.823 -0.140 0.000 1.001 197 V HN 0.601 nan 8.190 nan 0.000 0.431 198 F N 0.894 120.854 119.950 0.016 0.000 2.619 198 F HA 0.785 5.313 4.527 0.001 0.000 0.308 198 F C 0.536 176.340 175.800 0.007 0.000 1.097 198 F CA 0.229 58.236 58.000 0.012 0.000 0.953 198 F CB 2.223 41.232 39.000 0.014 0.000 1.287 198 F HN 0.954 nan 8.300 nan 0.000 0.446 199 G N 2.249 111.161 108.800 0.186 0.000 2.814 199 G HA2 0.069 4.030 3.960 0.001 0.000 0.677 199 G HA3 0.069 4.030 3.960 0.001 0.000 0.677 199 G C -1.697 173.235 174.900 0.053 0.000 1.429 199 G CA -0.673 44.490 45.100 0.105 0.000 0.868 199 G HN 0.728 nan 8.290 nan 0.000 0.553 200 D N 0.000 120.422 120.400 0.036 0.000 6.856 200 D HA 0.000 4.641 4.640 0.001 0.000 0.175 200 D CA 0.000 54.011 54.000 0.017 0.000 0.868 200 D CB 0.000 40.806 40.800 0.010 0.000 0.688 200 D HN 0.000 nan 8.370 nan 0.000 0.683