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 1d2t_1_A DATA FIRST_RESID 7 DATA SEQUENCE GNDTTTKPDL YYLKNSEAIN SLALLPPPPA VGSIAFLNDQ AMYEQGRLLR DATA SEQUENCE NTERGKLAAE DANLSSGGVA NAFSGAFGSP ITEKDAPALH KLLTNMIEDA DATA SEQUENCE GDLATRSAKD HYMRIRPFAF YGVSTcNTXX QDKLSKNGSY PSGHTSIGWA DATA SEQUENCE TALVLAEINP QRQNEILKRG YELGQSRVIc GYHWQSDVDA ARVVGSAVVA DATA SEQUENCE TLHTNPAFQQ QLQKAKAEFA QHQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.866 174.900 -0.056 0.000 0.946 7 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 8 N N 1.945 120.620 118.700 -0.042 0.000 2.399 8 N HA 0.463 5.203 4.740 -0.000 0.000 0.250 8 N C -0.481 174.700 175.510 -0.548 0.000 1.272 8 N CA 0.989 53.931 53.050 -0.180 0.000 0.928 8 N CB 1.438 39.907 38.487 -0.030 0.000 1.158 8 N HN 0.589 nan 8.380 nan 0.000 0.463 9 D N -2.841 117.020 120.400 -0.899 0.000 2.970 9 D HA 0.025 4.665 4.640 -0.000 0.000 0.344 9 D C 0.539 176.281 176.300 -0.930 0.000 1.365 9 D CA -0.484 52.728 54.000 -1.314 0.000 0.910 9 D CB -0.026 40.466 40.800 -0.514 0.000 1.445 9 D HN 0.263 nan 8.370 nan 0.000 0.532 10 T N -1.380 112.934 114.554 -0.401 0.000 2.849 10 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 10 T C 1.689 176.340 174.700 -0.081 0.000 1.066 10 T CA 3.147 65.194 62.100 -0.087 0.000 1.130 10 T CB -0.822 68.063 68.868 0.028 0.000 0.864 10 T HN 0.578 nan 8.240 nan 0.000 0.481 11 T N -0.904 113.579 114.554 -0.117 0.000 2.951 11 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 11 T C 2.088 176.746 174.700 -0.070 0.000 1.073 11 T CA 1.730 63.786 62.100 -0.073 0.000 1.134 11 T CB -0.678 68.151 68.868 -0.065 0.000 0.884 11 T HN 0.542 nan 8.240 nan 0.000 0.479 12 T N -0.716 113.770 114.554 -0.112 0.000 3.039 12 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 12 T C 0.904 175.591 174.700 -0.021 0.000 1.052 12 T CA -0.133 61.927 62.100 -0.067 0.000 1.125 12 T CB -0.126 68.696 68.868 -0.077 0.000 0.908 12 T HN 0.454 nan 8.240 nan 0.000 0.473 13 K N 2.005 122.399 120.400 -0.011 0.000 3.029 13 K HA 0.283 4.603 4.320 -0.000 0.000 0.169 13 K C -2.532 174.156 176.600 0.146 0.000 1.090 13 K CA -1.630 54.721 56.287 0.107 0.000 0.883 13 K CB 1.924 34.575 32.500 0.251 0.000 1.080 13 K HN 0.103 nan 8.250 nan 0.000 0.613 14 P HA -0.166 nan 4.420 nan 0.000 0.239 14 P C 0.129 177.406 177.300 -0.039 0.000 1.184 14 P CA 1.019 64.128 63.100 0.014 0.000 0.760 14 P CB 0.235 31.933 31.700 -0.002 0.000 0.884 15 D N -0.572 119.818 120.400 -0.015 0.000 2.333 15 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 15 D C 1.583 177.828 176.300 -0.090 0.000 0.984 15 D CA 0.455 54.422 54.000 -0.055 0.000 0.873 15 D CB -0.426 40.364 40.800 -0.017 0.000 0.935 15 D HN 0.268 nan 8.370 nan 0.000 0.521 16 L N -1.454 119.741 121.223 -0.046 0.000 2.920 16 L HA 0.260 4.600 4.340 -0.000 0.000 0.257 16 L C -0.469 176.236 176.870 -0.276 0.000 1.150 16 L CA -0.212 54.541 54.840 -0.144 0.000 0.959 16 L CB 0.606 42.574 42.059 -0.151 0.000 1.321 16 L HN -0.141 nan 8.230 nan 0.000 0.555 17 Y N -2.773 117.446 120.300 -0.135 0.000 2.442 17 Y HA 0.276 4.826 4.550 -0.000 0.000 0.344 17 Y C 0.072 175.861 175.900 -0.185 0.000 0.976 17 Y CA -0.854 57.188 58.100 -0.097 0.000 1.040 17 Y CB 1.278 39.723 38.460 -0.026 0.000 1.228 17 Y HN -0.140 nan 8.280 nan 0.000 0.451 18 Y N 0.592 120.995 120.300 0.172 0.000 2.448 18 Y HA 0.187 4.737 4.550 0.000 0.000 0.289 18 Y C 0.413 176.369 175.900 0.094 0.000 1.114 18 Y CA 0.338 58.509 58.100 0.118 0.000 1.235 18 Y CB 0.347 38.865 38.460 0.097 0.000 1.045 18 Y HN 0.294 nan 8.280 nan 0.000 0.554 19 L N 0.047 121.436 121.223 0.276 0.000 2.358 19 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 19 L C -0.102 176.812 176.870 0.074 0.000 1.032 19 L CA -1.091 53.842 54.840 0.156 0.000 0.805 19 L CB 1.408 43.541 42.059 0.123 0.000 1.253 19 L HN -0.147 nan 8.230 nan 0.000 0.452 20 K N 0.356 120.773 120.400 0.029 0.000 2.109 20 K HA 0.265 4.584 4.320 -0.000 0.000 0.243 20 K C 0.635 177.220 176.600 -0.026 0.000 1.006 20 K CA -0.819 55.452 56.287 -0.026 0.000 0.917 20 K CB 0.707 33.196 32.500 -0.018 0.000 1.081 20 K HN 0.417 nan 8.250 nan 0.000 0.468 21 N N 0.775 119.441 118.700 -0.057 0.000 2.137 21 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 21 N C 1.576 177.082 175.510 -0.007 0.000 1.017 21 N CA 1.970 55.000 53.050 -0.034 0.000 0.859 21 N CB -0.234 38.227 38.487 -0.044 0.000 1.002 21 N HN 0.561 nan 8.380 nan 0.000 0.428 22 S N 0.610 116.305 115.700 -0.008 0.000 2.423 22 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 22 S C 1.373 175.977 174.600 0.006 0.000 1.014 22 S CA 0.657 58.857 58.200 -0.000 0.000 0.965 22 S CB -0.261 62.938 63.200 -0.002 0.000 0.785 22 S HN 0.369 nan 8.310 nan 0.000 0.495 23 E N 1.701 121.907 120.200 0.010 0.000 2.494 23 E HA 0.343 4.693 4.350 -0.000 0.000 0.193 23 E C 0.561 177.173 176.600 0.021 0.000 1.074 23 E CA 0.078 56.487 56.400 0.015 0.000 0.867 23 E CB -0.047 29.665 29.700 0.020 0.000 0.924 23 E HN 0.661 nan 8.360 nan 0.000 0.502 24 A N 1.478 124.314 122.820 0.025 0.000 2.371 24 A HA 0.197 4.517 4.320 -0.000 0.000 0.257 24 A C 0.276 177.875 177.584 0.025 0.000 1.089 24 A CA -0.571 51.487 52.037 0.035 0.000 0.794 24 A CB 0.276 19.302 19.000 0.043 0.000 1.029 24 A HN 0.072 nan 8.150 nan 0.000 0.488 25 I N 2.489 123.074 120.570 0.025 0.000 2.742 25 I HA -0.082 4.088 4.170 -0.000 0.000 0.287 25 I C 0.795 176.927 176.117 0.025 0.000 1.186 25 I CA 0.217 61.530 61.300 0.021 0.000 1.417 25 I CB -0.939 37.073 38.000 0.020 0.000 1.377 25 I HN 0.623 nan 8.210 nan 0.000 0.556 26 N N 5.156 123.868 118.700 0.020 0.000 2.605 26 N HA -0.040 4.700 4.740 -0.000 0.000 0.282 26 N C 1.273 176.799 175.510 0.028 0.000 1.206 26 N CA 0.233 53.295 53.050 0.020 0.000 1.074 26 N CB 0.482 38.976 38.487 0.011 0.000 1.434 26 N HN 0.618 nan 8.380 nan 0.000 0.506 27 S N 2.961 118.683 115.700 0.037 0.000 2.400 27 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 27 S C 1.919 176.570 174.600 0.085 0.000 1.025 27 S CA 0.444 58.674 58.200 0.049 0.000 0.993 27 S CB -0.261 62.966 63.200 0.044 0.000 0.808 27 S HN 0.572 nan 8.310 nan 0.000 0.478 28 L N 0.935 122.197 121.223 0.066 0.000 2.056 28 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 28 L C 2.983 179.877 176.870 0.040 0.000 1.078 28 L CA 1.348 56.221 54.840 0.055 0.000 0.749 28 L CB -0.819 41.194 42.059 -0.076 0.000 0.901 28 L HN 0.495 nan 8.230 nan 0.000 0.433 29 A N -0.407 122.422 122.820 0.015 0.000 1.902 29 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 29 A C 2.079 179.686 177.584 0.038 0.000 1.181 29 A CA 1.758 53.804 52.037 0.015 0.000 0.623 29 A CB -0.622 18.381 19.000 0.004 0.000 0.818 29 A HN 0.413 nan 8.150 nan 0.000 0.443 30 L N -0.451 120.800 121.223 0.045 0.000 2.068 30 L HA 0.222 4.562 4.340 -0.000 0.000 0.204 30 L C 0.825 177.732 176.870 0.062 0.000 1.076 30 L CA 0.976 55.843 54.840 0.045 0.000 0.753 30 L CB -0.458 41.621 42.059 0.034 0.000 0.910 30 L HN 0.328 nan 8.230 nan 0.000 0.439 31 L N 1.714 122.991 121.223 0.090 0.000 2.439 31 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 31 L C -1.728 175.236 176.870 0.157 0.000 1.179 31 L CA -1.805 53.110 54.840 0.124 0.000 0.828 31 L CB -0.334 41.811 42.059 0.144 0.000 1.106 31 L HN 0.143 nan 8.230 nan 0.000 0.467 32 P HA 0.210 nan 4.420 nan 0.000 0.272 32 P C -2.622 174.711 177.300 0.055 0.000 1.240 32 P CA -1.264 61.890 63.100 0.090 0.000 0.791 32 P CB -0.328 31.405 31.700 0.055 0.000 0.978 33 P HA 0.195 nan 4.420 nan 0.000 0.272 33 P C -2.171 174.702 177.300 -0.712 0.000 1.230 33 P CA -1.159 61.690 63.100 -0.419 0.000 0.788 33 P CB -1.111 30.480 31.700 -0.182 0.000 0.949 34 P HA 0.191 nan 4.420 nan 0.000 0.272 34 P C -2.483 174.444 177.300 -0.622 0.000 1.230 34 P CA -1.465 60.852 63.100 -1.305 0.000 0.788 34 P CB -1.041 29.782 31.700 -1.461 0.000 0.949 35 P HA 0.100 nan 4.420 nan 0.000 0.264 35 P C -0.304 176.786 177.300 -0.350 0.000 1.193 35 P CA 0.350 63.288 63.100 -0.271 0.000 0.763 35 P CB 0.020 31.635 31.700 -0.141 0.000 0.810 36 A N 3.669 126.318 122.820 -0.284 0.000 2.302 36 A HA 0.366 4.686 4.320 -0.000 0.000 0.285 36 A C -0.006 177.352 177.584 -0.376 0.000 1.105 36 A CA -0.610 51.229 52.037 -0.330 0.000 0.816 36 A CB 0.340 19.217 19.000 -0.206 0.000 1.067 36 A HN 0.387 nan 8.150 nan 0.000 0.489 37 V N 1.707 121.302 119.914 -0.532 0.000 2.585 37 V HA 0.434 4.554 4.120 -0.000 0.000 0.296 37 V C 1.557 177.559 176.094 -0.154 0.000 1.035 37 V CA 1.672 63.705 62.300 -0.445 0.000 1.084 37 V CB 0.114 31.661 31.823 -0.461 0.000 0.953 37 V HN 1.880 nan 8.190 nan 0.000 0.483 38 G N 3.748 112.529 108.800 -0.032 0.000 2.232 38 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 38 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 38 G C 0.382 175.280 174.900 -0.004 0.000 0.996 38 G CA 0.180 45.273 45.100 -0.012 0.000 0.626 38 G HN 1.264 nan 8.290 nan 0.000 0.509 39 S N 0.081 115.778 115.700 -0.005 0.000 2.610 39 S HA 0.699 5.169 4.470 -0.000 0.000 0.273 39 S C 1.557 176.166 174.600 0.016 0.000 1.274 39 S CA -0.166 58.031 58.200 -0.005 0.000 1.023 39 S CB 1.573 64.753 63.200 -0.033 0.000 0.962 39 S HN 0.404 nan 8.310 nan 0.000 0.523 40 I N 1.546 122.112 120.570 -0.006 0.000 2.361 40 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 40 I C 2.767 178.864 176.117 -0.033 0.000 1.133 40 I CA 1.371 62.661 61.300 -0.016 0.000 1.413 40 I CB -0.798 37.192 38.000 -0.016 0.000 1.073 40 I HN 0.860 nan 8.210 nan 0.000 0.424 41 A N 0.742 123.545 122.820 -0.029 0.000 1.930 41 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 41 A C 2.211 179.756 177.584 -0.064 0.000 1.175 41 A CA 1.283 53.295 52.037 -0.043 0.000 0.627 41 A CB -0.868 18.105 19.000 -0.044 0.000 0.815 41 A HN 0.418 nan 8.150 nan 0.000 0.443 42 F N 0.473 120.290 119.950 -0.220 0.000 2.134 42 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 42 F C 1.948 177.595 175.800 -0.254 0.000 1.097 42 F CA 1.287 59.090 58.000 -0.329 0.000 1.264 42 F CB -0.307 38.450 39.000 -0.405 0.000 1.001 42 F HN 0.145 nan 8.300 nan 0.000 0.479 43 L N 0.345 121.427 121.223 -0.234 0.000 2.051 43 L HA -0.367 3.973 4.340 -0.000 0.000 0.214 43 L C 2.495 179.225 176.870 -0.233 0.000 1.076 43 L CA 2.157 56.852 54.840 -0.243 0.000 0.758 43 L CB -0.815 41.191 42.059 -0.089 0.000 0.890 43 L HN 0.372 nan 8.230 nan 0.000 0.433 44 N N -0.402 118.197 118.700 -0.169 0.000 2.142 44 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 44 N C 1.375 176.816 175.510 -0.115 0.000 1.023 44 N CA 1.479 54.462 53.050 -0.111 0.000 0.852 44 N CB 0.035 38.486 38.487 -0.061 0.000 0.998 44 N HN 0.290 nan 8.380 nan 0.000 0.424 45 D N 1.044 121.318 120.400 -0.209 0.000 2.106 45 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 45 D C 2.079 178.362 176.300 -0.029 0.000 0.997 45 D CA 1.214 55.132 54.000 -0.137 0.000 0.834 45 D CB -0.365 40.203 40.800 -0.386 0.000 0.956 45 D HN 0.475 nan 8.370 nan 0.000 0.448 46 Q N 0.194 119.728 119.800 -0.443 0.000 2.077 46 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 46 Q C 2.240 178.318 176.000 0.130 0.000 0.989 46 Q CA 1.686 57.443 55.803 -0.076 0.000 0.853 46 Q CB -0.237 28.334 28.738 -0.278 0.000 0.907 46 Q HN 0.260 nan 8.270 nan 0.000 0.418 47 A N 0.718 123.548 122.820 0.017 0.000 1.969 47 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 47 A C 2.057 179.680 177.584 0.066 0.000 1.169 47 A CA 1.188 53.251 52.037 0.044 0.000 0.635 47 A CB -0.301 18.702 19.000 0.005 0.000 0.810 47 A HN 0.231 nan 8.150 nan 0.000 0.445 48 M N -1.820 117.833 119.600 0.089 0.000 2.175 48 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 48 M C 2.100 178.471 176.300 0.118 0.000 1.063 48 M CA 1.273 56.633 55.300 0.100 0.000 1.119 48 M CB -1.516 31.155 32.600 0.119 0.000 1.377 48 M HN 0.651 nan 8.290 nan 0.000 0.415 49 Y N 2.195 122.548 120.300 0.088 0.000 2.097 49 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 49 Y C 2.274 178.147 175.900 -0.045 0.000 1.152 49 Y CA 1.967 60.090 58.100 0.038 0.000 1.136 49 Y CB -0.109 38.426 38.460 0.125 0.000 0.975 49 Y HN 0.233 nan 8.280 nan 0.000 0.498 50 E N -0.016 120.140 120.200 -0.073 0.000 2.110 50 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 50 E C 2.086 178.586 176.600 -0.166 0.000 0.988 50 E CA 1.398 57.691 56.400 -0.178 0.000 0.804 50 E CB -0.459 29.236 29.700 -0.008 0.000 0.745 50 E HN 0.521 nan 8.360 nan 0.000 0.458 51 Q N 0.809 120.557 119.800 -0.086 0.000 2.050 51 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 51 Q C 2.158 178.100 176.000 -0.098 0.000 0.980 51 Q CA 2.058 57.818 55.803 -0.071 0.000 0.840 51 Q CB -0.939 27.784 28.738 -0.025 0.000 0.898 51 Q HN 0.290 nan 8.270 nan 0.000 0.424 52 G N 0.306 109.035 108.800 -0.118 0.000 2.440 52 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 52 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 52 G C 1.527 176.321 174.900 -0.178 0.000 1.154 52 G CA 0.811 45.838 45.100 -0.121 0.000 0.767 52 G HN 0.393 nan 8.290 nan 0.000 0.552 53 R N -0.651 119.658 120.500 -0.319 0.000 2.113 53 R HA -0.110 4.230 4.340 -0.000 0.000 0.244 53 R C 2.416 178.609 176.300 -0.178 0.000 1.142 53 R CA 1.372 57.281 56.100 -0.319 0.000 0.953 53 R CB -0.355 29.629 30.300 -0.526 0.000 0.860 53 R HN 0.316 nan 8.270 nan 0.000 0.438 54 L N 0.563 121.700 121.223 -0.143 0.000 2.275 54 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 54 L C 1.976 178.807 176.870 -0.064 0.000 1.119 54 L CA 1.305 56.093 54.840 -0.087 0.000 0.790 54 L CB -0.362 41.657 42.059 -0.067 0.000 0.919 54 L HN 0.258 nan 8.230 nan 0.000 0.443 55 L N -1.600 119.583 121.223 -0.068 0.000 2.395 55 L HA -0.079 4.261 4.340 -0.000 0.000 0.218 55 L C 2.483 179.328 176.870 -0.043 0.000 1.130 55 L CA 0.302 55.114 54.840 -0.046 0.000 0.826 55 L CB -0.309 41.728 42.059 -0.037 0.000 0.941 55 L HN 0.192 nan 8.230 nan 0.000 0.451 56 R N 0.209 120.674 120.500 -0.058 0.000 2.133 56 R HA -0.231 4.109 4.340 -0.000 0.000 0.247 56 R C 1.807 178.086 176.300 -0.035 0.000 1.151 56 R CA 1.748 57.820 56.100 -0.048 0.000 0.971 56 R CB -0.478 29.785 30.300 -0.061 0.000 0.866 56 R HN 0.461 nan 8.270 nan 0.000 0.447 57 N N 0.287 118.967 118.700 -0.035 0.000 2.550 57 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 57 N C 0.285 175.784 175.510 -0.020 0.000 1.110 57 N CA 0.561 53.596 53.050 -0.026 0.000 0.912 57 N CB 0.277 38.748 38.487 -0.025 0.000 0.968 57 N HN 0.267 nan 8.380 nan 0.000 0.448 58 T N -2.351 112.192 114.554 -0.020 0.000 2.849 58 T HA 0.142 4.492 4.350 -0.000 0.000 0.276 58 T C 1.088 175.781 174.700 -0.012 0.000 0.971 58 T CA -0.572 61.519 62.100 -0.014 0.000 0.949 58 T CB 1.559 70.419 68.868 -0.013 0.000 1.093 58 T HN -0.157 nan 8.240 nan 0.000 0.545 59 E N -0.060 120.135 120.200 -0.008 0.000 2.160 59 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 59 E C 2.204 178.800 176.600 -0.006 0.000 0.991 59 E CA 1.191 57.587 56.400 -0.006 0.000 0.810 59 E CB -0.257 29.441 29.700 -0.003 0.000 0.742 59 E HN 0.623 nan 8.360 nan 0.000 0.466 60 R N -0.257 120.240 120.500 -0.005 0.000 2.096 60 R HA 0.000 4.340 4.340 -0.000 0.000 0.235 60 R C 2.216 178.509 176.300 -0.010 0.000 1.127 60 R CA 1.796 57.894 56.100 -0.004 0.000 0.968 60 R CB -1.129 29.172 30.300 0.001 0.000 0.861 60 R HN 0.265 nan 8.270 nan 0.000 0.440 61 G N 0.700 109.491 108.800 -0.015 0.000 2.446 61 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 61 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 61 G C 1.420 176.308 174.900 -0.020 0.000 1.168 61 G CA 1.025 46.112 45.100 -0.020 0.000 0.771 61 G HN 0.442 nan 8.290 nan 0.000 0.551 62 K N -0.052 120.338 120.400 -0.017 0.000 2.009 62 K HA 0.010 4.330 4.320 -0.000 0.000 0.210 62 K C 2.425 179.013 176.600 -0.020 0.000 1.049 62 K CA 1.127 57.404 56.287 -0.017 0.000 0.929 62 K CB -0.372 32.120 32.500 -0.013 0.000 0.714 62 K HN 0.304 nan 8.250 nan 0.000 0.440 63 L N 0.598 121.811 121.223 -0.018 0.000 2.043 63 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 63 L C 2.432 179.282 176.870 -0.033 0.000 1.075 63 L CA 1.755 56.581 54.840 -0.022 0.000 0.752 63 L CB -0.580 41.469 42.059 -0.015 0.000 0.891 63 L HN 0.390 nan 8.230 nan 0.000 0.432 64 A N -0.348 122.454 122.820 -0.029 0.000 1.902 64 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 64 A C 2.447 179.996 177.584 -0.058 0.000 1.181 64 A CA 1.748 53.762 52.037 -0.040 0.000 0.623 64 A CB -0.775 18.210 19.000 -0.024 0.000 0.818 64 A HN 0.572 nan 8.150 nan 0.000 0.443 65 A N -0.040 122.756 122.820 -0.040 0.000 1.908 65 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 65 A C 1.898 179.444 177.584 -0.063 0.000 1.181 65 A CA 1.756 53.769 52.037 -0.041 0.000 0.627 65 A CB -0.594 18.393 19.000 -0.022 0.000 0.818 65 A HN 0.667 nan 8.150 nan 0.000 0.445 66 E N -0.105 120.063 120.200 -0.054 0.000 2.038 66 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 66 E C 1.606 178.157 176.600 -0.082 0.000 1.000 66 E CA 1.259 57.625 56.400 -0.056 0.000 0.803 66 E CB -0.317 29.360 29.700 -0.038 0.000 0.750 66 E HN 0.522 nan 8.360 nan 0.000 0.448 67 D N 0.580 120.927 120.400 -0.089 0.000 2.133 67 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 67 D C 1.842 178.007 176.300 -0.226 0.000 0.997 67 D CA 1.401 55.334 54.000 -0.112 0.000 0.840 67 D CB -0.326 40.427 40.800 -0.079 0.000 0.947 67 D HN 0.200 nan 8.370 nan 0.000 0.452 68 A N 0.747 123.402 122.820 -0.276 0.000 2.070 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 68 A C 1.836 179.183 177.584 -0.395 0.000 1.159 68 A CA 1.033 52.767 52.037 -0.505 0.000 0.656 68 A CB -0.292 18.408 19.000 -0.500 0.000 0.800 68 A HN 0.121 nan 8.150 nan 0.000 0.453 69 N N -0.005 118.569 118.700 -0.210 0.000 2.457 69 N HA 0.033 4.773 4.740 -0.000 0.000 0.180 69 N C 0.285 175.723 175.510 -0.119 0.000 1.050 69 N CA 0.253 53.225 53.050 -0.131 0.000 0.906 69 N CB -0.362 38.081 38.487 -0.073 0.000 0.968 69 N HN 0.469 nan 8.380 nan 0.000 0.445 70 L N 1.881 123.019 121.223 -0.143 0.000 2.559 70 L HA -0.010 4.330 4.340 -0.000 0.000 0.274 70 L C 1.113 177.930 176.870 -0.088 0.000 1.205 70 L CA -0.202 54.590 54.840 -0.081 0.000 0.907 70 L CB 0.145 42.197 42.059 -0.011 0.000 1.153 70 L HN 0.091 nan 8.230 nan 0.000 0.490 71 S N 1.408 117.100 115.700 -0.012 0.000 2.645 71 S HA 0.188 4.658 4.470 -0.000 0.000 0.266 71 S C 1.183 175.837 174.600 0.091 0.000 1.258 71 S CA -0.493 57.721 58.200 0.023 0.000 0.990 71 S CB 1.555 64.770 63.200 0.025 0.000 0.967 71 S HN 0.587 nan 8.310 nan 0.000 0.556 72 S N 1.317 117.080 115.700 0.105 0.000 2.374 72 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 72 S C 2.059 176.697 174.600 0.062 0.000 1.037 72 S CA 1.542 59.806 58.200 0.106 0.000 1.024 72 S CB -1.260 61.974 63.200 0.057 0.000 0.861 72 S HN 0.974 nan 8.310 nan 0.000 0.456 73 G N 0.684 109.514 108.800 0.050 0.000 2.470 73 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 73 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 73 G C 1.198 176.144 174.900 0.076 0.000 1.121 73 G CA 0.856 45.988 45.100 0.053 0.000 0.766 73 G HN 0.581 nan 8.290 nan 0.000 0.553 74 G N -0.139 108.708 108.800 0.077 0.000 2.939 74 G HA2 0.145 4.105 3.960 -0.000 0.000 0.210 74 G HA3 0.145 4.105 3.960 -0.000 0.000 0.210 74 G C 1.547 176.500 174.900 0.090 0.000 1.160 74 G CA 0.684 45.834 45.100 0.084 0.000 0.770 74 G HN 0.266 nan 8.290 nan 0.000 0.543 75 V N 1.901 121.875 119.914 0.101 0.000 2.287 75 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 75 V C 3.317 179.526 176.094 0.192 0.000 1.053 75 V CA 2.115 64.490 62.300 0.125 0.000 1.027 75 V CB -1.069 30.814 31.823 0.100 0.000 0.646 75 V HN 0.439 nan 8.190 nan 0.000 0.447 76 A N 0.633 123.487 122.820 0.056 0.000 1.896 76 A HA -0.393 3.927 4.320 -0.000 0.000 0.220 76 A C 2.233 179.849 177.584 0.053 0.000 1.206 76 A CA 2.694 54.700 52.037 -0.052 0.000 0.647 76 A CB -1.010 17.733 19.000 -0.429 0.000 0.828 76 A HN 0.648 nan 8.150 nan 0.000 0.455 77 N N 0.212 118.963 118.700 0.085 0.000 2.331 77 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 77 N C 1.798 177.370 175.510 0.104 0.000 1.019 77 N CA 1.199 54.323 53.050 0.123 0.000 0.881 77 N CB -0.273 38.313 38.487 0.165 0.000 0.972 77 N HN 0.390 nan 8.380 nan 0.000 0.435 78 A N 0.070 122.940 122.820 0.084 0.000 2.139 78 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 78 A C 1.340 178.878 177.584 -0.077 0.000 1.159 78 A CA 0.850 52.884 52.037 -0.006 0.000 0.662 78 A CB -0.866 18.093 19.000 -0.068 0.000 0.796 78 A HN 0.370 nan 8.150 nan 0.000 0.463 79 F N -0.199 119.746 119.950 -0.009 0.000 2.797 79 F HA 0.055 4.582 4.527 -0.000 0.000 0.302 79 F C 2.251 178.084 175.800 0.055 0.000 1.130 79 F CA 0.638 58.643 58.000 0.009 0.000 1.387 79 F CB -0.053 38.922 39.000 -0.042 0.000 1.107 79 F HN 0.101 nan 8.300 nan 0.000 0.577 80 S N 0.184 115.999 115.700 0.192 0.000 2.383 80 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 80 S C 2.536 177.268 174.600 0.221 0.000 1.030 80 S CA 1.381 59.695 58.200 0.190 0.000 1.002 80 S CB -0.824 62.452 63.200 0.127 0.000 0.829 80 S HN 0.538 nan 8.310 nan 0.000 0.467 81 G N 1.364 110.258 108.800 0.157 0.000 2.404 81 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.215 81 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.215 81 G C 1.600 176.590 174.900 0.151 0.000 1.174 81 G CA 0.825 46.003 45.100 0.130 0.000 0.780 81 G HN 0.569 nan 8.290 nan 0.000 0.537 82 A N 0.457 123.381 122.820 0.174 0.000 1.883 82 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 82 A C 2.216 179.946 177.584 0.243 0.000 1.186 82 A CA 1.655 53.813 52.037 0.203 0.000 0.624 82 A CB -0.683 18.467 19.000 0.250 0.000 0.822 82 A HN 0.415 nan 8.150 nan 0.000 0.444 83 F N -0.045 119.977 119.950 0.119 0.000 2.333 83 F HA 0.134 4.661 4.527 0.000 0.000 0.300 83 F C 1.816 177.673 175.800 0.095 0.000 1.083 83 F CA 1.648 59.688 58.000 0.068 0.000 1.395 83 F CB 0.089 39.114 39.000 0.042 0.000 1.056 83 F HN 0.446 nan 8.300 nan 0.000 0.529 84 G N -0.231 108.688 108.800 0.199 0.000 2.194 84 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 84 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 84 G C 0.217 175.236 174.900 0.199 0.000 0.987 84 G CA 0.324 45.496 45.100 0.121 0.000 0.635 84 G HN 1.037 nan 8.290 nan 0.000 0.520 85 S N -1.244 114.652 115.700 0.325 0.000 2.587 85 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 85 S C -3.560 171.190 174.600 0.250 0.000 1.154 85 S CA -0.844 57.521 58.200 0.275 0.000 0.824 85 S CB 2.290 65.615 63.200 0.209 0.000 1.118 85 S HN 0.137 nan 8.310 nan 0.000 0.462 86 P HA 0.389 nan 4.420 nan 0.000 0.271 86 P C -0.906 176.428 177.300 0.056 0.000 1.226 86 P CA -0.066 63.092 63.100 0.095 0.000 0.765 86 P CB 0.068 31.810 31.700 0.070 0.000 0.835 87 I N 3.880 124.471 120.570 0.034 0.000 2.313 87 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 87 I C 0.508 176.727 176.117 0.169 0.000 1.091 87 I CA 0.039 61.333 61.300 -0.010 0.000 1.216 87 I CB 0.132 38.037 38.000 -0.159 0.000 1.434 87 I HN 0.344 nan 8.210 nan 0.000 0.487 88 T N -0.486 114.149 114.554 0.135 0.000 2.883 88 T HA 0.335 4.685 4.350 -0.000 0.000 0.301 88 T C 0.656 175.265 174.700 -0.151 0.000 1.158 88 T CA -0.811 61.284 62.100 -0.007 0.000 1.007 88 T CB 1.929 70.778 68.868 -0.031 0.000 1.186 88 T HN 0.453 nan 8.240 nan 0.000 0.499 89 E N 0.403 120.351 120.200 -0.419 0.000 2.160 89 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 89 E C 1.883 178.422 176.600 -0.102 0.000 0.991 89 E CA 1.092 57.340 56.400 -0.252 0.000 0.810 89 E CB 0.013 29.550 29.700 -0.271 0.000 0.742 89 E HN 0.655 nan 8.360 nan 0.000 0.466 90 K N 0.754 121.101 120.400 -0.087 0.000 2.025 90 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 90 K C 1.333 177.926 176.600 -0.011 0.000 1.049 90 K CA 1.654 57.918 56.287 -0.039 0.000 0.933 90 K CB 0.199 32.680 32.500 -0.031 0.000 0.714 90 K HN 0.054 nan 8.250 nan 0.000 0.438 91 D N -0.842 119.556 120.400 -0.003 0.000 2.324 91 D HA 0.025 4.665 4.640 -0.000 0.000 0.212 91 D C 0.109 176.425 176.300 0.027 0.000 0.984 91 D CA 0.531 54.544 54.000 0.022 0.000 0.885 91 D CB 0.691 41.511 40.800 0.032 0.000 0.996 91 D HN 0.205 nan 8.370 nan 0.000 0.505 92 A N 1.798 124.630 122.820 0.020 0.000 3.355 92 A HA 0.315 4.635 4.320 -0.000 0.000 0.290 92 A C -1.826 175.783 177.584 0.041 0.000 0.973 92 A CA -0.914 51.140 52.037 0.029 0.000 0.933 92 A CB 0.928 19.931 19.000 0.005 0.000 1.138 92 A HN -0.135 nan 8.150 nan 0.000 0.490 93 P HA -0.210 nan 4.420 nan 0.000 0.215 93 P C 1.640 178.966 177.300 0.044 0.000 1.153 93 P CA 2.034 65.155 63.100 0.034 0.000 0.853 93 P CB 0.239 31.946 31.700 0.012 0.000 0.788 94 A N -0.019 122.819 122.820 0.029 0.000 1.883 94 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 94 A C 2.290 179.870 177.584 -0.007 0.000 1.186 94 A CA 1.668 53.714 52.037 0.014 0.000 0.624 94 A CB -1.702 17.306 19.000 0.013 0.000 0.822 94 A HN 0.152 nan 8.150 nan 0.000 0.444 95 L N -0.695 120.520 121.223 -0.015 0.000 1.989 95 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 95 L C 2.403 179.221 176.870 -0.087 0.000 1.071 95 L CA 2.568 57.360 54.840 -0.081 0.000 0.749 95 L CB -1.023 40.957 42.059 -0.131 0.000 0.890 95 L HN 0.605 nan 8.230 nan 0.000 0.431 96 H N -0.446 118.565 119.070 -0.099 0.000 2.353 96 H HA -0.226 4.330 4.556 -0.000 0.000 0.298 96 H C 2.235 177.531 175.328 -0.053 0.000 1.103 96 H CA 2.126 58.127 56.048 -0.079 0.000 1.293 96 H CB 0.298 30.024 29.762 -0.059 0.000 1.372 96 H HN 0.220 nan 8.280 nan 0.000 0.501 97 K N 0.906 121.364 120.400 0.097 0.000 2.002 97 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 97 K C 2.381 178.998 176.600 0.030 0.000 1.048 97 K CA 1.292 57.611 56.287 0.055 0.000 0.930 97 K CB -0.958 31.569 32.500 0.044 0.000 0.714 97 K HN 0.197 nan 8.250 nan 0.000 0.438 98 L N 0.868 122.102 121.223 0.018 0.000 1.991 98 L HA -0.201 4.139 4.340 -0.000 0.000 0.221 98 L C 2.062 178.986 176.870 0.090 0.000 1.079 98 L CA 1.955 56.827 54.840 0.053 0.000 0.778 98 L CB -0.656 41.344 42.059 -0.100 0.000 0.893 98 L HN 0.341 nan 8.230 nan 0.000 0.437 99 L N -1.642 119.545 121.223 -0.060 0.000 2.141 99 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 99 L C 2.297 179.111 176.870 -0.093 0.000 1.094 99 L CA 1.525 56.302 54.840 -0.106 0.000 0.763 99 L CB -1.085 40.821 42.059 -0.255 0.000 0.908 99 L HN 0.319 nan 8.230 nan 0.000 0.437 100 T N -0.964 113.524 114.554 -0.109 0.000 2.777 100 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 100 T C 1.654 176.305 174.700 -0.082 0.000 1.040 100 T CA 1.619 63.673 62.100 -0.078 0.000 1.141 100 T CB -0.364 68.493 68.868 -0.018 0.000 0.868 100 T HN 0.360 nan 8.240 nan 0.000 0.444 101 N N 0.867 119.514 118.700 -0.089 0.000 2.453 101 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 101 N C 1.698 177.043 175.510 -0.276 0.000 1.041 101 N CA 0.492 53.370 53.050 -0.288 0.000 0.900 101 N CB -0.109 38.070 38.487 -0.513 0.000 0.961 101 N HN 0.531 nan 8.380 nan 0.000 0.443 102 M N -2.095 117.544 119.600 0.065 0.000 2.371 102 M HA 0.247 4.727 4.480 -0.000 0.000 0.246 102 M C 1.092 177.376 176.300 -0.028 0.000 1.103 102 M CA 0.114 55.506 55.300 0.153 0.000 1.010 102 M CB 0.058 32.831 32.600 0.289 0.000 1.457 102 M HN -0.036 nan 8.290 nan 0.000 0.486 103 I N 1.651 122.162 120.570 -0.099 0.000 2.113 103 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 103 I C 2.329 178.328 176.117 -0.196 0.000 1.064 103 I CA 1.533 62.755 61.300 -0.129 0.000 1.320 103 I CB -0.296 37.631 38.000 -0.122 0.000 1.028 103 I HN 0.412 nan 8.210 nan 0.000 0.406 104 E N 0.092 120.051 120.200 -0.401 0.000 2.385 104 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 104 E C 1.599 177.947 176.600 -0.420 0.000 1.013 104 E CA 0.384 56.419 56.400 -0.609 0.000 0.866 104 E CB -0.254 28.646 29.700 -1.334 0.000 0.832 104 E HN 0.472 nan 8.360 nan 0.000 0.500 105 D N 1.470 121.730 120.400 -0.234 0.000 2.126 105 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 105 D C 1.822 178.125 176.300 0.006 0.000 1.001 105 D CA 1.885 55.907 54.000 0.036 0.000 0.841 105 D CB -0.108 40.732 40.800 0.068 0.000 0.949 105 D HN 0.179 nan 8.370 nan 0.000 0.446 106 A N 0.643 123.443 122.820 -0.034 0.000 1.897 106 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 106 A C 2.377 179.952 177.584 -0.014 0.000 1.181 106 A CA 2.022 54.047 52.037 -0.021 0.000 0.620 106 A CB -0.880 18.104 19.000 -0.027 0.000 0.821 106 A HN 0.318 nan 8.150 nan 0.000 0.443 107 G N -0.873 107.903 108.800 -0.040 0.000 2.408 107 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.215 107 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.215 107 G C 1.296 176.205 174.900 0.016 0.000 1.156 107 G CA 1.444 46.536 45.100 -0.013 0.000 0.793 107 G HN 0.541 nan 8.290 nan 0.000 0.535 108 D N -0.581 119.824 120.400 0.009 0.000 3.012 108 D HA 0.037 4.677 4.640 -0.000 0.000 0.284 108 D C 2.342 178.711 176.300 0.115 0.000 1.259 108 D CA -0.221 53.829 54.000 0.083 0.000 1.036 108 D CB -0.400 40.483 40.800 0.138 0.000 1.167 108 D HN -0.047 nan 8.370 nan 0.000 0.429 109 L N 1.342 122.664 121.223 0.166 0.000 2.013 109 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 109 L C 2.392 179.314 176.870 0.086 0.000 1.073 109 L CA 2.089 57.020 54.840 0.153 0.000 0.753 109 L CB -1.320 40.854 42.059 0.191 0.000 0.890 109 L HN 0.229 nan 8.230 nan 0.000 0.432 110 A N -1.984 120.874 122.820 0.063 0.000 2.119 110 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 110 A C 2.121 179.724 177.584 0.030 0.000 1.153 110 A CA 1.735 53.795 52.037 0.038 0.000 0.692 110 A CB -0.685 18.330 19.000 0.024 0.000 0.799 110 A HN 0.549 nan 8.150 nan 0.000 0.458 111 T N -4.508 110.070 114.554 0.040 0.000 2.985 111 T HA 0.157 4.507 4.350 -0.000 0.000 0.254 111 T C 1.701 176.443 174.700 0.069 0.000 1.021 111 T CA 0.415 62.536 62.100 0.036 0.000 0.957 111 T CB -0.116 68.769 68.868 0.028 0.000 1.047 111 T HN 0.393 nan 8.240 nan 0.000 0.511 112 R N 2.005 122.551 120.500 0.077 0.000 2.070 112 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 112 R C 2.627 178.980 176.300 0.090 0.000 1.137 112 R CA 2.132 58.285 56.100 0.088 0.000 0.945 112 R CB -0.497 29.854 30.300 0.085 0.000 0.845 112 R HN 0.561 nan 8.270 nan 0.000 0.430 113 S N 0.034 115.778 115.700 0.073 0.000 2.382 113 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 113 S C 2.125 176.777 174.600 0.086 0.000 1.027 113 S CA 0.930 59.167 58.200 0.062 0.000 0.991 113 S CB -0.213 63.005 63.200 0.029 0.000 0.823 113 S HN 0.464 nan 8.310 nan 0.000 0.469 114 A N 2.276 125.179 122.820 0.138 0.000 1.872 114 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 114 A C 2.226 180.036 177.584 0.377 0.000 1.187 114 A CA 1.254 53.467 52.037 0.293 0.000 0.614 114 A CB -0.589 18.622 19.000 0.351 0.000 0.826 114 A HN 0.494 nan 8.150 nan 0.000 0.442 115 K N -0.221 120.331 120.400 0.253 0.000 2.015 115 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 115 K C 1.571 178.290 176.600 0.200 0.000 1.052 115 K CA 1.975 58.404 56.287 0.236 0.000 0.937 115 K CB -0.351 32.249 32.500 0.167 0.000 0.719 115 K HN 0.412 nan 8.250 nan 0.000 0.446 116 D N -0.975 119.509 120.400 0.141 0.000 2.178 116 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 116 D C 1.827 178.161 176.300 0.058 0.000 0.974 116 D CA 1.112 55.168 54.000 0.093 0.000 0.841 116 D CB -0.246 40.598 40.800 0.074 0.000 0.953 116 D HN 0.347 nan 8.370 nan 0.000 0.478 117 H N -0.847 118.185 119.070 -0.063 0.000 2.333 117 H HA -0.100 4.456 4.556 -0.000 0.000 0.302 117 H C 1.449 176.638 175.328 -0.231 0.000 1.075 117 H CA 1.586 57.504 56.048 -0.217 0.000 1.348 117 H CB -0.083 29.437 29.762 -0.404 0.000 1.393 117 H HN 0.092 nan 8.280 nan 0.000 0.509 118 Y N -0.081 120.294 120.300 0.124 0.000 2.420 118 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 118 Y C 1.115 177.019 175.900 0.006 0.000 1.119 118 Y CA 0.743 58.870 58.100 0.045 0.000 1.229 118 Y CB -0.083 38.466 38.460 0.148 0.000 1.026 118 Y HN 0.139 nan 8.280 nan 0.000 0.554 119 M N 0.735 120.447 119.600 0.187 0.000 2.253 119 M HA -0.315 4.165 4.480 -0.000 0.000 0.199 119 M C 0.207 176.590 176.300 0.138 0.000 0.342 119 M CA 0.631 56.009 55.300 0.129 0.000 0.417 119 M CB -1.213 31.415 32.600 0.046 0.000 1.338 119 M HN 0.233 nan 8.290 nan 0.000 0.920 120 R N 1.457 122.081 120.500 0.207 0.000 2.590 120 R HA 0.305 4.645 4.340 -0.000 0.000 0.274 120 R C 0.269 176.674 176.300 0.174 0.000 1.061 120 R CA -0.387 55.818 56.100 0.174 0.000 1.081 120 R CB 0.606 31.040 30.300 0.223 0.000 0.984 120 R HN 0.256 nan 8.270 nan 0.000 0.448 121 I N 5.268 125.927 120.570 0.149 0.000 2.598 121 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 121 I C 0.976 177.217 176.117 0.207 0.000 1.140 121 I CA 0.440 61.816 61.300 0.127 0.000 1.420 121 I CB 0.131 38.207 38.000 0.126 0.000 1.387 121 I HN 0.635 nan 8.210 nan 0.000 0.553 122 R N 7.411 127.850 120.500 -0.101 0.000 2.738 122 R HA 0.103 4.443 4.340 -0.000 0.000 0.268 122 R C -1.321 174.595 176.300 -0.640 0.000 1.062 122 R CA -1.117 54.747 56.100 -0.394 0.000 1.158 122 R CB -0.071 29.901 30.300 -0.547 0.000 1.046 122 R HN 0.374 nan 8.270 nan 0.000 0.493 123 P HA -0.221 nan 4.420 nan 0.000 0.214 123 P C 1.167 178.242 177.300 -0.374 0.000 1.163 123 P CA 1.511 63.939 63.100 -1.121 0.000 0.883 123 P CB -0.229 30.681 31.700 -1.317 0.000 0.788 124 F N 0.357 120.224 119.950 -0.139 0.000 2.120 124 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 124 F C 2.096 177.910 175.800 0.025 0.000 1.095 124 F CA 1.375 59.372 58.000 -0.005 0.000 1.249 124 F CB -1.881 37.050 39.000 -0.116 0.000 0.995 124 F HN -0.091 nan 8.300 nan 0.000 0.480 125 A N 0.451 122.659 122.820 -1.020 0.000 1.898 125 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 125 A C 2.191 179.647 177.584 -0.214 0.000 1.181 125 A CA 1.332 53.063 52.037 -0.510 0.000 0.620 125 A CB -1.598 17.020 19.000 -0.636 0.000 0.819 125 A HN 0.544 nan 8.150 nan 0.000 0.442 126 F N -0.472 119.276 119.950 -0.336 0.000 2.091 126 F HA -0.248 4.279 4.527 0.000 0.000 0.299 126 F C 1.965 177.561 175.800 -0.340 0.000 1.103 126 F CA 1.991 59.817 58.000 -0.289 0.000 1.228 126 F CB -0.313 38.555 39.000 -0.219 0.000 0.984 126 F HN 0.323 nan 8.300 nan 0.000 0.477 127 Y N 0.257 120.617 120.300 0.100 0.000 2.546 127 Y HA 0.198 4.748 4.550 -0.000 0.000 0.287 127 Y C 1.854 177.755 175.900 0.003 0.000 1.158 127 Y CA 0.398 58.530 58.100 0.054 0.000 1.307 127 Y CB -0.534 37.971 38.460 0.076 0.000 1.036 127 Y HN 0.205 nan 8.280 nan 0.000 0.532 128 G N 1.109 109.960 108.800 0.085 0.000 2.273 128 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.280 128 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.280 128 G C 0.029 175.009 174.900 0.133 0.000 1.047 128 G CA 0.439 45.582 45.100 0.071 0.000 0.869 128 G HN 0.430 nan 8.290 nan 0.000 0.502 129 V N -3.576 116.462 119.914 0.205 0.000 3.182 129 V HA 0.999 5.119 4.120 -0.000 0.000 0.311 129 V C 0.589 176.811 176.094 0.213 0.000 1.221 129 V CA 0.044 62.456 62.300 0.188 0.000 1.060 129 V CB 1.511 33.452 31.823 0.196 0.000 1.164 129 V HN 1.284 nan 8.190 nan 0.000 0.466 130 S N -0.054 115.710 115.700 0.106 0.000 2.745 130 S HA 0.674 5.144 4.470 -0.000 0.000 0.292 130 S C 0.333 174.904 174.600 -0.048 0.000 1.133 130 S CA 0.147 58.337 58.200 -0.016 0.000 0.998 130 S CB 1.222 64.374 63.200 -0.080 0.000 1.087 130 S HN 1.689 nan 8.310 nan 0.000 0.551 131 T N -2.186 112.193 114.554 -0.291 0.000 2.729 131 T HA 0.112 4.462 4.350 -0.000 0.000 0.298 131 T C 1.685 176.344 174.700 -0.068 0.000 1.013 131 T CA -0.097 61.868 62.100 -0.225 0.000 0.957 131 T CB -0.220 68.294 68.868 -0.590 0.000 1.130 131 T HN 1.310 nan 8.240 nan 0.000 0.526 132 c N -0.048 118.560 118.600 0.014 0.000 2.511 132 c HA 0.180 4.750 4.570 -0.000 0.000 0.277 132 c C 1.990 176.093 174.090 0.021 0.000 1.451 132 c CA 0.285 56.622 56.329 0.014 0.000 1.735 132 c CB -2.352 40.169 42.510 0.017 0.000 1.704 132 c HN 0.895 nan 8.230 nan 0.000 0.571 133 N N 0.057 118.787 118.700 0.049 0.000 2.432 133 N HA -0.022 4.718 4.740 -0.000 0.000 0.174 133 N C 1.028 176.538 175.510 -0.000 0.000 1.037 133 N CA 0.447 53.530 53.050 0.056 0.000 0.892 133 N CB 0.113 38.724 38.487 0.206 0.000 1.049 133 N HN 0.502 nan 8.380 nan 0.000 0.442 138 D N 1.337 121.735 120.400 -0.004 0.000 2.383 138 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 138 D C -0.021 176.273 176.300 -0.010 0.000 1.170 138 D CA -0.175 53.826 54.000 0.002 0.000 0.977 138 D CB 0.935 41.746 40.800 0.019 0.000 1.120 138 D HN -0.164 nan 8.370 nan 0.000 0.481 139 K N 2.454 122.856 120.400 0.003 0.000 2.110 139 K HA 0.106 4.426 4.320 -0.000 0.000 0.260 139 K C -0.105 176.504 176.600 0.014 0.000 1.126 139 K CA -0.324 55.964 56.287 0.002 0.000 1.005 139 K CB -0.503 32.005 32.500 0.014 0.000 1.336 139 K HN 0.372 nan 8.250 nan 0.000 0.369 140 L N 2.735 123.944 121.223 -0.024 0.000 2.776 140 L HA -0.121 4.219 4.340 -0.000 0.000 0.283 140 L C 0.874 177.825 176.870 0.135 0.000 1.194 140 L CA 0.348 55.184 54.840 -0.007 0.000 0.947 140 L CB 0.032 41.920 42.059 -0.286 0.000 1.255 140 L HN 0.524 nan 8.230 nan 0.000 0.481 141 S N 2.344 118.138 115.700 0.156 0.000 2.549 141 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 141 S C 1.111 175.840 174.600 0.216 0.000 1.321 141 S CA -0.666 57.631 58.200 0.163 0.000 1.054 141 S CB 0.795 64.071 63.200 0.128 0.000 0.899 141 S HN 0.694 nan 8.310 nan 0.000 0.497 142 K N 2.934 123.402 120.400 0.112 0.000 2.486 142 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 142 K C 0.284 176.834 176.600 -0.083 0.000 1.033 142 K CA 0.627 56.887 56.287 -0.044 0.000 1.004 142 K CB 0.012 32.484 32.500 -0.047 0.000 0.798 142 K HN 0.372 nan 8.250 nan 0.000 0.495 143 N N -1.175 117.539 118.700 0.023 0.000 2.902 143 N HA 0.377 5.117 4.740 -0.000 0.000 0.268 143 N C -0.848 174.741 175.510 0.131 0.000 1.450 143 N CA 0.064 53.157 53.050 0.071 0.000 0.819 143 N CB 1.774 40.301 38.487 0.066 0.000 1.540 143 N HN 0.096 nan 8.380 nan 0.000 0.545 144 G N -0.278 108.619 108.800 0.162 0.000 2.341 144 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 144 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 144 G C 0.865 175.935 174.900 0.284 0.000 1.021 144 G CA 1.139 46.364 45.100 0.209 0.000 0.905 144 G HN 0.429 nan 8.290 nan 0.000 0.508 145 S N -1.387 114.508 115.700 0.324 0.000 2.382 145 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 145 S C 0.944 175.845 174.600 0.501 0.000 1.027 145 S CA 1.123 59.614 58.200 0.484 0.000 0.991 145 S CB -0.069 63.404 63.200 0.456 0.000 0.823 145 S HN 0.697 nan 8.310 nan 0.000 0.469 146 Y N 3.381 123.834 120.300 0.255 0.000 2.334 146 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 146 Y C -2.511 173.487 175.900 0.163 0.000 0.960 146 Y CA -2.844 55.352 58.100 0.161 0.000 1.164 146 Y CB 1.361 39.874 38.460 0.087 0.000 1.155 146 Y HN 0.117 nan 8.280 nan 0.000 0.478 147 P HA 0.078 nan 4.420 nan 0.000 0.279 147 P C -0.729 176.471 177.300 -0.168 0.000 1.276 147 P CA -0.539 62.322 63.100 -0.398 0.000 0.801 147 P CB 1.295 32.726 31.700 -0.449 0.000 1.127 148 S N -0.440 115.061 115.700 -0.333 0.000 2.443 148 S HA 0.239 4.709 4.470 -0.000 0.000 0.284 148 S C 1.795 176.322 174.600 -0.122 0.000 1.206 148 S CA 0.054 57.996 58.200 -0.430 0.000 1.074 148 S CB -1.066 61.651 63.200 -0.805 0.000 0.963 148 S HN 0.554 nan 8.310 nan 0.000 0.501 149 G N 3.564 112.379 108.800 0.025 0.000 2.418 149 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 149 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 149 G C 1.223 176.163 174.900 0.067 0.000 1.158 149 G CA 1.067 46.199 45.100 0.053 0.000 0.771 149 G HN 0.914 nan 8.290 nan 0.000 0.545 150 H N 0.744 119.841 119.070 0.045 0.000 2.319 150 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 150 H C 2.691 178.033 175.328 0.023 0.000 1.097 150 H CA 2.333 58.403 56.048 0.037 0.000 1.285 150 H CB -0.267 29.527 29.762 0.052 0.000 1.368 150 H HN 0.286 nan 8.280 nan 0.000 0.495 151 T N -1.132 113.402 114.554 -0.032 0.000 2.777 151 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 151 T C 2.268 176.953 174.700 -0.024 0.000 1.040 151 T CA 1.276 63.331 62.100 -0.076 0.000 1.141 151 T CB -0.580 68.230 68.868 -0.096 0.000 0.868 151 T HN 0.364 nan 8.240 nan 0.000 0.444 152 S N 0.912 116.596 115.700 -0.025 0.000 2.365 152 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 152 S C 2.016 176.638 174.600 0.037 0.000 1.039 152 S CA 1.238 59.455 58.200 0.027 0.000 1.033 152 S CB -0.579 62.621 63.200 -0.000 0.000 0.887 152 S HN 0.476 nan 8.310 nan 0.000 0.447 153 I N 1.183 121.735 120.570 -0.029 0.000 2.163 153 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 153 I C 2.724 178.828 176.117 -0.020 0.000 1.085 153 I CA 1.338 62.608 61.300 -0.050 0.000 1.347 153 I CB -0.873 37.077 38.000 -0.085 0.000 1.044 153 I HN 0.444 nan 8.210 nan 0.000 0.408 154 G N -0.231 108.530 108.800 -0.065 0.000 2.422 154 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 154 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 154 G C 1.551 176.637 174.900 0.309 0.000 1.146 154 G CA 0.174 45.342 45.100 0.113 0.000 0.769 154 G HN 0.526 nan 8.290 nan 0.000 0.547 155 W N 1.320 122.635 121.300 0.026 0.000 2.408 155 W HA -0.001 4.659 4.660 -0.000 0.000 0.311 155 W C 2.690 179.222 176.519 0.022 0.000 1.190 155 W CA 1.226 58.601 57.345 0.049 0.000 1.321 155 W CB -0.101 29.364 29.460 0.008 0.000 1.143 155 W HN 0.318 nan 8.180 nan 0.000 0.501 156 A N 0.702 123.516 122.820 -0.010 0.000 1.917 156 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 156 A C 1.834 179.294 177.584 -0.207 0.000 1.182 156 A CA 2.809 54.765 52.037 -0.135 0.000 0.633 156 A CB -1.345 17.624 19.000 -0.052 0.000 0.819 156 A HN 0.340 nan 8.150 nan 0.000 0.448 157 T N 0.328 114.770 114.554 -0.185 0.000 2.746 157 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 157 T C 2.227 176.564 174.700 -0.604 0.000 1.039 157 T CA 1.663 63.549 62.100 -0.356 0.000 1.142 157 T CB -0.540 68.112 68.868 -0.360 0.000 0.866 157 T HN 0.642 nan 8.240 nan 0.000 0.444 158 A N 1.537 124.041 122.820 -0.527 0.000 1.883 158 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 158 A C 2.325 179.616 177.584 -0.489 0.000 1.186 158 A CA 1.384 53.113 52.037 -0.514 0.000 0.624 158 A CB -0.986 17.894 19.000 -0.200 0.000 0.822 158 A HN 0.491 nan 8.150 nan 0.000 0.444 159 L N -0.634 120.240 121.223 -0.581 0.000 2.013 159 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 159 L C 2.486 179.226 176.870 -0.217 0.000 1.073 159 L CA 1.390 55.985 54.840 -0.408 0.000 0.753 159 L CB -0.707 41.115 42.059 -0.395 0.000 0.890 159 L HN 0.256 nan 8.230 nan 0.000 0.432 160 V N -0.301 119.496 119.914 -0.194 0.000 2.453 160 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 160 V C 2.394 178.391 176.094 -0.163 0.000 1.048 160 V CA 1.218 63.459 62.300 -0.098 0.000 1.049 160 V CB -0.220 31.583 31.823 -0.033 0.000 0.672 160 V HN 0.332 nan 8.190 nan 0.000 0.457 161 L N 0.127 121.184 121.223 -0.276 0.000 2.042 161 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 161 L C 2.746 179.550 176.870 -0.110 0.000 1.076 161 L CA 1.727 56.428 54.840 -0.232 0.000 0.749 161 L CB -0.720 41.101 42.059 -0.397 0.000 0.893 161 L HN 0.396 nan 8.230 nan 0.000 0.432 162 A N -0.407 122.324 122.820 -0.148 0.000 1.908 162 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 162 A C 2.227 179.755 177.584 -0.093 0.000 1.181 162 A CA 2.043 54.015 52.037 -0.109 0.000 0.627 162 A CB -0.572 18.352 19.000 -0.127 0.000 0.818 162 A HN 0.516 nan 8.150 nan 0.000 0.445 163 E N -0.351 119.800 120.200 -0.082 0.000 2.110 163 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 163 E C 1.821 178.378 176.600 -0.072 0.000 0.988 163 E CA 1.257 57.628 56.400 -0.049 0.000 0.804 163 E CB -0.191 29.515 29.700 0.011 0.000 0.745 163 E HN 0.706 nan 8.360 nan 0.000 0.458 164 I N 0.626 121.129 120.570 -0.113 0.000 2.353 164 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 164 I C 1.213 177.094 176.117 -0.393 0.000 1.119 164 I CA 0.577 61.764 61.300 -0.187 0.000 1.417 164 I CB 0.066 37.967 38.000 -0.165 0.000 1.078 164 I HN 0.014 nan 8.210 nan 0.000 0.421 165 N N 0.747 119.226 118.700 -0.368 0.000 2.844 165 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 165 N C -1.822 173.562 175.510 -0.211 0.000 1.574 165 N CA -2.158 50.604 53.050 -0.481 0.000 0.838 165 N CB 0.627 38.514 38.487 -0.999 0.000 1.177 165 N HN -0.065 nan 8.380 nan 0.000 0.495 166 P HA -0.168 nan 4.420 nan 0.000 0.220 166 P C 1.130 178.404 177.300 -0.042 0.000 1.148 166 P CA 0.885 63.949 63.100 -0.061 0.000 0.803 166 P CB 0.570 32.249 31.700 -0.035 0.000 0.782 167 Q N 0.041 119.821 119.800 -0.034 0.000 2.197 167 Q HA -0.128 4.212 4.340 -0.000 0.000 0.207 167 Q C 1.654 177.636 176.000 -0.029 0.000 0.984 167 Q CA 1.380 57.172 55.803 -0.018 0.000 0.869 167 Q CB -0.193 28.548 28.738 0.005 0.000 0.906 167 Q HN 0.394 nan 8.270 nan 0.000 0.426 168 R N 0.254 120.715 120.500 -0.064 0.000 2.586 168 R HA 0.060 4.400 4.340 -0.000 0.000 0.336 168 R C 1.878 178.167 176.300 -0.019 0.000 1.060 168 R CA -0.041 56.033 56.100 -0.044 0.000 1.079 168 R CB 0.344 30.599 30.300 -0.074 0.000 1.317 168 R HN 0.347 nan 8.270 nan 0.000 0.568 169 Q N 0.366 120.150 119.800 -0.026 0.000 2.152 169 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 169 Q C 0.964 176.975 176.000 0.020 0.000 0.985 169 Q CA 1.504 57.298 55.803 -0.015 0.000 0.863 169 Q CB -0.203 28.519 28.738 -0.026 0.000 0.904 169 Q HN 0.224 nan 8.270 nan 0.000 0.422 170 N N 0.853 119.568 118.700 0.027 0.000 2.216 170 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 170 N C 1.451 177.004 175.510 0.073 0.000 1.017 170 N CA 1.538 54.616 53.050 0.047 0.000 0.861 170 N CB -0.025 38.482 38.487 0.033 0.000 0.986 170 N HN 0.422 nan 8.380 nan 0.000 0.428 171 E N 1.157 121.399 120.200 0.070 0.000 2.072 171 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 171 E C 2.102 178.791 176.600 0.148 0.000 0.985 171 E CA 0.529 56.986 56.400 0.094 0.000 0.801 171 E CB -0.145 29.603 29.700 0.080 0.000 0.750 171 E HN 0.322 nan 8.360 nan 0.000 0.452 172 I N 0.601 121.266 120.570 0.159 0.000 2.127 172 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 172 I C 2.180 178.457 176.117 0.268 0.000 1.075 172 I CA 1.209 62.654 61.300 0.243 0.000 1.334 172 I CB -0.383 37.699 38.000 0.136 0.000 1.040 172 I HN 0.103 nan 8.210 nan 0.000 0.405 173 L N 0.312 121.625 121.223 0.150 0.000 2.083 173 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 173 L C 2.573 179.673 176.870 0.382 0.000 1.083 173 L CA 1.159 56.116 54.840 0.194 0.000 0.752 173 L CB -0.564 41.585 42.059 0.151 0.000 0.899 173 L HN 0.162 nan 8.230 nan 0.000 0.433 174 K N 0.482 121.035 120.400 0.256 0.000 2.057 174 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 174 K C 2.172 178.925 176.600 0.254 0.000 1.050 174 K CA 1.184 57.614 56.287 0.238 0.000 0.935 174 K CB -0.156 32.421 32.500 0.129 0.000 0.715 174 K HN -0.074 nan 8.250 nan 0.000 0.439 175 R N 0.133 120.747 120.500 0.190 0.000 2.080 175 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 175 R C 2.172 178.474 176.300 0.003 0.000 1.137 175 R CA 2.260 58.384 56.100 0.040 0.000 0.943 175 R CB -1.320 28.941 30.300 -0.065 0.000 0.846 175 R HN 0.331 nan 8.270 nan 0.000 0.431 176 G N -0.773 108.201 108.800 0.290 0.000 2.513 176 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 176 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 176 G C 1.518 176.707 174.900 0.482 0.000 1.160 176 G CA 1.191 46.579 45.100 0.479 0.000 0.767 176 G HN 0.503 nan 8.290 nan 0.000 0.571 177 Y N 1.289 121.853 120.300 0.440 0.000 2.128 177 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 177 Y C 2.999 178.951 175.900 0.086 0.000 1.154 177 Y CA 2.088 60.312 58.100 0.207 0.000 1.149 177 Y CB 0.133 38.688 38.460 0.157 0.000 0.976 177 Y HN 0.162 nan 8.280 nan 0.000 0.505 178 E N 0.317 120.646 120.200 0.215 0.000 2.110 178 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 178 E C 2.331 178.934 176.600 0.006 0.000 0.988 178 E CA 1.139 57.593 56.400 0.091 0.000 0.804 178 E CB -0.540 29.215 29.700 0.091 0.000 0.745 178 E HN 0.557 nan 8.360 nan 0.000 0.458 179 L N 0.275 121.488 121.223 -0.017 0.000 1.997 179 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 179 L C 2.530 179.432 176.870 0.054 0.000 1.074 179 L CA 1.700 56.542 54.840 0.004 0.000 0.763 179 L CB -0.949 41.076 42.059 -0.056 0.000 0.890 179 L HN 0.218 nan 8.230 nan 0.000 0.434 180 G N -1.337 107.451 108.800 -0.020 0.000 2.418 180 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 180 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 180 G C 1.491 176.355 174.900 -0.060 0.000 1.158 180 G CA 0.247 45.317 45.100 -0.051 0.000 0.771 180 G HN 0.284 nan 8.290 nan 0.000 0.545 181 Q N 0.957 120.688 119.800 -0.115 0.000 2.124 181 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 181 Q C 2.916 178.917 176.000 0.003 0.000 0.977 181 Q CA 1.181 56.951 55.803 -0.055 0.000 0.850 181 Q CB -0.737 27.986 28.738 -0.026 0.000 0.901 181 Q HN 0.428 nan 8.270 nan 0.000 0.429 182 S N 0.891 116.592 115.700 0.001 0.000 2.365 182 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 182 S C 1.783 176.382 174.600 -0.002 0.000 1.039 182 S CA 1.084 59.279 58.200 -0.008 0.000 1.033 182 S CB -0.058 63.124 63.200 -0.030 0.000 0.887 182 S HN 0.315 nan 8.310 nan 0.000 0.447 183 R N 0.769 121.284 120.500 0.025 0.000 2.127 183 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 183 R C 2.201 178.618 176.300 0.195 0.000 1.134 183 R CA 0.818 56.981 56.100 0.105 0.000 0.975 183 R CB -1.345 29.086 30.300 0.218 0.000 0.865 183 R HN 0.392 nan 8.270 nan 0.000 0.447 184 V N 1.313 121.309 119.914 0.136 0.000 2.323 184 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 184 V C 2.437 178.580 176.094 0.081 0.000 1.041 184 V CA 1.395 63.777 62.300 0.136 0.000 1.025 184 V CB -0.444 31.445 31.823 0.110 0.000 0.656 184 V HN 0.123 nan 8.190 nan 0.000 0.451 185 I N -0.298 120.296 120.570 0.039 0.000 2.194 185 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 185 I C 2.485 178.596 176.117 -0.009 0.000 1.093 185 I CA 1.791 63.086 61.300 -0.010 0.000 1.355 185 I CB -0.451 37.543 38.000 -0.010 0.000 1.046 185 I HN 0.400 nan 8.210 nan 0.000 0.413 186 c N 0.734 119.378 118.600 0.073 0.000 2.539 186 c HA 0.246 4.816 4.570 -0.000 0.000 0.268 186 c C 1.948 176.162 174.090 0.207 0.000 1.395 186 c CA 0.756 57.174 56.329 0.148 0.000 1.757 186 c CB -1.507 41.133 42.510 0.217 0.000 1.851 186 c HN 0.821 nan 8.230 nan 0.000 0.545 187 G N -0.975 107.942 108.800 0.195 0.000 2.159 187 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.227 187 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.227 187 G C 0.412 175.425 174.900 0.188 0.000 0.986 187 G CA 0.506 45.737 45.100 0.220 0.000 0.651 187 G HN 0.566 nan 8.290 nan 0.000 0.523 188 Y N -0.007 120.332 120.300 0.065 0.000 2.337 188 Y HA 0.210 4.760 4.550 -0.000 0.000 0.293 188 Y C 1.681 177.394 175.900 -0.312 0.000 1.123 188 Y CA 1.308 59.402 58.100 -0.010 0.000 1.201 188 Y CB 0.309 38.737 38.460 -0.055 0.000 1.011 188 Y HN 0.372 nan 8.280 nan 0.000 0.545 189 H N -2.492 116.668 119.070 0.151 0.000 2.930 189 H HA 0.103 4.659 4.556 -0.000 0.000 0.371 189 H C -1.317 174.024 175.328 0.022 0.000 1.169 189 H CA -1.693 54.390 56.048 0.058 0.000 1.157 189 H CB 0.642 30.497 29.762 0.155 0.000 1.789 189 H HN 0.021 nan 8.280 nan 0.000 0.547 190 W N 1.865 123.364 121.300 0.331 0.000 2.158 190 W HA 0.012 4.672 4.660 -0.000 0.000 0.339 190 W C 1.890 178.514 176.519 0.175 0.000 1.294 190 W CA -0.151 57.326 57.345 0.220 0.000 1.231 190 W CB 0.665 30.237 29.460 0.186 0.000 1.143 190 W HN 0.667 nan 8.180 nan 0.000 0.571 191 Q N 1.700 121.733 119.800 0.388 0.000 2.152 191 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 191 Q C 2.160 178.261 176.000 0.168 0.000 0.985 191 Q CA 2.843 58.770 55.803 0.208 0.000 0.863 191 Q CB -0.423 28.404 28.738 0.148 0.000 0.904 191 Q HN 0.543 nan 8.270 nan 0.000 0.422 192 S N -0.521 115.311 115.700 0.219 0.000 2.419 192 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 192 S C 1.324 176.095 174.600 0.285 0.000 1.016 192 S CA 1.145 59.472 58.200 0.211 0.000 0.974 192 S CB -0.334 62.971 63.200 0.176 0.000 0.786 192 S HN 0.412 nan 8.310 nan 0.000 0.492 193 D N 1.501 122.103 120.400 0.336 0.000 2.144 193 D HA -0.000 4.640 4.640 -0.000 0.000 0.200 193 D C 2.082 178.328 176.300 -0.091 0.000 0.978 193 D CA 0.851 54.962 54.000 0.185 0.000 0.833 193 D CB -0.393 40.550 40.800 0.239 0.000 0.961 193 D HN 0.359 nan 8.370 nan 0.000 0.470 194 V N 1.624 121.510 119.914 -0.047 0.000 2.379 194 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 194 V C 1.863 177.852 176.094 -0.176 0.000 1.044 194 V CA 1.491 63.710 62.300 -0.135 0.000 1.036 194 V CB -0.273 31.501 31.823 -0.082 0.000 0.664 194 V HN 0.024 nan 8.190 nan 0.000 0.453 195 D N 0.862 121.196 120.400 -0.110 0.000 2.084 195 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 195 D C 2.253 178.479 176.300 -0.124 0.000 0.990 195 D CA 1.752 55.682 54.000 -0.117 0.000 0.826 195 D CB -0.478 40.302 40.800 -0.034 0.000 0.971 195 D HN 0.414 nan 8.370 nan 0.000 0.453 196 A N 1.103 123.859 122.820 -0.105 0.000 1.948 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 196 A C 2.312 179.768 177.584 -0.214 0.000 1.177 196 A CA 2.486 54.407 52.037 -0.194 0.000 0.636 196 A CB -0.720 17.984 19.000 -0.493 0.000 0.815 196 A HN 0.260 nan 8.150 nan 0.000 0.449 197 A N -0.093 122.593 122.820 -0.222 0.000 1.930 197 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 197 A C 2.193 179.713 177.584 -0.106 0.000 1.175 197 A CA 1.372 53.309 52.037 -0.167 0.000 0.627 197 A CB -0.448 18.450 19.000 -0.171 0.000 0.815 197 A HN 0.595 nan 8.150 nan 0.000 0.443 198 R N -0.404 119.976 120.500 -0.200 0.000 2.120 198 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 198 R C 1.940 178.188 176.300 -0.086 0.000 1.123 198 R CA 1.369 57.292 56.100 -0.295 0.000 0.975 198 R CB -0.712 29.101 30.300 -0.813 0.000 0.866 198 R HN 0.406 nan 8.270 nan 0.000 0.446 199 V N 1.360 121.226 119.914 -0.081 0.000 2.255 199 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 199 V C 2.558 178.675 176.094 0.039 0.000 1.051 199 V CA 2.090 64.390 62.300 -0.001 0.000 1.018 199 V CB -0.704 31.107 31.823 -0.020 0.000 0.641 199 V HN 0.296 nan 8.190 nan 0.000 0.445 200 V N -0.136 119.782 119.914 0.007 0.000 2.626 200 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 200 V C 2.390 178.518 176.094 0.056 0.000 1.067 200 V CA 2.042 64.355 62.300 0.021 0.000 1.081 200 V CB -1.670 30.148 31.823 -0.008 0.000 0.686 200 V HN 0.433 nan 8.190 nan 0.000 0.468 201 G N 1.048 109.910 108.800 0.102 0.000 2.408 201 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 201 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 201 G C 1.849 176.857 174.900 0.180 0.000 1.150 201 G CA 1.477 46.672 45.100 0.158 0.000 0.776 201 G HN 0.790 nan 8.290 nan 0.000 0.542 202 S N 1.298 117.166 115.700 0.280 0.000 2.368 202 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 202 S C 2.636 177.284 174.600 0.081 0.000 1.029 202 S CA 1.509 59.823 58.200 0.190 0.000 0.988 202 S CB -0.537 62.833 63.200 0.284 0.000 0.838 202 S HN 0.571 nan 8.310 nan 0.000 0.462 203 A N 1.292 124.153 122.820 0.068 0.000 1.908 203 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 203 A C 2.470 180.057 177.584 0.006 0.000 1.181 203 A CA 1.645 53.701 52.037 0.032 0.000 0.627 203 A CB -1.314 17.704 19.000 0.029 0.000 0.818 203 A HN 0.612 nan 8.150 nan 0.000 0.445 204 V N -0.094 119.821 119.914 0.002 0.000 2.515 204 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 204 V C 2.352 178.390 176.094 -0.094 0.000 1.058 204 V CA 2.122 64.401 62.300 -0.036 0.000 1.064 204 V CB -0.278 31.530 31.823 -0.024 0.000 0.675 204 V HN 0.341 nan 8.190 nan 0.000 0.461 205 V N 0.507 120.377 119.914 -0.073 0.000 2.759 205 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 205 V C 2.712 178.821 176.094 0.024 0.000 1.080 205 V CA 1.594 63.835 62.300 -0.099 0.000 1.101 205 V CB -1.158 30.642 31.823 -0.038 0.000 0.698 205 V HN 0.632 nan 8.190 nan 0.000 0.477 206 A N 0.763 123.586 122.820 0.004 0.000 1.858 206 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 206 A C 2.449 180.028 177.584 -0.008 0.000 1.190 206 A CA 2.561 54.601 52.037 0.005 0.000 0.617 206 A CB -1.089 17.902 19.000 -0.015 0.000 0.827 206 A HN 0.516 nan 8.150 nan 0.000 0.443 207 T N 0.779 115.303 114.554 -0.050 0.000 2.759 207 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 207 T C 1.787 176.393 174.700 -0.157 0.000 1.042 207 T CA 1.478 63.534 62.100 -0.072 0.000 1.140 207 T CB -0.490 68.344 68.868 -0.057 0.000 0.864 207 T HN 0.360 nan 8.240 nan 0.000 0.455 208 L N 0.169 121.187 121.223 -0.341 0.000 2.046 208 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 208 L C 2.554 178.994 176.870 -0.717 0.000 1.077 208 L CA 1.598 55.952 54.840 -0.810 0.000 0.747 208 L CB -0.747 40.412 42.059 -1.499 0.000 0.896 208 L HN 0.339 nan 8.230 nan 0.000 0.432 209 H N -1.009 117.834 119.070 -0.377 0.000 2.518 209 H HA -0.121 4.435 4.556 0.000 0.000 0.289 209 H C 2.264 177.590 175.328 -0.004 0.000 1.051 209 H CA 1.569 57.597 56.048 -0.034 0.000 1.280 209 H CB -0.113 29.646 29.762 -0.004 0.000 1.380 209 H HN 0.400 nan 8.280 nan 0.000 0.566 210 T N -2.311 112.270 114.554 0.045 0.000 3.113 210 T HA -0.079 4.271 4.350 -0.000 0.000 0.256 210 T C 0.902 175.617 174.700 0.025 0.000 1.131 210 T CA -0.158 61.962 62.100 0.033 0.000 1.074 210 T CB -0.086 68.789 68.868 0.012 0.000 0.944 210 T HN 0.189 nan 8.240 nan 0.000 0.516 211 N N 2.014 120.718 118.700 0.008 0.000 2.426 211 N HA 0.213 4.953 4.740 -0.000 0.000 0.257 211 N C -2.163 173.378 175.510 0.051 0.000 1.002 211 N CA -1.951 51.112 53.050 0.022 0.000 0.942 211 N CB 2.139 40.615 38.487 -0.017 0.000 1.112 211 N HN -0.039 nan 8.380 nan 0.000 0.499 212 P HA -0.117 nan 4.420 nan 0.000 0.215 212 P C 0.930 178.253 177.300 0.039 0.000 1.157 212 P CA 1.469 64.595 63.100 0.043 0.000 0.874 212 P CB 0.202 31.929 31.700 0.045 0.000 0.790 213 A N -1.106 121.765 122.820 0.085 0.000 1.877 213 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 213 A C 2.161 179.759 177.584 0.024 0.000 1.186 213 A CA 1.476 53.593 52.037 0.132 0.000 0.620 213 A CB -1.872 17.315 19.000 0.311 0.000 0.822 213 A HN 0.158 nan 8.150 nan 0.000 0.443 214 F N 0.813 120.509 119.950 -0.423 0.000 2.095 214 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 214 F C 2.503 178.073 175.800 -0.383 0.000 1.104 214 F CA 2.404 59.922 58.000 -0.804 0.000 1.232 214 F CB -0.447 37.935 39.000 -1.029 0.000 0.987 214 F HN 0.333 nan 8.300 nan 0.000 0.475 215 Q N -0.113 119.590 119.800 -0.161 0.000 2.077 215 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 215 Q C 2.238 178.113 176.000 -0.208 0.000 0.989 215 Q CA 2.358 58.058 55.803 -0.172 0.000 0.853 215 Q CB -0.413 28.314 28.738 -0.019 0.000 0.907 215 Q HN 0.610 nan 8.270 nan 0.000 0.418 216 Q N 0.069 119.793 119.800 -0.127 0.000 2.084 216 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 216 Q C 2.128 178.054 176.000 -0.123 0.000 0.978 216 Q CA 1.326 57.074 55.803 -0.092 0.000 0.844 216 Q CB -0.119 28.600 28.738 -0.032 0.000 0.898 216 Q HN 0.219 nan 8.270 nan 0.000 0.426 217 Q N 0.810 120.515 119.800 -0.158 0.000 2.124 217 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 217 Q C 1.818 177.659 176.000 -0.265 0.000 0.977 217 Q CA 1.031 56.740 55.803 -0.157 0.000 0.850 217 Q CB -0.242 28.470 28.738 -0.042 0.000 0.901 217 Q HN 0.332 nan 8.270 nan 0.000 0.429 218 L N 0.304 121.233 121.223 -0.491 0.000 2.017 218 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 218 L C 2.010 178.736 176.870 -0.240 0.000 1.073 218 L CA 1.925 56.476 54.840 -0.481 0.000 0.745 218 L CB -0.647 40.947 42.059 -0.774 0.000 0.894 218 L HN 0.285 nan 8.230 nan 0.000 0.432 219 Q N -0.440 119.250 119.800 -0.183 0.000 2.077 219 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 219 Q C 2.157 178.125 176.000 -0.053 0.000 0.989 219 Q CA 2.361 58.112 55.803 -0.087 0.000 0.853 219 Q CB -0.253 28.448 28.738 -0.061 0.000 0.907 219 Q HN 0.532 nan 8.270 nan 0.000 0.418 220 K N 0.205 120.567 120.400 -0.063 0.000 2.032 220 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 220 K C 2.193 178.789 176.600 -0.007 0.000 1.048 220 K CA 1.239 57.510 56.287 -0.027 0.000 0.927 220 K CB -0.298 32.187 32.500 -0.026 0.000 0.712 220 K HN 0.184 nan 8.250 nan 0.000 0.441 221 A N 2.224 125.020 122.820 -0.041 0.000 1.902 221 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 221 A C 2.001 179.630 177.584 0.074 0.000 1.181 221 A CA 1.609 53.641 52.037 -0.007 0.000 0.623 221 A CB -0.352 18.596 19.000 -0.085 0.000 0.818 221 A HN 0.231 nan 8.150 nan 0.000 0.443 222 K N -0.330 120.092 120.400 0.035 0.000 2.009 222 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 222 K C 2.357 179.049 176.600 0.153 0.000 1.049 222 K CA 1.309 57.661 56.287 0.109 0.000 0.929 222 K CB -0.412 32.115 32.500 0.046 0.000 0.714 222 K HN 0.443 nan 8.250 nan 0.000 0.440 223 A N 1.679 124.549 122.820 0.082 0.000 1.908 223 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 223 A C 2.122 179.761 177.584 0.092 0.000 1.181 223 A CA 1.911 53.992 52.037 0.073 0.000 0.627 223 A CB -0.561 18.462 19.000 0.037 0.000 0.818 223 A HN 0.487 nan 8.150 nan 0.000 0.445 224 E N -1.357 118.907 120.200 0.106 0.000 2.058 224 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 224 E C 1.808 178.520 176.600 0.188 0.000 0.997 224 E CA 1.497 57.971 56.400 0.122 0.000 0.801 224 E CB -0.314 29.448 29.700 0.104 0.000 0.746 224 E HN 0.572 nan 8.360 nan 0.000 0.450 225 F N 1.262 121.276 119.950 0.107 0.000 2.134 225 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 225 F C 2.131 178.037 175.800 0.177 0.000 1.097 225 F CA 1.578 59.683 58.000 0.174 0.000 1.264 225 F CB -0.597 38.505 39.000 0.170 0.000 1.001 225 F HN 0.120 nan 8.300 nan 0.000 0.479 226 A N 0.067 122.925 122.820 0.062 0.000 1.908 226 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 226 A C 2.070 179.589 177.584 -0.108 0.000 1.181 226 A CA 1.873 53.878 52.037 -0.054 0.000 0.627 226 A CB -0.728 18.294 19.000 0.036 0.000 0.818 226 A HN 0.512 nan 8.150 nan 0.000 0.445 227 Q N -0.659 119.119 119.800 -0.037 0.000 2.172 227 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 227 Q C 1.867 177.814 176.000 -0.087 0.000 0.964 227 Q CA 1.471 57.246 55.803 -0.047 0.000 0.855 227 Q CB -0.956 27.779 28.738 -0.004 0.000 0.918 227 Q HN 0.945 nan 8.270 nan 0.000 0.444 228 H N 1.462 120.436 119.070 -0.160 0.000 2.390 228 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 228 H C 0.820 175.993 175.328 -0.257 0.000 1.106 228 H CA 1.223 57.155 56.048 -0.194 0.000 1.297 228 H CB 0.499 30.140 29.762 -0.202 0.000 1.375 228 H HN 0.182 nan 8.280 nan 0.000 0.509 229 Q N 1.456 120.913 119.800 -0.571 0.000 2.547 229 Q HA -0.016 4.324 4.340 -0.000 0.000 0.217 229 Q C 0.749 176.553 176.000 -0.326 0.000 0.978 229 Q CA 0.525 56.020 55.803 -0.513 0.000 0.962 229 Q CB -0.121 28.374 28.738 -0.405 0.000 0.990 229 Q HN 0.518 nan 8.270 nan 0.000 0.538 230 K N 0.000 120.229 120.400 -0.285 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 230 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 230 K CB 0.000 32.413 32.500 -0.144 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543