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 3jtl_1_C DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.371 177.584 -0.356 0.000 1.274 7 A CA 0.000 51.882 52.037 -0.258 0.000 0.836 7 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 8 Y N 0.993 121.264 120.300 -0.049 0.000 2.708 8 Y HA 0.233 4.783 4.550 0.000 0.000 0.287 8 Y C 0.763 176.676 175.900 0.022 0.000 1.145 8 Y CA 0.172 58.279 58.100 0.012 0.000 1.249 8 Y CB 0.682 39.189 38.460 0.078 0.000 1.152 8 Y HN 0.641 nan 8.280 nan 0.000 0.532 9 D N -1.579 118.862 120.400 0.067 0.000 2.623 9 D HA 0.158 4.798 4.640 0.000 0.000 0.252 9 D C 1.175 177.525 176.300 0.083 0.000 1.294 9 D CA -0.068 53.965 54.000 0.055 0.000 0.824 9 D CB 0.270 41.048 40.800 -0.037 0.000 1.070 9 D HN 0.030 nan 8.370 nan 0.000 0.487 10 R N 0.273 120.804 120.500 0.051 0.000 2.365 10 R HA 0.528 4.868 4.340 0.000 0.000 0.223 10 R C -0.079 176.239 176.300 0.030 0.000 0.899 10 R CA 0.176 56.302 56.100 0.043 0.000 1.059 10 R CB 0.951 31.256 30.300 0.009 0.000 1.086 10 R HN 0.238 nan 8.270 nan 0.000 0.522 11 A N -0.292 122.540 122.820 0.021 0.000 2.459 11 A HA 0.365 4.685 4.320 0.000 0.000 0.296 11 A C 0.168 177.736 177.584 -0.026 0.000 1.039 11 A CA -0.620 51.417 52.037 0.000 0.000 0.698 11 A CB 0.830 19.828 19.000 -0.003 0.000 1.261 11 A HN 0.080 nan 8.150 nan 0.000 0.405 12 I N 2.309 122.856 120.570 -0.039 0.000 2.567 12 I HA -0.128 4.042 4.170 0.000 0.000 0.257 12 I C 2.150 178.184 176.117 -0.137 0.000 1.184 12 I CA 2.686 63.941 61.300 -0.076 0.000 1.451 12 I CB 0.073 38.042 38.000 -0.051 0.000 1.089 12 I HN 0.722 nan 8.210 nan 0.000 0.441 13 T N -2.824 111.661 114.554 -0.116 0.000 3.144 13 T HA 0.237 4.587 4.350 0.000 0.000 0.249 13 T C 0.410 175.021 174.700 -0.149 0.000 1.089 13 T CA -0.168 61.842 62.100 -0.150 0.000 0.989 13 T CB -0.649 68.163 68.868 -0.093 0.000 0.992 13 T HN -0.054 nan 8.240 nan 0.000 0.540 14 V N 2.339 122.175 119.914 -0.129 0.000 2.350 14 V HA 0.449 4.569 4.120 0.000 0.000 0.285 14 V C -0.551 175.509 176.094 -0.056 0.000 1.014 14 V CA -1.243 61.047 62.300 -0.016 0.000 0.831 14 V CB 0.421 32.292 31.823 0.080 0.000 1.000 14 V HN 0.342 nan 8.190 nan 0.000 0.433 15 F N 3.347 123.318 119.950 0.036 0.000 2.484 15 F HA 0.298 4.825 4.527 0.000 0.000 0.360 15 F C 1.369 177.159 175.800 -0.016 0.000 1.101 15 F CA 0.316 58.314 58.000 -0.003 0.000 1.251 15 F CB 1.129 40.104 39.000 -0.040 0.000 1.132 15 F HN 0.617 nan 8.300 nan 0.000 0.570 16 S N 3.639 119.431 115.700 0.154 0.000 2.589 16 S HA 0.188 4.658 4.470 0.000 0.000 0.265 16 S C -1.827 172.659 174.600 -0.189 0.000 1.342 16 S CA -1.017 57.112 58.200 -0.118 0.000 1.005 16 S CB 0.866 64.165 63.200 0.165 0.000 0.909 16 S HN 0.410 nan 8.310 nan 0.000 0.555 17 P HA -0.008 nan 4.420 nan 0.000 0.221 17 P C 0.301 177.535 177.300 -0.111 0.000 1.145 17 P CA 1.029 63.993 63.100 -0.226 0.000 0.795 17 P CB -0.053 31.502 31.700 -0.242 0.000 0.775 18 D N -1.831 118.530 120.400 -0.066 0.000 2.340 18 D HA 0.152 4.792 4.640 0.000 0.000 0.220 18 D C 1.253 177.526 176.300 -0.046 0.000 1.039 18 D CA 0.746 54.723 54.000 -0.039 0.000 0.866 18 D CB -0.335 40.463 40.800 -0.002 0.000 0.913 18 D HN 0.093 nan 8.370 nan 0.000 0.523 19 G N 1.331 110.115 108.800 -0.027 0.000 2.255 19 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 19 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 19 G C -0.024 174.965 174.900 0.148 0.000 1.083 19 G CA -0.542 44.562 45.100 0.006 0.000 0.826 19 G HN 0.243 nan 8.290 nan 0.000 0.493 20 R N -0.866 119.688 120.500 0.089 0.000 2.637 20 R HA 0.668 5.009 4.340 0.000 0.000 0.291 20 R C 0.009 176.180 176.300 -0.214 0.000 0.963 20 R CA -0.899 55.093 56.100 -0.178 0.000 0.901 20 R CB 1.481 31.431 30.300 -0.584 0.000 1.160 20 R HN 0.171 nan 8.270 nan 0.000 0.457 21 L N 3.817 124.849 121.223 -0.319 0.000 2.321 21 L HA 0.279 4.619 4.340 0.000 0.000 0.272 21 L C 0.368 177.044 176.870 -0.323 0.000 1.050 21 L CA -0.254 54.400 54.840 -0.309 0.000 0.893 21 L CB 0.418 42.283 42.059 -0.323 0.000 1.272 21 L HN 0.679 nan 8.230 nan 0.000 0.435 22 F N 0.632 120.429 119.950 -0.255 0.000 2.234 22 F HA -0.173 4.354 4.527 0.000 0.000 0.299 22 F C 2.448 177.838 175.800 -0.684 0.000 1.087 22 F CA 1.036 58.753 58.000 -0.472 0.000 1.340 22 F CB 0.044 38.754 39.000 -0.483 0.000 1.031 22 F HN 0.505 nan 8.300 nan 0.000 0.500 23 Q N 0.239 119.896 119.800 -0.239 0.000 2.226 23 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 23 Q C 2.135 178.091 176.000 -0.073 0.000 0.975 23 Q CA 1.258 56.977 55.803 -0.141 0.000 0.866 23 Q CB -0.424 28.294 28.738 -0.034 0.000 0.915 23 Q HN 0.274 nan 8.270 nan 0.000 0.440 24 V N 0.188 120.037 119.914 -0.109 0.000 2.379 24 V HA -0.201 3.919 4.120 0.000 0.000 0.245 24 V C 1.895 177.972 176.094 -0.028 0.000 1.044 24 V CA 1.938 64.206 62.300 -0.054 0.000 1.036 24 V CB -0.404 31.372 31.823 -0.079 0.000 0.664 24 V HN 0.399 nan 8.190 nan 0.000 0.453 25 E N -0.911 119.233 120.200 -0.093 0.000 2.106 25 E HA -0.192 4.158 4.350 0.000 0.000 0.192 25 E C 2.118 178.828 176.600 0.184 0.000 0.984 25 E CA 1.467 57.862 56.400 -0.008 0.000 0.806 25 E CB -0.193 29.455 29.700 -0.086 0.000 0.750 25 E HN 0.739 nan 8.360 nan 0.000 0.458 26 Y N 0.272 120.623 120.300 0.085 0.000 2.220 26 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 26 Y C 2.623 178.553 175.900 0.051 0.000 1.129 26 Y CA -0.016 58.130 58.100 0.076 0.000 1.161 26 Y CB -0.114 38.396 38.460 0.082 0.000 0.997 26 Y HN 0.088 nan 8.280 nan 0.000 0.522 27 A N 1.073 124.016 122.820 0.205 0.000 1.917 27 A HA -0.277 4.043 4.320 0.000 0.000 0.219 27 A C 2.109 179.756 177.584 0.105 0.000 1.182 27 A CA 1.952 54.064 52.037 0.126 0.000 0.633 27 A CB -0.692 18.363 19.000 0.092 0.000 0.819 27 A HN 0.433 nan 8.150 nan 0.000 0.448 28 R N -0.600 119.961 120.500 0.102 0.000 2.152 28 R HA -0.088 4.252 4.340 0.000 0.000 0.232 28 R C 1.870 178.218 176.300 0.080 0.000 1.117 28 R CA 1.155 57.303 56.100 0.081 0.000 0.981 28 R CB -0.206 30.136 30.300 0.070 0.000 0.870 28 R HN 0.531 nan 8.270 nan 0.000 0.451 29 E N 0.581 120.843 120.200 0.103 0.000 2.204 29 E HA -0.132 4.218 4.350 0.000 0.000 0.194 29 E C 1.923 178.553 176.600 0.050 0.000 0.989 29 E CA 1.052 57.497 56.400 0.075 0.000 0.824 29 E CB -0.053 29.693 29.700 0.077 0.000 0.756 29 E HN 0.348 nan 8.360 nan 0.000 0.477 30 A N 0.953 123.806 122.820 0.056 0.000 1.972 30 A HA -0.124 4.196 4.320 0.000 0.000 0.219 30 A C 2.524 180.126 177.584 0.030 0.000 1.169 30 A CA 1.081 53.142 52.037 0.039 0.000 0.635 30 A CB -0.465 18.563 19.000 0.047 0.000 0.810 30 A HN 0.132 nan 8.150 nan 0.000 0.446 31 V N -0.018 119.917 119.914 0.034 0.000 2.515 31 V HA -0.222 3.898 4.120 0.000 0.000 0.250 31 V C 2.219 178.319 176.094 0.011 0.000 1.058 31 V CA 2.143 64.456 62.300 0.022 0.000 1.064 31 V CB -0.601 31.237 31.823 0.025 0.000 0.675 31 V HN 0.545 nan 8.190 nan 0.000 0.461 32 K N 0.002 120.411 120.400 0.016 0.000 2.365 32 K HA -0.053 4.267 4.320 0.000 0.000 0.199 32 K C 1.864 178.465 176.600 0.002 0.000 1.045 32 K CA 0.653 56.945 56.287 0.009 0.000 0.962 32 K CB -0.050 32.459 32.500 0.015 0.000 0.759 32 K HN 0.449 nan 8.250 nan 0.000 0.469 33 K N 0.503 120.905 120.400 0.003 0.000 2.400 33 K HA 0.036 4.356 4.320 0.000 0.000 0.194 33 K C 1.027 177.624 176.600 -0.006 0.000 1.033 33 K CA 0.083 56.369 56.287 -0.001 0.000 1.021 33 K CB 0.460 32.960 32.500 0.001 0.000 0.808 33 K HN 0.083 nan 8.250 nan 0.000 0.505 34 G N 1.566 110.361 108.800 -0.008 0.000 2.572 34 G HA2 0.110 4.070 3.960 0.000 0.000 0.261 34 G HA3 0.110 4.070 3.960 0.000 0.000 0.261 34 G C -0.066 174.821 174.900 -0.021 0.000 1.197 34 G CA -0.506 44.584 45.100 -0.016 0.000 0.870 34 G HN 0.180 nan 8.290 nan 0.000 0.548 35 S N -0.147 115.537 115.700 -0.026 0.000 2.585 35 S HA 0.356 4.826 4.470 0.000 0.000 0.273 35 S C 0.569 175.145 174.600 -0.040 0.000 1.339 35 S CA -0.346 57.835 58.200 -0.031 0.000 1.028 35 S CB 0.754 63.935 63.200 -0.033 0.000 0.906 35 S HN 0.620 nan 8.310 nan 0.000 0.528 36 T N 2.241 116.769 114.554 -0.044 0.000 2.926 36 T HA 0.558 4.908 4.350 0.000 0.000 0.307 36 T C 0.174 174.836 174.700 -0.064 0.000 1.059 36 T CA 0.201 62.268 62.100 -0.054 0.000 1.122 36 T CB 0.554 69.387 68.868 -0.057 0.000 0.972 36 T HN 1.161 nan 8.240 nan 0.000 0.545 37 A N 2.026 124.802 122.820 -0.073 0.000 2.549 37 A HA 0.783 5.103 4.320 0.000 0.000 0.297 37 A C -1.316 176.215 177.584 -0.090 0.000 1.061 37 A CA -1.017 50.971 52.037 -0.082 0.000 0.690 37 A CB 1.214 20.164 19.000 -0.084 0.000 1.287 37 A HN 0.874 nan 8.150 nan 0.000 0.402 38 L N -1.055 120.114 121.223 -0.090 0.000 2.415 38 L HA 1.067 5.407 4.340 0.000 0.000 0.256 38 L C -0.116 176.710 176.870 -0.074 0.000 1.010 38 L CA -0.340 54.445 54.840 -0.092 0.000 0.826 38 L CB 1.770 43.777 42.059 -0.087 0.000 1.405 38 L HN 1.194 nan 8.230 nan 0.000 0.410 39 G N 1.359 110.117 108.800 -0.069 0.000 2.612 39 G HA2 0.776 4.736 3.960 0.000 0.000 0.298 39 G HA3 0.776 4.736 3.960 0.000 0.000 0.298 39 G C -1.236 173.653 174.900 -0.018 0.000 1.336 39 G CA -0.714 44.370 45.100 -0.025 0.000 0.953 39 G HN 1.083 nan 8.290 nan 0.000 0.482 40 M N -0.061 119.570 119.600 0.051 0.000 2.470 40 M HA 0.629 5.109 4.480 0.000 0.000 0.285 40 M C -1.323 175.083 176.300 0.175 0.000 1.213 40 M CA -1.007 54.340 55.300 0.078 0.000 0.901 40 M CB 2.418 35.103 32.600 0.142 0.000 1.718 40 M HN 0.238 nan 8.290 nan 0.000 0.469 41 K N 2.035 122.525 120.400 0.149 0.000 2.270 41 K HA 0.634 4.954 4.320 0.000 0.000 0.276 41 K C -1.096 175.684 176.600 0.299 0.000 1.023 41 K CA -0.063 56.294 56.287 0.116 0.000 0.955 41 K CB 0.780 33.320 32.500 0.068 0.000 0.975 41 K HN 0.586 nan 8.250 nan 0.000 0.471 42 F N -0.739 119.277 119.950 0.111 0.000 2.922 42 F HA 0.637 5.164 4.527 0.000 0.000 0.345 42 F C -0.832 174.995 175.800 0.046 0.000 1.209 42 F CA -1.619 56.429 58.000 0.080 0.000 1.018 42 F CB 0.191 39.230 39.000 0.066 0.000 1.472 42 F HN 0.356 nan 8.300 nan 0.000 0.521 43 A N 1.225 124.283 122.820 0.396 0.000 2.496 43 A HA 0.232 4.552 4.320 0.000 0.000 0.278 43 A C 0.195 177.819 177.584 0.067 0.000 1.137 43 A CA 0.528 52.683 52.037 0.198 0.000 0.805 43 A CB -2.081 17.050 19.000 0.220 0.000 1.077 43 A HN 0.909 nan 8.150 nan 0.000 0.513 44 N N 0.275 118.927 118.700 -0.079 0.000 2.735 44 N HA -0.172 4.568 4.740 0.000 0.000 0.248 44 N C 0.241 175.572 175.510 -0.298 0.000 1.083 44 N CA 1.175 54.150 53.050 -0.125 0.000 0.703 44 N CB -0.788 37.685 38.487 -0.025 0.000 1.005 44 N HN 1.296 nan 8.380 nan 0.000 0.550 45 G N -1.803 106.594 108.800 -0.672 0.000 2.506 45 G HA2 0.625 4.585 3.960 0.000 0.000 0.292 45 G HA3 0.625 4.585 3.960 0.000 0.000 0.292 45 G C -1.835 172.356 174.900 -1.182 0.000 1.425 45 G CA -0.074 44.390 45.100 -1.060 0.000 0.788 45 G HN 0.390 nan 8.290 nan 0.000 0.490 46 V N -0.263 119.217 119.914 -0.724 0.000 3.012 46 V HA 0.837 4.957 4.120 0.000 0.000 0.307 46 V C -1.546 174.601 176.094 0.087 0.000 1.166 46 V CA -0.568 61.591 62.300 -0.234 0.000 0.974 46 V CB 1.947 33.714 31.823 -0.093 0.000 1.040 46 V HN 1.594 nan 8.190 nan 0.000 0.428 47 L N 4.192 125.550 121.223 0.225 0.000 2.359 47 L HA 0.859 5.200 4.340 0.000 0.000 0.256 47 L C -1.558 175.374 176.870 0.103 0.000 1.026 47 L CA -0.726 54.235 54.840 0.201 0.000 0.828 47 L CB 1.970 44.147 42.059 0.197 0.000 1.406 47 L HN 0.559 nan 8.230 nan 0.000 0.413 48 L N 1.953 123.206 121.223 0.049 0.000 2.381 48 L HA 0.710 5.050 4.340 0.000 0.000 0.268 48 L C -0.897 175.918 176.870 -0.091 0.000 0.997 48 L CA -0.511 54.321 54.840 -0.013 0.000 0.818 48 L CB 2.244 44.299 42.059 -0.006 0.000 1.310 48 L HN 0.595 nan 8.230 nan 0.000 0.416 49 I N 1.357 121.866 120.570 -0.101 0.000 2.686 49 I HA 0.500 4.670 4.170 0.000 0.000 0.295 49 I C -0.661 175.393 176.117 -0.105 0.000 1.114 49 I CA -0.421 60.801 61.300 -0.130 0.000 1.038 49 I CB 2.357 40.271 38.000 -0.143 0.000 1.238 49 I HN 0.542 nan 8.210 nan 0.000 0.420 50 S N 3.362 119.002 115.700 -0.100 0.000 2.546 50 S HA 0.350 4.820 4.470 0.000 0.000 0.272 50 S C -1.375 173.183 174.600 -0.071 0.000 1.140 50 S CA -0.687 57.463 58.200 -0.083 0.000 0.920 50 S CB 1.853 65.005 63.200 -0.080 0.000 1.083 50 S HN 0.627 nan 8.310 nan 0.000 0.476 51 D N 2.285 122.647 120.400 -0.063 0.000 2.382 51 D HA 0.270 4.910 4.640 0.000 0.000 0.245 51 D C -0.513 175.762 176.300 -0.042 0.000 1.120 51 D CA 0.310 54.279 54.000 -0.051 0.000 0.890 51 D CB 0.710 41.481 40.800 -0.048 0.000 1.201 51 D HN 0.473 nan 8.370 nan 0.000 0.433 52 K N 3.077 123.457 120.400 -0.034 0.000 2.419 52 K HA 0.190 4.510 4.320 0.000 0.000 0.244 52 K C -0.329 176.259 176.600 -0.020 0.000 1.045 52 K CA -0.516 55.755 56.287 -0.026 0.000 1.004 52 K CB 0.920 33.408 32.500 -0.021 0.000 1.376 52 K HN 0.203 nan 8.250 nan 0.000 0.460 53 K N 2.537 122.925 120.400 -0.021 0.000 2.166 53 K HA 0.073 4.393 4.320 0.000 0.000 0.273 53 K C -0.115 176.478 176.600 -0.013 0.000 1.095 53 K CA -0.141 56.136 56.287 -0.016 0.000 0.985 53 K CB 0.367 32.857 32.500 -0.016 0.000 1.172 53 K HN 0.214 nan 8.250 nan 0.000 0.401 54 V N 4.166 124.074 119.914 -0.010 0.000 2.585 54 V HA -0.016 4.104 4.120 0.000 0.000 0.296 54 V C 1.305 177.395 176.094 -0.007 0.000 1.035 54 V CA 0.362 62.657 62.300 -0.007 0.000 1.084 54 V CB 0.805 32.625 31.823 -0.005 0.000 0.953 54 V HN 0.738 nan 8.190 nan 0.000 0.483 55 R N 2.535 123.031 120.500 -0.006 0.000 2.307 55 R HA 0.366 4.706 4.340 0.000 0.000 0.200 55 R C 0.400 176.698 176.300 -0.004 0.000 0.893 55 R CA 0.399 56.496 56.100 -0.006 0.000 1.042 55 R CB 0.733 31.029 30.300 -0.006 0.000 1.059 55 R HN 0.635 nan 8.270 nan 0.000 0.530 56 S N -0.518 115.180 115.700 -0.004 0.000 2.714 56 S HA 0.115 4.585 4.470 0.000 0.000 0.284 56 S C -0.245 174.354 174.600 -0.002 0.000 1.019 56 S CA -0.891 57.307 58.200 -0.003 0.000 0.856 56 S CB 0.821 64.019 63.200 -0.003 0.000 1.075 56 S HN 0.218 nan 8.310 nan 0.000 0.455 57 R N 2.295 122.794 120.500 -0.001 0.000 2.115 57 R HA 0.105 4.445 4.340 0.000 0.000 0.230 57 R C 1.659 177.958 176.300 -0.001 0.000 1.111 57 R CA 1.395 57.495 56.100 -0.001 0.000 0.976 57 R CB -0.510 29.790 30.300 -0.000 0.000 0.870 57 R HN 0.603 nan 8.270 nan 0.000 0.445 58 L N 1.220 122.442 121.223 -0.001 0.000 2.465 58 L HA 0.098 4.438 4.340 0.000 0.000 0.224 58 L C 0.956 177.825 176.870 -0.001 0.000 1.145 58 L CA 0.313 55.152 54.840 -0.001 0.000 0.834 58 L CB -0.190 41.868 42.059 -0.001 0.000 0.944 58 L HN 0.104 nan 8.230 nan 0.000 0.451 59 I N 0.372 120.941 120.570 -0.002 0.000 2.395 59 I HA 0.075 4.245 4.170 0.000 0.000 0.289 59 I C 0.508 176.624 176.117 -0.002 0.000 1.023 59 I CA -0.490 60.808 61.300 -0.003 0.000 1.350 59 I CB 0.990 38.988 38.000 -0.004 0.000 1.409 59 I HN 0.021 nan 8.210 nan 0.000 0.507 60 E N 6.180 126.378 120.200 -0.002 0.000 2.366 60 E HA -0.062 4.288 4.350 0.000 0.000 0.266 60 E C 0.746 177.344 176.600 -0.003 0.000 1.015 60 E CA 0.013 56.412 56.400 -0.002 0.000 0.906 60 E CB 1.086 30.785 29.700 -0.002 0.000 0.979 60 E HN 0.613 nan 8.360 nan 0.000 0.443 61 Q N 3.963 123.762 119.800 -0.002 0.000 2.083 61 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 61 Q C 0.797 176.795 176.000 -0.004 0.000 0.969 61 Q CA 1.286 57.088 55.803 -0.002 0.000 0.838 61 Q CB -0.066 28.673 28.738 0.001 0.000 0.900 61 Q HN 0.369 nan 8.270 nan 0.000 0.436 62 N N 1.605 120.304 118.700 -0.002 0.000 2.521 62 N HA -0.058 4.682 4.740 0.000 0.000 0.188 62 N C 0.721 176.227 175.510 -0.007 0.000 1.146 62 N CA 0.730 53.778 53.050 -0.003 0.000 0.893 62 N CB -0.013 38.474 38.487 0.000 0.000 0.975 62 N HN 0.359 nan 8.380 nan 0.000 0.451 63 S N 0.590 116.286 115.700 -0.007 0.000 2.632 63 S HA 0.289 4.759 4.470 0.000 0.000 0.267 63 S C 0.415 175.008 174.600 -0.012 0.000 1.193 63 S CA -0.745 57.450 58.200 -0.009 0.000 1.003 63 S CB 0.280 63.476 63.200 -0.007 0.000 1.073 63 S HN -0.001 nan 8.310 nan 0.000 0.553 64 I N 2.475 123.037 120.570 -0.013 0.000 3.352 64 I HA -0.044 4.127 4.170 0.000 0.000 0.289 64 I C 1.041 177.145 176.117 -0.022 0.000 1.203 64 I CA 0.782 62.072 61.300 -0.018 0.000 1.454 64 I CB -1.118 36.873 38.000 -0.016 0.000 1.519 64 I HN 0.577 nan 8.210 nan 0.000 0.628 65 E N 6.578 126.762 120.200 -0.026 0.000 2.232 65 E HA 0.400 4.750 4.350 0.000 0.000 0.265 65 E C -0.114 176.459 176.600 -0.045 0.000 1.001 65 E CA -0.898 55.483 56.400 -0.033 0.000 0.870 65 E CB 1.358 31.040 29.700 -0.030 0.000 1.175 65 E HN 0.404 nan 8.360 nan 0.000 0.407 66 K N 0.489 120.856 120.400 -0.055 0.000 2.354 66 K HA 0.291 4.611 4.320 0.000 0.000 0.194 66 K C 0.415 176.961 176.600 -0.091 0.000 1.038 66 K CA 0.025 56.271 56.287 -0.069 0.000 1.052 66 K CB 0.303 32.762 32.500 -0.068 0.000 0.861 66 K HN 0.486 nan 8.250 nan 0.000 0.535 67 I N 2.882 123.396 120.570 -0.094 0.000 2.371 67 I HA 0.074 4.244 4.170 0.000 0.000 0.290 67 I C -0.168 175.872 176.117 -0.128 0.000 1.028 67 I CA -0.237 60.990 61.300 -0.123 0.000 1.345 67 I CB 0.908 38.837 38.000 -0.118 0.000 1.407 67 I HN -0.038 nan 8.210 nan 0.000 0.501 68 Q N 6.868 126.576 119.800 -0.154 0.000 2.337 68 Q HA 0.516 4.856 4.340 0.000 0.000 0.270 68 Q C -0.735 175.159 176.000 -0.177 0.000 1.043 68 Q CA -0.841 54.880 55.803 -0.137 0.000 0.794 68 Q CB 3.074 31.747 28.738 -0.108 0.000 1.281 68 Q HN 0.586 nan 8.270 nan 0.000 0.446 69 L N 3.016 124.136 121.223 -0.172 0.000 2.416 69 L HA 0.110 4.450 4.340 0.000 0.000 0.272 69 L C 1.254 178.066 176.870 -0.096 0.000 1.161 69 L CA -0.246 54.479 54.840 -0.192 0.000 0.845 69 L CB 0.345 42.306 42.059 -0.162 0.000 1.119 69 L HN 0.555 nan 8.230 nan 0.000 0.464 70 I N 0.688 121.226 120.570 -0.053 0.000 2.628 70 I HA 0.032 4.202 4.170 0.000 0.000 0.255 70 I C 0.735 176.864 176.117 0.020 0.000 1.119 70 I CA 0.998 62.309 61.300 0.019 0.000 1.448 70 I CB -0.806 37.259 38.000 0.109 0.000 1.133 70 I HN 0.730 nan 8.210 nan 0.000 0.438 71 D N -1.124 119.293 120.400 0.028 0.000 2.895 71 D HA 0.074 4.714 4.640 0.000 0.000 0.320 71 D C 0.274 176.563 176.300 -0.018 0.000 1.249 71 D CA -0.365 53.648 54.000 0.022 0.000 0.997 71 D CB 0.461 41.307 40.800 0.076 0.000 1.430 71 D HN -0.297 nan 8.370 nan 0.000 0.558 72 D N -1.469 118.866 120.400 -0.109 0.000 2.264 72 D HA -0.040 4.600 4.640 0.000 0.000 0.208 72 D C 0.501 176.614 176.300 -0.311 0.000 0.966 72 D CA 1.159 54.974 54.000 -0.308 0.000 0.864 72 D CB -0.051 40.401 40.800 -0.579 0.000 0.933 72 D HN 0.388 nan 8.370 nan 0.000 0.499 73 Y N -0.888 119.537 120.300 0.207 0.000 2.531 73 Y HA 0.321 4.871 4.550 0.000 0.000 0.249 73 Y C 0.016 176.128 175.900 0.354 0.000 1.168 73 Y CA -0.366 57.880 58.100 0.244 0.000 1.226 73 Y CB 1.157 39.688 38.460 0.118 0.000 1.177 73 Y HN -0.330 nan 8.280 nan 0.000 0.527 74 V N 0.463 120.628 119.914 0.419 0.000 2.733 74 V HA 0.838 4.958 4.120 0.000 0.000 0.306 74 V C -0.533 175.591 176.094 0.049 0.000 1.084 74 V CA -1.066 61.430 62.300 0.327 0.000 0.905 74 V CB 1.500 33.475 31.823 0.252 0.000 1.010 74 V HN 0.124 nan 8.190 nan 0.000 0.424 75 A N 3.314 126.110 122.820 -0.041 0.000 2.485 75 A HA 1.090 5.410 4.320 0.000 0.000 0.292 75 A C -0.612 176.875 177.584 -0.161 0.000 1.147 75 A CA -0.247 51.613 52.037 -0.295 0.000 0.750 75 A CB 2.152 20.703 19.000 -0.748 0.000 1.331 75 A HN 1.816 nan 8.150 nan 0.000 0.419 76 A N -0.237 122.427 122.820 -0.260 0.000 2.549 76 A HA 0.716 5.036 4.320 0.000 0.000 0.297 76 A C -0.836 176.572 177.584 -0.293 0.000 1.061 76 A CA -0.259 51.537 52.037 -0.402 0.000 0.690 76 A CB 1.210 19.808 19.000 -0.670 0.000 1.287 76 A HN 1.951 nan 8.150 nan 0.000 0.402 77 V N -0.068 119.682 119.914 -0.274 0.000 2.815 77 V HA 0.932 5.052 4.120 0.000 0.000 0.314 77 V C 0.220 176.197 176.094 -0.196 0.000 1.064 77 V CA -0.209 61.976 62.300 -0.192 0.000 0.952 77 V CB 1.338 33.078 31.823 -0.137 0.000 1.020 77 V HN 1.287 nan 8.190 nan 0.000 0.439 78 T N -0.820 113.649 114.554 -0.141 0.000 2.916 78 T HA 0.820 5.170 4.350 0.000 0.000 0.292 78 T C -0.396 174.259 174.700 -0.075 0.000 1.064 78 T CA -0.623 61.410 62.100 -0.112 0.000 1.011 78 T CB 1.833 70.642 68.868 -0.097 0.000 1.152 78 T HN 1.251 nan 8.240 nan 0.000 0.510 79 S N -0.263 115.406 115.700 -0.052 0.000 2.592 79 S HA 0.755 5.225 4.470 0.000 0.000 0.275 79 S C -0.147 174.444 174.600 -0.014 0.000 1.169 79 S CA 0.493 58.673 58.200 -0.034 0.000 0.958 79 S CB 0.686 63.863 63.200 -0.037 0.000 1.095 79 S HN 2.098 nan 8.310 nan 0.000 0.471 80 G N 2.921 111.717 108.800 -0.006 0.000 2.291 80 G HA2 0.102 4.062 3.960 0.000 0.000 0.249 80 G HA3 0.102 4.062 3.960 0.000 0.000 0.249 80 G C -1.579 173.328 174.900 0.012 0.000 1.340 80 G CA -0.696 44.410 45.100 0.009 0.000 1.017 80 G HN 0.964 nan 8.290 nan 0.000 0.470 81 L N 1.733 122.970 121.223 0.024 0.000 2.513 81 L HA 0.203 4.543 4.340 0.000 0.000 0.272 81 L C 2.325 179.207 176.870 0.020 0.000 1.187 81 L CA 0.092 54.946 54.840 0.023 0.000 0.895 81 L CB 1.073 43.152 42.059 0.032 0.000 1.147 81 L HN 0.752 nan 8.230 nan 0.000 0.483 82 V N 1.030 120.950 119.914 0.011 0.000 2.427 82 V HA -0.204 3.917 4.120 0.000 0.000 0.248 82 V C 2.236 178.339 176.094 0.015 0.000 1.051 82 V CA 1.566 63.869 62.300 0.006 0.000 1.048 82 V CB -0.943 30.880 31.823 -0.000 0.000 0.666 82 V HN 0.913 nan 8.190 nan 0.000 0.456 83 A N 0.997 123.830 122.820 0.022 0.000 1.902 83 A HA -0.205 4.115 4.320 0.000 0.000 0.217 83 A C 1.823 179.438 177.584 0.051 0.000 1.181 83 A CA 2.128 54.183 52.037 0.030 0.000 0.623 83 A CB -0.818 18.198 19.000 0.027 0.000 0.818 83 A HN 0.579 nan 8.150 nan 0.000 0.443 84 D N -0.097 120.344 120.400 0.069 0.000 2.183 84 D HA 0.111 4.751 4.640 0.000 0.000 0.203 84 D C 2.138 178.491 176.300 0.089 0.000 0.969 84 D CA 1.205 55.286 54.000 0.135 0.000 0.842 84 D CB -0.290 40.617 40.800 0.178 0.000 0.957 84 D HN 0.418 nan 8.370 nan 0.000 0.484 85 A N 0.769 123.613 122.820 0.039 0.000 1.877 85 A HA -0.201 4.119 4.320 0.000 0.000 0.216 85 A C 2.146 179.727 177.584 -0.005 0.000 1.186 85 A CA 1.493 53.528 52.037 -0.003 0.000 0.620 85 A CB -0.502 18.487 19.000 -0.018 0.000 0.822 85 A HN 0.093 nan 8.150 nan 0.000 0.443 86 R N -0.501 120.005 120.500 0.010 0.000 2.080 86 R HA -0.128 4.212 4.340 0.000 0.000 0.236 86 R C 1.982 178.299 176.300 0.028 0.000 1.137 86 R CA 1.960 58.067 56.100 0.012 0.000 0.943 86 R CB -0.504 29.806 30.300 0.017 0.000 0.846 86 R HN 0.303 nan 8.270 nan 0.000 0.431 87 V N 1.202 121.145 119.914 0.048 0.000 2.490 87 V HA -0.239 3.881 4.120 0.000 0.000 0.250 87 V C 2.256 178.376 176.094 0.043 0.000 1.061 87 V CA 1.572 63.914 62.300 0.070 0.000 1.064 87 V CB -0.302 31.592 31.823 0.118 0.000 0.670 87 V HN 0.356 nan 8.190 nan 0.000 0.461 88 L N -1.115 120.089 121.223 -0.032 0.000 2.095 88 L HA -0.074 4.266 4.340 0.000 0.000 0.204 88 L C 2.456 179.365 176.870 0.064 0.000 1.080 88 L CA 0.762 55.548 54.840 -0.090 0.000 0.759 88 L CB -0.464 41.464 42.059 -0.219 0.000 0.914 88 L HN 0.162 nan 8.230 nan 0.000 0.439 89 V N -0.010 119.924 119.914 0.033 0.000 2.287 89 V HA -0.341 3.779 4.120 0.000 0.000 0.248 89 V C 2.118 178.255 176.094 0.071 0.000 1.053 89 V CA 2.023 64.348 62.300 0.042 0.000 1.027 89 V CB -0.467 31.348 31.823 -0.014 0.000 0.646 89 V HN 0.476 nan 8.190 nan 0.000 0.447 90 D N -0.982 119.458 120.400 0.067 0.000 2.178 90 D HA -0.175 4.465 4.640 0.000 0.000 0.201 90 D C 1.930 178.281 176.300 0.085 0.000 0.980 90 D CA 1.339 55.376 54.000 0.062 0.000 0.842 90 D CB -0.096 40.736 40.800 0.054 0.000 0.948 90 D HN 0.512 nan 8.370 nan 0.000 0.472 91 F N 1.800 121.736 119.950 -0.022 0.000 2.146 91 F HA -0.098 4.429 4.527 0.000 0.000 0.298 91 F C 2.265 178.054 175.800 -0.018 0.000 1.096 91 F CA 1.340 59.323 58.000 -0.029 0.000 1.275 91 F CB -0.025 38.934 39.000 -0.069 0.000 1.008 91 F HN -0.111 nan 8.300 nan 0.000 0.480 92 A N 0.637 123.566 122.820 0.182 0.000 1.902 92 A HA -0.165 4.155 4.320 0.000 0.000 0.217 92 A C 2.317 179.894 177.584 -0.013 0.000 1.181 92 A CA 1.615 53.719 52.037 0.112 0.000 0.623 92 A CB -0.690 18.479 19.000 0.281 0.000 0.818 92 A HN 0.443 nan 8.150 nan 0.000 0.443 93 R N -0.859 119.640 120.500 -0.002 0.000 2.075 93 R HA -0.007 4.333 4.340 0.000 0.000 0.232 93 R C 1.951 178.207 176.300 -0.074 0.000 1.126 93 R CA 1.525 57.613 56.100 -0.021 0.000 0.963 93 R CB -0.413 29.882 30.300 -0.009 0.000 0.858 93 R HN 0.556 nan 8.270 nan 0.000 0.435 94 I N -0.082 120.409 120.570 -0.132 0.000 2.394 94 I HA -0.253 3.917 4.170 0.000 0.000 0.251 94 I C 2.433 178.414 176.117 -0.226 0.000 1.136 94 I CA 1.031 62.229 61.300 -0.170 0.000 1.425 94 I CB -0.114 37.768 38.000 -0.196 0.000 1.079 94 I HN 0.103 nan 8.210 nan 0.000 0.425 95 S N 0.001 115.501 115.700 -0.333 0.000 2.406 95 S HA -0.073 4.397 4.470 0.000 0.000 0.228 95 S C 2.189 176.698 174.600 -0.151 0.000 1.020 95 S CA 1.152 59.161 58.200 -0.318 0.000 0.965 95 S CB -0.127 62.813 63.200 -0.433 0.000 0.798 95 S HN 0.478 nan 8.310 nan 0.000 0.488 96 A N 1.131 123.890 122.820 -0.102 0.000 1.873 96 A HA -0.092 4.228 4.320 0.000 0.000 0.215 96 A C 2.146 179.717 177.584 -0.021 0.000 1.186 96 A CA 1.344 53.359 52.037 -0.037 0.000 0.616 96 A CB -0.700 18.300 19.000 -0.000 0.000 0.823 96 A HN 0.459 nan 8.150 nan 0.000 0.442 97 Q N -0.312 119.466 119.800 -0.036 0.000 2.170 97 Q HA -0.200 4.141 4.340 0.000 0.000 0.203 97 Q C 2.040 178.020 176.000 -0.034 0.000 0.976 97 Q CA 1.792 57.580 55.803 -0.025 0.000 0.858 97 Q CB -0.511 28.208 28.738 -0.032 0.000 0.907 97 Q HN 0.827 nan 8.270 nan 0.000 0.433 98 Q N 0.143 119.907 119.800 -0.060 0.000 2.167 98 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 98 Q C 1.901 177.880 176.000 -0.034 0.000 0.970 98 Q CA 1.090 56.857 55.803 -0.061 0.000 0.855 98 Q CB 0.059 28.747 28.738 -0.085 0.000 0.911 98 Q HN 0.425 nan 8.270 nan 0.000 0.438 99 E N 0.304 120.510 120.200 0.009 0.000 2.152 99 E HA -0.155 4.195 4.350 0.000 0.000 0.192 99 E C 1.510 178.187 176.600 0.130 0.000 0.983 99 E CA 0.713 57.179 56.400 0.111 0.000 0.818 99 E CB 0.248 30.018 29.700 0.116 0.000 0.758 99 E HN 0.200 nan 8.360 nan 0.000 0.467 100 K N -0.043 120.395 120.400 0.064 0.000 2.103 100 K HA -0.060 4.260 4.320 0.000 0.000 0.204 100 K C 2.054 178.670 176.600 0.026 0.000 1.052 100 K CA 0.886 57.211 56.287 0.063 0.000 0.945 100 K CB 0.184 32.714 32.500 0.049 0.000 0.722 100 K HN 0.042 nan 8.250 nan 0.000 0.443 101 V N 1.285 121.190 119.914 -0.014 0.000 2.548 101 V HA -0.172 3.948 4.120 0.000 0.000 0.249 101 V C 1.969 178.000 176.094 -0.105 0.000 1.055 101 V CA 1.854 64.126 62.300 -0.046 0.000 1.065 101 V CB -0.433 31.360 31.823 -0.050 0.000 0.681 101 V HN 0.367 nan 8.190 nan 0.000 0.462 102 T N -0.819 113.623 114.554 -0.187 0.000 2.896 102 T HA -0.072 4.278 4.350 0.000 0.000 0.263 102 T C 1.352 175.739 174.700 -0.522 0.000 1.050 102 T CA 1.462 63.299 62.100 -0.438 0.000 1.140 102 T CB -0.197 68.220 68.868 -0.752 0.000 0.877 102 T HN 0.583 nan 8.240 nan 0.000 0.457 103 Y N -0.376 119.916 120.300 -0.014 0.000 2.527 103 Y HA 0.492 5.042 4.550 0.000 0.000 0.247 103 Y C 1.786 177.681 175.900 -0.009 0.000 1.138 103 Y CA -0.480 57.613 58.100 -0.012 0.000 1.228 103 Y CB 0.327 38.778 38.460 -0.015 0.000 1.252 103 Y HN 0.246 nan 8.280 nan 0.000 0.531 104 G N 1.314 110.183 108.800 0.116 0.000 2.162 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 104 G C 0.041 174.986 174.900 0.074 0.000 0.976 104 G CA 0.483 45.628 45.100 0.074 0.000 0.655 104 G HN 0.782 nan 8.290 nan 0.000 0.533 105 S N -1.942 113.814 115.700 0.094 0.000 2.606 105 S HA 0.491 4.961 4.470 0.000 0.000 0.290 105 S C -0.922 173.706 174.600 0.047 0.000 1.103 105 S CA -0.632 57.601 58.200 0.056 0.000 0.870 105 S CB 1.372 64.583 63.200 0.020 0.000 1.077 105 S HN 1.084 nan 8.310 nan 0.000 0.448 106 L N 3.678 124.920 121.223 0.031 0.000 2.302 106 L HA 0.398 4.738 4.340 0.000 0.000 0.285 106 L C 0.701 177.555 176.870 -0.026 0.000 1.090 106 L CA -0.351 54.496 54.840 0.013 0.000 0.866 106 L CB 0.640 42.723 42.059 0.040 0.000 1.244 106 L HN 0.815 nan 8.230 nan 0.000 0.435 107 V N 3.236 123.111 119.914 -0.064 0.000 2.379 107 V HA -0.005 4.115 4.120 0.000 0.000 0.243 107 V C 0.793 176.852 176.094 -0.059 0.000 1.035 107 V CA 0.993 63.247 62.300 -0.076 0.000 1.035 107 V CB -0.328 31.426 31.823 -0.116 0.000 0.673 107 V HN 0.720 nan 8.190 nan 0.000 0.457 108 N N -0.469 118.192 118.700 -0.065 0.000 2.448 108 N HA 0.370 5.110 4.740 0.000 0.000 0.279 108 N C 0.370 175.849 175.510 -0.052 0.000 1.025 108 N CA -0.265 52.760 53.050 -0.040 0.000 0.898 108 N CB 1.824 40.281 38.487 -0.050 0.000 1.303 108 N HN 0.104 nan 8.380 nan 0.000 0.495 109 I N 1.767 122.329 120.570 -0.013 0.000 2.493 109 I HA -0.190 3.980 4.170 0.000 0.000 0.254 109 I C 2.034 177.995 176.117 -0.260 0.000 1.160 109 I CA 0.751 62.016 61.300 -0.060 0.000 1.445 109 I CB 0.099 38.147 38.000 0.079 0.000 1.086 109 I HN 0.668 nan 8.210 nan 0.000 0.433 110 E N 1.429 121.481 120.200 -0.245 0.000 2.187 110 E HA -0.284 4.066 4.350 0.000 0.000 0.199 110 E C 1.663 178.031 176.600 -0.387 0.000 1.004 110 E CA 1.920 58.019 56.400 -0.501 0.000 0.813 110 E CB 0.036 29.664 29.700 -0.120 0.000 0.736 110 E HN 0.537 nan 8.360 nan 0.000 0.468 111 N N -0.244 118.317 118.700 -0.233 0.000 2.300 111 N HA -0.080 4.660 4.740 0.000 0.000 0.179 111 N C 1.545 176.936 175.510 -0.198 0.000 1.016 111 N CA 0.631 53.573 53.050 -0.181 0.000 0.876 111 N CB -0.105 38.311 38.487 -0.118 0.000 0.979 111 N HN 0.112 nan 8.380 nan 0.000 0.432 112 L N 0.698 121.785 121.223 -0.226 0.000 2.012 112 L HA -0.097 4.243 4.340 0.000 0.000 0.210 112 L C 1.692 178.328 176.870 -0.389 0.000 1.073 112 L CA 1.521 56.212 54.840 -0.248 0.000 0.748 112 L CB -0.612 41.311 42.059 -0.227 0.000 0.891 112 L HN -0.020 nan 8.230 nan 0.000 0.431 113 V N -0.187 119.367 119.914 -0.599 0.000 2.295 113 V HA -0.305 3.815 4.120 0.000 0.000 0.246 113 V C 2.654 178.512 176.094 -0.394 0.000 1.049 113 V CA 2.094 63.954 62.300 -0.733 0.000 1.024 113 V CB -0.754 30.528 31.823 -0.902 0.000 0.648 113 V HN 0.462 nan 8.190 nan 0.000 0.447 114 K N -0.295 119.916 120.400 -0.314 0.000 2.103 114 K HA -0.184 4.136 4.320 0.000 0.000 0.207 114 K C 2.421 178.964 176.600 -0.095 0.000 1.048 114 K CA 1.492 57.676 56.287 -0.171 0.000 0.930 114 K CB -0.225 32.193 32.500 -0.137 0.000 0.716 114 K HN 0.395 nan 8.250 nan 0.000 0.444 115 R N 0.254 120.706 120.500 -0.081 0.000 2.092 115 R HA -0.083 4.257 4.340 0.000 0.000 0.231 115 R C 2.279 178.646 176.300 0.112 0.000 1.119 115 R CA 1.028 57.143 56.100 0.026 0.000 0.970 115 R CB -0.209 30.109 30.300 0.030 0.000 0.864 115 R HN 0.024 nan 8.270 nan 0.000 0.440 116 V N 0.790 120.734 119.914 0.049 0.000 2.323 116 V HA -0.186 3.934 4.120 0.000 0.000 0.244 116 V C 2.433 178.471 176.094 -0.093 0.000 1.041 116 V CA 1.880 64.206 62.300 0.044 0.000 1.025 116 V CB -0.661 31.172 31.823 0.015 0.000 0.656 116 V HN 0.366 nan 8.190 nan 0.000 0.451 117 A N -0.128 122.644 122.820 -0.079 0.000 1.978 117 A HA -0.272 4.048 4.320 0.000 0.000 0.220 117 A C 1.941 179.504 177.584 -0.036 0.000 1.170 117 A CA 2.143 54.148 52.037 -0.055 0.000 0.636 117 A CB -0.623 18.351 19.000 -0.043 0.000 0.810 117 A HN 0.538 nan 8.150 nan 0.000 0.448 118 D N -1.090 119.296 120.400 -0.024 0.000 2.117 118 D HA -0.131 4.509 4.640 0.000 0.000 0.198 118 D C 2.088 178.395 176.300 0.012 0.000 0.982 118 D CA 1.616 55.624 54.000 0.012 0.000 0.828 118 D CB -0.305 40.514 40.800 0.032 0.000 0.967 118 D HN 0.542 nan 8.370 nan 0.000 0.464 119 Q N -0.052 119.702 119.800 -0.076 0.000 2.096 119 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 119 Q C 2.012 177.948 176.000 -0.107 0.000 0.982 119 Q CA 1.383 57.080 55.803 -0.176 0.000 0.850 119 Q CB -0.164 28.194 28.738 -0.635 0.000 0.901 119 Q HN 0.291 nan 8.270 nan 0.000 0.422 120 M N -0.468 119.046 119.600 -0.143 0.000 2.175 120 M HA -0.140 4.340 4.480 0.000 0.000 0.264 120 M C 2.229 178.608 176.300 0.131 0.000 1.063 120 M CA 1.437 56.724 55.300 -0.021 0.000 1.119 120 M CB -0.232 32.322 32.600 -0.076 0.000 1.377 120 M HN 0.279 nan 8.290 nan 0.000 0.415 121 Q N 0.863 120.722 119.800 0.099 0.000 2.123 121 Q HA -0.194 4.147 4.340 0.000 0.000 0.199 121 Q C 1.800 177.908 176.000 0.180 0.000 0.966 121 Q CA 1.526 57.397 55.803 0.114 0.000 0.845 121 Q CB -0.239 28.546 28.738 0.077 0.000 0.907 121 Q HN 0.591 nan 8.270 nan 0.000 0.439 122 Q N -0.697 119.245 119.800 0.236 0.000 2.181 122 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 122 Q C 0.732 176.985 176.000 0.422 0.000 0.980 122 Q CA 1.226 57.233 55.803 0.339 0.000 0.862 122 Q CB 0.026 28.950 28.738 0.310 0.000 0.905 122 Q HN 0.402 nan 8.270 nan 0.000 0.429 123 Y N -0.467 119.919 120.300 0.142 0.000 2.471 123 Y HA 0.026 4.576 4.550 0.000 0.000 0.286 123 Y C 1.553 177.489 175.900 0.061 0.000 1.188 123 Y CA 1.081 59.239 58.100 0.097 0.000 1.286 123 Y CB 0.372 38.855 38.460 0.037 0.000 1.072 123 Y HN 0.181 nan 8.280 nan 0.000 0.517 124 T N -4.343 110.317 114.554 0.176 0.000 3.182 124 T HA 0.162 4.512 4.350 0.000 0.000 0.277 124 T C 1.055 175.735 174.700 -0.034 0.000 1.013 124 T CA -0.048 62.083 62.100 0.051 0.000 0.900 124 T CB 0.299 69.186 68.868 0.031 0.000 1.098 124 T HN 0.319 nan 8.240 nan 0.000 0.543 125 Q N -0.506 119.275 119.800 -0.031 0.000 2.254 125 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 125 Q C -0.985 174.734 176.000 -0.469 0.000 0.815 125 Q CA -0.281 55.371 55.803 -0.253 0.000 0.961 125 Q CB 0.836 29.378 28.738 -0.327 0.000 1.140 125 Q HN 0.647 nan 8.270 nan 0.000 0.502 126 Y N -0.379 119.876 120.300 -0.075 0.000 2.360 126 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 126 Y C 0.784 176.620 175.900 -0.106 0.000 1.039 126 Y CA -0.793 57.252 58.100 -0.093 0.000 1.109 126 Y CB 1.575 39.961 38.460 -0.123 0.000 1.201 126 Y HN 0.012 nan 8.280 nan 0.000 0.458 127 G N 0.285 109.108 108.800 0.038 0.000 2.569 127 G HA2 0.392 4.352 3.960 0.000 0.000 0.249 127 G HA3 0.392 4.352 3.960 0.000 0.000 0.249 127 G C 0.864 175.760 174.900 -0.007 0.000 1.216 127 G CA 0.056 45.156 45.100 -0.001 0.000 0.845 127 G HN 1.278 nan 8.290 nan 0.000 0.568 128 G N -1.736 107.046 108.800 -0.029 0.000 2.176 128 G HA2 -0.029 3.931 3.960 0.000 0.000 0.253 128 G HA3 -0.029 3.931 3.960 0.000 0.000 0.253 128 G C 0.249 175.099 174.900 -0.082 0.000 0.979 128 G CA 0.857 45.930 45.100 -0.045 0.000 0.641 128 G HN 1.962 nan 8.290 nan 0.000 0.530 129 V N -1.750 118.099 119.914 -0.108 0.000 2.876 129 V HA 0.899 5.019 4.120 0.000 0.000 0.312 129 V C 0.102 176.154 176.094 -0.071 0.000 1.085 129 V CA -0.915 61.292 62.300 -0.155 0.000 0.945 129 V CB 1.685 33.247 31.823 -0.434 0.000 1.017 129 V HN 0.833 nan 8.190 nan 0.000 0.428 130 R N 2.190 122.673 120.500 -0.028 0.000 2.486 130 R HA 0.767 5.107 4.340 0.000 0.000 0.286 130 R C -2.806 173.515 176.300 0.036 0.000 0.999 130 R CA -1.669 54.434 56.100 0.005 0.000 0.993 130 R CB 0.903 31.201 30.300 -0.003 0.000 1.084 130 R HN 0.470 nan 8.270 nan 0.000 0.487 131 P HA -0.058 nan 4.420 nan 0.000 0.269 131 P C -1.147 176.140 177.300 -0.022 0.000 1.217 131 P CA 0.026 63.170 63.100 0.073 0.000 0.783 131 P CB 0.203 31.953 31.700 0.085 0.000 0.898 132 Y N -0.157 120.146 120.300 0.006 0.000 2.402 132 Y HA 0.304 4.854 4.550 0.000 0.000 0.333 132 Y C 1.816 177.713 175.900 -0.006 0.000 1.076 132 Y CA 0.264 58.342 58.100 -0.037 0.000 1.299 132 Y CB -0.003 38.390 38.460 -0.112 0.000 1.197 132 Y HN 0.381 nan 8.280 nan 0.000 0.517 133 G N 3.549 112.426 108.800 0.128 0.000 3.541 133 G HA2 0.414 4.374 3.960 0.000 0.000 0.253 133 G HA3 0.414 4.374 3.960 0.000 0.000 0.253 133 G C -0.860 174.086 174.900 0.077 0.000 1.017 133 G CA -0.080 45.073 45.100 0.089 0.000 1.832 133 G HN 0.407 nan 8.290 nan 0.000 0.649 134 V N -0.335 119.627 119.914 0.080 0.000 2.888 134 V HA 0.546 4.666 4.120 0.000 0.000 0.309 134 V C -0.252 175.860 176.094 0.030 0.000 1.114 134 V CA -0.829 61.497 62.300 0.042 0.000 0.940 134 V CB 2.183 34.023 31.823 0.028 0.000 1.021 134 V HN 0.278 nan 8.190 nan 0.000 0.426 135 S N 3.080 118.786 115.700 0.011 0.000 2.578 135 S HA 0.915 5.385 4.470 0.000 0.000 0.301 135 S C -0.920 173.667 174.600 -0.021 0.000 1.091 135 S CA -0.477 57.730 58.200 0.010 0.000 1.032 135 S CB 1.467 64.671 63.200 0.007 0.000 1.064 135 S HN 0.466 nan 8.310 nan 0.000 0.508 136 L N 2.125 123.344 121.223 -0.007 0.000 2.371 136 L HA 0.658 4.998 4.340 0.000 0.000 0.262 136 L C -0.844 175.986 176.870 -0.066 0.000 1.006 136 L CA -0.385 54.394 54.840 -0.101 0.000 0.818 136 L CB 1.354 43.312 42.059 -0.169 0.000 1.354 136 L HN 0.524 nan 8.230 nan 0.000 0.415 137 I N 1.302 121.763 120.570 -0.181 0.000 2.433 137 I HA 0.438 4.609 4.170 0.000 0.000 0.292 137 I C -1.195 174.800 176.117 -0.203 0.000 1.001 137 I CA -0.298 60.960 61.300 -0.071 0.000 1.119 137 I CB 1.573 39.533 38.000 -0.066 0.000 1.289 137 I HN 0.337 nan 8.210 nan 0.000 0.438 138 F N 4.456 124.486 119.950 0.134 0.000 2.444 138 F HA 0.722 5.249 4.527 0.000 0.000 0.342 138 F C 0.272 176.196 175.800 0.206 0.000 1.121 138 F CA -0.489 57.602 58.000 0.152 0.000 0.997 138 F CB 1.972 41.068 39.000 0.159 0.000 1.130 138 F HN 0.430 nan 8.300 nan 0.000 0.454 139 A N 2.383 125.399 122.820 0.327 0.000 2.422 139 A HA 0.946 5.266 4.320 0.000 0.000 0.302 139 A C -0.478 177.333 177.584 0.379 0.000 1.041 139 A CA -0.191 52.027 52.037 0.301 0.000 0.708 139 A CB 1.509 20.649 19.000 0.233 0.000 1.257 139 A HN 1.110 nan 8.150 nan 0.000 0.414 140 G N 0.394 109.372 108.800 0.297 0.000 2.349 140 G HA2 0.505 4.465 3.960 0.000 0.000 0.294 140 G HA3 0.505 4.465 3.960 0.000 0.000 0.294 140 G C -1.655 173.331 174.900 0.143 0.000 1.380 140 G CA -0.652 44.620 45.100 0.286 0.000 0.811 140 G HN 0.690 nan 8.290 nan 0.000 0.519 141 I N 1.476 122.115 120.570 0.115 0.000 2.493 141 I HA 0.615 4.785 4.170 0.000 0.000 0.298 141 I C -0.616 175.518 176.117 0.028 0.000 0.998 141 I CA -0.497 60.824 61.300 0.034 0.000 1.137 141 I CB 1.442 39.435 38.000 -0.012 0.000 1.310 141 I HN 0.859 nan 8.210 nan 0.000 0.445 142 D N 3.291 123.688 120.400 -0.005 0.000 2.825 142 D HA 0.136 4.777 4.640 0.000 0.000 0.327 142 D C 0.113 176.384 176.300 -0.048 0.000 1.277 142 D CA -0.486 53.496 54.000 -0.029 0.000 0.950 142 D CB 0.692 41.499 40.800 0.012 0.000 1.438 142 D HN 0.310 nan 8.370 nan 0.000 0.526 143 Q N -0.683 119.086 119.800 -0.052 0.000 2.439 143 Q HA 0.018 4.358 4.340 0.000 0.000 0.211 143 Q C 1.572 177.551 176.000 -0.036 0.000 0.978 143 Q CA 0.882 56.654 55.803 -0.052 0.000 0.897 143 Q CB -0.042 28.664 28.738 -0.054 0.000 0.956 143 Q HN 0.484 nan 8.270 nan 0.000 0.483 144 I N -0.848 119.709 120.570 -0.021 0.000 2.480 144 I HA -0.011 4.159 4.170 0.000 0.000 0.251 144 I C 1.302 177.407 176.117 -0.020 0.000 1.124 144 I CA 1.180 62.471 61.300 -0.014 0.000 1.444 144 I CB 0.184 38.187 38.000 0.004 0.000 1.098 144 I HN 0.214 nan 8.210 nan 0.000 0.428 145 G N -0.908 107.879 108.800 -0.022 0.000 2.332 145 G HA2 0.094 4.054 3.960 0.000 0.000 0.265 145 G HA3 0.094 4.054 3.960 0.000 0.000 0.265 145 G C -3.042 171.837 174.900 -0.035 0.000 1.329 145 G CA -0.937 44.141 45.100 -0.035 0.000 0.949 145 G HN -0.224 nan 8.290 nan 0.000 0.476 146 P HA 0.544 nan 4.420 nan 0.000 0.275 146 P C -0.767 176.509 177.300 -0.040 0.000 1.227 146 P CA -0.147 62.912 63.100 -0.068 0.000 0.781 146 P CB 0.772 32.383 31.700 -0.148 0.000 0.906 147 R N 2.370 122.874 120.500 0.007 0.000 2.628 147 R HA 0.674 5.014 4.340 0.000 0.000 0.288 147 R C -1.277 175.032 176.300 0.015 0.000 0.980 147 R CA -1.009 55.093 56.100 0.002 0.000 0.891 147 R CB 1.507 31.928 30.300 0.201 0.000 1.188 147 R HN 0.394 nan 8.270 nan 0.000 0.450 148 L N 2.785 123.904 121.223 -0.172 0.000 2.439 148 L HA 0.603 4.943 4.340 0.000 0.000 0.270 148 L C -1.679 175.069 176.870 -0.204 0.000 0.972 148 L CA -0.320 54.489 54.840 -0.051 0.000 0.836 148 L CB 1.188 43.235 42.059 -0.018 0.000 1.255 148 L HN 0.521 nan 8.230 nan 0.000 0.404 149 F N 2.370 122.449 119.950 0.216 0.000 2.593 149 F HA 0.656 5.183 4.527 0.000 0.000 0.320 149 F C -0.341 175.627 175.800 0.280 0.000 1.060 149 F CA -0.463 57.690 58.000 0.255 0.000 0.940 149 F CB 2.099 41.222 39.000 0.206 0.000 1.268 149 F HN 0.612 nan 8.300 nan 0.000 0.475 150 D N -0.209 120.509 120.400 0.530 0.000 2.531 150 D HA 0.588 5.228 4.640 0.000 0.000 0.244 150 D C -1.571 174.922 176.300 0.321 0.000 1.090 150 D CA -0.643 53.567 54.000 0.350 0.000 0.989 150 D CB 1.871 42.758 40.800 0.145 0.000 1.433 150 D HN 0.661 nan 8.370 nan 0.000 0.492 151 C N 1.494 120.930 119.300 0.228 0.000 2.891 151 C HA 0.681 5.141 4.460 0.000 0.000 0.342 151 C C -1.856 173.202 174.990 0.113 0.000 1.126 151 C CA -0.325 58.800 59.018 0.178 0.000 1.322 151 C CB 0.776 28.654 27.740 0.228 0.000 1.763 151 C HN 0.798 nan 8.230 nan 0.000 0.491 152 D N 3.963 124.415 120.400 0.087 0.000 2.585 152 D HA 0.501 5.141 4.640 0.000 0.000 0.254 152 D C -2.401 173.933 176.300 0.058 0.000 1.067 152 D CA -1.253 52.787 54.000 0.066 0.000 1.090 152 D CB 1.060 41.900 40.800 0.066 0.000 1.408 152 D HN 0.168 nan 8.370 nan 0.000 0.554 153 P HA -0.028 nan 4.420 nan 0.000 0.219 153 P C 1.028 178.373 177.300 0.076 0.000 1.146 153 P CA 2.215 65.363 63.100 0.080 0.000 0.808 153 P CB 0.031 31.779 31.700 0.080 0.000 0.779 154 A N -1.080 121.773 122.820 0.055 0.000 2.119 154 A HA 0.367 4.687 4.320 0.000 0.000 0.216 154 A C 1.618 179.230 177.584 0.047 0.000 1.152 154 A CA 1.032 53.095 52.037 0.043 0.000 0.708 154 A CB -1.114 17.901 19.000 0.025 0.000 0.805 154 A HN 0.247 nan 8.150 nan 0.000 0.460 155 G N -1.375 107.452 108.800 0.046 0.000 2.140 155 G HA2 -0.153 3.807 3.960 0.000 0.000 0.211 155 G HA3 -0.153 3.807 3.960 0.000 0.000 0.211 155 G C 0.104 175.026 174.900 0.037 0.000 1.013 155 G CA 0.147 45.268 45.100 0.035 0.000 0.705 155 G HN 0.548 nan 8.290 nan 0.000 0.508 156 T N 1.067 115.652 114.554 0.050 0.000 2.767 156 T HA 0.638 4.988 4.350 0.000 0.000 0.288 156 T C 0.643 175.394 174.700 0.085 0.000 0.963 156 T CA -0.105 62.030 62.100 0.058 0.000 1.019 156 T CB 1.413 70.318 68.868 0.061 0.000 0.923 156 T HN 0.326 nan 8.240 nan 0.000 0.468 157 I N 3.668 124.287 120.570 0.082 0.000 2.460 157 I HA 0.463 4.633 4.170 0.000 0.000 0.298 157 I C -0.158 176.046 176.117 0.145 0.000 0.989 157 I CA -0.877 60.502 61.300 0.132 0.000 1.173 157 I CB 1.774 39.829 38.000 0.092 0.000 1.338 157 I HN 0.568 nan 8.210 nan 0.000 0.456 158 N N 3.150 121.982 118.700 0.219 0.000 2.264 158 N HA 0.254 4.994 4.740 0.000 0.000 0.288 158 N C -1.404 174.129 175.510 0.037 0.000 1.094 158 N CA -0.816 52.252 53.050 0.029 0.000 0.817 158 N CB 2.239 40.619 38.487 -0.178 0.000 1.604 158 N HN 0.520 nan 8.380 nan 0.000 0.473 159 E N 1.561 121.630 120.200 -0.218 0.000 2.197 159 E HA 0.316 4.666 4.350 0.000 0.000 0.281 159 E C -1.180 175.132 176.600 -0.480 0.000 0.995 159 E CA -0.308 55.816 56.400 -0.460 0.000 0.808 159 E CB 0.702 30.053 29.700 -0.582 0.000 1.093 159 E HN 0.450 nan 8.360 nan 0.000 0.394 160 Y N 2.163 122.318 120.300 -0.242 0.000 2.598 160 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 160 Y C 1.001 176.791 175.900 -0.183 0.000 1.038 160 Y CA -0.736 57.264 58.100 -0.167 0.000 1.100 160 Y CB 1.626 40.010 38.460 -0.128 0.000 1.281 160 Y HN 0.455 nan 8.280 nan 0.000 0.488 161 K N 0.973 121.371 120.400 -0.003 0.000 2.128 161 K HA 0.448 4.768 4.320 0.000 0.000 0.202 161 K C -0.187 176.248 176.600 -0.275 0.000 1.050 161 K CA 0.804 57.025 56.287 -0.109 0.000 0.966 161 K CB 0.418 32.855 32.500 -0.106 0.000 0.759 161 K HN 0.588 nan 8.250 nan 0.000 0.454 162 A N 0.229 122.856 122.820 -0.321 0.000 2.515 162 A HA 0.631 4.951 4.320 0.000 0.000 0.298 162 A C -0.886 176.571 177.584 -0.211 0.000 1.059 162 A CA -0.489 51.359 52.037 -0.315 0.000 0.698 162 A CB 2.107 20.781 19.000 -0.543 0.000 1.289 162 A HN -0.027 nan 8.150 nan 0.000 0.404 163 T N -0.810 113.589 114.554 -0.259 0.000 2.769 163 T HA 0.761 5.111 4.350 0.000 0.000 0.306 163 T C -1.166 173.373 174.700 -0.268 0.000 1.400 163 T CA 0.419 62.271 62.100 -0.413 0.000 1.007 163 T CB 1.529 69.797 68.868 -1.000 0.000 1.392 163 T HN 2.199 nan 8.240 nan 0.000 0.500 164 A N 1.484 124.154 122.820 -0.250 0.000 2.532 164 A HA 0.982 5.302 4.320 0.000 0.000 0.290 164 A C -1.156 176.340 177.584 -0.146 0.000 1.143 164 A CA -0.846 51.095 52.037 -0.160 0.000 0.728 164 A CB 1.107 20.041 19.000 -0.109 0.000 1.317 164 A HN 1.200 nan 8.150 nan 0.000 0.414 165 I N -2.871 117.637 120.570 -0.103 0.000 2.994 165 I HA 0.916 5.087 4.170 0.000 0.000 0.306 165 I C 0.150 176.233 176.117 -0.057 0.000 1.195 165 I CA -0.243 61.012 61.300 -0.075 0.000 1.001 165 I CB 2.067 40.024 38.000 -0.071 0.000 1.244 165 I HN 2.017 nan 8.210 nan 0.000 0.437 166 G N 2.855 111.631 108.800 -0.039 0.000 2.466 166 G HA2 -0.115 3.845 3.960 0.000 0.000 0.316 166 G HA3 -0.115 3.845 3.960 0.000 0.000 0.316 166 G C 0.274 175.160 174.900 -0.023 0.000 1.270 166 G CA 0.012 45.093 45.100 -0.031 0.000 0.982 166 G HN 1.372 nan 8.290 nan 0.000 0.506 167 S N -0.745 114.943 115.700 -0.020 0.000 2.348 167 S HA 0.098 4.568 4.470 0.000 0.000 0.221 167 S C 2.337 176.929 174.600 -0.014 0.000 1.033 167 S CA 2.212 60.404 58.200 -0.013 0.000 1.010 167 S CB -0.654 62.538 63.200 -0.013 0.000 0.891 167 S HN 2.210 nan 8.310 nan 0.000 0.442 168 G N 1.508 110.294 108.800 -0.023 0.000 3.279 168 G HA2 0.098 4.058 3.960 0.000 0.000 0.230 168 G HA3 0.098 4.058 3.960 0.000 0.000 0.230 168 G C 0.960 175.844 174.900 -0.027 0.000 1.230 168 G CA -0.070 45.015 45.100 -0.024 0.000 0.891 168 G HN 0.531 nan 8.290 nan 0.000 0.518 169 K N 0.659 121.044 120.400 -0.026 0.000 2.044 169 K HA -0.159 4.161 4.320 0.000 0.000 0.210 169 K C 1.476 178.067 176.600 -0.015 0.000 1.049 169 K CA 1.741 58.010 56.287 -0.031 0.000 0.927 169 K CB -0.043 32.440 32.500 -0.029 0.000 0.713 169 K HN 0.177 nan 8.250 nan 0.000 0.443 170 D N 0.183 120.584 120.400 0.001 0.000 2.123 170 D HA -0.080 4.560 4.640 0.000 0.000 0.200 170 D C 1.866 178.185 176.300 0.032 0.000 0.976 170 D CA 1.212 55.222 54.000 0.017 0.000 0.831 170 D CB -0.248 40.564 40.800 0.020 0.000 0.974 170 D HN 0.351 nan 8.370 nan 0.000 0.469 171 A N 0.854 123.690 122.820 0.027 0.000 1.908 171 A HA -0.159 4.161 4.320 0.000 0.000 0.218 171 A C 2.516 180.140 177.584 0.066 0.000 1.181 171 A CA 1.423 53.487 52.037 0.044 0.000 0.627 171 A CB -0.695 18.317 19.000 0.020 0.000 0.818 171 A HN 0.158 nan 8.150 nan 0.000 0.445 172 V N -0.797 119.131 119.914 0.023 0.000 2.346 172 V HA -0.159 3.961 4.120 0.000 0.000 0.244 172 V C 2.525 178.663 176.094 0.073 0.000 1.037 172 V CA 1.697 64.007 62.300 0.016 0.000 1.029 172 V CB -0.632 31.163 31.823 -0.047 0.000 0.663 172 V HN 0.347 nan 8.190 nan 0.000 0.454 173 V N -0.230 119.706 119.914 0.037 0.000 2.427 173 V HA -0.238 3.882 4.120 0.000 0.000 0.248 173 V C 2.684 178.825 176.094 0.078 0.000 1.051 173 V CA 2.263 64.585 62.300 0.037 0.000 1.048 173 V CB -0.562 31.265 31.823 0.008 0.000 0.666 173 V HN 0.607 nan 8.190 nan 0.000 0.456 174 S N -0.433 115.320 115.700 0.089 0.000 2.368 174 S HA -0.229 4.241 4.470 0.000 0.000 0.225 174 S C 1.910 176.590 174.600 0.132 0.000 1.030 174 S CA 1.982 60.238 58.200 0.094 0.000 0.999 174 S CB -0.408 62.844 63.200 0.085 0.000 0.844 174 S HN 0.596 nan 8.310 nan 0.000 0.459 175 F N 1.661 121.622 119.950 0.018 0.000 2.206 175 F HA 0.192 4.719 4.527 0.000 0.000 0.298 175 F C 1.706 177.533 175.800 0.045 0.000 1.090 175 F CA 1.115 59.131 58.000 0.027 0.000 1.323 175 F CB -0.233 38.780 39.000 0.022 0.000 1.028 175 F HN 0.185 nan 8.300 nan 0.000 0.492 176 L N -0.185 121.249 121.223 0.352 0.000 2.240 176 L HA -0.097 4.243 4.340 0.000 0.000 0.211 176 L C 2.222 179.180 176.870 0.146 0.000 1.106 176 L CA 1.083 56.086 54.840 0.271 0.000 0.793 176 L CB -0.641 41.530 42.059 0.188 0.000 0.927 176 L HN 0.092 nan 8.230 nan 0.000 0.446 177 E N 0.533 120.788 120.200 0.092 0.000 2.209 177 E HA -0.202 4.148 4.350 0.000 0.000 0.196 177 E C 2.206 178.823 176.600 0.028 0.000 0.993 177 E CA 1.236 57.673 56.400 0.061 0.000 0.819 177 E CB 0.195 29.923 29.700 0.047 0.000 0.745 177 E HN 0.321 nan 8.360 nan 0.000 0.477 178 R N -0.776 119.704 120.500 -0.034 0.000 2.175 178 R HA 0.114 4.454 4.340 0.000 0.000 0.202 178 R C 1.559 177.787 176.300 -0.119 0.000 1.018 178 R CA 0.810 56.853 56.100 -0.094 0.000 1.029 178 R CB 0.305 30.501 30.300 -0.174 0.000 0.959 178 R HN 0.128 nan 8.270 nan 0.000 0.480 179 E N -0.159 119.952 120.200 -0.149 0.000 2.413 179 E HA -0.009 4.341 4.350 0.000 0.000 0.203 179 E C -0.236 176.385 176.600 0.035 0.000 0.957 179 E CA -0.132 56.198 56.400 -0.116 0.000 0.950 179 E CB 0.169 29.722 29.700 -0.246 0.000 0.957 179 E HN 0.137 nan 8.360 nan 0.000 0.497 180 Y N 2.976 123.282 120.300 0.009 0.000 2.526 180 Y HA 0.035 4.585 4.550 0.000 0.000 0.330 180 Y C -0.008 175.914 175.900 0.036 0.000 1.156 180 Y CA 0.483 58.613 58.100 0.051 0.000 1.419 180 Y CB 0.413 38.916 38.460 0.071 0.000 1.250 180 Y HN -0.327 nan 8.280 nan 0.000 0.540 181 K N 5.845 125.827 120.400 -0.697 0.000 2.324 181 K HA 0.232 4.552 4.320 0.000 0.000 0.253 181 K C -0.795 175.303 176.600 -0.836 0.000 0.932 181 K CA -0.888 55.062 56.287 -0.561 0.000 0.799 181 K CB 1.553 33.898 32.500 -0.259 0.000 1.154 181 K HN 0.729 nan 8.250 nan 0.000 0.425 182 E N 2.035 121.989 120.200 -0.411 0.000 2.398 182 E HA -0.010 4.340 4.350 0.000 0.000 0.263 182 E C -0.214 176.326 176.600 -0.100 0.000 1.046 182 E CA -0.032 56.263 56.400 -0.176 0.000 0.908 182 E CB 0.273 29.972 29.700 -0.001 0.000 0.963 182 E HN 0.548 nan 8.360 nan 0.000 0.431 183 N N 0.669 119.372 118.700 0.005 0.000 2.776 183 N HA -0.191 4.549 4.740 0.000 0.000 0.249 183 N C -0.275 175.270 175.510 0.059 0.000 1.111 183 N CA 0.515 53.600 53.050 0.058 0.000 0.711 183 N CB -1.531 36.975 38.487 0.032 0.000 1.065 183 N HN 0.437 nan 8.380 nan 0.000 0.556 184 L N 0.311 121.559 121.223 0.042 0.000 2.479 184 L HA 0.179 4.519 4.340 0.000 0.000 0.270 184 L C -1.501 175.412 176.870 0.070 0.000 1.236 184 L CA -1.005 53.849 54.840 0.024 0.000 0.823 184 L CB -0.257 41.791 42.059 -0.019 0.000 1.098 184 L HN -0.161 nan 8.230 nan 0.000 0.500 185 P HA 0.043 nan 4.420 nan 0.000 0.274 185 P C 0.313 177.470 177.300 -0.238 0.000 1.237 185 P CA -0.355 62.730 63.100 -0.025 0.000 0.793 185 P CB 0.657 32.350 31.700 -0.011 0.000 0.977 186 E N 1.936 121.894 120.200 -0.405 0.000 2.033 186 E HA -0.310 4.040 4.350 0.000 0.000 0.199 186 E C 1.696 178.094 176.600 -0.337 0.000 1.011 186 E CA 1.723 57.649 56.400 -0.790 0.000 0.815 186 E CB -0.152 29.281 29.700 -0.445 0.000 0.755 186 E HN 0.294 nan 8.360 nan 0.000 0.451 187 K N 0.261 120.610 120.400 -0.086 0.000 2.160 187 K HA -0.226 4.094 4.320 0.000 0.000 0.206 187 K C 1.878 178.549 176.600 0.119 0.000 1.047 187 K CA 1.929 58.282 56.287 0.111 0.000 0.930 187 K CB 0.039 32.607 32.500 0.114 0.000 0.720 187 K HN 0.182 nan 8.250 nan 0.000 0.450 188 E N -0.558 119.646 120.200 0.007 0.000 2.086 188 E HA -0.050 4.300 4.350 0.000 0.000 0.190 188 E C 1.947 178.547 176.600 0.001 0.000 0.975 188 E CA 0.642 57.057 56.400 0.025 0.000 0.813 188 E CB -0.016 29.686 29.700 0.004 0.000 0.768 188 E HN 0.419 nan 8.360 nan 0.000 0.457 189 A N 0.981 123.750 122.820 -0.085 0.000 1.917 189 A HA -0.196 4.124 4.320 0.000 0.000 0.219 189 A C 2.457 180.004 177.584 -0.061 0.000 1.182 189 A CA 1.431 53.431 52.037 -0.062 0.000 0.633 189 A CB -0.818 18.086 19.000 -0.159 0.000 0.819 189 A HN 0.134 nan 8.150 nan 0.000 0.448 190 V N -0.469 119.359 119.914 -0.144 0.000 2.407 190 V HA -0.228 3.892 4.120 0.000 0.000 0.248 190 V C 2.721 178.736 176.094 -0.131 0.000 1.055 190 V CA 2.448 64.605 62.300 -0.238 0.000 1.049 190 V CB -1.270 30.263 31.823 -0.484 0.000 0.662 190 V HN 0.621 nan 8.190 nan 0.000 0.455 191 T N 0.542 115.134 114.554 0.063 0.000 2.674 191 T HA -0.179 4.171 4.350 0.000 0.000 0.265 191 T C 1.932 176.683 174.700 0.085 0.000 1.039 191 T CA 1.837 64.033 62.100 0.160 0.000 1.150 191 T CB -0.400 68.588 68.868 0.200 0.000 0.864 191 T HN 0.310 nan 8.240 nan 0.000 0.427 192 L N 1.585 122.862 121.223 0.091 0.000 2.043 192 L HA -0.018 4.322 4.340 0.000 0.000 0.212 192 L C 2.442 179.365 176.870 0.088 0.000 1.075 192 L CA 2.204 57.128 54.840 0.141 0.000 0.752 192 L CB -1.303 40.854 42.059 0.163 0.000 0.891 192 L HN 0.300 nan 8.230 nan 0.000 0.432 193 G N -0.113 108.703 108.800 0.026 0.000 2.433 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 193 G C 1.576 176.412 174.900 -0.106 0.000 1.186 193 G CA 0.931 46.008 45.100 -0.039 0.000 0.779 193 G HN 0.397 nan 8.290 nan 0.000 0.543 194 I N 0.865 121.380 120.570 -0.091 0.000 2.264 194 I HA -0.141 4.029 4.170 0.000 0.000 0.248 194 I C 2.687 178.727 176.117 -0.128 0.000 1.111 194 I CA 1.289 62.536 61.300 -0.088 0.000 1.382 194 I CB -0.678 37.311 38.000 -0.018 0.000 1.060 194 I HN 0.224 nan 8.210 nan 0.000 0.418 195 K N 0.839 121.164 120.400 -0.124 0.000 2.026 195 K HA -0.157 4.163 4.320 0.000 0.000 0.208 195 K C 2.239 178.440 176.600 -0.665 0.000 1.048 195 K CA 1.592 57.747 56.287 -0.220 0.000 0.929 195 K CB -0.194 32.310 32.500 0.007 0.000 0.713 195 K HN 0.286 nan 8.250 nan 0.000 0.439 196 A N 1.512 123.824 122.820 -0.846 0.000 1.892 196 A HA -0.199 4.121 4.320 0.000 0.000 0.218 196 A C 2.134 179.396 177.584 -0.537 0.000 1.188 196 A CA 1.376 52.774 52.037 -1.065 0.000 0.631 196 A CB -0.605 18.137 19.000 -0.431 0.000 0.822 196 A HN 0.207 nan 8.150 nan 0.000 0.447 197 L N -0.368 120.665 121.223 -0.317 0.000 2.017 197 L HA -0.128 4.212 4.340 0.000 0.000 0.208 197 L C 2.354 179.122 176.870 -0.171 0.000 1.073 197 L CA 2.211 56.934 54.840 -0.194 0.000 0.745 197 L CB -0.479 41.497 42.059 -0.138 0.000 0.894 197 L HN 0.348 nan 8.230 nan 0.000 0.432 198 K N -1.079 119.216 120.400 -0.175 0.000 2.063 198 K HA -0.211 4.109 4.320 0.000 0.000 0.208 198 K C 2.283 178.814 176.600 -0.115 0.000 1.048 198 K CA 1.566 57.783 56.287 -0.117 0.000 0.928 198 K CB -0.435 32.012 32.500 -0.088 0.000 0.713 198 K HN 0.447 nan 8.250 nan 0.000 0.442 199 S N 0.946 116.528 115.700 -0.196 0.000 2.407 199 S HA -0.211 4.259 4.470 0.000 0.000 0.235 199 S C 1.908 176.476 174.600 -0.053 0.000 1.036 199 S CA 2.175 60.307 58.200 -0.114 0.000 1.013 199 S CB -0.345 62.734 63.200 -0.201 0.000 0.820 199 S HN 0.411 nan 8.310 nan 0.000 0.476 200 S N 0.172 115.824 115.700 -0.080 0.000 2.528 200 S HA 0.300 4.770 4.470 0.000 0.000 0.219 200 S C 0.582 175.166 174.600 -0.028 0.000 0.985 200 S CA -0.450 57.724 58.200 -0.043 0.000 0.914 200 S CB -0.589 62.578 63.200 -0.056 0.000 0.776 200 S HN 0.499 nan 8.310 nan 0.000 0.526 201 L N 2.677 123.881 121.223 -0.031 0.000 2.439 201 L HA 0.409 4.749 4.340 0.000 0.000 0.261 201 L C 0.587 177.452 176.870 -0.008 0.000 1.153 201 L CA -0.568 54.260 54.840 -0.020 0.000 0.808 201 L CB 0.424 42.469 42.059 -0.022 0.000 1.126 201 L HN 0.329 nan 8.230 nan 0.000 0.460 202 E N 1.974 122.172 120.200 -0.004 0.000 2.191 202 E HA 0.158 4.508 4.350 0.000 0.000 0.278 202 E C -0.593 176.009 176.600 0.002 0.000 0.972 202 E CA -0.821 55.580 56.400 0.002 0.000 0.804 202 E CB 1.627 31.329 29.700 0.003 0.000 1.110 202 E HN 0.506 nan 8.360 nan 0.000 0.394 203 E N 2.369 122.573 120.200 0.006 0.000 3.730 203 E HA -0.185 4.165 4.350 0.000 0.000 0.210 203 E C 0.527 177.130 176.600 0.005 0.000 2.009 203 E CA 1.240 57.644 56.400 0.006 0.000 0.925 203 E CB -1.504 28.199 29.700 0.006 0.000 0.994 203 E HN 1.037 nan 8.360 nan 0.000 0.339 204 G N 3.617 112.420 108.800 0.006 0.000 2.451 204 G HA2 -0.371 3.589 3.960 0.000 0.000 0.296 204 G HA3 -0.371 3.589 3.960 0.000 0.000 0.296 204 G C 0.172 175.073 174.900 0.002 0.000 0.922 204 G CA 0.901 46.004 45.100 0.005 0.000 1.074 204 G HN 0.650 nan 8.290 nan 0.000 0.509 205 E N -0.360 119.839 120.200 -0.000 0.000 2.266 205 E HA 0.408 4.759 4.350 0.000 0.000 0.277 205 E C 0.370 176.967 176.600 -0.004 0.000 1.018 205 E CA -0.815 55.583 56.400 -0.003 0.000 0.840 205 E CB 0.634 30.331 29.700 -0.005 0.000 1.082 205 E HN 0.253 nan 8.360 nan 0.000 0.395 206 E N 2.400 122.598 120.200 -0.004 0.000 2.413 206 E HA 0.088 4.438 4.350 0.000 0.000 0.263 206 E C -1.104 175.492 176.600 -0.007 0.000 1.015 206 E CA -0.083 56.315 56.400 -0.003 0.000 0.916 206 E CB 0.574 30.273 29.700 -0.001 0.000 0.947 206 E HN 0.315 nan 8.360 nan 0.000 0.440 207 L N 4.576 125.795 121.223 -0.007 0.000 2.301 207 L HA 0.332 4.672 4.340 0.000 0.000 0.278 207 L C -0.509 176.359 176.870 -0.004 0.000 1.022 207 L CA -0.203 54.631 54.840 -0.011 0.000 0.854 207 L CB 0.432 42.481 42.059 -0.017 0.000 1.226 207 L HN 0.380 nan 8.230 nan 0.000 0.429 208 K N 3.039 123.436 120.400 -0.005 0.000 2.149 208 K HA 0.466 4.787 4.320 0.000 0.000 0.245 208 K C 0.181 176.782 176.600 0.001 0.000 1.024 208 K CA -0.141 56.147 56.287 0.001 0.000 0.899 208 K CB 0.677 33.176 32.500 -0.001 0.000 1.038 208 K HN 0.744 nan 8.250 nan 0.000 0.496 209 A N 3.527 126.352 122.820 0.010 0.000 2.550 209 A HA 0.046 4.366 4.320 0.000 0.000 0.263 209 A C -1.856 175.726 177.584 -0.003 0.000 1.065 209 A CA -0.586 51.460 52.037 0.015 0.000 0.786 209 A CB -0.844 18.171 19.000 0.025 0.000 0.985 209 A HN 0.347 nan 8.150 nan 0.000 0.518 210 P HA 0.307 nan 4.420 nan 0.000 0.282 210 P C -0.521 176.753 177.300 -0.043 0.000 1.287 210 P CA -0.501 62.575 63.100 -0.040 0.000 0.792 210 P CB 0.722 32.384 31.700 -0.064 0.000 1.163 211 E N -0.095 120.068 120.200 -0.062 0.000 2.231 211 E HA 0.577 4.927 4.350 0.000 0.000 0.277 211 E C -0.416 176.103 176.600 -0.134 0.000 0.999 211 E CA -0.550 55.809 56.400 -0.070 0.000 0.827 211 E CB 0.955 30.618 29.700 -0.062 0.000 1.101 211 E HN 0.330 nan 8.360 nan 0.000 0.393 212 I N 1.403 121.862 120.570 -0.184 0.000 2.619 212 I HA 0.577 4.747 4.170 0.000 0.000 0.292 212 I C -0.885 175.035 176.117 -0.328 0.000 1.100 212 I CA -0.802 60.269 61.300 -0.382 0.000 1.043 212 I CB 2.065 39.593 38.000 -0.786 0.000 1.239 212 I HN 0.542 nan 8.210 nan 0.000 0.420 213 A N 3.948 126.644 122.820 -0.207 0.000 2.449 213 A HA 0.903 5.223 4.320 0.000 0.000 0.302 213 A C -0.708 176.967 177.584 0.151 0.000 1.048 213 A CA -0.492 51.572 52.037 0.045 0.000 0.708 213 A CB 1.914 20.981 19.000 0.111 0.000 1.274 213 A HN 0.714 nan 8.150 nan 0.000 0.410 214 S N 1.201 117.059 115.700 0.264 0.000 2.588 214 S HA 0.857 5.327 4.470 0.000 0.000 0.275 214 S C -0.922 173.637 174.600 -0.068 0.000 1.130 214 S CA -0.560 57.750 58.200 0.184 0.000 0.855 214 S CB 1.472 64.844 63.200 0.287 0.000 1.116 214 S HN 1.485 nan 8.310 nan 0.000 0.472 215 I N 1.829 122.247 120.570 -0.253 0.000 2.752 215 I HA 0.637 4.807 4.170 0.000 0.000 0.295 215 I C -1.121 174.894 176.117 -0.171 0.000 1.219 215 I CA -0.257 60.819 61.300 -0.373 0.000 1.030 215 I CB 2.333 39.792 38.000 -0.902 0.000 1.259 215 I HN 1.089 nan 8.210 nan 0.000 0.423 216 T N 3.476 117.989 114.554 -0.069 0.000 2.887 216 T HA 0.599 4.949 4.350 0.000 0.000 0.288 216 T C -0.261 174.413 174.700 -0.043 0.000 1.021 216 T CA -0.725 61.347 62.100 -0.047 0.000 1.000 216 T CB 1.676 70.596 68.868 0.087 0.000 1.034 216 T HN 0.300 nan 8.240 nan 0.000 0.467 217 V N 2.368 122.246 119.914 -0.059 0.000 2.814 217 V HA 0.349 4.469 4.120 0.000 0.000 0.307 217 V C 1.972 178.062 176.094 -0.007 0.000 1.089 217 V CA 1.619 63.895 62.300 -0.040 0.000 1.212 217 V CB -0.031 31.765 31.823 -0.045 0.000 0.912 217 V HN 1.557 nan 8.190 nan 0.000 0.497 218 G N 3.218 112.014 108.800 -0.008 0.000 2.267 218 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 218 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 218 G C 0.223 175.161 174.900 0.065 0.000 0.998 218 G CA 0.390 45.498 45.100 0.013 0.000 0.620 218 G HN 0.658 nan 8.290 nan 0.000 0.529 219 N N -0.090 118.661 118.700 0.085 0.000 2.592 219 N HA 0.647 5.387 4.740 0.000 0.000 0.292 219 N C 0.103 175.734 175.510 0.201 0.000 1.260 219 N CA -0.510 52.612 53.050 0.121 0.000 0.910 219 N CB 0.890 39.419 38.487 0.070 0.000 1.257 219 N HN 0.332 nan 8.380 nan 0.000 0.569 220 K N -0.253 120.221 120.400 0.123 0.000 2.132 220 K HA 0.319 4.639 4.320 0.000 0.000 0.241 220 K C -0.551 176.064 176.600 0.026 0.000 1.000 220 K CA -0.495 55.808 56.287 0.027 0.000 0.911 220 K CB 0.680 33.144 32.500 -0.060 0.000 1.093 220 K HN 0.372 nan 8.250 nan 0.000 0.460 221 Y N 1.513 121.805 120.300 -0.015 0.000 2.578 221 Y HA -0.029 4.521 4.550 0.000 0.000 0.339 221 Y C 0.440 176.367 175.900 0.044 0.000 1.231 221 Y CA 0.527 58.645 58.100 0.031 0.000 1.461 221 Y CB 0.620 39.083 38.460 0.006 0.000 1.323 221 Y HN 0.420 nan 8.280 nan 0.000 0.590 222 R N 3.872 124.544 120.500 0.288 0.000 2.575 222 R HA 0.555 4.895 4.340 0.000 0.000 0.293 222 R C -2.039 174.443 176.300 0.304 0.000 0.983 222 R CA -0.886 55.354 56.100 0.234 0.000 0.887 222 R CB 1.254 31.658 30.300 0.172 0.000 1.184 222 R HN 0.362 nan 8.270 nan 0.000 0.445 223 I N 3.597 124.302 120.570 0.225 0.000 2.315 223 I HA 0.232 4.402 4.170 0.000 0.000 0.291 223 I C -0.168 176.119 176.117 0.283 0.000 1.006 223 I CA -1.238 60.190 61.300 0.213 0.000 1.265 223 I CB 0.074 38.137 38.000 0.105 0.000 1.387 223 I HN 0.550 nan 8.210 nan 0.000 0.475 224 Y N 5.023 125.345 120.300 0.036 0.000 2.511 224 Y HA 0.059 4.609 4.550 0.000 0.000 0.332 224 Y C 1.139 177.055 175.900 0.027 0.000 1.177 224 Y CA -0.717 57.401 58.100 0.031 0.000 1.422 224 Y CB 0.064 38.530 38.460 0.011 0.000 1.271 224 Y HN 0.551 nan 8.280 nan 0.000 0.550 225 D N 2.686 123.178 120.400 0.153 0.000 2.294 225 D HA 0.010 4.650 4.640 0.000 0.000 0.250 225 D C 0.841 177.204 176.300 0.105 0.000 1.058 225 D CA -0.537 53.522 54.000 0.097 0.000 0.950 225 D CB 1.121 41.955 40.800 0.056 0.000 1.158 225 D HN 0.600 nan 8.370 nan 0.000 0.453 226 Q N 0.858 120.704 119.800 0.077 0.000 2.364 226 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 226 Q C 0.861 176.909 176.000 0.080 0.000 0.977 226 Q CA 1.340 57.190 55.803 0.077 0.000 0.885 226 Q CB -0.148 28.620 28.738 0.050 0.000 0.941 226 Q HN 0.633 nan 8.270 nan 0.000 0.464 227 E N 1.033 121.273 120.200 0.066 0.000 2.046 227 E HA -0.175 4.175 4.350 0.000 0.000 0.190 227 E C 1.843 178.488 176.600 0.075 0.000 0.982 227 E CA 1.119 57.552 56.400 0.054 0.000 0.800 227 E CB -0.040 29.679 29.700 0.032 0.000 0.756 227 E HN 0.575 nan 8.360 nan 0.000 0.449 228 E N 0.822 121.074 120.200 0.087 0.000 2.153 228 E HA -0.149 4.201 4.350 0.000 0.000 0.194 228 E C 2.070 178.849 176.600 0.297 0.000 0.988 228 E CA 0.789 57.262 56.400 0.121 0.000 0.811 228 E CB 0.251 29.969 29.700 0.030 0.000 0.746 228 E HN 0.012 nan 8.360 nan 0.000 0.466 229 V N 0.879 120.967 119.914 0.289 0.000 2.515 229 V HA -0.197 3.923 4.120 0.000 0.000 0.250 229 V C 2.300 178.598 176.094 0.339 0.000 1.058 229 V CA 1.750 64.253 62.300 0.338 0.000 1.064 229 V CB -0.388 31.544 31.823 0.181 0.000 0.675 229 V HN 0.159 nan 8.190 nan 0.000 0.461 230 K N 0.642 121.165 120.400 0.204 0.000 2.097 230 K HA -0.140 4.181 4.320 0.000 0.000 0.206 230 K C 1.951 178.620 176.600 0.115 0.000 1.049 230 K CA 1.242 57.608 56.287 0.132 0.000 0.933 230 K CB -0.174 32.369 32.500 0.072 0.000 0.717 230 K HN 0.354 nan 8.250 nan 0.000 0.442 231 K N -0.646 119.799 120.400 0.076 0.000 2.585 231 K HA -0.111 4.209 4.320 0.000 0.000 0.194 231 K C 0.572 176.996 176.600 -0.293 0.000 1.037 231 K CA 0.736 56.950 56.287 -0.123 0.000 0.964 231 K CB 0.006 32.366 32.500 -0.232 0.000 0.787 231 K HN 0.153 nan 8.250 nan 0.000 0.488 232 F N -0.096 119.871 119.950 0.029 0.000 2.704 232 F HA 0.188 4.715 4.527 0.000 0.000 0.304 232 F C 0.810 176.616 175.800 0.011 0.000 1.094 232 F CA -0.418 57.596 58.000 0.023 0.000 1.275 232 F CB 0.159 39.179 39.000 0.035 0.000 1.073 232 F HN -0.173 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.320 121.223 0.161 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.090 0.000 0.813 233 L CB 0.000 42.100 42.059 0.069 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502