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 1a73_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 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.068 19.000 0.114 0.000 0.831 3 L N 2.913 124.151 121.223 0.025 0.000 2.540 3 L HA 0.253 4.589 4.340 -0.007 0.000 0.276 3 L C 1.270 178.135 176.870 -0.008 0.000 1.212 3 L CA 0.477 55.302 54.840 -0.024 0.000 0.893 3 L CB 0.416 42.419 42.059 -0.093 0.000 1.138 3 L HN 0.865 nan 8.230 nan 0.000 0.491 4 T N -0.671 113.876 114.554 -0.012 0.000 2.754 4 T HA 0.094 4.439 4.350 -0.007 0.000 0.286 4 T C 1.145 175.830 174.700 -0.025 0.000 0.997 4 T CA -0.754 61.339 62.100 -0.012 0.000 0.982 4 T CB 0.770 69.632 68.868 -0.010 0.000 1.027 4 T HN 0.487 nan 8.240 nan 0.000 0.529 5 N N 0.706 119.391 118.700 -0.026 0.000 2.166 5 N HA -0.070 4.665 4.740 -0.007 0.000 0.186 5 N C 2.208 177.687 175.510 -0.051 0.000 1.019 5 N CA 1.505 54.531 53.050 -0.040 0.000 0.856 5 N CB -1.080 37.387 38.487 -0.034 0.000 0.993 5 N HN 0.820 nan 8.380 nan 0.000 0.426 6 A N 1.157 123.953 122.820 -0.039 0.000 1.933 6 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 6 A C 2.149 179.705 177.584 -0.047 0.000 1.175 6 A CA 1.283 53.295 52.037 -0.041 0.000 0.628 6 A CB -0.531 18.452 19.000 -0.028 0.000 0.814 6 A HN 0.348 nan 8.150 nan 0.000 0.444 7 Q N -0.745 119.029 119.800 -0.043 0.000 2.119 7 Q HA -0.082 4.253 4.340 -0.007 0.000 0.201 7 Q C 1.948 177.905 176.000 -0.072 0.000 0.972 7 Q CA 1.070 56.846 55.803 -0.044 0.000 0.847 7 Q CB -0.205 28.511 28.738 -0.036 0.000 0.903 7 Q HN 0.591 nan 8.270 nan 0.000 0.433 8 I N 0.732 121.246 120.570 -0.093 0.000 2.252 8 I HA -0.232 3.933 4.170 -0.007 0.000 0.245 8 I C 2.219 178.225 176.117 -0.185 0.000 1.102 8 I CA 1.235 62.441 61.300 -0.156 0.000 1.385 8 I CB -0.871 37.040 38.000 -0.149 0.000 1.064 8 I HN 0.297 nan 8.210 nan 0.000 0.414 9 L N 0.620 121.761 121.223 -0.137 0.000 2.083 9 L HA -0.202 4.133 4.340 -0.007 0.000 0.209 9 L C 2.751 179.552 176.870 -0.115 0.000 1.083 9 L CA 1.401 56.161 54.840 -0.133 0.000 0.752 9 L CB -0.567 41.434 42.059 -0.096 0.000 0.899 9 L HN 0.199 nan 8.230 nan 0.000 0.433 10 A N -0.679 122.091 122.820 -0.085 0.000 1.930 10 A HA -0.130 4.185 4.320 -0.007 0.000 0.217 10 A C 2.279 179.835 177.584 -0.048 0.000 1.175 10 A CA 1.444 53.449 52.037 -0.053 0.000 0.627 10 A CB -0.612 18.370 19.000 -0.029 0.000 0.815 10 A HN 0.218 nan 8.150 nan 0.000 0.443 11 V N 0.110 119.970 119.914 -0.090 0.000 2.427 11 V HA -0.225 3.890 4.120 -0.007 0.000 0.248 11 V C 2.373 178.383 176.094 -0.140 0.000 1.051 11 V CA 1.864 64.109 62.300 -0.092 0.000 1.048 11 V CB -0.560 31.099 31.823 -0.273 0.000 0.666 11 V HN 0.575 nan 8.190 nan 0.000 0.456 12 I N -0.057 120.369 120.570 -0.239 0.000 2.315 12 I HA -0.198 3.968 4.170 -0.007 0.000 0.248 12 I C 2.227 178.290 176.117 -0.090 0.000 1.117 12 I CA 1.395 62.534 61.300 -0.268 0.000 1.404 12 I CB -0.419 37.380 38.000 -0.336 0.000 1.071 12 I HN 0.308 nan 8.210 nan 0.000 0.419 13 D N 0.509 120.864 120.400 -0.075 0.000 2.117 13 D HA -0.148 4.487 4.640 -0.007 0.000 0.197 13 D C 2.410 178.706 176.300 -0.006 0.000 0.987 13 D CA 1.860 55.835 54.000 -0.042 0.000 0.829 13 D CB -0.199 40.574 40.800 -0.047 0.000 0.961 13 D HN 0.337 nan 8.370 nan 0.000 0.460 14 S N -0.731 114.988 115.700 0.032 0.000 2.402 14 S HA -0.161 4.305 4.470 -0.007 0.000 0.229 14 S C 2.038 176.690 174.600 0.086 0.000 1.021 14 S CA 0.563 58.810 58.200 0.078 0.000 0.974 14 S CB -0.847 62.440 63.200 0.144 0.000 0.800 14 S HN 0.482 nan 8.310 nan 0.000 0.484 15 W N 2.399 123.574 121.300 -0.209 0.000 2.379 15 W HA 0.008 4.664 4.660 -0.007 0.000 0.307 15 W C 2.161 178.483 176.519 -0.328 0.000 1.200 15 W CA 1.618 58.676 57.345 -0.477 0.000 1.297 15 W CB -0.219 28.793 29.460 -0.747 0.000 1.140 15 W HN 0.307 nan 8.180 nan 0.000 0.507 16 E N -0.054 120.160 120.200 0.023 0.000 2.085 16 E HA -0.277 4.068 4.350 -0.007 0.000 0.194 16 E C 2.051 178.470 176.600 -0.302 0.000 0.994 16 E CA 1.519 57.815 56.400 -0.173 0.000 0.801 16 E CB -0.422 29.248 29.700 -0.050 0.000 0.743 16 E HN 0.429 nan 8.360 nan 0.000 0.453 17 E N 0.038 120.128 120.200 -0.184 0.000 2.085 17 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 17 E C 2.065 178.542 176.600 -0.205 0.000 0.994 17 E CA 1.465 57.773 56.400 -0.154 0.000 0.801 17 E CB 0.076 29.733 29.700 -0.072 0.000 0.743 17 E HN 0.198 nan 8.360 nan 0.000 0.453 18 T N 0.434 114.848 114.554 -0.233 0.000 2.770 18 T HA -0.086 4.260 4.350 -0.007 0.000 0.263 18 T C 2.033 176.334 174.700 -0.664 0.000 1.039 18 T CA 1.008 62.961 62.100 -0.245 0.000 1.142 18 T CB -0.149 68.715 68.868 -0.008 0.000 0.868 18 T HN -0.011 nan 8.240 nan 0.000 0.435 19 V N 1.594 120.847 119.914 -1.103 0.000 2.490 19 V HA -0.076 4.039 4.120 -0.007 0.000 0.250 19 V C 2.831 178.329 176.094 -0.992 0.000 1.061 19 V CA 1.780 62.982 62.300 -1.830 0.000 1.064 19 V CB -1.299 29.480 31.823 -1.740 0.000 0.670 19 V HN 0.607 nan 8.190 nan 0.000 0.461 20 G N -0.818 107.619 108.800 -0.604 0.000 2.479 20 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.220 20 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.220 20 G C 1.372 176.238 174.900 -0.057 0.000 1.115 20 G CA 0.520 45.438 45.100 -0.303 0.000 0.757 20 G HN 0.592 nan 8.290 nan 0.000 0.560 21 Q N -0.710 119.012 119.800 -0.130 0.000 2.360 21 Q HA 0.209 4.544 4.340 -0.007 0.000 0.202 21 Q C -0.130 175.950 176.000 0.134 0.000 0.915 21 Q CA -0.536 55.270 55.803 0.004 0.000 0.943 21 Q CB 0.357 29.090 28.738 -0.007 0.000 1.064 21 Q HN 0.301 nan 8.270 nan 0.000 0.511 22 F N 1.993 121.904 119.950 -0.064 0.000 2.450 22 F HA 0.206 4.728 4.527 -0.008 0.000 0.339 22 F C -1.734 174.005 175.800 -0.102 0.000 1.146 22 F CA -3.418 54.516 58.000 -0.110 0.000 1.267 22 F CB -0.339 38.574 39.000 -0.144 0.000 1.178 22 F HN -0.120 nan 8.300 nan 0.000 0.585 23 P HA 0.027 nan 4.420 nan 0.000 0.262 23 P C -0.790 176.425 177.300 -0.142 0.000 1.182 23 P CA 0.123 63.188 63.100 -0.059 0.000 0.761 23 P CB 0.278 31.934 31.700 -0.074 0.000 0.795 24 V N 5.608 125.360 119.914 -0.271 0.000 2.364 24 V HA 0.257 4.373 4.120 -0.007 0.000 0.272 24 V C 0.390 176.314 176.094 -0.283 0.000 1.036 24 V CA -0.373 61.633 62.300 -0.490 0.000 0.880 24 V CB 0.630 32.035 31.823 -0.697 0.000 0.991 24 V HN 0.362 nan 8.190 nan 0.000 0.460 25 I N 3.690 124.115 120.570 -0.241 0.000 2.377 25 I HA 0.354 4.520 4.170 -0.007 0.000 0.293 25 I C 0.517 176.394 176.117 -0.400 0.000 0.987 25 I CA -0.141 60.984 61.300 -0.291 0.000 1.185 25 I CB 1.743 39.570 38.000 -0.288 0.000 1.341 25 I HN 0.481 nan 8.210 nan 0.000 0.455 26 T N 5.956 120.282 114.554 -0.380 0.000 2.728 26 T HA 0.335 4.681 4.350 -0.007 0.000 0.296 26 T C -0.092 174.251 174.700 -0.596 0.000 0.940 26 T CA -0.220 61.646 62.100 -0.390 0.000 1.013 26 T CB 0.105 68.853 68.868 -0.199 0.000 0.912 26 T HN 0.295 nan 8.240 nan 0.000 0.484 27 H N 2.319 121.196 119.070 -0.321 0.000 2.495 27 H HA 0.285 4.836 4.556 -0.008 0.000 0.348 27 H C -0.175 174.920 175.328 -0.388 0.000 1.113 27 H CA -0.630 55.257 56.048 -0.269 0.000 1.195 27 H CB 1.142 30.832 29.762 -0.120 0.000 1.521 27 H HN 0.565 nan 8.280 nan 0.000 0.509 28 H N 2.320 121.430 119.070 0.067 0.000 2.552 28 H HA 0.270 4.828 4.556 0.004 0.000 0.311 28 H C 0.270 175.611 175.328 0.022 0.000 1.071 28 H CA -0.396 55.664 56.048 0.020 0.000 1.307 28 H CB 1.365 31.135 29.762 0.013 0.000 1.416 28 H HN 0.374 nan 8.280 nan 0.000 0.464 29 V N 1.748 121.714 119.914 0.087 0.000 3.001 29 V HA 0.595 4.711 4.120 -0.007 0.000 0.314 29 V C -2.745 173.365 176.094 0.027 0.000 1.099 29 V CA -2.778 59.545 62.300 0.038 0.000 0.989 29 V CB 2.618 34.439 31.823 -0.002 0.000 1.040 29 V HN 0.445 nan 8.190 nan 0.000 0.434 30 P HA 0.384 nan 4.420 nan 0.000 0.276 30 P C 0.081 177.370 177.300 -0.019 0.000 1.230 30 P CA -0.100 62.999 63.100 -0.001 0.000 0.776 30 P CB 1.418 33.115 31.700 -0.004 0.000 0.888 31 L N 1.393 122.604 121.223 -0.020 0.000 2.664 31 L HA 0.390 4.726 4.340 -0.007 0.000 0.233 31 L C 1.152 177.988 176.870 -0.057 0.000 1.113 31 L CA 0.338 55.161 54.840 -0.029 0.000 0.896 31 L CB -0.247 41.805 42.059 -0.011 0.000 1.163 31 L HN 0.687 nan 8.230 nan 0.000 0.497 32 G N -0.815 107.944 108.800 -0.070 0.000 2.619 32 G HA2 0.172 4.128 3.960 -0.007 0.000 0.686 32 G HA3 0.172 4.128 3.960 -0.007 0.000 0.686 32 G C 0.403 175.271 174.900 -0.054 0.000 1.256 32 G CA -0.526 44.509 45.100 -0.109 0.000 0.826 32 G HN 0.437 nan 8.290 nan 0.000 0.619 33 G N -0.824 107.950 108.800 -0.044 0.000 2.341 33 G HA2 0.333 4.289 3.960 -0.007 0.000 0.292 33 G HA3 0.333 4.289 3.960 -0.007 0.000 0.292 33 G C 2.253 177.153 174.900 0.001 0.000 1.021 33 G CA 1.205 46.298 45.100 -0.011 0.000 0.905 33 G HN 3.064 nan 8.290 nan 0.000 0.508 34 G N -1.867 106.937 108.800 0.007 0.000 2.228 34 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.270 34 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.270 34 G C 0.619 175.524 174.900 0.008 0.000 0.976 34 G CA 0.855 45.962 45.100 0.012 0.000 0.636 34 G HN 1.315 nan 8.290 nan 0.000 0.542 35 L N -0.187 121.038 121.223 0.003 0.000 2.395 35 L HA 0.615 4.951 4.340 -0.007 0.000 0.269 35 L C 0.555 177.431 176.870 0.010 0.000 1.133 35 L CA -0.574 54.270 54.840 0.006 0.000 0.812 35 L CB 1.278 43.340 42.059 0.005 0.000 1.125 35 L HN 0.119 nan 8.230 nan 0.000 0.452 36 Q N 0.463 120.273 119.800 0.018 0.000 2.342 36 Q HA 0.670 5.006 4.340 -0.007 0.000 0.267 36 Q C -0.280 175.748 176.000 0.047 0.000 1.038 36 Q CA -0.241 55.581 55.803 0.032 0.000 0.832 36 Q CB 2.262 31.018 28.738 0.031 0.000 1.323 36 Q HN 0.702 nan 8.270 nan 0.000 0.448 37 G N 0.166 109.001 108.800 0.057 0.000 3.140 37 G HA2 0.752 4.708 3.960 -0.007 0.000 0.271 37 G HA3 0.752 4.708 3.960 -0.007 0.000 0.271 37 G C -1.234 173.706 174.900 0.067 0.000 1.370 37 G CA -0.589 44.544 45.100 0.055 0.000 1.014 37 G HN 0.501 nan 8.290 nan 0.000 0.541 38 T N 0.211 114.770 114.554 0.008 0.000 2.881 38 T HA 0.581 4.927 4.350 -0.007 0.000 0.290 38 T C -1.354 173.217 174.700 -0.214 0.000 1.000 38 T CA -0.299 61.724 62.100 -0.128 0.000 0.978 38 T CB 1.715 70.515 68.868 -0.114 0.000 0.997 38 T HN 0.232 nan 8.240 nan 0.000 0.443 39 L N 2.881 123.926 121.223 -0.296 0.000 2.381 39 L HA 0.509 4.845 4.340 -0.007 0.000 0.268 39 L C -0.879 175.832 176.870 -0.265 0.000 0.997 39 L CA -0.720 54.023 54.840 -0.163 0.000 0.818 39 L CB 1.578 43.595 42.059 -0.070 0.000 1.310 39 L HN 0.728 nan 8.230 nan 0.000 0.416 40 H N 1.345 120.584 119.070 0.282 0.000 2.638 40 H HA 0.469 5.019 4.556 -0.009 0.000 0.303 40 H C -0.675 174.773 175.328 0.199 0.000 1.034 40 H CA -0.400 55.722 56.048 0.124 0.000 1.225 40 H CB 0.929 30.712 29.762 0.034 0.000 1.394 40 H HN 0.483 nan 8.280 nan 0.000 0.477 41 C N 3.231 122.685 119.300 0.256 0.000 2.388 41 C HA 0.244 4.699 4.460 -0.007 0.000 0.362 41 C C -0.239 174.812 174.990 0.102 0.000 1.266 41 C CA -0.724 58.471 59.018 0.295 0.000 2.028 41 C CB -0.676 27.310 27.740 0.411 0.000 2.440 41 C HN 0.739 nan 8.230 nan 0.000 0.547 42 Y N 1.759 122.108 120.300 0.082 0.000 2.595 42 Y HA 0.303 4.850 4.550 -0.006 0.000 0.336 42 Y C 0.698 176.724 175.900 0.211 0.000 0.996 42 Y CA -0.169 57.986 58.100 0.092 0.000 1.260 42 Y CB 0.068 38.512 38.460 -0.027 0.000 1.108 42 Y HN 0.638 nan 8.280 nan 0.000 0.509 43 E N 3.571 123.889 120.200 0.198 0.000 2.200 43 E HA 0.239 4.585 4.350 -0.007 0.000 0.283 43 E C -0.372 176.047 176.600 -0.302 0.000 1.015 43 E CA -0.659 55.774 56.400 0.055 0.000 0.819 43 E CB 1.921 31.640 29.700 0.032 0.000 1.081 43 E HN 0.570 nan 8.360 nan 0.000 0.397 44 I N 4.488 124.719 120.570 -0.565 0.000 2.648 44 I HA 0.046 4.211 4.170 -0.007 0.000 0.284 44 I C -2.132 173.617 176.117 -0.613 0.000 1.153 44 I CA -1.851 58.718 61.300 -1.218 0.000 1.426 44 I CB 0.751 37.913 38.000 -1.397 0.000 1.381 44 I HN 0.295 nan 8.210 nan 0.000 0.571 45 P HA -0.022 nan 4.420 nan 0.000 0.269 45 P C 0.463 177.800 177.300 0.062 0.000 1.217 45 P CA 0.053 63.043 63.100 -0.183 0.000 0.783 45 P CB 0.506 32.072 31.700 -0.223 0.000 0.898 46 L N -0.078 121.189 121.223 0.074 0.000 2.291 46 L HA 0.067 4.402 4.340 -0.007 0.000 0.214 46 L C 1.089 178.114 176.870 0.258 0.000 1.120 46 L CA 0.998 55.949 54.840 0.184 0.000 0.799 46 L CB -0.321 41.800 42.059 0.104 0.000 0.925 46 L HN 0.426 nan 8.230 nan 0.000 0.446 47 A N -1.052 121.823 122.820 0.093 0.000 2.594 47 A HA 0.771 5.087 4.320 -0.007 0.000 0.291 47 A C -0.733 176.493 177.584 -0.597 0.000 1.105 47 A CA -0.267 51.747 52.037 -0.038 0.000 0.694 47 A CB 0.760 19.746 19.000 -0.024 0.000 1.291 47 A HN -0.019 nan 8.150 nan 0.000 0.410 48 A N 1.429 123.820 122.820 -0.715 0.000 2.483 48 A HA 0.589 4.905 4.320 -0.007 0.000 0.238 48 A C -1.807 175.529 177.584 -0.413 0.000 1.070 48 A CA -0.587 50.944 52.037 -0.843 0.000 0.770 48 A CB -0.838 17.960 19.000 -0.336 0.000 1.008 48 A HN 0.663 nan 8.150 nan 0.000 0.497 49 P HA 0.360 nan 4.420 nan 0.000 0.282 49 P C -0.658 176.380 177.300 -0.437 0.000 1.249 49 P CA -0.087 62.822 63.100 -0.319 0.000 0.806 49 P CB 0.454 32.091 31.700 -0.105 0.000 0.984 50 Y N 0.463 120.762 120.300 -0.002 0.000 2.479 50 Y HA 0.416 4.962 4.550 -0.008 0.000 0.283 50 Y C 1.636 177.460 175.900 -0.127 0.000 1.109 50 Y CA 1.038 59.051 58.100 -0.145 0.000 1.239 50 Y CB -0.004 38.392 38.460 -0.106 0.000 1.108 50 Y HN 0.697 nan 8.280 nan 0.000 0.548 51 G N -0.879 108.072 108.800 0.251 0.000 2.337 51 G HA2 0.161 4.117 3.960 -0.007 0.000 0.310 51 G HA3 0.161 4.117 3.960 -0.007 0.000 0.310 51 G C -1.668 173.500 174.900 0.446 0.000 1.534 51 G CA -1.174 44.130 45.100 0.340 0.000 0.982 51 G HN -0.155 nan 8.290 nan 0.000 0.672 52 V N 1.565 121.684 119.914 0.341 0.000 2.509 52 V HA 0.368 4.484 4.120 -0.007 0.000 0.297 52 V C 1.868 178.141 176.094 0.299 0.000 1.014 52 V CA 2.406 64.862 62.300 0.261 0.000 1.127 52 V CB 0.445 32.371 31.823 0.172 0.000 0.925 52 V HN 2.709 nan 8.190 nan 0.000 0.480 53 G N 4.547 113.419 108.800 0.121 0.000 2.195 53 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.246 53 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.246 53 G C -0.145 174.667 174.900 -0.146 0.000 0.984 53 G CA -0.157 44.835 45.100 -0.180 0.000 0.633 53 G HN 0.532 nan 8.290 nan 0.000 0.525 54 F N 1.479 121.587 119.950 0.263 0.000 2.443 54 F HA 0.769 5.293 4.527 -0.006 0.000 0.335 54 F C 0.535 176.505 175.800 0.283 0.000 1.104 54 F CA -0.059 58.119 58.000 0.297 0.000 1.013 54 F CB 2.221 41.383 39.000 0.270 0.000 1.136 54 F HN 0.419 nan 8.300 nan 0.000 0.470 55 A N 3.183 126.250 122.820 0.411 0.000 2.515 55 A HA 0.591 4.907 4.320 -0.007 0.000 0.298 55 A C -1.270 176.427 177.584 0.189 0.000 1.059 55 A CA -0.979 51.243 52.037 0.309 0.000 0.698 55 A CB 1.678 20.812 19.000 0.224 0.000 1.289 55 A HN 0.697 nan 8.150 nan 0.000 0.404 56 K N 1.485 121.918 120.400 0.055 0.000 2.227 56 K HA 0.222 4.538 4.320 -0.007 0.000 0.280 56 K C -0.059 176.508 176.600 -0.054 0.000 1.041 56 K CA -0.334 55.892 56.287 -0.103 0.000 0.905 56 K CB 0.463 32.858 32.500 -0.174 0.000 1.068 56 K HN 0.762 nan 8.250 nan 0.000 0.470 57 N N 2.806 121.437 118.700 -0.115 0.000 2.205 57 N HA 0.126 4.862 4.740 -0.007 0.000 0.201 57 N C 0.032 175.478 175.510 -0.107 0.000 1.128 57 N CA -0.268 52.746 53.050 -0.060 0.000 0.867 57 N CB 1.167 39.650 38.487 -0.007 0.000 0.996 57 N HN 0.557 nan 8.380 nan 0.000 0.503 58 G N 0.256 108.926 108.800 -0.216 0.000 2.576 58 G HA2 0.404 4.360 3.960 -0.007 0.000 0.290 58 G HA3 0.404 4.360 3.960 -0.007 0.000 0.290 58 G C -2.496 172.234 174.900 -0.284 0.000 1.442 58 G CA -0.917 44.064 45.100 -0.199 0.000 0.792 58 G HN -0.278 nan 8.290 nan 0.000 0.491 59 P HA -0.114 nan 4.420 nan 0.000 0.217 59 P C 1.313 178.452 177.300 -0.267 0.000 1.158 59 P CA 2.629 65.638 63.100 -0.150 0.000 0.887 59 P CB 0.173 31.825 31.700 -0.080 0.000 0.792 60 T N -5.027 109.292 114.554 -0.392 0.000 3.633 60 T HA 0.377 4.722 4.350 -0.007 0.000 0.278 60 T C 0.053 174.197 174.700 -0.927 0.000 0.991 60 T CA -0.678 61.048 62.100 -0.624 0.000 1.036 60 T CB 0.034 68.813 68.868 -0.148 0.000 1.148 60 T HN -0.202 nan 8.240 nan 0.000 0.501 61 R N 0.992 120.840 120.500 -1.088 0.000 2.628 61 R HA 0.602 4.937 4.340 -0.007 0.000 0.288 61 R C -1.265 174.567 176.300 -0.781 0.000 0.980 61 R CA -0.504 55.224 56.100 -0.619 0.000 0.891 61 R CB 1.729 31.891 30.300 -0.230 0.000 1.188 61 R HN 0.444 nan 8.270 nan 0.000 0.450 62 W N 1.266 122.664 121.300 0.164 0.000 3.029 62 W HA 0.471 5.127 4.660 -0.007 0.000 0.339 62 W C -0.275 176.389 176.519 0.242 0.000 1.198 62 W CA -0.612 56.820 57.345 0.144 0.000 1.148 62 W CB 1.907 31.444 29.460 0.129 0.000 1.451 62 W HN 0.298 nan 8.180 nan 0.000 0.564 63 Q N 0.394 120.479 119.800 0.475 0.000 2.451 63 Q HA 0.387 4.723 4.340 -0.007 0.000 0.281 63 Q C -1.849 174.381 176.000 0.383 0.000 1.099 63 Q CA -1.012 55.026 55.803 0.391 0.000 0.806 63 Q CB 3.679 32.555 28.738 0.230 0.000 1.419 63 Q HN 0.349 nan 8.270 nan 0.000 0.427 64 Y N 1.397 121.808 120.300 0.186 0.000 2.341 64 Y HA 0.452 4.998 4.550 -0.007 0.000 0.338 64 Y C -1.172 174.834 175.900 0.177 0.000 0.965 64 Y CA -0.554 57.534 58.100 -0.019 0.000 1.108 64 Y CB 1.200 39.661 38.460 0.002 0.000 1.180 64 Y HN 0.372 nan 8.280 nan 0.000 0.458 65 K N 6.374 126.538 120.400 -0.394 0.000 2.378 65 K HA 0.597 4.913 4.320 -0.007 0.000 0.252 65 K C -1.404 174.998 176.600 -0.330 0.000 0.931 65 K CA -0.813 55.319 56.287 -0.258 0.000 0.794 65 K CB 1.171 33.575 32.500 -0.161 0.000 1.181 65 K HN 0.720 nan 8.250 nan 0.000 0.425 66 R N 1.846 122.290 120.500 -0.095 0.000 2.621 66 R HA 0.328 4.663 4.340 -0.007 0.000 0.284 66 R C -1.153 175.180 176.300 0.055 0.000 0.998 66 R CA -0.764 55.334 56.100 -0.004 0.000 0.895 66 R CB 2.226 32.626 30.300 0.166 0.000 1.195 66 R HN 0.643 nan 8.270 nan 0.000 0.450 67 T N 3.584 118.160 114.554 0.036 0.000 2.756 67 T HA 0.548 4.894 4.350 -0.007 0.000 0.290 67 T C 0.141 174.893 174.700 0.086 0.000 0.985 67 T CA -0.362 61.769 62.100 0.051 0.000 0.955 67 T CB 0.623 69.495 68.868 0.006 0.000 0.930 67 T HN 0.269 nan 8.240 nan 0.000 0.451 68 I N 4.044 124.702 120.570 0.147 0.000 2.410 68 I HA 0.339 4.504 4.170 -0.007 0.000 0.286 68 I C 0.059 176.236 176.117 0.100 0.000 1.009 68 I CA -0.527 60.844 61.300 0.118 0.000 1.111 68 I CB 1.294 39.364 38.000 0.117 0.000 1.262 68 I HN 0.493 nan 8.210 nan 0.000 0.443 69 N N 6.125 124.860 118.700 0.059 0.000 2.740 69 N HA -0.226 4.509 4.740 -0.007 0.000 0.248 69 N C 0.328 175.859 175.510 0.036 0.000 1.062 69 N CA 1.017 54.093 53.050 0.044 0.000 0.704 69 N CB -0.754 37.762 38.487 0.049 0.000 0.968 69 N HN 0.822 nan 8.380 nan 0.000 0.547 70 Q N -4.585 115.231 119.800 0.027 0.000 2.324 70 Q HA -0.245 4.091 4.340 -0.007 0.000 0.200 70 Q C 0.056 176.050 176.000 -0.009 0.000 0.645 70 Q CA 1.626 57.434 55.803 0.008 0.000 1.377 70 Q CB -1.538 27.202 28.738 0.003 0.000 1.486 70 Q HN 0.514 nan 8.270 nan 0.000 0.796 71 V N -0.353 119.562 119.914 0.002 0.000 2.435 71 V HA 0.558 4.674 4.120 -0.007 0.000 0.290 71 V C 0.192 176.208 176.094 -0.129 0.000 1.030 71 V CA -0.608 61.644 62.300 -0.080 0.000 0.881 71 V CB 1.903 33.668 31.823 -0.096 0.000 0.983 71 V HN 0.037 nan 8.190 nan 0.000 0.445 72 V N 7.736 127.525 119.914 -0.209 0.000 2.555 72 V HA 0.407 4.522 4.120 -0.007 0.000 0.286 72 V C 0.177 176.003 176.094 -0.446 0.000 1.044 72 V CA -0.095 62.075 62.300 -0.216 0.000 1.026 72 V CB 0.415 32.137 31.823 -0.168 0.000 0.981 72 V HN 0.943 nan 8.190 nan 0.000 0.480 73 H N 4.950 123.846 119.070 -0.289 0.000 2.538 73 H HA 0.646 5.198 4.556 -0.007 0.000 0.353 73 H C -0.338 174.463 175.328 -0.879 0.000 1.109 73 H CA -0.719 54.971 56.048 -0.595 0.000 1.192 73 H CB 2.413 31.814 29.762 -0.603 0.000 1.555 73 H HN 0.551 nan 8.280 nan 0.000 0.518 74 R N 2.513 122.464 120.500 -0.914 0.000 2.673 74 R HA 0.316 4.651 4.340 -0.007 0.000 0.281 74 R C -1.593 174.309 176.300 -0.662 0.000 0.991 74 R CA -0.591 55.130 56.100 -0.631 0.000 0.896 74 R CB 2.128 32.268 30.300 -0.266 0.000 1.201 74 R HN 0.514 nan 8.270 nan 0.000 0.457 75 W N 1.653 123.026 121.300 0.122 0.000 3.031 75 W HA 0.399 5.054 4.660 -0.007 0.000 0.337 75 W C 0.017 176.650 176.519 0.190 0.000 1.187 75 W CA -1.430 55.999 57.345 0.140 0.000 1.166 75 W CB 1.725 31.248 29.460 0.105 0.000 1.437 75 W HN 0.821 nan 8.180 nan 0.000 0.551 76 G N 0.729 109.788 108.800 0.433 0.000 2.432 76 G HA2 0.147 4.103 3.960 -0.007 0.000 0.239 76 G HA3 0.147 4.103 3.960 -0.007 0.000 0.239 76 G C 1.054 176.227 174.900 0.456 0.000 1.291 76 G CA 0.343 45.684 45.100 0.401 0.000 0.863 76 G HN 0.511 nan 8.290 nan 0.000 0.560 77 S N 1.195 117.211 115.700 0.527 0.000 2.419 77 S HA -0.186 4.280 4.470 -0.007 0.000 0.235 77 S C 1.584 176.521 174.600 0.562 0.000 1.019 77 S CA 1.689 60.287 58.200 0.663 0.000 0.982 77 S CB -0.369 63.353 63.200 0.870 0.000 0.789 77 S HN 0.724 nan 8.310 nan 0.000 0.490 78 H N 0.896 120.281 119.070 0.525 0.000 2.539 78 H HA 0.205 4.756 4.556 -0.007 0.000 0.269 78 H C 2.264 177.662 175.328 0.115 0.000 0.980 78 H CA 0.997 57.232 56.048 0.310 0.000 1.152 78 H CB 0.184 30.069 29.762 0.206 0.000 1.407 78 H HN 0.696 nan 8.280 nan 0.000 0.564 79 T N -2.354 112.310 114.554 0.184 0.000 3.067 79 T HA -0.028 4.318 4.350 -0.007 0.000 0.261 79 T C 2.020 176.425 174.700 -0.491 0.000 1.110 79 T CA 0.424 62.513 62.100 -0.019 0.000 1.113 79 T CB -0.536 68.465 68.868 0.222 0.000 0.917 79 T HN 0.085 nan 8.240 nan 0.000 0.499 80 V N 2.854 122.314 119.914 -0.757 0.000 2.332 80 V HA -0.077 4.039 4.120 -0.007 0.000 0.248 80 V C -0.164 175.182 176.094 -1.247 0.000 1.055 80 V CA 1.826 63.420 62.300 -1.177 0.000 1.038 80 V CB -1.621 29.140 31.823 -1.770 0.000 0.651 80 V HN 0.424 nan 8.190 nan 0.000 0.450 81 P HA -0.122 nan 4.420 nan 0.000 0.221 81 P C 0.942 177.477 177.300 -1.276 0.000 1.145 81 P CA 1.451 63.722 63.100 -1.382 0.000 0.795 81 P CB -0.140 30.611 31.700 -1.583 0.000 0.775 82 F N -2.595 116.873 119.950 -0.804 0.000 2.639 82 F HA 0.172 4.695 4.527 -0.008 0.000 0.300 82 F C 1.553 176.923 175.800 -0.718 0.000 1.109 82 F CA -0.284 57.174 58.000 -0.903 0.000 1.335 82 F CB -0.763 37.197 39.000 -1.732 0.000 1.014 82 F HN -0.239 nan 8.300 nan 0.000 0.537 83 L N -0.008 120.923 121.223 -0.488 0.000 2.353 83 L HA -0.082 4.254 4.340 -0.007 0.000 0.220 83 L C 1.705 178.464 176.870 -0.185 0.000 1.133 83 L CA 1.200 55.845 54.840 -0.325 0.000 0.798 83 L CB -0.627 41.168 42.059 -0.441 0.000 0.922 83 L HN 0.159 nan 8.230 nan 0.000 0.445 84 L N -1.152 119.959 121.223 -0.187 0.000 2.667 84 L HA 0.204 4.540 4.340 -0.007 0.000 0.232 84 L C 0.726 177.572 176.870 -0.040 0.000 1.138 84 L CA 0.203 54.983 54.840 -0.100 0.000 0.921 84 L CB -0.505 41.486 42.059 -0.112 0.000 1.180 84 L HN 0.160 nan 8.230 nan 0.000 0.487 85 E N 0.056 120.241 120.200 -0.025 0.000 2.232 85 E HA 0.452 4.798 4.350 -0.007 0.000 0.264 85 E C -2.146 174.550 176.600 0.160 0.000 0.973 85 E CA -2.223 54.216 56.400 0.065 0.000 0.849 85 E CB 0.303 30.052 29.700 0.082 0.000 1.198 85 E HN -0.092 nan 8.360 nan 0.000 0.407 86 P HA -0.005 nan 4.420 nan 0.000 0.267 86 P C 0.219 177.694 177.300 0.292 0.000 1.200 86 P CA 0.206 63.408 63.100 0.170 0.000 0.772 86 P CB 0.448 32.215 31.700 0.112 0.000 0.855 87 D N 0.345 120.883 120.400 0.230 0.000 2.363 87 D HA 0.016 4.652 4.640 -0.007 0.000 0.214 87 D C -0.265 176.049 176.300 0.023 0.000 1.093 87 D CA -0.079 54.075 54.000 0.257 0.000 0.837 87 D CB -0.111 40.850 40.800 0.269 0.000 0.948 87 D HN 0.454 nan 8.370 nan 0.000 0.507 88 N N -0.132 118.565 118.700 -0.005 0.000 2.708 88 N HA 0.534 5.269 4.740 -0.007 0.000 0.257 88 N C -1.803 173.675 175.510 -0.054 0.000 1.373 88 N CA -0.990 52.019 53.050 -0.067 0.000 0.843 88 N CB 1.788 40.255 38.487 -0.033 0.000 1.503 88 N HN -0.003 nan 8.380 nan 0.000 0.504 89 I N -0.378 120.150 120.570 -0.070 0.000 2.743 89 I HA 0.428 4.594 4.170 -0.007 0.000 0.292 89 I C -1.096 174.994 176.117 -0.044 0.000 1.343 89 I CA 0.001 61.272 61.300 -0.049 0.000 1.038 89 I CB 1.554 39.517 38.000 -0.061 0.000 1.311 89 I HN 0.848 nan 8.210 nan 0.000 0.426 90 N N 5.117 123.801 118.700 -0.027 0.000 2.721 90 N HA -0.182 4.553 4.740 -0.007 0.000 0.249 90 N C 0.903 176.398 175.510 -0.025 0.000 1.072 90 N CA 0.907 53.944 53.050 -0.022 0.000 0.710 90 N CB -0.982 37.491 38.487 -0.023 0.000 0.993 90 N HN 1.441 nan 8.380 nan 0.000 0.547 91 G N -0.870 107.916 108.800 -0.024 0.000 2.155 91 G HA2 -0.374 3.581 3.960 -0.007 0.000 0.257 91 G HA3 -0.374 3.581 3.960 -0.007 0.000 0.257 91 G C -0.099 174.781 174.900 -0.033 0.000 0.983 91 G CA 1.011 46.097 45.100 -0.023 0.000 0.676 91 G HN 0.500 nan 8.290 nan 0.000 0.528 92 K N 0.031 120.401 120.400 -0.050 0.000 2.259 92 K HA 0.567 4.882 4.320 -0.007 0.000 0.252 92 K C 0.158 176.695 176.600 -0.105 0.000 0.936 92 K CA -0.504 55.741 56.287 -0.069 0.000 0.810 92 K CB 1.809 34.265 32.500 -0.073 0.000 1.143 92 K HN 0.048 nan 8.250 nan 0.000 0.427 93 T N 1.402 115.889 114.554 -0.111 0.000 2.916 93 T HA 0.057 4.402 4.350 -0.007 0.000 0.303 93 T C -0.011 174.508 174.700 -0.302 0.000 1.025 93 T CA -0.329 61.677 62.100 -0.156 0.000 1.142 93 T CB -0.016 68.788 68.868 -0.107 0.000 0.947 93 T HN 0.525 nan 8.240 nan 0.000 0.544 94 C N 4.780 123.784 119.300 -0.493 0.000 2.601 94 C HA 0.656 5.112 4.460 -0.007 0.000 0.409 94 C C 1.064 175.302 174.990 -1.254 0.000 1.293 94 C CA -0.646 57.769 59.018 -1.004 0.000 2.101 94 C CB -0.350 26.431 27.740 -1.598 0.000 2.639 94 C HN 1.020 nan 8.230 nan 0.000 0.592 95 T N -0.006 113.920 114.554 -1.046 0.000 2.906 95 T HA 0.717 5.062 4.350 -0.007 0.000 0.295 95 T C -0.558 174.008 174.700 -0.223 0.000 1.075 95 T CA -0.625 61.136 62.100 -0.565 0.000 1.005 95 T CB 1.573 70.311 68.868 -0.216 0.000 1.136 95 T HN 0.936 nan 8.240 nan 0.000 0.498 96 A N 1.657 124.621 122.820 0.241 0.000 2.396 96 A HA 0.579 4.895 4.320 -0.007 0.000 0.279 96 A C 0.512 178.145 177.584 0.081 0.000 1.165 96 A CA -0.457 51.780 52.037 0.334 0.000 0.824 96 A CB -0.380 18.882 19.000 0.436 0.000 1.100 96 A HN 0.950 nan 8.150 nan 0.000 0.516 97 S N 2.582 118.281 115.700 -0.002 0.000 2.433 97 S HA 0.423 4.889 4.470 -0.007 0.000 0.310 97 S C -0.570 173.965 174.600 -0.108 0.000 1.097 97 S CA -0.592 57.575 58.200 -0.055 0.000 1.103 97 S CB -0.015 63.129 63.200 -0.092 0.000 0.992 97 S HN 0.722 nan 8.310 nan 0.000 0.469 98 H N 5.112 124.078 119.070 -0.172 0.000 2.934 98 H HA 0.211 4.762 4.556 -0.008 0.000 0.273 98 H C 0.829 175.940 175.328 -0.362 0.000 1.121 98 H CA -0.480 55.448 56.048 -0.201 0.000 1.451 98 H CB 0.623 30.258 29.762 -0.212 0.000 1.469 98 H HN 0.412 nan 8.280 nan 0.000 0.476 99 L N 2.802 123.939 121.223 -0.143 0.000 2.362 99 L HA -0.136 4.199 4.340 -0.007 0.000 0.219 99 L C 2.017 178.756 176.870 -0.218 0.000 1.134 99 L CA 1.043 55.760 54.840 -0.204 0.000 0.807 99 L CB -0.928 41.073 42.059 -0.096 0.000 0.927 99 L HN 0.787 nan 8.230 nan 0.000 0.447 100 C N -3.450 115.757 119.300 -0.155 0.000 2.799 100 C HA 0.210 4.666 4.460 -0.007 0.000 0.267 100 C C 1.235 176.236 174.990 0.018 0.000 1.257 100 C CA -0.520 58.438 59.018 -0.100 0.000 1.702 100 C CB -1.017 26.661 27.740 -0.102 0.000 1.934 100 C HN 0.618 nan 8.230 nan 0.000 0.594 101 H N 0.958 120.015 119.070 -0.021 0.000 2.776 101 H HA -0.175 4.377 4.556 -0.008 0.000 0.300 101 H C -0.226 175.002 175.328 -0.168 0.000 1.161 101 H CA 1.513 57.502 56.048 -0.100 0.000 1.147 101 H CB -1.838 27.850 29.762 -0.122 0.000 1.366 101 H HN 0.723 nan 8.280 nan 0.000 0.397 102 N N 0.773 119.398 118.700 -0.125 0.000 2.626 102 N HA 0.123 4.859 4.740 -0.007 0.000 0.242 102 N C 0.934 176.243 175.510 -0.335 0.000 1.005 102 N CA 0.182 53.149 53.050 -0.138 0.000 0.905 102 N CB 0.890 39.361 38.487 -0.026 0.000 1.128 102 N HN 0.050 nan 8.380 nan 0.000 0.512 103 T N 2.278 116.630 114.554 -0.336 0.000 2.665 103 T HA -0.165 4.180 4.350 -0.007 0.000 0.268 103 T C 1.615 176.387 174.700 0.120 0.000 1.035 103 T CA 1.373 63.281 62.100 -0.320 0.000 1.151 103 T CB 0.014 68.889 68.868 0.012 0.000 0.862 103 T HN 0.495 nan 8.240 nan 0.000 0.438 104 R N -0.099 120.522 120.500 0.202 0.000 2.237 104 R HA 0.078 4.413 4.340 -0.007 0.000 0.219 104 R C 1.386 177.823 176.300 0.228 0.000 1.080 104 R CA 0.067 56.254 56.100 0.145 0.000 0.995 104 R CB -0.569 29.786 30.300 0.092 0.000 0.875 104 R HN 0.369 nan 8.270 nan 0.000 0.462 105 C N 0.989 120.459 119.300 0.284 0.000 2.653 105 C HA 0.040 4.496 4.460 -0.007 0.000 0.421 105 C C 0.729 175.994 174.990 0.460 0.000 1.334 105 C CA -0.263 58.989 59.018 0.389 0.000 1.885 105 C CB -0.184 27.791 27.740 0.392 0.000 2.645 105 C HN 0.476 nan 8.230 nan 0.000 0.601 106 H N 2.186 121.449 119.070 0.322 0.000 2.662 106 H HA 0.277 4.829 4.556 -0.008 0.000 0.268 106 H C 0.255 175.629 175.328 0.077 0.000 1.152 106 H CA -0.168 56.039 56.048 0.265 0.000 1.072 106 H CB -0.236 29.530 29.762 0.007 0.000 1.660 106 H HN 0.661 nan 8.280 nan 0.000 0.584 107 N N 3.091 121.867 118.700 0.126 0.000 2.427 107 N HA -0.022 4.713 4.740 -0.007 0.000 0.269 107 N C -1.571 173.923 175.510 -0.026 0.000 1.235 107 N CA -1.598 51.373 53.050 -0.131 0.000 0.934 107 N CB 1.192 39.520 38.487 -0.264 0.000 1.121 107 N HN 0.148 nan 8.380 nan 0.000 0.480 108 P HA -0.114 nan 4.420 nan 0.000 0.225 108 P C 1.174 178.481 177.300 0.012 0.000 1.148 108 P CA 0.900 64.011 63.100 0.019 0.000 0.779 108 P CB 0.364 32.054 31.700 -0.016 0.000 0.780 109 L N -1.368 119.843 121.223 -0.019 0.000 2.610 109 L HA 0.000 4.336 4.340 -0.007 0.000 0.232 109 L C 1.818 178.848 176.870 0.268 0.000 1.149 109 L CA 0.721 55.605 54.840 0.074 0.000 0.872 109 L CB -0.833 41.248 42.059 0.037 0.000 0.992 109 L HN 0.162 nan 8.230 nan 0.000 0.447 110 H N -1.177 117.933 119.070 0.066 0.000 2.672 110 H HA 0.342 4.893 4.556 -0.008 0.000 0.277 110 H C -0.058 175.281 175.328 0.017 0.000 1.074 110 H CA -0.393 55.693 56.048 0.063 0.000 1.173 110 H CB 0.882 30.709 29.762 0.108 0.000 1.558 110 H HN 0.161 nan 8.280 nan 0.000 0.539 111 L N 1.164 122.487 121.223 0.167 0.000 2.341 111 L HA 0.473 4.808 4.340 -0.007 0.000 0.267 111 L C -0.242 176.786 176.870 0.263 0.000 1.009 111 L CA -1.037 53.891 54.840 0.148 0.000 0.819 111 L CB 2.170 44.359 42.059 0.216 0.000 1.323 111 L HN 0.201 nan 8.230 nan 0.000 0.425 112 C N -1.459 117.908 119.300 0.111 0.000 3.154 112 C HA 0.581 5.037 4.460 -0.007 0.000 0.312 112 C C -1.194 173.590 174.990 -0.344 0.000 1.349 112 C CA -0.920 58.066 59.018 -0.053 0.000 1.518 112 C CB 2.014 29.728 27.740 -0.044 0.000 1.934 112 C HN 0.989 nan 8.230 nan 0.000 0.462 113 W N 2.521 123.326 121.300 -0.825 0.000 2.393 113 W HA 0.574 5.229 4.660 -0.008 0.000 0.315 113 W C -0.753 175.538 176.519 -0.382 0.000 1.009 113 W CA -0.154 56.696 57.345 -0.826 0.000 1.313 113 W CB 1.103 29.822 29.460 -1.236 0.000 1.269 113 W HN 1.044 nan 8.180 nan 0.000 0.420 114 E N 2.041 122.015 120.200 -0.376 0.000 2.447 114 E HA 0.337 4.683 4.350 -0.007 0.000 0.279 114 E C -0.793 175.615 176.600 -0.321 0.000 1.053 114 E CA -0.842 55.381 56.400 -0.296 0.000 0.840 114 E CB 1.216 30.823 29.700 -0.154 0.000 1.409 114 E HN 0.170 nan 8.360 nan 0.000 0.461 115 S N 0.207 115.778 115.700 -0.215 0.000 2.569 115 S HA -0.033 4.433 4.470 -0.007 0.000 0.274 115 S C 1.050 175.576 174.600 -0.123 0.000 1.353 115 S CA -0.463 57.635 58.200 -0.170 0.000 1.023 115 S CB 0.711 63.850 63.200 -0.101 0.000 0.876 115 S HN 0.623 nan 8.310 nan 0.000 0.540 116 L N 0.966 122.130 121.223 -0.098 0.000 2.131 116 L HA -0.036 4.299 4.340 -0.007 0.000 0.210 116 L C 1.882 178.752 176.870 0.001 0.000 1.092 116 L CA 1.944 56.756 54.840 -0.047 0.000 0.759 116 L CB -1.015 41.025 42.059 -0.032 0.000 0.903 116 L HN 0.792 nan 8.230 nan 0.000 0.435 117 D N -0.445 119.957 120.400 0.003 0.000 2.117 117 D HA -0.166 4.469 4.640 -0.007 0.000 0.198 117 D C 1.764 178.105 176.300 0.068 0.000 0.982 117 D CA 1.274 55.298 54.000 0.039 0.000 0.828 117 D CB -0.048 40.765 40.800 0.021 0.000 0.967 117 D HN 0.368 nan 8.370 nan 0.000 0.464 118 D N 0.133 120.556 120.400 0.038 0.000 2.117 118 D HA -0.140 4.495 4.640 -0.007 0.000 0.197 118 D C 1.788 178.116 176.300 0.046 0.000 0.987 118 D CA 0.552 54.592 54.000 0.066 0.000 0.829 118 D CB -0.392 40.421 40.800 0.021 0.000 0.961 118 D HN 0.096 nan 8.370 nan 0.000 0.460 119 N N 1.291 119.990 118.700 -0.000 0.000 2.018 119 N HA -0.183 4.553 4.740 -0.007 0.000 0.196 119 N C 1.482 177.024 175.510 0.053 0.000 1.043 119 N CA 1.354 54.397 53.050 -0.012 0.000 0.856 119 N CB -0.018 38.453 38.487 -0.027 0.000 1.042 119 N HN 0.150 nan 8.380 nan 0.000 0.423 120 K N -0.365 120.100 120.400 0.109 0.000 2.063 120 K HA -0.062 4.254 4.320 -0.007 0.000 0.208 120 K C 2.105 178.914 176.600 0.347 0.000 1.048 120 K CA 1.248 57.658 56.287 0.204 0.000 0.928 120 K CB -0.574 32.082 32.500 0.260 0.000 0.713 120 K HN 0.306 nan 8.250 nan 0.000 0.442 121 G N 1.641 110.653 108.800 0.354 0.000 2.485 121 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.221 121 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.221 121 G C 1.361 176.532 174.900 0.453 0.000 1.115 121 G CA 0.595 45.977 45.100 0.470 0.000 0.751 121 G HN 0.266 nan 8.290 nan 0.000 0.567 122 R N 0.097 120.748 120.500 0.253 0.000 2.241 122 R HA -0.036 4.299 4.340 -0.007 0.000 0.224 122 R C 1.985 178.404 176.300 0.197 0.000 1.101 122 R CA 0.788 57.005 56.100 0.193 0.000 0.995 122 R CB -0.194 30.111 30.300 0.009 0.000 0.870 122 R HN 0.262 nan 8.270 nan 0.000 0.463 123 N N -0.208 118.487 118.700 -0.007 0.000 2.289 123 N HA -0.170 4.565 4.740 -0.007 0.000 0.184 123 N C 0.755 175.861 175.510 -0.674 0.000 1.016 123 N CA 0.962 53.665 53.050 -0.578 0.000 0.872 123 N CB 0.014 37.746 38.487 -1.258 0.000 0.973 123 N HN 0.392 nan 8.380 nan 0.000 0.433 124 W N -0.318 121.037 121.300 0.091 0.000 3.132 124 W HA 0.322 4.978 4.660 -0.006 0.000 0.364 124 W C 0.153 176.794 176.519 0.203 0.000 1.129 124 W CA -1.157 56.268 57.345 0.134 0.000 1.815 124 W CB -0.665 28.858 29.460 0.105 0.000 1.099 124 W HN -0.128 nan 8.180 nan 0.000 0.605 125 C N 4.473 123.948 119.300 0.292 0.000 2.653 125 C HA 0.048 4.504 4.460 -0.007 0.000 0.421 125 C C 0.084 175.074 174.990 -0.001 0.000 1.334 125 C CA -1.111 58.038 59.018 0.218 0.000 1.885 125 C CB 0.641 28.539 27.740 0.263 0.000 2.645 125 C HN 0.045 nan 8.230 nan 0.000 0.601 126 P HA 0.166 nan 4.420 nan 0.000 0.230 126 P C 0.538 177.604 177.300 -0.391 0.000 1.158 126 P CA 1.769 64.464 63.100 -0.675 0.000 0.769 126 P CB -0.178 31.237 31.700 -0.475 0.000 0.807 127 G N 0.322 109.031 108.800 -0.151 0.000 2.555 127 G HA2 -0.101 3.855 3.960 -0.007 0.000 0.686 127 G HA3 -0.101 3.855 3.960 -0.007 0.000 0.686 127 G C -2.440 172.437 174.900 -0.039 0.000 1.275 127 G CA -0.251 44.800 45.100 -0.082 0.000 0.871 127 G HN -0.146 nan 8.290 nan 0.000 0.603 128 P HA -0.026 nan 4.420 nan 0.000 0.226 128 P C 0.827 178.121 177.300 -0.009 0.000 1.153 128 P CA 1.087 64.188 63.100 0.002 0.000 0.777 128 P CB 0.149 31.854 31.700 0.009 0.000 0.794 129 N N -1.161 117.523 118.700 -0.026 0.000 2.171 129 N HA 0.098 4.834 4.740 -0.007 0.000 0.212 129 N C 1.317 176.803 175.510 -0.040 0.000 1.184 129 N CA 0.290 53.326 53.050 -0.024 0.000 0.888 129 N CB 0.746 39.222 38.487 -0.017 0.000 1.038 129 N HN 0.174 nan 8.380 nan 0.000 0.517 130 G N -0.682 108.075 108.800 -0.071 0.000 3.377 130 G HA2 0.371 4.327 3.960 -0.007 0.000 0.257 130 G HA3 0.371 4.327 3.960 -0.007 0.000 0.257 130 G C 0.808 175.661 174.900 -0.078 0.000 1.038 130 G CA 0.266 45.306 45.100 -0.100 0.000 0.809 130 G HN 0.248 nan 8.290 nan 0.000 0.526 131 G N -0.915 107.858 108.800 -0.046 0.000 2.164 131 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.154 131 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.154 131 G C 0.495 175.386 174.900 -0.016 0.000 1.014 131 G CA -0.093 44.993 45.100 -0.023 0.000 0.683 131 G HN 0.976 nan 8.290 nan 0.000 0.500 132 C N 1.715 121.010 119.300 -0.007 0.000 2.538 132 C HA 0.431 4.887 4.460 -0.007 0.000 0.408 132 C C 2.107 177.102 174.990 0.008 0.000 1.421 132 C CA 0.940 59.975 59.018 0.028 0.000 1.642 132 C CB -0.080 27.708 27.740 0.080 0.000 2.553 132 C HN 1.356 nan 8.230 nan 0.000 0.604 133 V N 2.631 122.513 119.914 -0.054 0.000 3.528 133 V HA 0.316 4.432 4.120 -0.007 0.000 0.294 133 V C 0.714 176.767 176.094 -0.069 0.000 1.404 133 V CA -0.020 62.240 62.300 -0.065 0.000 1.065 133 V CB -1.555 30.216 31.823 -0.087 0.000 0.904 133 V HN 0.935 nan 8.190 nan 0.000 0.435 134 H N 1.160 120.243 119.070 0.021 0.000 2.964 134 H HA 0.489 5.041 4.556 -0.008 0.000 0.328 134 H C 1.622 176.959 175.328 0.015 0.000 1.030 134 H CA 0.657 56.717 56.048 0.020 0.000 1.445 134 H CB 1.731 31.508 29.762 0.024 0.000 1.449 134 H HN 0.375 nan 8.280 nan 0.000 0.581 135 A N 3.803 126.697 122.820 0.123 0.000 1.940 135 A HA -0.090 4.226 4.320 -0.007 0.000 0.219 135 A C 0.964 178.592 177.584 0.074 0.000 1.176 135 A CA 0.982 53.063 52.037 0.074 0.000 0.631 135 A CB 0.094 19.125 19.000 0.053 0.000 0.814 135 A HN 0.430 nan 8.150 nan 0.000 0.446 136 V N 1.071 121.035 119.914 0.083 0.000 2.288 136 V HA 0.231 4.347 4.120 -0.007 0.000 0.266 136 V C 0.332 176.463 176.094 0.061 0.000 1.048 136 V CA -0.472 61.860 62.300 0.054 0.000 0.842 136 V CB 0.747 32.587 31.823 0.029 0.000 1.064 136 V HN 0.273 nan 8.190 nan 0.000 0.472 137 V N 6.143 126.096 119.914 0.065 0.000 2.901 137 V HA -0.002 4.113 4.120 -0.007 0.000 0.307 137 V C 0.741 176.854 176.094 0.032 0.000 1.084 137 V CA 0.200 62.541 62.300 0.069 0.000 1.184 137 V CB 0.782 32.637 31.823 0.054 0.000 0.941 137 V HN 1.000 nan 8.190 nan 0.000 0.493 138 C N 6.254 125.578 119.300 0.040 0.000 2.657 138 C HA 0.199 4.655 4.460 -0.007 0.000 0.404 138 C C 1.746 176.739 174.990 0.005 0.000 1.291 138 C CA -0.365 58.656 59.018 0.006 0.000 2.218 138 C CB 0.074 27.841 27.740 0.046 0.000 2.687 138 C HN 0.922 nan 8.230 nan 0.000 0.634 139 L N 1.313 122.525 121.223 -0.019 0.000 2.477 139 L HA 0.132 4.468 4.340 -0.007 0.000 0.220 139 L C 1.133 177.988 176.870 -0.025 0.000 1.106 139 L CA 0.823 55.644 54.840 -0.032 0.000 0.851 139 L CB -0.402 41.599 42.059 -0.097 0.000 0.994 139 L HN 0.810 nan 8.230 nan 0.000 0.462 140 R N -1.505 118.993 120.500 -0.003 0.000 2.747 140 R HA 0.323 4.659 4.340 -0.007 0.000 0.272 140 R C -0.937 175.361 176.300 -0.004 0.000 1.032 140 R CA -0.846 55.251 56.100 -0.005 0.000 0.896 140 R CB 0.882 31.178 30.300 -0.005 0.000 1.253 140 R HN -0.203 nan 8.270 nan 0.000 0.461 141 Q N 0.697 120.467 119.800 -0.049 0.000 2.314 141 Q HA 0.299 4.634 4.340 -0.007 0.000 0.258 141 Q C -0.084 175.843 176.000 -0.121 0.000 0.954 141 Q CA -0.102 55.641 55.803 -0.100 0.000 0.890 141 Q CB 1.058 29.712 28.738 -0.140 0.000 1.210 141 Q HN 0.762 nan 8.270 nan 0.000 0.410 142 G N 4.147 112.866 108.800 -0.136 0.000 2.414 142 G HA2 0.087 4.042 3.960 -0.007 0.000 0.236 142 G HA3 0.087 4.042 3.960 -0.007 0.000 0.236 142 G C -1.881 172.814 174.900 -0.341 0.000 1.293 142 G CA -1.037 43.847 45.100 -0.360 0.000 0.869 142 G HN 0.658 nan 8.290 nan 0.000 0.556 143 P HA -0.064 nan 4.420 nan 0.000 0.221 143 P C 1.380 178.538 177.300 -0.235 0.000 1.145 143 P CA 0.447 63.356 63.100 -0.318 0.000 0.795 143 P CB 0.242 31.735 31.700 -0.345 0.000 0.775 144 L N -3.344 117.671 121.223 -0.347 0.000 2.640 144 L HA 0.204 4.539 4.340 -0.007 0.000 0.230 144 L C 0.694 177.552 176.870 -0.021 0.000 1.123 144 L CA -0.926 53.748 54.840 -0.277 0.000 0.900 144 L CB -1.594 40.053 42.059 -0.686 0.000 1.146 144 L HN -0.017 nan 8.230 nan 0.000 0.484 145 Y N 0.704 120.958 120.300 -0.077 0.000 2.480 145 Y HA 0.429 4.974 4.550 -0.008 0.000 0.338 145 Y C 0.913 176.850 175.900 0.061 0.000 1.220 145 Y CA 0.788 58.931 58.100 0.071 0.000 1.430 145 Y CB 0.441 38.920 38.460 0.032 0.000 1.311 145 Y HN 0.169 nan 8.280 nan 0.000 0.575 146 G N 4.061 112.341 108.800 -0.868 0.000 2.359 146 G HA2 0.004 3.959 3.960 -0.007 0.000 0.303 146 G HA3 0.004 3.959 3.960 -0.007 0.000 0.303 146 G C -2.170 172.515 174.900 -0.358 0.000 1.293 146 G CA -0.532 44.211 45.100 -0.594 0.000 0.964 146 G HN 0.477 nan 8.290 nan 0.000 0.531 147 P HA 0.307 nan 4.420 nan 0.000 0.222 147 P C 1.295 178.548 177.300 -0.079 0.000 1.147 147 P CA 2.251 65.277 63.100 -0.123 0.000 0.790 147 P CB -0.236 31.416 31.700 -0.078 0.000 0.780 148 G N -0.492 108.273 108.800 -0.058 0.000 2.760 148 G HA2 0.106 4.062 3.960 -0.007 0.000 0.246 148 G HA3 0.106 4.062 3.960 -0.007 0.000 0.246 148 G C -0.289 174.602 174.900 -0.016 0.000 1.359 148 G CA -0.479 44.609 45.100 -0.019 0.000 0.861 148 G HN 0.516 nan 8.290 nan 0.000 0.541 149 A N -0.439 122.378 122.820 -0.005 0.000 3.355 149 A HA 0.702 5.018 4.320 -0.007 0.000 0.290 149 A C 0.385 177.965 177.584 -0.007 0.000 0.973 149 A CA 0.899 52.932 52.037 -0.006 0.000 0.933 149 A CB 0.222 19.223 19.000 0.001 0.000 1.138 149 A HN 1.536 nan 8.150 nan 0.000 0.490 150 T N 0.861 115.406 114.554 -0.014 0.000 2.853 150 T HA 0.191 4.536 4.350 -0.007 0.000 0.298 150 T C 1.643 176.334 174.700 -0.014 0.000 0.978 150 T CA 0.054 62.144 62.100 -0.017 0.000 1.152 150 T CB 1.322 70.175 68.868 -0.024 0.000 0.914 150 T HN 0.224 nan 8.240 nan 0.000 0.539 151 V N 2.314 122.221 119.914 -0.012 0.000 2.323 151 V HA 0.164 4.280 4.120 -0.007 0.000 0.244 151 V C 1.167 177.254 176.094 -0.012 0.000 1.041 151 V CA 1.570 63.864 62.300 -0.010 0.000 1.025 151 V CB -0.389 31.429 31.823 -0.008 0.000 0.656 151 V HN 1.031 nan 8.190 nan 0.000 0.451 152 A N -1.071 121.740 122.820 -0.016 0.000 2.455 152 A HA 0.752 5.068 4.320 -0.007 0.000 0.300 152 A C -0.065 177.506 177.584 -0.022 0.000 1.040 152 A CA 0.126 52.153 52.037 -0.017 0.000 0.697 152 A CB 1.397 20.388 19.000 -0.015 0.000 1.265 152 A HN 0.328 nan 8.150 nan 0.000 0.407 153 G N 0.767 109.554 108.800 -0.022 0.000 2.568 153 G HA2 0.704 4.660 3.960 -0.007 0.000 0.293 153 G HA3 0.704 4.660 3.960 -0.007 0.000 0.293 153 G C -2.591 172.290 174.900 -0.030 0.000 1.347 153 G CA -1.583 43.501 45.100 -0.027 0.000 1.039 153 G HN 0.565 nan 8.290 nan 0.000 0.523 154 P HA 0.180 nan 4.420 nan 0.000 0.265 154 P C -0.661 176.622 177.300 -0.029 0.000 1.193 154 P CA 0.304 63.379 63.100 -0.043 0.000 0.765 154 P CB 0.719 32.393 31.700 -0.044 0.000 0.823 155 Q N 1.100 120.881 119.800 -0.032 0.000 2.647 155 Q HA 0.475 4.811 4.340 -0.007 0.000 0.283 155 Q C -1.740 174.263 176.000 0.005 0.000 0.943 155 Q CA -1.036 54.762 55.803 -0.007 0.000 0.813 155 Q CB 1.721 30.457 28.738 -0.003 0.000 1.477 155 Q HN 0.556 nan 8.270 nan 0.000 0.393 156 Q N 0.473 120.302 119.800 0.048 0.000 2.379 156 Q HA 0.545 4.881 4.340 -0.007 0.000 0.278 156 Q C -0.624 175.432 176.000 0.094 0.000 1.068 156 Q CA -0.986 54.882 55.803 0.108 0.000 0.816 156 Q CB 2.442 31.315 28.738 0.225 0.000 1.387 156 Q HN 0.731 nan 8.270 nan 0.000 0.413 157 R N 1.165 121.730 120.500 0.108 0.000 2.127 157 R HA 0.120 4.455 4.340 -0.007 0.000 0.217 157 R C 0.897 177.232 176.300 0.058 0.000 1.074 157 R CA 1.292 57.436 56.100 0.073 0.000 0.991 157 R CB 0.275 30.619 30.300 0.073 0.000 0.895 157 R HN 0.772 nan 8.270 nan 0.000 0.450 158 G N -0.607 108.242 108.800 0.080 0.000 3.019 158 G HA2 0.109 4.065 3.960 -0.007 0.000 0.152 158 G HA3 0.109 4.065 3.960 -0.007 0.000 0.152 158 G C -0.017 174.849 174.900 -0.056 0.000 1.320 158 G CA 0.045 45.129 45.100 -0.027 0.000 1.013 158 G HN 0.211 nan 8.290 nan 0.000 0.593 159 S N -1.539 114.032 115.700 -0.215 0.000 2.977 159 S HA 0.241 4.707 4.470 -0.007 0.000 0.250 159 S C 0.584 175.046 174.600 -0.230 0.000 1.005 159 S CA -0.343 57.766 58.200 -0.151 0.000 1.081 159 S CB -0.246 62.873 63.200 -0.136 0.000 1.018 159 S HN 0.535 nan 8.310 nan 0.000 0.539 160 H N 0.697 119.633 119.070 -0.223 0.000 2.529 160 H HA 0.296 4.847 4.556 -0.007 0.000 0.277 160 H C -0.420 174.475 175.328 -0.722 0.000 0.999 160 H CA 0.647 56.373 56.048 -0.537 0.000 1.256 160 H CB 0.077 29.320 29.762 -0.864 0.000 1.402 160 H HN 0.485 nan 8.280 nan 0.000 0.566 161 F N -0.567 119.444 119.950 0.101 0.000 2.556 161 F HA 0.506 5.029 4.527 -0.007 0.000 0.327 161 F C 0.027 175.842 175.800 0.026 0.000 1.059 161 F CA -1.053 56.980 58.000 0.057 0.000 0.953 161 F CB 1.871 40.900 39.000 0.048 0.000 1.227 161 F HN -0.373 nan 8.300 nan 0.000 0.478 162 V N 2.145 122.200 119.914 0.235 0.000 2.888 162 V HA 0.561 4.676 4.120 -0.007 0.000 0.309 162 V C -0.540 175.620 176.094 0.110 0.000 1.114 162 V CA -0.937 61.438 62.300 0.124 0.000 0.940 162 V CB 2.488 34.356 31.823 0.075 0.000 1.021 162 V HN 0.732 nan 8.190 nan 0.000 0.426 163 V N 0.000 119.953 119.914 0.066 0.000 2.409 163 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 163 V CA 0.000 62.323 62.300 0.039 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