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 1cz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.098 52.037 0.101 0.000 0.836 2 A CB 0.000 19.117 19.000 0.195 0.000 0.831 3 L N 2.670 123.917 121.223 0.040 0.000 2.461 3 L HA 0.375 4.711 4.340 -0.007 0.000 0.272 3 L C 1.232 178.103 176.870 0.000 0.000 1.197 3 L CA 0.353 55.187 54.840 -0.010 0.000 0.836 3 L CB 0.876 42.880 42.059 -0.093 0.000 1.105 3 L HN 0.779 nan 8.230 nan 0.000 0.477 4 T N -1.693 112.859 114.554 -0.004 0.000 2.816 4 T HA 0.124 4.470 4.350 -0.007 0.000 0.282 4 T C 0.925 175.612 174.700 -0.022 0.000 0.993 4 T CA -0.552 61.544 62.100 -0.006 0.000 0.994 4 T CB 0.731 69.597 68.868 -0.003 0.000 1.025 4 T HN 0.596 nan 8.240 nan 0.000 0.529 5 N N 0.251 118.937 118.700 -0.023 0.000 2.166 5 N HA -0.122 4.614 4.740 -0.007 0.000 0.186 5 N C 2.202 177.683 175.510 -0.049 0.000 1.019 5 N CA 0.939 53.966 53.050 -0.038 0.000 0.856 5 N CB -0.279 38.189 38.487 -0.032 0.000 0.993 5 N HN 0.781 nan 8.380 nan 0.000 0.426 6 A N 1.195 123.993 122.820 -0.036 0.000 1.930 6 A HA -0.175 4.141 4.320 -0.007 0.000 0.217 6 A C 2.045 179.604 177.584 -0.043 0.000 1.175 6 A CA 1.185 53.199 52.037 -0.038 0.000 0.627 6 A CB -0.389 18.596 19.000 -0.025 0.000 0.815 6 A HN 0.308 nan 8.150 nan 0.000 0.443 7 Q N -0.700 119.078 119.800 -0.037 0.000 2.119 7 Q HA -0.048 4.288 4.340 -0.007 0.000 0.201 7 Q C 1.921 177.881 176.000 -0.067 0.000 0.972 7 Q CA 1.332 57.113 55.803 -0.036 0.000 0.847 7 Q CB -0.253 28.471 28.738 -0.023 0.000 0.903 7 Q HN 0.750 nan 8.270 nan 0.000 0.433 8 I N 0.313 120.829 120.570 -0.091 0.000 2.315 8 I HA -0.266 3.900 4.170 -0.007 0.000 0.248 8 I C 1.977 177.984 176.117 -0.183 0.000 1.117 8 I CA 0.886 62.093 61.300 -0.155 0.000 1.404 8 I CB -0.090 37.819 38.000 -0.152 0.000 1.071 8 I HN 0.181 nan 8.210 nan 0.000 0.419 9 L N 0.403 121.546 121.223 -0.134 0.000 2.083 9 L HA -0.187 4.149 4.340 -0.007 0.000 0.209 9 L C 2.813 179.616 176.870 -0.112 0.000 1.083 9 L CA 1.327 56.088 54.840 -0.131 0.000 0.752 9 L CB -0.634 41.368 42.059 -0.096 0.000 0.899 9 L HN 0.235 nan 8.230 nan 0.000 0.433 10 A N -0.544 122.228 122.820 -0.080 0.000 1.933 10 A HA -0.147 4.169 4.320 -0.007 0.000 0.218 10 A C 2.320 179.878 177.584 -0.043 0.000 1.175 10 A CA 1.700 53.709 52.037 -0.048 0.000 0.628 10 A CB -0.779 18.207 19.000 -0.024 0.000 0.814 10 A HN 0.198 nan 8.150 nan 0.000 0.444 11 V N 0.251 120.117 119.914 -0.079 0.000 2.407 11 V HA -0.253 3.863 4.120 -0.007 0.000 0.248 11 V C 2.371 178.387 176.094 -0.130 0.000 1.055 11 V CA 1.967 64.219 62.300 -0.079 0.000 1.049 11 V CB -0.629 31.050 31.823 -0.239 0.000 0.662 11 V HN 0.582 nan 8.190 nan 0.000 0.455 12 I N -0.093 120.341 120.570 -0.228 0.000 2.315 12 I HA -0.175 3.991 4.170 -0.007 0.000 0.248 12 I C 2.179 178.238 176.117 -0.097 0.000 1.117 12 I CA 1.264 62.405 61.300 -0.265 0.000 1.404 12 I CB -0.452 37.348 38.000 -0.332 0.000 1.071 12 I HN 0.300 nan 8.210 nan 0.000 0.419 13 D N 0.637 120.992 120.400 -0.074 0.000 2.117 13 D HA -0.139 4.497 4.640 -0.007 0.000 0.198 13 D C 2.416 178.714 176.300 -0.003 0.000 0.982 13 D CA 1.824 55.800 54.000 -0.040 0.000 0.828 13 D CB -0.146 40.629 40.800 -0.043 0.000 0.967 13 D HN 0.338 nan 8.370 nan 0.000 0.464 14 S N -0.796 114.927 115.700 0.038 0.000 2.406 14 S HA -0.146 4.320 4.470 -0.007 0.000 0.228 14 S C 2.028 176.685 174.600 0.094 0.000 1.020 14 S CA 0.409 58.659 58.200 0.084 0.000 0.965 14 S CB -0.834 62.456 63.200 0.151 0.000 0.798 14 S HN 0.475 nan 8.310 nan 0.000 0.488 15 W N 2.430 123.610 121.300 -0.200 0.000 2.379 15 W HA 0.020 4.676 4.660 -0.007 0.000 0.307 15 W C 2.118 178.447 176.519 -0.316 0.000 1.200 15 W CA 1.566 58.636 57.345 -0.459 0.000 1.297 15 W CB -0.167 28.849 29.460 -0.740 0.000 1.140 15 W HN 0.307 nan 8.180 nan 0.000 0.507 16 E N -0.117 120.116 120.200 0.055 0.000 2.110 16 E HA -0.265 4.081 4.350 -0.007 0.000 0.193 16 E C 2.020 178.452 176.600 -0.281 0.000 0.988 16 E CA 1.408 57.729 56.400 -0.132 0.000 0.804 16 E CB -0.361 29.327 29.700 -0.021 0.000 0.745 16 E HN 0.446 nan 8.360 nan 0.000 0.458 17 E N 0.026 120.120 120.200 -0.177 0.000 2.106 17 E HA -0.138 4.208 4.350 -0.007 0.000 0.192 17 E C 1.831 178.303 176.600 -0.213 0.000 0.984 17 E CA 1.210 57.516 56.400 -0.156 0.000 0.806 17 E CB 0.193 29.849 29.700 -0.074 0.000 0.750 17 E HN 0.156 nan 8.360 nan 0.000 0.458 18 T N 0.190 114.593 114.554 -0.251 0.000 2.809 18 T HA -0.066 4.280 4.350 -0.007 0.000 0.260 18 T C 1.966 176.213 174.700 -0.755 0.000 1.039 18 T CA 0.850 62.781 62.100 -0.283 0.000 1.141 18 T CB -0.064 68.788 68.868 -0.028 0.000 0.869 18 T HN -0.007 nan 8.240 nan 0.000 0.437 19 V N 1.663 120.888 119.914 -1.148 0.000 2.490 19 V HA -0.083 4.033 4.120 -0.007 0.000 0.250 19 V C 2.808 178.296 176.094 -1.011 0.000 1.061 19 V CA 1.822 63.037 62.300 -1.808 0.000 1.064 19 V CB -1.260 29.556 31.823 -1.679 0.000 0.670 19 V HN 0.604 nan 8.190 nan 0.000 0.461 20 G N -0.949 107.480 108.800 -0.618 0.000 2.470 20 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.220 20 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.220 20 G C 1.377 176.229 174.900 -0.079 0.000 1.121 20 G CA 0.442 45.355 45.100 -0.312 0.000 0.766 20 G HN 0.585 nan 8.290 nan 0.000 0.553 21 Q N -0.662 119.043 119.800 -0.157 0.000 2.360 21 Q HA 0.269 4.605 4.340 -0.007 0.000 0.202 21 Q C 0.134 176.204 176.000 0.118 0.000 0.915 21 Q CA -0.501 55.292 55.803 -0.016 0.000 0.943 21 Q CB 0.281 29.004 28.738 -0.024 0.000 1.064 21 Q HN 0.500 nan 8.270 nan 0.000 0.511 22 F N 2.118 122.025 119.950 -0.071 0.000 2.496 22 F HA 0.126 4.648 4.527 -0.008 0.000 0.344 22 F C -1.656 174.087 175.800 -0.096 0.000 1.155 22 F CA -2.592 55.341 58.000 -0.111 0.000 1.302 22 F CB 0.320 39.230 39.000 -0.150 0.000 1.159 22 F HN -0.107 nan 8.300 nan 0.000 0.595 23 P HA -0.025 nan 4.420 nan 0.000 0.262 23 P C -0.972 176.247 177.300 -0.135 0.000 1.182 23 P CA 0.084 63.153 63.100 -0.051 0.000 0.761 23 P CB 0.467 32.125 31.700 -0.069 0.000 0.795 24 V N 5.436 125.202 119.914 -0.247 0.000 2.350 24 V HA 0.276 4.392 4.120 -0.007 0.000 0.276 24 V C 0.328 176.263 176.094 -0.264 0.000 1.028 24 V CA -0.408 61.626 62.300 -0.443 0.000 0.860 24 V CB 0.753 32.205 31.823 -0.618 0.000 0.990 24 V HN 0.353 nan 8.190 nan 0.000 0.453 25 I N 3.544 123.974 120.570 -0.234 0.000 2.404 25 I HA 0.389 4.555 4.170 -0.007 0.000 0.293 25 I C 0.502 176.387 176.117 -0.387 0.000 0.992 25 I CA -0.270 60.858 61.300 -0.286 0.000 1.149 25 I CB 1.754 39.580 38.000 -0.290 0.000 1.315 25 I HN 0.483 nan 8.210 nan 0.000 0.446 26 T N 5.793 120.109 114.554 -0.398 0.000 2.743 26 T HA 0.363 4.709 4.350 -0.007 0.000 0.293 26 T C -0.130 174.179 174.700 -0.651 0.000 0.945 26 T CA -0.229 61.626 62.100 -0.409 0.000 1.030 26 T CB 0.200 68.931 68.868 -0.227 0.000 0.912 26 T HN 0.299 nan 8.240 nan 0.000 0.483 27 H N 2.289 121.155 119.070 -0.340 0.000 2.495 27 H HA 0.319 4.871 4.556 -0.007 0.000 0.348 27 H C -0.422 174.688 175.328 -0.363 0.000 1.113 27 H CA -0.547 55.324 56.048 -0.296 0.000 1.195 27 H CB 1.192 30.875 29.762 -0.133 0.000 1.521 27 H HN 0.679 nan 8.280 nan 0.000 0.509 28 H N 1.126 120.238 119.070 0.070 0.000 2.517 28 H HA 0.412 4.970 4.556 0.004 0.000 0.317 28 H C 0.175 175.518 175.328 0.024 0.000 1.080 28 H CA -0.705 55.356 56.048 0.021 0.000 1.301 28 H CB 1.327 31.097 29.762 0.013 0.000 1.425 28 H HN 0.374 nan 8.280 nan 0.000 0.471 29 V N 1.196 121.177 119.914 0.111 0.000 3.130 29 V HA 0.645 4.761 4.120 -0.007 0.000 0.310 29 V C -2.846 173.270 176.094 0.036 0.000 1.158 29 V CA -2.885 59.446 62.300 0.053 0.000 1.029 29 V CB 2.577 34.409 31.823 0.015 0.000 1.057 29 V HN 0.534 nan 8.190 nan 0.000 0.436 30 P HA 0.441 nan 4.420 nan 0.000 0.285 30 P C -0.031 177.263 177.300 -0.009 0.000 1.259 30 P CA -0.181 62.922 63.100 0.006 0.000 0.794 30 P CB 1.535 33.239 31.700 0.006 0.000 0.940 31 L N 1.574 122.790 121.223 -0.012 0.000 2.664 31 L HA 0.421 4.757 4.340 -0.007 0.000 0.233 31 L C 1.113 177.956 176.870 -0.046 0.000 1.113 31 L CA 0.239 55.066 54.840 -0.022 0.000 0.896 31 L CB -0.267 41.788 42.059 -0.007 0.000 1.163 31 L HN 0.678 nan 8.230 nan 0.000 0.497 32 G N -0.718 108.050 108.800 -0.054 0.000 2.629 32 G HA2 0.212 4.168 3.960 -0.007 0.000 0.686 32 G HA3 0.212 4.168 3.960 -0.007 0.000 0.686 32 G C 0.429 175.307 174.900 -0.037 0.000 1.232 32 G CA -0.474 44.577 45.100 -0.082 0.000 0.803 32 G HN 0.495 nan 8.290 nan 0.000 0.638 33 G N -0.827 107.959 108.800 -0.024 0.000 2.179 33 G HA2 0.362 4.317 3.960 -0.007 0.000 0.257 33 G HA3 0.362 4.317 3.960 -0.007 0.000 0.257 33 G C 2.137 177.041 174.900 0.007 0.000 1.010 33 G CA 1.088 46.187 45.100 -0.002 0.000 0.736 33 G HN 3.109 nan 8.290 nan 0.000 0.513 34 G N -1.690 107.117 108.800 0.012 0.000 2.175 34 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.265 34 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.265 34 G C 0.497 175.402 174.900 0.009 0.000 0.979 34 G CA 0.796 45.905 45.100 0.015 0.000 0.663 34 G HN 1.310 nan 8.290 nan 0.000 0.533 35 L N -0.013 121.212 121.223 0.005 0.000 2.399 35 L HA 0.486 4.822 4.340 -0.007 0.000 0.266 35 L C 0.521 177.396 176.870 0.008 0.000 1.114 35 L CA -0.538 54.305 54.840 0.005 0.000 0.804 35 L CB 1.189 43.251 42.059 0.004 0.000 1.146 35 L HN 0.117 nan 8.230 nan 0.000 0.451 36 Q N 1.104 120.911 119.800 0.011 0.000 2.337 36 Q HA 0.535 4.871 4.340 -0.007 0.000 0.266 36 Q C -0.279 175.742 176.000 0.034 0.000 1.023 36 Q CA -0.379 55.437 55.803 0.021 0.000 0.829 36 Q CB 2.646 31.390 28.738 0.011 0.000 1.306 36 Q HN 0.845 nan 8.270 nan 0.000 0.449 37 G N 0.444 109.272 108.800 0.047 0.000 3.108 37 G HA2 0.730 4.686 3.960 -0.007 0.000 0.268 37 G HA3 0.730 4.686 3.960 -0.007 0.000 0.268 37 G C -1.083 173.863 174.900 0.076 0.000 1.361 37 G CA -0.368 44.763 45.100 0.051 0.000 1.047 37 G HN 0.414 nan 8.290 nan 0.000 0.540 38 T N 0.300 114.873 114.554 0.033 0.000 2.921 38 T HA 0.544 4.890 4.350 -0.007 0.000 0.297 38 T C -1.355 173.243 174.700 -0.170 0.000 1.013 38 T CA -0.321 61.745 62.100 -0.058 0.000 0.990 38 T CB 1.661 70.509 68.868 -0.033 0.000 1.023 38 T HN 0.223 nan 8.240 nan 0.000 0.447 39 L N 2.902 123.981 121.223 -0.240 0.000 2.362 39 L HA 0.523 4.859 4.340 -0.007 0.000 0.271 39 L C -0.712 176.006 176.870 -0.254 0.000 1.002 39 L CA -0.789 53.960 54.840 -0.151 0.000 0.818 39 L CB 1.460 43.479 42.059 -0.067 0.000 1.298 39 L HN 0.730 nan 8.230 nan 0.000 0.420 40 H N 1.142 120.379 119.070 0.280 0.000 2.673 40 H HA 0.445 4.996 4.556 -0.008 0.000 0.293 40 H C -0.657 174.801 175.328 0.218 0.000 1.065 40 H CA -0.395 55.737 56.048 0.140 0.000 1.236 40 H CB 0.869 30.665 29.762 0.057 0.000 1.389 40 H HN 0.470 nan 8.280 nan 0.000 0.481 41 C N 3.231 122.690 119.300 0.265 0.000 2.388 41 C HA 0.222 4.678 4.460 -0.007 0.000 0.362 41 C C -0.192 174.847 174.990 0.083 0.000 1.266 41 C CA -0.733 58.460 59.018 0.292 0.000 2.028 41 C CB -0.774 27.200 27.740 0.391 0.000 2.440 41 C HN 0.735 nan 8.230 nan 0.000 0.547 42 Y N 1.813 122.161 120.300 0.079 0.000 2.700 42 Y HA 0.299 4.846 4.550 -0.006 0.000 0.333 42 Y C 0.723 176.727 175.900 0.173 0.000 1.036 42 Y CA -0.169 57.983 58.100 0.086 0.000 1.287 42 Y CB -0.063 38.390 38.460 -0.013 0.000 1.132 42 Y HN 0.641 nan 8.280 nan 0.000 0.510 43 E N 3.399 123.698 120.200 0.164 0.000 2.194 43 E HA 0.230 4.576 4.350 -0.007 0.000 0.284 43 E C -0.301 176.137 176.600 -0.270 0.000 1.035 43 E CA -0.621 55.803 56.400 0.039 0.000 0.836 43 E CB 1.773 31.491 29.700 0.031 0.000 1.070 43 E HN 0.570 nan 8.360 nan 0.000 0.401 44 I N 4.554 124.817 120.570 -0.511 0.000 2.710 44 I HA 0.034 4.200 4.170 -0.007 0.000 0.286 44 I C -2.092 173.690 176.117 -0.560 0.000 1.181 44 I CA -1.790 58.848 61.300 -1.102 0.000 1.430 44 I CB 0.723 37.952 38.000 -1.285 0.000 1.367 44 I HN 0.314 nan 8.210 nan 0.000 0.577 45 P HA -0.033 nan 4.420 nan 0.000 0.269 45 P C 0.453 177.792 177.300 0.064 0.000 1.211 45 P CA 0.074 63.067 63.100 -0.178 0.000 0.781 45 P CB 0.503 32.067 31.700 -0.227 0.000 0.877 46 L N -0.163 121.102 121.223 0.070 0.000 2.313 46 L HA 0.087 4.423 4.340 -0.007 0.000 0.214 46 L C 1.084 178.102 176.870 0.248 0.000 1.119 46 L CA 0.961 55.909 54.840 0.181 0.000 0.809 46 L CB -0.297 41.822 42.059 0.099 0.000 0.933 46 L HN 0.419 nan 8.230 nan 0.000 0.449 47 A N -0.989 121.868 122.820 0.062 0.000 2.566 47 A HA 0.767 5.083 4.320 -0.007 0.000 0.292 47 A C -0.669 176.531 177.584 -0.639 0.000 1.112 47 A CA -0.300 51.689 52.037 -0.080 0.000 0.707 47 A CB 0.789 19.766 19.000 -0.039 0.000 1.302 47 A HN -0.014 nan 8.150 nan 0.000 0.409 48 A N 1.542 123.933 122.820 -0.715 0.000 2.531 48 A HA 0.558 4.874 4.320 -0.007 0.000 0.236 48 A C -1.905 175.438 177.584 -0.402 0.000 1.062 48 A CA -0.446 51.122 52.037 -0.782 0.000 0.760 48 A CB -0.890 17.949 19.000 -0.268 0.000 0.995 48 A HN 0.624 nan 8.150 nan 0.000 0.501 49 P HA 0.414 nan 4.420 nan 0.000 0.282 49 P C -0.640 176.409 177.300 -0.418 0.000 1.249 49 P CA -0.151 62.764 63.100 -0.309 0.000 0.806 49 P CB 0.439 32.080 31.700 -0.098 0.000 0.984 50 Y N 0.457 120.759 120.300 0.002 0.000 2.503 50 Y HA 0.435 4.980 4.550 -0.007 0.000 0.277 50 Y C 1.592 177.427 175.900 -0.108 0.000 1.102 50 Y CA 0.956 58.975 58.100 -0.135 0.000 1.261 50 Y CB 0.046 38.451 38.460 -0.092 0.000 1.096 50 Y HN 0.687 nan 8.280 nan 0.000 0.546 51 G N -0.793 108.163 108.800 0.261 0.000 2.321 51 G HA2 0.127 4.083 3.960 -0.007 0.000 0.339 51 G HA3 0.127 4.083 3.960 -0.007 0.000 0.339 51 G C -1.586 173.579 174.900 0.441 0.000 1.518 51 G CA -1.173 44.135 45.100 0.347 0.000 0.994 51 G HN -0.149 nan 8.290 nan 0.000 0.668 52 V N 1.651 121.763 119.914 0.331 0.000 2.539 52 V HA 0.350 4.466 4.120 -0.007 0.000 0.300 52 V C 1.903 178.158 176.094 0.268 0.000 1.019 52 V CA 2.383 64.831 62.300 0.247 0.000 1.160 52 V CB 0.322 32.242 31.823 0.162 0.000 0.901 52 V HN 2.735 nan 8.190 nan 0.000 0.481 53 G N 4.534 113.394 108.800 0.100 0.000 2.195 53 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.246 53 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.246 53 G C -0.106 174.693 174.900 -0.168 0.000 0.984 53 G CA -0.144 44.842 45.100 -0.189 0.000 0.633 53 G HN 0.536 nan 8.290 nan 0.000 0.525 54 F N 1.576 121.663 119.950 0.229 0.000 2.404 54 F HA 0.738 5.262 4.527 -0.006 0.000 0.339 54 F C 0.588 176.540 175.800 0.253 0.000 1.105 54 F CA 0.084 58.244 58.000 0.267 0.000 1.087 54 F CB 2.142 41.291 39.000 0.250 0.000 1.143 54 F HN 0.442 nan 8.300 nan 0.000 0.491 55 A N 3.228 126.280 122.820 0.386 0.000 2.547 55 A HA 0.522 4.838 4.320 -0.007 0.000 0.297 55 A C -1.274 176.422 177.584 0.187 0.000 1.056 55 A CA -0.978 51.228 52.037 0.281 0.000 0.688 55 A CB 1.578 20.703 19.000 0.208 0.000 1.282 55 A HN 0.691 nan 8.150 nan 0.000 0.400 56 K N 1.845 122.270 120.400 0.042 0.000 2.276 56 K HA 0.192 4.508 4.320 -0.007 0.000 0.285 56 K C -0.020 176.535 176.600 -0.075 0.000 1.062 56 K CA -0.304 55.913 56.287 -0.117 0.000 0.918 56 K CB 0.446 32.806 32.500 -0.235 0.000 1.055 56 K HN 0.765 nan 8.250 nan 0.000 0.477 57 N N 2.938 121.565 118.700 -0.122 0.000 2.205 57 N HA 0.107 4.843 4.740 -0.007 0.000 0.201 57 N C 0.063 175.506 175.510 -0.111 0.000 1.128 57 N CA -0.263 52.748 53.050 -0.065 0.000 0.867 57 N CB 1.073 39.555 38.487 -0.008 0.000 0.996 57 N HN 0.548 nan 8.380 nan 0.000 0.503 58 G N 0.244 108.910 108.800 -0.224 0.000 2.646 58 G HA2 0.416 4.372 3.960 -0.007 0.000 0.291 58 G HA3 0.416 4.372 3.960 -0.007 0.000 0.291 58 G C -2.496 172.224 174.900 -0.300 0.000 1.445 58 G CA -0.960 44.015 45.100 -0.208 0.000 0.814 58 G HN -0.270 nan 8.290 nan 0.000 0.495 59 P HA -0.090 nan 4.420 nan 0.000 0.217 59 P C 1.342 178.474 177.300 -0.280 0.000 1.151 59 P CA 2.468 65.470 63.100 -0.163 0.000 0.849 59 P CB 0.196 31.846 31.700 -0.084 0.000 0.787 60 T N -5.369 108.945 114.554 -0.401 0.000 3.516 60 T HA 0.333 4.678 4.350 -0.007 0.000 0.300 60 T C 0.203 174.368 174.700 -0.892 0.000 0.995 60 T CA -0.641 61.106 62.100 -0.587 0.000 0.982 60 T CB 0.139 68.924 68.868 -0.138 0.000 1.199 60 T HN -0.167 nan 8.240 nan 0.000 0.481 61 R N 0.819 120.713 120.500 -1.010 0.000 2.686 61 R HA 0.640 4.976 4.340 -0.007 0.000 0.286 61 R C -1.209 174.656 176.300 -0.726 0.000 0.969 61 R CA -0.505 55.260 56.100 -0.557 0.000 0.898 61 R CB 1.796 31.983 30.300 -0.189 0.000 1.183 61 R HN 0.386 nan 8.270 nan 0.000 0.456 62 W N 0.865 122.272 121.300 0.178 0.000 3.062 62 W HA 0.440 5.096 4.660 -0.007 0.000 0.336 62 W C -0.374 176.289 176.519 0.241 0.000 1.224 62 W CA -0.567 56.874 57.345 0.159 0.000 1.159 62 W CB 1.989 31.550 29.460 0.169 0.000 1.454 62 W HN 0.318 nan 8.180 nan 0.000 0.569 63 Q N 0.392 120.474 119.800 0.470 0.000 2.423 63 Q HA 0.398 4.734 4.340 -0.007 0.000 0.278 63 Q C -1.882 174.326 176.000 0.347 0.000 1.097 63 Q CA -0.982 55.046 55.803 0.375 0.000 0.809 63 Q CB 3.781 32.655 28.738 0.226 0.000 1.391 63 Q HN 0.360 nan 8.270 nan 0.000 0.428 64 Y N 1.526 121.922 120.300 0.161 0.000 2.364 64 Y HA 0.490 5.037 4.550 -0.006 0.000 0.340 64 Y C -1.309 174.697 175.900 0.176 0.000 0.975 64 Y CA -0.581 57.496 58.100 -0.037 0.000 1.089 64 Y CB 1.199 39.633 38.460 -0.043 0.000 1.192 64 Y HN 0.515 nan 8.280 nan 0.000 0.454 65 K N 5.463 125.642 120.400 -0.369 0.000 2.464 65 K HA 0.771 5.087 4.320 -0.007 0.000 0.253 65 K C -1.601 174.826 176.600 -0.289 0.000 0.933 65 K CA -1.061 55.096 56.287 -0.216 0.000 0.801 65 K CB 2.091 34.500 32.500 -0.152 0.000 1.271 65 K HN 0.540 nan 8.250 nan 0.000 0.430 66 R N 1.573 122.043 120.500 -0.050 0.000 2.651 66 R HA 0.364 4.700 4.340 -0.007 0.000 0.278 66 R C -1.160 175.182 176.300 0.070 0.000 1.010 66 R CA -0.921 55.188 56.100 0.015 0.000 0.896 66 R CB 2.408 32.802 30.300 0.157 0.000 1.211 66 R HN 0.838 nan 8.270 nan 0.000 0.456 67 T N 3.387 117.966 114.554 0.041 0.000 2.743 67 T HA 0.539 4.885 4.350 -0.007 0.000 0.292 67 T C 0.279 175.034 174.700 0.091 0.000 0.972 67 T CA -0.352 61.774 62.100 0.044 0.000 0.967 67 T CB 0.520 69.387 68.868 -0.003 0.000 0.926 67 T HN 0.299 nan 8.240 nan 0.000 0.459 68 I N 3.781 124.448 120.570 0.161 0.000 2.418 68 I HA 0.334 4.500 4.170 -0.007 0.000 0.287 68 I C 0.046 176.231 176.117 0.112 0.000 1.008 68 I CA -0.659 60.729 61.300 0.147 0.000 1.104 68 I CB 1.299 39.413 38.000 0.190 0.000 1.264 68 I HN 0.494 nan 8.210 nan 0.000 0.438 69 N N 6.209 124.949 118.700 0.066 0.000 2.738 69 N HA -0.215 4.521 4.740 -0.007 0.000 0.249 69 N C 0.289 175.815 175.510 0.027 0.000 1.047 69 N CA 0.929 54.006 53.050 0.045 0.000 0.707 69 N CB -0.659 37.861 38.487 0.054 0.000 0.937 69 N HN 0.807 nan 8.380 nan 0.000 0.545 70 Q N -4.505 115.304 119.800 0.015 0.000 2.324 70 Q HA -0.247 4.089 4.340 -0.007 0.000 0.200 70 Q C 0.040 176.019 176.000 -0.034 0.000 0.645 70 Q CA 1.647 57.446 55.803 -0.007 0.000 1.377 70 Q CB -1.586 27.148 28.738 -0.008 0.000 1.486 70 Q HN 0.524 nan 8.270 nan 0.000 0.796 71 V N -0.403 119.485 119.914 -0.043 0.000 2.417 71 V HA 0.545 4.661 4.120 -0.007 0.000 0.291 71 V C 0.204 176.162 176.094 -0.227 0.000 1.024 71 V CA -0.631 61.585 62.300 -0.140 0.000 0.861 71 V CB 1.927 33.647 31.823 -0.171 0.000 0.985 71 V HN 0.036 nan 8.190 nan 0.000 0.436 72 V N 7.648 127.410 119.914 -0.253 0.000 2.555 72 V HA 0.385 4.501 4.120 -0.007 0.000 0.286 72 V C 0.180 175.994 176.094 -0.466 0.000 1.044 72 V CA -0.080 62.067 62.300 -0.255 0.000 1.026 72 V CB 0.281 31.997 31.823 -0.179 0.000 0.981 72 V HN 0.927 nan 8.190 nan 0.000 0.480 73 H N 4.957 123.854 119.070 -0.288 0.000 2.538 73 H HA 0.647 5.199 4.556 -0.007 0.000 0.353 73 H C -0.290 174.507 175.328 -0.884 0.000 1.109 73 H CA -0.658 55.022 56.048 -0.613 0.000 1.192 73 H CB 2.267 31.673 29.762 -0.594 0.000 1.555 73 H HN 0.576 nan 8.280 nan 0.000 0.518 74 R N 2.718 122.666 120.500 -0.920 0.000 2.673 74 R HA 0.333 4.669 4.340 -0.007 0.000 0.281 74 R C -1.542 174.396 176.300 -0.604 0.000 0.991 74 R CA -0.579 55.162 56.100 -0.599 0.000 0.896 74 R CB 2.111 32.262 30.300 -0.248 0.000 1.201 74 R HN 0.520 nan 8.270 nan 0.000 0.457 75 W N 1.534 122.909 121.300 0.124 0.000 3.031 75 W HA 0.392 5.048 4.660 -0.006 0.000 0.337 75 W C -0.035 176.595 176.519 0.185 0.000 1.187 75 W CA -1.477 55.951 57.345 0.139 0.000 1.166 75 W CB 1.614 31.137 29.460 0.106 0.000 1.437 75 W HN 0.815 nan 8.180 nan 0.000 0.551 76 G N 0.671 109.731 108.800 0.434 0.000 2.432 76 G HA2 0.153 4.109 3.960 -0.007 0.000 0.239 76 G HA3 0.153 4.109 3.960 -0.007 0.000 0.239 76 G C 1.037 176.200 174.900 0.439 0.000 1.291 76 G CA 0.299 45.638 45.100 0.398 0.000 0.863 76 G HN 0.508 nan 8.290 nan 0.000 0.560 77 S N 1.081 117.085 115.700 0.507 0.000 2.440 77 S HA -0.171 4.295 4.470 -0.007 0.000 0.238 77 S C 1.493 176.396 174.600 0.505 0.000 1.010 77 S CA 1.615 60.186 58.200 0.618 0.000 0.972 77 S CB -0.322 63.382 63.200 0.840 0.000 0.774 77 S HN 0.734 nan 8.310 nan 0.000 0.501 78 H N 0.655 120.007 119.070 0.469 0.000 2.622 78 H HA 0.203 4.755 4.556 -0.007 0.000 0.269 78 H C 2.261 177.642 175.328 0.088 0.000 0.977 78 H CA 0.948 57.157 56.048 0.269 0.000 1.179 78 H CB 0.334 30.212 29.762 0.193 0.000 1.458 78 H HN 0.675 nan 8.280 nan 0.000 0.531 79 T N -2.206 112.455 114.554 0.178 0.000 3.067 79 T HA -0.029 4.317 4.350 -0.007 0.000 0.257 79 T C 2.017 176.456 174.700 -0.435 0.000 1.105 79 T CA 0.460 62.575 62.100 0.025 0.000 1.104 79 T CB -0.552 68.456 68.868 0.234 0.000 0.925 79 T HN 0.064 nan 8.240 nan 0.000 0.498 80 V N 2.881 122.390 119.914 -0.675 0.000 2.324 80 V HA -0.095 4.021 4.120 -0.007 0.000 0.250 80 V C -0.172 175.207 176.094 -1.193 0.000 1.060 80 V CA 1.879 63.529 62.300 -1.085 0.000 1.042 80 V CB -1.720 29.141 31.823 -1.603 0.000 0.650 80 V HN 0.428 nan 8.190 nan 0.000 0.450 81 P HA -0.112 nan 4.420 nan 0.000 0.221 81 P C 0.831 177.357 177.300 -1.290 0.000 1.145 81 P CA 1.381 63.649 63.100 -1.387 0.000 0.795 81 P CB -0.147 30.611 31.700 -1.570 0.000 0.775 82 F N -2.614 116.859 119.950 -0.795 0.000 2.684 82 F HA 0.201 4.724 4.527 -0.007 0.000 0.298 82 F C 1.431 176.781 175.800 -0.750 0.000 1.120 82 F CA -0.329 57.129 58.000 -0.904 0.000 1.332 82 F CB -0.628 37.375 39.000 -1.660 0.000 0.986 82 F HN -0.251 nan 8.300 nan 0.000 0.524 83 L N 0.062 120.986 121.223 -0.498 0.000 2.456 83 L HA -0.037 4.299 4.340 -0.007 0.000 0.224 83 L C 1.549 178.296 176.870 -0.206 0.000 1.148 83 L CA 1.127 55.758 54.840 -0.349 0.000 0.825 83 L CB -0.565 41.215 42.059 -0.465 0.000 0.937 83 L HN 0.188 nan 8.230 nan 0.000 0.450 84 L N -1.281 119.822 121.223 -0.201 0.000 2.769 84 L HA 0.257 4.593 4.340 -0.007 0.000 0.240 84 L C 0.525 177.362 176.870 -0.054 0.000 1.163 84 L CA 0.121 54.893 54.840 -0.113 0.000 0.962 84 L CB -0.236 41.748 42.059 -0.124 0.000 1.258 84 L HN 0.110 nan 8.230 nan 0.000 0.513 85 E N -0.316 119.859 120.200 -0.041 0.000 2.249 85 E HA 0.513 4.859 4.350 -0.007 0.000 0.263 85 E C -2.259 174.432 176.600 0.151 0.000 0.950 85 E CA -2.216 54.215 56.400 0.050 0.000 0.827 85 E CB 0.264 29.998 29.700 0.057 0.000 1.220 85 E HN -0.125 nan 8.360 nan 0.000 0.411 86 P HA 0.008 nan 4.420 nan 0.000 0.268 86 P C 0.249 177.736 177.300 0.312 0.000 1.208 86 P CA 0.144 63.349 63.100 0.175 0.000 0.777 86 P CB 0.484 32.251 31.700 0.113 0.000 0.875 87 D N 0.075 120.619 120.400 0.239 0.000 2.349 87 D HA 0.008 4.644 4.640 -0.007 0.000 0.214 87 D C -0.247 176.063 176.300 0.017 0.000 1.063 87 D CA 0.001 54.157 54.000 0.261 0.000 0.847 87 D CB -0.116 40.837 40.800 0.255 0.000 0.933 87 D HN 0.481 nan 8.370 nan 0.000 0.513 88 N N -0.141 118.554 118.700 -0.008 0.000 2.494 88 N HA 0.523 5.259 4.740 -0.007 0.000 0.270 88 N C -1.809 173.665 175.510 -0.059 0.000 1.285 88 N CA -1.006 52.001 53.050 -0.071 0.000 0.812 88 N CB 1.932 40.399 38.487 -0.034 0.000 1.557 88 N HN -0.009 nan 8.380 nan 0.000 0.487 89 I N -0.088 120.436 120.570 -0.078 0.000 2.680 89 I HA 0.436 4.602 4.170 -0.007 0.000 0.291 89 I C -1.076 175.012 176.117 -0.048 0.000 1.244 89 I CA 0.005 61.272 61.300 -0.055 0.000 1.042 89 I CB 1.445 39.404 38.000 -0.069 0.000 1.277 89 I HN 0.862 nan 8.210 nan 0.000 0.423 90 N N 5.169 123.851 118.700 -0.030 0.000 2.735 90 N HA -0.178 4.558 4.740 -0.007 0.000 0.248 90 N C 0.905 176.399 175.510 -0.026 0.000 1.083 90 N CA 0.818 53.853 53.050 -0.024 0.000 0.703 90 N CB -1.018 37.454 38.487 -0.026 0.000 1.005 90 N HN 1.433 nan 8.380 nan 0.000 0.550 91 G N -0.958 107.827 108.800 -0.025 0.000 2.155 91 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.257 91 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.257 91 G C -0.020 174.860 174.900 -0.033 0.000 0.983 91 G CA 1.078 46.164 45.100 -0.023 0.000 0.676 91 G HN 0.484 nan 8.290 nan 0.000 0.528 92 K N 0.220 120.590 120.400 -0.050 0.000 2.203 92 K HA 0.603 4.919 4.320 -0.007 0.000 0.251 92 K C 0.096 176.635 176.600 -0.102 0.000 0.944 92 K CA -0.522 55.724 56.287 -0.068 0.000 0.829 92 K CB 1.458 33.913 32.500 -0.074 0.000 1.125 92 K HN 0.043 nan 8.250 nan 0.000 0.430 93 T N 1.545 116.031 114.554 -0.113 0.000 2.851 93 T HA 0.109 4.455 4.350 -0.007 0.000 0.298 93 T C -0.036 174.486 174.700 -0.297 0.000 0.977 93 T CA -0.371 61.635 62.100 -0.157 0.000 1.126 93 T CB 0.116 68.921 68.868 -0.105 0.000 0.916 93 T HN 0.518 nan 8.240 nan 0.000 0.529 94 C N 3.861 122.865 119.300 -0.493 0.000 2.601 94 C HA 0.662 5.118 4.460 -0.007 0.000 0.409 94 C C 1.247 175.538 174.990 -1.165 0.000 1.293 94 C CA -0.646 57.785 59.018 -0.978 0.000 2.101 94 C CB -0.349 26.407 27.740 -1.641 0.000 2.639 94 C HN 1.036 nan 8.230 nan 0.000 0.592 95 T N -0.193 113.781 114.554 -0.967 0.000 2.896 95 T HA 0.720 5.066 4.350 -0.007 0.000 0.297 95 T C -0.587 174.021 174.700 -0.154 0.000 1.108 95 T CA -0.605 61.203 62.100 -0.485 0.000 1.004 95 T CB 1.538 70.298 68.868 -0.180 0.000 1.159 95 T HN 0.972 nan 8.240 nan 0.000 0.499 96 A N 1.550 124.530 122.820 0.268 0.000 2.404 96 A HA 0.598 4.914 4.320 -0.007 0.000 0.273 96 A C 0.470 178.107 177.584 0.089 0.000 1.144 96 A CA -0.456 51.783 52.037 0.336 0.000 0.806 96 A CB -0.164 19.093 19.000 0.428 0.000 1.080 96 A HN 0.895 nan 8.150 nan 0.000 0.509 97 S N 1.903 117.610 115.700 0.012 0.000 2.437 97 S HA 0.422 4.888 4.470 -0.007 0.000 0.305 97 S C -0.618 173.924 174.600 -0.097 0.000 1.109 97 S CA -0.528 57.647 58.200 -0.041 0.000 1.099 97 S CB 0.071 63.229 63.200 -0.071 0.000 1.004 97 S HN 0.741 nan 8.310 nan 0.000 0.475 98 H N 4.796 123.783 119.070 -0.139 0.000 2.934 98 H HA 0.227 4.778 4.556 -0.007 0.000 0.273 98 H C 0.775 175.894 175.328 -0.347 0.000 1.121 98 H CA -0.462 55.475 56.048 -0.184 0.000 1.451 98 H CB 0.680 30.324 29.762 -0.197 0.000 1.469 98 H HN 0.394 nan 8.280 nan 0.000 0.476 99 L N 3.005 124.136 121.223 -0.154 0.000 2.291 99 L HA -0.123 4.213 4.340 -0.007 0.000 0.214 99 L C 2.006 178.686 176.870 -0.317 0.000 1.120 99 L CA 1.040 55.734 54.840 -0.244 0.000 0.799 99 L CB -0.737 41.255 42.059 -0.112 0.000 0.925 99 L HN 0.774 nan 8.230 nan 0.000 0.446 100 C N -3.146 116.030 119.300 -0.206 0.000 2.791 100 C HA 0.220 4.676 4.460 -0.007 0.000 0.270 100 C C 1.106 176.066 174.990 -0.050 0.000 1.257 100 C CA -0.581 58.351 59.018 -0.144 0.000 1.699 100 C CB -1.228 26.455 27.740 -0.094 0.000 1.904 100 C HN 0.602 nan 8.230 nan 0.000 0.603 101 H N 1.137 120.197 119.070 -0.018 0.000 2.741 101 H HA -0.181 4.370 4.556 -0.007 0.000 0.305 101 H C -0.194 175.039 175.328 -0.159 0.000 1.169 101 H CA 1.602 57.594 56.048 -0.095 0.000 1.144 101 H CB -1.855 27.837 29.762 -0.115 0.000 1.397 101 H HN 0.751 nan 8.280 nan 0.000 0.409 102 N N 0.568 119.188 118.700 -0.135 0.000 2.682 102 N HA 0.122 4.857 4.740 -0.007 0.000 0.252 102 N C 0.905 176.207 175.510 -0.347 0.000 1.081 102 N CA 0.170 53.130 53.050 -0.150 0.000 0.844 102 N CB 0.816 39.270 38.487 -0.054 0.000 1.167 102 N HN 0.045 nan 8.380 nan 0.000 0.523 103 T N 1.870 116.203 114.554 -0.368 0.000 2.653 103 T HA -0.203 4.143 4.350 -0.007 0.000 0.268 103 T C 1.589 176.326 174.700 0.061 0.000 1.035 103 T CA 1.465 63.358 62.100 -0.345 0.000 1.154 103 T CB -0.002 68.868 68.868 0.003 0.000 0.862 103 T HN 0.492 nan 8.240 nan 0.000 0.441 104 R N -0.193 120.396 120.500 0.149 0.000 2.237 104 R HA 0.095 4.431 4.340 -0.007 0.000 0.219 104 R C 1.338 177.745 176.300 0.179 0.000 1.080 104 R CA 0.016 56.181 56.100 0.107 0.000 0.995 104 R CB -0.498 29.850 30.300 0.080 0.000 0.875 104 R HN 0.370 nan 8.270 nan 0.000 0.462 105 C N 0.734 120.185 119.300 0.251 0.000 2.637 105 C HA 0.066 4.522 4.460 -0.007 0.000 0.418 105 C C 0.817 176.074 174.990 0.445 0.000 1.319 105 C CA -0.286 58.951 59.018 0.365 0.000 1.949 105 C CB -0.087 27.876 27.740 0.372 0.000 2.639 105 C HN 0.484 nan 8.230 nan 0.000 0.594 106 H N 1.967 121.226 119.070 0.314 0.000 2.785 106 H HA 0.275 4.827 4.556 -0.007 0.000 0.268 106 H C 0.303 175.699 175.328 0.112 0.000 1.153 106 H CA -0.147 56.063 56.048 0.271 0.000 1.111 106 H CB -0.182 29.585 29.762 0.008 0.000 1.633 106 H HN 0.651 nan 8.280 nan 0.000 0.576 107 N N 3.141 121.917 118.700 0.127 0.000 2.429 107 N HA -0.031 4.705 4.740 -0.007 0.000 0.271 107 N C -1.576 173.917 175.510 -0.027 0.000 1.272 107 N CA -1.466 51.505 53.050 -0.131 0.000 0.921 107 N CB 1.143 39.449 38.487 -0.301 0.000 1.128 107 N HN 0.161 nan 8.380 nan 0.000 0.481 108 P HA -0.121 nan 4.420 nan 0.000 0.225 108 P C 1.127 178.430 177.300 0.006 0.000 1.148 108 P CA 0.938 64.048 63.100 0.016 0.000 0.779 108 P CB 0.343 32.029 31.700 -0.023 0.000 0.780 109 L N -1.357 119.855 121.223 -0.018 0.000 2.599 109 L HA 0.018 4.354 4.340 -0.007 0.000 0.230 109 L C 1.702 178.741 176.870 0.281 0.000 1.141 109 L CA 0.621 55.509 54.840 0.080 0.000 0.877 109 L CB -0.854 41.236 42.059 0.051 0.000 1.009 109 L HN 0.159 nan 8.230 nan 0.000 0.447 110 H N -1.158 117.948 119.070 0.060 0.000 2.674 110 H HA 0.364 4.916 4.556 -0.007 0.000 0.274 110 H C -0.185 175.146 175.328 0.005 0.000 1.121 110 H CA -0.361 55.718 56.048 0.052 0.000 1.132 110 H CB 0.909 30.729 29.762 0.096 0.000 1.606 110 H HN 0.154 nan 8.280 nan 0.000 0.558 111 L N 1.108 122.423 121.223 0.154 0.000 2.354 111 L HA 0.480 4.816 4.340 -0.007 0.000 0.264 111 L C -0.277 176.751 176.870 0.262 0.000 1.008 111 L CA -1.065 53.855 54.840 0.133 0.000 0.819 111 L CB 2.293 44.453 42.059 0.168 0.000 1.339 111 L HN 0.195 nan 8.230 nan 0.000 0.420 112 C N -1.456 117.922 119.300 0.130 0.000 3.108 112 C HA 0.592 5.048 4.460 -0.007 0.000 0.321 112 C C -1.195 173.600 174.990 -0.324 0.000 1.357 112 C CA -0.861 58.144 59.018 -0.021 0.000 1.562 112 C CB 2.082 29.805 27.740 -0.029 0.000 2.003 112 C HN 0.989 nan 8.230 nan 0.000 0.460 113 W N 2.574 123.392 121.300 -0.803 0.000 2.393 113 W HA 0.561 5.217 4.660 -0.007 0.000 0.315 113 W C -0.702 175.592 176.519 -0.374 0.000 1.009 113 W CA -0.160 56.694 57.345 -0.818 0.000 1.313 113 W CB 0.952 29.708 29.460 -1.173 0.000 1.269 113 W HN 1.034 nan 8.180 nan 0.000 0.420 114 E N 2.032 122.012 120.200 -0.366 0.000 2.447 114 E HA 0.330 4.676 4.350 -0.007 0.000 0.279 114 E C -0.765 175.647 176.600 -0.314 0.000 1.053 114 E CA -0.832 55.391 56.400 -0.295 0.000 0.840 114 E CB 1.198 30.808 29.700 -0.149 0.000 1.409 114 E HN 0.160 nan 8.360 nan 0.000 0.461 115 S N 0.176 115.748 115.700 -0.214 0.000 2.569 115 S HA -0.042 4.424 4.470 -0.007 0.000 0.274 115 S C 1.046 175.575 174.600 -0.117 0.000 1.353 115 S CA -0.415 57.684 58.200 -0.169 0.000 1.023 115 S CB 0.670 63.809 63.200 -0.103 0.000 0.876 115 S HN 0.618 nan 8.310 nan 0.000 0.540 116 L N 0.897 122.065 121.223 -0.091 0.000 2.131 116 L HA -0.016 4.320 4.340 -0.007 0.000 0.210 116 L C 1.923 178.795 176.870 0.003 0.000 1.092 116 L CA 1.921 56.737 54.840 -0.041 0.000 0.759 116 L CB -1.011 41.032 42.059 -0.026 0.000 0.903 116 L HN 0.794 nan 8.230 nan 0.000 0.435 117 D N -0.421 119.981 120.400 0.004 0.000 2.097 117 D HA -0.167 4.469 4.640 -0.007 0.000 0.197 117 D C 1.751 178.090 176.300 0.065 0.000 0.984 117 D CA 1.287 55.309 54.000 0.037 0.000 0.826 117 D CB -0.043 40.769 40.800 0.020 0.000 0.973 117 D HN 0.356 nan 8.370 nan 0.000 0.460 118 D N 0.254 120.677 120.400 0.039 0.000 2.117 118 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 118 D C 1.777 178.109 176.300 0.054 0.000 0.987 118 D CA 0.563 54.603 54.000 0.067 0.000 0.829 118 D CB -0.401 40.415 40.800 0.026 0.000 0.961 118 D HN 0.136 nan 8.370 nan 0.000 0.460 119 N N 1.385 120.091 118.700 0.010 0.000 2.018 119 N HA -0.190 4.546 4.740 -0.007 0.000 0.196 119 N C 1.513 177.060 175.510 0.062 0.000 1.043 119 N CA 1.386 54.437 53.050 0.002 0.000 0.856 119 N CB -0.044 38.434 38.487 -0.014 0.000 1.042 119 N HN 0.113 nan 8.380 nan 0.000 0.423 120 K N -0.266 120.200 120.400 0.109 0.000 2.032 120 K HA -0.083 4.233 4.320 -0.007 0.000 0.209 120 K C 2.106 178.896 176.600 0.317 0.000 1.048 120 K CA 1.364 57.767 56.287 0.193 0.000 0.927 120 K CB -0.664 31.979 32.500 0.238 0.000 0.712 120 K HN 0.347 nan 8.250 nan 0.000 0.441 121 G N 1.499 110.498 108.800 0.333 0.000 2.507 121 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.221 121 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.221 121 G C 1.292 176.444 174.900 0.420 0.000 1.119 121 G CA 0.800 46.164 45.100 0.440 0.000 0.751 121 G HN 0.289 nan 8.290 nan 0.000 0.574 122 R N 0.118 120.757 120.500 0.231 0.000 2.241 122 R HA -0.037 4.299 4.340 -0.007 0.000 0.224 122 R C 1.913 178.298 176.300 0.141 0.000 1.101 122 R CA 0.801 57.003 56.100 0.170 0.000 0.995 122 R CB -0.202 30.115 30.300 0.027 0.000 0.870 122 R HN 0.261 nan 8.270 nan 0.000 0.463 123 N N -0.313 118.349 118.700 -0.064 0.000 2.381 123 N HA -0.145 4.591 4.740 -0.007 0.000 0.182 123 N C 0.613 175.731 175.510 -0.652 0.000 1.025 123 N CA 0.904 53.588 53.050 -0.610 0.000 0.888 123 N CB 0.079 37.821 38.487 -1.242 0.000 0.965 123 N HN 0.386 nan 8.380 nan 0.000 0.438 124 W N -0.442 120.907 121.300 0.082 0.000 2.991 124 W HA 0.335 4.991 4.660 -0.006 0.000 0.391 124 W C 0.044 176.687 176.519 0.206 0.000 1.054 124 W CA -1.169 56.260 57.345 0.141 0.000 1.856 124 W CB -0.639 28.887 29.460 0.110 0.000 1.132 124 W HN -0.135 nan 8.180 nan 0.000 0.601 125 C N 4.394 123.862 119.300 0.280 0.000 2.644 125 C HA 0.087 4.543 4.460 -0.007 0.000 0.417 125 C C 0.174 175.131 174.990 -0.055 0.000 1.304 125 C CA -1.265 57.868 59.018 0.191 0.000 2.035 125 C CB 0.715 28.595 27.740 0.234 0.000 2.673 125 C HN 0.058 nan 8.230 nan 0.000 0.602 126 P HA 0.161 nan 4.420 nan 0.000 0.223 126 P C 0.512 177.567 177.300 -0.408 0.000 1.151 126 P CA 1.818 64.470 63.100 -0.746 0.000 0.787 126 P CB -0.066 31.339 31.700 -0.492 0.000 0.788 127 G N -0.130 108.571 108.800 -0.165 0.000 2.440 127 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.684 127 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.684 127 G C -2.525 172.353 174.900 -0.038 0.000 1.309 127 G CA -0.249 44.800 45.100 -0.085 0.000 0.931 127 G HN -0.178 nan 8.290 nan 0.000 0.612 128 P HA -0.042 nan 4.420 nan 0.000 0.222 128 P C 0.773 178.070 177.300 -0.006 0.000 1.147 128 P CA 1.137 64.238 63.100 0.003 0.000 0.790 128 P CB 0.116 31.821 31.700 0.008 0.000 0.780 129 N N -1.062 117.626 118.700 -0.021 0.000 2.234 129 N HA 0.128 4.864 4.740 -0.007 0.000 0.227 129 N C 1.212 176.702 175.510 -0.033 0.000 1.151 129 N CA 0.264 53.303 53.050 -0.018 0.000 0.865 129 N CB 0.785 39.265 38.487 -0.012 0.000 1.066 129 N HN 0.198 nan 8.380 nan 0.000 0.515 130 G N -0.733 108.032 108.800 -0.057 0.000 3.528 130 G HA2 0.377 4.333 3.960 -0.007 0.000 0.266 130 G HA3 0.377 4.333 3.960 -0.007 0.000 0.266 130 G C 0.812 175.674 174.900 -0.064 0.000 1.004 130 G CA 0.178 45.229 45.100 -0.082 0.000 0.853 130 G HN 0.261 nan 8.290 nan 0.000 0.501 131 G N -0.786 107.991 108.800 -0.038 0.000 2.164 131 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.154 131 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.154 131 G C 0.501 175.391 174.900 -0.016 0.000 1.014 131 G CA -0.065 45.023 45.100 -0.020 0.000 0.683 131 G HN 1.058 nan 8.290 nan 0.000 0.500 132 C N 1.677 120.973 119.300 -0.007 0.000 2.596 132 C HA 0.457 4.913 4.460 -0.007 0.000 0.414 132 C C 2.072 177.066 174.990 0.006 0.000 1.396 132 C CA 0.774 59.809 59.018 0.027 0.000 1.698 132 C CB -0.069 27.722 27.740 0.086 0.000 2.572 132 C HN 1.358 nan 8.230 nan 0.000 0.604 133 V N 2.707 122.584 119.914 -0.062 0.000 3.319 133 V HA 0.319 4.435 4.120 -0.007 0.000 0.317 133 V C 0.661 176.700 176.094 -0.091 0.000 1.411 133 V CA -0.061 62.193 62.300 -0.077 0.000 1.112 133 V CB -1.618 30.147 31.823 -0.097 0.000 1.031 133 V HN 0.933 nan 8.190 nan 0.000 0.448 134 H N 1.085 120.166 119.070 0.018 0.000 2.886 134 H HA 0.534 5.086 4.556 -0.007 0.000 0.329 134 H C 1.617 176.953 175.328 0.013 0.000 1.044 134 H CA 0.644 56.703 56.048 0.018 0.000 1.456 134 H CB 1.788 31.563 29.762 0.022 0.000 1.464 134 H HN 0.353 nan 8.280 nan 0.000 0.573 135 A N 3.715 126.608 122.820 0.121 0.000 1.940 135 A HA -0.105 4.211 4.320 -0.007 0.000 0.219 135 A C 0.998 178.627 177.584 0.075 0.000 1.176 135 A CA 1.077 53.158 52.037 0.073 0.000 0.631 135 A CB 0.026 19.057 19.000 0.053 0.000 0.814 135 A HN 0.435 nan 8.150 nan 0.000 0.446 136 V N 1.056 121.023 119.914 0.088 0.000 2.288 136 V HA 0.236 4.352 4.120 -0.007 0.000 0.266 136 V C 0.358 176.491 176.094 0.064 0.000 1.048 136 V CA -0.462 61.872 62.300 0.057 0.000 0.842 136 V CB 0.691 32.532 31.823 0.030 0.000 1.064 136 V HN 0.299 nan 8.190 nan 0.000 0.472 137 V N 6.126 126.080 119.914 0.068 0.000 2.928 137 V HA -0.022 4.094 4.120 -0.007 0.000 0.307 137 V C 0.737 176.847 176.094 0.026 0.000 1.105 137 V CA 0.270 62.612 62.300 0.070 0.000 1.223 137 V CB 0.782 32.637 31.823 0.054 0.000 0.930 137 V HN 0.984 nan 8.190 nan 0.000 0.499 138 C N 6.041 125.360 119.300 0.032 0.000 2.604 138 C HA 0.244 4.700 4.460 -0.007 0.000 0.396 138 C C 1.706 176.693 174.990 -0.005 0.000 1.282 138 C CA -0.393 58.621 59.018 -0.007 0.000 2.292 138 C CB 0.254 28.012 27.740 0.030 0.000 2.633 138 C HN 0.927 nan 8.230 nan 0.000 0.620 139 L N 0.998 122.203 121.223 -0.030 0.000 2.416 139 L HA 0.136 4.472 4.340 -0.007 0.000 0.216 139 L C 1.170 178.022 176.870 -0.028 0.000 1.098 139 L CA 0.835 55.651 54.840 -0.041 0.000 0.840 139 L CB -0.370 41.625 42.059 -0.107 0.000 0.981 139 L HN 0.803 nan 8.230 nan 0.000 0.462 140 R N -1.417 119.080 120.500 -0.004 0.000 2.781 140 R HA 0.356 4.692 4.340 -0.007 0.000 0.268 140 R C -0.905 175.402 176.300 0.011 0.000 1.047 140 R CA -0.849 55.254 56.100 0.005 0.000 0.925 140 R CB 0.847 31.154 30.300 0.012 0.000 1.246 140 R HN -0.211 nan 8.270 nan 0.000 0.456 141 Q N 0.617 120.400 119.800 -0.028 0.000 2.288 141 Q HA 0.311 4.647 4.340 -0.007 0.000 0.254 141 Q C -0.114 175.828 176.000 -0.096 0.000 0.932 141 Q CA -0.210 55.545 55.803 -0.080 0.000 0.902 141 Q CB 1.142 29.814 28.738 -0.109 0.000 1.203 141 Q HN 0.764 nan 8.270 nan 0.000 0.415 142 G N 4.111 112.838 108.800 -0.120 0.000 2.414 142 G HA2 0.087 4.043 3.960 -0.007 0.000 0.236 142 G HA3 0.087 4.043 3.960 -0.007 0.000 0.236 142 G C -1.920 172.793 174.900 -0.311 0.000 1.293 142 G CA -1.030 43.875 45.100 -0.326 0.000 0.869 142 G HN 0.660 nan 8.290 nan 0.000 0.556 143 P HA -0.043 nan 4.420 nan 0.000 0.225 143 P C 1.363 178.531 177.300 -0.221 0.000 1.148 143 P CA 0.371 63.295 63.100 -0.294 0.000 0.779 143 P CB 0.252 31.758 31.700 -0.322 0.000 0.780 144 L N -3.237 117.788 121.223 -0.330 0.000 2.640 144 L HA 0.205 4.541 4.340 -0.007 0.000 0.230 144 L C 0.639 177.507 176.870 -0.002 0.000 1.123 144 L CA -0.816 53.870 54.840 -0.257 0.000 0.900 144 L CB -1.442 40.231 42.059 -0.643 0.000 1.146 144 L HN -0.021 nan 8.230 nan 0.000 0.484 145 Y N 0.568 120.828 120.300 -0.067 0.000 2.480 145 Y HA 0.445 4.991 4.550 -0.007 0.000 0.338 145 Y C 0.882 176.821 175.900 0.065 0.000 1.220 145 Y CA 0.765 58.912 58.100 0.078 0.000 1.430 145 Y CB 0.434 38.918 38.460 0.041 0.000 1.311 145 Y HN 0.146 nan 8.280 nan 0.000 0.575 146 G N 4.451 112.771 108.800 -0.799 0.000 2.369 146 G HA2 0.001 3.957 3.960 -0.007 0.000 0.295 146 G HA3 0.001 3.957 3.960 -0.007 0.000 0.295 146 G C -2.157 172.538 174.900 -0.341 0.000 1.298 146 G CA -0.477 44.292 45.100 -0.552 0.000 0.940 146 G HN 0.519 nan 8.290 nan 0.000 0.536 147 P HA 0.294 nan 4.420 nan 0.000 0.223 147 P C 1.271 178.525 177.300 -0.077 0.000 1.151 147 P CA 2.176 65.203 63.100 -0.121 0.000 0.787 147 P CB -0.157 31.496 31.700 -0.079 0.000 0.788 148 G N -0.136 108.630 108.800 -0.055 0.000 2.698 148 G HA2 0.135 4.091 3.960 -0.007 0.000 0.225 148 G HA3 0.135 4.091 3.960 -0.007 0.000 0.225 148 G C -0.330 174.561 174.900 -0.016 0.000 1.345 148 G CA -0.338 44.751 45.100 -0.019 0.000 0.871 148 G HN 0.543 nan 8.290 nan 0.000 0.540 149 A N -0.526 122.291 122.820 -0.006 0.000 3.176 149 A HA 0.698 5.014 4.320 -0.007 0.000 0.265 149 A C 0.464 178.044 177.584 -0.008 0.000 0.936 149 A CA 0.985 53.019 52.037 -0.006 0.000 1.033 149 A CB 0.085 19.085 19.000 0.000 0.000 1.158 149 A HN 1.615 nan 8.150 nan 0.000 0.485 150 T N 0.667 115.212 114.554 -0.014 0.000 2.867 150 T HA 0.167 4.513 4.350 -0.007 0.000 0.297 150 T C 1.609 176.301 174.700 -0.014 0.000 0.989 150 T CA 0.218 62.308 62.100 -0.017 0.000 1.159 150 T CB 1.289 70.142 68.868 -0.025 0.000 0.928 150 T HN 0.208 nan 8.240 nan 0.000 0.538 151 V N 2.183 122.089 119.914 -0.013 0.000 2.446 151 V HA 0.231 4.347 4.120 -0.007 0.000 0.244 151 V C 1.126 177.212 176.094 -0.012 0.000 1.039 151 V CA 1.474 63.767 62.300 -0.011 0.000 1.045 151 V CB -0.354 31.463 31.823 -0.008 0.000 0.681 151 V HN 1.042 nan 8.190 nan 0.000 0.459 152 A N -1.097 121.713 122.820 -0.016 0.000 2.486 152 A HA 0.778 5.094 4.320 -0.007 0.000 0.300 152 A C -0.125 177.445 177.584 -0.023 0.000 1.048 152 A CA 0.137 52.164 52.037 -0.017 0.000 0.696 152 A CB 1.497 20.488 19.000 -0.016 0.000 1.278 152 A HN 0.322 nan 8.150 nan 0.000 0.405 153 G N 0.241 109.027 108.800 -0.023 0.000 2.753 153 G HA2 0.696 4.652 3.960 -0.007 0.000 0.285 153 G HA3 0.696 4.652 3.960 -0.007 0.000 0.285 153 G C -2.823 172.057 174.900 -0.032 0.000 1.344 153 G CA -1.721 43.362 45.100 -0.028 0.000 1.050 153 G HN 0.524 nan 8.290 nan 0.000 0.532 154 P HA 0.153 nan 4.420 nan 0.000 0.262 154 P C -0.543 176.737 177.300 -0.033 0.000 1.199 154 P CA 0.449 63.522 63.100 -0.045 0.000 0.763 154 P CB 0.410 32.084 31.700 -0.044 0.000 0.790 155 Q N 2.028 121.806 119.800 -0.037 0.000 2.522 155 Q HA 0.562 4.898 4.340 -0.007 0.000 0.285 155 Q C -1.629 174.369 176.000 -0.003 0.000 0.982 155 Q CA -1.081 54.715 55.803 -0.013 0.000 0.805 155 Q CB 2.228 30.962 28.738 -0.007 0.000 1.457 155 Q HN 0.504 nan 8.270 nan 0.000 0.394 156 Q N 0.297 120.120 119.800 0.039 0.000 2.418 156 Q HA 0.525 4.860 4.340 -0.007 0.000 0.282 156 Q C -0.662 175.392 176.000 0.090 0.000 1.044 156 Q CA -0.970 54.891 55.803 0.097 0.000 0.813 156 Q CB 2.265 31.123 28.738 0.199 0.000 1.428 156 Q HN 0.731 nan 8.270 nan 0.000 0.402 157 R N 1.230 121.795 120.500 0.108 0.000 2.090 157 R HA 0.157 4.493 4.340 -0.007 0.000 0.219 157 R C 1.036 177.372 176.300 0.060 0.000 1.100 157 R CA 1.131 57.276 56.100 0.075 0.000 0.991 157 R CB 0.154 30.499 30.300 0.075 0.000 0.893 157 R HN 0.756 nan 8.270 nan 0.000 0.443 158 G N 0.116 108.966 108.800 0.084 0.000 3.022 158 G HA2 0.083 4.039 3.960 -0.007 0.000 0.157 158 G HA3 0.083 4.039 3.960 -0.007 0.000 0.157 158 G C 0.191 175.042 174.900 -0.083 0.000 1.468 158 G CA 0.168 45.249 45.100 -0.031 0.000 1.058 158 G HN 0.267 nan 8.290 nan 0.000 0.581 159 S N -1.576 113.951 115.700 -0.288 0.000 3.025 159 S HA 0.232 4.698 4.470 -0.007 0.000 0.251 159 S C 0.627 175.048 174.600 -0.300 0.000 0.954 159 S CA -0.352 57.722 58.200 -0.208 0.000 1.092 159 S CB -0.344 62.756 63.200 -0.166 0.000 1.079 159 S HN 0.572 nan 8.310 nan 0.000 0.543 160 H N 0.696 119.619 119.070 -0.244 0.000 2.547 160 H HA 0.286 4.838 4.556 -0.007 0.000 0.272 160 H C -0.356 174.580 175.328 -0.654 0.000 0.989 160 H CA 0.522 56.257 56.048 -0.521 0.000 1.214 160 H CB 0.058 29.319 29.762 -0.836 0.000 1.389 160 H HN 0.485 nan 8.280 nan 0.000 0.577 161 F N -0.104 119.902 119.950 0.094 0.000 2.523 161 F HA 0.491 5.014 4.527 -0.006 0.000 0.329 161 F C 0.096 175.910 175.800 0.023 0.000 1.061 161 F CA -1.099 56.934 58.000 0.055 0.000 0.967 161 F CB 2.107 41.138 39.000 0.050 0.000 1.218 161 F HN -0.307 nan 8.300 nan 0.000 0.480 162 V N 2.156 122.208 119.914 0.231 0.000 3.007 162 V HA 0.563 4.679 4.120 -0.007 0.000 0.311 162 V C -0.537 175.620 176.094 0.106 0.000 1.120 162 V CA -0.823 61.550 62.300 0.121 0.000 0.980 162 V CB 2.534 34.400 31.823 0.072 0.000 1.033 162 V HN 0.574 nan 8.190 nan 0.000 0.429 163 V N 0.000 119.951 119.914 0.062 0.000 2.409 163 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 163 V CA 0.000 62.322 62.300 0.036 0.000 1.235 163 V CB 0.000 31.834 31.823 0.019 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556