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 1ipp_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 0.000 177.416 177.584 -0.280 0.000 1.274 2 A CA 0.000 51.860 52.037 -0.294 0.000 0.836 2 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 3 L N -1.518 119.649 121.223 -0.092 0.000 1.645 3 L HA 0.222 4.557 4.340 -0.009 0.000 0.177 3 L C 0.816 177.681 176.870 -0.008 0.000 1.266 3 L CA 1.224 56.049 54.840 -0.025 0.000 1.244 3 L CB 0.285 42.349 42.059 0.009 0.000 2.568 3 L HN 1.258 nan 8.230 nan 0.000 0.502 4 T N -2.284 112.261 114.554 -0.015 0.000 2.899 4 T HA 0.196 4.541 4.350 -0.009 0.000 0.284 4 T C 0.849 175.534 174.700 -0.025 0.000 1.004 4 T CA -0.246 61.847 62.100 -0.012 0.000 1.043 4 T CB 0.857 69.719 68.868 -0.010 0.000 1.013 4 T HN 0.119 nan 8.240 nan 0.000 0.518 5 N N 0.956 119.641 118.700 -0.025 0.000 2.205 5 N HA -0.093 4.642 4.740 -0.009 0.000 0.186 5 N C 2.104 177.585 175.510 -0.049 0.000 1.015 5 N CA 1.459 54.486 53.050 -0.039 0.000 0.862 5 N CB -0.867 37.600 38.487 -0.032 0.000 0.986 5 N HN 0.843 nan 8.380 nan 0.000 0.429 6 A N 0.897 123.694 122.820 -0.038 0.000 1.930 6 A HA -0.116 4.199 4.320 -0.009 0.000 0.217 6 A C 2.135 179.694 177.584 -0.043 0.000 1.175 6 A CA 1.057 53.072 52.037 -0.038 0.000 0.627 6 A CB -0.372 18.613 19.000 -0.026 0.000 0.815 6 A HN 0.314 nan 8.150 nan 0.000 0.443 7 Q N -0.669 119.107 119.800 -0.040 0.000 2.172 7 Q HA -0.022 4.313 4.340 -0.009 0.000 0.200 7 Q C 1.854 177.814 176.000 -0.065 0.000 0.964 7 Q CA 0.863 56.641 55.803 -0.041 0.000 0.855 7 Q CB -0.132 28.587 28.738 -0.033 0.000 0.918 7 Q HN 0.579 nan 8.270 nan 0.000 0.444 8 I N 0.737 121.256 120.570 -0.085 0.000 2.394 8 I HA -0.215 3.950 4.170 -0.009 0.000 0.251 8 I C 2.163 178.175 176.117 -0.174 0.000 1.136 8 I CA 1.204 62.419 61.300 -0.141 0.000 1.425 8 I CB -0.824 37.094 38.000 -0.136 0.000 1.079 8 I HN 0.282 nan 8.210 nan 0.000 0.425 9 L N 0.704 121.850 121.223 -0.127 0.000 2.046 9 L HA -0.168 4.167 4.340 -0.009 0.000 0.208 9 L C 2.796 179.604 176.870 -0.104 0.000 1.077 9 L CA 1.359 56.125 54.840 -0.124 0.000 0.747 9 L CB -0.638 41.367 42.059 -0.091 0.000 0.896 9 L HN 0.182 nan 8.230 nan 0.000 0.432 10 A N -0.583 122.192 122.820 -0.074 0.000 1.969 10 A HA -0.125 4.190 4.320 -0.009 0.000 0.218 10 A C 2.314 179.877 177.584 -0.035 0.000 1.169 10 A CA 1.430 53.442 52.037 -0.043 0.000 0.635 10 A CB -0.628 18.359 19.000 -0.022 0.000 0.810 10 A HN 0.205 nan 8.150 nan 0.000 0.445 11 V N 0.028 119.899 119.914 -0.072 0.000 2.379 11 V HA -0.220 3.895 4.120 -0.009 0.000 0.245 11 V C 2.383 178.396 176.094 -0.135 0.000 1.044 11 V CA 1.894 64.148 62.300 -0.077 0.000 1.036 11 V CB -0.534 31.160 31.823 -0.214 0.000 0.664 11 V HN 0.578 nan 8.190 nan 0.000 0.453 12 I N -0.060 120.369 120.570 -0.234 0.000 2.252 12 I HA -0.208 3.957 4.170 -0.009 0.000 0.245 12 I C 2.245 178.305 176.117 -0.096 0.000 1.102 12 I CA 1.470 62.608 61.300 -0.270 0.000 1.385 12 I CB -0.457 37.350 38.000 -0.321 0.000 1.064 12 I HN 0.295 nan 8.210 nan 0.000 0.414 13 D N 0.534 120.890 120.400 -0.073 0.000 2.117 13 D HA -0.162 4.472 4.640 -0.009 0.000 0.197 13 D C 2.418 178.719 176.300 0.002 0.000 0.987 13 D CA 1.915 55.893 54.000 -0.038 0.000 0.829 13 D CB -0.225 40.551 40.800 -0.039 0.000 0.961 13 D HN 0.364 nan 8.370 nan 0.000 0.460 14 S N -0.844 114.883 115.700 0.046 0.000 2.387 14 S HA -0.151 4.313 4.470 -0.009 0.000 0.226 14 S C 2.049 176.725 174.600 0.127 0.000 1.026 14 S CA 0.560 58.822 58.200 0.103 0.000 0.972 14 S CB -0.884 62.415 63.200 0.165 0.000 0.814 14 S HN 0.507 nan 8.310 nan 0.000 0.477 15 W N 2.401 123.591 121.300 -0.183 0.000 2.381 15 W HA 0.038 4.693 4.660 -0.009 0.000 0.301 15 W C 2.102 178.430 176.519 -0.319 0.000 1.205 15 W CA 1.473 58.530 57.345 -0.479 0.000 1.285 15 W CB -0.156 28.815 29.460 -0.814 0.000 1.133 15 W HN 0.297 nan 8.180 nan 0.000 0.521 16 E N 0.016 120.259 120.200 0.071 0.000 2.085 16 E HA -0.271 4.073 4.350 -0.009 0.000 0.194 16 E C 2.054 178.483 176.600 -0.284 0.000 0.994 16 E CA 1.517 57.842 56.400 -0.127 0.000 0.801 16 E CB -0.385 29.294 29.700 -0.036 0.000 0.743 16 E HN 0.396 nan 8.360 nan 0.000 0.453 17 E N -0.071 120.025 120.200 -0.172 0.000 2.077 17 E HA -0.158 4.186 4.350 -0.009 0.000 0.193 17 E C 2.373 178.854 176.600 -0.198 0.000 0.989 17 E CA 1.767 58.077 56.400 -0.149 0.000 0.800 17 E CB -0.046 29.614 29.700 -0.066 0.000 0.746 17 E HN 0.334 nan 8.360 nan 0.000 0.452 18 T N -1.519 112.911 114.554 -0.208 0.000 2.857 18 T HA -0.044 4.301 4.350 -0.009 0.000 0.266 18 T C 2.100 176.404 174.700 -0.661 0.000 1.048 18 T CA 1.061 63.034 62.100 -0.211 0.000 1.139 18 T CB -0.363 68.546 68.868 0.069 0.000 0.874 18 T HN -0.058 nan 8.240 nan 0.000 0.455 19 V N 1.861 121.123 119.914 -1.088 0.000 2.515 19 V HA 0.059 4.173 4.120 -0.009 0.000 0.250 19 V C 3.090 178.569 176.094 -1.025 0.000 1.058 19 V CA 1.657 62.824 62.300 -1.888 0.000 1.064 19 V CB -1.390 29.341 31.823 -1.821 0.000 0.675 19 V HN 0.709 nan 8.190 nan 0.000 0.461 20 G N -0.756 107.686 108.800 -0.598 0.000 2.462 20 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.220 20 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.220 20 G C 1.379 176.247 174.900 -0.053 0.000 1.121 20 G CA 0.592 45.523 45.100 -0.281 0.000 0.758 20 G HN 0.590 nan 8.290 nan 0.000 0.559 21 Q N -0.670 119.048 119.800 -0.136 0.000 2.403 21 Q HA 0.191 4.526 4.340 -0.009 0.000 0.203 21 Q C -0.093 175.968 176.000 0.102 0.000 0.932 21 Q CA -0.500 55.296 55.803 -0.012 0.000 0.945 21 Q CB 0.280 29.007 28.738 -0.018 0.000 1.045 21 Q HN 0.307 nan 8.270 nan 0.000 0.511 22 F N 1.980 121.883 119.950 -0.079 0.000 2.506 22 F HA 0.177 4.698 4.527 -0.010 0.000 0.351 22 F C -1.732 173.990 175.800 -0.130 0.000 1.136 22 F CA -3.393 54.529 58.000 -0.130 0.000 1.298 22 F CB -0.292 38.609 39.000 -0.164 0.000 1.145 22 F HN -0.137 nan 8.300 nan 0.000 0.593 23 P HA -0.011 nan 4.420 nan 0.000 0.260 23 P C -0.754 176.445 177.300 -0.169 0.000 1.185 23 P CA 0.167 63.223 63.100 -0.073 0.000 0.763 23 P CB 0.200 31.852 31.700 -0.080 0.000 0.776 24 V N 6.000 125.739 119.914 -0.290 0.000 2.353 24 V HA 0.159 4.273 4.120 -0.009 0.000 0.264 24 V C 0.519 176.448 176.094 -0.275 0.000 1.049 24 V CA -0.274 61.724 62.300 -0.504 0.000 0.896 24 V CB -0.004 31.410 31.823 -0.681 0.000 1.025 24 V HN 0.372 nan 8.190 nan 0.000 0.475 25 I N 3.808 124.248 120.570 -0.217 0.000 2.315 25 I HA 0.277 4.441 4.170 -0.009 0.000 0.291 25 I C 0.708 176.627 176.117 -0.330 0.000 1.006 25 I CA 0.069 61.222 61.300 -0.244 0.000 1.265 25 I CB 1.344 39.215 38.000 -0.214 0.000 1.387 25 I HN 0.455 nan 8.210 nan 0.000 0.475 26 T N 6.670 121.018 114.554 -0.343 0.000 2.729 26 T HA 0.299 4.644 4.350 -0.009 0.000 0.296 26 T C -0.233 174.108 174.700 -0.599 0.000 0.928 26 T CA -0.098 61.790 62.100 -0.354 0.000 1.045 26 T CB -0.110 68.658 68.868 -0.166 0.000 0.902 26 T HN 0.385 nan 8.240 nan 0.000 0.500 27 H N 1.798 120.671 119.070 -0.329 0.000 2.505 27 H HA 0.354 4.904 4.556 -0.009 0.000 0.338 27 H C -0.492 174.595 175.328 -0.402 0.000 1.057 27 H CA -0.739 55.137 56.048 -0.286 0.000 1.202 27 H CB 0.734 30.418 29.762 -0.130 0.000 1.466 27 H HN 0.646 nan 8.280 nan 0.000 0.499 28 H N 1.719 120.821 119.070 0.053 0.000 2.604 28 H HA 0.406 4.964 4.556 0.003 0.000 0.306 28 H C -0.115 175.224 175.328 0.018 0.000 1.075 28 H CA -0.711 55.344 56.048 0.011 0.000 1.357 28 H CB 0.733 30.497 29.762 0.003 0.000 1.426 28 H HN 0.400 nan 8.280 nan 0.000 0.470 29 V N 1.459 121.419 119.914 0.075 0.000 3.040 29 V HA 0.644 4.759 4.120 -0.009 0.000 0.312 29 V C -2.782 173.321 176.094 0.016 0.000 1.115 29 V CA -2.923 59.395 62.300 0.029 0.000 0.998 29 V CB 2.631 34.447 31.823 -0.013 0.000 1.042 29 V HN 0.542 nan 8.190 nan 0.000 0.433 30 P HA 0.353 nan 4.420 nan 0.000 0.276 30 P C 0.118 177.397 177.300 -0.035 0.000 1.230 30 P CA -0.107 62.983 63.100 -0.016 0.000 0.776 30 P CB 1.511 33.197 31.700 -0.022 0.000 0.888 31 L N 1.568 122.770 121.223 -0.035 0.000 2.590 31 L HA 0.359 4.693 4.340 -0.009 0.000 0.227 31 L C 1.196 178.024 176.870 -0.072 0.000 1.099 31 L CA 0.388 55.204 54.840 -0.041 0.000 0.872 31 L CB -0.379 41.668 42.059 -0.020 0.000 1.088 31 L HN 0.684 nan 8.230 nan 0.000 0.479 32 G N -0.567 108.178 108.800 -0.092 0.000 2.663 32 G HA2 0.169 4.124 3.960 -0.009 0.000 0.686 32 G HA3 0.169 4.124 3.960 -0.009 0.000 0.686 32 G C 0.447 175.302 174.900 -0.075 0.000 1.246 32 G CA -0.464 44.554 45.100 -0.137 0.000 0.795 32 G HN 0.531 nan 8.290 nan 0.000 0.627 33 G N -0.865 107.897 108.800 -0.063 0.000 2.221 33 G HA2 0.380 4.334 3.960 -0.009 0.000 0.265 33 G HA3 0.380 4.334 3.960 -0.009 0.000 0.265 33 G C 2.070 176.963 174.900 -0.012 0.000 1.041 33 G CA 1.014 46.099 45.100 -0.026 0.000 0.807 33 G HN 3.136 nan 8.290 nan 0.000 0.502 34 G N -1.801 106.993 108.800 -0.010 0.000 2.189 34 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.267 34 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.267 34 G C 0.558 175.457 174.900 -0.002 0.000 0.975 34 G CA 0.786 45.887 45.100 0.000 0.000 0.644 34 G HN 1.356 nan 8.290 nan 0.000 0.537 35 L N 0.259 121.477 121.223 -0.008 0.000 2.395 35 L HA 0.487 4.822 4.340 -0.009 0.000 0.269 35 L C 0.393 177.264 176.870 0.002 0.000 1.133 35 L CA -0.485 54.354 54.840 -0.002 0.000 0.812 35 L CB 1.094 43.151 42.059 -0.003 0.000 1.125 35 L HN 0.075 nan 8.230 nan 0.000 0.452 36 Q N 1.705 121.512 119.800 0.012 0.000 2.331 36 Q HA 0.510 4.845 4.340 -0.009 0.000 0.267 36 Q C -0.230 175.796 176.000 0.043 0.000 1.006 36 Q CA -0.305 55.515 55.803 0.028 0.000 0.818 36 Q CB 2.420 31.174 28.738 0.028 0.000 1.276 36 Q HN 0.837 nan 8.270 nan 0.000 0.450 37 G N 0.666 109.494 108.800 0.046 0.000 2.788 37 G HA2 0.681 4.636 3.960 -0.009 0.000 0.293 37 G HA3 0.681 4.636 3.960 -0.009 0.000 0.293 37 G C -0.990 173.937 174.900 0.045 0.000 1.305 37 G CA -0.353 44.773 45.100 0.043 0.000 1.005 37 G HN 0.373 nan 8.290 nan 0.000 0.496 38 T N 0.599 115.150 114.554 -0.005 0.000 2.841 38 T HA 0.518 4.862 4.350 -0.009 0.000 0.285 38 T C -1.051 173.488 174.700 -0.269 0.000 0.991 38 T CA -0.254 61.756 62.100 -0.150 0.000 0.966 38 T CB 1.342 70.133 68.868 -0.129 0.000 0.962 38 T HN 0.156 nan 8.240 nan 0.000 0.438 39 L N 3.500 124.530 121.223 -0.322 0.000 2.334 39 L HA 0.503 4.838 4.340 -0.009 0.000 0.276 39 L C -0.488 176.214 176.870 -0.279 0.000 1.014 39 L CA -0.703 54.005 54.840 -0.219 0.000 0.815 39 L CB 1.229 43.204 42.059 -0.140 0.000 1.268 39 L HN 0.699 nan 8.230 nan 0.000 0.428 40 H N 1.174 120.446 119.070 0.337 0.000 2.638 40 H HA 0.451 5.000 4.556 -0.011 0.000 0.303 40 H C -0.708 174.790 175.328 0.283 0.000 1.034 40 H CA -0.461 55.708 56.048 0.201 0.000 1.225 40 H CB 0.869 30.698 29.762 0.112 0.000 1.394 40 H HN 0.488 nan 8.280 nan 0.000 0.477 41 C N 3.388 122.868 119.300 0.299 0.000 2.330 41 C HA 0.223 4.678 4.460 -0.009 0.000 0.344 41 C C -0.216 174.832 174.990 0.097 0.000 1.273 41 C CA -0.826 58.374 59.018 0.303 0.000 1.879 41 C CB -0.887 27.085 27.740 0.386 0.000 2.376 41 C HN 0.744 nan 8.230 nan 0.000 0.534 42 Y N 1.751 122.103 120.300 0.086 0.000 2.804 42 Y HA 0.283 4.828 4.550 -0.008 0.000 0.330 42 Y C 0.787 176.822 175.900 0.226 0.000 1.092 42 Y CA -0.202 57.960 58.100 0.103 0.000 1.315 42 Y CB -0.131 38.317 38.460 -0.021 0.000 1.188 42 Y HN 0.647 nan 8.280 nan 0.000 0.512 43 E N 3.238 123.544 120.200 0.176 0.000 2.259 43 E HA 0.197 4.542 4.350 -0.009 0.000 0.281 43 E C -0.253 176.091 176.600 -0.426 0.000 1.037 43 E CA -0.530 55.870 56.400 0.000 0.000 0.854 43 E CB 1.727 31.420 29.700 -0.012 0.000 1.051 43 E HN 0.557 nan 8.360 nan 0.000 0.409 44 I N 4.558 124.678 120.570 -0.750 0.000 2.648 44 I HA 0.052 4.216 4.170 -0.009 0.000 0.284 44 I C -2.125 173.575 176.117 -0.695 0.000 1.153 44 I CA -1.938 58.503 61.300 -1.432 0.000 1.426 44 I CB 0.798 37.862 38.000 -1.560 0.000 1.381 44 I HN 0.271 nan 8.210 nan 0.000 0.571 45 P HA -0.041 nan 4.420 nan 0.000 0.269 45 P C 0.576 177.924 177.300 0.080 0.000 1.211 45 P CA 0.055 63.052 63.100 -0.172 0.000 0.781 45 P CB 0.552 32.141 31.700 -0.185 0.000 0.877 46 L N 0.214 121.484 121.223 0.079 0.000 2.201 46 L HA -0.018 4.317 4.340 -0.009 0.000 0.212 46 L C 1.075 178.108 176.870 0.272 0.000 1.105 46 L CA 1.252 56.200 54.840 0.181 0.000 0.775 46 L CB -0.278 41.838 42.059 0.096 0.000 0.913 46 L HN 0.459 nan 8.230 nan 0.000 0.440 47 A N -1.356 121.534 122.820 0.117 0.000 2.552 47 A HA 0.766 5.081 4.320 -0.009 0.000 0.288 47 A C -0.850 176.381 177.584 -0.588 0.000 1.193 47 A CA -0.149 51.879 52.037 -0.016 0.000 0.713 47 A CB 0.690 19.677 19.000 -0.021 0.000 1.305 47 A HN 0.004 nan 8.150 nan 0.000 0.424 48 A N 1.197 123.643 122.820 -0.623 0.000 2.371 48 A HA 0.637 4.952 4.320 -0.009 0.000 0.257 48 A C -1.702 175.660 177.584 -0.370 0.000 1.089 48 A CA -0.837 50.757 52.037 -0.738 0.000 0.794 48 A CB -0.775 18.023 19.000 -0.336 0.000 1.029 48 A HN 0.694 nan 8.150 nan 0.000 0.488 49 P HA 0.348 nan 4.420 nan 0.000 0.281 49 P C -0.747 176.312 177.300 -0.403 0.000 1.249 49 P CA -0.115 62.802 63.100 -0.305 0.000 0.810 49 P CB 0.549 32.193 31.700 -0.094 0.000 1.008 50 Y N 0.088 120.405 120.300 0.029 0.000 2.509 50 Y HA 0.402 4.946 4.550 -0.009 0.000 0.270 50 Y C 1.598 177.469 175.900 -0.049 0.000 1.103 50 Y CA 0.913 58.961 58.100 -0.087 0.000 1.278 50 Y CB 0.032 38.480 38.460 -0.021 0.000 1.087 50 Y HN 0.750 nan 8.280 nan 0.000 0.542 51 G N -0.683 108.293 108.800 0.295 0.000 2.316 51 G HA2 0.068 4.022 3.960 -0.009 0.000 0.468 51 G HA3 0.068 4.022 3.960 -0.009 0.000 0.468 51 G C -1.442 173.743 174.900 0.475 0.000 1.523 51 G CA -1.152 44.171 45.100 0.372 0.000 0.972 51 G HN -0.130 nan 8.290 nan 0.000 0.667 52 V N 1.654 121.773 119.914 0.341 0.000 2.583 52 V HA 0.321 4.436 4.120 -0.009 0.000 0.302 52 V C 1.973 178.233 176.094 0.277 0.000 1.033 52 V CA 2.454 64.905 62.300 0.253 0.000 1.194 52 V CB 0.479 32.401 31.823 0.166 0.000 0.879 52 V HN 2.772 nan 8.190 nan 0.000 0.482 53 G N 4.458 113.303 108.800 0.074 0.000 2.179 53 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.260 53 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.260 53 G C -0.179 174.601 174.900 -0.199 0.000 0.977 53 G CA -0.073 44.874 45.100 -0.254 0.000 0.641 53 G HN 0.548 nan 8.290 nan 0.000 0.533 54 F N 1.376 121.496 119.950 0.284 0.000 2.427 54 F HA 0.747 5.269 4.527 -0.008 0.000 0.346 54 F C 0.518 176.507 175.800 0.314 0.000 1.120 54 F CA -0.109 58.089 58.000 0.330 0.000 1.033 54 F CB 2.136 41.317 39.000 0.301 0.000 1.126 54 F HN 0.396 nan 8.300 nan 0.000 0.462 55 A N 3.670 126.739 122.820 0.415 0.000 2.475 55 A HA 0.628 4.943 4.320 -0.009 0.000 0.301 55 A C -1.181 176.539 177.584 0.226 0.000 1.059 55 A CA -0.979 51.259 52.037 0.335 0.000 0.710 55 A CB 1.655 20.791 19.000 0.226 0.000 1.288 55 A HN 0.684 nan 8.150 nan 0.000 0.408 56 K N 0.848 121.321 120.400 0.121 0.000 2.227 56 K HA 0.270 4.585 4.320 -0.009 0.000 0.280 56 K C 0.177 176.760 176.600 -0.029 0.000 1.041 56 K CA 0.086 56.342 56.287 -0.052 0.000 0.905 56 K CB 0.382 32.814 32.500 -0.113 0.000 1.068 56 K HN 0.814 nan 8.250 nan 0.000 0.470 57 N N 1.867 120.505 118.700 -0.103 0.000 2.184 57 N HA 0.176 4.911 4.740 -0.009 0.000 0.206 57 N C 0.099 175.548 175.510 -0.102 0.000 1.151 57 N CA -0.613 52.404 53.050 -0.056 0.000 0.878 57 N CB 1.078 39.561 38.487 -0.006 0.000 1.014 57 N HN 0.497 nan 8.380 nan 0.000 0.512 58 G N -0.239 108.437 108.800 -0.207 0.000 2.623 58 G HA2 0.319 4.274 3.960 -0.009 0.000 0.290 58 G HA3 0.319 4.274 3.960 -0.009 0.000 0.290 58 G C -2.415 172.319 174.900 -0.277 0.000 1.437 58 G CA -1.114 43.870 45.100 -0.193 0.000 0.798 58 G HN -0.264 nan 8.290 nan 0.000 0.488 59 P HA -0.121 nan 4.420 nan 0.000 0.217 59 P C 1.326 178.472 177.300 -0.255 0.000 1.162 59 P CA 2.663 65.678 63.100 -0.142 0.000 0.901 59 P CB 0.157 31.810 31.700 -0.079 0.000 0.793 60 T N -4.311 110.017 114.554 -0.378 0.000 3.448 60 T HA 0.371 4.716 4.350 -0.009 0.000 0.271 60 T C 0.132 174.227 174.700 -1.008 0.000 1.002 60 T CA -0.584 61.148 62.100 -0.613 0.000 0.995 60 T CB 0.075 68.867 68.868 -0.126 0.000 1.153 60 T HN -0.186 nan 8.240 nan 0.000 0.510 61 R N 1.131 120.946 120.500 -1.141 0.000 2.561 61 R HA 0.577 4.911 4.340 -0.009 0.000 0.297 61 R C -1.254 174.536 176.300 -0.850 0.000 0.969 61 R CA -0.616 55.059 56.100 -0.708 0.000 0.879 61 R CB 1.655 31.803 30.300 -0.253 0.000 1.178 61 R HN 0.415 nan 8.270 nan 0.000 0.445 62 W N 1.423 122.816 121.300 0.155 0.000 2.975 62 W HA 0.498 5.153 4.660 -0.009 0.000 0.342 62 W C -0.221 176.438 176.519 0.233 0.000 1.168 62 W CA -0.623 56.805 57.345 0.139 0.000 1.141 62 W CB 1.808 31.347 29.460 0.132 0.000 1.445 62 W HN 0.291 nan 8.180 nan 0.000 0.560 63 Q N 0.386 120.473 119.800 0.479 0.000 2.456 63 Q HA 0.383 4.717 4.340 -0.009 0.000 0.283 63 Q C -1.922 174.302 176.000 0.374 0.000 1.084 63 Q CA -1.033 55.004 55.803 0.391 0.000 0.801 63 Q CB 3.719 32.597 28.738 0.233 0.000 1.434 63 Q HN 0.356 nan 8.270 nan 0.000 0.419 64 Y N 1.090 121.498 120.300 0.180 0.000 2.364 64 Y HA 0.470 5.015 4.550 -0.008 0.000 0.340 64 Y C -1.116 174.896 175.900 0.188 0.000 0.975 64 Y CA -0.515 57.573 58.100 -0.021 0.000 1.089 64 Y CB 1.318 39.770 38.460 -0.012 0.000 1.192 64 Y HN 0.390 nan 8.280 nan 0.000 0.454 65 K N 5.527 125.738 120.400 -0.315 0.000 2.316 65 K HA 0.643 4.958 4.320 -0.009 0.000 0.251 65 K C -1.326 175.094 176.600 -0.300 0.000 0.934 65 K CA -0.917 55.244 56.287 -0.210 0.000 0.802 65 K CB 1.158 33.576 32.500 -0.137 0.000 1.171 65 K HN 0.686 nan 8.250 nan 0.000 0.426 66 R N 1.644 122.098 120.500 -0.076 0.000 2.535 66 R HA 0.238 4.573 4.340 -0.009 0.000 0.274 66 R C -1.366 174.974 176.300 0.067 0.000 1.090 66 R CA -0.703 55.399 56.100 0.003 0.000 0.930 66 R CB 2.099 32.491 30.300 0.153 0.000 1.223 66 R HN 0.622 nan 8.270 nan 0.000 0.441 67 T N 4.093 118.671 114.554 0.039 0.000 2.781 67 T HA 0.266 4.611 4.350 -0.009 0.000 0.305 67 T C 1.510 176.262 174.700 0.087 0.000 1.001 67 T CA -0.242 61.889 62.100 0.051 0.000 0.950 67 T CB 0.631 69.502 68.868 0.005 0.000 0.955 67 T HN 0.291 nan 8.240 nan 0.000 0.471 68 I N 2.587 123.252 120.570 0.158 0.000 2.315 68 I HA 0.109 4.273 4.170 -0.009 0.000 0.233 68 I C 1.309 177.473 176.117 0.079 0.000 1.067 68 I CA 0.841 62.212 61.300 0.119 0.000 1.376 68 I CB 0.096 38.169 38.000 0.121 0.000 1.143 68 I HN 0.409 nan 8.210 nan 0.000 0.421 69 N N 1.419 120.171 118.700 0.088 0.000 2.914 69 N HA 0.213 4.947 4.740 -0.009 0.000 0.304 69 N C -0.369 175.164 175.510 0.037 0.000 1.727 69 N CA 0.041 53.123 53.050 0.053 0.000 0.986 69 N CB 0.741 39.259 38.487 0.052 0.000 1.297 69 N HN 0.239 nan 8.380 nan 0.000 0.490 70 Q N -2.057 117.758 119.800 0.026 0.000 2.282 70 Q HA -0.176 4.158 4.340 -0.009 0.000 0.182 70 Q C -0.036 175.954 176.000 -0.017 0.000 0.609 70 Q CA 0.993 56.798 55.803 0.004 0.000 1.397 70 Q CB -1.113 27.625 28.738 0.000 0.000 1.458 70 Q HN 0.348 nan 8.270 nan 0.000 0.852 71 V N 0.139 120.045 119.914 -0.013 0.000 2.394 71 V HA 0.538 4.653 4.120 -0.009 0.000 0.282 71 V C 0.196 176.190 176.094 -0.167 0.000 1.031 71 V CA -0.560 61.679 62.300 -0.101 0.000 0.881 71 V CB 1.769 33.522 31.823 -0.115 0.000 0.982 71 V HN 0.047 nan 8.190 nan 0.000 0.451 72 V N 7.794 127.569 119.914 -0.231 0.000 2.614 72 V HA 0.436 4.551 4.120 -0.009 0.000 0.291 72 V C 0.167 175.967 176.094 -0.489 0.000 1.049 72 V CA -0.117 62.042 62.300 -0.234 0.000 1.038 72 V CB 0.621 32.346 31.823 -0.165 0.000 0.980 72 V HN 0.957 nan 8.190 nan 0.000 0.481 73 H N 4.728 123.648 119.070 -0.251 0.000 2.717 73 H HA 0.633 5.183 4.556 -0.009 0.000 0.366 73 H C -0.488 174.371 175.328 -0.782 0.000 1.132 73 H CA -0.752 54.987 56.048 -0.515 0.000 1.180 73 H CB 2.572 32.037 29.762 -0.495 0.000 1.678 73 H HN 0.522 nan 8.280 nan 0.000 0.537 74 R N 2.315 122.282 120.500 -0.888 0.000 2.651 74 R HA 0.279 4.614 4.340 -0.009 0.000 0.278 74 R C -1.644 174.205 176.300 -0.751 0.000 1.010 74 R CA -0.527 55.177 56.100 -0.660 0.000 0.896 74 R CB 2.290 32.430 30.300 -0.267 0.000 1.211 74 R HN 0.568 nan 8.270 nan 0.000 0.456 75 W N 1.023 122.397 121.300 0.124 0.000 3.029 75 W HA 0.389 5.043 4.660 -0.009 0.000 0.339 75 W C 0.018 176.649 176.519 0.187 0.000 1.198 75 W CA -1.271 56.156 57.345 0.137 0.000 1.148 75 W CB 1.583 31.101 29.460 0.097 0.000 1.451 75 W HN 0.783 nan 8.180 nan 0.000 0.564 76 G N 0.839 109.912 108.800 0.455 0.000 2.398 76 G HA2 0.159 4.113 3.960 -0.009 0.000 0.246 76 G HA3 0.159 4.113 3.960 -0.009 0.000 0.246 76 G C 0.874 176.055 174.900 0.469 0.000 1.289 76 G CA 0.021 45.371 45.100 0.417 0.000 0.869 76 G HN 0.500 nan 8.290 nan 0.000 0.543 77 S N 1.423 117.442 115.700 0.532 0.000 2.393 77 S HA -0.247 4.217 4.470 -0.009 0.000 0.235 77 S C 1.940 176.891 174.600 0.586 0.000 1.061 77 S CA 2.283 60.880 58.200 0.661 0.000 1.129 77 S CB -0.364 63.284 63.200 0.747 0.000 1.011 77 S HN 0.761 nan 8.310 nan 0.000 0.436 78 H N -0.350 119.061 119.070 0.568 0.000 2.547 78 H HA 0.148 4.698 4.556 -0.009 0.000 0.266 78 H C 2.184 177.610 175.328 0.164 0.000 0.988 78 H CA 1.106 57.361 56.048 0.344 0.000 1.147 78 H CB -0.103 29.805 29.762 0.244 0.000 1.365 78 H HN 0.530 nan 8.280 nan 0.000 0.589 79 T N -2.526 112.153 114.554 0.208 0.000 3.054 79 T HA -0.046 4.299 4.350 -0.009 0.000 0.259 79 T C 2.089 176.503 174.700 -0.476 0.000 1.092 79 T CA 0.504 62.608 62.100 0.007 0.000 1.121 79 T CB -0.598 68.414 68.868 0.240 0.000 0.912 79 T HN 0.130 nan 8.240 nan 0.000 0.489 80 V N 2.945 122.419 119.914 -0.733 0.000 2.317 80 V HA -0.114 4.000 4.120 -0.009 0.000 0.251 80 V C -0.108 175.253 176.094 -1.222 0.000 1.065 80 V CA 2.036 63.624 62.300 -1.187 0.000 1.049 80 V CB -1.742 29.030 31.823 -1.752 0.000 0.651 80 V HN 0.428 nan 8.190 nan 0.000 0.450 81 P HA -0.109 nan 4.420 nan 0.000 0.219 81 P C 1.075 177.652 177.300 -1.205 0.000 1.146 81 P CA 1.409 63.714 63.100 -1.325 0.000 0.808 81 P CB -0.120 30.630 31.700 -1.583 0.000 0.779 82 F N -2.647 116.826 119.950 -0.795 0.000 2.660 82 F HA 0.143 4.664 4.527 -0.010 0.000 0.302 82 F C 1.580 176.926 175.800 -0.756 0.000 1.103 82 F CA -0.178 57.276 58.000 -0.909 0.000 1.340 82 F CB -0.876 37.127 39.000 -1.663 0.000 1.048 82 F HN -0.234 nan 8.300 nan 0.000 0.551 83 L N -0.129 120.787 121.223 -0.511 0.000 2.261 83 L HA -0.150 4.184 4.340 -0.009 0.000 0.216 83 L C 1.644 178.399 176.870 -0.191 0.000 1.114 83 L CA 1.350 55.986 54.840 -0.341 0.000 0.777 83 L CB -0.757 41.030 42.059 -0.453 0.000 0.910 83 L HN 0.184 nan 8.230 nan 0.000 0.440 84 L N -1.456 119.652 121.223 -0.192 0.000 2.769 84 L HA 0.227 4.562 4.340 -0.009 0.000 0.240 84 L C 0.607 177.447 176.870 -0.050 0.000 1.163 84 L CA 0.080 54.857 54.840 -0.104 0.000 0.962 84 L CB -0.190 41.800 42.059 -0.115 0.000 1.258 84 L HN 0.073 nan 8.230 nan 0.000 0.513 85 E N -0.287 119.887 120.200 -0.043 0.000 2.232 85 E HA 0.484 4.829 4.350 -0.009 0.000 0.264 85 E C -2.204 174.480 176.600 0.141 0.000 0.973 85 E CA -2.257 54.171 56.400 0.047 0.000 0.849 85 E CB 0.456 30.189 29.700 0.054 0.000 1.198 85 E HN -0.141 nan 8.360 nan 0.000 0.407 86 P HA 0.019 nan 4.420 nan 0.000 0.269 86 P C 0.322 177.823 177.300 0.335 0.000 1.209 86 P CA 0.140 63.350 63.100 0.184 0.000 0.776 86 P CB 0.525 32.299 31.700 0.123 0.000 0.876 87 D N 1.006 121.571 120.400 0.275 0.000 2.350 87 D HA -0.029 4.605 4.640 -0.009 0.000 0.213 87 D C -0.117 176.218 176.300 0.059 0.000 1.031 87 D CA 0.233 54.421 54.000 0.313 0.000 0.861 87 D CB 0.159 41.131 40.800 0.288 0.000 0.926 87 D HN 0.505 nan 8.370 nan 0.000 0.520 88 N N -0.009 118.707 118.700 0.026 0.000 2.525 88 N HA 0.493 5.228 4.740 -0.009 0.000 0.270 88 N C -1.755 173.731 175.510 -0.039 0.000 1.321 88 N CA -0.844 52.179 53.050 -0.044 0.000 0.797 88 N CB 2.601 41.075 38.487 -0.020 0.000 1.529 88 N HN -0.027 nan 8.380 nan 0.000 0.491 89 I N -0.080 120.452 120.570 -0.062 0.000 2.685 89 I HA 0.303 4.468 4.170 -0.009 0.000 0.289 89 I C -0.827 175.266 176.117 -0.041 0.000 1.292 89 I CA 0.031 61.304 61.300 -0.045 0.000 1.050 89 I CB 1.046 39.008 38.000 -0.063 0.000 1.301 89 I HN 0.887 nan 8.210 nan 0.000 0.425 90 N N 5.207 123.893 118.700 -0.024 0.000 2.708 90 N HA -0.187 4.548 4.740 -0.009 0.000 0.249 90 N C 0.892 176.389 175.510 -0.022 0.000 1.097 90 N CA 0.953 53.992 53.050 -0.020 0.000 0.710 90 N CB -0.957 37.517 38.487 -0.021 0.000 1.032 90 N HN 1.439 nan 8.380 nan 0.000 0.551 91 G N -0.881 107.906 108.800 -0.021 0.000 2.148 91 G HA2 -0.350 3.604 3.960 -0.009 0.000 0.254 91 G HA3 -0.350 3.604 3.960 -0.009 0.000 0.254 91 G C -0.174 174.707 174.900 -0.031 0.000 0.981 91 G CA 0.806 45.894 45.100 -0.020 0.000 0.670 91 G HN 0.467 nan 8.290 nan 0.000 0.528 92 K N 0.241 120.613 120.400 -0.047 0.000 2.324 92 K HA 0.573 4.887 4.320 -0.009 0.000 0.253 92 K C 0.128 176.666 176.600 -0.103 0.000 0.932 92 K CA -0.569 55.678 56.287 -0.068 0.000 0.799 92 K CB 1.890 34.346 32.500 -0.074 0.000 1.154 92 K HN 0.042 nan 8.250 nan 0.000 0.425 93 T N 1.522 116.009 114.554 -0.111 0.000 2.930 93 T HA 0.028 4.373 4.350 -0.009 0.000 0.306 93 T C -0.080 174.431 174.700 -0.316 0.000 1.045 93 T CA -0.163 61.843 62.100 -0.157 0.000 1.134 93 T CB 0.035 68.840 68.868 -0.105 0.000 0.961 93 T HN 0.542 nan 8.240 nan 0.000 0.545 94 C N 4.689 123.685 119.300 -0.506 0.000 2.514 94 C HA 0.613 5.068 4.460 -0.009 0.000 0.392 94 C C 1.093 175.204 174.990 -1.466 0.000 1.294 94 C CA -0.690 57.677 59.018 -1.086 0.000 1.957 94 C CB -0.566 26.193 27.740 -1.636 0.000 2.541 94 C HN 1.000 nan 8.230 nan 0.000 0.569 95 T N 0.495 114.354 114.554 -1.158 0.000 2.907 95 T HA 0.721 5.066 4.350 -0.009 0.000 0.292 95 T C -0.420 174.078 174.700 -0.336 0.000 1.043 95 T CA -0.618 61.074 62.100 -0.680 0.000 1.003 95 T CB 1.586 70.295 68.868 -0.266 0.000 1.084 95 T HN 0.909 nan 8.240 nan 0.000 0.483 96 A N 1.836 124.755 122.820 0.165 0.000 2.396 96 A HA 0.550 4.865 4.320 -0.009 0.000 0.279 96 A C 0.548 178.144 177.584 0.020 0.000 1.165 96 A CA -0.447 51.757 52.037 0.278 0.000 0.824 96 A CB -0.425 18.837 19.000 0.436 0.000 1.100 96 A HN 0.927 nan 8.150 nan 0.000 0.516 97 S N 2.581 118.238 115.700 -0.072 0.000 2.438 97 S HA 0.419 4.884 4.470 -0.009 0.000 0.316 97 S C -0.553 173.943 174.600 -0.173 0.000 1.084 97 S CA -0.598 57.535 58.200 -0.110 0.000 1.107 97 S CB -0.069 63.053 63.200 -0.130 0.000 0.981 97 S HN 0.725 nan 8.310 nan 0.000 0.466 98 H N 4.696 123.660 119.070 -0.177 0.000 2.934 98 H HA 0.218 4.768 4.556 -0.009 0.000 0.273 98 H C 0.774 175.869 175.328 -0.387 0.000 1.121 98 H CA -0.405 55.518 56.048 -0.208 0.000 1.451 98 H CB 0.731 30.369 29.762 -0.207 0.000 1.469 98 H HN 0.423 nan 8.280 nan 0.000 0.476 99 L N 2.986 124.116 121.223 -0.154 0.000 2.376 99 L HA -0.118 4.217 4.340 -0.009 0.000 0.219 99 L C 1.855 178.618 176.870 -0.179 0.000 1.133 99 L CA 1.048 55.773 54.840 -0.192 0.000 0.816 99 L CB -0.451 41.558 42.059 -0.083 0.000 0.933 99 L HN 0.812 nan 8.230 nan 0.000 0.449 100 C N -4.142 115.087 119.300 -0.118 0.000 2.735 100 C HA 0.273 4.727 4.460 -0.009 0.000 0.271 100 C C 1.293 176.315 174.990 0.054 0.000 1.281 100 C CA -0.144 58.844 59.018 -0.051 0.000 1.719 100 C CB -1.063 26.663 27.740 -0.025 0.000 2.024 100 C HN 0.674 nan 8.230 nan 0.000 0.566 101 H N 0.435 119.504 119.070 -0.000 0.000 2.899 101 H HA -0.136 4.414 4.556 -0.009 0.000 0.282 101 H C -0.261 174.970 175.328 -0.160 0.000 1.198 101 H CA 1.168 57.172 56.048 -0.073 0.000 1.140 101 H CB -2.040 27.658 29.762 -0.105 0.000 1.317 101 H HN 0.657 nan 8.280 nan 0.000 0.375 102 N N 0.378 119.002 118.700 -0.126 0.000 2.621 102 N HA 0.166 4.900 4.740 -0.009 0.000 0.237 102 N C 0.792 176.052 175.510 -0.417 0.000 0.997 102 N CA 0.316 53.264 53.050 -0.170 0.000 0.918 102 N CB 0.931 39.369 38.487 -0.082 0.000 1.122 102 N HN 0.211 nan 8.380 nan 0.000 0.510 103 T N 2.252 116.567 114.554 -0.399 0.000 2.699 103 T HA -0.143 4.201 4.350 -0.009 0.000 0.268 103 T C 1.642 176.389 174.700 0.078 0.000 1.036 103 T CA 1.261 63.143 62.100 -0.363 0.000 1.147 103 T CB 0.035 68.921 68.868 0.029 0.000 0.862 103 T HN 0.481 nan 8.240 nan 0.000 0.446 104 R N -0.123 120.447 120.500 0.117 0.000 2.237 104 R HA 0.086 4.420 4.340 -0.009 0.000 0.219 104 R C 1.279 177.640 176.300 0.101 0.000 1.080 104 R CA 0.061 56.157 56.100 -0.007 0.000 0.995 104 R CB -0.514 29.785 30.300 -0.003 0.000 0.875 104 R HN 0.356 nan 8.270 nan 0.000 0.462 105 C N 1.062 120.468 119.300 0.176 0.000 2.632 105 C HA 0.054 4.509 4.460 -0.009 0.000 0.415 105 C C 0.811 176.027 174.990 0.377 0.000 1.332 105 C CA -0.351 58.855 59.018 0.314 0.000 1.874 105 C CB -0.223 27.710 27.740 0.322 0.000 2.596 105 C HN 0.466 nan 8.230 nan 0.000 0.590 106 H N 2.203 121.461 119.070 0.314 0.000 2.674 106 H HA 0.258 4.808 4.556 -0.009 0.000 0.274 106 H C 0.369 175.743 175.328 0.078 0.000 1.121 106 H CA -0.120 56.086 56.048 0.263 0.000 1.132 106 H CB -0.228 29.529 29.762 -0.007 0.000 1.606 106 H HN 0.648 nan 8.280 nan 0.000 0.558 107 N N 3.264 122.037 118.700 0.121 0.000 2.427 107 N HA -0.023 4.712 4.740 -0.009 0.000 0.269 107 N C -1.611 173.877 175.510 -0.035 0.000 1.235 107 N CA -1.625 51.339 53.050 -0.142 0.000 0.934 107 N CB 1.066 39.394 38.487 -0.266 0.000 1.121 107 N HN 0.151 nan 8.380 nan 0.000 0.480 108 P HA -0.096 nan 4.420 nan 0.000 0.230 108 P C 1.098 178.396 177.300 -0.003 0.000 1.158 108 P CA 0.801 63.907 63.100 0.010 0.000 0.769 108 P CB 0.388 32.072 31.700 -0.027 0.000 0.807 109 L N -1.286 119.918 121.223 -0.033 0.000 2.599 109 L HA 0.031 4.365 4.340 -0.009 0.000 0.230 109 L C 1.577 178.609 176.870 0.271 0.000 1.141 109 L CA 0.618 55.495 54.840 0.061 0.000 0.877 109 L CB -0.703 41.370 42.059 0.022 0.000 1.009 109 L HN 0.149 nan 8.230 nan 0.000 0.447 110 H N -1.060 118.049 119.070 0.066 0.000 2.581 110 H HA 0.375 4.925 4.556 -0.010 0.000 0.275 110 H C -0.363 174.980 175.328 0.025 0.000 1.126 110 H CA -0.346 55.740 56.048 0.064 0.000 1.097 110 H CB 0.833 30.660 29.762 0.107 0.000 1.626 110 H HN 0.136 nan 8.280 nan 0.000 0.565 111 L N 1.283 122.612 121.223 0.177 0.000 2.388 111 L HA 0.472 4.806 4.340 -0.009 0.000 0.264 111 L C -0.334 176.726 176.870 0.316 0.000 0.998 111 L CA -1.029 53.916 54.840 0.175 0.000 0.817 111 L CB 2.274 44.492 42.059 0.264 0.000 1.338 111 L HN 0.230 nan 8.230 nan 0.000 0.414 112 C N -1.223 118.145 119.300 0.115 0.000 3.108 112 C HA 0.614 5.069 4.460 -0.009 0.000 0.321 112 C C -1.099 173.612 174.990 -0.465 0.000 1.357 112 C CA -0.874 58.101 59.018 -0.072 0.000 1.562 112 C CB 2.150 29.860 27.740 -0.049 0.000 2.003 112 C HN 0.991 nan 8.230 nan 0.000 0.460 113 W N 2.537 123.313 121.300 -0.873 0.000 2.463 113 W HA 0.546 5.201 4.660 -0.010 0.000 0.316 113 W C -0.745 175.540 176.519 -0.390 0.000 1.004 113 W CA -0.121 56.702 57.345 -0.871 0.000 1.309 113 W CB 1.074 29.798 29.460 -1.226 0.000 1.288 113 W HN 1.068 nan 8.180 nan 0.000 0.423 114 E N 2.056 122.006 120.200 -0.417 0.000 2.456 114 E HA 0.376 4.721 4.350 -0.009 0.000 0.278 114 E C -0.838 175.553 176.600 -0.348 0.000 1.034 114 E CA -0.746 55.464 56.400 -0.316 0.000 0.846 114 E CB 1.237 30.839 29.700 -0.164 0.000 1.460 114 E HN 0.149 nan 8.360 nan 0.000 0.463 115 S N 0.150 115.716 115.700 -0.224 0.000 2.576 115 S HA 0.032 4.497 4.470 -0.009 0.000 0.272 115 S C 1.311 175.832 174.600 -0.132 0.000 1.352 115 S CA -0.620 57.473 58.200 -0.178 0.000 1.021 115 S CB 0.509 63.647 63.200 -0.103 0.000 0.887 115 S HN 0.622 nan 8.310 nan 0.000 0.542 116 L N 0.489 121.648 121.223 -0.106 0.000 2.079 116 L HA -0.163 4.172 4.340 -0.009 0.000 0.210 116 L C 1.984 178.852 176.870 -0.003 0.000 1.081 116 L CA 1.919 56.727 54.840 -0.054 0.000 0.752 116 L CB -0.678 41.360 42.059 -0.035 0.000 0.896 116 L HN 0.775 nan 8.230 nan 0.000 0.433 117 D N -0.074 120.326 120.400 0.001 0.000 2.097 117 D HA -0.185 4.450 4.640 -0.009 0.000 0.195 117 D C 1.748 178.092 176.300 0.073 0.000 0.989 117 D CA 1.280 55.302 54.000 0.038 0.000 0.827 117 D CB -0.108 40.703 40.800 0.018 0.000 0.966 117 D HN 0.326 nan 8.370 nan 0.000 0.456 118 D N 0.154 120.582 120.400 0.047 0.000 2.117 118 D HA -0.136 4.499 4.640 -0.009 0.000 0.197 118 D C 1.782 178.109 176.300 0.045 0.000 0.987 118 D CA 0.560 54.608 54.000 0.081 0.000 0.829 118 D CB -0.436 40.383 40.800 0.031 0.000 0.961 118 D HN 0.089 nan 8.370 nan 0.000 0.460 119 N N 1.214 119.911 118.700 -0.005 0.000 2.007 119 N HA -0.177 4.558 4.740 -0.009 0.000 0.197 119 N C 1.489 177.034 175.510 0.058 0.000 1.050 119 N CA 1.327 54.365 53.050 -0.019 0.000 0.856 119 N CB -0.015 38.448 38.487 -0.040 0.000 1.050 119 N HN 0.136 nan 8.380 nan 0.000 0.423 120 K N -0.335 120.134 120.400 0.115 0.000 2.032 120 K HA -0.068 4.246 4.320 -0.009 0.000 0.209 120 K C 2.117 178.954 176.600 0.396 0.000 1.048 120 K CA 1.322 57.746 56.287 0.229 0.000 0.927 120 K CB -0.652 32.007 32.500 0.265 0.000 0.712 120 K HN 0.309 nan 8.250 nan 0.000 0.441 121 G N 1.690 110.711 108.800 0.368 0.000 2.507 121 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.221 121 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.221 121 G C 1.338 176.519 174.900 0.468 0.000 1.119 121 G CA 0.814 46.187 45.100 0.456 0.000 0.751 121 G HN 0.293 nan 8.290 nan 0.000 0.574 122 R N 0.232 120.904 120.500 0.287 0.000 2.241 122 R HA -0.047 4.287 4.340 -0.009 0.000 0.224 122 R C 2.009 178.469 176.300 0.267 0.000 1.101 122 R CA 0.965 57.202 56.100 0.229 0.000 0.995 122 R CB -0.213 30.108 30.300 0.035 0.000 0.870 122 R HN 0.288 nan 8.270 nan 0.000 0.463 123 N N -0.165 118.592 118.700 0.094 0.000 2.309 123 N HA -0.157 4.578 4.740 -0.009 0.000 0.182 123 N C 0.829 176.045 175.510 -0.490 0.000 1.018 123 N CA 0.952 53.739 53.050 -0.438 0.000 0.876 123 N CB 0.003 37.884 38.487 -1.009 0.000 0.972 123 N HN 0.408 nan 8.380 nan 0.000 0.434 124 W N -0.012 121.341 121.300 0.088 0.000 3.127 124 W HA 0.309 4.964 4.660 -0.008 0.000 0.344 124 W C 0.329 176.976 176.519 0.212 0.000 1.151 124 W CA -1.151 56.269 57.345 0.125 0.000 1.765 124 W CB -0.587 28.924 29.460 0.085 0.000 1.085 124 W HN -0.116 nan 8.180 nan 0.000 0.596 125 C N 4.280 123.780 119.300 0.334 0.000 2.676 125 C HA 0.036 4.491 4.460 -0.009 0.000 0.416 125 C C 0.097 175.135 174.990 0.081 0.000 1.299 125 C CA -1.055 58.114 59.018 0.253 0.000 2.048 125 C CB 0.725 28.612 27.740 0.245 0.000 2.713 125 C HN 0.048 nan 8.230 nan 0.000 0.624 126 P HA 0.190 nan 4.420 nan 0.000 0.237 126 P C 0.499 177.584 177.300 -0.358 0.000 1.178 126 P CA 1.621 64.400 63.100 -0.536 0.000 0.766 126 P CB -0.194 31.334 31.700 -0.286 0.000 0.876 127 G N 1.139 109.859 108.800 -0.134 0.000 2.612 127 G HA2 -0.120 3.835 3.960 -0.009 0.000 0.686 127 G HA3 -0.120 3.835 3.960 -0.009 0.000 0.686 127 G C -2.323 172.555 174.900 -0.036 0.000 1.274 127 G CA -0.271 44.782 45.100 -0.078 0.000 0.849 127 G HN -0.137 nan 8.290 nan 0.000 0.595 128 P HA -0.061 nan 4.420 nan 0.000 0.223 128 P C 0.804 178.099 177.300 -0.008 0.000 1.144 128 P CA 1.198 64.299 63.100 0.003 0.000 0.783 128 P CB 0.119 31.824 31.700 0.007 0.000 0.771 129 N N -1.278 117.406 118.700 -0.027 0.000 2.177 129 N HA 0.102 4.837 4.740 -0.009 0.000 0.218 129 N C 1.307 176.792 175.510 -0.041 0.000 1.182 129 N CA 0.267 53.301 53.050 -0.026 0.000 0.882 129 N CB 0.801 39.275 38.487 -0.021 0.000 1.052 129 N HN 0.179 nan 8.380 nan 0.000 0.519 130 G N -0.718 108.041 108.800 -0.068 0.000 3.377 130 G HA2 0.387 4.342 3.960 -0.009 0.000 0.257 130 G HA3 0.387 4.342 3.960 -0.009 0.000 0.257 130 G C 0.843 175.709 174.900 -0.056 0.000 1.038 130 G CA 0.291 45.337 45.100 -0.090 0.000 0.809 130 G HN 0.264 nan 8.290 nan 0.000 0.526 131 G N -0.931 107.852 108.800 -0.028 0.000 2.273 131 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.162 131 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.162 131 G C 0.591 175.495 174.900 0.007 0.000 1.006 131 G CA -0.032 45.066 45.100 -0.004 0.000 0.704 131 G HN 1.024 nan 8.290 nan 0.000 0.487 132 C N 2.124 121.432 119.300 0.015 0.000 2.298 132 C HA 0.366 4.820 4.460 -0.009 0.000 0.395 132 C C 2.145 177.154 174.990 0.033 0.000 1.526 132 C CA 1.076 60.126 59.018 0.054 0.000 1.458 132 C CB -0.406 27.387 27.740 0.087 0.000 2.506 132 C HN 1.426 nan 8.230 nan 0.000 0.604 133 V N 2.982 122.886 119.914 -0.017 0.000 3.427 133 V HA 0.327 4.441 4.120 -0.009 0.000 0.305 133 V C 0.770 176.829 176.094 -0.058 0.000 1.412 133 V CA 0.005 62.278 62.300 -0.045 0.000 1.086 133 V CB -1.437 30.344 31.823 -0.069 0.000 0.964 133 V HN 0.937 nan 8.190 nan 0.000 0.439 134 H N 1.087 120.172 119.070 0.024 0.000 2.964 134 H HA 0.518 5.068 4.556 -0.009 0.000 0.328 134 H C 1.631 176.970 175.328 0.018 0.000 1.030 134 H CA 0.713 56.775 56.048 0.023 0.000 1.445 134 H CB 1.782 31.560 29.762 0.027 0.000 1.449 134 H HN 0.381 nan 8.280 nan 0.000 0.581 135 A N 3.796 126.691 122.820 0.126 0.000 1.892 135 A HA -0.119 4.196 4.320 -0.009 0.000 0.218 135 A C 0.995 178.627 177.584 0.080 0.000 1.188 135 A CA 1.130 53.214 52.037 0.078 0.000 0.631 135 A CB -0.099 18.935 19.000 0.057 0.000 0.822 135 A HN 0.441 nan 8.150 nan 0.000 0.447 136 V N 1.135 121.104 119.914 0.091 0.000 2.322 136 V HA 0.226 4.340 4.120 -0.009 0.000 0.258 136 V C 0.422 176.554 176.094 0.064 0.000 1.074 136 V CA -0.410 61.927 62.300 0.061 0.000 0.909 136 V CB 0.554 32.400 31.823 0.038 0.000 1.090 136 V HN 0.308 nan 8.190 nan 0.000 0.486 137 V N 6.213 126.166 119.914 0.065 0.000 2.928 137 V HA -0.017 4.098 4.120 -0.009 0.000 0.307 137 V C 0.684 176.794 176.094 0.027 0.000 1.105 137 V CA 0.214 62.553 62.300 0.065 0.000 1.223 137 V CB 0.767 32.621 31.823 0.053 0.000 0.930 137 V HN 0.997 nan 8.190 nan 0.000 0.499 138 C N 6.483 125.804 119.300 0.034 0.000 2.605 138 C HA 0.251 4.706 4.460 -0.009 0.000 0.404 138 C C 1.693 176.684 174.990 0.002 0.000 1.284 138 C CA -0.413 58.608 59.018 0.005 0.000 2.199 138 C CB 0.182 27.947 27.740 0.040 0.000 2.647 138 C HN 0.929 nan 8.230 nan 0.000 0.604 139 L N 1.546 122.756 121.223 -0.021 0.000 2.375 139 L HA 0.096 4.431 4.340 -0.009 0.000 0.215 139 L C 1.089 177.937 176.870 -0.036 0.000 1.108 139 L CA 0.852 55.667 54.840 -0.041 0.000 0.830 139 L CB -0.392 41.600 42.059 -0.112 0.000 0.959 139 L HN 0.780 nan 8.230 nan 0.000 0.457 140 R N -2.190 118.303 120.500 -0.011 0.000 2.846 140 R HA 0.259 4.594 4.340 -0.009 0.000 0.263 140 R C 0.479 176.772 176.300 -0.011 0.000 1.080 140 R CA -0.730 55.363 56.100 -0.011 0.000 0.961 140 R CB 0.568 30.863 30.300 -0.010 0.000 1.231 140 R HN -0.201 nan 8.270 nan 0.000 0.465 141 Q N 0.129 119.897 119.800 -0.054 0.000 2.046 141 Q HA 0.103 4.438 4.340 -0.009 0.000 0.200 141 Q C -0.261 175.682 176.000 -0.095 0.000 0.975 141 Q CA 1.686 57.425 55.803 -0.106 0.000 0.836 141 Q CB -0.126 28.516 28.738 -0.160 0.000 0.896 141 Q HN 0.939 nan 8.270 nan 0.000 0.428 142 G N 0.198 108.900 108.800 -0.163 0.000 3.306 142 G HA2 -0.060 3.894 3.960 -0.009 0.000 0.672 142 G HA3 -0.060 3.894 3.960 -0.009 0.000 0.672 142 G C -2.295 172.425 174.900 -0.301 0.000 1.212 142 G CA -0.334 44.558 45.100 -0.347 0.000 1.150 142 G HN 0.132 nan 8.290 nan 0.000 0.509 143 P HA -0.144 nan 4.420 nan 0.000 0.218 143 P C 1.983 179.144 177.300 -0.233 0.000 1.152 143 P CA 0.850 63.772 63.100 -0.297 0.000 0.857 143 P CB 0.274 31.766 31.700 -0.346 0.000 0.787 144 L N -3.688 117.314 121.223 -0.367 0.000 2.375 144 L HA 0.084 4.419 4.340 -0.009 0.000 0.215 144 L C 1.092 177.928 176.870 -0.056 0.000 1.108 144 L CA -0.156 54.478 54.840 -0.344 0.000 0.830 144 L CB -1.713 39.776 42.059 -0.951 0.000 0.959 144 L HN 0.004 nan 8.230 nan 0.000 0.457 145 Y N 0.743 120.996 120.300 -0.079 0.000 2.788 145 Y HA 0.334 4.879 4.550 -0.009 0.000 0.341 145 Y C 0.890 176.821 175.900 0.051 0.000 1.258 145 Y CA 0.873 59.013 58.100 0.067 0.000 1.503 145 Y CB 0.164 38.645 38.460 0.035 0.000 1.325 145 Y HN 0.172 nan 8.280 nan 0.000 0.614 146 G N 4.034 112.305 108.800 -0.882 0.000 2.357 146 G HA2 0.064 4.019 3.960 -0.009 0.000 0.289 146 G HA3 0.064 4.019 3.960 -0.009 0.000 0.289 146 G C -2.206 172.484 174.900 -0.351 0.000 1.302 146 G CA -0.506 44.283 45.100 -0.518 0.000 0.936 146 G HN 0.468 nan 8.290 nan 0.000 0.513 147 P HA 0.355 nan 4.420 nan 0.000 0.229 147 P C 1.157 178.410 177.300 -0.078 0.000 1.160 147 P CA 2.062 65.092 63.100 -0.117 0.000 0.777 147 P CB -0.063 31.597 31.700 -0.067 0.000 0.814 148 G N -0.417 108.348 108.800 -0.059 0.000 2.698 148 G HA2 0.120 4.075 3.960 -0.009 0.000 0.225 148 G HA3 0.120 4.075 3.960 -0.009 0.000 0.225 148 G C -0.308 174.583 174.900 -0.014 0.000 1.345 148 G CA -0.478 44.609 45.100 -0.020 0.000 0.871 148 G HN 0.447 nan 8.290 nan 0.000 0.540 149 A N -0.624 122.194 122.820 -0.004 0.000 3.234 149 A HA 0.694 5.008 4.320 -0.009 0.000 0.247 149 A C 0.429 178.010 177.584 -0.005 0.000 0.938 149 A CA 1.003 53.038 52.037 -0.004 0.000 1.039 149 A CB 0.090 19.092 19.000 0.002 0.000 1.197 149 A HN 1.613 nan 8.150 nan 0.000 0.498 150 T N 0.699 115.246 114.554 -0.011 0.000 2.867 150 T HA 0.173 4.518 4.350 -0.009 0.000 0.297 150 T C 1.618 176.311 174.700 -0.011 0.000 0.989 150 T CA 0.160 62.252 62.100 -0.013 0.000 1.159 150 T CB 1.321 70.176 68.868 -0.021 0.000 0.928 150 T HN 0.205 nan 8.240 nan 0.000 0.538 151 V N 2.108 122.017 119.914 -0.010 0.000 2.488 151 V HA 0.208 4.323 4.120 -0.009 0.000 0.246 151 V C 1.127 177.215 176.094 -0.010 0.000 1.046 151 V CA 1.475 63.770 62.300 -0.008 0.000 1.053 151 V CB -0.430 31.390 31.823 -0.006 0.000 0.679 151 V HN 1.058 nan 8.190 nan 0.000 0.458 152 A N -1.049 121.762 122.820 -0.014 0.000 2.488 152 A HA 0.729 5.044 4.320 -0.009 0.000 0.295 152 A C -0.092 177.480 177.584 -0.021 0.000 1.045 152 A CA 0.130 52.158 52.037 -0.015 0.000 0.703 152 A CB 1.203 20.195 19.000 -0.014 0.000 1.271 152 A HN 0.298 nan 8.150 nan 0.000 0.400 153 G N 0.763 109.551 108.800 -0.020 0.000 2.583 153 G HA2 0.662 4.617 3.960 -0.009 0.000 0.280 153 G HA3 0.662 4.617 3.960 -0.009 0.000 0.280 153 G C -2.725 172.158 174.900 -0.029 0.000 1.376 153 G CA -1.730 43.354 45.100 -0.025 0.000 1.043 153 G HN 0.510 nan 8.290 nan 0.000 0.538 154 P HA 0.208 nan 4.420 nan 0.000 0.262 154 P C -0.846 176.439 177.300 -0.025 0.000 1.182 154 P CA 0.653 63.730 63.100 -0.039 0.000 0.761 154 P CB 0.508 32.187 31.700 -0.036 0.000 0.795 155 Q N 1.460 121.242 119.800 -0.030 0.000 2.391 155 Q HA 0.498 4.833 4.340 -0.009 0.000 0.279 155 Q C -1.058 174.950 176.000 0.014 0.000 1.028 155 Q CA -0.879 54.922 55.803 -0.003 0.000 0.836 155 Q CB 2.651 31.389 28.738 -0.001 0.000 1.414 155 Q HN 0.424 nan 8.270 nan 0.000 0.397 156 Q N 0.170 120.012 119.800 0.070 0.000 2.377 156 Q HA 0.581 4.916 4.340 -0.009 0.000 0.279 156 Q C -0.722 175.354 176.000 0.127 0.000 1.049 156 Q CA -0.903 54.995 55.803 0.159 0.000 0.825 156 Q CB 1.852 30.782 28.738 0.321 0.000 1.401 156 Q HN 0.554 nan 8.270 nan 0.000 0.404 157 R N 1.007 121.597 120.500 0.149 0.000 2.237 157 R HA 0.239 4.573 4.340 -0.009 0.000 0.195 157 R C 0.768 177.102 176.300 0.056 0.000 0.956 157 R CA 0.856 57.011 56.100 0.092 0.000 1.029 157 R CB 0.760 31.115 30.300 0.091 0.000 0.972 157 R HN 0.738 nan 8.270 nan 0.000 0.493 158 G N -0.795 108.040 108.800 0.059 0.000 3.194 158 G HA2 0.189 4.144 3.960 -0.009 0.000 0.160 158 G HA3 0.189 4.144 3.960 -0.009 0.000 0.160 158 G C -0.005 174.780 174.900 -0.190 0.000 1.267 158 G CA -0.262 44.750 45.100 -0.147 0.000 0.962 158 G HN 0.058 nan 8.290 nan 0.000 0.612 159 S N -1.007 114.438 115.700 -0.426 0.000 3.093 159 S HA 0.202 4.666 4.470 -0.009 0.000 0.251 159 S C 0.639 175.022 174.600 -0.362 0.000 0.905 159 S CA -0.333 57.703 58.200 -0.273 0.000 1.124 159 S CB 0.072 63.148 63.200 -0.207 0.000 1.124 159 S HN 0.551 nan 8.310 nan 0.000 0.574 160 H N 0.043 118.884 119.070 -0.381 0.000 2.502 160 H HA 0.225 4.775 4.556 -0.009 0.000 0.283 160 H C -0.059 174.808 175.328 -0.769 0.000 1.015 160 H CA 0.851 56.494 56.048 -0.675 0.000 1.298 160 H CB 0.155 29.264 29.762 -1.088 0.000 1.411 160 H HN 0.316 nan 8.280 nan 0.000 0.556 161 F N -0.530 119.475 119.950 0.092 0.000 2.541 161 F HA 0.560 5.082 4.527 -0.009 0.000 0.331 161 F C -0.229 175.584 175.800 0.021 0.000 1.057 161 F CA -1.358 56.674 58.000 0.053 0.000 0.975 161 F CB 1.436 40.466 39.000 0.050 0.000 1.246 161 F HN -0.294 nan 8.300 nan 0.000 0.484 162 V N 1.783 121.833 119.914 0.227 0.000 2.852 162 V HA 0.382 4.496 4.120 -0.009 0.000 0.300 162 V C -0.493 175.659 176.094 0.098 0.000 1.205 162 V CA -1.041 61.329 62.300 0.116 0.000 0.940 162 V CB 2.277 34.141 31.823 0.068 0.000 1.047 162 V HN 0.711 nan 8.190 nan 0.000 0.429 163 V N 0.000 119.951 119.914 0.061 0.000 2.409 163 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 163 V CA 0.000 62.321 62.300 0.035 0.000 1.235 163 V CB 0.000 31.834 31.823 0.018 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556