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 3h6s_1_D DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSXWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPGKE KALMKAVATV GPISVAMDAG HSSFQFYKSG DATA SEQUENCE IYFEPDcSSK NLDHGVLVVG YGFEGANSDN SKYWLVKNSW GPEWGSNGYV DATA SEQUENCE KIAKDKNNHc GIATAASYPN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.924 176.870 0.090 0.000 1.165 1 L CA 0.000 54.890 54.840 0.083 0.000 0.813 1 L CB 0.000 42.119 42.059 0.100 0.000 0.961 2 P HA 0.242 nan 4.420 nan 0.000 0.272 2 P C -0.155 177.240 177.300 0.159 0.000 1.223 2 P CA -0.495 62.650 63.100 0.075 0.000 0.784 2 P CB 0.651 32.349 31.700 -0.004 0.000 0.923 3 K N -0.264 120.209 120.400 0.122 0.000 2.432 3 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 3 K C 0.144 176.921 176.600 0.295 0.000 1.038 3 K CA 0.522 56.926 56.287 0.194 0.000 0.986 3 K CB 0.111 32.682 32.500 0.118 0.000 0.782 3 K HN 0.274 nan 8.250 nan 0.000 0.485 4 S N 0.380 116.098 115.700 0.031 0.000 2.543 4 S HA 0.442 4.912 4.470 -0.000 0.000 0.271 4 S C -1.125 173.147 174.600 -0.546 0.000 1.148 4 S CA -0.776 57.256 58.200 -0.280 0.000 0.914 4 S CB 2.548 65.638 63.200 -0.184 0.000 1.096 4 S HN -0.098 nan 8.310 nan 0.000 0.471 5 V N 2.249 121.638 119.914 -0.875 0.000 2.841 5 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 5 V C -1.466 174.254 176.094 -0.624 0.000 1.090 5 V CA -0.634 61.178 62.300 -0.812 0.000 0.930 5 V CB 2.281 33.537 31.823 -0.946 0.000 1.014 5 V HN 0.903 nan 8.190 nan 0.000 0.425 6 D N 2.030 122.063 120.400 -0.611 0.000 2.337 6 D HA 0.230 4.869 4.640 -0.000 0.000 0.238 6 D C 0.142 176.217 176.300 -0.374 0.000 1.331 6 D CA -0.441 53.340 54.000 -0.365 0.000 0.967 6 D CB 0.669 41.336 40.800 -0.222 0.000 1.382 6 D HN 0.478 nan 8.370 nan 0.000 0.549 7 W N 2.119 123.335 121.300 -0.141 0.000 2.424 7 W HA -0.032 4.628 4.660 -0.000 0.000 0.264 7 W C 2.166 178.641 176.519 -0.073 0.000 1.229 7 W CA 0.115 57.342 57.345 -0.196 0.000 1.208 7 W CB 0.083 29.378 29.460 -0.274 0.000 1.127 7 W HN 0.260 nan 8.180 nan 0.000 0.588 8 R N 0.737 121.305 120.500 0.114 0.000 2.081 8 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 8 R C 1.842 178.160 176.300 0.031 0.000 1.131 8 R CA 1.197 57.339 56.100 0.069 0.000 0.960 8 R CB -0.389 29.898 30.300 -0.020 0.000 0.856 8 R HN 0.172 nan 8.270 nan 0.000 0.436 9 K N 0.681 121.071 120.400 -0.017 0.000 2.574 9 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 9 K C 0.874 177.497 176.600 0.037 0.000 1.035 9 K CA 0.724 56.999 56.287 -0.020 0.000 0.982 9 K CB 0.212 32.669 32.500 -0.071 0.000 0.795 9 K HN 0.154 nan 8.250 nan 0.000 0.491 10 K N -0.340 120.134 120.400 0.123 0.000 2.438 10 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 10 K C 0.710 177.455 176.600 0.242 0.000 1.033 10 K CA 0.393 56.844 56.287 0.275 0.000 1.089 10 K CB 1.356 34.152 32.500 0.494 0.000 0.857 10 K HN 0.263 nan 8.250 nan 0.000 0.522 11 G N 1.427 110.239 108.800 0.021 0.000 2.162 11 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 11 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 11 G C 0.433 174.823 174.900 -0.851 0.000 0.976 11 G CA 0.161 45.063 45.100 -0.331 0.000 0.655 11 G HN 0.334 nan 8.290 nan 0.000 0.533 12 Y N -0.136 119.827 120.300 -0.562 0.000 2.583 12 Y HA 0.353 4.902 4.550 -0.000 0.000 0.293 12 Y C 1.370 177.149 175.900 -0.202 0.000 1.157 12 Y CA 0.888 58.731 58.100 -0.428 0.000 1.315 12 Y CB 0.559 39.015 38.460 -0.006 0.000 1.021 12 Y HN 0.231 nan 8.280 nan 0.000 0.536 13 V N 0.291 120.210 119.914 0.007 0.000 2.483 13 V HA 0.268 4.388 4.120 -0.000 0.000 0.297 13 V C 0.277 176.399 176.094 0.046 0.000 1.027 13 V CA -1.278 61.065 62.300 0.071 0.000 0.855 13 V CB 1.194 33.118 31.823 0.168 0.000 0.995 13 V HN 0.184 nan 8.190 nan 0.000 0.424 14 T N 3.776 118.359 114.554 0.048 0.000 2.701 14 T HA 0.389 4.739 4.350 -0.000 0.000 0.303 14 T C -2.258 172.492 174.700 0.083 0.000 1.030 14 T CA -0.941 61.188 62.100 0.049 0.000 1.010 14 T CB 0.599 69.493 68.868 0.042 0.000 1.007 14 T HN 0.486 nan 8.240 nan 0.000 0.532 15 P HA 0.326 nan 4.420 nan 0.000 0.274 15 P C -0.642 176.712 177.300 0.089 0.000 1.256 15 P CA -0.798 62.363 63.100 0.101 0.000 0.795 15 P CB 0.281 32.030 31.700 0.082 0.000 1.038 16 V N 1.754 121.725 119.914 0.096 0.000 2.529 16 V HA 0.000 4.120 4.120 -0.000 0.000 0.292 16 V C 0.846 176.955 176.094 0.026 0.000 1.028 16 V CA 0.629 62.947 62.300 0.030 0.000 1.074 16 V CB -0.721 31.119 31.823 0.028 0.000 0.958 16 V HN 0.475 nan 8.190 nan 0.000 0.481 17 K N 3.679 124.077 120.400 -0.004 0.000 2.419 17 K HA 0.495 4.815 4.320 -0.000 0.000 0.246 17 K C -0.196 176.319 176.600 -0.141 0.000 1.037 17 K CA -0.966 55.324 56.287 0.005 0.000 0.982 17 K CB 0.631 33.243 32.500 0.187 0.000 1.283 17 K HN 0.563 nan 8.250 nan 0.000 0.500 18 N N 1.155 119.750 118.700 -0.175 0.000 2.519 18 N HA -0.009 4.730 4.740 -0.000 0.000 0.291 18 N C -0.023 175.315 175.510 -0.286 0.000 1.107 18 N CA -0.225 52.695 53.050 -0.217 0.000 0.904 18 N CB 1.597 40.070 38.487 -0.023 0.000 1.500 18 N HN 0.699 nan 8.380 nan 0.000 0.510 19 Q N 2.487 121.948 119.800 -0.565 0.000 2.291 19 Q HA -0.029 4.311 4.340 -0.000 0.000 0.205 19 Q C -0.080 176.031 176.000 0.185 0.000 0.970 19 Q CA 0.741 56.337 55.803 -0.344 0.000 0.876 19 Q CB 0.071 28.529 28.738 -0.468 0.000 0.935 19 Q HN 0.514 nan 8.270 nan 0.000 0.455 20 K N 0.024 120.456 120.400 0.053 0.000 1.898 20 K HA -0.272 4.048 4.320 -0.000 0.000 0.256 20 K C 0.136 176.740 176.600 0.006 0.000 1.652 20 K CA 1.815 58.126 56.287 0.041 0.000 0.589 20 K CB -1.269 31.288 32.500 0.095 0.000 0.785 20 K HN 0.508 nan 8.250 nan 0.000 0.824 21 Q N 0.444 120.243 119.800 -0.001 0.000 2.600 21 Q HA 0.221 4.561 4.340 -0.000 0.000 0.276 21 Q C 0.074 176.076 176.000 0.003 0.000 1.006 21 Q CA -0.122 55.669 55.803 -0.021 0.000 0.942 21 Q CB -0.281 28.439 28.738 -0.030 0.000 1.383 21 Q HN 0.353 nan 8.270 nan 0.000 0.414 22 c N -1.325 117.303 118.600 0.047 0.000 2.701 22 c HA 0.590 5.160 4.570 -0.000 0.000 0.336 22 c C 0.962 175.116 174.090 0.108 0.000 1.123 22 c CA -0.593 55.788 56.329 0.085 0.000 1.326 22 c CB 1.114 43.704 42.510 0.132 0.000 1.833 22 c HN 0.629 nan 8.230 nan 0.000 0.473 23 G N 4.486 113.350 108.800 0.106 0.000 3.455 23 G HA2 0.403 4.363 3.960 -0.000 0.000 0.250 23 G HA3 0.403 4.363 3.960 -0.000 0.000 0.250 23 G C 0.456 175.481 174.900 0.209 0.000 1.071 23 G CA 0.562 45.739 45.100 0.129 0.000 1.812 23 G HN 1.188 nan 8.290 nan 0.000 0.643 27 A N 1.395 123.509 122.820 -1.176 0.000 1.898 27 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 27 A C 1.760 178.965 177.584 -0.632 0.000 1.183 27 A CA 1.734 53.108 52.037 -1.105 0.000 0.622 27 A CB -1.192 16.944 19.000 -1.441 0.000 0.824 27 A HN 0.118 nan 8.150 nan 0.000 0.444 28 F N 0.217 119.868 119.950 -0.499 0.000 2.134 28 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 28 F C 2.994 178.649 175.800 -0.242 0.000 1.097 28 F CA 1.669 59.460 58.000 -0.349 0.000 1.264 28 F CB -0.393 38.403 39.000 -0.341 0.000 1.001 28 F HN 0.263 nan 8.300 nan 0.000 0.479 29 S N -0.118 115.548 115.700 -0.057 0.000 2.348 29 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 29 S C 2.315 176.913 174.600 -0.003 0.000 1.033 29 S CA 1.290 59.454 58.200 -0.060 0.000 1.010 29 S CB -0.628 62.514 63.200 -0.097 0.000 0.891 29 S HN 0.308 nan 8.310 nan 0.000 0.442 30 A N 0.133 122.907 122.820 -0.078 0.000 1.877 30 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 30 A C 2.430 180.113 177.584 0.166 0.000 1.186 30 A CA 2.331 54.350 52.037 -0.029 0.000 0.620 30 A CB -1.661 17.137 19.000 -0.336 0.000 0.822 30 A HN 0.561 nan 8.150 nan 0.000 0.443 31 T N -0.568 113.968 114.554 -0.031 0.000 2.788 31 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 31 T C 1.849 176.559 174.700 0.017 0.000 1.044 31 T CA 1.671 63.743 62.100 -0.047 0.000 1.139 31 T CB -0.496 68.230 68.868 -0.236 0.000 0.867 31 T HN 0.593 nan 8.240 nan 0.000 0.454 32 G N 0.388 109.201 108.800 0.022 0.000 2.408 32 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.217 32 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.217 32 G C 1.736 176.686 174.900 0.083 0.000 1.150 32 G CA 0.910 46.039 45.100 0.049 0.000 0.776 32 G HN 0.578 nan 8.290 nan 0.000 0.542 33 A N 0.086 122.991 122.820 0.140 0.000 1.930 33 A HA 0.229 4.549 4.320 -0.000 0.000 0.215 33 A C 2.272 179.898 177.584 0.070 0.000 1.176 33 A CA 1.251 53.363 52.037 0.124 0.000 0.632 33 A CB -0.313 18.828 19.000 0.236 0.000 0.819 33 A HN 0.339 nan 8.150 nan 0.000 0.445 34 L N 0.342 121.643 121.223 0.130 0.000 2.093 34 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 34 L C 2.153 179.062 176.870 0.064 0.000 1.085 34 L CA 2.125 57.014 54.840 0.083 0.000 0.755 34 L CB -0.680 41.469 42.059 0.150 0.000 0.904 34 L HN 0.516 nan 8.230 nan 0.000 0.435 35 E N -0.902 119.339 120.200 0.068 0.000 2.085 35 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 35 E C 2.067 178.721 176.600 0.089 0.000 0.994 35 E CA 1.080 57.521 56.400 0.067 0.000 0.801 35 E CB -0.533 29.199 29.700 0.052 0.000 0.743 35 E HN 0.635 nan 8.360 nan 0.000 0.453 36 G N 0.652 109.509 108.800 0.095 0.000 2.422 36 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.218 36 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.218 36 G C 1.551 176.534 174.900 0.139 0.000 1.140 36 G CA 0.307 45.507 45.100 0.168 0.000 0.775 36 G HN 0.057 nan 8.290 nan 0.000 0.545 37 Q N -0.349 119.481 119.800 0.051 0.000 2.137 37 Q HA 0.132 4.472 4.340 -0.000 0.000 0.198 37 Q C 2.691 178.686 176.000 -0.008 0.000 0.960 37 Q CA 0.460 56.269 55.803 0.011 0.000 0.847 37 Q CB -0.323 28.401 28.738 -0.024 0.000 0.915 37 Q HN 0.325 nan 8.270 nan 0.000 0.448 38 M N -0.304 119.304 119.600 0.014 0.000 2.159 38 M HA -0.117 4.362 4.480 -0.000 0.000 0.263 38 M C 2.029 178.307 176.300 -0.037 0.000 1.063 38 M CA 1.081 56.380 55.300 -0.001 0.000 1.110 38 M CB -1.110 31.509 32.600 0.031 0.000 1.374 38 M HN 0.142 nan 8.290 nan 0.000 0.411 39 F N 0.992 120.846 119.950 -0.160 0.000 2.113 39 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 39 F C 2.671 178.265 175.800 -0.343 0.000 1.103 39 F CA 1.787 59.635 58.000 -0.252 0.000 1.248 39 F CB -0.356 38.445 39.000 -0.332 0.000 0.999 39 F HN 0.086 nan 8.300 nan 0.000 0.475 40 R N 0.898 121.169 120.500 -0.382 0.000 2.091 40 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 40 R C 2.407 178.546 176.300 -0.269 0.000 1.136 40 R CA 2.042 57.936 56.100 -0.342 0.000 0.959 40 R CB -0.468 29.808 30.300 -0.040 0.000 0.856 40 R HN 0.342 nan 8.270 nan 0.000 0.437 41 K N -0.360 119.926 120.400 -0.190 0.000 2.002 41 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 41 K C 1.687 178.179 176.600 -0.180 0.000 1.048 41 K CA 2.022 58.224 56.287 -0.142 0.000 0.930 41 K CB -0.070 32.378 32.500 -0.088 0.000 0.714 41 K HN 0.390 nan 8.250 nan 0.000 0.438 42 T N -3.749 110.673 114.554 -0.221 0.000 3.054 42 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 42 T C 1.177 175.702 174.700 -0.293 0.000 1.035 42 T CA 0.526 62.507 62.100 -0.198 0.000 0.941 42 T CB 0.686 69.481 68.868 -0.122 0.000 1.026 42 T HN 0.450 nan 8.240 nan 0.000 0.533 43 G N 1.215 109.674 108.800 -0.568 0.000 2.220 43 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.269 43 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.269 43 G C 0.004 174.587 174.900 -0.529 0.000 0.977 43 G CA 0.497 45.141 45.100 -0.760 0.000 0.634 43 G HN 0.686 nan 8.290 nan 0.000 0.539 44 K N -0.347 119.921 120.400 -0.221 0.000 2.156 44 K HA 0.719 5.039 4.320 -0.000 0.000 0.271 44 K C -0.325 176.469 176.600 0.323 0.000 0.995 44 K CA -0.762 55.577 56.287 0.087 0.000 0.890 44 K CB 1.527 34.048 32.500 0.035 0.000 1.073 44 K HN 0.157 nan 8.250 nan 0.000 0.454 45 L N 4.501 125.932 121.223 0.346 0.000 2.264 45 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 45 L C -1.446 175.488 176.870 0.106 0.000 1.039 45 L CA -0.398 54.561 54.840 0.199 0.000 0.829 45 L CB 0.945 43.016 42.059 0.020 0.000 1.211 45 L HN 0.340 nan 8.230 nan 0.000 0.427 46 V N 3.698 123.665 119.914 0.088 0.000 2.487 46 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 46 V C 0.227 176.348 176.094 0.046 0.000 1.028 46 V CA -0.687 61.650 62.300 0.062 0.000 0.860 46 V CB 1.754 33.612 31.823 0.059 0.000 0.991 46 V HN 0.748 nan 8.190 nan 0.000 0.427 47 S N 5.416 121.138 115.700 0.036 0.000 2.516 47 S HA 0.472 4.942 4.470 -0.000 0.000 0.282 47 S C -0.278 174.326 174.600 0.008 0.000 1.286 47 S CA -0.290 57.922 58.200 0.019 0.000 1.066 47 S CB -0.171 63.042 63.200 0.020 0.000 0.884 47 S HN 0.488 nan 8.310 nan 0.000 0.491 48 L N 3.605 124.816 121.223 -0.020 0.000 2.387 48 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 48 L C 0.686 177.492 176.870 -0.106 0.000 1.059 48 L CA -0.751 54.069 54.840 -0.034 0.000 0.801 48 L CB 1.312 43.358 42.059 -0.022 0.000 1.223 48 L HN 0.573 nan 8.230 nan 0.000 0.456 49 S N -0.040 115.597 115.700 -0.106 0.000 2.400 49 S HA 0.126 4.596 4.470 -0.000 0.000 0.295 49 S C 0.649 175.038 174.600 -0.351 0.000 1.113 49 S CA -0.580 57.497 58.200 -0.204 0.000 1.064 49 S CB 0.473 63.557 63.200 -0.193 0.000 0.990 49 S HN 0.604 nan 8.310 nan 0.000 0.502 50 E N 3.252 123.152 120.200 -0.500 0.000 2.204 50 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 50 E C 1.838 178.174 176.600 -0.439 0.000 0.989 50 E CA 0.806 56.797 56.400 -0.681 0.000 0.824 50 E CB -0.088 28.792 29.700 -1.367 0.000 0.756 50 E HN 0.678 nan 8.360 nan 0.000 0.477 51 Q N 0.630 120.263 119.800 -0.279 0.000 2.119 51 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 51 Q C 1.717 177.393 176.000 -0.540 0.000 0.972 51 Q CA 1.655 57.320 55.803 -0.230 0.000 0.847 51 Q CB -0.281 28.412 28.738 -0.074 0.000 0.903 51 Q HN 0.396 nan 8.270 nan 0.000 0.433 52 N N -1.112 117.040 118.700 -0.914 0.000 2.036 52 N HA -0.180 4.560 4.740 -0.000 0.000 0.195 52 N C 1.552 176.842 175.510 -0.368 0.000 1.037 52 N CA 1.402 53.985 53.050 -0.778 0.000 0.855 52 N CB -0.090 38.129 38.487 -0.446 0.000 1.033 52 N HN 0.250 nan 8.380 nan 0.000 0.423 53 L N 0.423 121.446 121.223 -0.333 0.000 2.046 53 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 53 L C 2.598 179.406 176.870 -0.104 0.000 1.077 53 L CA 1.005 55.680 54.840 -0.274 0.000 0.747 53 L CB -0.735 41.169 42.059 -0.258 0.000 0.896 53 L HN 0.273 nan 8.230 nan 0.000 0.432 54 V N -1.217 118.615 119.914 -0.136 0.000 2.379 54 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 54 V C 1.993 178.117 176.094 0.051 0.000 1.044 54 V CA 2.048 64.391 62.300 0.073 0.000 1.036 54 V CB -0.396 31.466 31.823 0.064 0.000 0.664 54 V HN 0.340 nan 8.190 nan 0.000 0.453 55 D N 0.357 120.753 120.400 -0.007 0.000 2.117 55 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 55 D C 2.016 178.318 176.300 0.004 0.000 0.982 55 D CA 2.085 56.111 54.000 0.044 0.000 0.828 55 D CB -0.438 40.457 40.800 0.158 0.000 0.967 55 D HN 0.659 nan 8.370 nan 0.000 0.464 56 c N 0.326 118.863 118.600 -0.106 0.000 2.912 56 c HA 0.159 4.729 4.570 -0.000 0.000 0.274 56 c C 2.095 175.967 174.090 -0.364 0.000 1.248 56 c CA -0.035 56.196 56.329 -0.165 0.000 1.694 56 c CB -0.787 41.676 42.510 -0.077 0.000 2.024 56 c HN 0.265 nan 8.230 nan 0.000 0.605 57 S N 0.489 115.894 115.700 -0.491 0.000 2.660 57 S HA 0.127 4.597 4.470 -0.000 0.000 0.227 57 S C 1.342 175.861 174.600 -0.135 0.000 0.948 57 S CA -0.146 57.815 58.200 -0.398 0.000 0.948 57 S CB -0.554 62.403 63.200 -0.405 0.000 0.779 57 S HN 0.587 nan 8.310 nan 0.000 0.487 58 R N 1.705 122.154 120.500 -0.085 0.000 2.081 58 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 58 R C -0.819 175.465 176.300 -0.027 0.000 1.131 58 R CA 1.609 57.676 56.100 -0.055 0.000 0.960 58 R CB -1.478 28.805 30.300 -0.028 0.000 0.856 58 R HN 0.414 nan 8.270 nan 0.000 0.436 59 P HA -0.134 nan 4.420 nan 0.000 0.216 59 P C 0.617 177.930 177.300 0.022 0.000 1.150 59 P CA 1.181 64.297 63.100 0.027 0.000 0.837 59 P CB 0.125 31.862 31.700 0.061 0.000 0.786 60 Q N -1.511 118.312 119.800 0.039 0.000 2.515 60 Q HA 0.209 4.549 4.340 -0.000 0.000 0.212 60 Q C 1.301 177.282 176.000 -0.032 0.000 0.970 60 Q CA 1.105 56.925 55.803 0.028 0.000 0.941 60 Q CB -0.717 28.075 28.738 0.089 0.000 0.998 60 Q HN 0.265 nan 8.270 nan 0.000 0.518 61 G N -0.627 108.140 108.800 -0.055 0.000 2.148 61 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.203 61 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.203 61 G C -0.218 174.599 174.900 -0.137 0.000 0.993 61 G CA -0.378 44.675 45.100 -0.078 0.000 0.661 61 G HN 0.214 nan 8.290 nan 0.000 0.518 62 N N 0.021 118.585 118.700 -0.228 0.000 2.477 62 N HA 0.608 5.348 4.740 -0.000 0.000 0.284 62 N C 0.359 175.686 175.510 -0.304 0.000 1.182 62 N CA -0.318 52.459 53.050 -0.454 0.000 0.949 62 N CB 1.007 39.008 38.487 -0.809 0.000 1.204 62 N HN 0.098 nan 8.380 nan 0.000 0.526 63 Q N 0.418 120.016 119.800 -0.337 0.000 2.217 63 Q HA 0.259 4.598 4.340 -0.000 0.000 0.340 63 Q C 0.812 176.821 176.000 0.015 0.000 0.893 63 Q CA -0.453 55.273 55.803 -0.128 0.000 1.142 63 Q CB 0.416 29.083 28.738 -0.119 0.000 1.288 63 Q HN 0.927 nan 8.270 nan 0.000 0.426 64 G N 1.128 110.031 108.800 0.170 0.000 2.685 64 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.329 64 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.329 64 G C 1.081 176.228 174.900 0.411 0.000 1.271 64 G CA 0.695 46.023 45.100 0.380 0.000 1.003 64 G HN 0.498 nan 8.290 nan 0.000 0.549 65 c N 0.873 119.607 118.600 0.224 0.000 2.449 65 c HA 0.105 4.675 4.570 -0.000 0.000 0.283 65 c C 2.454 176.635 174.090 0.151 0.000 1.453 65 c CA 1.276 57.712 56.329 0.179 0.000 1.779 65 c CB -1.780 40.789 42.510 0.099 0.000 1.779 65 c HN 0.618 nan 8.230 nan 0.000 0.546 66 N N -0.086 118.687 118.700 0.122 0.000 2.336 66 N HA 0.344 5.084 4.740 -0.000 0.000 0.189 66 N C 0.517 176.034 175.510 0.011 0.000 1.113 66 N CA 0.637 53.718 53.050 0.051 0.000 0.858 66 N CB 0.286 38.780 38.487 0.012 0.000 0.970 66 N HN 0.571 nan 8.380 nan 0.000 0.471 67 G N -1.558 107.281 108.800 0.065 0.000 2.406 67 G HA2 0.370 4.330 3.960 -0.000 0.000 0.680 67 G HA3 0.370 4.330 3.960 -0.000 0.000 0.680 67 G C -0.613 173.895 174.900 -0.653 0.000 1.338 67 G CA -0.730 44.293 45.100 -0.128 0.000 0.941 67 G HN 0.387 nan 8.290 nan 0.000 0.633 68 G N -1.345 106.793 108.800 -1.104 0.000 2.428 68 G HA2 0.759 4.719 3.960 -0.000 0.000 0.304 68 G HA3 0.759 4.719 3.960 -0.000 0.000 0.304 68 G C -1.825 172.464 174.900 -1.019 0.000 1.303 68 G CA -0.499 43.706 45.100 -1.491 0.000 0.825 68 G HN 1.168 nan 8.290 nan 0.000 0.484 69 F N -0.170 119.386 119.950 -0.657 0.000 2.556 69 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 69 F C 1.287 176.920 175.800 -0.278 0.000 1.106 69 F CA -0.826 56.976 58.000 -0.330 0.000 0.911 69 F CB 2.455 41.279 39.000 -0.294 0.000 1.190 69 F HN 0.336 nan 8.300 nan 0.000 0.448 70 M N 1.712 121.288 119.600 -0.039 0.000 2.108 70 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 70 M C 2.216 178.021 176.300 -0.825 0.000 1.066 70 M CA 2.027 57.092 55.300 -0.391 0.000 1.107 70 M CB -0.564 31.833 32.600 -0.339 0.000 1.356 70 M HN 0.797 nan 8.290 nan 0.000 0.406 71 A N -0.269 122.205 122.820 -0.577 0.000 1.933 71 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 71 A C 2.274 179.434 177.584 -0.706 0.000 1.175 71 A CA 1.544 53.032 52.037 -0.916 0.000 0.628 71 A CB -0.535 17.888 19.000 -0.961 0.000 0.814 71 A HN 0.463 nan 8.150 nan 0.000 0.444 72 R N -0.653 119.616 120.500 -0.384 0.000 2.115 72 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 72 R C 2.475 178.720 176.300 -0.091 0.000 1.100 72 R CA 0.979 56.962 56.100 -0.195 0.000 0.980 72 R CB -0.381 29.817 30.300 -0.169 0.000 0.875 72 R HN 0.518 nan 8.270 nan 0.000 0.445 73 A N 1.050 123.785 122.820 -0.142 0.000 1.858 73 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 73 A C 1.778 179.400 177.584 0.064 0.000 1.190 73 A CA 1.250 53.290 52.037 0.004 0.000 0.617 73 A CB -0.625 18.361 19.000 -0.024 0.000 0.827 73 A HN 0.177 nan 8.150 nan 0.000 0.443 74 F N 0.055 120.020 119.950 0.026 0.000 2.202 74 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 74 F C 2.475 178.363 175.800 0.146 0.000 1.082 74 F CA 1.414 59.457 58.000 0.072 0.000 1.313 74 F CB -1.002 38.031 39.000 0.055 0.000 1.024 74 F HN 0.321 nan 8.300 nan 0.000 0.495 75 Q N -0.168 119.800 119.800 0.280 0.000 2.016 75 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 75 Q C 2.229 178.318 176.000 0.148 0.000 0.978 75 Q CA 1.759 57.719 55.803 0.262 0.000 0.833 75 Q CB -1.098 27.773 28.738 0.222 0.000 0.895 75 Q HN 0.480 nan 8.270 nan 0.000 0.427 76 Y N -0.070 120.260 120.300 0.050 0.000 2.139 76 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 76 Y C 1.883 177.783 175.900 0.000 0.000 1.179 76 Y CA 2.034 60.142 58.100 0.013 0.000 1.161 76 Y CB -0.521 37.940 38.460 0.001 0.000 0.970 76 Y HN 0.034 nan 8.280 nan 0.000 0.511 77 V N 1.107 120.936 119.914 -0.141 0.000 2.407 77 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 77 V C 2.509 178.484 176.094 -0.199 0.000 1.055 77 V CA 2.285 64.454 62.300 -0.219 0.000 1.049 77 V CB -0.709 31.153 31.823 0.066 0.000 0.662 77 V HN 0.438 nan 8.190 nan 0.000 0.455 78 K N 0.269 120.624 120.400 -0.075 0.000 2.001 78 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 78 K C 2.131 178.667 176.600 -0.106 0.000 1.048 78 K CA 1.841 58.099 56.287 -0.048 0.000 0.932 78 K CB -0.162 32.356 32.500 0.030 0.000 0.715 78 K HN 0.527 nan 8.250 nan 0.000 0.437 79 E N 0.200 120.324 120.200 -0.126 0.000 2.110 79 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 79 E C 1.832 178.318 176.600 -0.190 0.000 0.988 79 E CA 1.319 57.645 56.400 -0.123 0.000 0.804 79 E CB -0.123 29.525 29.700 -0.086 0.000 0.745 79 E HN 0.361 nan 8.360 nan 0.000 0.458 80 N N -0.502 117.969 118.700 -0.381 0.000 2.270 80 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 80 N C 1.034 176.370 175.510 -0.291 0.000 1.016 80 N CA 1.431 54.200 53.050 -0.469 0.000 0.870 80 N CB 0.345 38.203 38.487 -1.050 0.000 0.979 80 N HN 0.193 nan 8.380 nan 0.000 0.431 81 G N -2.106 106.560 108.800 -0.222 0.000 2.141 81 G HA2 0.020 3.980 3.960 -0.000 0.000 0.231 81 G HA3 0.020 3.980 3.960 -0.000 0.000 0.231 81 G C 0.308 175.183 174.900 -0.042 0.000 0.984 81 G CA 0.204 45.249 45.100 -0.091 0.000 0.660 81 G HN 0.898 nan 8.290 nan 0.000 0.525 82 G N -1.699 107.029 108.800 -0.121 0.000 2.320 82 G HA2 0.604 4.564 3.960 -0.000 0.000 0.297 82 G HA3 0.604 4.564 3.960 -0.000 0.000 0.297 82 G C -1.942 172.927 174.900 -0.051 0.000 1.344 82 G CA 0.059 45.161 45.100 0.004 0.000 0.851 82 G HN 1.602 nan 8.290 nan 0.000 0.567 83 L N 0.230 121.537 121.223 0.140 0.000 2.482 83 L HA 0.667 5.007 4.340 -0.000 0.000 0.263 83 L C -1.118 175.927 176.870 0.292 0.000 0.957 83 L CA -0.752 54.204 54.840 0.193 0.000 0.836 83 L CB 2.115 44.248 42.059 0.122 0.000 1.324 83 L HN 0.605 nan 8.230 nan 0.000 0.406 84 D N 1.641 122.269 120.400 0.379 0.000 2.344 84 D HA 0.330 4.970 4.640 -0.000 0.000 0.244 84 D C -0.012 176.385 176.300 0.160 0.000 1.134 84 D CA 0.115 54.283 54.000 0.280 0.000 0.930 84 D CB 1.371 42.394 40.800 0.371 0.000 1.175 84 D HN 0.676 nan 8.370 nan 0.000 0.437 85 S N 0.053 115.830 115.700 0.129 0.000 2.600 85 S HA 0.015 4.485 4.470 -0.000 0.000 0.265 85 S C 1.142 175.792 174.600 0.083 0.000 1.325 85 S CA -0.476 57.775 58.200 0.085 0.000 1.002 85 S CB 1.629 64.872 63.200 0.072 0.000 0.921 85 S HN 0.456 nan 8.310 nan 0.000 0.554 86 E N 0.840 121.067 120.200 0.045 0.000 2.038 86 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 86 E C 1.938 178.588 176.600 0.083 0.000 1.000 86 E CA 1.900 58.323 56.400 0.038 0.000 0.803 86 E CB -0.382 29.327 29.700 0.015 0.000 0.750 86 E HN 0.836 nan 8.360 nan 0.000 0.448 87 E N -0.123 120.120 120.200 0.073 0.000 2.130 87 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 87 E C 1.862 178.512 176.600 0.083 0.000 0.998 87 E CA 1.723 58.166 56.400 0.072 0.000 0.806 87 E CB -0.223 29.510 29.700 0.056 0.000 0.738 87 E HN 0.345 nan 8.360 nan 0.000 0.459 88 S N -1.174 114.583 115.700 0.096 0.000 2.501 88 S HA -0.092 4.378 4.470 -0.000 0.000 0.220 88 S C 0.589 175.278 174.600 0.147 0.000 0.997 88 S CA -0.073 58.182 58.200 0.092 0.000 0.919 88 S CB 0.137 63.382 63.200 0.075 0.000 0.778 88 S HN 0.356 nan 8.310 nan 0.000 0.523 89 Y N 2.819 123.139 120.300 0.033 0.000 2.529 89 Y HA 0.447 4.997 4.550 -0.000 0.000 0.319 89 Y C -2.941 172.989 175.900 0.050 0.000 1.063 89 Y CA -3.427 54.698 58.100 0.042 0.000 1.178 89 Y CB 0.827 39.323 38.460 0.060 0.000 1.123 89 Y HN 0.120 nan 8.280 nan 0.000 0.625 90 P HA -0.043 nan 4.420 nan 0.000 0.266 90 P C -0.371 177.063 177.300 0.223 0.000 1.195 90 P CA 0.356 63.575 63.100 0.198 0.000 0.768 90 P CB 0.955 32.740 31.700 0.140 0.000 0.838 91 Y N 3.112 123.437 120.300 0.042 0.000 2.425 91 Y HA 0.146 4.696 4.550 -0.000 0.000 0.331 91 Y C 1.395 177.328 175.900 0.055 0.000 1.157 91 Y CA -0.071 58.043 58.100 0.023 0.000 1.372 91 Y CB 0.711 39.191 38.460 0.033 0.000 1.253 91 Y HN 0.232 nan 8.280 nan 0.000 0.536 92 V N 1.766 121.417 119.914 -0.438 0.000 3.548 92 V HA 0.430 4.549 4.120 -0.000 0.000 0.279 92 V C 0.883 176.654 176.094 -0.537 0.000 1.446 92 V CA 0.085 62.171 62.300 -0.357 0.000 1.023 92 V CB -0.179 31.566 31.823 -0.131 0.000 0.820 92 V HN 1.336 nan 8.190 nan 0.000 0.438 93 A N 0.097 122.331 122.820 -0.977 0.000 2.969 93 A HA -0.064 4.256 4.320 -0.000 0.000 0.252 93 A C 0.315 177.769 177.584 -0.218 0.000 1.377 93 A CA 0.995 52.659 52.037 -0.621 0.000 0.859 93 A CB -2.568 16.189 19.000 -0.406 0.000 1.077 93 A HN 1.892 nan 8.150 nan 0.000 0.671 94 V N -2.888 116.925 119.914 -0.167 0.000 3.007 94 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 94 V C -0.331 175.748 176.094 -0.025 0.000 1.120 94 V CA -1.237 61.024 62.300 -0.066 0.000 0.980 94 V CB 1.956 33.747 31.823 -0.054 0.000 1.033 94 V HN 0.276 nan 8.190 nan 0.000 0.429 95 D N 2.855 123.260 120.400 0.009 0.000 2.342 95 D HA 0.320 4.960 4.640 -0.000 0.000 0.260 95 D C -0.030 176.288 176.300 0.029 0.000 1.278 95 D CA 0.586 54.605 54.000 0.033 0.000 0.910 95 D CB 1.333 42.156 40.800 0.038 0.000 1.079 95 D HN 0.715 nan 8.370 nan 0.000 0.496 96 E N 0.852 121.079 120.200 0.045 0.000 2.303 96 E HA 0.425 4.775 4.350 -0.000 0.000 0.254 96 E C 0.063 176.705 176.600 0.069 0.000 0.979 96 E CA -0.991 55.440 56.400 0.051 0.000 0.843 96 E CB 2.270 32.006 29.700 0.060 0.000 1.245 96 E HN 0.328 nan 8.360 nan 0.000 0.413 97 I N 1.250 121.857 120.570 0.062 0.000 2.575 97 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 97 I C -0.060 176.119 176.117 0.103 0.000 1.085 97 I CA -0.248 61.091 61.300 0.066 0.000 1.403 97 I CB 0.661 38.687 38.000 0.042 0.000 1.409 97 I HN 0.600 nan 8.210 nan 0.000 0.557 98 c N 8.166 126.836 118.600 0.117 0.000 2.590 98 c HA 0.067 4.637 4.570 -0.000 0.000 0.411 98 c C 0.858 175.038 174.090 0.150 0.000 1.420 98 c CA 0.083 56.523 56.329 0.184 0.000 1.643 98 c CB -1.049 41.570 42.510 0.181 0.000 2.528 98 c HN 0.830 nan 8.230 nan 0.000 0.606 99 K N 4.907 125.399 120.400 0.153 0.000 2.972 99 K HA 0.095 4.415 4.320 -0.000 0.000 0.209 99 K C -0.564 175.996 176.600 -0.067 0.000 1.128 99 K CA -0.228 56.012 56.287 -0.078 0.000 1.024 99 K CB 0.409 32.704 32.500 -0.341 0.000 0.754 99 K HN 0.801 nan 8.250 nan 0.000 0.454 100 Y N 1.525 121.922 120.300 0.162 0.000 2.511 100 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 100 Y C -0.297 175.667 175.900 0.106 0.000 1.177 100 Y CA 0.154 58.405 58.100 0.252 0.000 1.422 100 Y CB 0.550 39.194 38.460 0.306 0.000 1.271 100 Y HN 0.022 nan 8.280 nan 0.000 0.550 101 R N 7.838 127.788 120.500 -0.917 0.000 2.358 101 R HA 0.219 4.559 4.340 -0.000 0.000 0.309 101 R C -2.096 173.669 176.300 -0.891 0.000 1.026 101 R CA -1.874 53.788 56.100 -0.730 0.000 0.909 101 R CB 1.132 31.236 30.300 -0.328 0.000 1.153 101 R HN 0.515 nan 8.270 nan 0.000 0.515 102 P HA -0.290 nan 4.420 nan 0.000 0.218 102 P C 0.903 178.145 177.300 -0.096 0.000 1.146 102 P CA 1.270 64.244 63.100 -0.209 0.000 0.820 102 P CB 0.268 31.981 31.700 0.022 0.000 0.778 103 E N -0.606 119.519 120.200 -0.124 0.000 2.268 103 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 103 E C 0.950 177.523 176.600 -0.046 0.000 0.995 103 E CA 1.020 57.383 56.400 -0.063 0.000 0.836 103 E CB -0.775 28.887 29.700 -0.062 0.000 0.763 103 E HN 0.239 nan 8.360 nan 0.000 0.491 104 N N 1.035 119.692 118.700 -0.072 0.000 2.203 104 N HA -0.002 4.738 4.740 -0.000 0.000 0.207 104 N C -0.157 175.380 175.510 0.046 0.000 1.130 104 N CA 0.120 53.159 53.050 -0.017 0.000 0.861 104 N CB 0.896 39.368 38.487 -0.025 0.000 1.005 104 N HN 0.056 nan 8.380 nan 0.000 0.507 105 S N 0.933 116.676 115.700 0.072 0.000 2.510 105 S HA 0.156 4.625 4.470 -0.000 0.000 0.279 105 S C 1.095 175.760 174.600 0.109 0.000 1.284 105 S CA -0.436 57.866 58.200 0.169 0.000 1.059 105 S CB 0.537 63.896 63.200 0.265 0.000 0.901 105 S HN 0.119 nan 8.310 nan 0.000 0.491 106 V N 2.117 122.094 119.914 0.104 0.000 3.253 106 V HA 0.778 4.898 4.120 -0.000 0.000 0.320 106 V C 0.234 176.366 176.094 0.063 0.000 1.442 106 V CA 0.156 62.498 62.300 0.070 0.000 1.097 106 V CB -0.760 31.100 31.823 0.062 0.000 1.008 106 V HN 0.981 nan 8.190 nan 0.000 0.463 107 A N -0.026 122.839 122.820 0.075 0.000 2.594 107 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 107 A C -1.036 176.581 177.584 0.053 0.000 1.071 107 A CA -0.539 51.534 52.037 0.060 0.000 0.685 107 A CB 2.217 21.258 19.000 0.068 0.000 1.285 107 A HN 0.371 nan 8.150 nan 0.000 0.405 108 Q N -0.293 119.527 119.800 0.034 0.000 2.482 108 Q HA 0.542 4.882 4.340 -0.000 0.000 0.286 108 Q C -2.076 173.933 176.000 0.015 0.000 1.007 108 Q CA -0.689 55.125 55.803 0.018 0.000 0.801 108 Q CB 3.035 31.779 28.738 0.009 0.000 1.455 108 Q HN 0.952 nan 8.270 nan 0.000 0.398 109 D N -1.884 118.523 120.400 0.011 0.000 2.599 109 D HA 0.298 4.937 4.640 -0.000 0.000 0.252 109 D C -0.103 176.198 176.300 0.003 0.000 1.232 109 D CA -0.567 53.439 54.000 0.009 0.000 0.819 109 D CB 1.127 41.939 40.800 0.021 0.000 1.401 109 D HN 0.455 nan 8.370 nan 0.000 0.429 110 T N -2.670 111.878 114.554 -0.011 0.000 3.085 110 T HA 0.611 4.961 4.350 -0.000 0.000 0.264 110 T C 0.952 175.627 174.700 -0.041 0.000 1.019 110 T CA 0.339 62.423 62.100 -0.027 0.000 0.910 110 T CB -0.219 68.626 68.868 -0.039 0.000 1.059 110 T HN 1.216 nan 8.240 nan 0.000 0.542 111 G N 1.476 110.274 108.800 -0.004 0.000 2.247 111 G HA2 0.367 4.327 3.960 -0.000 0.000 0.229 111 G HA3 0.367 4.327 3.960 -0.000 0.000 0.229 111 G C -1.498 173.418 174.900 0.028 0.000 1.345 111 G CA -0.422 44.663 45.100 -0.026 0.000 1.100 111 G HN 0.861 nan 8.290 nan 0.000 0.473 112 F N -2.278 117.616 119.950 -0.093 0.000 2.741 112 F HA 0.857 5.384 4.527 -0.000 0.000 0.313 112 F C -0.520 175.119 175.800 -0.269 0.000 1.153 112 F CA -0.822 57.056 58.000 -0.203 0.000 0.931 112 F CB 1.304 40.275 39.000 -0.049 0.000 1.335 112 F HN 0.588 nan 8.300 nan 0.000 0.460 113 T N 1.511 115.844 114.554 -0.369 0.000 2.856 113 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 113 T C -1.146 173.334 174.700 -0.365 0.000 1.008 113 T CA -0.664 61.120 62.100 -0.526 0.000 0.997 113 T CB 2.019 70.359 68.868 -0.878 0.000 0.992 113 T HN 0.589 nan 8.240 nan 0.000 0.454 114 V N 3.053 122.888 119.914 -0.131 0.000 2.459 114 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 114 V C 0.129 176.235 176.094 0.020 0.000 1.029 114 V CA -0.804 61.507 62.300 0.019 0.000 0.874 114 V CB 1.862 33.743 31.823 0.097 0.000 0.985 114 V HN 0.715 nan 8.190 nan 0.000 0.438 115 V N 3.661 123.625 119.914 0.083 0.000 2.686 115 V HA 0.377 4.496 4.120 -0.000 0.000 0.295 115 V C 0.996 177.130 176.094 0.067 0.000 1.055 115 V CA -0.354 62.012 62.300 0.109 0.000 1.050 115 V CB 1.453 33.355 31.823 0.133 0.000 0.984 115 V HN 1.075 nan 8.190 nan 0.000 0.482 116 A N 8.200 131.059 122.820 0.065 0.000 2.558 116 A HA 0.148 4.468 4.320 -0.000 0.000 0.262 116 A C -1.693 175.918 177.584 0.044 0.000 1.049 116 A CA -0.562 51.505 52.037 0.049 0.000 0.804 116 A CB -0.792 18.240 19.000 0.054 0.000 0.957 116 A HN 0.703 nan 8.150 nan 0.000 0.520 117 P HA 0.032 nan 4.420 nan 0.000 0.256 117 P C 0.977 178.297 177.300 0.033 0.000 1.173 117 P CA 1.661 64.778 63.100 0.030 0.000 0.768 117 P CB 0.197 31.911 31.700 0.023 0.000 0.758 118 G N 2.644 111.464 108.800 0.033 0.000 2.162 118 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 118 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 118 G C 0.048 174.985 174.900 0.061 0.000 0.976 118 G CA -0.118 45.008 45.100 0.043 0.000 0.655 118 G HN 0.546 nan 8.290 nan 0.000 0.533 119 K N 0.837 121.273 120.400 0.061 0.000 2.299 119 K HA 0.367 4.686 4.320 -0.000 0.000 0.268 119 K C 1.089 177.755 176.600 0.111 0.000 1.075 119 K CA -0.451 55.884 56.287 0.079 0.000 0.936 119 K CB 1.194 33.735 32.500 0.067 0.000 1.228 119 K HN 0.495 nan 8.250 nan 0.000 0.454 120 E N 1.605 121.901 120.200 0.159 0.000 2.204 120 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 120 E C 0.948 177.701 176.600 0.255 0.000 0.989 120 E CA 1.165 57.737 56.400 0.287 0.000 0.824 120 E CB 0.261 30.185 29.700 0.374 0.000 0.756 120 E HN 0.385 nan 8.360 nan 0.000 0.477 121 K N 0.520 121.002 120.400 0.137 0.000 2.057 121 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 121 K C 2.157 178.820 176.600 0.105 0.000 1.050 121 K CA 1.115 57.455 56.287 0.087 0.000 0.935 121 K CB -0.071 32.459 32.500 0.051 0.000 0.715 121 K HN 0.019 nan 8.250 nan 0.000 0.439 122 A N 1.184 124.068 122.820 0.106 0.000 2.014 122 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 122 A C 2.028 179.689 177.584 0.129 0.000 1.163 122 A CA 0.873 52.974 52.037 0.107 0.000 0.652 122 A CB -0.320 18.735 19.000 0.091 0.000 0.808 122 A HN 0.211 nan 8.150 nan 0.000 0.449 123 L N -0.769 120.535 121.223 0.135 0.000 2.072 123 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 123 L C 2.378 179.384 176.870 0.228 0.000 1.079 123 L CA 2.350 57.240 54.840 0.085 0.000 0.752 123 L CB -0.549 41.427 42.059 -0.138 0.000 0.906 123 L HN 0.497 nan 8.230 nan 0.000 0.436 124 M N -0.828 119.007 119.600 0.391 0.000 2.149 124 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 124 M C 2.322 178.752 176.300 0.215 0.000 1.064 124 M CA 1.875 57.346 55.300 0.285 0.000 1.102 124 M CB -0.211 32.354 32.600 -0.058 0.000 1.369 124 M HN 0.294 nan 8.290 nan 0.000 0.408 125 K N 0.052 120.546 120.400 0.157 0.000 2.057 125 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 125 K C 1.793 178.478 176.600 0.142 0.000 1.050 125 K CA 1.403 57.774 56.287 0.140 0.000 0.935 125 K CB -0.159 32.405 32.500 0.107 0.000 0.715 125 K HN 0.429 nan 8.250 nan 0.000 0.439 126 A N 1.096 123.988 122.820 0.120 0.000 1.902 126 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 126 A C 2.231 179.820 177.584 0.008 0.000 1.181 126 A CA 1.892 53.927 52.037 -0.004 0.000 0.623 126 A CB -0.895 18.108 19.000 0.005 0.000 0.818 126 A HN 0.318 nan 8.150 nan 0.000 0.443 127 V N -1.136 118.902 119.914 0.207 0.000 2.427 127 V HA -0.019 4.101 4.120 -0.000 0.000 0.248 127 V C 2.480 178.909 176.094 0.557 0.000 1.051 127 V CA 2.218 64.745 62.300 0.379 0.000 1.048 127 V CB -0.903 31.236 31.823 0.527 0.000 0.666 127 V HN 0.558 nan 8.190 nan 0.000 0.456 128 A N 0.859 123.964 122.820 0.474 0.000 1.930 128 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 128 A C 2.464 180.264 177.584 0.360 0.000 1.175 128 A CA 2.569 54.832 52.037 0.378 0.000 0.627 128 A CB -1.065 18.127 19.000 0.319 0.000 0.815 128 A HN 0.847 nan 8.150 nan 0.000 0.443 129 T N -4.654 110.047 114.554 0.244 0.000 3.037 129 T HA 0.219 4.568 4.350 -0.000 0.000 0.251 129 T C 1.309 176.045 174.700 0.059 0.000 1.079 129 T CA 1.036 63.233 62.100 0.162 0.000 1.067 129 T CB 0.365 69.292 68.868 0.098 0.000 0.948 129 T HN 0.050 nan 8.240 nan 0.000 0.496 130 V N 0.185 120.044 119.914 -0.092 0.000 2.911 130 V HA 0.649 4.769 4.120 -0.000 0.000 0.237 130 V C 1.511 177.254 176.094 -0.584 0.000 1.156 130 V CA 0.679 62.791 62.300 -0.313 0.000 1.180 130 V CB 0.084 31.551 31.823 -0.593 0.000 0.932 130 V HN 0.905 nan 8.190 nan 0.000 0.483 131 G N -0.012 108.255 108.800 -0.889 0.000 2.278 131 G HA2 0.054 4.014 3.960 -0.000 0.000 0.265 131 G HA3 0.054 4.014 3.960 -0.000 0.000 0.265 131 G C -3.258 171.050 174.900 -0.986 0.000 1.329 131 G CA -0.750 43.263 45.100 -1.811 0.000 1.017 131 G HN 0.081 nan 8.290 nan 0.000 0.472 132 P HA 0.386 nan 4.420 nan 0.000 0.263 132 P C -0.167 177.076 177.300 -0.096 0.000 1.195 132 P CA 0.063 63.060 63.100 -0.171 0.000 0.762 132 P CB 0.382 32.062 31.700 -0.034 0.000 0.799 133 I N 1.982 122.545 120.570 -0.012 0.000 2.412 133 I HA 0.187 4.357 4.170 -0.000 0.000 0.296 133 I C 0.630 176.789 176.117 0.070 0.000 0.987 133 I CA -0.504 60.815 61.300 0.031 0.000 1.180 133 I CB 1.233 39.243 38.000 0.016 0.000 1.340 133 I HN 0.162 nan 8.210 nan 0.000 0.455 134 S N 5.148 120.941 115.700 0.156 0.000 2.488 134 S HA 0.413 4.883 4.470 -0.000 0.000 0.278 134 S C 0.025 174.657 174.600 0.053 0.000 1.259 134 S CA -0.479 57.801 58.200 0.133 0.000 1.061 134 S CB 0.344 63.717 63.200 0.287 0.000 0.910 134 S HN 0.479 nan 8.310 nan 0.000 0.491 135 V N 1.140 121.030 119.914 -0.039 0.000 2.962 135 V HA 0.997 5.117 4.120 -0.000 0.000 0.313 135 V C -0.274 175.748 176.094 -0.119 0.000 1.099 135 V CA -1.349 60.901 62.300 -0.084 0.000 0.971 135 V CB 1.576 33.306 31.823 -0.155 0.000 1.028 135 V HN 0.790 nan 8.190 nan 0.000 0.430 136 A N 5.942 128.704 122.820 -0.096 0.000 2.305 136 A HA 0.951 5.271 4.320 -0.000 0.000 0.322 136 A C -0.248 177.262 177.584 -0.125 0.000 1.187 136 A CA -0.416 51.559 52.037 -0.103 0.000 0.825 136 A CB 0.986 19.959 19.000 -0.044 0.000 1.164 136 A HN 1.777 nan 8.150 nan 0.000 0.498 137 M N 0.857 120.368 119.600 -0.148 0.000 2.664 137 M HA 0.616 5.096 4.480 -0.000 0.000 0.279 137 M C -1.612 174.602 176.300 -0.144 0.000 1.275 137 M CA -0.745 54.455 55.300 -0.167 0.000 0.829 137 M CB 1.931 34.383 32.600 -0.246 0.000 1.727 137 M HN 0.436 nan 8.290 nan 0.000 0.459 138 D N 1.404 121.710 120.400 -0.156 0.000 2.411 138 D HA 0.564 5.204 4.640 -0.000 0.000 0.225 138 D C 0.071 176.267 176.300 -0.173 0.000 1.156 138 D CA 0.024 53.965 54.000 -0.099 0.000 0.874 138 D CB 1.343 42.122 40.800 -0.036 0.000 1.034 138 D HN 0.733 nan 8.370 nan 0.000 0.502 139 A N 2.841 125.549 122.820 -0.187 0.000 2.390 139 A HA 0.345 4.665 4.320 -0.000 0.000 0.232 139 A C 1.552 179.122 177.584 -0.023 0.000 1.233 139 A CA 0.065 51.911 52.037 -0.318 0.000 0.907 139 A CB 0.200 19.033 19.000 -0.278 0.000 0.967 139 A HN 0.527 nan 8.150 nan 0.000 0.512 140 G N 0.391 109.139 108.800 -0.087 0.000 3.356 140 G HA2 0.290 4.250 3.960 -0.000 0.000 0.239 140 G HA3 0.290 4.250 3.960 -0.000 0.000 0.239 140 G C 0.048 174.622 174.900 -0.543 0.000 1.252 140 G CA 0.013 44.963 45.100 -0.250 0.000 1.611 140 G HN 0.585 nan 8.290 nan 0.000 0.580 141 H N -0.788 118.354 119.070 0.119 0.000 2.717 141 H HA 0.210 4.766 4.556 -0.000 0.000 0.366 141 H C 0.510 175.957 175.328 0.198 0.000 1.132 141 H CA -0.615 55.535 56.048 0.171 0.000 1.180 141 H CB 2.104 32.004 29.762 0.229 0.000 1.678 141 H HN 0.096 nan 8.280 nan 0.000 0.537 142 S N 1.518 117.371 115.700 0.255 0.000 2.380 142 S HA -0.240 4.229 4.470 -0.000 0.000 0.229 142 S C 2.192 177.015 174.600 0.372 0.000 1.043 142 S CA 2.011 60.385 58.200 0.289 0.000 1.038 142 S CB -0.186 63.264 63.200 0.416 0.000 0.872 142 S HN 0.782 nan 8.310 nan 0.000 0.456 143 S N 0.807 116.781 115.700 0.457 0.000 2.400 143 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 143 S C 1.608 176.581 174.600 0.622 0.000 1.025 143 S CA 1.086 59.609 58.200 0.539 0.000 0.993 143 S CB -0.645 62.893 63.200 0.563 0.000 0.808 143 S HN 0.553 nan 8.310 nan 0.000 0.478 144 F N 2.104 122.289 119.950 0.391 0.000 2.179 144 F HA 0.108 4.635 4.527 -0.000 0.000 0.292 144 F C 2.751 178.743 175.800 0.320 0.000 1.089 144 F CA 0.902 58.956 58.000 0.089 0.000 1.295 144 F CB -0.233 38.678 39.000 -0.149 0.000 1.041 144 F HN 0.047 nan 8.300 nan 0.000 0.487 145 Q N -0.168 119.725 119.800 0.155 0.000 2.197 145 Q HA -0.191 4.149 4.340 -0.000 0.000 0.207 145 Q C 1.020 176.857 176.000 -0.271 0.000 0.984 145 Q CA 1.534 57.213 55.803 -0.207 0.000 0.869 145 Q CB -0.449 27.810 28.738 -0.799 0.000 0.906 145 Q HN 0.473 nan 8.270 nan 0.000 0.426 146 F N -1.324 118.810 119.950 0.307 0.000 2.735 146 F HA 0.170 4.697 4.527 -0.000 0.000 0.304 146 F C 0.281 176.117 175.800 0.060 0.000 1.119 146 F CA -1.479 56.626 58.000 0.174 0.000 1.280 146 F CB -0.619 38.448 39.000 0.111 0.000 0.994 146 F HN -0.044 nan 8.300 nan 0.000 0.520 147 Y N 1.976 122.254 120.300 -0.036 0.000 2.683 147 Y HA 0.094 4.644 4.550 -0.000 0.000 0.340 147 Y C 1.162 176.814 175.900 -0.413 0.000 1.245 147 Y CA 0.422 58.401 58.100 -0.202 0.000 1.485 147 Y CB 0.735 38.940 38.460 -0.425 0.000 1.328 147 Y HN -0.073 nan 8.280 nan 0.000 0.603 148 K N 2.301 122.043 120.400 -1.098 0.000 2.410 148 K HA 0.194 4.513 4.320 -0.000 0.000 0.204 148 K C -0.410 175.431 176.600 -1.265 0.000 1.268 148 K CA 0.981 56.692 56.287 -0.960 0.000 0.896 148 K CB 0.148 32.366 32.500 -0.470 0.000 1.401 148 K HN 0.726 nan 8.250 nan 0.000 0.479 149 S N -1.445 113.468 115.700 -1.312 0.000 2.643 149 S HA 0.681 5.151 4.470 -0.000 0.000 0.270 149 S C -0.002 174.438 174.600 -0.266 0.000 1.166 149 S CA -0.064 57.740 58.200 -0.660 0.000 0.815 149 S CB 1.894 64.907 63.200 -0.313 0.000 1.139 149 S HN 0.525 nan 8.310 nan 0.000 0.472 150 G N 0.117 108.927 108.800 0.018 0.000 2.757 150 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.638 150 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.638 150 G C -0.800 174.263 174.900 0.271 0.000 1.344 150 G CA -0.514 44.653 45.100 0.112 0.000 0.855 150 G HN 1.261 nan 8.290 nan 0.000 0.537 151 I N 1.124 121.812 120.570 0.196 0.000 2.363 151 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 151 I C 0.561 176.889 176.117 0.352 0.000 1.075 151 I CA -0.391 61.053 61.300 0.240 0.000 1.333 151 I CB 0.568 38.682 38.000 0.191 0.000 1.415 151 I HN 0.515 nan 8.210 nan 0.000 0.502 152 Y N 8.397 128.878 120.300 0.302 0.000 2.442 152 Y HA 0.301 4.850 4.550 -0.000 0.000 0.330 152 Y C -1.054 175.079 175.900 0.388 0.000 1.129 152 Y CA -0.141 58.163 58.100 0.340 0.000 1.365 152 Y CB 0.494 39.088 38.460 0.223 0.000 1.233 152 Y HN 0.425 nan 8.280 nan 0.000 0.529 153 F N 6.002 125.682 119.950 -0.451 0.000 2.605 153 F HA 0.376 4.903 4.527 -0.000 0.000 0.320 153 F C -1.824 173.709 175.800 -0.446 0.000 1.159 153 F CA -0.674 57.077 58.000 -0.415 0.000 0.999 153 F CB 1.322 40.133 39.000 -0.314 0.000 1.258 153 F HN 0.504 nan 8.300 nan 0.000 0.464 154 E N 8.460 128.167 120.200 -0.821 0.000 2.255 154 E HA 0.506 4.856 4.350 -0.000 0.000 0.256 154 E C -2.499 173.788 176.600 -0.523 0.000 0.887 154 E CA -2.559 53.526 56.400 -0.525 0.000 0.782 154 E CB 2.009 31.467 29.700 -0.403 0.000 1.214 154 E HN 0.222 nan 8.360 nan 0.000 0.417 155 P HA -0.075 nan 4.420 nan 0.000 0.219 155 P C -0.070 177.155 177.300 -0.125 0.000 1.146 155 P CA 0.893 63.920 63.100 -0.121 0.000 0.808 155 P CB 0.395 32.138 31.700 0.071 0.000 0.779 156 D N -1.548 118.738 120.400 -0.189 0.000 2.349 156 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 156 D C 0.359 176.452 176.300 -0.346 0.000 1.029 156 D CA 0.032 53.922 54.000 -0.184 0.000 0.879 156 D CB -0.878 39.867 40.800 -0.093 0.000 0.906 156 D HN 0.080 nan 8.370 nan 0.000 0.528 157 c N 0.996 119.321 118.600 -0.457 0.000 2.642 157 c HA 0.211 4.781 4.570 -0.000 0.000 0.420 157 c C 1.041 175.016 174.090 -0.192 0.000 1.349 157 c CA -0.149 55.927 56.329 -0.422 0.000 1.821 157 c CB -0.464 41.666 42.510 -0.634 0.000 2.637 157 c HN 0.165 nan 8.230 nan 0.000 0.605 158 S N 1.928 117.580 115.700 -0.079 0.000 2.578 158 S HA 0.392 4.862 4.470 -0.000 0.000 0.283 158 S C 0.856 175.419 174.600 -0.062 0.000 1.195 158 S CA -0.099 58.080 58.200 -0.034 0.000 1.050 158 S CB 1.099 64.308 63.200 0.014 0.000 1.012 158 S HN 0.963 nan 8.310 nan 0.000 0.511 159 S N 3.021 118.702 115.700 -0.032 0.000 2.540 159 S HA 0.329 4.798 4.470 -0.000 0.000 0.218 159 S C 0.768 175.362 174.600 -0.010 0.000 0.977 159 S CA -0.353 57.832 58.200 -0.026 0.000 0.918 159 S CB -0.062 63.142 63.200 0.006 0.000 0.806 159 S HN 0.740 nan 8.310 nan 0.000 0.496 160 K N 0.997 121.394 120.400 -0.005 0.000 2.424 160 K HA 0.269 4.589 4.320 -0.000 0.000 0.198 160 K C -0.438 176.162 176.600 -0.000 0.000 1.190 160 K CA 0.021 56.309 56.287 0.003 0.000 0.935 160 K CB 0.235 32.741 32.500 0.010 0.000 1.087 160 K HN 0.222 nan 8.250 nan 0.000 0.524 161 N N 2.447 121.146 118.700 -0.003 0.000 2.527 161 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 161 N C -0.867 174.632 175.510 -0.018 0.000 0.999 161 N CA -0.030 53.016 53.050 -0.006 0.000 0.935 161 N CB 1.294 39.781 38.487 0.000 0.000 1.132 161 N HN 0.034 nan 8.380 nan 0.000 0.511 162 L N 1.326 122.532 121.223 -0.027 0.000 2.322 162 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 162 L C 0.681 177.522 176.870 -0.047 0.000 1.036 162 L CA -0.646 54.169 54.840 -0.043 0.000 0.807 162 L CB 1.264 43.297 42.059 -0.043 0.000 1.226 162 L HN 0.431 nan 8.230 nan 0.000 0.433 163 D N -1.429 118.950 120.400 -0.036 0.000 2.516 163 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 163 D C -0.095 176.236 176.300 0.051 0.000 1.246 163 D CA -0.024 53.961 54.000 -0.025 0.000 0.808 163 D CB 0.228 41.006 40.800 -0.036 0.000 1.147 163 D HN 0.488 nan 8.370 nan 0.000 0.527 164 H N -0.153 118.855 119.070 -0.104 0.000 2.894 164 H HA 0.668 5.224 4.556 -0.000 0.000 0.367 164 H C -0.848 174.407 175.328 -0.121 0.000 1.144 164 H CA -0.501 55.489 56.048 -0.098 0.000 1.180 164 H CB 2.147 31.828 29.762 -0.136 0.000 1.758 164 H HN 0.036 nan 8.280 nan 0.000 0.541 165 G N 2.811 111.387 108.800 -0.374 0.000 2.416 165 G HA2 0.583 4.543 3.960 -0.000 0.000 0.324 165 G HA3 0.583 4.543 3.960 -0.000 0.000 0.324 165 G C -0.844 173.699 174.900 -0.595 0.000 1.194 165 G CA -0.048 44.841 45.100 -0.352 0.000 0.922 165 G HN 0.738 nan 8.290 nan 0.000 0.467 166 V N 0.010 119.656 119.914 -0.445 0.000 3.076 166 V HA 0.847 4.967 4.120 -0.000 0.000 0.311 166 V C -1.304 174.670 176.094 -0.199 0.000 1.346 166 V CA -1.332 60.724 62.300 -0.407 0.000 1.056 166 V CB 1.699 33.249 31.823 -0.455 0.000 1.093 166 V HN 0.721 nan 8.190 nan 0.000 0.468 167 L N 0.903 122.040 121.223 -0.143 0.000 2.372 167 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 167 L C -0.639 176.246 176.870 0.025 0.000 0.989 167 L CA -0.320 54.495 54.840 -0.040 0.000 0.841 167 L CB 1.615 43.666 42.059 -0.014 0.000 1.225 167 L HN 0.630 nan 8.230 nan 0.000 0.414 168 V N 6.145 126.084 119.914 0.041 0.000 2.415 168 V HA 0.072 4.192 4.120 -0.000 0.000 0.267 168 V C 1.146 177.377 176.094 0.228 0.000 1.042 168 V CA 0.335 62.717 62.300 0.137 0.000 1.000 168 V CB 1.011 32.867 31.823 0.055 0.000 1.015 168 V HN 0.700 nan 8.190 nan 0.000 0.478 169 V N 2.259 122.359 119.914 0.311 0.000 3.647 169 V HA 0.730 4.849 4.120 -0.000 0.000 0.279 169 V C 0.802 177.137 176.094 0.402 0.000 1.314 169 V CA 0.926 63.447 62.300 0.369 0.000 1.125 169 V CB -0.357 31.688 31.823 0.370 0.000 0.907 169 V HN 0.973 nan 8.190 nan 0.000 0.434 170 G N -0.228 108.795 108.800 0.371 0.000 2.335 170 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 170 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 170 G C -1.546 173.570 174.900 0.361 0.000 1.261 170 G CA -0.112 45.107 45.100 0.199 0.000 0.871 170 G HN 1.024 nan 8.290 nan 0.000 0.491 171 Y N -2.541 117.823 120.300 0.106 0.000 2.677 171 Y HA 0.853 5.403 4.550 -0.000 0.000 0.334 171 Y C 0.189 175.869 175.900 -0.367 0.000 1.196 171 Y CA -0.489 57.552 58.100 -0.097 0.000 1.059 171 Y CB 0.998 39.322 38.460 -0.227 0.000 1.315 171 Y HN 1.882 nan 8.280 nan 0.000 0.455 172 G N 0.429 108.862 108.800 -0.612 0.000 2.510 172 G HA2 0.603 4.562 3.960 -0.000 0.000 0.277 172 G HA3 0.603 4.562 3.960 -0.000 0.000 0.277 172 G C -2.062 172.402 174.900 -0.728 0.000 1.223 172 G CA -0.348 44.355 45.100 -0.663 0.000 0.887 172 G HN 1.355 nan 8.290 nan 0.000 0.485 173 F N -1.270 118.371 119.950 -0.515 0.000 2.688 173 F HA 0.813 5.339 4.527 -0.000 0.000 0.308 173 F C -1.076 174.792 175.800 0.113 0.000 1.117 173 F CA -1.191 56.711 58.000 -0.163 0.000 0.976 173 F CB 1.468 40.401 39.000 -0.112 0.000 1.291 173 F HN 0.487 nan 8.300 nan 0.000 0.439 174 E N 1.310 121.656 120.200 0.245 0.000 2.204 174 E HA 0.643 4.993 4.350 -0.000 0.000 0.276 174 E C 0.218 176.935 176.600 0.195 0.000 0.974 174 E CA -0.175 56.316 56.400 0.153 0.000 0.815 174 E CB 1.808 31.599 29.700 0.152 0.000 1.119 174 E HN 1.224 nan 8.360 nan 0.000 0.393 175 G N 0.987 109.865 108.800 0.131 0.000 2.610 175 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.304 175 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.304 175 G C 0.307 175.345 174.900 0.230 0.000 1.309 175 G CA -0.262 44.925 45.100 0.145 0.000 0.906 175 G HN 0.609 nan 8.290 nan 0.000 0.521 176 A N -0.637 122.288 122.820 0.176 0.000 2.044 176 A HA 0.360 4.680 4.320 -0.000 0.000 0.213 176 A C 1.226 178.885 177.584 0.125 0.000 1.169 176 A CA 1.440 53.586 52.037 0.181 0.000 0.724 176 A CB -0.077 18.975 19.000 0.087 0.000 0.840 176 A HN 0.979 nan 8.150 nan 0.000 0.463 177 N N 1.019 119.746 118.700 0.044 0.000 2.439 177 N HA 0.080 4.819 4.740 -0.000 0.000 0.243 177 N C 1.148 176.427 175.510 -0.385 0.000 1.088 177 N CA 0.670 53.647 53.050 -0.122 0.000 0.940 177 N CB 0.854 39.296 38.487 -0.076 0.000 1.180 177 N HN 0.308 nan 8.380 nan 0.000 0.505 178 S N 1.662 116.856 115.700 -0.844 0.000 2.520 178 S HA -0.172 4.297 4.470 -0.000 0.000 0.249 178 S C 0.852 175.014 174.600 -0.730 0.000 0.983 178 S CA 1.045 58.285 58.200 -1.599 0.000 0.958 178 S CB 0.064 62.519 63.200 -1.243 0.000 0.750 178 S HN 0.552 nan 8.310 nan 0.000 0.527 179 D N 0.788 120.957 120.400 -0.384 0.000 2.440 179 D HA 0.287 4.927 4.640 -0.000 0.000 0.216 179 D C -0.561 175.662 176.300 -0.128 0.000 1.150 179 D CA -0.254 53.616 54.000 -0.217 0.000 0.832 179 D CB 0.181 40.880 40.800 -0.169 0.000 0.992 179 D HN 0.254 nan 8.370 nan 0.000 0.502 180 N N -0.340 118.302 118.700 -0.097 0.000 2.319 180 N HA 0.217 4.956 4.740 -0.000 0.000 0.305 180 N C -0.625 174.926 175.510 0.068 0.000 1.103 180 N CA -0.321 52.719 53.050 -0.017 0.000 0.815 180 N CB 1.884 40.369 38.487 -0.004 0.000 1.288 180 N HN -0.224 nan 8.380 nan 0.000 0.493 181 S N 0.224 115.960 115.700 0.061 0.000 3.484 181 S HA -0.203 4.267 4.470 -0.000 0.000 0.384 181 S C -0.088 174.618 174.600 0.177 0.000 0.932 181 S CA 0.705 58.975 58.200 0.116 0.000 1.293 181 S CB -1.096 62.190 63.200 0.143 0.000 0.919 181 S HN 0.497 nan 8.310 nan 0.000 0.540 182 K N 1.222 121.675 120.400 0.088 0.000 2.144 182 K HA 0.625 4.945 4.320 -0.000 0.000 0.270 182 K C -0.039 176.597 176.600 0.060 0.000 1.005 182 K CA -0.515 55.773 56.287 0.003 0.000 0.932 182 K CB 0.645 33.071 32.500 -0.123 0.000 1.021 182 K HN 0.491 nan 8.250 nan 0.000 0.462 183 Y N -1.558 118.720 120.300 -0.038 0.000 2.597 183 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 183 Y C -1.658 174.220 175.900 -0.036 0.000 1.097 183 Y CA -1.753 56.346 58.100 -0.003 0.000 1.037 183 Y CB 0.701 39.233 38.460 0.121 0.000 1.305 183 Y HN 0.494 nan 8.280 nan 0.000 0.463 184 W N 2.861 124.438 121.300 0.461 0.000 2.469 184 W HA 0.598 5.258 4.660 -0.000 0.000 0.320 184 W C -0.999 175.803 176.519 0.471 0.000 1.086 184 W CA -0.842 56.736 57.345 0.388 0.000 1.211 184 W CB 1.792 31.416 29.460 0.273 0.000 1.298 184 W HN 0.489 nan 8.180 nan 0.000 0.525 185 L N 4.851 126.478 121.223 0.673 0.000 2.264 185 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 185 L C -0.767 176.370 176.870 0.445 0.000 1.044 185 L CA -0.654 54.491 54.840 0.509 0.000 0.807 185 L CB 0.632 42.936 42.059 0.409 0.000 1.192 185 L HN 0.189 nan 8.230 nan 0.000 0.425 186 V N 5.551 125.699 119.914 0.389 0.000 2.487 186 V HA 0.414 4.533 4.120 -0.000 0.000 0.298 186 V C -0.048 176.118 176.094 0.121 0.000 1.028 186 V CA -0.953 61.493 62.300 0.244 0.000 0.860 186 V CB 1.628 33.550 31.823 0.164 0.000 0.991 186 V HN 0.701 nan 8.190 nan 0.000 0.427 187 K N 4.078 124.437 120.400 -0.069 0.000 2.258 187 K HA 0.302 4.622 4.320 -0.000 0.000 0.284 187 K C -0.286 176.078 176.600 -0.394 0.000 1.051 187 K CA -0.341 55.644 56.287 -0.504 0.000 0.923 187 K CB 0.678 32.955 32.500 -0.372 0.000 1.046 187 K HN 0.703 nan 8.250 nan 0.000 0.474 188 N N 0.632 119.052 118.700 -0.466 0.000 2.491 188 N HA 0.204 4.944 4.740 -0.000 0.000 0.279 188 N C -0.611 174.580 175.510 -0.532 0.000 1.236 188 N CA -0.367 52.316 53.050 -0.612 0.000 0.982 188 N CB 1.452 39.351 38.487 -0.980 0.000 1.194 188 N HN 0.582 nan 8.380 nan 0.000 0.582 189 S N -0.510 114.799 115.700 -0.651 0.000 2.668 189 S HA 0.273 4.743 4.470 -0.000 0.000 0.244 189 S C -0.351 174.071 174.600 -0.296 0.000 1.140 189 S CA -0.666 57.216 58.200 -0.529 0.000 1.134 189 S CB -0.479 62.259 63.200 -0.770 0.000 0.954 189 S HN 0.523 nan 8.310 nan 0.000 0.490 190 W N 2.213 123.288 121.300 -0.375 0.000 3.102 190 W HA 0.607 5.266 4.660 -0.000 0.000 0.401 190 W C 1.116 177.563 176.519 -0.121 0.000 1.070 190 W CA -0.391 56.764 57.345 -0.317 0.000 1.921 190 W CB -0.352 28.788 29.460 -0.533 0.000 1.118 190 W HN 0.742 nan 8.180 nan 0.000 0.647 191 G N 1.608 110.456 108.800 0.081 0.000 2.730 191 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 191 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 191 G C -1.379 173.619 174.900 0.164 0.000 1.343 191 G CA -0.461 44.701 45.100 0.102 0.000 0.826 191 G HN -0.134 nan 8.290 nan 0.000 0.582 192 P HA 0.031 nan 4.420 nan 0.000 0.225 192 P C 1.081 178.476 177.300 0.158 0.000 1.156 192 P CA 1.391 64.584 63.100 0.155 0.000 0.787 192 P CB 0.171 31.944 31.700 0.122 0.000 0.802 193 E N -0.965 119.328 120.200 0.155 0.000 2.208 193 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 193 E C 0.684 177.389 176.600 0.175 0.000 0.988 193 E CA 0.398 56.878 56.400 0.133 0.000 0.828 193 E CB -0.593 29.179 29.700 0.120 0.000 0.763 193 E HN 0.336 nan 8.360 nan 0.000 0.478 194 W N 1.517 122.868 121.300 0.085 0.000 2.202 194 W HA 0.355 5.015 4.660 -0.000 0.000 0.332 194 W C 1.418 178.001 176.519 0.106 0.000 1.263 194 W CA 0.893 58.305 57.345 0.112 0.000 1.223 194 W CB 0.337 29.907 29.460 0.184 0.000 1.128 194 W HN 0.264 nan 8.180 nan 0.000 0.573 195 G N 2.045 110.213 108.800 -1.054 0.000 2.684 195 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.332 195 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.332 195 G C 0.026 174.729 174.900 -0.329 0.000 1.306 195 G CA 0.607 45.144 45.100 -0.938 0.000 1.002 195 G HN 1.142 nan 8.290 nan 0.000 0.545 196 S N 0.985 116.628 115.700 -0.095 0.000 2.567 196 S HA 0.467 4.937 4.470 -0.000 0.000 0.262 196 S C 0.586 175.266 174.600 0.134 0.000 1.237 196 S CA 0.760 58.962 58.200 0.004 0.000 1.093 196 S CB -1.232 61.989 63.200 0.035 0.000 1.095 196 S HN 0.975 nan 8.310 nan 0.000 0.489 197 N N 3.090 121.857 118.700 0.111 0.000 2.735 197 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 197 N C 0.683 176.370 175.510 0.295 0.000 1.083 197 N CA 0.654 53.810 53.050 0.178 0.000 0.703 197 N CB -1.240 37.342 38.487 0.158 0.000 1.005 197 N HN 1.022 nan 8.380 nan 0.000 0.550 198 G N -2.638 106.335 108.800 0.288 0.000 2.157 198 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.248 198 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.248 198 G C -0.251 174.780 174.900 0.218 0.000 0.979 198 G CA 0.483 45.770 45.100 0.311 0.000 0.650 198 G HN 0.469 nan 8.290 nan 0.000 0.529 199 Y N -1.498 118.958 120.300 0.259 0.000 2.587 199 Y HA 0.763 5.313 4.550 -0.000 0.000 0.337 199 Y C 0.284 176.325 175.900 0.234 0.000 1.065 199 Y CA -0.547 57.688 58.100 0.227 0.000 1.126 199 Y CB 2.397 40.937 38.460 0.133 0.000 1.279 199 Y HN 0.466 nan 8.280 nan 0.000 0.489 200 V N 1.638 121.749 119.914 0.329 0.000 3.049 200 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 200 V C -1.797 174.380 176.094 0.138 0.000 1.148 200 V CA -1.117 61.219 62.300 0.061 0.000 0.990 200 V CB 2.232 33.912 31.823 -0.238 0.000 1.039 200 V HN 0.744 nan 8.190 nan 0.000 0.430 201 K N 5.962 126.413 120.400 0.086 0.000 2.235 201 K HA 0.674 4.993 4.320 -0.000 0.000 0.266 201 K C -0.958 175.807 176.600 0.275 0.000 0.980 201 K CA -0.280 56.091 56.287 0.139 0.000 0.849 201 K CB 1.869 34.246 32.500 -0.205 0.000 1.098 201 K HN 0.594 nan 8.250 nan 0.000 0.445 202 I N 2.188 123.015 120.570 0.428 0.000 2.493 202 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 202 I C 0.194 176.635 176.117 0.539 0.000 0.998 202 I CA -1.156 60.458 61.300 0.524 0.000 1.137 202 I CB 1.912 40.213 38.000 0.502 0.000 1.310 202 I HN 0.687 nan 8.210 nan 0.000 0.445 203 A N 6.369 129.488 122.820 0.498 0.000 2.566 203 A HA 0.054 4.374 4.320 -0.000 0.000 0.245 203 A C 0.046 177.842 177.584 0.354 0.000 1.056 203 A CA 0.452 52.710 52.037 0.368 0.000 0.757 203 A CB -0.032 19.163 19.000 0.325 0.000 0.979 203 A HN 0.754 nan 8.150 nan 0.000 0.508 204 K N 2.152 122.625 120.400 0.122 0.000 2.118 204 K HA 0.313 4.633 4.320 -0.000 0.000 0.254 204 K C -0.740 175.837 176.600 -0.037 0.000 0.961 204 K CA -0.502 55.712 56.287 -0.122 0.000 0.876 204 K CB 0.599 32.619 32.500 -0.800 0.000 1.077 204 K HN 0.730 nan 8.250 nan 0.000 0.440 205 D N 2.272 122.692 120.400 0.035 0.000 2.697 205 D HA -0.151 4.488 4.640 -0.000 0.000 0.238 205 D C -0.808 175.533 176.300 0.068 0.000 1.152 205 D CA 1.033 55.055 54.000 0.037 0.000 0.666 205 D CB -0.413 40.349 40.800 -0.062 0.000 1.037 205 D HN 0.478 nan 8.370 nan 0.000 0.423 206 K N 0.459 120.950 120.400 0.151 0.000 3.309 206 K HA 0.160 4.480 4.320 -0.000 0.000 0.187 206 K C 0.069 176.796 176.600 0.211 0.000 1.085 206 K CA -0.428 55.952 56.287 0.155 0.000 0.867 206 K CB 0.237 32.846 32.500 0.182 0.000 0.846 206 K HN 0.062 nan 8.250 nan 0.000 0.522 207 N N 1.782 120.584 118.700 0.169 0.000 2.780 207 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 207 N C -1.041 174.577 175.510 0.181 0.000 1.102 207 N CA 1.058 54.204 53.050 0.160 0.000 0.697 207 N CB -1.304 37.274 38.487 0.151 0.000 1.028 207 N HN 0.583 nan 8.380 nan 0.000 0.554 208 N N -0.459 118.366 118.700 0.209 0.000 2.727 208 N HA -0.279 4.461 4.740 -0.000 0.000 0.251 208 N C -0.895 174.725 175.510 0.183 0.000 1.040 208 N CA 1.107 54.270 53.050 0.189 0.000 0.712 208 N CB -1.443 37.113 38.487 0.115 0.000 0.912 208 N HN 0.648 nan 8.380 nan 0.000 0.545 209 H N 0.743 119.907 119.070 0.156 0.000 3.145 209 H HA 0.163 4.719 4.556 -0.000 0.000 0.288 209 H C 1.134 176.499 175.328 0.063 0.000 0.969 209 H CA 1.393 57.501 56.048 0.100 0.000 1.444 209 H CB -0.241 29.617 29.762 0.160 0.000 1.500 209 H HN 0.456 nan 8.280 nan 0.000 0.552 210 c N 2.883 121.213 118.600 -0.450 0.000 4.392 210 c HA -0.163 4.407 4.570 -0.000 0.000 0.280 210 c C 1.690 175.687 174.090 -0.156 0.000 1.381 210 c CA 0.944 57.074 56.329 -0.331 0.000 1.871 210 c CB -2.239 40.075 42.510 -0.328 0.000 1.323 210 c HN 1.430 nan 8.230 nan 0.000 0.772 211 G N 0.043 108.794 108.800 -0.082 0.000 2.198 211 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 211 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 211 G C 0.382 175.239 174.900 -0.071 0.000 1.025 211 G CA 0.735 45.806 45.100 -0.049 0.000 0.769 211 G HN 1.241 nan 8.290 nan 0.000 0.507 212 I N -1.472 119.043 120.570 -0.091 0.000 2.300 212 I HA 0.055 4.225 4.170 -0.000 0.000 0.252 212 I C 2.517 178.510 176.117 -0.208 0.000 1.119 212 I CA 2.242 63.429 61.300 -0.188 0.000 1.384 212 I CB -0.783 37.005 38.000 -0.353 0.000 1.062 212 I HN 0.541 nan 8.210 nan 0.000 0.426 213 A N -0.322 122.421 122.820 -0.127 0.000 2.430 213 A HA 0.182 4.501 4.320 -0.000 0.000 0.243 213 A C 2.061 179.629 177.584 -0.027 0.000 1.254 213 A CA 0.574 52.558 52.037 -0.089 0.000 0.914 213 A CB -0.843 18.148 19.000 -0.015 0.000 0.998 213 A HN 0.488 nan 8.150 nan 0.000 0.515 214 T N -3.001 111.538 114.554 -0.025 0.000 3.054 214 T HA 0.371 4.721 4.350 -0.000 0.000 0.259 214 T C 0.740 175.443 174.700 0.006 0.000 1.092 214 T CA 1.292 63.392 62.100 -0.001 0.000 1.121 214 T CB -0.077 68.793 68.868 0.004 0.000 0.912 214 T HN 0.864 nan 8.240 nan 0.000 0.489 215 A N 0.494 123.313 122.820 -0.001 0.000 3.448 215 A HA 0.785 5.105 4.320 -0.000 0.000 0.232 215 A C 0.128 177.726 177.584 0.024 0.000 1.018 215 A CA -0.240 51.810 52.037 0.022 0.000 0.996 215 A CB -0.080 18.946 19.000 0.044 0.000 1.283 215 A HN 0.677 nan 8.150 nan 0.000 0.586 216 A N 0.907 123.742 122.820 0.026 0.000 2.310 216 A HA 0.888 5.208 4.320 -0.000 0.000 0.299 216 A C 0.427 178.083 177.584 0.120 0.000 1.147 216 A CA 0.298 52.366 52.037 0.051 0.000 0.818 216 A CB 0.533 19.541 19.000 0.013 0.000 1.096 216 A HN 1.810 nan 8.150 nan 0.000 0.495 217 S N 0.219 116.037 115.700 0.195 0.000 2.570 217 S HA 0.813 5.282 4.470 -0.000 0.000 0.270 217 S C -1.095 173.734 174.600 0.382 0.000 1.149 217 S CA -0.645 57.701 58.200 0.244 0.000 0.837 217 S CB 1.068 64.409 63.200 0.236 0.000 1.124 217 S HN 1.601 nan 8.310 nan 0.000 0.465 218 Y N -1.694 118.661 120.300 0.092 0.000 2.513 218 Y HA 0.807 5.356 4.550 -0.000 0.000 0.340 218 Y C -3.289 172.287 175.900 -0.540 0.000 1.055 218 Y CA -2.503 55.447 58.100 -0.251 0.000 1.020 218 Y CB 1.219 39.600 38.460 -0.131 0.000 1.301 218 Y HN 0.567 nan 8.280 nan 0.000 0.453 219 P HA 0.098 nan 4.420 nan 0.000 0.272 219 P C -0.996 176.199 177.300 -0.175 0.000 1.223 219 P CA -0.141 62.555 63.100 -0.673 0.000 0.784 219 P CB 0.996 32.224 31.700 -0.787 0.000 0.923 220 N N 0.990 119.628 118.700 -0.103 0.000 2.422 220 N HA 0.302 5.042 4.740 -0.000 0.000 0.266 220 N C 0.044 175.533 175.510 -0.035 0.000 1.007 220 N CA -0.414 52.612 53.050 -0.041 0.000 0.941 220 N CB 1.001 39.447 38.487 -0.068 0.000 1.115 220 N HN 0.241 nan 8.380 nan 0.000 0.492 221 V N 0.000 119.902 119.914 -0.020 0.000 2.409 221 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 221 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 221 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556