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 3f8h_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXNDT IARYFDAFNA GDTDGXLACL SEDVAHHVNE GNIRVGKEKF DATA SEQUENCE AAFCAHXSHC YKEELTDXVI FATPDATRAA AEYTVNGTYL ATDEGLPEAR DATA SEQUENCE QQSYKLPAGS FFDLRDGLIT RVTTYYNLSD WIKQVSA 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.320 175.510 -0.317 0.000 1.280 -5 N CA 0.000 52.932 53.050 -0.197 0.000 0.885 -5 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 -4 L N 1.362 122.359 121.223 -0.376 0.000 2.309 -4 L HA 0.588 4.929 4.340 0.002 0.000 0.282 -4 L C -0.692 175.944 176.870 -0.390 0.000 1.036 -4 L CA -0.713 53.971 54.840 -0.259 0.000 0.806 -4 L CB 0.737 42.711 42.059 -0.142 0.000 1.220 -4 L HN 0.253 nan 8.230 nan 0.000 0.429 -3 Y N 2.627 123.010 120.300 0.138 0.000 2.499 -3 Y HA 0.658 5.210 4.550 0.002 0.000 0.347 -3 Y C -0.099 176.005 175.900 0.340 0.000 0.987 -3 Y CA -0.819 57.421 58.100 0.234 0.000 1.044 -3 Y CB 2.011 40.573 38.460 0.170 0.000 1.245 -3 Y HN 0.443 nan 8.280 nan 0.000 0.461 -2 F N -1.332 118.740 119.950 0.203 0.000 2.950 -2 F HA 0.370 4.898 4.527 0.001 0.000 0.327 -2 F C 0.555 176.423 175.800 0.113 0.000 1.197 -2 F CA -1.800 56.275 58.000 0.125 0.000 0.954 -2 F CB 1.048 40.092 39.000 0.074 0.000 1.442 -2 F HN 0.450 nan 8.300 nan 0.000 0.509 -1 Q N 1.244 120.941 119.800 -0.173 0.000 2.378 -1 Q HA 0.398 4.739 4.340 0.002 0.000 0.205 -1 Q C 1.058 176.741 176.000 -0.529 0.000 0.954 -1 Q CA 0.494 56.147 55.803 -0.250 0.000 0.901 -1 Q CB -0.426 28.255 28.738 -0.094 0.000 0.981 -1 Q HN 1.378 nan 8.270 nan 0.000 0.483 3 D N 0.760 121.103 120.400 -0.095 0.000 2.178 3 D HA -0.033 4.608 4.640 0.002 0.000 0.201 3 D C 1.354 177.603 176.300 -0.086 0.000 0.980 3 D CA 1.910 55.868 54.000 -0.070 0.000 0.842 3 D CB 0.222 40.990 40.800 -0.054 0.000 0.948 3 D HN 0.198 nan 8.370 nan 0.000 0.472 4 T N 0.191 114.669 114.554 -0.126 0.000 2.821 4 T HA -0.083 4.268 4.350 0.002 0.000 0.267 4 T C 1.771 176.338 174.700 -0.222 0.000 1.046 4 T CA 0.642 62.647 62.100 -0.159 0.000 1.139 4 T CB -0.024 68.728 68.868 -0.193 0.000 0.871 4 T HN 0.169 nan 8.240 nan 0.000 0.454 5 I N 1.717 122.110 120.570 -0.294 0.000 2.252 5 I HA -0.033 4.138 4.170 0.002 0.000 0.245 5 I C 2.907 178.941 176.117 -0.138 0.000 1.102 5 I CA 0.833 61.881 61.300 -0.419 0.000 1.385 5 I CB -1.709 36.038 38.000 -0.423 0.000 1.064 5 I HN 0.169 nan 8.210 nan 0.000 0.414 6 A N 1.031 123.831 122.820 -0.033 0.000 1.908 6 A HA -0.212 4.109 4.320 0.002 0.000 0.218 6 A C 2.483 180.095 177.584 0.047 0.000 1.181 6 A CA 1.438 53.508 52.037 0.055 0.000 0.627 6 A CB -0.594 18.418 19.000 0.019 0.000 0.818 6 A HN 0.329 nan 8.150 nan 0.000 0.445 7 R N -2.248 118.251 120.500 -0.002 0.000 2.096 7 R HA -0.160 4.181 4.340 0.002 0.000 0.235 7 R C 2.167 178.477 176.300 0.017 0.000 1.127 7 R CA 1.679 57.782 56.100 0.004 0.000 0.968 7 R CB -0.543 29.747 30.300 -0.016 0.000 0.861 7 R HN 0.731 nan 8.270 nan 0.000 0.440 8 Y N 0.526 120.722 120.300 -0.174 0.000 2.145 8 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 8 Y C 1.786 177.611 175.900 -0.125 0.000 1.145 8 Y CA 1.541 59.501 58.100 -0.234 0.000 1.148 8 Y CB -0.257 37.912 38.460 -0.484 0.000 0.981 8 Y HN -0.130 nan 8.280 nan 0.000 0.507 9 F N 0.574 120.528 119.950 0.006 0.000 2.206 9 F HA -0.107 4.421 4.527 0.002 0.000 0.298 9 F C 2.175 177.960 175.800 -0.026 0.000 1.090 9 F CA 1.371 59.318 58.000 -0.089 0.000 1.323 9 F CB -0.838 38.094 39.000 -0.114 0.000 1.028 9 F HN 0.062 nan 8.300 nan 0.000 0.492 10 D N 0.139 120.631 120.400 0.153 0.000 2.123 10 D HA -0.159 4.482 4.640 0.002 0.000 0.196 10 D C 2.354 178.691 176.300 0.061 0.000 0.992 10 D CA 1.454 55.507 54.000 0.088 0.000 0.833 10 D CB -0.508 40.323 40.800 0.051 0.000 0.954 10 D HN 0.220 nan 8.370 nan 0.000 0.455 11 A N 0.140 122.979 122.820 0.031 0.000 1.898 11 A HA -0.143 4.178 4.320 0.002 0.000 0.216 11 A C 2.119 179.705 177.584 0.004 0.000 1.181 11 A CA 0.894 52.930 52.037 -0.001 0.000 0.620 11 A CB -0.968 18.017 19.000 -0.026 0.000 0.819 11 A HN 0.258 nan 8.150 nan 0.000 0.442 12 F N 1.507 121.381 119.950 -0.126 0.000 2.069 12 F HA -0.233 4.295 4.527 0.002 0.000 0.298 12 F C 1.975 177.755 175.800 -0.034 0.000 1.113 12 F CA 2.201 60.145 58.000 -0.094 0.000 1.214 12 F CB -0.235 38.710 39.000 -0.092 0.000 0.978 12 F HN 0.203 nan 8.300 nan 0.000 0.474 13 N N 0.497 119.314 118.700 0.195 0.000 2.289 13 N HA -0.090 4.651 4.740 0.002 0.000 0.184 13 N C 1.620 177.111 175.510 -0.032 0.000 1.016 13 N CA 1.195 54.299 53.050 0.090 0.000 0.872 13 N CB -0.547 38.009 38.487 0.115 0.000 0.973 13 N HN 0.425 nan 8.380 nan 0.000 0.433 14 A N -0.404 122.395 122.820 -0.036 0.000 2.251 14 A HA 0.397 4.718 4.320 0.002 0.000 0.209 14 A C 1.428 178.962 177.584 -0.084 0.000 1.187 14 A CA 0.706 52.714 52.037 -0.047 0.000 0.823 14 A CB -0.333 18.652 19.000 -0.025 0.000 0.846 14 A HN 0.269 nan 8.150 nan 0.000 0.486 15 G N -0.105 108.605 108.800 -0.150 0.000 2.160 15 G HA2 -0.258 3.703 3.960 0.002 0.000 0.251 15 G HA3 -0.258 3.703 3.960 0.002 0.000 0.251 15 G C -0.099 174.740 174.900 -0.102 0.000 1.008 15 G CA 0.425 45.423 45.100 -0.170 0.000 0.724 15 G HN 0.592 nan 8.290 nan 0.000 0.514 16 D N 0.734 121.089 120.400 -0.076 0.000 2.500 16 D HA 0.462 5.103 4.640 0.002 0.000 0.219 16 D C 1.962 178.256 176.300 -0.009 0.000 1.137 16 D CA 0.451 54.432 54.000 -0.033 0.000 0.946 16 D CB 0.177 40.964 40.800 -0.021 0.000 1.022 16 D HN 0.249 nan 8.370 nan 0.000 0.518 17 T N -0.222 114.338 114.554 0.010 0.000 2.881 17 T HA -0.160 4.191 4.350 0.002 0.000 0.270 17 T C 1.208 175.956 174.700 0.081 0.000 1.068 17 T CA 0.821 62.962 62.100 0.069 0.000 1.131 17 T CB 0.045 68.968 68.868 0.090 0.000 0.871 17 T HN 0.229 nan 8.240 nan 0.000 0.479 18 D N 1.931 122.360 120.400 0.048 0.000 2.117 18 D HA 0.046 4.687 4.640 0.002 0.000 0.198 18 D C 1.538 177.859 176.300 0.035 0.000 0.982 18 D CA 1.105 55.131 54.000 0.043 0.000 0.828 18 D CB -0.689 40.127 40.800 0.027 0.000 0.967 18 D HN 0.604 nan 8.370 nan 0.000 0.464 22 A N -0.553 122.268 122.820 0.002 0.000 2.067 22 A HA -0.138 4.183 4.320 0.002 0.000 0.219 22 A C 1.865 179.428 177.584 -0.035 0.000 1.158 22 A CA 1.766 53.796 52.037 -0.012 0.000 0.661 22 A CB -0.837 18.161 19.000 -0.003 0.000 0.801 22 A HN 0.566 nan 8.150 nan 0.000 0.452 23 C N -0.394 118.883 119.300 -0.038 0.000 2.576 23 C HA 0.387 4.848 4.460 0.002 0.000 0.267 23 C C 0.772 175.677 174.990 -0.142 0.000 1.364 23 C CA -0.498 58.473 59.018 -0.079 0.000 1.723 23 C CB -1.837 25.875 27.740 -0.047 0.000 1.778 23 C HN 0.441 nan 8.230 nan 0.000 0.572 24 L N 1.083 122.220 121.223 -0.144 0.000 2.331 24 L HA 0.426 4.767 4.340 0.002 0.000 0.275 24 L C 0.563 177.363 176.870 -0.115 0.000 1.022 24 L CA -0.013 54.717 54.840 -0.184 0.000 0.812 24 L CB 1.226 43.110 42.059 -0.292 0.000 1.257 24 L HN 0.104 nan 8.230 nan 0.000 0.435 25 S N 0.065 115.705 115.700 -0.100 0.000 2.603 25 S HA 0.158 4.629 4.470 0.002 0.000 0.268 25 S C 0.749 175.322 174.600 -0.045 0.000 1.317 25 S CA -0.684 57.480 58.200 -0.059 0.000 1.012 25 S CB 1.282 64.455 63.200 -0.045 0.000 0.926 25 S HN 0.617 nan 8.310 nan 0.000 0.539 26 E N 1.095 121.281 120.200 -0.024 0.000 2.265 26 E HA -0.126 4.225 4.350 0.002 0.000 0.196 26 E C 0.631 177.232 176.600 0.001 0.000 0.996 26 E CA 1.198 57.594 56.400 -0.007 0.000 0.832 26 E CB -0.287 29.412 29.700 -0.000 0.000 0.756 26 E HN 0.901 nan 8.360 nan 0.000 0.491 27 D N 0.201 120.600 120.400 -0.002 0.000 2.463 27 D HA -0.010 4.631 4.640 0.002 0.000 0.224 27 D C 0.551 176.858 176.300 0.012 0.000 1.174 27 D CA -0.398 53.607 54.000 0.009 0.000 0.829 27 D CB -0.366 40.439 40.800 0.008 0.000 0.993 27 D HN -0.174 nan 8.370 nan 0.000 0.497 28 V N 0.953 120.866 119.914 -0.001 0.000 2.584 28 V HA 0.276 4.397 4.120 0.002 0.000 0.303 28 V C 0.113 176.239 176.094 0.054 0.000 1.035 28 V CA 0.055 62.352 62.300 -0.004 0.000 1.172 28 V CB -0.053 31.724 31.823 -0.077 0.000 0.896 28 V HN 0.438 nan 8.190 nan 0.000 0.486 29 A N 6.667 129.538 122.820 0.085 0.000 2.256 29 A HA 0.417 4.738 4.320 0.002 0.000 0.317 29 A C -0.173 177.560 177.584 0.248 0.000 1.318 29 A CA -0.494 51.621 52.037 0.130 0.000 0.894 29 A CB 0.047 19.138 19.000 0.152 0.000 1.165 29 A HN 1.092 nan 8.150 nan 0.000 0.525 30 H N 3.463 122.577 119.070 0.074 0.000 2.597 30 H HA 0.229 4.786 4.556 0.002 0.000 0.303 30 H C -0.731 174.584 175.328 -0.022 0.000 1.057 30 H CA -0.520 55.572 56.048 0.073 0.000 1.261 30 H CB 0.229 30.048 29.762 0.095 0.000 1.397 30 H HN 0.755 nan 8.280 nan 0.000 0.461 31 H N 5.802 124.839 119.070 -0.054 0.000 2.872 31 H HA 0.075 4.632 4.556 0.002 0.000 0.273 31 H C 0.051 175.214 175.328 -0.276 0.000 1.205 31 H CA -0.574 55.370 56.048 -0.173 0.000 1.342 31 H CB 0.695 30.380 29.762 -0.129 0.000 1.469 31 H HN 0.340 nan 8.280 nan 0.000 0.487 32 V N 3.726 123.419 119.914 -0.368 0.000 2.585 32 V HA -0.134 3.987 4.120 0.002 0.000 0.296 32 V C 0.924 176.944 176.094 -0.123 0.000 1.035 32 V CA -0.219 61.885 62.300 -0.327 0.000 1.084 32 V CB 0.296 31.928 31.823 -0.319 0.000 0.953 32 V HN 0.690 nan 8.190 nan 0.000 0.483 33 N N 4.575 123.232 118.700 -0.072 0.000 2.411 33 N HA -0.022 4.719 4.740 0.002 0.000 0.261 33 N C 0.689 176.131 175.510 -0.112 0.000 1.248 33 N CA 0.480 53.450 53.050 -0.133 0.000 0.885 33 N CB 0.134 38.412 38.487 -0.349 0.000 1.062 33 N HN 0.693 nan 8.380 nan 0.000 0.471 34 E N -0.278 119.873 120.200 -0.082 0.000 3.065 34 E HA -0.192 4.159 4.350 0.002 0.000 0.277 34 E C 0.238 176.821 176.600 -0.027 0.000 1.008 34 E CA 1.312 57.682 56.400 -0.049 0.000 0.864 34 E CB -1.646 28.017 29.700 -0.062 0.000 1.439 34 E HN 0.733 nan 8.360 nan 0.000 0.445 35 G N -0.624 108.153 108.800 -0.039 0.000 3.252 35 G HA2 0.576 4.537 3.960 0.002 0.000 0.181 35 G HA3 0.576 4.537 3.960 0.002 0.000 0.181 35 G C -0.153 174.705 174.900 -0.070 0.000 1.187 35 G CA -0.299 44.775 45.100 -0.042 0.000 0.886 35 G HN 0.107 nan 8.290 nan 0.000 0.615 36 N N -1.439 117.202 118.700 -0.099 0.000 2.530 36 N HA 0.561 5.302 4.740 0.002 0.000 0.283 36 N C -0.867 174.513 175.510 -0.217 0.000 1.238 36 N CA -0.684 52.290 53.050 -0.127 0.000 0.971 36 N CB 2.010 40.441 38.487 -0.095 0.000 1.195 36 N HN 0.215 nan 8.380 nan 0.000 0.583 37 I N 0.963 121.386 120.570 -0.244 0.000 2.321 37 I HA 0.293 4.464 4.170 0.002 0.000 0.291 37 I C -0.204 175.791 176.117 -0.204 0.000 0.998 37 I CA -0.310 60.779 61.300 -0.352 0.000 1.227 37 I CB 0.825 38.544 38.000 -0.468 0.000 1.368 37 I HN 0.241 nan 8.210 nan 0.000 0.466 38 R N 5.284 125.682 120.500 -0.169 0.000 2.387 38 R HA 0.624 4.965 4.340 0.002 0.000 0.314 38 R C -1.138 175.184 176.300 0.035 0.000 0.958 38 R CA -0.730 55.342 56.100 -0.047 0.000 0.846 38 R CB 2.179 32.463 30.300 -0.028 0.000 1.147 38 R HN 0.331 nan 8.270 nan 0.000 0.447 39 V N 2.776 122.711 119.914 0.036 0.000 2.435 39 V HA 0.728 4.849 4.120 0.002 0.000 0.290 39 V C 0.588 176.729 176.094 0.078 0.000 1.030 39 V CA -0.138 62.194 62.300 0.053 0.000 0.881 39 V CB 1.317 33.153 31.823 0.021 0.000 0.983 39 V HN 1.041 nan 8.190 nan 0.000 0.445 40 G N 4.529 113.382 108.800 0.087 0.000 2.662 40 G HA2 -0.138 3.823 3.960 0.002 0.000 0.686 40 G HA3 -0.138 3.823 3.960 0.002 0.000 0.686 40 G C 0.064 175.043 174.900 0.132 0.000 1.271 40 G CA -0.085 45.064 45.100 0.083 0.000 0.816 40 G HN 0.641 nan 8.290 nan 0.000 0.608 41 K N 0.032 120.493 120.400 0.102 0.000 2.217 41 K HA -0.005 4.316 4.320 0.002 0.000 0.202 41 K C 2.256 178.963 176.600 0.180 0.000 1.051 41 K CA 1.571 57.940 56.287 0.137 0.000 0.952 41 K CB 0.056 32.600 32.500 0.073 0.000 0.736 41 K HN 0.653 nan 8.250 nan 0.000 0.453 42 E N 1.068 121.347 120.200 0.132 0.000 2.077 42 E HA -0.166 4.185 4.350 0.002 0.000 0.193 42 E C 1.833 178.525 176.600 0.153 0.000 0.989 42 E CA 1.162 57.636 56.400 0.122 0.000 0.800 42 E CB 0.096 29.847 29.700 0.084 0.000 0.746 42 E HN 0.201 nan 8.360 nan 0.000 0.452 43 K N 0.046 120.547 120.400 0.167 0.000 2.097 43 K HA -0.119 4.202 4.320 0.002 0.000 0.205 43 K C 1.972 178.732 176.600 0.266 0.000 1.050 43 K CA 0.851 57.250 56.287 0.187 0.000 0.938 43 K CB -0.172 32.425 32.500 0.163 0.000 0.718 43 K HN 0.068 nan 8.250 nan 0.000 0.442 44 F N 1.591 121.637 119.950 0.161 0.000 2.146 44 F HA -0.183 4.345 4.527 0.001 0.000 0.298 44 F C 2.228 178.161 175.800 0.222 0.000 1.096 44 F CA 1.291 59.402 58.000 0.186 0.000 1.275 44 F CB -0.149 38.910 39.000 0.098 0.000 1.008 44 F HN -0.029 nan 8.300 nan 0.000 0.480 45 A N 0.161 123.182 122.820 0.335 0.000 1.902 45 A HA -0.094 4.227 4.320 0.002 0.000 0.217 45 A C 2.374 180.047 177.584 0.149 0.000 1.181 45 A CA 1.700 53.873 52.037 0.227 0.000 0.623 45 A CB -1.503 17.605 19.000 0.180 0.000 0.818 45 A HN 0.445 nan 8.150 nan 0.000 0.443 46 A N -1.326 121.584 122.820 0.149 0.000 1.902 46 A HA -0.065 4.256 4.320 0.002 0.000 0.217 46 A C 2.062 179.721 177.584 0.126 0.000 1.181 46 A CA 1.588 53.696 52.037 0.118 0.000 0.623 46 A CB -0.709 18.355 19.000 0.108 0.000 0.818 46 A HN 0.649 nan 8.150 nan 0.000 0.443 47 F N 0.290 120.244 119.950 0.006 0.000 2.134 47 F HA -0.229 4.299 4.527 0.001 0.000 0.299 47 F C 2.477 178.279 175.800 0.004 0.000 1.097 47 F CA 1.780 59.776 58.000 -0.008 0.000 1.264 47 F CB -0.441 38.505 39.000 -0.090 0.000 1.001 47 F HN 0.305 nan 8.300 nan 0.000 0.479 48 C N 0.354 119.708 119.300 0.090 0.000 2.429 48 C HA -0.111 4.350 4.460 0.002 0.000 0.277 48 C C 3.151 178.159 174.990 0.029 0.000 1.262 48 C CA 1.091 60.141 59.018 0.054 0.000 1.733 48 C CB -1.800 25.984 27.740 0.073 0.000 2.010 48 C HN 0.629 nan 8.230 nan 0.000 0.483 49 A N -0.441 122.406 122.820 0.044 0.000 1.933 49 A HA -0.146 4.175 4.320 0.002 0.000 0.218 49 A C 1.137 178.736 177.584 0.026 0.000 1.175 49 A CA 1.500 53.558 52.037 0.035 0.000 0.628 49 A CB -0.879 18.146 19.000 0.042 0.000 0.814 49 A HN 0.795 nan 8.150 nan 0.000 0.444 53 H N 0.701 119.675 119.070 -0.159 0.000 2.403 53 H HA 0.275 4.832 4.556 0.002 0.000 0.298 53 H C 1.925 177.103 175.328 -0.250 0.000 1.059 53 H CA 2.498 58.433 56.048 -0.188 0.000 1.363 53 H CB -0.362 29.271 29.762 -0.214 0.000 1.410 53 H HN 0.479 nan 8.280 nan 0.000 0.528 54 C N -0.137 118.882 119.300 -0.468 0.000 2.504 54 C HA 0.198 4.659 4.460 0.002 0.000 0.279 54 C C -0.314 174.291 174.990 -0.643 0.000 1.358 54 C CA -0.035 58.533 59.018 -0.749 0.000 1.747 54 C CB -0.630 26.417 27.740 -1.154 0.000 2.037 54 C HN 0.438 nan 8.230 nan 0.000 0.503 55 Y N -0.251 120.074 120.300 0.042 0.000 2.553 55 Y HA 0.565 5.116 4.550 0.002 0.000 0.347 55 Y C -0.304 175.635 175.900 0.064 0.000 1.019 55 Y CA -1.234 56.953 58.100 0.144 0.000 1.032 55 Y CB 0.876 39.438 38.460 0.170 0.000 1.284 55 Y HN -0.300 nan 8.280 nan 0.000 0.466 56 K N 1.826 122.369 120.400 0.238 0.000 2.450 56 K HA 0.530 4.851 4.320 0.002 0.000 0.257 56 K C -1.445 175.207 176.600 0.087 0.000 0.953 56 K CA -0.381 55.962 56.287 0.094 0.000 0.844 56 K CB 1.075 33.595 32.500 0.033 0.000 1.103 56 K HN 0.769 nan 8.250 nan 0.000 0.429 57 E N 2.547 122.789 120.200 0.070 0.000 2.367 57 E HA 0.409 4.760 4.350 0.002 0.000 0.273 57 E C -0.990 175.692 176.600 0.136 0.000 0.903 57 E CA -1.028 55.446 56.400 0.123 0.000 0.764 57 E CB 1.926 31.813 29.700 0.312 0.000 1.252 57 E HN 0.439 nan 8.360 nan 0.000 0.446 58 E N 1.752 122.036 120.200 0.139 0.000 2.293 58 E HA 0.392 4.743 4.350 0.002 0.000 0.270 58 E C -1.018 175.662 176.600 0.133 0.000 0.879 58 E CA -0.616 55.871 56.400 0.145 0.000 0.756 58 E CB 2.082 31.813 29.700 0.052 0.000 1.208 58 E HN 0.377 nan 8.360 nan 0.000 0.428 59 L N 1.931 123.223 121.223 0.115 0.000 2.289 59 L HA 0.523 4.864 4.340 0.002 0.000 0.285 59 L C 0.677 177.535 176.870 -0.020 0.000 1.049 59 L CA -0.477 54.360 54.840 -0.005 0.000 0.804 59 L CB 1.192 43.109 42.059 -0.237 0.000 1.195 59 L HN 0.596 nan 8.230 nan 0.000 0.428 60 T N -2.112 112.442 114.554 0.001 0.000 2.831 60 T HA 0.538 4.889 4.350 0.002 0.000 0.287 60 T C -0.738 173.962 174.700 -0.001 0.000 1.070 60 T CA -0.809 61.286 62.100 -0.007 0.000 1.010 60 T CB 2.059 70.929 68.868 0.003 0.000 1.264 60 T HN 0.615 nan 8.240 nan 0.000 0.532 64 I N 5.402 125.832 120.570 -0.233 0.000 2.307 64 I HA 0.460 4.631 4.170 0.002 0.000 0.289 64 I C -0.265 175.773 176.117 -0.132 0.000 1.021 64 I CA -0.247 61.008 61.300 -0.075 0.000 1.224 64 I CB 0.871 38.888 38.000 0.028 0.000 1.376 64 I HN 0.396 nan 8.210 nan 0.000 0.470 65 F N 4.450 124.423 119.950 0.039 0.000 2.459 65 F HA 0.376 4.904 4.527 0.001 0.000 0.346 65 F C 1.159 176.970 175.800 0.020 0.000 1.128 65 F CA -0.245 57.766 58.000 0.018 0.000 1.268 65 F CB 0.609 39.627 39.000 0.031 0.000 1.161 65 F HN 0.454 nan 8.300 nan 0.000 0.583 66 A N 1.978 124.904 122.820 0.176 0.000 2.445 66 A HA 0.425 4.746 4.320 0.002 0.000 0.242 66 A C 0.233 177.973 177.584 0.261 0.000 1.075 66 A CA -0.008 52.122 52.037 0.154 0.000 0.777 66 A CB 0.214 19.297 19.000 0.140 0.000 1.013 66 A HN 0.721 nan 8.150 nan 0.000 0.493 67 T N 1.453 116.162 114.554 0.257 0.000 2.908 67 T HA 0.645 4.996 4.350 0.002 0.000 0.290 67 T C -2.161 172.772 174.700 0.388 0.000 1.034 67 T CA -1.712 60.565 62.100 0.295 0.000 1.010 67 T CB 1.726 70.660 68.868 0.110 0.000 1.068 67 T HN 0.415 nan 8.240 nan 0.000 0.481 68 P HA 0.251 nan 4.420 nan 0.000 0.251 68 P C -0.390 177.054 177.300 0.240 0.000 1.223 68 P CA 0.447 63.640 63.100 0.154 0.000 0.796 68 P CB 0.313 32.008 31.700 -0.010 0.000 1.068 69 D N -0.844 119.713 120.400 0.262 0.000 2.891 69 D HA 0.357 4.998 4.640 0.002 0.000 0.224 69 D C 0.724 177.122 176.300 0.164 0.000 1.321 69 D CA -0.629 53.510 54.000 0.231 0.000 0.929 69 D CB 1.770 42.645 40.800 0.124 0.000 1.551 69 D HN -0.199 nan 8.370 nan 0.000 0.574 70 A N 2.415 125.359 122.820 0.207 0.000 2.076 70 A HA -0.126 4.195 4.320 0.002 0.000 0.220 70 A C 1.658 179.255 177.584 0.021 0.000 1.160 70 A CA 2.160 54.226 52.037 0.048 0.000 0.653 70 A CB -0.592 18.493 19.000 0.142 0.000 0.801 70 A HN 0.632 nan 8.150 nan 0.000 0.455 71 T N -3.138 111.448 114.554 0.053 0.000 3.129 71 T HA 0.258 4.609 4.350 0.002 0.000 0.251 71 T C 0.575 175.301 174.700 0.045 0.000 1.117 71 T CA -0.273 61.848 62.100 0.035 0.000 1.034 71 T CB -0.008 68.882 68.868 0.037 0.000 0.968 71 T HN 0.269 nan 8.240 nan 0.000 0.526 72 R N 0.389 120.925 120.500 0.060 0.000 2.771 72 R HA 0.880 5.221 4.340 0.002 0.000 0.274 72 R C -1.202 175.170 176.300 0.119 0.000 0.987 72 R CA -0.596 55.566 56.100 0.103 0.000 0.908 72 R CB 2.042 32.409 30.300 0.112 0.000 1.213 72 R HN 0.275 nan 8.270 nan 0.000 0.468 73 A N 0.335 123.282 122.820 0.212 0.000 2.609 73 A HA 0.897 5.218 4.320 0.002 0.000 0.291 73 A C -1.723 176.114 177.584 0.422 0.000 1.096 73 A CA -0.260 51.927 52.037 0.250 0.000 0.684 73 A CB 2.155 21.216 19.000 0.102 0.000 1.282 73 A HN 0.804 nan 8.150 nan 0.000 0.412 74 A N -0.495 122.552 122.820 0.378 0.000 2.547 74 A HA 0.985 5.306 4.320 0.002 0.000 0.297 74 A C -0.581 177.274 177.584 0.452 0.000 1.056 74 A CA 0.125 52.325 52.037 0.271 0.000 0.688 74 A CB 1.237 20.306 19.000 0.115 0.000 1.282 74 A HN 2.634 nan 8.150 nan 0.000 0.400 75 A N 0.995 124.031 122.820 0.360 0.000 2.549 75 A HA 0.831 5.152 4.320 0.002 0.000 0.297 75 A C -0.906 176.865 177.584 0.311 0.000 1.061 75 A CA -0.312 51.982 52.037 0.428 0.000 0.690 75 A CB 1.495 20.809 19.000 0.524 0.000 1.287 75 A HN 0.917 nan 8.150 nan 0.000 0.402 76 E N 0.420 120.780 120.200 0.267 0.000 2.266 76 E HA 0.730 5.081 4.350 0.002 0.000 0.268 76 E C -1.692 174.933 176.600 0.041 0.000 0.879 76 E CA -0.529 55.897 56.400 0.044 0.000 0.762 76 E CB 1.729 31.520 29.700 0.152 0.000 1.199 76 E HN 0.781 nan 8.360 nan 0.000 0.422 77 Y N -1.228 119.011 120.300 -0.101 0.000 2.788 77 Y HA 0.491 5.042 4.550 0.002 0.000 0.335 77 Y C -1.142 174.704 175.900 -0.089 0.000 1.287 77 Y CA -1.147 56.866 58.100 -0.144 0.000 1.068 77 Y CB 1.118 39.408 38.460 -0.284 0.000 1.340 77 Y HN 0.168 nan 8.280 nan 0.000 0.449 78 T N 1.958 116.579 114.554 0.112 0.000 2.779 78 T HA 0.577 4.928 4.350 0.002 0.000 0.280 78 T C -1.037 173.737 174.700 0.122 0.000 0.987 78 T CA -0.647 61.491 62.100 0.064 0.000 0.966 78 T CB 1.291 70.181 68.868 0.038 0.000 0.933 78 T HN 0.572 nan 8.240 nan 0.000 0.442 79 V N 5.516 125.493 119.914 0.105 0.000 2.383 79 V HA 0.362 4.483 4.120 0.002 0.000 0.275 79 V C 0.152 176.301 176.094 0.093 0.000 1.036 79 V CA -0.855 61.516 62.300 0.118 0.000 0.889 79 V CB 0.714 32.598 31.823 0.101 0.000 0.985 79 V HN 0.791 nan 8.190 nan 0.000 0.459 80 N N 3.821 122.544 118.700 0.037 0.000 2.392 80 N HA 0.735 5.476 4.740 0.002 0.000 0.283 80 N C -0.023 175.360 175.510 -0.210 0.000 1.003 80 N CA -0.150 52.858 53.050 -0.069 0.000 0.892 80 N CB 2.754 41.217 38.487 -0.041 0.000 1.193 80 N HN 0.841 nan 8.380 nan 0.000 0.487 81 G N 0.047 108.474 108.800 -0.622 0.000 2.645 81 G HA2 0.551 4.512 3.960 0.002 0.000 0.292 81 G HA3 0.551 4.512 3.960 0.002 0.000 0.292 81 G C -1.492 172.926 174.900 -0.803 0.000 1.415 81 G CA -0.318 44.312 45.100 -0.783 0.000 0.785 81 G HN 0.276 nan 8.290 nan 0.000 0.483 82 T N 0.203 114.609 114.554 -0.248 0.000 2.848 82 T HA 0.364 4.715 4.350 0.002 0.000 0.285 82 T C -1.536 173.447 174.700 0.472 0.000 0.995 82 T CA -0.309 61.848 62.100 0.095 0.000 0.970 82 T CB 1.551 70.453 68.868 0.056 0.000 0.976 82 T HN 0.403 nan 8.240 nan 0.000 0.441 83 Y N 4.369 124.935 120.300 0.443 0.000 2.600 83 Y HA 0.342 4.893 4.550 0.002 0.000 0.351 83 Y C 0.682 176.659 175.900 0.130 0.000 1.042 83 Y CA -1.588 56.767 58.100 0.426 0.000 1.333 83 Y CB -0.538 38.185 38.460 0.439 0.000 1.172 83 Y HN 0.638 nan 8.280 nan 0.000 0.517 84 L N 4.050 125.350 121.223 0.128 0.000 2.162 84 L HA 0.235 4.576 4.340 0.002 0.000 0.205 84 L C 0.877 177.565 176.870 -0.304 0.000 1.086 84 L CA 0.769 55.541 54.840 -0.113 0.000 0.778 84 L CB -0.258 41.722 42.059 -0.132 0.000 0.928 84 L HN 0.594 nan 8.230 nan 0.000 0.446 85 A N -0.985 121.569 122.820 -0.443 0.000 2.517 85 A HA 0.521 4.842 4.320 0.002 0.000 0.297 85 A C -0.373 176.948 177.584 -0.438 0.000 1.050 85 A CA -0.507 51.237 52.037 -0.487 0.000 0.694 85 A CB 0.720 19.287 19.000 -0.723 0.000 1.277 85 A HN -0.040 nan 8.150 nan 0.000 0.400 86 T N 2.012 116.375 114.554 -0.319 0.000 2.908 86 T HA 0.165 4.516 4.350 0.002 0.000 0.301 86 T C -0.250 174.497 174.700 0.077 0.000 1.019 86 T CA 0.838 62.861 62.100 -0.130 0.000 1.152 86 T CB 0.078 68.916 68.868 -0.051 0.000 0.966 86 T HN 0.540 nan 8.240 nan 0.000 0.540 87 D N 2.737 123.307 120.400 0.283 0.000 2.317 87 D HA 0.333 4.974 4.640 0.002 0.000 0.234 87 D C 0.317 176.776 176.300 0.265 0.000 1.112 87 D CA -0.256 53.907 54.000 0.272 0.000 0.840 87 D CB 0.515 41.515 40.800 0.334 0.000 1.078 87 D HN 0.717 nan 8.370 nan 0.000 0.486 88 E N 1.697 122.027 120.200 0.216 0.000 2.820 88 E HA 0.336 4.687 4.350 0.002 0.000 0.251 88 E C 1.318 178.009 176.600 0.151 0.000 0.944 88 E CA 0.342 56.836 56.400 0.156 0.000 0.955 88 E CB -0.523 29.250 29.700 0.121 0.000 0.904 88 E HN 0.820 nan 8.360 nan 0.000 0.513 89 G N 1.458 110.340 108.800 0.137 0.000 2.213 89 G HA2 -0.210 3.751 3.960 0.002 0.000 0.236 89 G HA3 -0.210 3.751 3.960 0.002 0.000 0.236 89 G C 0.457 175.454 174.900 0.161 0.000 0.991 89 G CA 0.235 45.411 45.100 0.126 0.000 0.629 89 G HN 0.808 nan 8.290 nan 0.000 0.517 90 L N 0.849 122.206 121.223 0.225 0.000 2.365 90 L HA 0.584 4.925 4.340 0.002 0.000 0.267 90 L C -1.772 175.269 176.870 0.285 0.000 1.033 90 L CA -2.485 52.535 54.840 0.299 0.000 0.802 90 L CB 0.925 43.251 42.059 0.444 0.000 1.267 90 L HN -0.131 nan 8.230 nan 0.000 0.457 91 P HA 0.001 nan 4.420 nan 0.000 0.269 91 P C -1.093 176.364 177.300 0.261 0.000 1.217 91 P CA -0.394 62.828 63.100 0.203 0.000 0.783 91 P CB 0.234 31.998 31.700 0.107 0.000 0.898 92 E N 0.990 121.254 120.200 0.107 0.000 2.414 92 E HA 0.313 4.664 4.350 0.002 0.000 0.263 92 E C -0.631 175.890 176.600 -0.132 0.000 1.000 92 E CA -0.814 55.580 56.400 -0.011 0.000 0.914 92 E CB 0.348 30.032 29.700 -0.027 0.000 0.948 92 E HN 0.379 nan 8.360 nan 0.000 0.444 93 A N 3.986 126.538 122.820 -0.447 0.000 2.366 93 A HA 0.319 4.640 4.320 0.002 0.000 0.272 93 A C 0.227 177.622 177.584 -0.314 0.000 1.135 93 A CA -0.646 50.928 52.037 -0.771 0.000 0.804 93 A CB 0.149 18.458 19.000 -1.152 0.000 1.064 93 A HN 0.851 nan 8.150 nan 0.000 0.499 94 R N 1.614 122.008 120.500 -0.177 0.000 2.569 94 R HA 0.244 4.585 4.340 0.002 0.000 0.429 94 R C -0.690 175.596 176.300 -0.024 0.000 0.994 94 R CA -0.550 55.501 56.100 -0.082 0.000 1.089 94 R CB 0.150 30.421 30.300 -0.048 0.000 1.420 94 R HN 0.489 nan 8.270 nan 0.000 0.615 95 Q N -0.550 119.245 119.800 -0.009 0.000 2.502 95 Q HA -0.183 4.158 4.340 0.002 0.000 0.273 95 Q C -0.935 175.127 176.000 0.104 0.000 1.127 95 Q CA 1.111 56.943 55.803 0.049 0.000 0.952 95 Q CB -2.221 26.523 28.738 0.009 0.000 1.333 95 Q HN 0.656 nan 8.270 nan 0.000 0.494 96 Q N 0.475 120.378 119.800 0.170 0.000 2.361 96 Q HA 0.356 4.697 4.340 0.002 0.000 0.276 96 Q C 0.319 176.457 176.000 0.229 0.000 1.022 96 Q CA 0.375 56.289 55.803 0.185 0.000 0.898 96 Q CB 0.799 29.662 28.738 0.207 0.000 1.246 96 Q HN 0.261 nan 8.270 nan 0.000 0.410 97 S N 1.994 117.773 115.700 0.132 0.000 2.499 97 S HA 0.609 5.080 4.470 0.002 0.000 0.279 97 S C -1.392 173.285 174.600 0.129 0.000 1.219 97 S CA -0.605 57.631 58.200 0.061 0.000 1.062 97 S CB 0.127 63.335 63.200 0.013 0.000 0.978 97 S HN 0.477 nan 8.310 nan 0.000 0.489 98 Y N 1.422 121.776 120.300 0.091 0.000 2.581 98 Y HA 0.788 5.339 4.550 0.001 0.000 0.345 98 Y C -0.794 175.161 175.900 0.092 0.000 1.036 98 Y CA -1.305 56.846 58.100 0.084 0.000 1.042 98 Y CB 1.294 39.833 38.460 0.132 0.000 1.289 98 Y HN 0.609 nan 8.280 nan 0.000 0.471 99 K N 2.350 122.907 120.400 0.263 0.000 2.581 99 K HA 0.675 4.996 4.320 0.002 0.000 0.249 99 K C -2.655 174.057 176.600 0.187 0.000 0.966 99 K CA -0.627 55.759 56.287 0.164 0.000 0.811 99 K CB 1.989 34.532 32.500 0.072 0.000 1.223 99 K HN 0.828 nan 8.250 nan 0.000 0.438 100 L N 5.374 126.700 121.223 0.173 0.000 2.455 100 L HA 0.640 4.981 4.340 0.002 0.000 0.264 100 L C -2.704 174.203 176.870 0.061 0.000 0.968 100 L CA -1.600 53.321 54.840 0.135 0.000 0.827 100 L CB 2.182 44.341 42.059 0.167 0.000 1.317 100 L HN 0.501 nan 8.230 nan 0.000 0.407 101 P HA 0.549 nan 4.420 nan 0.000 0.275 101 P C -1.517 175.752 177.300 -0.053 0.000 1.228 101 P CA -0.311 62.775 63.100 -0.023 0.000 0.786 101 P CB 1.467 33.162 31.700 -0.009 0.000 0.927 102 A N 1.403 124.085 122.820 -0.229 0.000 2.594 102 A HA 0.881 5.202 4.320 0.002 0.000 0.291 102 A C -0.763 176.426 177.584 -0.659 0.000 1.105 102 A CA -0.363 51.471 52.037 -0.339 0.000 0.694 102 A CB 1.705 20.502 19.000 -0.338 0.000 1.291 102 A HN 0.648 nan 8.150 nan 0.000 0.410 103 G N -0.548 107.996 108.800 -0.428 0.000 2.718 103 G HA2 0.628 4.589 3.960 0.002 0.000 0.295 103 G HA3 0.628 4.589 3.960 0.002 0.000 0.295 103 G C -1.225 173.597 174.900 -0.130 0.000 1.421 103 G CA -0.211 44.682 45.100 -0.346 0.000 0.902 103 G HN 1.076 nan 8.290 nan 0.000 0.501 104 S N -0.575 115.047 115.700 -0.129 0.000 2.541 104 S HA 0.776 5.247 4.470 0.002 0.000 0.280 104 S C -1.522 172.718 174.600 -0.600 0.000 1.112 104 S CA -0.433 57.626 58.200 -0.235 0.000 0.925 104 S CB 1.384 64.621 63.200 0.061 0.000 1.067 104 S HN 0.436 nan 8.310 nan 0.000 0.479 105 F N 1.658 121.362 119.950 -0.410 0.000 2.532 105 F HA 0.769 5.297 4.527 0.001 0.000 0.321 105 F C -0.688 174.772 175.800 -0.566 0.000 1.089 105 F CA -0.792 57.041 58.000 -0.278 0.000 0.926 105 F CB 1.317 40.241 39.000 -0.126 0.000 1.168 105 F HN 0.454 nan 8.300 nan 0.000 0.459 106 F N 0.347 120.380 119.950 0.138 0.000 2.599 106 F HA 0.465 4.993 4.527 0.001 0.000 0.311 106 F C -0.775 175.024 175.800 -0.002 0.000 1.076 106 F CA -1.096 56.904 58.000 -0.001 0.000 0.937 106 F CB 1.602 40.549 39.000 -0.088 0.000 1.282 106 F HN 0.243 nan 8.300 nan 0.000 0.460 107 D N 2.071 122.566 120.400 0.158 0.000 2.185 107 D HA 0.717 5.358 4.640 0.002 0.000 0.247 107 D C -0.911 175.415 176.300 0.044 0.000 1.027 107 D CA -0.178 53.868 54.000 0.076 0.000 0.861 107 D CB 2.205 43.023 40.800 0.031 0.000 1.202 107 D HN 0.240 nan 8.370 nan 0.000 0.453 108 L N 0.924 122.155 121.223 0.013 0.000 2.371 108 L HA 0.562 4.903 4.340 0.002 0.000 0.262 108 L C -0.163 176.696 176.870 -0.017 0.000 1.006 108 L CA -0.786 54.037 54.840 -0.028 0.000 0.818 108 L CB 2.301 44.322 42.059 -0.063 0.000 1.354 108 L HN 0.126 nan 8.230 nan 0.000 0.415 109 R N 1.218 121.702 120.500 -0.027 0.000 2.502 109 R HA 0.324 4.665 4.340 0.002 0.000 0.298 109 R C -1.183 175.103 176.300 -0.023 0.000 1.018 109 R CA -0.420 55.670 56.100 -0.017 0.000 0.899 109 R CB 0.983 31.276 30.300 -0.012 0.000 1.181 109 R HN 0.732 nan 8.270 nan 0.000 0.444 110 D N 3.572 123.964 120.400 -0.015 0.000 2.708 110 D HA -0.195 4.446 4.640 0.002 0.000 0.236 110 D C 0.770 177.052 176.300 -0.030 0.000 1.146 110 D CA 2.059 56.050 54.000 -0.015 0.000 0.662 110 D CB -0.926 39.867 40.800 -0.013 0.000 1.059 110 D HN 1.084 nan 8.370 nan 0.000 0.428 111 G N -1.604 107.170 108.800 -0.043 0.000 2.199 111 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 111 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 111 G C 0.303 175.151 174.900 -0.088 0.000 0.982 111 G CA 0.408 45.469 45.100 -0.065 0.000 0.632 111 G HN 0.488 nan 8.290 nan 0.000 0.529 112 L N 0.924 122.098 121.223 -0.081 0.000 2.325 112 L HA 0.600 4.941 4.340 0.002 0.000 0.278 112 L C 0.817 177.618 176.870 -0.115 0.000 1.023 112 L CA -1.204 53.576 54.840 -0.100 0.000 0.811 112 L CB 1.663 43.677 42.059 -0.075 0.000 1.249 112 L HN 0.027 nan 8.230 nan 0.000 0.431 113 I N 1.871 122.342 120.570 -0.166 0.000 2.517 113 I HA -0.004 4.167 4.170 0.002 0.000 0.285 113 I C 1.227 177.281 176.117 -0.105 0.000 1.106 113 I CA 0.251 61.454 61.300 -0.162 0.000 1.402 113 I CB 1.207 39.042 38.000 -0.276 0.000 1.399 113 I HN 0.767 nan 8.210 nan 0.000 0.535 114 T N 2.840 117.365 114.554 -0.047 0.000 3.001 114 T HA 0.188 4.539 4.350 0.002 0.000 0.251 114 T C 0.597 175.302 174.700 0.008 0.000 1.040 114 T CA -0.265 61.821 62.100 -0.023 0.000 0.985 114 T CB 0.280 69.144 68.868 -0.007 0.000 1.011 114 T HN 0.610 nan 8.240 nan 0.000 0.509 115 R N 0.140 120.651 120.500 0.019 0.000 2.536 115 R HA 0.607 4.948 4.340 0.002 0.000 0.269 115 R C -2.528 173.780 176.300 0.014 0.000 1.113 115 R CA -0.629 55.494 56.100 0.038 0.000 0.948 115 R CB 2.507 32.813 30.300 0.009 0.000 1.237 115 R HN 0.100 nan 8.270 nan 0.000 0.441 116 V N 3.674 123.586 119.914 -0.003 0.000 2.483 116 V HA 0.591 4.712 4.120 0.002 0.000 0.297 116 V C -1.333 174.692 176.094 -0.115 0.000 1.027 116 V CA -0.090 62.112 62.300 -0.163 0.000 0.855 116 V CB 2.214 33.954 31.823 -0.138 0.000 0.995 116 V HN 0.874 nan 8.190 nan 0.000 0.424 117 T N 5.073 119.436 114.554 -0.318 0.000 2.815 117 T HA 0.457 4.808 4.350 0.002 0.000 0.289 117 T C -0.291 174.179 174.700 -0.383 0.000 1.000 117 T CA -0.222 61.687 62.100 -0.320 0.000 0.958 117 T CB 1.206 69.814 68.868 -0.434 0.000 0.944 117 T HN 0.741 nan 8.240 nan 0.000 0.442 118 T N 3.850 118.252 114.554 -0.254 0.000 2.794 118 T HA 0.555 4.906 4.350 0.002 0.000 0.280 118 T C -1.073 173.533 174.700 -0.157 0.000 0.987 118 T CA -0.422 61.611 62.100 -0.111 0.000 0.993 118 T CB 0.418 69.372 68.868 0.143 0.000 0.939 118 T HN 0.354 nan 8.240 nan 0.000 0.449 119 Y N 2.807 123.152 120.300 0.076 0.000 2.429 119 Y HA 0.658 5.209 4.550 0.002 0.000 0.342 119 Y C -0.195 175.750 175.900 0.075 0.000 1.004 119 Y CA -1.306 56.794 58.100 0.000 0.000 1.075 119 Y CB 1.403 39.877 38.460 0.023 0.000 1.214 119 Y HN 0.749 nan 8.280 nan 0.000 0.455 120 Y N -0.774 119.615 120.300 0.149 0.000 2.702 120 Y HA 0.378 4.929 4.550 0.001 0.000 0.336 120 Y C -1.540 174.391 175.900 0.050 0.000 1.203 120 Y CA -1.572 56.555 58.100 0.045 0.000 1.072 120 Y CB 1.059 39.512 38.460 -0.012 0.000 1.327 120 Y HN 0.498 nan 8.280 nan 0.000 0.456 121 N N 2.476 121.288 118.700 0.186 0.000 2.521 121 N HA 0.082 4.823 4.740 0.002 0.000 0.236 121 N C 0.331 175.974 175.510 0.223 0.000 1.067 121 N CA -0.183 52.932 53.050 0.108 0.000 0.939 121 N CB 1.263 39.806 38.487 0.092 0.000 1.201 121 N HN 0.938 nan 8.380 nan 0.000 0.511 122 L N 4.288 125.578 121.223 0.112 0.000 2.046 122 L HA -0.160 4.181 4.340 0.002 0.000 0.208 122 L C 2.235 179.256 176.870 0.253 0.000 1.077 122 L CA 1.986 56.970 54.840 0.240 0.000 0.747 122 L CB -0.860 41.255 42.059 0.093 0.000 0.896 122 L HN 0.653 nan 8.230 nan 0.000 0.432 123 S N -1.643 114.144 115.700 0.145 0.000 2.382 123 S HA -0.189 4.282 4.470 0.002 0.000 0.228 123 S C 1.745 176.412 174.600 0.112 0.000 1.027 123 S CA 1.118 59.386 58.200 0.113 0.000 0.991 123 S CB -0.801 62.438 63.200 0.064 0.000 0.823 123 S HN 0.500 nan 8.310 nan 0.000 0.469 124 D N 0.697 121.175 120.400 0.130 0.000 2.117 124 D HA -0.077 4.564 4.640 0.002 0.000 0.197 124 D C 1.341 177.716 176.300 0.124 0.000 0.987 124 D CA 1.122 55.189 54.000 0.112 0.000 0.829 124 D CB -0.519 40.352 40.800 0.117 0.000 0.961 124 D HN 0.671 nan 8.370 nan 0.000 0.460 125 W N 1.562 122.866 121.300 0.008 0.000 2.355 125 W HA -0.100 4.560 4.660 0.001 0.000 0.309 125 W C 2.101 178.570 176.519 -0.082 0.000 1.206 125 W CA 1.139 58.438 57.345 -0.077 0.000 1.284 125 W CB -0.459 28.909 29.460 -0.154 0.000 1.145 125 W HN -0.128 nan 8.180 nan 0.000 0.502 126 I N 0.969 121.555 120.570 0.027 0.000 2.264 126 I HA -0.371 3.800 4.170 0.002 0.000 0.248 126 I C 2.317 178.304 176.117 -0.217 0.000 1.111 126 I CA 1.697 62.901 61.300 -0.159 0.000 1.382 126 I CB -0.600 37.444 38.000 0.074 0.000 1.060 126 I HN 0.008 nan 8.210 nan 0.000 0.418 127 K N 0.298 120.630 120.400 -0.114 0.000 2.148 127 K HA -0.180 4.141 4.320 0.002 0.000 0.204 127 K C 2.089 178.607 176.600 -0.136 0.000 1.050 127 K CA 1.129 57.362 56.287 -0.090 0.000 0.942 127 K CB -0.111 32.370 32.500 -0.032 0.000 0.724 127 K HN 0.464 nan 8.250 nan 0.000 0.446 128 Q N 0.237 119.911 119.800 -0.210 0.000 2.187 128 Q HA -0.076 4.265 4.340 0.002 0.000 0.199 128 Q C 2.029 177.884 176.000 -0.242 0.000 0.957 128 Q CA 1.346 57.035 55.803 -0.190 0.000 0.857 128 Q CB 0.225 28.870 28.738 -0.154 0.000 0.929 128 Q HN 0.280 nan 8.270 nan 0.000 0.453 129 V N -3.216 116.427 119.914 -0.451 0.000 3.650 129 V HA 0.188 4.309 4.120 0.002 0.000 0.271 129 V C 0.617 176.603 176.094 -0.180 0.000 1.281 129 V CA -0.273 61.811 62.300 -0.360 0.000 1.120 129 V CB 0.694 32.098 31.823 -0.698 0.000 0.856 129 V HN -0.076 nan 8.190 nan 0.000 0.443 130 S N 1.390 116.988 115.700 -0.169 0.000 2.562 130 S HA 0.876 5.347 4.470 0.002 0.000 0.275 130 S C 0.091 174.662 174.600 -0.049 0.000 1.281 130 S CA 0.404 58.556 58.200 -0.081 0.000 1.045 130 S CB 1.349 64.509 63.200 -0.067 0.000 0.962 130 S HN 1.321 nan 8.310 nan 0.000 0.503 131 A N 0.000 122.805 122.820 -0.024 0.000 2.254 131 A HA 0.000 4.321 4.320 0.002 0.000 0.244 131 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 131 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486