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 1aqz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL XXXXXXWEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKENPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.734 177.584 0.250 0.000 1.274 1 A CA 0.000 52.150 52.037 0.188 0.000 0.836 1 A CB 0.000 19.063 19.000 0.105 0.000 0.831 2 T N 0.943 115.607 114.554 0.184 0.000 2.771 2 T HA 0.518 4.868 4.350 0.001 0.000 0.281 2 T C -1.171 173.679 174.700 0.249 0.000 0.982 2 T CA 0.022 62.260 62.100 0.230 0.000 0.978 2 T CB 0.393 69.341 68.868 0.134 0.000 0.930 2 T HN 0.313 nan 8.240 nan 0.000 0.447 3 W N 1.827 123.240 121.300 0.187 0.000 2.551 3 W HA 0.529 5.189 4.660 0.001 0.000 0.330 3 W C 0.165 176.828 176.519 0.241 0.000 1.063 3 W CA -0.565 56.909 57.345 0.215 0.000 1.222 3 W CB 1.330 30.892 29.460 0.170 0.000 1.349 3 W HN 0.371 nan 8.180 nan 0.000 0.536 4 T N 2.919 117.707 114.554 0.390 0.000 2.815 4 T HA 0.443 4.794 4.350 0.001 0.000 0.289 4 T C -0.727 174.141 174.700 0.280 0.000 1.000 4 T CA -0.434 61.842 62.100 0.293 0.000 0.958 4 T CB 0.360 69.325 68.868 0.161 0.000 0.944 4 T HN 0.307 nan 8.240 nan 0.000 0.442 5 c N 3.943 122.728 118.600 0.310 0.000 2.397 5 c HA 0.669 5.239 4.570 0.001 0.000 0.343 5 c C -0.131 174.062 174.090 0.172 0.000 1.188 5 c CA -1.069 55.395 56.329 0.225 0.000 1.992 5 c CB 0.419 43.069 42.510 0.234 0.000 2.358 5 c HN 0.660 nan 8.230 nan 0.000 0.518 6 I N 3.466 124.108 120.570 0.121 0.000 2.362 6 I HA 0.406 4.576 4.170 0.001 0.000 0.289 6 I C -0.085 176.090 176.117 0.098 0.000 0.994 6 I CA 0.033 61.392 61.300 0.099 0.000 1.158 6 I CB 0.791 38.833 38.000 0.069 0.000 1.315 6 I HN 0.727 nan 8.210 nan 0.000 0.451 7 N N 5.574 124.343 118.700 0.115 0.000 2.352 7 N HA 0.198 4.938 4.740 0.001 0.000 0.291 7 N C -0.968 174.634 175.510 0.154 0.000 1.040 7 N CA -0.447 52.681 53.050 0.131 0.000 0.864 7 N CB 2.270 40.849 38.487 0.153 0.000 1.440 7 N HN 0.594 nan 8.380 nan 0.000 0.483 8 Q N 2.131 122.026 119.800 0.159 0.000 2.296 8 Q HA 0.163 4.503 4.340 0.001 0.000 0.262 8 Q C -1.024 175.302 176.000 0.544 0.000 0.981 8 Q CA 0.202 56.156 55.803 0.251 0.000 0.905 8 Q CB 0.806 29.539 28.738 -0.008 0.000 1.186 8 Q HN 0.519 nan 8.270 nan 0.000 0.399 9 Q N 2.390 122.487 119.800 0.495 0.000 2.372 9 Q HA 0.366 4.707 4.340 0.001 0.000 0.273 9 Q C -1.198 174.826 176.000 0.040 0.000 1.078 9 Q CA -0.784 55.183 55.803 0.273 0.000 0.806 9 Q CB 2.187 31.008 28.738 0.138 0.000 1.332 9 Q HN 0.587 nan 8.270 nan 0.000 0.435 18 E N 0.320 120.691 120.200 0.284 0.000 2.366 18 E HA 0.136 4.486 4.350 0.001 0.000 0.266 18 E C -0.305 176.408 176.600 0.189 0.000 1.051 18 E CA 0.057 56.570 56.400 0.187 0.000 0.884 18 E CB 1.408 31.178 29.700 0.116 0.000 1.006 18 E HN 0.117 nan 8.360 nan 0.000 0.417 19 D N 2.837 123.312 120.400 0.126 0.000 2.365 19 D HA 0.124 4.764 4.640 0.001 0.000 0.237 19 D C -0.303 176.054 176.300 0.094 0.000 1.190 19 D CA -0.097 53.964 54.000 0.102 0.000 0.867 19 D CB 0.858 41.697 40.800 0.064 0.000 1.050 19 D HN 0.156 nan 8.370 nan 0.000 0.491 20 K N 2.523 122.988 120.400 0.107 0.000 2.143 20 K HA 0.370 4.691 4.320 0.001 0.000 0.272 20 K C 0.362 177.018 176.600 0.094 0.000 1.001 20 K CA -0.593 55.752 56.287 0.095 0.000 0.915 20 K CB 2.150 34.712 32.500 0.104 0.000 1.047 20 K HN 0.175 nan 8.250 nan 0.000 0.458 21 R N 2.606 123.154 120.500 0.080 0.000 2.346 21 R HA 0.463 4.803 4.340 0.001 0.000 0.311 21 R C -0.413 175.935 176.300 0.079 0.000 0.983 21 R CA -0.651 55.501 56.100 0.086 0.000 0.880 21 R CB 0.830 31.171 30.300 0.069 0.000 1.100 21 R HN 0.397 nan 8.270 nan 0.000 0.453 22 L N 4.571 125.862 121.223 0.113 0.000 2.365 22 L HA 0.565 4.905 4.340 0.001 0.000 0.273 22 L C -0.556 176.330 176.870 0.027 0.000 1.000 22 L CA -0.773 54.095 54.840 0.047 0.000 0.819 22 L CB 1.757 43.918 42.059 0.170 0.000 1.284 22 L HN 0.351 nan 8.230 nan 0.000 0.418 23 L N 2.784 123.886 121.223 -0.202 0.000 2.346 23 L HA 0.601 4.941 4.340 0.001 0.000 0.274 23 L C -1.345 175.254 176.870 -0.451 0.000 1.007 23 L CA -0.783 53.990 54.840 -0.110 0.000 0.818 23 L CB 1.825 43.871 42.059 -0.021 0.000 1.284 23 L HN 0.436 nan 8.230 nan 0.000 0.424 24 Y N -0.144 120.239 120.300 0.138 0.000 2.524 24 Y HA 0.320 4.870 4.550 0.001 0.000 0.347 24 Y C 0.188 176.170 175.900 0.138 0.000 1.005 24 Y CA -0.785 57.380 58.100 0.108 0.000 1.025 24 Y CB 2.290 40.786 38.460 0.060 0.000 1.275 24 Y HN 0.473 nan 8.280 nan 0.000 0.460 25 S N 1.794 117.618 115.700 0.207 0.000 2.475 25 S HA 0.117 4.588 4.470 0.001 0.000 0.281 25 S C 0.903 175.563 174.600 0.099 0.000 1.198 25 S CA -0.483 57.808 58.200 0.151 0.000 1.063 25 S CB 1.337 64.588 63.200 0.085 0.000 0.972 25 S HN 0.910 nan 8.310 nan 0.000 0.486 26 Q N 4.280 124.140 119.800 0.100 0.000 2.096 26 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 26 Q C 2.067 177.906 176.000 -0.269 0.000 0.982 26 Q CA 1.815 57.539 55.803 -0.132 0.000 0.850 26 Q CB -0.462 28.238 28.738 -0.063 0.000 0.901 26 Q HN 0.984 nan 8.270 nan 0.000 0.422 27 A N 0.872 123.608 122.820 -0.140 0.000 1.933 27 A HA -0.209 4.112 4.320 0.001 0.000 0.218 27 A C 1.932 179.446 177.584 -0.117 0.000 1.175 27 A CA 1.661 53.618 52.037 -0.134 0.000 0.628 27 A CB -0.336 18.632 19.000 -0.054 0.000 0.814 27 A HN 0.325 nan 8.150 nan 0.000 0.444 28 K N -0.454 119.911 120.400 -0.058 0.000 2.057 28 K HA -0.003 4.317 4.320 0.001 0.000 0.206 28 K C 2.347 178.915 176.600 -0.053 0.000 1.050 28 K CA 1.046 57.323 56.287 -0.016 0.000 0.935 28 K CB -0.296 32.232 32.500 0.047 0.000 0.715 28 K HN 0.429 nan 8.250 nan 0.000 0.439 29 A N 1.666 124.433 122.820 -0.088 0.000 1.902 29 A HA -0.199 4.121 4.320 0.001 0.000 0.217 29 A C 1.923 179.379 177.584 -0.214 0.000 1.181 29 A CA 1.444 53.413 52.037 -0.114 0.000 0.623 29 A CB -0.359 18.567 19.000 -0.124 0.000 0.818 29 A HN 0.270 nan 8.150 nan 0.000 0.443 30 E N -0.574 119.424 120.200 -0.336 0.000 2.051 30 E HA -0.156 4.194 4.350 0.001 0.000 0.192 30 E C 2.298 178.562 176.600 -0.559 0.000 0.991 30 E CA 1.245 57.367 56.400 -0.464 0.000 0.799 30 E CB -0.219 29.191 29.700 -0.483 0.000 0.748 30 E HN 0.591 nan 8.360 nan 0.000 0.449 31 S N 0.695 116.200 115.700 -0.325 0.000 2.383 31 S HA -0.195 4.275 4.470 0.001 0.000 0.229 31 S C 1.588 175.931 174.600 -0.429 0.000 1.030 31 S CA 1.661 59.683 58.200 -0.297 0.000 1.002 31 S CB -0.349 62.785 63.200 -0.110 0.000 0.829 31 S HN 0.261 nan 8.310 nan 0.000 0.467 32 N N 0.792 119.350 118.700 -0.236 0.000 2.104 32 N HA -0.124 4.616 4.740 0.001 0.000 0.190 32 N C 2.060 177.364 175.510 -0.343 0.000 1.024 32 N CA 1.559 54.546 53.050 -0.105 0.000 0.853 32 N CB -0.271 38.265 38.487 0.083 0.000 1.008 32 N HN 0.628 nan 8.380 nan 0.000 0.424 33 S N 0.233 115.595 115.700 -0.563 0.000 2.399 33 S HA -0.155 4.315 4.470 0.001 0.000 0.231 33 S C 1.517 175.672 174.600 -0.741 0.000 1.022 33 S CA 0.986 58.607 58.200 -0.964 0.000 0.983 33 S CB -0.638 61.696 63.200 -1.443 0.000 0.803 33 S HN 0.451 nan 8.310 nan 0.000 0.480 34 H N 0.252 119.016 119.070 -0.510 0.000 2.423 34 H HA 0.048 4.605 4.556 0.001 0.000 0.297 34 H C 1.817 176.988 175.328 -0.261 0.000 1.075 34 H CA 1.653 57.471 56.048 -0.384 0.000 1.342 34 H CB -0.128 29.402 29.762 -0.387 0.000 1.395 34 H HN 0.663 nan 8.280 nan 0.000 0.530 35 H N -0.272 118.768 119.070 -0.050 0.000 2.551 35 H HA 0.281 4.837 4.556 0.001 0.000 0.266 35 H C 0.956 176.216 175.328 -0.113 0.000 0.964 35 H CA -0.273 55.764 56.048 -0.019 0.000 1.180 35 H CB 0.476 30.276 29.762 0.063 0.000 1.408 35 H HN 0.234 nan 8.280 nan 0.000 0.563 36 A N 2.232 124.880 122.820 -0.287 0.000 2.445 36 A HA 0.212 4.533 4.320 0.001 0.000 0.242 36 A C -2.082 175.273 177.584 -0.383 0.000 1.075 36 A CA -1.228 50.455 52.037 -0.589 0.000 0.777 36 A CB 0.121 18.460 19.000 -1.101 0.000 1.013 36 A HN 0.062 nan 8.150 nan 0.000 0.493 37 P HA 0.233 nan 4.420 nan 0.000 0.274 37 P C -0.592 176.640 177.300 -0.113 0.000 1.237 37 P CA -0.401 62.526 63.100 -0.289 0.000 0.793 37 P CB 0.412 31.882 31.700 -0.382 0.000 0.977 38 L N 2.074 123.300 121.223 0.006 0.000 2.449 38 L HA 0.351 4.692 4.340 0.001 0.000 0.255 38 L C -0.177 176.777 176.870 0.139 0.000 1.167 38 L CA 0.500 55.420 54.840 0.133 0.000 1.090 38 L CB -1.372 40.794 42.059 0.179 0.000 1.385 38 L HN 0.467 nan 8.230 nan 0.000 0.411 39 S N 0.197 115.942 115.700 0.074 0.000 2.638 39 S HA 0.613 5.083 4.470 0.001 0.000 0.274 39 S C -1.188 173.451 174.600 0.065 0.000 1.157 39 S CA -1.003 57.219 58.200 0.036 0.000 0.826 39 S CB 1.929 65.151 63.200 0.037 0.000 1.139 39 S HN 0.256 nan 8.310 nan 0.000 0.474 40 D N -0.029 120.405 120.400 0.057 0.000 2.461 40 D HA 0.522 5.163 4.640 0.001 0.000 0.240 40 D C 1.120 177.499 176.300 0.132 0.000 1.094 40 D CA 0.606 54.684 54.000 0.131 0.000 0.868 40 D CB 0.271 41.130 40.800 0.099 0.000 1.062 40 D HN 1.325 nan 8.370 nan 0.000 0.530 41 G N 4.064 112.971 108.800 0.179 0.000 2.258 41 G HA2 -0.348 3.612 3.960 0.001 0.000 0.274 41 G HA3 -0.348 3.612 3.960 0.001 0.000 0.274 41 G C 0.934 175.889 174.900 0.093 0.000 1.021 41 G CA 0.572 45.749 45.100 0.128 0.000 0.798 41 G HN 0.506 nan 8.290 nan 0.000 0.507 42 K N 0.484 120.945 120.400 0.101 0.000 2.437 42 K HA 0.311 4.631 4.320 0.001 0.000 0.205 42 K C 1.312 177.983 176.600 0.119 0.000 1.026 42 K CA 0.743 57.081 56.287 0.085 0.000 1.153 42 K CB 0.298 32.835 32.500 0.061 0.000 0.863 42 K HN 0.622 nan 8.250 nan 0.000 0.502 43 T N -5.586 109.068 114.554 0.165 0.000 2.949 43 T HA 0.431 4.781 4.350 0.001 0.000 0.287 43 T C 1.435 176.263 174.700 0.214 0.000 1.034 43 T CA -0.600 61.645 62.100 0.241 0.000 1.018 43 T CB 1.652 70.746 68.868 0.378 0.000 1.135 43 T HN 0.006 nan 8.240 nan 0.000 0.532 44 G N 0.643 109.579 108.800 0.226 0.000 2.442 44 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 44 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 44 G C 1.657 176.664 174.900 0.178 0.000 1.141 44 G CA 1.181 46.380 45.100 0.166 0.000 0.763 44 G HN 1.030 nan 8.290 nan 0.000 0.554 45 S N -0.415 115.446 115.700 0.270 0.000 2.501 45 S HA 0.112 4.583 4.470 0.001 0.000 0.220 45 S C 1.588 176.313 174.600 0.207 0.000 0.997 45 S CA 1.274 59.666 58.200 0.320 0.000 0.919 45 S CB -0.131 63.410 63.200 0.568 0.000 0.778 45 S HN 1.629 nan 8.310 nan 0.000 0.523 46 S N -1.787 114.002 115.700 0.149 0.000 2.659 46 S HA -0.174 4.297 4.470 0.001 0.000 0.264 46 S C -0.326 174.220 174.600 -0.090 0.000 1.310 46 S CA 0.353 58.535 58.200 -0.030 0.000 1.262 46 S CB -2.698 60.393 63.200 -0.182 0.000 1.548 46 S HN 0.648 nan 8.310 nan 0.000 0.657 47 Y N 2.606 123.129 120.300 0.371 0.000 2.409 47 Y HA 0.756 5.306 4.550 0.001 0.000 0.339 47 Y C -2.164 174.057 175.900 0.535 0.000 1.033 47 Y CA -2.105 56.216 58.100 0.368 0.000 1.094 47 Y CB 1.422 39.936 38.460 0.091 0.000 1.210 47 Y HN 0.046 nan 8.280 nan 0.000 0.456 48 P HA 0.189 nan 4.420 nan 0.000 0.276 48 P C -1.172 176.348 177.300 0.367 0.000 1.244 48 P CA 0.001 63.453 63.100 0.586 0.000 0.801 48 P CB 1.298 33.273 31.700 0.460 0.000 1.006 49 H N -2.082 117.163 119.070 0.292 0.000 2.985 49 H HA 0.466 5.023 4.556 0.001 0.000 0.360 49 H C -1.218 174.282 175.328 0.286 0.000 1.221 49 H CA -1.118 55.056 56.048 0.210 0.000 1.121 49 H CB -0.053 29.763 29.762 0.091 0.000 1.854 49 H HN 0.349 nan 8.280 nan 0.000 0.551 50 W N 3.361 124.809 121.300 0.247 0.000 2.295 50 W HA 0.184 4.844 4.660 0.000 0.000 0.335 50 W C -1.204 175.450 176.519 0.225 0.000 1.351 50 W CA -0.907 56.511 57.345 0.121 0.000 1.273 50 W CB -0.048 29.264 29.460 -0.248 0.000 1.214 50 W HN 0.501 nan 8.180 nan 0.000 0.563 51 F N 8.047 128.045 119.950 0.080 0.000 2.332 51 F HA 0.215 4.742 4.527 0.000 0.000 0.368 51 F C 1.631 177.187 175.800 -0.406 0.000 1.110 51 F CA -0.578 57.330 58.000 -0.154 0.000 1.087 51 F CB 0.620 39.581 39.000 -0.065 0.000 1.235 51 F HN 0.433 nan 8.300 nan 0.000 0.470 52 T N 1.145 114.958 114.554 -1.235 0.000 2.833 52 T HA -0.164 4.186 4.350 0.001 0.000 0.269 52 T C 1.262 175.535 174.700 -0.712 0.000 1.054 52 T CA 1.453 62.825 62.100 -1.215 0.000 1.135 52 T CB -0.470 67.722 68.868 -1.126 0.000 0.869 52 T HN 0.710 nan 8.240 nan 0.000 0.466 53 N N 0.901 118.911 118.700 -1.149 0.000 2.714 53 N HA -0.179 4.562 4.740 0.001 0.000 0.250 53 N C 0.939 176.237 175.510 -0.354 0.000 1.117 53 N CA 1.579 54.192 53.050 -0.729 0.000 0.719 53 N CB -1.569 36.744 38.487 -0.290 0.000 1.081 53 N HN 1.247 nan 8.380 nan 0.000 0.557 54 G N -3.176 105.383 108.800 -0.402 0.000 2.176 54 G HA2 -0.331 3.630 3.960 0.001 0.000 0.253 54 G HA3 -0.331 3.630 3.960 0.001 0.000 0.253 54 G C -0.039 174.608 174.900 -0.422 0.000 0.979 54 G CA 0.464 45.331 45.100 -0.389 0.000 0.641 54 G HN 0.485 nan 8.290 nan 0.000 0.530 55 Y N 1.493 121.672 120.300 -0.201 0.000 2.488 55 Y HA 0.557 5.107 4.550 0.000 0.000 0.325 55 Y C 0.777 176.633 175.900 -0.073 0.000 1.204 55 Y CA -0.378 57.669 58.100 -0.089 0.000 1.229 55 Y CB 1.002 39.462 38.460 0.001 0.000 1.274 55 Y HN 0.273 nan 8.280 nan 0.000 0.493 56 D N -0.675 119.855 120.400 0.216 0.000 2.478 56 D HA 0.194 4.835 4.640 0.001 0.000 0.263 56 D C 1.309 177.813 176.300 0.341 0.000 1.153 56 D CA -0.513 53.612 54.000 0.208 0.000 1.038 56 D CB 0.519 41.392 40.800 0.122 0.000 1.120 56 D HN 0.662 nan 8.370 nan 0.000 0.564 57 G N -0.994 107.999 108.800 0.322 0.000 2.498 57 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 57 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 57 G C 0.875 175.815 174.900 0.067 0.000 1.119 57 G CA 0.373 45.576 45.100 0.171 0.000 0.766 57 G HN 0.638 nan 8.290 nan 0.000 0.552 58 N N -0.336 118.415 118.700 0.086 0.000 2.336 58 N HA 0.314 5.054 4.740 0.001 0.000 0.189 58 N C 1.371 176.913 175.510 0.054 0.000 1.113 58 N CA 0.445 53.523 53.050 0.047 0.000 0.858 58 N CB 0.453 38.970 38.487 0.050 0.000 0.970 58 N HN 0.284 nan 8.380 nan 0.000 0.471 59 G N 0.857 109.709 108.800 0.086 0.000 2.132 59 G HA2 -0.280 3.680 3.960 0.001 0.000 0.228 59 G HA3 -0.280 3.680 3.960 0.001 0.000 0.228 59 G C -0.236 174.789 174.900 0.210 0.000 1.000 59 G CA -0.276 44.852 45.100 0.047 0.000 0.693 59 G HN 0.237 nan 8.290 nan 0.000 0.515 60 K N 0.227 120.779 120.400 0.253 0.000 2.185 60 K HA 0.540 4.860 4.320 0.001 0.000 0.269 60 K C 0.222 176.956 176.600 0.224 0.000 0.987 60 K CA -0.941 55.479 56.287 0.222 0.000 0.865 60 K CB 1.604 34.172 32.500 0.113 0.000 1.090 60 K HN 0.061 nan 8.250 nan 0.000 0.450 61 L N 5.301 126.582 121.223 0.096 0.000 2.360 61 L HA 0.172 4.513 4.340 0.001 0.000 0.276 61 L C -0.205 176.592 176.870 -0.122 0.000 1.121 61 L CA -0.225 54.504 54.840 -0.185 0.000 0.845 61 L CB 0.377 42.288 42.059 -0.247 0.000 1.143 61 L HN 0.568 nan 8.230 nan 0.000 0.452 62 I N 4.842 125.316 120.570 -0.160 0.000 2.618 62 I HA -0.011 4.160 4.170 0.001 0.000 0.284 62 I C 0.911 176.963 176.117 -0.108 0.000 1.146 62 I CA 0.129 61.363 61.300 -0.110 0.000 1.425 62 I CB -0.139 37.785 38.000 -0.127 0.000 1.383 62 I HN 0.584 nan 8.210 nan 0.000 0.562 63 K N 4.572 124.929 120.400 -0.072 0.000 2.472 63 K HA 0.152 4.473 4.320 0.001 0.000 0.280 63 K C 1.057 177.615 176.600 -0.069 0.000 1.028 63 K CA 1.000 57.250 56.287 -0.062 0.000 1.045 63 K CB 0.079 32.554 32.500 -0.042 0.000 0.902 63 K HN 0.932 nan 8.250 nan 0.000 0.478 64 G N 3.684 112.442 108.800 -0.070 0.000 2.195 64 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 64 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 64 G C -0.044 174.806 174.900 -0.083 0.000 0.984 64 G CA -0.080 44.980 45.100 -0.067 0.000 0.633 64 G HN 0.636 nan 8.290 nan 0.000 0.525 65 R N 0.720 121.152 120.500 -0.113 0.000 2.404 65 R HA 0.538 4.878 4.340 0.001 0.000 0.291 65 R C -0.653 175.555 176.300 -0.154 0.000 1.025 65 R CA 0.048 56.064 56.100 -0.140 0.000 0.991 65 R CB 0.970 31.163 30.300 -0.179 0.000 1.053 65 R HN 0.159 nan 8.270 nan 0.000 0.479 66 T N 4.678 119.152 114.554 -0.135 0.000 2.788 66 T HA 0.305 4.655 4.350 0.001 0.000 0.296 66 T C -2.249 172.372 174.700 -0.132 0.000 1.009 66 T CA -1.534 60.494 62.100 -0.120 0.000 0.949 66 T CB 1.528 70.347 68.868 -0.082 0.000 0.946 66 T HN 0.329 nan 8.240 nan 0.000 0.453 67 P HA 0.360 nan 4.420 nan 0.000 0.275 67 P C -0.230 177.024 177.300 -0.077 0.000 1.228 67 P CA -0.673 62.361 63.100 -0.110 0.000 0.786 67 P CB 0.573 32.238 31.700 -0.059 0.000 0.927 68 I N 1.873 122.391 120.570 -0.087 0.000 2.556 68 I HA 0.091 4.261 4.170 0.001 0.000 0.284 68 I C 1.073 176.980 176.117 -0.350 0.000 1.114 68 I CA -0.216 60.939 61.300 -0.243 0.000 1.418 68 I CB 0.325 38.101 38.000 -0.373 0.000 1.394 68 I HN 0.295 nan 8.210 nan 0.000 0.552 69 K N 6.151 126.370 120.400 -0.300 0.000 2.240 69 K HA 0.275 4.595 4.320 0.001 0.000 0.271 69 K C -0.329 176.107 176.600 -0.275 0.000 1.018 69 K CA -0.389 55.791 56.287 -0.178 0.000 0.874 69 K CB 0.780 33.250 32.500 -0.051 0.000 1.098 69 K HN 0.400 nan 8.250 nan 0.000 0.458 70 F N 2.022 122.028 119.950 0.093 0.000 2.619 70 F HA 0.219 4.746 4.527 0.000 0.000 0.293 70 F C 1.611 177.473 175.800 0.104 0.000 1.119 70 F CA 0.513 58.569 58.000 0.092 0.000 1.445 70 F CB 0.580 39.610 39.000 0.049 0.000 1.119 70 F HN 0.965 nan 8.300 nan 0.000 0.573 71 G N 1.021 109.965 108.800 0.240 0.000 2.132 71 G HA2 -0.242 3.718 3.960 0.001 0.000 0.228 71 G HA3 -0.242 3.718 3.960 0.001 0.000 0.228 71 G C -0.031 174.969 174.900 0.167 0.000 1.000 71 G CA -0.305 44.901 45.100 0.176 0.000 0.693 71 G HN 0.338 nan 8.290 nan 0.000 0.515 72 K N -0.893 119.611 120.400 0.172 0.000 2.464 72 K HA 0.716 5.037 4.320 0.001 0.000 0.253 72 K C 1.254 177.915 176.600 0.100 0.000 0.933 72 K CA -0.418 55.943 56.287 0.123 0.000 0.801 72 K CB 1.899 34.464 32.500 0.109 0.000 1.271 72 K HN 0.342 nan 8.250 nan 0.000 0.430 73 A N 1.945 124.805 122.820 0.067 0.000 1.883 73 A HA -0.211 4.110 4.320 0.001 0.000 0.217 73 A C 1.416 179.019 177.584 0.032 0.000 1.186 73 A CA 1.899 53.964 52.037 0.047 0.000 0.624 73 A CB -0.346 18.668 19.000 0.024 0.000 0.822 73 A HN 0.797 nan 8.150 nan 0.000 0.444 74 D N -0.771 119.638 120.400 0.015 0.000 2.178 74 D HA -0.098 4.542 4.640 0.001 0.000 0.201 74 D C 1.981 178.291 176.300 0.017 0.000 0.980 74 D CA 1.252 55.248 54.000 -0.006 0.000 0.842 74 D CB -0.367 40.420 40.800 -0.021 0.000 0.948 74 D HN 0.473 nan 8.370 nan 0.000 0.472 75 c N 0.564 119.183 118.600 0.032 0.000 2.475 75 c HA -0.021 4.549 4.570 0.001 0.000 0.279 75 c C 1.926 176.124 174.090 0.180 0.000 1.322 75 c CA 0.221 56.571 56.329 0.035 0.000 1.734 75 c CB -0.300 42.193 42.510 -0.029 0.000 2.005 75 c HN 0.270 nan 8.230 nan 0.000 0.495 76 D N 0.506 121.016 120.400 0.183 0.000 2.354 76 D HA 0.009 4.649 4.640 0.001 0.000 0.209 76 D C 1.055 177.427 176.300 0.119 0.000 1.015 76 D CA 0.200 54.317 54.000 0.195 0.000 0.867 76 D CB -0.222 40.685 40.800 0.180 0.000 0.933 76 D HN 0.661 nan 8.370 nan 0.000 0.520 77 R N 2.038 122.582 120.500 0.073 0.000 2.594 77 R HA 0.265 4.606 4.340 0.001 0.000 0.272 77 R C -2.435 173.858 176.300 -0.012 0.000 1.074 77 R CA -1.102 55.019 56.100 0.036 0.000 1.105 77 R CB -0.347 29.955 30.300 0.004 0.000 1.008 77 R HN -0.163 nan 8.270 nan 0.000 0.472 78 P HA 0.109 nan 4.420 nan 0.000 0.271 78 P C -2.398 174.846 177.300 -0.094 0.000 1.218 78 P CA -1.276 61.602 63.100 -0.370 0.000 0.780 78 P CB 0.355 31.855 31.700 -0.333 0.000 0.901 79 P HA 0.167 nan 4.420 nan 0.000 0.274 79 P C -0.653 176.473 177.300 -0.291 0.000 1.237 79 P CA -0.119 62.902 63.100 -0.131 0.000 0.793 79 P CB 0.551 32.314 31.700 0.105 0.000 0.977 80 K N 1.748 121.804 120.400 -0.574 0.000 2.616 80 K HA 0.291 4.612 4.320 0.001 0.000 0.241 80 K C -1.419 175.046 176.600 -0.224 0.000 0.961 80 K CA -0.428 55.612 56.287 -0.411 0.000 0.942 80 K CB 0.076 32.240 32.500 -0.560 0.000 1.153 80 K HN 0.512 nan 8.250 nan 0.000 0.452 81 H N 2.994 121.832 119.070 -0.387 0.000 2.991 81 H HA 0.444 5.001 4.556 0.000 0.000 0.304 81 H C -0.996 173.998 175.328 -0.555 0.000 1.040 81 H CA -0.317 55.314 56.048 -0.695 0.000 1.410 81 H CB 1.030 29.830 29.762 -1.604 0.000 1.529 81 H HN 0.646 nan 8.280 nan 0.000 0.509 82 S N 3.492 118.828 115.700 -0.606 0.000 2.661 82 S HA 0.027 4.497 4.470 0.001 0.000 0.265 82 S C 1.283 175.599 174.600 -0.474 0.000 1.225 82 S CA -0.774 57.186 58.200 -0.399 0.000 0.986 82 S CB 1.013 64.065 63.200 -0.246 0.000 1.008 82 S HN 0.678 nan 8.310 nan 0.000 0.565 83 Q N 1.963 121.615 119.800 -0.247 0.000 2.321 83 Q HA -0.279 4.061 4.340 0.001 0.000 0.226 83 Q C 0.920 176.792 176.000 -0.213 0.000 1.090 83 Q CA 2.430 58.129 55.803 -0.173 0.000 0.968 83 Q CB -1.158 27.507 28.738 -0.123 0.000 1.036 83 Q HN 0.905 nan 8.270 nan 0.000 0.505 84 N N -0.590 117.959 118.700 -0.251 0.000 2.275 84 N HA 0.264 5.005 4.740 0.001 0.000 0.236 84 N C 0.629 175.923 175.510 -0.360 0.000 1.154 84 N CA 0.689 53.604 53.050 -0.225 0.000 0.866 84 N CB 0.746 39.159 38.487 -0.123 0.000 1.093 84 N HN 0.521 nan 8.380 nan 0.000 0.515 85 G N 0.371 108.733 108.800 -0.730 0.000 2.153 85 G HA2 -0.314 3.646 3.960 0.001 0.000 0.252 85 G HA3 -0.314 3.646 3.960 0.001 0.000 0.252 85 G C 0.440 175.133 174.900 -0.345 0.000 0.994 85 G CA 0.614 45.224 45.100 -0.818 0.000 0.698 85 G HN 0.437 nan 8.290 nan 0.000 0.521 86 M N 0.463 119.918 119.600 -0.241 0.000 2.306 86 M HA 0.275 4.756 4.480 0.001 0.000 0.292 86 M C 1.654 177.936 176.300 -0.029 0.000 1.018 86 M CA 0.430 55.681 55.300 -0.082 0.000 1.007 86 M CB 0.702 33.264 32.600 -0.065 0.000 1.510 86 M HN 0.348 nan 8.290 nan 0.000 0.537 87 G N 1.569 110.325 108.800 -0.073 0.000 2.464 87 G HA2 -0.114 3.846 3.960 0.001 0.000 0.231 87 G HA3 -0.114 3.846 3.960 0.001 0.000 0.231 87 G C 0.772 175.686 174.900 0.022 0.000 1.267 87 G CA -0.118 44.958 45.100 -0.040 0.000 0.863 87 G HN 0.612 nan 8.290 nan 0.000 0.559 88 K N -0.031 120.377 120.400 0.012 0.000 2.280 88 K HA -0.053 4.268 4.320 0.001 0.000 0.202 88 K C 0.198 176.816 176.600 0.030 0.000 1.047 88 K CA 1.678 57.978 56.287 0.022 0.000 0.942 88 K CB 0.323 32.828 32.500 0.008 0.000 0.739 88 K HN 0.377 nan 8.250 nan 0.000 0.457 89 D N 1.059 121.483 120.400 0.039 0.000 2.599 89 D HA 0.113 4.753 4.640 0.001 0.000 0.249 89 D C -0.801 175.564 176.300 0.108 0.000 1.313 89 D CA -0.265 53.772 54.000 0.062 0.000 0.815 89 D CB 0.394 41.227 40.800 0.054 0.000 1.077 89 D HN 0.150 nan 8.370 nan 0.000 0.492 90 D N 1.777 122.241 120.400 0.106 0.000 2.399 90 D HA 0.057 4.697 4.640 0.001 0.000 0.241 90 D C 0.624 177.047 176.300 0.204 0.000 1.133 90 D CA 0.610 54.687 54.000 0.128 0.000 0.890 90 D CB 0.555 41.476 40.800 0.201 0.000 1.201 90 D HN 0.290 nan 8.370 nan 0.000 0.432 91 H N 0.030 119.192 119.070 0.153 0.000 3.149 91 H HA 0.429 4.985 4.556 0.001 0.000 0.334 91 H C -1.394 174.014 175.328 0.133 0.000 1.000 91 H CA -0.898 55.170 56.048 0.033 0.000 1.415 91 H CB 0.128 29.886 29.762 -0.007 0.000 1.819 91 H HN 0.513 nan 8.280 nan 0.000 0.486 92 Y N 1.083 121.488 120.300 0.176 0.000 2.764 92 Y HA 0.566 5.116 4.550 0.001 0.000 0.331 92 Y C -1.856 174.148 175.900 0.173 0.000 1.280 92 Y CA -1.596 56.580 58.100 0.127 0.000 1.065 92 Y CB 1.086 39.529 38.460 -0.028 0.000 1.319 92 Y HN 0.470 nan 8.280 nan 0.000 0.453 93 L N 2.756 124.248 121.223 0.449 0.000 2.334 93 L HA 0.561 4.901 4.340 0.001 0.000 0.277 93 L C -0.584 176.478 176.870 0.320 0.000 1.075 93 L CA -0.737 54.251 54.840 0.246 0.000 0.804 93 L CB 1.347 43.584 42.059 0.297 0.000 1.174 93 L HN 0.543 nan 8.230 nan 0.000 0.438 94 L N 2.674 123.840 121.223 -0.095 0.000 2.334 94 L HA 0.483 4.823 4.340 0.001 0.000 0.273 94 L C -0.243 176.440 176.870 -0.312 0.000 1.013 94 L CA -0.607 54.121 54.840 -0.187 0.000 0.816 94 L CB 2.217 43.965 42.059 -0.518 0.000 1.278 94 L HN 0.670 nan 8.230 nan 0.000 0.431 95 E N 1.741 121.850 120.200 -0.151 0.000 2.199 95 E HA 0.567 4.917 4.350 0.001 0.000 0.269 95 E C -1.651 174.976 176.600 0.045 0.000 0.899 95 E CA -0.624 55.674 56.400 -0.170 0.000 0.772 95 E CB 2.671 32.193 29.700 -0.297 0.000 1.155 95 E HN 0.304 nan 8.360 nan 0.000 0.408 96 F N 2.422 122.309 119.950 -0.107 0.000 2.569 96 F HA 0.445 4.972 4.527 0.001 0.000 0.312 96 F C -2.683 172.883 175.800 -0.390 0.000 1.109 96 F CA -2.418 55.510 58.000 -0.120 0.000 0.919 96 F CB 2.347 41.421 39.000 0.123 0.000 1.211 96 F HN 0.346 nan 8.300 nan 0.000 0.446 97 P HA 0.157 nan 4.420 nan 0.000 0.266 97 P C -1.033 175.775 177.300 -0.821 0.000 1.195 97 P CA 0.240 62.657 63.100 -1.139 0.000 0.768 97 P CB 0.837 31.629 31.700 -1.513 0.000 0.838 98 T N 2.388 116.402 114.554 -0.901 0.000 2.916 98 T HA 0.724 5.074 4.350 0.001 0.000 0.305 98 T C -1.585 172.688 174.700 -0.713 0.000 1.119 98 T CA -0.430 61.326 62.100 -0.574 0.000 1.008 98 T CB 0.298 68.999 68.868 -0.279 0.000 1.129 98 T HN 0.026 nan 8.240 nan 0.000 0.480 99 F N 2.668 122.706 119.950 0.147 0.000 2.603 99 F HA 0.483 5.010 4.527 0.000 0.000 0.317 99 F C -1.688 174.218 175.800 0.176 0.000 1.066 99 F CA -2.238 55.905 58.000 0.238 0.000 0.941 99 F CB 1.474 40.568 39.000 0.158 0.000 1.291 99 F HN 0.340 nan 8.300 nan 0.000 0.472 100 P HA -0.138 nan 4.420 nan 0.000 0.218 100 P C 0.678 178.010 177.300 0.053 0.000 1.149 100 P CA 1.439 64.443 63.100 -0.159 0.000 0.817 100 P CB 0.029 31.587 31.700 -0.237 0.000 0.785 101 D N -1.877 118.624 120.400 0.168 0.000 2.363 101 D HA 0.037 4.677 4.640 0.001 0.000 0.220 101 D C 1.505 177.922 176.300 0.195 0.000 0.994 101 D CA 0.871 54.968 54.000 0.163 0.000 0.890 101 D CB -1.118 39.773 40.800 0.152 0.000 0.906 101 D HN 0.196 nan 8.370 nan 0.000 0.530 102 G N 0.383 109.322 108.800 0.232 0.000 2.184 102 G HA2 -0.347 3.613 3.960 0.001 0.000 0.264 102 G HA3 -0.347 3.613 3.960 0.001 0.000 0.264 102 G C 0.270 175.290 174.900 0.199 0.000 0.975 102 G CA 0.576 45.790 45.100 0.191 0.000 0.642 102 G HN 0.930 nan 8.290 nan 0.000 0.536 103 H N 0.612 119.805 119.070 0.205 0.000 2.852 103 H HA 0.533 5.089 4.556 0.000 0.000 0.362 103 H C -0.290 175.209 175.328 0.285 0.000 1.122 103 H CA -0.006 56.143 56.048 0.168 0.000 1.419 103 H CB 0.715 30.503 29.762 0.043 0.000 1.401 103 H HN 0.133 nan 8.280 nan 0.000 0.609 104 D N 2.344 122.871 120.400 0.212 0.000 2.336 104 D HA -0.010 4.630 4.640 0.001 0.000 0.249 104 D C -0.333 176.173 176.300 0.344 0.000 1.213 104 D CA -0.089 54.093 54.000 0.303 0.000 0.870 104 D CB 0.140 41.137 40.800 0.328 0.000 1.076 104 D HN 0.524 nan 8.370 nan 0.000 0.483 105 Y N 2.390 122.862 120.300 0.287 0.000 2.712 105 Y HA -0.100 4.451 4.550 0.000 0.000 0.333 105 Y C 0.533 176.624 175.900 0.319 0.000 1.225 105 Y CA 0.104 58.361 58.100 0.261 0.000 1.499 105 Y CB 0.499 38.965 38.460 0.009 0.000 1.288 105 Y HN 0.014 nan 8.280 nan 0.000 0.575 106 K N 8.158 128.273 120.400 -0.475 0.000 2.083 106 K HA 0.046 4.367 4.320 0.001 0.000 0.246 106 K C 0.282 176.635 176.600 -0.412 0.000 1.160 106 K CA 0.075 56.111 56.287 -0.419 0.000 1.060 106 K CB -1.290 30.991 32.500 -0.365 0.000 1.417 106 K HN 0.652 nan 8.250 nan 0.000 0.329 107 F N -0.864 119.171 119.950 0.142 0.000 2.408 107 F HA -0.056 4.471 4.527 0.000 0.000 0.300 107 F C 0.861 176.809 175.800 0.247 0.000 1.090 107 F CA 0.831 59.065 58.000 0.391 0.000 1.427 107 F CB 0.001 39.385 39.000 0.640 0.000 1.070 107 F HN 0.273 nan 8.300 nan 0.000 0.549 108 D N 0.574 120.948 120.400 -0.043 0.000 2.369 108 D HA 0.041 4.682 4.640 0.001 0.000 0.211 108 D C 0.528 176.838 176.300 0.017 0.000 1.077 108 D CA 0.430 54.471 54.000 0.067 0.000 0.842 108 D CB 0.176 40.969 40.800 -0.013 0.000 0.947 108 D HN 0.360 nan 8.370 nan 0.000 0.509 109 S N 1.283 116.960 115.700 -0.038 0.000 2.549 109 S HA 0.225 4.696 4.470 0.001 0.000 0.283 109 S C 0.065 174.692 174.600 0.044 0.000 1.320 109 S CA -0.292 57.886 58.200 -0.036 0.000 1.058 109 S CB 0.905 64.039 63.200 -0.110 0.000 0.882 109 S HN 0.137 nan 8.310 nan 0.000 0.498 110 K N 0.685 121.107 120.400 0.037 0.000 2.523 110 K HA 0.454 4.774 4.320 0.001 0.000 0.257 110 K C -1.341 175.283 176.600 0.038 0.000 0.932 110 K CA -1.276 55.044 56.287 0.057 0.000 0.812 110 K CB 0.723 33.258 32.500 0.059 0.000 1.326 110 K HN 0.278 nan 8.250 nan 0.000 0.433 111 K N 2.708 123.135 120.400 0.045 0.000 4.989 111 K HA -0.124 4.196 4.320 0.001 0.000 0.313 111 K C -2.043 174.569 176.600 0.020 0.000 0.687 111 K CA 0.263 56.570 56.287 0.033 0.000 0.840 111 K CB -0.994 31.524 32.500 0.030 0.000 2.050 111 K HN 0.642 nan 8.250 nan 0.000 0.358 112 P HA 0.134 nan 4.420 nan 0.000 0.282 112 P C -0.494 176.826 177.300 0.033 0.000 1.274 112 P CA -0.338 62.776 63.100 0.024 0.000 0.770 112 P CB 0.968 32.675 31.700 0.012 0.000 0.867 113 K N 2.627 123.067 120.400 0.066 0.000 2.249 113 K HA 0.096 4.416 4.320 0.001 0.000 0.280 113 K C 0.319 176.987 176.600 0.113 0.000 1.033 113 K CA -0.487 55.862 56.287 0.103 0.000 0.946 113 K CB 0.740 33.342 32.500 0.169 0.000 1.005 113 K HN 0.478 nan 8.250 nan 0.000 0.469 114 E N 3.004 123.246 120.200 0.071 0.000 2.413 114 E HA -0.137 4.213 4.350 0.001 0.000 0.263 114 E C -0.552 176.237 176.600 0.315 0.000 1.015 114 E CA 0.090 56.541 56.400 0.085 0.000 0.916 114 E CB 0.459 30.077 29.700 -0.136 0.000 0.947 114 E HN 0.562 nan 8.360 nan 0.000 0.440 115 N N 4.575 123.424 118.700 0.249 0.000 2.452 115 N HA 0.008 4.749 4.740 0.001 0.000 0.266 115 N C -1.624 174.149 175.510 0.438 0.000 1.209 115 N CA -1.203 52.012 53.050 0.275 0.000 0.929 115 N CB 0.776 39.374 38.487 0.186 0.000 1.063 115 N HN 0.359 nan 8.380 nan 0.000 0.472 116 P HA 0.139 nan 4.420 nan 0.000 0.245 116 P C 0.653 177.971 177.300 0.031 0.000 1.206 116 P CA 0.318 63.439 63.100 0.035 0.000 0.781 116 P CB 0.181 31.617 31.700 -0.440 0.000 0.994 117 G N 2.205 111.122 108.800 0.195 0.000 2.749 117 G HA2 -0.213 3.747 3.960 0.001 0.000 0.242 117 G HA3 -0.213 3.747 3.960 0.001 0.000 0.242 117 G C -1.832 173.098 174.900 0.050 0.000 1.364 117 G CA 0.126 45.322 45.100 0.159 0.000 0.888 117 G HN 0.110 nan 8.290 nan 0.000 0.566 118 P HA 0.353 nan 4.420 nan 0.000 0.239 118 P C 0.677 177.965 177.300 -0.019 0.000 1.188 118 P CA 1.489 64.666 63.100 0.128 0.000 0.794 118 P CB 0.382 32.169 31.700 0.145 0.000 0.937 119 A N 0.992 123.700 122.820 -0.187 0.000 2.306 119 A HA 0.658 4.978 4.320 0.001 0.000 0.314 119 A C 0.085 177.355 177.584 -0.523 0.000 1.164 119 A CA -0.448 51.348 52.037 -0.402 0.000 0.822 119 A CB 0.835 19.473 19.000 -0.603 0.000 1.130 119 A HN -0.091 nan 8.150 nan 0.000 0.496 120 R N 1.076 121.265 120.500 -0.519 0.000 2.628 120 R HA 0.458 4.798 4.340 0.001 0.000 0.288 120 R C -1.389 174.644 176.300 -0.446 0.000 0.980 120 R CA -0.744 55.064 56.100 -0.486 0.000 0.891 120 R CB 1.642 31.662 30.300 -0.467 0.000 1.188 120 R HN 0.526 nan 8.270 nan 0.000 0.450 121 V N 4.714 124.443 119.914 -0.308 0.000 2.432 121 V HA 0.349 4.469 4.120 0.001 0.000 0.275 121 V C -0.301 175.708 176.094 -0.142 0.000 1.043 121 V CA -0.594 61.570 62.300 -0.227 0.000 0.925 121 V CB 0.838 32.613 31.823 -0.080 0.000 0.985 121 V HN 0.461 nan 8.190 nan 0.000 0.466 122 I N 9.099 129.457 120.570 -0.354 0.000 2.359 122 I HA 0.546 4.716 4.170 0.001 0.000 0.294 122 I C -0.266 175.648 176.117 -0.339 0.000 0.987 122 I CA -0.241 60.811 61.300 -0.414 0.000 1.225 122 I CB 0.941 38.543 38.000 -0.664 0.000 1.366 122 I HN 0.814 nan 8.210 nan 0.000 0.466 123 Y N 2.235 122.341 120.300 -0.323 0.000 2.670 123 Y HA 0.705 5.255 4.550 0.001 0.000 0.334 123 Y C -0.129 175.692 175.900 -0.132 0.000 1.185 123 Y CA -1.557 56.391 58.100 -0.254 0.000 1.053 123 Y CB 0.478 38.839 38.460 -0.165 0.000 1.298 123 Y HN 0.534 nan 8.280 nan 0.000 0.459 124 T N -1.105 113.434 114.554 -0.024 0.000 2.922 124 T HA 0.491 4.841 4.350 0.001 0.000 0.285 124 T C -1.350 173.315 174.700 -0.058 0.000 1.005 124 T CA -0.450 61.605 62.100 -0.075 0.000 1.061 124 T CB 1.409 70.249 68.868 -0.047 0.000 1.007 124 T HN 0.787 nan 8.240 nan 0.000 0.502 125 Y N 3.549 123.664 120.300 -0.308 0.000 2.352 125 Y HA 0.508 5.059 4.550 0.001 0.000 0.339 125 Y C -2.127 173.592 175.900 -0.302 0.000 0.992 125 Y CA -2.562 55.306 58.100 -0.386 0.000 1.100 125 Y CB 2.529 40.501 38.460 -0.813 0.000 1.192 125 Y HN 0.468 nan 8.280 nan 0.000 0.458 126 P HA 0.158 nan 4.420 nan 0.000 0.275 126 P C -0.472 176.608 177.300 -0.366 0.000 1.310 126 P CA 0.509 63.052 63.100 -0.928 0.000 0.904 126 P CB 0.581 31.612 31.700 -1.115 0.000 1.381 127 N N 1.164 119.733 118.700 -0.218 0.000 2.494 127 N HA -0.009 4.731 4.740 0.001 0.000 0.182 127 N C 0.250 175.751 175.510 -0.014 0.000 1.076 127 N CA 0.282 53.271 53.050 -0.103 0.000 0.908 127 N CB -0.447 37.992 38.487 -0.081 0.000 0.967 127 N HN -0.021 nan 8.380 nan 0.000 0.449 128 K N -0.498 119.927 120.400 0.043 0.000 3.167 128 K HA -0.131 4.190 4.320 0.001 0.000 0.272 128 K C -1.012 175.664 176.600 0.126 0.000 1.137 128 K CA -0.023 56.358 56.287 0.156 0.000 0.800 128 K CB -1.923 30.661 32.500 0.141 0.000 1.253 128 K HN 0.010 nan 8.250 nan 0.000 0.497 129 V N 1.507 121.471 119.914 0.083 0.000 2.637 129 V HA 0.071 4.192 4.120 0.001 0.000 0.296 129 V C 0.477 176.627 176.094 0.093 0.000 1.046 129 V CA -0.079 62.268 62.300 0.079 0.000 1.066 129 V CB 0.218 32.060 31.823 0.032 0.000 0.968 129 V HN 0.219 nan 8.190 nan 0.000 0.483 130 F N 4.698 124.624 119.950 -0.040 0.000 2.445 130 F HA 0.266 4.794 4.527 0.001 0.000 0.359 130 F C 0.992 176.726 175.800 -0.109 0.000 1.101 130 F CA -0.252 57.693 58.000 -0.092 0.000 1.177 130 F CB 0.717 39.642 39.000 -0.124 0.000 1.110 130 F HN 0.572 nan 8.300 nan 0.000 0.522 131 c N 3.750 121.783 118.600 -0.945 0.000 2.513 131 c HA 0.686 5.256 4.570 0.001 0.000 0.292 131 c C 1.060 174.600 174.090 -0.917 0.000 1.359 131 c CA 0.428 56.234 56.329 -0.871 0.000 1.778 131 c CB -0.751 41.046 42.510 -1.188 0.000 2.180 131 c HN 1.103 nan 8.230 nan 0.000 0.509 132 G N -0.403 107.491 108.800 -1.509 0.000 2.324 132 G HA2 0.380 4.340 3.960 0.001 0.000 0.293 132 G HA3 0.380 4.340 3.960 0.001 0.000 0.293 132 G C -1.876 172.376 174.900 -1.081 0.000 1.297 132 G CA -0.674 43.722 45.100 -1.173 0.000 0.853 132 G HN 0.082 nan 8.290 nan 0.000 0.535 133 I N 0.557 120.433 120.570 -1.156 0.000 2.474 133 I HA 0.645 4.815 4.170 0.001 0.000 0.294 133 I C 0.312 176.193 176.117 -0.394 0.000 1.005 133 I CA -1.219 59.632 61.300 -0.749 0.000 1.113 133 I CB 1.954 39.453 38.000 -0.835 0.000 1.289 133 I HN 0.642 nan 8.210 nan 0.000 0.436 134 V N 2.411 122.098 119.914 -0.377 0.000 3.102 134 V HA 1.044 5.165 4.120 0.001 0.000 0.312 134 V C -0.662 175.241 176.094 -0.317 0.000 1.135 134 V CA -0.662 61.474 62.300 -0.274 0.000 1.022 134 V CB 1.815 33.448 31.823 -0.318 0.000 1.056 134 V HN 0.869 nan 8.190 nan 0.000 0.436 135 A N 0.131 122.812 122.820 -0.233 0.000 2.547 135 A HA 0.754 5.075 4.320 0.001 0.000 0.297 135 A C -0.894 176.604 177.584 -0.143 0.000 1.056 135 A CA -0.732 51.188 52.037 -0.196 0.000 0.688 135 A CB 0.804 19.751 19.000 -0.088 0.000 1.282 135 A HN 1.143 nan 8.150 nan 0.000 0.400 136 H N 0.666 119.707 119.070 -0.048 0.000 2.948 136 H HA 0.087 4.644 4.556 0.001 0.000 0.351 136 H C 1.328 176.661 175.328 0.008 0.000 1.079 136 H CA 1.151 57.194 56.048 -0.009 0.000 1.407 136 H CB 0.949 30.717 29.762 0.011 0.000 1.373 136 H HN 0.802 nan 8.280 nan 0.000 0.605 137 Q N 2.566 122.449 119.800 0.138 0.000 2.187 137 Q HA -0.048 4.292 4.340 0.001 0.000 0.199 137 Q C -0.362 175.664 176.000 0.043 0.000 0.957 137 Q CA 0.834 56.671 55.803 0.057 0.000 0.857 137 Q CB 0.427 29.169 28.738 0.006 0.000 0.929 137 Q HN 0.656 nan 8.270 nan 0.000 0.453 138 R N -1.087 119.457 120.500 0.073 0.000 2.502 138 R HA 0.579 4.920 4.340 0.001 0.000 0.298 138 R C 0.186 176.640 176.300 0.256 0.000 1.018 138 R CA -0.178 55.984 56.100 0.104 0.000 0.899 138 R CB 1.304 31.476 30.300 -0.213 0.000 1.181 138 R HN 0.168 nan 8.270 nan 0.000 0.444 139 G N 2.977 111.972 108.800 0.325 0.000 2.564 139 G HA2 -0.377 3.584 3.960 0.001 0.000 0.273 139 G HA3 -0.377 3.584 3.960 0.001 0.000 0.273 139 G C -0.145 174.821 174.900 0.109 0.000 1.242 139 G CA 0.302 45.530 45.100 0.212 0.000 0.951 139 G HN 0.641 nan 8.290 nan 0.000 0.564 140 N N 2.105 120.811 118.700 0.010 0.000 2.362 140 N HA 0.176 4.917 4.740 0.001 0.000 0.204 140 N C 0.866 176.020 175.510 -0.593 0.000 1.166 140 N CA 1.264 54.216 53.050 -0.163 0.000 0.831 140 N CB 0.256 38.695 38.487 -0.080 0.000 1.008 140 N HN 0.738 nan 8.380 nan 0.000 0.472 141 Q N -1.374 118.222 119.800 -0.341 0.000 2.892 141 Q HA 0.684 5.025 4.340 0.001 0.000 0.307 141 Q C 0.486 176.499 176.000 0.022 0.000 1.039 141 Q CA -0.897 54.738 55.803 -0.280 0.000 0.792 141 Q CB 0.807 29.490 28.738 -0.092 0.000 1.504 141 Q HN 0.011 nan 8.270 nan 0.000 0.487 142 G N 0.576 109.424 108.800 0.080 0.000 2.615 142 G HA2 -0.172 3.789 3.960 0.001 0.000 0.218 142 G HA3 -0.172 3.789 3.960 0.001 0.000 0.218 142 G C -1.232 173.783 174.900 0.192 0.000 1.339 142 G CA -0.167 44.996 45.100 0.104 0.000 0.884 142 G HN 0.649 nan 8.290 nan 0.000 0.559 143 D N 0.383 120.846 120.400 0.104 0.000 2.382 143 D HA 0.412 5.052 4.640 0.001 0.000 0.245 143 D C 0.820 177.138 176.300 0.029 0.000 1.120 143 D CA 0.110 54.151 54.000 0.068 0.000 0.890 143 D CB 0.930 41.741 40.800 0.019 0.000 1.201 143 D HN 0.470 nan 8.370 nan 0.000 0.433 144 L N 2.754 123.950 121.223 -0.045 0.000 2.290 144 L HA 0.299 4.639 4.340 0.001 0.000 0.284 144 L C 0.837 177.657 176.870 -0.083 0.000 1.078 144 L CA -0.144 54.587 54.840 -0.183 0.000 0.815 144 L CB 0.593 42.512 42.059 -0.235 0.000 1.162 144 L HN 0.101 nan 8.230 nan 0.000 0.435 145 R N 2.737 123.183 120.500 -0.090 0.000 2.740 145 R HA 0.478 4.819 4.340 0.001 0.000 0.282 145 R C -1.011 175.259 176.300 -0.050 0.000 0.969 145 R CA -1.176 54.894 56.100 -0.049 0.000 0.918 145 R CB 2.240 32.526 30.300 -0.023 0.000 1.175 145 R HN 0.321 nan 8.270 nan 0.000 0.464 146 L N 2.035 123.239 121.223 -0.031 0.000 2.410 146 L HA 0.142 4.483 4.340 0.001 0.000 0.273 146 L C -0.493 176.443 176.870 0.111 0.000 1.152 146 L CA 0.159 55.013 54.840 0.023 0.000 0.855 146 L CB 0.462 42.513 42.059 -0.012 0.000 1.129 146 L HN 0.663 nan 8.230 nan 0.000 0.463 147 c N 2.572 121.305 118.600 0.221 0.000 2.480 147 c HA 0.629 5.200 4.570 0.001 0.000 0.358 147 c C 0.640 174.952 174.090 0.370 0.000 1.309 147 c CA -0.474 56.035 56.329 0.301 0.000 2.465 147 c CB 0.771 43.495 42.510 0.357 0.000 2.379 147 c HN 0.952 nan 8.230 nan 0.000 0.642 148 S N 1.216 117.056 115.700 0.233 0.000 2.593 148 S HA 0.814 5.284 4.470 0.001 0.000 0.297 148 S C -0.725 173.835 174.600 -0.066 0.000 1.112 148 S CA -0.391 57.849 58.200 0.066 0.000 1.043 148 S CB 1.305 64.521 63.200 0.026 0.000 1.054 148 S HN 1.025 nan 8.310 nan 0.000 0.516 149 H N 0.000 118.764 119.070 -0.509 0.000 2.539 149 H HA 0.000 4.556 4.556 0.001 0.000 0.296 149 H CA 0.000 55.663 56.048 -0.641 0.000 1.023 149 H CB 0.000 28.855 29.762 -1.511 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496