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 3kxr_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLLFAQLSPE DLIEWSDYLP ESFTDRALAQ XGERQRQRFE LYDQYSENEI DATA SEQUENCE GRYTDHQXLV LSDKATVAQA QRFFRRIELD CNDNLFIVDE ADKYLGTVRR DATA SEQUENCE YDIFKHEPHE PLISLLSEDS RALTANTTLL DAAEAIEHSR EIELPVIDDA DATA SEQUENCE GELIGRVTLR AATALVREHY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.296 176.300 -0.007 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 7 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 8 L N 0.050 121.271 121.223 -0.002 0.000 2.399 8 L HA 0.667 5.009 4.340 0.002 0.000 0.265 8 L C 1.684 178.529 176.870 -0.041 0.000 1.089 8 L CA -0.386 54.452 54.840 -0.003 0.000 0.802 8 L CB 1.809 43.890 42.059 0.037 0.000 1.180 8 L HN 0.385 nan 8.230 nan 0.000 0.454 9 L N 1.288 122.440 121.223 -0.119 0.000 2.049 9 L HA 0.010 4.352 4.340 0.002 0.000 0.203 9 L C 1.736 178.445 176.870 -0.269 0.000 1.074 9 L CA 1.758 56.433 54.840 -0.275 0.000 0.749 9 L CB -0.437 41.279 42.059 -0.572 0.000 0.907 9 L HN 0.556 nan 8.230 nan 0.000 0.439 10 F N 0.153 120.086 119.950 -0.030 0.000 2.325 10 F HA 0.043 4.571 4.527 0.002 0.000 0.299 10 F C 2.461 178.241 175.800 -0.033 0.000 1.090 10 F CA 0.817 58.782 58.000 -0.057 0.000 1.392 10 F CB -1.224 37.701 39.000 -0.125 0.000 1.053 10 F HN 0.182 nan 8.300 nan 0.000 0.521 11 A N -0.627 122.260 122.820 0.111 0.000 2.172 11 A HA -0.161 4.160 4.320 0.002 0.000 0.216 11 A C 2.021 179.621 177.584 0.026 0.000 1.154 11 A CA 1.176 53.247 52.037 0.057 0.000 0.701 11 A CB -0.568 18.456 19.000 0.040 0.000 0.789 11 A HN 0.478 nan 8.150 nan 0.000 0.465 12 Q N -1.224 118.582 119.800 0.009 0.000 2.319 12 Q HA 0.354 4.696 4.340 0.002 0.000 0.209 12 Q C -0.540 175.458 176.000 -0.004 0.000 0.884 12 Q CA -0.026 55.772 55.803 -0.008 0.000 0.938 12 Q CB 0.407 29.127 28.738 -0.029 0.000 1.098 12 Q HN 0.524 nan 8.270 nan 0.000 0.517 13 L N 1.502 122.741 121.223 0.026 0.000 2.333 13 L HA 0.348 4.690 4.340 0.002 0.000 0.280 13 L C 0.036 176.931 176.870 0.042 0.000 1.004 13 L CA -0.696 54.167 54.840 0.038 0.000 0.820 13 L CB 1.794 43.923 42.059 0.116 0.000 1.247 13 L HN 0.064 nan 8.230 nan 0.000 0.416 14 S N 2.820 118.526 115.700 0.009 0.000 2.617 14 S HA 0.367 4.838 4.470 0.002 0.000 0.269 14 S C -1.825 172.792 174.600 0.027 0.000 1.292 14 S CA -1.165 57.036 58.200 0.002 0.000 1.010 14 S CB 1.139 64.319 63.200 -0.033 0.000 0.944 14 S HN 0.443 nan 8.310 nan 0.000 0.536 15 P HA -0.083 nan 4.420 nan 0.000 0.219 15 P C 0.798 178.127 177.300 0.049 0.000 1.146 15 P CA 1.211 64.375 63.100 0.108 0.000 0.808 15 P CB -0.039 31.720 31.700 0.098 0.000 0.779 16 E N -0.144 119.968 120.200 -0.147 0.000 2.106 16 E HA -0.151 4.201 4.350 0.002 0.000 0.192 16 E C 1.763 178.348 176.600 -0.026 0.000 0.984 16 E CA 1.131 57.411 56.400 -0.200 0.000 0.806 16 E CB -0.795 28.771 29.700 -0.223 0.000 0.750 16 E HN 0.264 nan 8.360 nan 0.000 0.458 17 D N 0.425 120.809 120.400 -0.028 0.000 2.104 17 D HA -0.157 4.484 4.640 0.002 0.000 0.194 17 D C 1.997 178.343 176.300 0.077 0.000 0.994 17 D CA 0.864 54.826 54.000 -0.064 0.000 0.830 17 D CB -0.274 40.462 40.800 -0.108 0.000 0.959 17 D HN 0.176 nan 8.370 nan 0.000 0.452 18 L N 0.528 121.868 121.223 0.196 0.000 2.042 18 L HA -0.164 4.177 4.340 0.002 0.000 0.210 18 L C 2.497 179.592 176.870 0.374 0.000 1.076 18 L CA 0.637 55.690 54.840 0.355 0.000 0.749 18 L CB -0.295 42.011 42.059 0.411 0.000 0.893 18 L HN 0.057 nan 8.230 nan 0.000 0.432 19 I N 0.005 120.739 120.570 0.273 0.000 2.179 19 I HA -0.292 3.879 4.170 0.002 0.000 0.242 19 I C 2.578 178.800 176.117 0.174 0.000 1.088 19 I CA 1.566 62.951 61.300 0.142 0.000 1.357 19 I CB -0.944 37.069 38.000 0.021 0.000 1.051 19 I HN 0.461 nan 8.210 nan 0.000 0.409 20 E N -0.318 119.994 120.200 0.187 0.000 2.153 20 E HA -0.247 4.104 4.350 0.002 0.000 0.194 20 E C 1.187 178.056 176.600 0.449 0.000 0.988 20 E CA 1.131 57.669 56.400 0.229 0.000 0.811 20 E CB 0.040 29.821 29.700 0.134 0.000 0.746 20 E HN 0.431 nan 8.360 nan 0.000 0.466 21 W N 1.174 122.566 121.300 0.154 0.000 3.151 21 W HA 0.179 4.841 4.660 0.003 0.000 0.424 21 W C 1.821 178.397 176.519 0.096 0.000 1.012 21 W CA 0.047 57.516 57.345 0.208 0.000 2.018 21 W CB -0.076 29.509 29.460 0.209 0.000 1.087 21 W HN 0.092 nan 8.180 nan 0.000 0.740 22 S N -1.424 114.400 115.700 0.207 0.000 2.423 22 S HA -0.167 4.305 4.470 0.002 0.000 0.231 22 S C 1.248 175.800 174.600 -0.081 0.000 1.014 22 S CA 1.461 59.722 58.200 0.101 0.000 0.965 22 S CB -0.089 63.172 63.200 0.101 0.000 0.785 22 S HN 0.077 nan 8.310 nan 0.000 0.495 23 D N 0.280 120.478 120.400 -0.336 0.000 2.348 23 D HA 0.034 4.676 4.640 0.002 0.000 0.216 23 D C 0.610 176.545 176.300 -0.608 0.000 0.970 23 D CA 0.865 54.522 54.000 -0.572 0.000 0.889 23 D CB -0.121 40.154 40.800 -0.875 0.000 0.912 23 D HN 0.631 nan 8.370 nan 0.000 0.524 24 Y N -0.577 119.645 120.300 -0.130 0.000 2.452 24 Y HA 0.310 4.861 4.550 0.002 0.000 0.262 24 Y C 0.851 176.612 175.900 -0.231 0.000 1.089 24 Y CA -0.384 57.557 58.100 -0.265 0.000 1.262 24 Y CB 0.428 38.544 38.460 -0.575 0.000 1.236 24 Y HN -0.215 nan 8.280 nan 0.000 0.512 25 L N 3.237 124.457 121.223 -0.006 0.000 2.312 25 L HA 0.403 4.745 4.340 0.002 0.000 0.281 25 L C -2.213 174.684 176.870 0.044 0.000 1.070 25 L CA -2.071 52.752 54.840 -0.028 0.000 0.805 25 L CB 0.689 42.795 42.059 0.079 0.000 1.174 25 L HN -0.147 nan 8.230 nan 0.000 0.434 26 P HA 0.006 nan 4.420 nan 0.000 0.267 26 P C 0.604 177.999 177.300 0.158 0.000 1.200 26 P CA -0.124 63.035 63.100 0.098 0.000 0.772 26 P CB 0.719 32.488 31.700 0.115 0.000 0.855 27 E N 0.675 120.942 120.200 0.111 0.000 2.153 27 E HA -0.175 4.176 4.350 0.002 0.000 0.194 27 E C 2.101 178.763 176.600 0.104 0.000 0.988 27 E CA 1.685 58.148 56.400 0.105 0.000 0.811 27 E CB -0.934 28.806 29.700 0.067 0.000 0.746 27 E HN 0.769 nan 8.360 nan 0.000 0.466 28 S N -0.050 115.713 115.700 0.105 0.000 2.383 28 S HA -0.210 4.262 4.470 0.002 0.000 0.229 28 S C 1.896 176.563 174.600 0.112 0.000 1.030 28 S CA 1.518 59.768 58.200 0.083 0.000 1.002 28 S CB -0.676 62.575 63.200 0.084 0.000 0.829 28 S HN 0.533 nan 8.310 nan 0.000 0.467 29 F N 2.548 122.535 119.950 0.061 0.000 2.163 29 F HA -0.009 4.520 4.527 0.002 0.000 0.297 29 F C 2.517 178.374 175.800 0.095 0.000 1.094 29 F CA 1.720 59.795 58.000 0.126 0.000 1.290 29 F CB -0.742 38.358 39.000 0.167 0.000 1.017 29 F HN 0.163 nan 8.300 nan 0.000 0.483 30 T N 0.284 115.029 114.554 0.319 0.000 2.684 30 T HA -0.197 4.154 4.350 0.002 0.000 0.267 30 T C 1.375 176.004 174.700 -0.118 0.000 1.036 30 T CA 1.760 63.943 62.100 0.140 0.000 1.148 30 T CB -0.431 68.525 68.868 0.147 0.000 0.863 30 T HN 0.267 nan 8.240 nan 0.000 0.436 31 D N 0.834 121.170 120.400 -0.107 0.000 2.144 31 D HA -0.045 4.596 4.640 0.002 0.000 0.199 31 D C 2.369 178.506 176.300 -0.272 0.000 0.984 31 D CA 0.924 54.819 54.000 -0.175 0.000 0.834 31 D CB -0.229 40.507 40.800 -0.107 0.000 0.955 31 D HN 0.334 nan 8.370 nan 0.000 0.465 32 R N 0.505 120.795 120.500 -0.350 0.000 2.092 32 R HA 0.045 4.386 4.340 0.002 0.000 0.231 32 R C 2.289 178.070 176.300 -0.865 0.000 1.119 32 R CA 1.000 56.752 56.100 -0.580 0.000 0.970 32 R CB -0.198 29.715 30.300 -0.646 0.000 0.864 32 R HN 0.094 nan 8.270 nan 0.000 0.440 33 A N 1.379 123.730 122.820 -0.782 0.000 1.908 33 A HA -0.145 4.176 4.320 0.002 0.000 0.218 33 A C 2.166 179.554 177.584 -0.326 0.000 1.181 33 A CA 1.190 52.925 52.037 -0.503 0.000 0.627 33 A CB -0.547 18.393 19.000 -0.101 0.000 0.818 33 A HN 0.172 nan 8.150 nan 0.000 0.445 34 L N -0.899 120.129 121.223 -0.325 0.000 2.046 34 L HA -0.184 4.158 4.340 0.002 0.000 0.208 34 L C 3.078 179.810 176.870 -0.229 0.000 1.077 34 L CA 1.049 55.715 54.840 -0.290 0.000 0.747 34 L CB -0.542 41.299 42.059 -0.364 0.000 0.896 34 L HN 0.443 nan 8.230 nan 0.000 0.432 35 A N -0.996 121.670 122.820 -0.256 0.000 2.019 35 A HA -0.160 4.161 4.320 0.002 0.000 0.219 35 A C 1.505 178.970 177.584 -0.198 0.000 1.164 35 A CA 1.007 52.918 52.037 -0.210 0.000 0.644 35 A CB -0.300 18.567 19.000 -0.221 0.000 0.805 35 A HN 0.423 nan 8.150 nan 0.000 0.449 39 E N 0.327 120.530 120.200 0.006 0.000 2.118 39 E HA -0.098 4.253 4.350 0.002 0.000 0.195 39 E C 2.314 178.939 176.600 0.041 0.000 0.992 39 E CA 1.646 58.054 56.400 0.014 0.000 0.804 39 E CB 0.007 29.713 29.700 0.010 0.000 0.741 39 E HN 0.481 nan 8.360 nan 0.000 0.458 40 R N -0.228 120.302 120.500 0.049 0.000 2.081 40 R HA -0.133 4.208 4.340 0.002 0.000 0.235 40 R C 2.488 178.835 176.300 0.078 0.000 1.131 40 R CA 1.812 57.957 56.100 0.075 0.000 0.960 40 R CB -0.200 30.138 30.300 0.065 0.000 0.856 40 R HN 0.423 nan 8.270 nan 0.000 0.436 41 Q N -0.330 119.501 119.800 0.052 0.000 2.123 41 Q HA -0.094 4.247 4.340 0.002 0.000 0.199 41 Q C 2.139 178.185 176.000 0.076 0.000 0.966 41 Q CA 1.016 56.848 55.803 0.048 0.000 0.845 41 Q CB -0.053 28.699 28.738 0.024 0.000 0.907 41 Q HN 0.266 nan 8.270 nan 0.000 0.439 42 R N 0.641 121.175 120.500 0.056 0.000 2.105 42 R HA -0.172 4.169 4.340 0.002 0.000 0.239 42 R C 2.227 178.626 176.300 0.164 0.000 1.135 42 R CA 1.408 57.552 56.100 0.074 0.000 0.967 42 R CB -0.066 30.243 30.300 0.016 0.000 0.861 42 R HN 0.369 nan 8.270 nan 0.000 0.442 43 Q N -0.335 119.556 119.800 0.152 0.000 2.079 43 Q HA -0.161 4.181 4.340 0.002 0.000 0.200 43 Q C 2.143 178.287 176.000 0.240 0.000 0.974 43 Q CA 1.272 57.206 55.803 0.220 0.000 0.840 43 Q CB -0.082 28.821 28.738 0.275 0.000 0.898 43 Q HN 0.211 nan 8.270 nan 0.000 0.430 44 R N -0.007 120.599 120.500 0.177 0.000 2.081 44 R HA -0.163 4.178 4.340 0.002 0.000 0.235 44 R C 1.991 178.373 176.300 0.137 0.000 1.131 44 R CA 1.281 57.457 56.100 0.127 0.000 0.960 44 R CB -0.250 30.066 30.300 0.027 0.000 0.856 44 R HN 0.244 nan 8.270 nan 0.000 0.436 45 F N 1.618 121.572 119.950 0.007 0.000 2.102 45 F HA -0.180 4.348 4.527 0.002 0.000 0.298 45 F C 2.002 177.856 175.800 0.089 0.000 1.105 45 F CA 1.497 59.508 58.000 0.018 0.000 1.239 45 F CB 0.042 39.045 39.000 0.006 0.000 0.991 45 F HN 0.014 nan 8.300 nan 0.000 0.474 46 E N 0.757 121.126 120.200 0.282 0.000 2.110 46 E HA -0.188 4.163 4.350 0.002 0.000 0.193 46 E C 2.382 179.020 176.600 0.065 0.000 0.988 46 E CA 1.321 57.820 56.400 0.163 0.000 0.804 46 E CB -0.655 29.165 29.700 0.199 0.000 0.745 46 E HN 0.491 nan 8.360 nan 0.000 0.458 47 L N -0.632 120.680 121.223 0.148 0.000 2.027 47 L HA -0.153 4.189 4.340 0.002 0.000 0.206 47 L C 2.467 179.399 176.870 0.105 0.000 1.074 47 L CA 1.100 56.049 54.840 0.181 0.000 0.745 47 L CB -0.515 41.655 42.059 0.185 0.000 0.898 47 L HN 0.119 nan 8.230 nan 0.000 0.433 48 Y N -0.174 120.039 120.300 -0.145 0.000 2.274 48 Y HA -0.302 4.250 4.550 0.003 0.000 0.290 48 Y C 2.401 178.141 175.900 -0.266 0.000 1.145 48 Y CA 1.348 59.322 58.100 -0.211 0.000 1.203 48 Y CB -0.064 38.252 38.460 -0.239 0.000 0.984 48 Y HN 0.241 nan 8.280 nan 0.000 0.533 49 D N -0.392 119.869 120.400 -0.231 0.000 2.224 49 D HA -0.168 4.474 4.640 0.002 0.000 0.205 49 D C 2.002 178.172 176.300 -0.218 0.000 0.965 49 D CA 1.051 54.871 54.000 -0.300 0.000 0.852 49 D CB 0.025 40.566 40.800 -0.432 0.000 0.947 49 D HN 0.368 nan 8.370 nan 0.000 0.494 50 Q N -1.670 117.978 119.800 -0.253 0.000 2.297 50 Q HA 0.017 4.358 4.340 0.002 0.000 0.203 50 Q C -0.361 175.307 176.000 -0.553 0.000 0.931 50 Q CA 0.239 55.779 55.803 -0.438 0.000 0.885 50 Q CB 0.373 28.736 28.738 -0.625 0.000 0.991 50 Q HN 0.270 nan 8.270 nan 0.000 0.498 51 Y N 0.595 120.820 120.300 -0.125 0.000 2.393 51 Y HA 0.295 4.846 4.550 0.002 0.000 0.341 51 Y C 0.310 176.095 175.900 -0.190 0.000 0.988 51 Y CA -1.075 56.938 58.100 -0.144 0.000 1.078 51 Y CB 1.801 40.163 38.460 -0.162 0.000 1.203 51 Y HN 0.034 nan 8.280 nan 0.000 0.453 52 S N 0.436 116.148 115.700 0.020 0.000 2.661 52 S HA 0.070 4.541 4.470 0.002 0.000 0.265 52 S C 1.052 175.617 174.600 -0.060 0.000 1.225 52 S CA -0.273 57.905 58.200 -0.037 0.000 0.986 52 S CB 0.815 64.011 63.200 -0.007 0.000 1.008 52 S HN 0.871 nan 8.310 nan 0.000 0.565 53 E N 0.036 120.211 120.200 -0.042 0.000 2.268 53 E HA -0.190 4.161 4.350 0.002 0.000 0.195 53 E C 0.825 177.468 176.600 0.072 0.000 0.995 53 E CA 1.263 57.655 56.400 -0.013 0.000 0.836 53 E CB -0.358 29.358 29.700 0.026 0.000 0.763 53 E HN 0.593 nan 8.360 nan 0.000 0.491 54 N N 0.785 119.516 118.700 0.051 0.000 2.328 54 N HA 0.072 4.813 4.740 0.002 0.000 0.247 54 N C -1.256 174.280 175.510 0.043 0.000 1.165 54 N CA -0.150 52.936 53.050 0.060 0.000 0.873 54 N CB 0.510 39.023 38.487 0.043 0.000 1.125 54 N HN 0.152 nan 8.380 nan 0.000 0.513 55 E N 0.139 120.363 120.200 0.040 0.000 2.171 55 E HA 0.142 4.493 4.350 0.002 0.000 0.271 55 E C 0.467 177.045 176.600 -0.037 0.000 0.916 55 E CA -0.562 55.834 56.400 -0.007 0.000 0.774 55 E CB 1.951 31.663 29.700 0.020 0.000 1.128 55 E HN 0.060 nan 8.360 nan 0.000 0.403 56 I N 3.221 123.742 120.570 -0.081 0.000 2.454 56 I HA -0.105 4.067 4.170 0.002 0.000 0.254 56 I C 1.938 177.937 176.117 -0.197 0.000 1.156 56 I CA 1.398 62.663 61.300 -0.059 0.000 1.433 56 I CB -0.489 37.455 38.000 -0.094 0.000 1.082 56 I HN 0.787 nan 8.210 nan 0.000 0.432 57 G N 0.277 108.768 108.800 -0.516 0.000 2.503 57 G HA2 -0.392 3.569 3.960 0.002 0.000 0.221 57 G HA3 -0.392 3.569 3.960 0.002 0.000 0.221 57 G C 1.887 176.495 174.900 -0.486 0.000 1.131 57 G CA 1.061 45.596 45.100 -0.940 0.000 0.756 57 G HN 0.458 nan 8.290 nan 0.000 0.572 58 R N -0.712 119.574 120.500 -0.358 0.000 2.120 58 R HA -0.069 4.272 4.340 0.002 0.000 0.234 58 R C 1.246 177.180 176.300 -0.610 0.000 1.123 58 R CA 1.211 57.011 56.100 -0.499 0.000 0.975 58 R CB -0.257 29.537 30.300 -0.843 0.000 0.866 58 R HN 0.501 nan 8.270 nan 0.000 0.446 59 Y N -0.212 120.009 120.300 -0.132 0.000 2.555 59 Y HA 0.278 4.829 4.550 0.002 0.000 0.259 59 Y C 0.138 175.988 175.900 -0.084 0.000 1.179 59 Y CA -0.381 57.684 58.100 -0.057 0.000 1.230 59 Y CB 0.684 39.109 38.460 -0.057 0.000 1.146 59 Y HN -0.142 nan 8.280 nan 0.000 0.526 60 T N 1.657 116.175 114.554 -0.060 0.000 2.940 60 T HA -0.015 4.337 4.350 0.002 0.000 0.309 60 T C -0.307 174.292 174.700 -0.169 0.000 1.056 60 T CA 0.213 62.234 62.100 -0.133 0.000 1.137 60 T CB 0.291 69.024 68.868 -0.225 0.000 0.976 60 T HN 0.139 nan 8.240 nan 0.000 0.547 61 D N 0.467 120.793 120.400 -0.123 0.000 2.256 61 D HA 0.173 4.814 4.640 0.002 0.000 0.240 61 D C 0.870 177.123 176.300 -0.079 0.000 1.062 61 D CA -0.524 53.425 54.000 -0.085 0.000 0.832 61 D CB 0.724 41.526 40.800 0.004 0.000 1.135 61 D HN 0.509 nan 8.370 nan 0.000 0.484 62 H N 2.121 121.226 119.070 0.058 0.000 2.529 62 H HA 0.043 4.600 4.556 0.002 0.000 0.277 62 H C 0.585 175.953 175.328 0.065 0.000 0.999 62 H CA 0.549 56.633 56.048 0.060 0.000 1.256 62 H CB 0.471 30.270 29.762 0.062 0.000 1.402 62 H HN 0.484 nan 8.280 nan 0.000 0.566 66 V N 4.919 124.765 119.914 -0.113 0.000 2.841 66 V HA 0.828 4.950 4.120 0.002 0.000 0.310 66 V C -1.416 174.799 176.094 0.203 0.000 1.090 66 V CA -0.348 62.016 62.300 0.107 0.000 0.930 66 V CB 2.435 34.377 31.823 0.198 0.000 1.014 66 V HN 0.595 nan 8.190 nan 0.000 0.425 67 L N 4.621 125.933 121.223 0.147 0.000 2.376 67 L HA 0.674 5.015 4.340 0.002 0.000 0.258 67 L C 0.250 177.166 176.870 0.077 0.000 1.013 67 L CA -0.580 54.333 54.840 0.122 0.000 0.822 67 L CB 2.663 44.785 42.059 0.104 0.000 1.388 67 L HN 0.846 nan 8.230 nan 0.000 0.413 68 S N -1.466 114.264 115.700 0.051 0.000 2.634 68 S HA 0.094 4.566 4.470 0.002 0.000 0.261 68 S C 0.402 175.012 174.600 0.017 0.000 1.271 68 S CA -0.142 58.078 58.200 0.034 0.000 0.985 68 S CB 0.865 64.079 63.200 0.023 0.000 0.968 68 S HN 0.741 nan 8.310 nan 0.000 0.568 69 D N -0.734 119.670 120.400 0.007 0.000 2.336 69 D HA 0.058 4.699 4.640 0.002 0.000 0.229 69 D C 0.813 177.109 176.300 -0.006 0.000 1.061 69 D CA 0.196 54.193 54.000 -0.005 0.000 0.875 69 D CB -0.092 40.701 40.800 -0.012 0.000 0.904 69 D HN 0.328 nan 8.370 nan 0.000 0.525 70 K N 0.257 120.656 120.400 -0.003 0.000 2.393 70 K HA 0.312 4.633 4.320 0.002 0.000 0.193 70 K C 0.775 177.370 176.600 -0.008 0.000 1.026 70 K CA -0.029 56.255 56.287 -0.005 0.000 1.064 70 K CB 0.188 32.686 32.500 -0.004 0.000 0.833 70 K HN 0.262 nan 8.250 nan 0.000 0.521 71 A N 1.673 124.488 122.820 -0.008 0.000 2.351 71 A HA 0.357 4.678 4.320 0.002 0.000 0.257 71 A C 0.581 178.153 177.584 -0.020 0.000 1.087 71 A CA -0.141 51.888 52.037 -0.013 0.000 0.798 71 A CB 0.167 19.164 19.000 -0.005 0.000 1.033 71 A HN 0.298 nan 8.150 nan 0.000 0.488 72 T N -1.895 112.644 114.554 -0.025 0.000 2.938 72 T HA 0.426 4.778 4.350 0.002 0.000 0.285 72 T C 1.044 175.711 174.700 -0.055 0.000 1.028 72 T CA -0.073 62.005 62.100 -0.037 0.000 1.005 72 T CB 0.816 69.670 68.868 -0.023 0.000 1.157 72 T HN 0.457 nan 8.240 nan 0.000 0.550 73 V N 1.351 121.215 119.914 -0.083 0.000 2.370 73 V HA -0.210 3.911 4.120 0.002 0.000 0.252 73 V C 3.112 179.144 176.094 -0.103 0.000 1.068 73 V CA 2.606 64.842 62.300 -0.106 0.000 1.061 73 V CB -1.650 30.096 31.823 -0.129 0.000 0.656 73 V HN 1.062 nan 8.190 nan 0.000 0.455 74 A N -0.896 121.880 122.820 -0.073 0.000 1.908 74 A HA -0.308 4.014 4.320 0.002 0.000 0.218 74 A C 2.120 179.677 177.584 -0.045 0.000 1.181 74 A CA 2.131 54.137 52.037 -0.052 0.000 0.627 74 A CB -0.505 18.481 19.000 -0.024 0.000 0.818 74 A HN 0.553 nan 8.150 nan 0.000 0.445 75 Q N -0.374 119.400 119.800 -0.043 0.000 2.079 75 Q HA 0.053 4.394 4.340 0.002 0.000 0.200 75 Q C 2.324 178.316 176.000 -0.013 0.000 0.974 75 Q CA 1.801 57.576 55.803 -0.047 0.000 0.840 75 Q CB -0.617 28.089 28.738 -0.054 0.000 0.898 75 Q HN 0.656 nan 8.270 nan 0.000 0.430 76 A N 0.374 123.187 122.820 -0.012 0.000 1.873 76 A HA -0.249 4.073 4.320 0.002 0.000 0.215 76 A C 2.009 179.623 177.584 0.050 0.000 1.186 76 A CA 1.487 53.526 52.037 0.004 0.000 0.616 76 A CB -0.505 18.493 19.000 -0.004 0.000 0.823 76 A HN 0.382 nan 8.150 nan 0.000 0.442 77 Q N -1.060 118.700 119.800 -0.066 0.000 2.096 77 Q HA -0.217 4.125 4.340 0.002 0.000 0.204 77 Q C 2.362 178.476 176.000 0.191 0.000 0.982 77 Q CA 1.800 57.518 55.803 -0.142 0.000 0.850 77 Q CB -0.195 28.322 28.738 -0.368 0.000 0.901 77 Q HN 0.707 nan 8.270 nan 0.000 0.422 78 R N -0.360 120.205 120.500 0.109 0.000 2.115 78 R HA -0.132 4.210 4.340 0.002 0.000 0.230 78 R C 1.937 178.340 176.300 0.172 0.000 1.111 78 R CA 0.809 56.981 56.100 0.121 0.000 0.976 78 R CB -0.116 30.200 30.300 0.026 0.000 0.870 78 R HN 0.146 nan 8.270 nan 0.000 0.445 79 F N 0.368 120.299 119.950 -0.031 0.000 2.146 79 F HA -0.088 4.440 4.527 0.002 0.000 0.298 79 F C 1.519 177.280 175.800 -0.065 0.000 1.096 79 F CA 1.031 58.961 58.000 -0.115 0.000 1.275 79 F CB -0.525 38.303 39.000 -0.286 0.000 1.008 79 F HN -0.048 nan 8.300 nan 0.000 0.480 80 F N -0.014 120.101 119.950 0.275 0.000 2.234 80 F HA -0.095 4.433 4.527 0.002 0.000 0.299 80 F C 2.378 178.296 175.800 0.196 0.000 1.087 80 F CA 1.011 59.130 58.000 0.199 0.000 1.340 80 F CB -0.475 38.698 39.000 0.290 0.000 1.031 80 F HN -0.192 nan 8.300 nan 0.000 0.500 81 R N 0.410 121.159 120.500 0.414 0.000 2.161 81 R HA 0.032 4.373 4.340 0.002 0.000 0.213 81 R C 2.100 178.508 176.300 0.182 0.000 1.055 81 R CA 0.772 57.030 56.100 0.263 0.000 0.996 81 R CB -0.402 30.046 30.300 0.247 0.000 0.901 81 R HN 0.383 nan 8.270 nan 0.000 0.456 82 R N -0.615 119.997 120.500 0.187 0.000 2.290 82 R HA 0.182 4.524 4.340 0.002 0.000 0.197 82 R C 0.054 176.437 176.300 0.139 0.000 0.913 82 R CA 0.270 56.450 56.100 0.134 0.000 1.040 82 R CB 0.432 30.793 30.300 0.100 0.000 0.992 82 R HN -0.122 nan 8.270 nan 0.000 0.500 83 I N 1.680 122.354 120.570 0.174 0.000 2.509 83 I HA 0.331 4.502 4.170 0.002 0.000 0.293 83 I C -0.752 175.431 176.117 0.111 0.000 1.020 83 I CA -1.650 59.737 61.300 0.146 0.000 1.088 83 I CB 1.910 40.016 38.000 0.176 0.000 1.267 83 I HN 0.130 nan 8.210 nan 0.000 0.430 84 E N 5.035 125.285 120.200 0.083 0.000 2.133 84 E HA 0.594 4.945 4.350 0.002 0.000 0.274 84 E C -1.647 174.985 176.600 0.052 0.000 0.930 84 E CA -0.613 55.827 56.400 0.067 0.000 0.770 84 E CB 1.722 31.454 29.700 0.054 0.000 1.104 84 E HN 0.330 nan 8.360 nan 0.000 0.403 85 L N 3.891 125.142 121.223 0.046 0.000 2.455 85 L HA 0.282 4.623 4.340 0.002 0.000 0.264 85 L C -1.058 175.832 176.870 0.034 0.000 0.968 85 L CA -0.642 54.217 54.840 0.033 0.000 0.827 85 L CB 2.017 44.081 42.059 0.010 0.000 1.317 85 L HN 0.462 nan 8.230 nan 0.000 0.407 86 D N 2.553 122.972 120.400 0.031 0.000 2.455 86 D HA 0.065 4.707 4.640 0.002 0.000 0.241 86 D C 0.319 176.637 176.300 0.029 0.000 1.138 86 D CA 0.776 54.793 54.000 0.028 0.000 0.877 86 D CB 0.423 41.239 40.800 0.027 0.000 1.187 86 D HN 0.740 nan 8.370 nan 0.000 0.451 87 C N 3.380 122.696 119.300 0.026 0.000 3.896 87 C HA -0.210 4.251 4.460 0.002 0.000 0.300 87 C C 0.022 175.035 174.990 0.038 0.000 1.322 87 C CA 0.337 59.371 59.018 0.028 0.000 2.130 87 C CB -2.166 25.589 27.740 0.025 0.000 1.363 87 C HN 0.677 nan 8.230 nan 0.000 0.642 88 N N 0.774 119.501 118.700 0.044 0.000 2.461 88 N HA 0.443 5.185 4.740 0.002 0.000 0.284 88 N C -0.243 175.323 175.510 0.094 0.000 1.049 88 N CA 0.003 53.089 53.050 0.059 0.000 0.889 88 N CB 1.241 39.758 38.487 0.050 0.000 1.365 88 N HN 0.567 nan 8.380 nan 0.000 0.499 89 D N 1.911 122.367 120.400 0.094 0.000 2.672 89 D HA 0.189 4.830 4.640 0.002 0.000 0.287 89 D C -0.969 175.410 176.300 0.132 0.000 1.559 89 D CA -0.191 53.861 54.000 0.087 0.000 0.796 89 D CB -0.248 40.547 40.800 -0.009 0.000 1.181 89 D HN 0.228 nan 8.370 nan 0.000 0.458 90 N N 0.377 119.161 118.700 0.140 0.000 2.405 90 N HA 0.627 5.369 4.740 0.002 0.000 0.285 90 N C -1.469 173.869 175.510 -0.288 0.000 1.262 90 N CA -0.506 52.560 53.050 0.027 0.000 0.773 90 N CB 2.565 41.025 38.487 -0.044 0.000 1.490 90 N HN 0.168 nan 8.380 nan 0.000 0.486 91 L N 0.688 121.687 121.223 -0.374 0.000 2.431 91 L HA 0.627 4.968 4.340 0.002 0.000 0.266 91 L C -1.572 175.032 176.870 -0.443 0.000 0.978 91 L CA -0.639 53.834 54.840 -0.612 0.000 0.822 91 L CB 1.167 42.945 42.059 -0.468 0.000 1.310 91 L HN 0.301 nan 8.230 nan 0.000 0.409 92 F N 4.917 124.881 119.950 0.023 0.000 2.421 92 F HA 0.547 5.075 4.527 0.002 0.000 0.337 92 F C 0.065 175.901 175.800 0.061 0.000 1.105 92 F CA -0.949 57.116 58.000 0.108 0.000 1.049 92 F CB 1.425 40.532 39.000 0.179 0.000 1.139 92 F HN 0.088 nan 8.300 nan 0.000 0.479 93 I N 4.253 124.945 120.570 0.204 0.000 2.404 93 I HA 0.502 4.673 4.170 0.002 0.000 0.293 93 I C -0.249 175.889 176.117 0.036 0.000 0.992 93 I CA -0.917 60.426 61.300 0.070 0.000 1.149 93 I CB 1.313 39.309 38.000 -0.007 0.000 1.315 93 I HN 0.395 nan 8.210 nan 0.000 0.446 94 V N 2.467 122.416 119.914 0.058 0.000 2.960 94 V HA 0.713 4.834 4.120 0.002 0.000 0.315 94 V C -0.398 175.710 176.094 0.024 0.000 1.087 94 V CA -0.871 61.459 62.300 0.050 0.000 0.982 94 V CB 2.057 33.937 31.823 0.095 0.000 1.039 94 V HN 0.746 nan 8.190 nan 0.000 0.437 95 D N 1.192 121.602 120.400 0.016 0.000 2.440 95 D HA 0.126 4.767 4.640 0.002 0.000 0.269 95 D C 0.982 177.295 176.300 0.021 0.000 1.249 95 D CA 0.188 54.195 54.000 0.011 0.000 1.055 95 D CB 0.493 41.295 40.800 0.004 0.000 1.104 95 D HN 0.882 nan 8.370 nan 0.000 0.561 96 E N -1.258 118.952 120.200 0.016 0.000 2.418 96 E HA -0.051 4.301 4.350 0.002 0.000 0.197 96 E C 1.076 177.688 176.600 0.020 0.000 1.026 96 E CA 0.636 57.046 56.400 0.017 0.000 0.862 96 E CB -0.221 29.486 29.700 0.011 0.000 0.799 96 E HN 0.402 nan 8.360 nan 0.000 0.518 97 A N 1.095 123.928 122.820 0.022 0.000 2.379 97 A HA 0.064 4.386 4.320 0.002 0.000 0.236 97 A C 0.379 177.984 177.584 0.035 0.000 1.272 97 A CA 0.324 52.376 52.037 0.025 0.000 0.886 97 A CB -0.008 19.005 19.000 0.022 0.000 0.962 97 A HN 0.291 nan 8.150 nan 0.000 0.504 98 D N -0.671 119.754 120.400 0.042 0.000 3.090 98 D HA -0.103 4.539 4.640 0.002 0.000 0.215 98 D C -0.537 175.807 176.300 0.073 0.000 1.140 98 D CA 0.802 54.838 54.000 0.059 0.000 0.937 98 D CB -0.605 40.229 40.800 0.057 0.000 1.108 98 D HN 0.385 nan 8.370 nan 0.000 0.420 99 K N 0.859 121.296 120.400 0.063 0.000 2.368 99 K HA 0.063 4.384 4.320 0.002 0.000 0.282 99 K C 0.210 176.871 176.600 0.103 0.000 1.035 99 K CA -0.333 56.001 56.287 0.078 0.000 0.973 99 K CB 0.285 32.815 32.500 0.050 0.000 0.957 99 K HN 0.203 nan 8.250 nan 0.000 0.474 100 Y N 3.574 123.877 120.300 0.004 0.000 2.632 100 Y HA -0.088 4.463 4.550 0.002 0.000 0.329 100 Y C 0.745 176.652 175.900 0.010 0.000 1.174 100 Y CA 0.493 58.593 58.100 0.000 0.000 1.469 100 Y CB 0.245 38.680 38.460 -0.042 0.000 1.242 100 Y HN 0.544 nan 8.280 nan 0.000 0.540 101 L N 5.207 126.133 121.223 -0.495 0.000 2.425 101 L HA 0.437 4.779 4.340 0.002 0.000 0.215 101 L C 1.166 177.606 176.870 -0.717 0.000 1.065 101 L CA 0.552 55.121 54.840 -0.453 0.000 0.842 101 L CB -0.142 41.785 42.059 -0.221 0.000 1.033 101 L HN 0.880 nan 8.230 nan 0.000 0.474 102 G N -0.937 107.225 108.800 -1.064 0.000 2.317 102 G HA2 0.295 4.257 3.960 0.002 0.000 0.293 102 G HA3 0.295 4.257 3.960 0.002 0.000 0.293 102 G C -1.455 173.401 174.900 -0.074 0.000 1.287 102 G CA -0.512 44.255 45.100 -0.554 0.000 0.850 102 G HN -0.242 nan 8.290 nan 0.000 0.515 103 T N 0.173 114.827 114.554 0.167 0.000 2.861 103 T HA 0.662 5.014 4.350 0.002 0.000 0.287 103 T C -0.104 174.685 174.700 0.148 0.000 1.003 103 T CA -0.125 62.161 62.100 0.311 0.000 0.977 103 T CB 1.470 70.599 68.868 0.435 0.000 0.996 103 T HN 1.625 nan 8.240 nan 0.000 0.448 104 V N 1.755 121.731 119.914 0.104 0.000 2.581 104 V HA 0.721 4.842 4.120 0.002 0.000 0.303 104 V C -0.361 175.812 176.094 0.131 0.000 1.041 104 V CA -1.158 61.195 62.300 0.089 0.000 0.907 104 V CB 1.372 33.227 31.823 0.054 0.000 0.994 104 V HN 0.776 nan 8.190 nan 0.000 0.442 105 R N 2.756 123.335 120.500 0.132 0.000 2.404 105 R HA 0.460 4.801 4.340 0.002 0.000 0.291 105 R C 1.198 177.549 176.300 0.086 0.000 1.025 105 R CA -0.522 55.654 56.100 0.127 0.000 0.991 105 R CB 1.606 31.978 30.300 0.120 0.000 1.053 105 R HN 0.920 nan 8.270 nan 0.000 0.479 106 R N 1.695 122.129 120.500 -0.110 0.000 2.112 106 R HA -0.291 4.051 4.340 0.002 0.000 0.242 106 R C 1.691 177.984 176.300 -0.012 0.000 1.137 106 R CA 2.016 57.840 56.100 -0.461 0.000 0.944 106 R CB -0.425 29.352 30.300 -0.872 0.000 0.857 106 R HN 0.727 nan 8.270 nan 0.000 0.435 107 Y N 1.479 121.742 120.300 -0.062 0.000 2.165 107 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 107 Y C 1.671 177.612 175.900 0.069 0.000 1.155 107 Y CA 2.189 60.294 58.100 0.007 0.000 1.164 107 Y CB -0.065 38.384 38.460 -0.018 0.000 0.978 107 Y HN 0.257 nan 8.280 nan 0.000 0.513 108 D N 0.299 120.821 120.400 0.202 0.000 2.123 108 D HA -0.142 4.499 4.640 0.002 0.000 0.200 108 D C 2.070 178.461 176.300 0.151 0.000 0.976 108 D CA 1.832 55.934 54.000 0.170 0.000 0.831 108 D CB -0.553 40.386 40.800 0.231 0.000 0.974 108 D HN 0.649 nan 8.370 nan 0.000 0.469 109 I N -2.343 118.286 120.570 0.099 0.000 2.830 109 I HA -0.058 4.113 4.170 0.002 0.000 0.263 109 I C 1.478 177.501 176.117 -0.158 0.000 1.230 109 I CA 0.935 62.248 61.300 0.021 0.000 1.480 109 I CB -0.592 37.391 38.000 -0.028 0.000 1.095 109 I HN -0.262 nan 8.210 nan 0.000 0.455 110 F N 1.485 121.394 119.950 -0.068 0.000 2.811 110 F HA 0.217 4.745 4.527 0.003 0.000 0.301 110 F C 1.844 177.548 175.800 -0.160 0.000 1.151 110 F CA 0.663 58.595 58.000 -0.113 0.000 1.412 110 F CB -0.253 38.648 39.000 -0.165 0.000 1.113 110 F HN 0.032 nan 8.300 nan 0.000 0.579 111 K N -1.522 118.832 120.400 -0.077 0.000 2.358 111 K HA 0.137 4.459 4.320 0.002 0.000 0.200 111 K C -0.065 176.359 176.600 -0.292 0.000 1.030 111 K CA 0.061 56.229 56.287 -0.198 0.000 1.097 111 K CB 0.304 32.630 32.500 -0.291 0.000 0.862 111 K HN 0.257 nan 8.250 nan 0.000 0.534 112 H N 0.483 119.497 119.070 -0.093 0.000 2.570 112 H HA 0.191 4.748 4.556 0.002 0.000 0.342 112 H C -0.117 175.128 175.328 -0.137 0.000 1.245 112 H CA -0.635 55.349 56.048 -0.106 0.000 1.318 112 H CB 0.980 30.674 29.762 -0.113 0.000 1.694 112 H HN -0.158 nan 8.280 nan 0.000 0.592 113 E N 1.448 121.619 120.200 -0.049 0.000 2.331 113 E HA 0.082 4.433 4.350 0.002 0.000 0.272 113 E C -1.761 174.676 176.600 -0.272 0.000 1.036 113 E CA -1.989 54.301 56.400 -0.184 0.000 0.864 113 E CB 0.738 30.264 29.700 -0.290 0.000 1.035 113 E HN 0.478 nan 8.360 nan 0.000 0.408 114 P HA -0.114 nan 4.420 nan 0.000 0.222 114 P C 0.697 177.937 177.300 -0.101 0.000 1.147 114 P CA 1.247 64.283 63.100 -0.106 0.000 0.790 114 P CB 0.013 31.699 31.700 -0.023 0.000 0.780 115 H N -1.950 117.118 119.070 -0.004 0.000 2.555 115 H HA 0.177 4.735 4.556 0.002 0.000 0.269 115 H C 0.274 175.596 175.328 -0.010 0.000 0.988 115 H CA -0.095 55.949 56.048 -0.007 0.000 1.178 115 H CB -1.009 28.752 29.762 -0.002 0.000 1.373 115 H HN 0.111 nan 8.280 nan 0.000 0.588 116 E N 2.676 122.688 120.200 -0.314 0.000 2.316 116 E HA 0.146 4.498 4.350 0.002 0.000 0.275 116 E C -2.412 174.137 176.600 -0.086 0.000 1.029 116 E CA -2.168 54.132 56.400 -0.166 0.000 0.871 116 E CB 0.679 30.243 29.700 -0.227 0.000 1.022 116 E HN 0.321 nan 8.360 nan 0.000 0.418 117 P HA -0.009 nan 4.420 nan 0.000 0.271 117 P C 0.398 177.654 177.300 -0.072 0.000 1.216 117 P CA 0.113 63.188 63.100 -0.041 0.000 0.771 117 P CB 0.608 32.296 31.700 -0.019 0.000 0.864 118 L N 3.084 124.269 121.223 -0.063 0.000 2.131 118 L HA -0.140 4.202 4.340 0.002 0.000 0.210 118 L C 2.212 179.042 176.870 -0.066 0.000 1.092 118 L CA 1.216 56.013 54.840 -0.071 0.000 0.759 118 L CB -0.495 41.538 42.059 -0.043 0.000 0.903 118 L HN 0.458 nan 8.230 nan 0.000 0.435 119 I N -0.092 120.448 120.570 -0.050 0.000 2.567 119 I HA -0.273 3.898 4.170 0.002 0.000 0.257 119 I C 2.358 178.443 176.117 -0.054 0.000 1.184 119 I CA 1.391 62.662 61.300 -0.048 0.000 1.451 119 I CB 0.138 38.116 38.000 -0.037 0.000 1.089 119 I HN 0.341 nan 8.210 nan 0.000 0.441 120 S N -0.237 115.425 115.700 -0.063 0.000 2.593 120 S HA 0.143 4.614 4.470 0.002 0.000 0.217 120 S C 1.064 175.605 174.600 -0.100 0.000 0.966 120 S CA -0.097 58.063 58.200 -0.066 0.000 0.914 120 S CB -0.133 63.033 63.200 -0.057 0.000 0.776 120 S HN 0.472 nan 8.310 nan 0.000 0.523 121 L N 1.512 122.660 121.223 -0.126 0.000 3.288 121 L HA 0.466 4.808 4.340 0.002 0.000 0.293 121 L C -0.484 176.335 176.870 -0.084 0.000 1.294 121 L CA -0.301 54.437 54.840 -0.170 0.000 1.006 121 L CB 0.328 42.192 42.059 -0.325 0.000 1.407 121 L HN 0.181 nan 8.230 nan 0.000 0.592 122 L N 0.269 121.461 121.223 -0.050 0.000 2.453 122 L HA 0.127 4.468 4.340 0.002 0.000 0.272 122 L C 1.131 178.006 176.870 0.009 0.000 1.182 122 L CA 0.232 55.059 54.840 -0.021 0.000 0.858 122 L CB 1.028 43.065 42.059 -0.038 0.000 1.120 122 L HN 0.171 nan 8.230 nan 0.000 0.474 123 S N 1.558 117.283 115.700 0.042 0.000 2.549 123 S HA -0.040 4.431 4.470 0.002 0.000 0.286 123 S C 1.203 175.836 174.600 0.055 0.000 1.314 123 S CA -0.334 57.903 58.200 0.062 0.000 1.062 123 S CB 1.070 64.325 63.200 0.091 0.000 0.865 123 S HN 0.602 nan 8.310 nan 0.000 0.498 124 E N 3.008 123.237 120.200 0.049 0.000 2.152 124 E HA -0.075 4.277 4.350 0.002 0.000 0.192 124 E C 1.147 177.778 176.600 0.051 0.000 0.983 124 E CA 1.335 57.761 56.400 0.043 0.000 0.818 124 E CB -0.433 29.289 29.700 0.036 0.000 0.758 124 E HN 0.819 nan 8.360 nan 0.000 0.467 125 D N 0.822 121.257 120.400 0.058 0.000 2.350 125 D HA -0.043 4.598 4.640 0.002 0.000 0.216 125 D C 0.763 177.109 176.300 0.077 0.000 0.968 125 D CA 0.725 54.760 54.000 0.060 0.000 0.894 125 D CB -0.393 40.441 40.800 0.058 0.000 0.909 125 D HN 0.332 nan 8.370 nan 0.000 0.520 126 S N 1.276 117.037 115.700 0.102 0.000 2.488 126 S HA 0.313 4.785 4.470 0.002 0.000 0.278 126 S C 0.315 175.005 174.600 0.150 0.000 1.259 126 S CA -0.845 57.445 58.200 0.150 0.000 1.061 126 S CB 0.786 64.114 63.200 0.213 0.000 0.910 126 S HN 0.177 nan 8.310 nan 0.000 0.491 127 R N 1.410 121.974 120.500 0.107 0.000 2.787 127 R HA 0.872 5.213 4.340 0.002 0.000 0.271 127 R C -0.762 175.509 176.300 -0.048 0.000 0.993 127 R CA -1.125 55.005 56.100 0.050 0.000 0.993 127 R CB 1.405 31.716 30.300 0.018 0.000 1.155 127 R HN 0.636 nan 8.270 nan 0.000 0.486 128 A N 2.617 125.350 122.820 -0.145 0.000 2.365 128 A HA 0.549 4.871 4.320 0.002 0.000 0.318 128 A C -0.670 176.782 177.584 -0.220 0.000 1.091 128 A CA -1.056 50.773 52.037 -0.348 0.000 0.763 128 A CB 1.168 19.775 19.000 -0.655 0.000 1.248 128 A HN 0.633 nan 8.150 nan 0.000 0.442 129 L N 1.881 122.968 121.223 -0.226 0.000 2.371 129 L HA 0.383 4.724 4.340 0.002 0.000 0.272 129 L C 1.104 177.871 176.870 -0.170 0.000 1.124 129 L CA -0.512 54.230 54.840 -0.164 0.000 0.816 129 L CB 1.331 43.298 42.059 -0.153 0.000 1.129 129 L HN 0.892 nan 8.230 nan 0.000 0.448 130 T N -0.631 113.850 114.554 -0.122 0.000 2.918 130 T HA 0.261 4.613 4.350 0.002 0.000 0.302 130 T C 1.135 175.750 174.700 -0.141 0.000 1.045 130 T CA -0.237 61.799 62.100 -0.107 0.000 1.114 130 T CB 1.558 70.390 68.868 -0.061 0.000 0.965 130 T HN 0.679 nan 8.240 nan 0.000 0.540 131 A N 2.707 125.424 122.820 -0.171 0.000 2.070 131 A HA -0.096 4.225 4.320 0.002 0.000 0.220 131 A C 2.138 179.549 177.584 -0.288 0.000 1.159 131 A CA 1.312 53.141 52.037 -0.346 0.000 0.656 131 A CB -0.820 17.872 19.000 -0.513 0.000 0.800 131 A HN 0.958 nan 8.150 nan 0.000 0.453 132 N N -0.365 118.272 118.700 -0.105 0.000 2.398 132 N HA -0.012 4.730 4.740 0.002 0.000 0.188 132 N C -0.013 175.471 175.510 -0.044 0.000 1.122 132 N CA 0.727 53.757 53.050 -0.032 0.000 0.866 132 N CB -1.118 37.383 38.487 0.024 0.000 0.970 132 N HN 0.149 nan 8.380 nan 0.000 0.462 133 T N 1.667 116.179 114.554 -0.070 0.000 2.946 133 T HA 0.066 4.417 4.350 0.002 0.000 0.311 133 T C 0.654 175.325 174.700 -0.048 0.000 1.063 133 T CA 0.300 62.366 62.100 -0.057 0.000 1.139 133 T CB 0.422 69.247 68.868 -0.071 0.000 0.994 133 T HN 0.493 nan 8.240 nan 0.000 0.547 134 T N 1.457 115.991 114.554 -0.033 0.000 2.856 134 T HA 0.233 4.585 4.350 0.002 0.000 0.306 134 T C 1.724 176.399 174.700 -0.041 0.000 1.062 134 T CA -0.852 61.234 62.100 -0.024 0.000 1.083 134 T CB 0.359 69.218 68.868 -0.014 0.000 0.984 134 T HN 0.445 nan 8.240 nan 0.000 0.542 135 L N 1.156 122.356 121.223 -0.038 0.000 2.046 135 L HA -0.008 4.333 4.340 0.002 0.000 0.208 135 L C 2.706 179.512 176.870 -0.107 0.000 1.077 135 L CA 1.201 55.993 54.840 -0.080 0.000 0.747 135 L CB -0.709 41.289 42.059 -0.101 0.000 0.896 135 L HN 0.660 nan 8.230 nan 0.000 0.432 136 L N -0.375 120.781 121.223 -0.112 0.000 2.156 136 L HA -0.175 4.166 4.340 0.002 0.000 0.208 136 L C 2.050 178.861 176.870 -0.098 0.000 1.095 136 L CA 1.190 55.938 54.840 -0.154 0.000 0.770 136 L CB -0.222 41.700 42.059 -0.228 0.000 0.914 136 L HN 0.242 nan 8.230 nan 0.000 0.439 137 D N 0.171 120.530 120.400 -0.068 0.000 2.144 137 D HA -0.133 4.509 4.640 0.002 0.000 0.200 137 D C 2.210 178.479 176.300 -0.050 0.000 0.978 137 D CA 1.285 55.257 54.000 -0.047 0.000 0.833 137 D CB -0.018 40.760 40.800 -0.037 0.000 0.961 137 D HN 0.467 nan 8.370 nan 0.000 0.470 138 A N 1.133 123.913 122.820 -0.066 0.000 1.858 138 A HA -0.065 4.257 4.320 0.002 0.000 0.216 138 A C 2.329 179.868 177.584 -0.075 0.000 1.190 138 A CA 2.323 54.316 52.037 -0.073 0.000 0.617 138 A CB -0.867 18.084 19.000 -0.083 0.000 0.827 138 A HN 0.229 nan 8.150 nan 0.000 0.443 139 A N -0.521 122.244 122.820 -0.092 0.000 1.908 139 A HA -0.201 4.120 4.320 0.002 0.000 0.218 139 A C 1.968 179.494 177.584 -0.096 0.000 1.181 139 A CA 1.771 53.746 52.037 -0.103 0.000 0.627 139 A CB -0.586 18.339 19.000 -0.126 0.000 0.818 139 A HN 0.641 nan 8.150 nan 0.000 0.445 140 E N -0.514 119.652 120.200 -0.056 0.000 2.077 140 E HA -0.150 4.201 4.350 0.002 0.000 0.193 140 E C 2.337 178.959 176.600 0.036 0.000 0.989 140 E CA 0.965 57.381 56.400 0.027 0.000 0.800 140 E CB -0.254 29.500 29.700 0.089 0.000 0.746 140 E HN 0.621 nan 8.360 nan 0.000 0.452 141 A N 0.914 123.735 122.820 0.003 0.000 1.902 141 A HA -0.173 4.148 4.320 0.002 0.000 0.217 141 A C 2.103 179.680 177.584 -0.012 0.000 1.181 141 A CA 1.163 53.203 52.037 0.005 0.000 0.623 141 A CB -0.500 18.488 19.000 -0.019 0.000 0.818 141 A HN 0.165 nan 8.150 nan 0.000 0.443 142 I N -1.091 119.453 120.570 -0.044 0.000 2.277 142 I HA -0.171 4.001 4.170 0.002 0.000 0.243 142 I C 2.543 178.611 176.117 -0.083 0.000 1.094 142 I CA 1.471 62.741 61.300 -0.049 0.000 1.393 142 I CB -0.444 37.524 38.000 -0.053 0.000 1.078 142 I HN 0.469 nan 8.210 nan 0.000 0.417 143 E N 0.910 121.015 120.200 -0.158 0.000 2.051 143 E HA -0.214 4.137 4.350 0.002 0.000 0.192 143 E C 0.868 177.271 176.600 -0.328 0.000 0.991 143 E CA 1.099 57.327 56.400 -0.288 0.000 0.799 143 E CB 0.090 29.515 29.700 -0.460 0.000 0.748 143 E HN 0.522 nan 8.360 nan 0.000 0.449 144 H N 0.347 119.402 119.070 -0.025 0.000 2.557 144 H HA 0.207 4.765 4.556 0.003 0.000 0.236 144 H C -0.082 175.237 175.328 -0.015 0.000 1.676 144 H CA 0.261 56.297 56.048 -0.020 0.000 1.197 144 H CB -0.170 29.578 29.762 -0.023 0.000 1.604 144 H HN 0.083 nan 8.280 nan 0.000 0.509 145 S N 0.319 116.047 115.700 0.047 0.000 2.819 145 S HA 0.449 4.921 4.470 0.002 0.000 0.299 145 S C 0.499 175.109 174.600 0.017 0.000 1.192 145 S CA -1.080 57.142 58.200 0.036 0.000 0.847 145 S CB 1.881 65.097 63.200 0.027 0.000 1.224 145 S HN 0.369 nan 8.310 nan 0.000 0.537 146 R N 0.007 120.516 120.500 0.016 0.000 2.468 146 R HA 0.471 4.813 4.340 0.002 0.000 0.280 146 R C -0.382 175.923 176.300 0.009 0.000 0.963 146 R CA -0.288 55.815 56.100 0.005 0.000 1.083 146 R CB -0.264 30.036 30.300 -0.001 0.000 1.200 146 R HN 0.444 nan 8.270 nan 0.000 0.541 147 E N 1.246 121.456 120.200 0.018 0.000 2.248 147 E HA 0.187 4.538 4.350 0.002 0.000 0.272 147 E C 0.750 177.361 176.600 0.018 0.000 1.008 147 E CA -0.541 55.878 56.400 0.031 0.000 0.856 147 E CB 1.517 31.247 29.700 0.051 0.000 1.120 147 E HN 0.345 nan 8.360 nan 0.000 0.397 148 I N -2.180 118.408 120.570 0.029 0.000 4.018 148 I HA 0.256 4.427 4.170 0.002 0.000 0.337 148 I C 0.158 176.297 176.117 0.038 0.000 1.327 148 I CA -0.177 61.135 61.300 0.020 0.000 1.100 148 I CB 0.188 38.197 38.000 0.014 0.000 1.025 148 I HN 0.404 nan 8.210 nan 0.000 0.396 149 E N 1.134 121.375 120.200 0.068 0.000 2.388 149 E HA 0.630 4.982 4.350 0.002 0.000 0.280 149 E C -1.809 174.865 176.600 0.123 0.000 1.019 149 E CA -0.970 55.488 56.400 0.096 0.000 0.806 149 E CB 2.049 31.837 29.700 0.147 0.000 1.246 149 E HN 0.144 nan 8.360 nan 0.000 0.443 150 L N 1.267 122.531 121.223 0.067 0.000 2.401 150 L HA 0.571 4.912 4.340 0.002 0.000 0.266 150 L C -2.451 174.311 176.870 -0.179 0.000 0.991 150 L CA -2.415 52.419 54.840 -0.010 0.000 0.818 150 L CB 2.704 44.724 42.059 -0.065 0.000 1.321 150 L HN 0.489 nan 8.230 nan 0.000 0.413 151 P HA 0.143 nan 4.420 nan 0.000 0.275 151 P C -1.013 175.963 177.300 -0.539 0.000 1.228 151 P CA -0.226 62.365 63.100 -0.848 0.000 0.786 151 P CB 1.482 32.278 31.700 -1.508 0.000 0.927 152 V N 4.344 124.005 119.914 -0.421 0.000 2.459 152 V HA 0.431 4.553 4.120 0.002 0.000 0.295 152 V C 0.605 176.532 176.094 -0.278 0.000 1.029 152 V CA -0.674 61.440 62.300 -0.310 0.000 0.874 152 V CB 1.266 32.947 31.823 -0.238 0.000 0.985 152 V HN 0.451 nan 8.190 nan 0.000 0.438 153 I N 1.067 121.494 120.570 -0.239 0.000 2.693 153 I HA 0.799 4.970 4.170 0.002 0.000 0.303 153 I C -0.195 175.878 176.117 -0.072 0.000 1.025 153 I CA -0.779 60.436 61.300 -0.143 0.000 1.086 153 I CB 1.980 39.901 38.000 -0.131 0.000 1.268 153 I HN 0.642 nan 8.210 nan 0.000 0.440 154 D N 2.423 122.823 120.400 0.000 0.000 2.478 154 D HA 0.078 4.719 4.640 0.002 0.000 0.269 154 D C 0.452 176.780 176.300 0.046 0.000 1.232 154 D CA -0.260 53.777 54.000 0.062 0.000 1.059 154 D CB 0.414 41.285 40.800 0.119 0.000 1.104 154 D HN 0.724 nan 8.370 nan 0.000 0.566 155 D N -1.237 119.202 120.400 0.066 0.000 2.348 155 D HA -0.022 4.619 4.640 0.002 0.000 0.216 155 D C 1.501 177.822 176.300 0.035 0.000 0.970 155 D CA 0.863 54.889 54.000 0.043 0.000 0.889 155 D CB -0.635 40.193 40.800 0.045 0.000 0.912 155 D HN 0.411 nan 8.370 nan 0.000 0.524 156 A N -0.067 122.777 122.820 0.040 0.000 2.238 156 A HA 0.498 4.819 4.320 0.002 0.000 0.208 156 A C 1.980 179.587 177.584 0.039 0.000 1.177 156 A CA 0.721 52.779 52.037 0.035 0.000 0.804 156 A CB -0.556 18.465 19.000 0.036 0.000 0.823 156 A HN 0.514 nan 8.150 nan 0.000 0.482 157 G N -0.779 108.046 108.800 0.041 0.000 2.175 157 G HA2 -0.219 3.742 3.960 0.002 0.000 0.244 157 G HA3 -0.219 3.742 3.960 0.002 0.000 0.244 157 G C -0.131 174.810 174.900 0.068 0.000 0.982 157 G CA 0.222 45.354 45.100 0.053 0.000 0.641 157 G HN 0.608 nan 8.290 nan 0.000 0.527 158 E N 0.017 120.251 120.200 0.057 0.000 2.289 158 E HA 0.432 4.783 4.350 0.002 0.000 0.278 158 E C 0.137 176.767 176.600 0.050 0.000 1.032 158 E CA -0.865 55.574 56.400 0.065 0.000 0.854 158 E CB 1.582 31.318 29.700 0.061 0.000 1.046 158 E HN 0.204 nan 8.360 nan 0.000 0.409 159 L N 5.552 126.816 121.223 0.068 0.000 2.530 159 L HA 0.038 4.379 4.340 0.002 0.000 0.273 159 L C 0.558 177.453 176.870 0.042 0.000 1.141 159 L CA 0.696 55.548 54.840 0.020 0.000 0.905 159 L CB -0.018 42.093 42.059 0.086 0.000 1.202 159 L HN 0.623 nan 8.230 nan 0.000 0.473 160 I N 1.955 122.537 120.570 0.020 0.000 3.941 160 I HA 0.597 4.768 4.170 0.002 0.000 0.321 160 I C 0.772 176.972 176.117 0.139 0.000 1.284 160 I CA 0.451 61.816 61.300 0.109 0.000 1.226 160 I CB -0.063 38.011 38.000 0.124 0.000 1.045 160 I HN 0.646 nan 8.210 nan 0.000 0.420 161 G N 2.112 110.919 108.800 0.012 0.000 2.344 161 G HA2 0.329 4.290 3.960 0.002 0.000 0.282 161 G HA3 0.329 4.290 3.960 0.002 0.000 0.282 161 G C -1.464 173.384 174.900 -0.086 0.000 1.281 161 G CA -0.599 44.501 45.100 0.001 0.000 0.877 161 G HN 0.544 nan 8.290 nan 0.000 0.494 162 R N -1.606 118.867 120.500 -0.045 0.000 2.836 162 R HA 0.841 5.183 4.340 0.002 0.000 0.269 162 R C -1.748 174.530 176.300 -0.037 0.000 1.010 162 R CA -0.862 55.211 56.100 -0.045 0.000 0.930 162 R CB 1.926 32.299 30.300 0.121 0.000 1.218 162 R HN 0.637 nan 8.270 nan 0.000 0.473 163 V N 1.246 121.138 119.914 -0.037 0.000 2.604 163 V HA 0.428 4.550 4.120 0.002 0.000 0.305 163 V C 0.086 176.180 176.094 0.000 0.000 1.043 163 V CA -0.597 61.689 62.300 -0.023 0.000 0.888 163 V CB 1.959 33.753 31.823 -0.049 0.000 0.995 163 V HN 1.015 nan 8.190 nan 0.000 0.429 164 T N 1.533 116.091 114.554 0.006 0.000 2.927 164 T HA 0.450 4.802 4.350 0.002 0.000 0.281 164 T C 0.898 175.592 174.700 -0.010 0.000 0.998 164 T CA -0.512 61.595 62.100 0.012 0.000 1.019 164 T CB 1.458 70.338 68.868 0.019 0.000 1.061 164 T HN 0.353 nan 8.240 nan 0.000 0.518 165 L N 0.743 121.960 121.223 -0.010 0.000 2.042 165 L HA 0.037 4.379 4.340 0.002 0.000 0.210 165 L C 2.835 179.685 176.870 -0.033 0.000 1.076 165 L CA 1.765 56.588 54.840 -0.029 0.000 0.749 165 L CB -0.961 41.082 42.059 -0.027 0.000 0.893 165 L HN 0.854 nan 8.230 nan 0.000 0.432 166 R N -0.768 119.721 120.500 -0.019 0.000 2.083 166 R HA -0.201 4.141 4.340 0.002 0.000 0.237 166 R C 2.168 178.454 176.300 -0.024 0.000 1.137 166 R CA 1.585 57.675 56.100 -0.017 0.000 0.951 166 R CB -0.423 29.875 30.300 -0.004 0.000 0.851 166 R HN 0.540 nan 8.270 nan 0.000 0.434 167 A N 0.489 123.296 122.820 -0.021 0.000 1.902 167 A HA -0.102 4.220 4.320 0.002 0.000 0.217 167 A C 2.324 179.867 177.584 -0.068 0.000 1.181 167 A CA 1.639 53.657 52.037 -0.032 0.000 0.623 167 A CB -0.720 18.272 19.000 -0.014 0.000 0.818 167 A HN 0.531 nan 8.150 nan 0.000 0.443 168 A N -0.821 121.957 122.820 -0.070 0.000 1.940 168 A HA -0.105 4.217 4.320 0.002 0.000 0.219 168 A C 2.289 179.818 177.584 -0.092 0.000 1.176 168 A CA 2.344 54.325 52.037 -0.093 0.000 0.631 168 A CB -1.262 17.684 19.000 -0.090 0.000 0.814 168 A HN 0.451 nan 8.150 nan 0.000 0.446 169 T N 0.392 114.903 114.554 -0.071 0.000 2.708 169 T HA -0.030 4.321 4.350 0.002 0.000 0.266 169 T C 2.264 176.929 174.700 -0.057 0.000 1.037 169 T CA 1.659 63.722 62.100 -0.062 0.000 1.146 169 T CB -0.577 68.264 68.868 -0.046 0.000 0.865 169 T HN 0.627 nan 8.240 nan 0.000 0.435 170 A N 1.749 124.536 122.820 -0.055 0.000 1.859 170 A HA -0.103 4.218 4.320 0.002 0.000 0.217 170 A C 2.336 179.872 177.584 -0.080 0.000 1.198 170 A CA 1.632 53.637 52.037 -0.054 0.000 0.629 170 A CB -1.173 17.800 19.000 -0.046 0.000 0.830 170 A HN 0.476 nan 8.150 nan 0.000 0.446 171 L N -0.630 120.514 121.223 -0.131 0.000 2.010 171 L HA -0.275 4.066 4.340 0.002 0.000 0.219 171 L C 2.579 179.393 176.870 -0.093 0.000 1.077 171 L CA 1.762 56.502 54.840 -0.167 0.000 0.773 171 L CB -0.962 40.965 42.059 -0.219 0.000 0.892 171 L HN 0.299 nan 8.230 nan 0.000 0.436 172 V N -0.162 119.697 119.914 -0.091 0.000 2.220 172 V HA -0.359 3.763 4.120 0.002 0.000 0.246 172 V C 2.680 178.773 176.094 -0.002 0.000 1.049 172 V CA 2.340 64.598 62.300 -0.070 0.000 1.003 172 V CB -0.692 31.083 31.823 -0.079 0.000 0.634 172 V HN 0.487 nan 8.190 nan 0.000 0.444 173 R N -0.266 120.227 120.500 -0.012 0.000 2.154 173 R HA -0.274 4.067 4.340 0.002 0.000 0.248 173 R C 2.181 178.490 176.300 0.016 0.000 1.155 173 R CA 2.256 58.358 56.100 0.004 0.000 0.979 173 R CB -0.219 30.075 30.300 -0.009 0.000 0.869 173 R HN 0.598 nan 8.270 nan 0.000 0.452 174 E N -0.599 119.606 120.200 0.009 0.000 2.031 174 E HA -0.217 4.134 4.350 0.002 0.000 0.193 174 E C 1.841 178.469 176.600 0.047 0.000 0.994 174 E CA 1.517 57.926 56.400 0.015 0.000 0.800 174 E CB -0.226 29.466 29.700 -0.013 0.000 0.752 174 E HN 0.398 nan 8.360 nan 0.000 0.447 175 H N -1.227 117.815 119.070 -0.046 0.000 2.559 175 H HA -0.126 4.431 4.556 0.002 0.000 0.273 175 H C 1.762 177.076 175.328 -0.023 0.000 1.000 175 H CA 1.573 57.600 56.048 -0.035 0.000 1.195 175 H CB -0.247 29.488 29.762 -0.046 0.000 1.368 175 H HN 0.386 nan 8.280 nan 0.000 0.592 176 Y N 0.270 120.653 120.300 0.139 0.000 2.134 176 Y HA 0.215 4.766 4.550 0.002 0.000 0.283 176 Y C 1.927 177.829 175.900 0.002 0.000 1.108 176 Y CA 0.979 59.119 58.100 0.067 0.000 1.096 176 Y CB -1.157 37.335 38.460 0.054 0.000 1.005 176 Y HN 0.527 nan 8.280 nan 0.000 0.487 177 E N 0.000 120.203 120.200 0.004 0.000 2.725 177 E HA 0.000 4.351 4.350 0.002 0.000 0.291 177 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 177 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440