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 1z7c_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTVPLSRLFD HAMLQAHRAH QLAIDTYQEF EETYIPKDQK YSFLXXXXXS DATA SEQUENCE FcFSDSIPTX XXXXXXXXXS NLELLRISLL LIESWLEPVR FLRSMFANNL DATA SEQUENCE VYDTSDSDDY HLLKDLEEGI QTLMGRLEXX XXXXXQILKQ TYSKFDTXXX DATA SEQUENCE XXDALLKNYG LLYcFRKDMD KVETFLRMVQ cRSVEGSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 2 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 2 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 3 T N 1.430 115.980 114.554 -0.006 0.000 2.863 3 T HA 0.597 4.690 4.350 -0.428 0.000 0.285 3 T C -0.893 173.801 174.700 -0.008 0.000 1.009 3 T CA -0.560 61.535 62.100 -0.008 0.000 0.989 3 T CB 1.425 70.290 68.868 -0.005 0.000 1.004 3 T HN 0.405 nan 8.240 nan 0.000 0.455 4 V N 5.431 125.337 119.914 -0.015 0.000 2.470 4 V HA 0.214 4.077 4.120 -0.428 0.000 0.276 4 V C -1.915 174.175 176.094 -0.006 0.000 1.040 4 V CA -1.474 60.816 62.300 -0.015 0.000 1.008 4 V CB 0.285 32.090 31.823 -0.030 0.000 0.990 4 V HN 0.724 nan 8.190 nan 0.000 0.477 5 P HA 0.062 nan 4.420 nan 0.000 0.269 5 P C 0.766 178.083 177.300 0.028 0.000 1.215 5 P CA -0.393 62.720 63.100 0.021 0.000 0.780 5 P CB 0.648 32.366 31.700 0.029 0.000 0.898 6 L N 2.896 124.148 121.223 0.048 0.000 2.081 6 L HA -0.252 3.832 4.340 -0.428 0.000 0.212 6 L C 2.134 179.103 176.870 0.164 0.000 1.080 6 L CA 2.524 57.408 54.840 0.074 0.000 0.754 6 L CB -1.287 40.855 42.059 0.139 0.000 0.893 6 L HN 0.453 nan 8.230 nan 0.000 0.433 7 S N -1.008 114.792 115.700 0.166 0.000 2.368 7 S HA -0.279 3.935 4.470 -0.428 0.000 0.225 7 S C 2.202 176.892 174.600 0.150 0.000 1.030 7 S CA 1.196 59.506 58.200 0.183 0.000 0.999 7 S CB -0.719 62.545 63.200 0.106 0.000 0.844 7 S HN 0.540 nan 8.310 nan 0.000 0.459 8 R N 0.264 120.817 120.500 0.090 0.000 2.081 8 R HA -0.009 4.075 4.340 -0.428 0.000 0.235 8 R C 2.142 178.489 176.300 0.079 0.000 1.131 8 R CA 1.218 57.360 56.100 0.071 0.000 0.960 8 R CB -0.437 29.883 30.300 0.033 0.000 0.856 8 R HN 0.348 nan 8.270 nan 0.000 0.436 9 L N -0.182 121.058 121.223 0.029 0.000 2.017 9 L HA -0.138 3.945 4.340 -0.428 0.000 0.208 9 L C 2.006 178.842 176.870 -0.057 0.000 1.073 9 L CA 1.728 56.539 54.840 -0.048 0.000 0.745 9 L CB -0.792 41.167 42.059 -0.167 0.000 0.894 9 L HN 0.106 nan 8.230 nan 0.000 0.432 10 F N 0.079 120.060 119.950 0.052 0.000 2.134 10 F HA -0.213 4.056 4.527 -0.430 0.000 0.299 10 F C 2.386 178.213 175.800 0.044 0.000 1.097 10 F CA 1.423 59.448 58.000 0.042 0.000 1.264 10 F CB -0.720 38.296 39.000 0.025 0.000 1.001 10 F HN 0.173 nan 8.300 nan 0.000 0.479 11 D N -1.341 119.196 120.400 0.228 0.000 2.123 11 D HA -0.223 4.160 4.640 -0.428 0.000 0.196 11 D C 2.085 178.463 176.300 0.130 0.000 0.992 11 D CA 1.636 55.723 54.000 0.144 0.000 0.833 11 D CB -0.622 40.245 40.800 0.112 0.000 0.954 11 D HN 0.316 nan 8.370 nan 0.000 0.455 12 H N 0.508 119.609 119.070 0.051 0.000 2.321 12 H HA -0.007 4.293 4.556 -0.428 0.000 0.300 12 H C 1.861 177.214 175.328 0.042 0.000 1.087 12 H CA 2.144 58.212 56.048 0.034 0.000 1.319 12 H CB -0.179 29.590 29.762 0.011 0.000 1.379 12 H HN 0.075 nan 8.280 nan 0.000 0.501 13 A N 0.319 123.160 122.820 0.034 0.000 1.898 13 A HA -0.128 3.935 4.320 -0.428 0.000 0.216 13 A C 2.305 179.892 177.584 0.005 0.000 1.181 13 A CA 1.637 53.669 52.037 -0.008 0.000 0.620 13 A CB -0.416 18.606 19.000 0.036 0.000 0.819 13 A HN 0.387 nan 8.150 nan 0.000 0.442 14 M N -1.075 118.565 119.600 0.066 0.000 2.159 14 M HA -0.081 4.142 4.480 -0.428 0.000 0.263 14 M C 2.107 178.432 176.300 0.041 0.000 1.063 14 M CA 1.154 56.494 55.300 0.066 0.000 1.110 14 M CB -1.315 31.333 32.600 0.080 0.000 1.374 14 M HN 0.421 nan 8.290 nan 0.000 0.411 15 L N 0.697 121.919 121.223 -0.002 0.000 2.056 15 L HA -0.174 3.909 4.340 -0.428 0.000 0.207 15 L C 2.476 179.333 176.870 -0.023 0.000 1.078 15 L CA 1.814 56.652 54.840 -0.003 0.000 0.749 15 L CB -0.735 41.308 42.059 -0.027 0.000 0.901 15 L HN 0.311 nan 8.230 nan 0.000 0.433 16 Q N -0.675 119.045 119.800 -0.132 0.000 2.123 16 Q HA -0.068 4.015 4.340 -0.428 0.000 0.199 16 Q C 2.295 178.267 176.000 -0.048 0.000 0.966 16 Q CA 1.440 57.172 55.803 -0.117 0.000 0.845 16 Q CB -0.613 28.007 28.738 -0.198 0.000 0.907 16 Q HN 0.605 nan 8.270 nan 0.000 0.439 17 A N 0.937 123.744 122.820 -0.023 0.000 1.883 17 A HA -0.277 3.786 4.320 -0.428 0.000 0.217 17 A C 1.976 179.568 177.584 0.013 0.000 1.186 17 A CA 2.086 54.118 52.037 -0.008 0.000 0.624 17 A CB -1.024 17.984 19.000 0.013 0.000 0.822 17 A HN 0.448 nan 8.150 nan 0.000 0.444 18 H N -0.100 118.954 119.070 -0.026 0.000 2.319 18 H HA -0.203 4.096 4.556 -0.428 0.000 0.297 18 H C 2.213 177.506 175.328 -0.057 0.000 1.097 18 H CA 2.429 58.461 56.048 -0.027 0.000 1.285 18 H CB -0.163 29.577 29.762 -0.037 0.000 1.368 18 H HN 0.518 nan 8.280 nan 0.000 0.495 19 R N 0.004 120.455 120.500 -0.083 0.000 2.081 19 R HA -0.062 4.022 4.340 -0.428 0.000 0.235 19 R C 2.411 178.613 176.300 -0.164 0.000 1.131 19 R CA 1.402 57.425 56.100 -0.129 0.000 0.960 19 R CB -0.512 29.765 30.300 -0.038 0.000 0.856 19 R HN 0.359 nan 8.270 nan 0.000 0.436 20 A N 0.112 122.854 122.820 -0.130 0.000 1.902 20 A HA -0.235 3.828 4.320 -0.428 0.000 0.217 20 A C 2.130 179.529 177.584 -0.308 0.000 1.181 20 A CA 1.786 53.719 52.037 -0.173 0.000 0.623 20 A CB -1.036 17.898 19.000 -0.110 0.000 0.818 20 A HN 0.713 nan 8.150 nan 0.000 0.443 21 H N -1.625 117.207 119.070 -0.398 0.000 2.353 21 H HA -0.175 4.127 4.556 -0.424 0.000 0.300 21 H C 2.376 177.430 175.328 -0.457 0.000 1.090 21 H CA 1.543 57.315 56.048 -0.460 0.000 1.327 21 H CB 0.141 29.688 29.762 -0.357 0.000 1.383 21 H HN 0.489 nan 8.280 nan 0.000 0.508 22 Q N 0.790 120.330 119.800 -0.433 0.000 2.084 22 Q HA -0.138 3.946 4.340 -0.428 0.000 0.202 22 Q C 2.425 178.251 176.000 -0.290 0.000 0.978 22 Q CA 1.414 56.969 55.803 -0.414 0.000 0.844 22 Q CB -0.479 28.015 28.738 -0.406 0.000 0.898 22 Q HN 0.485 nan 8.270 nan 0.000 0.426 23 L N 0.150 121.202 121.223 -0.284 0.000 1.990 23 L HA -0.207 3.876 4.340 -0.428 0.000 0.213 23 L C 2.046 178.752 176.870 -0.272 0.000 1.072 23 L CA 2.582 57.254 54.840 -0.279 0.000 0.755 23 L CB -1.216 40.645 42.059 -0.330 0.000 0.889 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 A N -0.376 122.141 122.820 -0.506 0.000 1.883 24 A HA -0.213 3.850 4.320 -0.428 0.000 0.217 24 A C 2.304 179.750 177.584 -0.229 0.000 1.186 24 A CA 2.290 53.948 52.037 -0.632 0.000 0.624 24 A CB -0.974 17.300 19.000 -1.210 0.000 0.822 24 A HN 0.551 nan 8.150 nan 0.000 0.444 25 I N -0.261 120.181 120.570 -0.212 0.000 2.179 25 I HA -0.245 3.668 4.170 -0.428 0.000 0.242 25 I C 1.981 178.117 176.117 0.032 0.000 1.088 25 I CA 1.605 62.845 61.300 -0.100 0.000 1.357 25 I CB -0.437 37.440 38.000 -0.204 0.000 1.051 25 I HN 0.260 nan 8.210 nan 0.000 0.409 26 D N 0.347 120.729 120.400 -0.031 0.000 2.097 26 D HA -0.142 4.241 4.640 -0.428 0.000 0.195 26 D C 2.235 178.577 176.300 0.070 0.000 0.989 26 D CA 1.673 55.677 54.000 0.006 0.000 0.827 26 D CB -0.467 40.303 40.800 -0.052 0.000 0.966 26 D HN 0.260 nan 8.370 nan 0.000 0.456 27 T N -0.005 114.591 114.554 0.069 0.000 2.708 27 T HA -0.203 3.890 4.350 -0.428 0.000 0.266 27 T C 1.820 176.726 174.700 0.343 0.000 1.037 27 T CA 1.130 63.331 62.100 0.168 0.000 1.146 27 T CB -0.653 68.305 68.868 0.151 0.000 0.865 27 T HN 0.224 nan 8.240 nan 0.000 0.435 28 Y N 1.959 122.372 120.300 0.189 0.000 2.128 28 Y HA -0.247 4.045 4.550 -0.430 0.000 0.284 28 Y C 2.656 178.770 175.900 0.356 0.000 1.154 28 Y CA 1.612 59.875 58.100 0.270 0.000 1.149 28 Y CB -0.357 38.214 38.460 0.185 0.000 0.976 28 Y HN 0.231 nan 8.280 nan 0.000 0.505 29 Q N -0.153 119.903 119.800 0.427 0.000 2.050 29 Q HA -0.268 3.815 4.340 -0.428 0.000 0.202 29 Q C 2.292 178.413 176.000 0.203 0.000 0.980 29 Q CA 1.925 57.910 55.803 0.305 0.000 0.840 29 Q CB -0.292 28.587 28.738 0.234 0.000 0.898 29 Q HN 0.663 nan 8.270 nan 0.000 0.424 30 E N 0.263 120.602 120.200 0.231 0.000 2.077 30 E HA -0.206 3.887 4.350 -0.428 0.000 0.193 30 E C 1.750 178.603 176.600 0.421 0.000 0.989 30 E CA 0.770 57.315 56.400 0.241 0.000 0.800 30 E CB -0.133 29.645 29.700 0.130 0.000 0.746 30 E HN 0.298 nan 8.360 nan 0.000 0.452 31 F N 1.726 121.906 119.950 0.384 0.000 2.075 31 F HA -0.186 4.088 4.527 -0.422 0.000 0.297 31 F C 2.302 178.089 175.800 -0.022 0.000 1.113 31 F CA 2.178 60.289 58.000 0.185 0.000 1.218 31 F CB -0.229 38.794 39.000 0.038 0.000 0.984 31 F HN 0.043 nan 8.300 nan 0.000 0.472 32 E N -0.109 120.116 120.200 0.041 0.000 2.070 32 E HA -0.250 3.843 4.350 -0.428 0.000 0.197 32 E C 2.133 178.611 176.600 -0.204 0.000 1.004 32 E CA 1.642 57.926 56.400 -0.193 0.000 0.805 32 E CB -0.097 29.544 29.700 -0.099 0.000 0.744 32 E HN 0.431 nan 8.360 nan 0.000 0.451 33 E N -0.353 119.791 120.200 -0.094 0.000 2.106 33 E HA -0.117 3.977 4.350 -0.428 0.000 0.192 33 E C 2.179 178.656 176.600 -0.205 0.000 0.984 33 E CA 1.393 57.729 56.400 -0.106 0.000 0.806 33 E CB -0.315 29.363 29.700 -0.036 0.000 0.750 33 E HN 0.287 nan 8.360 nan 0.000 0.458 34 T N -0.235 114.154 114.554 -0.274 0.000 2.857 34 T HA -0.066 4.027 4.350 -0.428 0.000 0.266 34 T C 1.339 175.569 174.700 -0.783 0.000 1.048 34 T CA 1.056 62.834 62.100 -0.537 0.000 1.139 34 T CB -0.146 68.362 68.868 -0.600 0.000 0.874 34 T HN 0.231 nan 8.240 nan 0.000 0.455 35 Y N -0.531 119.451 120.300 -0.531 0.000 2.430 35 Y HA 0.395 4.690 4.550 -0.427 0.000 0.254 35 Y C 0.351 175.913 175.900 -0.564 0.000 1.088 35 Y CA -0.619 57.105 58.100 -0.627 0.000 1.267 35 Y CB 0.968 38.789 38.460 -1.064 0.000 1.204 35 Y HN 0.031 nan 8.280 nan 0.000 0.515 36 I N 4.214 124.522 120.570 -0.438 0.000 2.330 36 I HA 0.259 4.172 4.170 -0.428 0.000 0.286 36 I C -2.467 173.504 176.117 -0.243 0.000 1.025 36 I CA -2.845 58.223 61.300 -0.387 0.000 1.197 36 I CB 0.276 37.897 38.000 -0.631 0.000 1.358 36 I HN -0.130 nan 8.210 nan 0.000 0.467 37 P HA 0.071 nan 4.420 nan 0.000 0.268 37 P C 0.897 178.136 177.300 -0.100 0.000 1.208 37 P CA -0.247 62.783 63.100 -0.116 0.000 0.777 37 P CB 1.360 33.010 31.700 -0.083 0.000 0.875 38 K N 1.589 121.941 120.400 -0.078 0.000 2.108 38 K HA -0.267 3.796 4.320 -0.428 0.000 0.219 38 K C 1.478 178.050 176.600 -0.046 0.000 1.054 38 K CA 2.557 58.809 56.287 -0.058 0.000 0.945 38 K CB -0.322 32.156 32.500 -0.037 0.000 0.728 38 K HN 0.615 nan 8.250 nan 0.000 0.462 39 D N -0.729 119.650 120.400 -0.035 0.000 2.312 39 D HA -0.162 4.221 4.640 -0.428 0.000 0.211 39 D C 1.009 177.302 176.300 -0.012 0.000 0.964 39 D CA 0.980 54.969 54.000 -0.017 0.000 0.877 39 D CB -0.048 40.744 40.800 -0.012 0.000 0.924 39 D HN 0.470 nan 8.370 nan 0.000 0.515 40 Q N -0.066 119.720 119.800 -0.023 0.000 2.247 40 Q HA 0.125 4.208 4.340 -0.428 0.000 0.211 40 Q C 0.183 176.200 176.000 0.028 0.000 0.861 40 Q CA -0.280 55.528 55.803 0.008 0.000 0.949 40 Q CB 0.949 29.693 28.738 0.010 0.000 1.115 40 Q HN 0.095 nan 8.270 nan 0.000 0.507 41 K N 0.731 121.094 120.400 -0.062 0.000 2.484 41 K HA -0.079 3.985 4.320 -0.428 0.000 0.280 41 K C -0.650 175.834 176.600 -0.193 0.000 1.013 41 K CA 0.410 56.579 56.287 -0.198 0.000 1.029 41 K CB 0.224 32.471 32.500 -0.422 0.000 0.902 41 K HN 0.171 nan 8.250 nan 0.000 0.481 42 Y N -0.661 119.681 120.300 0.070 0.000 4.668 42 Y HA -0.328 3.964 4.550 -0.429 0.000 0.234 42 Y C 1.638 177.072 175.900 -0.777 0.000 1.056 42 Y CA 0.865 58.555 58.100 -0.683 0.000 2.025 42 Y CB -2.946 35.240 38.460 -0.457 0.000 1.613 42 Y HN 0.752 nan 8.280 nan 0.000 0.653 43 S N 0.006 115.596 115.700 -0.183 0.000 2.387 43 S HA -0.294 3.919 4.470 -0.428 0.000 0.230 43 S C 1.676 176.195 174.600 -0.136 0.000 1.035 43 S CA 1.506 59.666 58.200 -0.067 0.000 1.014 43 S CB -1.312 61.956 63.200 0.114 0.000 0.836 43 S HN 0.606 nan 8.310 nan 0.000 0.466 44 F N 1.513 121.461 119.950 -0.002 0.000 2.287 44 F HA 0.357 4.629 4.527 -0.425 0.000 0.301 44 F C 0.893 176.624 175.800 -0.115 0.000 1.069 44 F CA -0.049 57.903 58.000 -0.080 0.000 1.372 44 F CB -0.529 38.347 39.000 -0.208 0.000 1.056 44 F HN 0.206 nan 8.300 nan 0.000 0.523 52 F N 2.166 122.191 119.950 0.124 0.000 2.480 52 F HA 0.740 4.988 4.527 -0.465 0.000 0.329 52 F C 0.033 175.935 175.800 0.171 0.000 1.091 52 F CA -0.373 57.703 58.000 0.128 0.000 0.972 52 F CB 0.781 39.820 39.000 0.065 0.000 1.150 52 F HN 0.409 nan 8.300 nan 0.000 0.467 53 c N 5.701 124.282 118.600 -0.031 0.000 2.358 53 c HA 0.251 4.564 4.570 -0.428 0.000 0.354 53 c C 1.538 175.757 174.090 0.213 0.000 1.183 53 c CA -0.706 55.750 56.329 0.211 0.000 2.150 53 c CB 0.905 43.508 42.510 0.154 0.000 2.361 53 c HN 0.984 nan 8.230 nan 0.000 0.535 54 F N 2.989 123.065 119.950 0.211 0.000 2.063 54 F HA -0.227 4.238 4.527 -0.103 0.000 0.298 54 F C 2.662 178.498 175.800 0.060 0.000 1.105 54 F CA 2.658 60.726 58.000 0.114 0.000 1.215 54 F CB -0.977 38.105 39.000 0.136 0.000 0.972 54 F HN 0.673 nan 8.300 nan 0.000 0.483 55 S N -0.419 115.415 115.700 0.223 0.000 2.440 55 S HA -0.201 4.012 4.470 -0.428 0.000 0.238 55 S C 1.577 176.123 174.600 -0.089 0.000 1.010 55 S CA 1.440 59.618 58.200 -0.037 0.000 0.972 55 S CB -0.797 62.299 63.200 -0.173 0.000 0.774 55 S HN 0.520 nan 8.310 nan 0.000 0.501 56 D N 1.288 121.538 120.400 -0.250 0.000 2.348 56 D HA 0.061 4.444 4.640 -0.428 0.000 0.216 56 D C 1.849 178.031 176.300 -0.197 0.000 0.970 56 D CA 0.618 54.318 54.000 -0.500 0.000 0.889 56 D CB -0.208 39.868 40.800 -1.206 0.000 0.912 56 D HN 0.447 nan 8.370 nan 0.000 0.524 57 S N 0.501 116.311 115.700 0.183 0.000 2.363 57 S HA -0.072 4.142 4.470 -0.428 0.000 0.218 57 S C 1.118 175.880 174.600 0.270 0.000 1.035 57 S CA 0.602 59.068 58.200 0.443 0.000 1.043 57 S CB 0.169 63.649 63.200 0.467 0.000 0.986 57 S HN 0.188 nan 8.310 nan 0.000 0.423 58 I N 3.621 124.326 120.570 0.224 0.000 2.304 58 I HA 0.288 4.202 4.170 -0.428 0.000 0.291 58 I C -1.961 174.264 176.117 0.181 0.000 1.018 58 I CA -2.298 59.119 61.300 0.194 0.000 1.260 58 I CB 0.504 38.631 38.000 0.212 0.000 1.390 58 I HN 0.180 nan 8.210 nan 0.000 0.475 59 P HA 0.074 nan 4.420 nan 0.000 0.281 59 P C 0.357 177.778 177.300 0.202 0.000 1.274 59 P CA 0.207 63.384 63.100 0.129 0.000 0.794 59 P CB 0.512 32.269 31.700 0.094 0.000 1.201 72 N N 1.543 120.222 118.700 -0.034 0.000 2.508 72 N HA 0.407 4.890 4.740 -0.428 0.000 0.264 72 N C 0.773 176.289 175.510 0.010 0.000 1.216 72 N CA 0.057 53.096 53.050 -0.019 0.000 0.943 72 N CB 0.819 39.277 38.487 -0.048 0.000 1.113 72 N HN 0.381 nan 8.380 nan 0.000 0.447 73 L N 1.470 122.704 121.223 0.019 0.000 2.447 73 L HA -0.191 3.893 4.340 -0.428 0.000 0.225 73 L C 2.114 178.996 176.870 0.021 0.000 1.148 73 L CA 1.013 55.869 54.840 0.027 0.000 0.808 73 L CB -0.180 41.892 42.059 0.023 0.000 0.928 73 L HN 0.635 nan 8.230 nan 0.000 0.448 74 E N 0.251 120.452 120.200 0.002 0.000 2.042 74 E HA -0.157 3.936 4.350 -0.428 0.000 0.189 74 E C 2.113 178.711 176.600 -0.003 0.000 0.974 74 E CA 0.874 57.273 56.400 -0.001 0.000 0.806 74 E CB -0.090 29.597 29.700 -0.021 0.000 0.769 74 E HN 0.082 nan 8.360 nan 0.000 0.451 75 L N 0.515 121.702 121.223 -0.061 0.000 2.051 75 L HA -0.182 3.901 4.340 -0.428 0.000 0.214 75 L C 2.380 179.288 176.870 0.064 0.000 1.076 75 L CA 1.340 56.119 54.840 -0.102 0.000 0.758 75 L CB -1.433 40.496 42.059 -0.216 0.000 0.890 75 L HN 0.319 nan 8.230 nan 0.000 0.433 76 L N -0.567 120.694 121.223 0.064 0.000 2.083 76 L HA -0.157 3.926 4.340 -0.428 0.000 0.209 76 L C 2.787 179.701 176.870 0.073 0.000 1.083 76 L CA 1.447 56.339 54.840 0.087 0.000 0.752 76 L CB -1.061 41.045 42.059 0.078 0.000 0.899 76 L HN 0.303 nan 8.230 nan 0.000 0.433 77 R N -0.153 120.383 120.500 0.060 0.000 2.070 77 R HA -0.173 3.910 4.340 -0.428 0.000 0.233 77 R C 2.365 178.707 176.300 0.070 0.000 1.137 77 R CA 1.749 57.884 56.100 0.058 0.000 0.945 77 R CB -0.305 30.025 30.300 0.051 0.000 0.845 77 R HN 0.285 nan 8.270 nan 0.000 0.430 78 I N 0.635 121.260 120.570 0.091 0.000 2.208 78 I HA -0.281 3.632 4.170 -0.428 0.000 0.245 78 I C 2.418 178.547 176.117 0.020 0.000 1.097 78 I CA 1.360 62.711 61.300 0.085 0.000 1.363 78 I CB -0.296 37.818 38.000 0.189 0.000 1.051 78 I HN 0.157 nan 8.210 nan 0.000 0.413 79 S N 0.790 116.544 115.700 0.091 0.000 2.372 79 S HA -0.231 3.982 4.470 -0.428 0.000 0.227 79 S C 1.960 176.560 174.600 0.000 0.000 1.044 79 S CA 1.680 59.902 58.200 0.036 0.000 1.050 79 S CB -0.512 62.744 63.200 0.093 0.000 0.901 79 S HN 0.324 nan 8.310 nan 0.000 0.447 80 L N 0.903 122.143 121.223 0.028 0.000 2.093 80 L HA -0.005 4.079 4.340 -0.428 0.000 0.208 80 L C 1.922 178.811 176.870 0.033 0.000 1.085 80 L CA 1.384 56.244 54.840 0.034 0.000 0.755 80 L CB -0.507 41.578 42.059 0.042 0.000 0.904 80 L HN 0.182 nan 8.230 nan 0.000 0.435 81 L N -1.034 120.200 121.223 0.018 0.000 2.027 81 L HA -0.170 3.913 4.340 -0.428 0.000 0.206 81 L C 2.400 179.247 176.870 -0.038 0.000 1.074 81 L CA 1.657 56.532 54.840 0.058 0.000 0.745 81 L CB -0.974 41.155 42.059 0.117 0.000 0.898 81 L HN 0.217 nan 8.230 nan 0.000 0.433 82 L N -1.187 119.856 121.223 -0.300 0.000 2.013 82 L HA -0.295 3.788 4.340 -0.428 0.000 0.212 82 L C 2.415 179.348 176.870 0.105 0.000 1.073 82 L CA 1.109 55.773 54.840 -0.293 0.000 0.753 82 L CB -0.525 41.352 42.059 -0.305 0.000 0.890 82 L HN 0.231 nan 8.230 nan 0.000 0.432 83 I N -0.326 120.302 120.570 0.097 0.000 2.252 83 I HA -0.230 3.683 4.170 -0.428 0.000 0.245 83 I C 2.480 178.717 176.117 0.200 0.000 1.102 83 I CA 1.491 62.896 61.300 0.174 0.000 1.385 83 I CB -1.042 37.013 38.000 0.092 0.000 1.064 83 I HN 0.378 nan 8.210 nan 0.000 0.414 84 E N 0.995 121.276 120.200 0.135 0.000 2.118 84 E HA -0.200 3.893 4.350 -0.428 0.000 0.195 84 E C 2.119 178.793 176.600 0.124 0.000 0.992 84 E CA 1.754 58.223 56.400 0.115 0.000 0.804 84 E CB -0.145 29.612 29.700 0.096 0.000 0.741 84 E HN 0.523 nan 8.360 nan 0.000 0.458 85 S N -0.600 115.195 115.700 0.159 0.000 2.500 85 S HA -0.141 4.072 4.470 -0.428 0.000 0.239 85 S C 1.187 175.703 174.600 -0.140 0.000 0.989 85 S CA 0.493 58.735 58.200 0.070 0.000 0.951 85 S CB -0.352 63.013 63.200 0.274 0.000 0.759 85 S HN 0.389 nan 8.310 nan 0.000 0.523 86 W N 0.087 121.472 121.300 0.140 0.000 2.870 86 W HA 0.529 4.951 4.660 -0.397 0.000 0.358 86 W C 1.518 178.040 176.519 0.005 0.000 1.043 86 W CA -0.741 56.617 57.345 0.022 0.000 1.692 86 W CB 0.209 29.662 29.460 -0.012 0.000 1.100 86 W HN 0.199 nan 8.180 nan 0.000 0.557 87 L N 0.206 121.546 121.223 0.194 0.000 2.093 87 L HA -0.142 3.941 4.340 -0.428 0.000 0.208 87 L C 2.324 179.305 176.870 0.186 0.000 1.085 87 L CA 1.503 56.418 54.840 0.125 0.000 0.755 87 L CB -0.143 41.931 42.059 0.025 0.000 0.904 87 L HN 0.008 nan 8.230 nan 0.000 0.435 88 E N -0.389 119.919 120.200 0.180 0.000 2.042 88 E HA -0.136 3.958 4.350 -0.428 0.000 0.189 88 E C -0.525 176.257 176.600 0.304 0.000 0.974 88 E CA 0.694 57.231 56.400 0.228 0.000 0.806 88 E CB -0.734 29.075 29.700 0.182 0.000 0.769 88 E HN 0.367 nan 8.360 nan 0.000 0.451 89 P HA -0.142 nan 4.420 nan 0.000 0.219 89 P C 1.387 178.973 177.300 0.476 0.000 1.146 89 P CA 1.072 64.352 63.100 0.301 0.000 0.808 89 P CB 0.027 31.731 31.700 0.007 0.000 0.779 90 V N 0.957 121.051 119.914 0.300 0.000 2.515 90 V HA -0.234 3.629 4.120 -0.428 0.000 0.250 90 V C 2.448 178.606 176.094 0.107 0.000 1.058 90 V CA 1.922 64.320 62.300 0.163 0.000 1.064 90 V CB -1.598 30.278 31.823 0.089 0.000 0.675 90 V HN 0.218 nan 8.190 nan 0.000 0.461 91 R N 0.352 120.814 120.500 -0.063 0.000 2.241 91 R HA -0.095 3.988 4.340 -0.428 0.000 0.224 91 R C 1.746 177.492 176.300 -0.925 0.000 1.101 91 R CA 1.762 57.516 56.100 -0.576 0.000 0.995 91 R CB -0.663 29.148 30.300 -0.816 0.000 0.870 91 R HN 0.465 nan 8.270 nan 0.000 0.463 92 F N 0.355 120.205 119.950 -0.167 0.000 2.797 92 F HA 0.137 4.406 4.527 -0.429 0.000 0.302 92 F C 1.652 177.402 175.800 -0.084 0.000 1.130 92 F CA -0.356 57.612 58.000 -0.054 0.000 1.387 92 F CB -0.009 39.116 39.000 0.208 0.000 1.107 92 F HN -0.069 nan 8.300 nan 0.000 0.577 93 L N 0.530 121.741 121.223 -0.019 0.000 1.990 93 L HA -0.195 3.888 4.340 -0.428 0.000 0.213 93 L C 2.370 179.271 176.870 0.052 0.000 1.072 93 L CA 1.805 56.534 54.840 -0.185 0.000 0.755 93 L CB -0.451 41.617 42.059 0.016 0.000 0.889 93 L HN -0.024 nan 8.230 nan 0.000 0.432 94 R N -0.661 119.921 120.500 0.136 0.000 2.316 94 R HA 0.023 4.106 4.340 -0.428 0.000 0.202 94 R C 2.242 178.717 176.300 0.292 0.000 1.029 94 R CA 0.919 57.165 56.100 0.243 0.000 1.018 94 R CB -1.197 29.175 30.300 0.121 0.000 0.888 94 R HN 0.639 nan 8.270 nan 0.000 0.471 95 S N -0.063 115.761 115.700 0.208 0.000 2.453 95 S HA -0.070 4.143 4.470 -0.428 0.000 0.231 95 S C 1.883 176.567 174.600 0.140 0.000 1.005 95 S CA 0.549 58.880 58.200 0.218 0.000 0.949 95 S CB -0.136 63.247 63.200 0.305 0.000 0.774 95 S HN 0.221 nan 8.310 nan 0.000 0.510 96 M N -0.172 119.463 119.600 0.058 0.000 2.562 96 M HA 0.249 4.472 4.480 -0.428 0.000 0.257 96 M C 0.691 176.877 176.300 -0.191 0.000 1.099 96 M CA 0.886 56.111 55.300 -0.124 0.000 1.099 96 M CB -0.475 31.962 32.600 -0.270 0.000 1.427 96 M HN 0.235 nan 8.290 nan 0.000 0.489 97 F N 0.426 120.447 119.950 0.119 0.000 2.765 97 F HA 0.343 4.612 4.527 -0.429 0.000 0.302 97 F C 1.333 177.253 175.800 0.201 0.000 1.111 97 F CA -0.436 57.701 58.000 0.228 0.000 1.359 97 F CB -0.134 38.980 39.000 0.190 0.000 1.097 97 F HN -0.024 nan 8.300 nan 0.000 0.577 98 A N 0.160 123.131 122.820 0.253 0.000 2.284 98 A HA 0.466 4.529 4.320 -0.428 0.000 0.317 98 A C -0.226 177.430 177.584 0.120 0.000 1.120 98 A CA -0.882 51.263 52.037 0.180 0.000 0.900 98 A CB 0.456 19.539 19.000 0.138 0.000 1.319 98 A HN 0.230 nan 8.150 nan 0.000 0.494 99 N N 0.552 119.314 118.700 0.105 0.000 2.437 99 N HA 0.365 4.848 4.740 -0.428 0.000 0.243 99 N C 0.206 175.750 175.510 0.056 0.000 1.041 99 N CA 0.472 53.566 53.050 0.073 0.000 0.940 99 N CB 0.578 39.109 38.487 0.074 0.000 1.133 99 N HN 1.292 nan 8.380 nan 0.000 0.506 100 N N 1.095 119.821 118.700 0.043 0.000 2.738 100 N HA -0.185 4.298 4.740 -0.428 0.000 0.249 100 N C -0.721 174.823 175.510 0.057 0.000 1.047 100 N CA 0.953 54.029 53.050 0.044 0.000 0.707 100 N CB -2.015 nan 38.487 nan 0.000 0.937 100 N HN 0.672 nan 8.380 nan 0.000 0.545 101 L N 0.190 121.458 121.223 0.074 0.000 2.356 101 L HA 0.809 4.892 4.340 -0.428 0.000 0.277 101 L C -0.172 176.772 176.870 0.122 0.000 0.996 101 L CA -0.915 53.980 54.840 0.092 0.000 0.822 101 L CB 1.973 44.096 42.059 0.108 0.000 1.256 101 L HN 0.214 nan 8.230 nan 0.000 0.413 102 V N 4.421 124.410 119.914 0.124 0.000 2.483 102 V HA 0.192 4.055 4.120 -0.428 0.000 0.295 102 V C -0.554 175.671 176.094 0.218 0.000 1.035 102 V CA -0.618 61.792 62.300 0.185 0.000 0.896 102 V CB 1.463 33.376 31.823 0.150 0.000 0.986 102 V HN 0.637 nan 8.190 nan 0.000 0.447 103 Y N 4.615 125.039 120.300 0.208 0.000 2.810 103 Y HA 0.001 4.295 4.550 -0.426 0.000 0.332 103 Y C 1.194 177.130 175.900 0.060 0.000 1.243 103 Y CA -0.548 57.619 58.100 0.112 0.000 1.537 103 Y CB 0.510 39.000 38.460 0.051 0.000 1.265 103 Y HN 0.868 nan 8.280 nan 0.000 0.572 104 D N 1.939 122.013 120.400 -0.544 0.000 2.325 104 D HA -0.004 4.379 4.640 -0.428 0.000 0.225 104 D C 1.133 177.008 176.300 -0.709 0.000 1.096 104 D CA 0.749 54.465 54.000 -0.473 0.000 0.844 104 D CB -0.775 39.879 40.800 -0.242 0.000 0.925 104 D HN 0.800 nan 8.370 nan 0.000 0.513 105 T N -3.780 109.856 114.554 -1.530 0.000 6.974 105 T HA -0.296 3.797 4.350 -0.428 0.000 0.287 105 T C 0.485 174.891 174.700 -0.491 0.000 2.146 105 T CA 1.021 62.558 62.100 -0.937 0.000 3.451 105 T CB -2.966 65.703 68.868 -0.331 0.000 1.630 105 T HN 0.651 nan 8.240 nan 0.000 1.173 106 S N 0.595 116.010 115.700 -0.476 0.000 2.589 106 S HA 0.403 4.616 4.470 -0.428 0.000 0.265 106 S C 0.117 174.708 174.600 -0.015 0.000 1.342 106 S CA 0.087 58.189 58.200 -0.163 0.000 1.005 106 S CB 0.836 63.962 63.200 -0.124 0.000 0.909 106 S HN 0.740 nan 8.310 nan 0.000 0.555 107 D N 1.136 121.520 120.400 -0.028 0.000 2.662 107 D HA -0.062 4.321 4.640 -0.428 0.000 0.233 107 D C 0.027 176.313 176.300 -0.024 0.000 1.129 107 D CA 0.579 54.562 54.000 -0.029 0.000 0.851 107 D CB -0.061 40.718 40.800 -0.035 0.000 1.152 107 D HN 0.517 nan 8.370 nan 0.000 0.507 108 S N 3.963 119.627 115.700 -0.060 0.000 3.173 108 S HA -0.172 4.042 4.470 -0.428 0.000 0.206 108 S C -0.330 174.182 174.600 -0.147 0.000 0.495 108 S CA 0.460 58.559 58.200 -0.169 0.000 1.867 108 S CB -1.111 61.842 63.200 -0.413 0.000 0.964 108 S HN 0.636 nan 8.310 nan 0.000 0.485 109 D N 2.008 122.305 120.400 -0.171 0.000 1.987 109 D HA -0.190 4.193 4.640 -0.428 0.000 0.052 109 D C 0.788 176.967 176.300 -0.202 0.000 0.860 109 D CA 1.302 55.108 54.000 -0.323 0.000 0.189 109 D CB 0.282 40.715 40.800 -0.612 0.000 0.697 109 D HN 0.540 nan 8.370 nan 0.000 0.181 110 D N -0.397 119.839 120.400 -0.275 0.000 2.411 110 D HA -0.213 4.170 4.640 -0.428 0.000 0.226 110 D C 1.138 177.538 176.300 0.167 0.000 0.988 110 D CA 1.031 54.998 54.000 -0.056 0.000 0.938 110 D CB -0.351 40.434 40.800 -0.025 0.000 0.883 110 D HN 0.461 nan 8.370 nan 0.000 0.525 111 Y N -0.321 120.014 120.300 0.058 0.000 2.500 111 Y HA 0.092 4.386 4.550 -0.428 0.000 0.270 111 Y C 1.660 177.648 175.900 0.147 0.000 1.134 111 Y CA -0.553 57.597 58.100 0.084 0.000 1.293 111 Y CB -0.945 37.545 38.460 0.050 0.000 1.063 111 Y HN 0.110 nan 8.280 nan 0.000 0.534 112 H N 0.789 119.950 119.070 0.152 0.000 2.566 112 H HA -0.116 4.183 4.556 -0.427 0.000 0.285 112 H C 2.282 177.676 175.328 0.110 0.000 1.041 112 H CA 0.445 56.559 56.048 0.109 0.000 1.207 112 H CB -0.406 29.399 29.762 0.071 0.000 1.353 112 H HN 0.297 nan 8.280 nan 0.000 0.604 113 L N -0.115 121.229 121.223 0.203 0.000 2.151 113 L HA -0.309 3.774 4.340 -0.428 0.000 0.219 113 L C 1.493 178.414 176.870 0.084 0.000 1.083 113 L CA 1.647 56.568 54.840 0.134 0.000 0.782 113 L CB -0.367 41.779 42.059 0.146 0.000 0.891 113 L HN 0.394 nan 8.230 nan 0.000 0.439 114 L N -0.316 120.959 121.223 0.086 0.000 2.131 114 L HA -0.242 3.841 4.340 -0.428 0.000 0.210 114 L C 2.589 179.453 176.870 -0.009 0.000 1.092 114 L CA 1.510 56.381 54.840 0.052 0.000 0.759 114 L CB -0.629 41.483 42.059 0.088 0.000 0.903 114 L HN 0.294 nan 8.230 nan 0.000 0.435 115 K N 0.448 120.797 120.400 -0.085 0.000 2.097 115 K HA -0.199 3.864 4.320 -0.428 0.000 0.205 115 K C 1.903 178.505 176.600 0.004 0.000 1.050 115 K CA 1.287 57.515 56.287 -0.099 0.000 0.938 115 K CB -0.194 32.195 32.500 -0.184 0.000 0.718 115 K HN 0.219 nan 8.250 nan 0.000 0.442 116 D N 0.210 120.637 120.400 0.045 0.000 2.088 116 D HA -0.201 4.182 4.640 -0.428 0.000 0.191 116 D C 1.908 178.249 176.300 0.068 0.000 0.992 116 D CA 1.381 55.430 54.000 0.082 0.000 0.831 116 D CB -0.211 40.656 40.800 0.110 0.000 0.973 116 D HN 0.154 nan 8.370 nan 0.000 0.447 117 L N 1.585 122.830 121.223 0.036 0.000 2.051 117 L HA -0.186 3.897 4.340 -0.428 0.000 0.214 117 L C 2.387 179.274 176.870 0.027 0.000 1.076 117 L CA 2.172 57.023 54.840 0.019 0.000 0.758 117 L CB -0.923 41.139 42.059 0.006 0.000 0.890 117 L HN 0.167 nan 8.230 nan 0.000 0.433 118 E N -0.867 119.348 120.200 0.024 0.000 2.038 118 E HA -0.294 3.799 4.350 -0.428 0.000 0.195 118 E C 2.110 178.723 176.600 0.023 0.000 1.000 118 E CA 1.554 57.967 56.400 0.022 0.000 0.803 118 E CB -0.247 29.460 29.700 0.011 0.000 0.750 118 E HN 0.606 nan 8.360 nan 0.000 0.448 119 E N -0.063 120.153 120.200 0.027 0.000 2.106 119 E HA -0.123 3.970 4.350 -0.428 0.000 0.192 119 E C 2.032 178.646 176.600 0.024 0.000 0.984 119 E CA 1.104 57.520 56.400 0.025 0.000 0.806 119 E CB -0.313 29.405 29.700 0.030 0.000 0.750 119 E HN 0.373 nan 8.360 nan 0.000 0.458 120 G N 1.614 110.442 108.800 0.046 0.000 2.440 120 G HA2 -0.237 3.466 3.960 -0.428 0.000 0.218 120 G HA3 -0.237 3.466 3.960 -0.428 0.000 0.218 120 G C 1.776 176.671 174.900 -0.009 0.000 1.154 120 G CA 1.002 46.131 45.100 0.048 0.000 0.767 120 G HN 0.278 nan 8.290 nan 0.000 0.552 121 I N 0.039 120.609 120.570 0.000 0.000 2.163 121 I HA -0.197 3.716 4.170 -0.428 0.000 0.240 121 I C 2.995 179.102 176.117 -0.016 0.000 1.081 121 I CA 1.257 62.551 61.300 -0.009 0.000 1.353 121 I CB -0.378 37.634 38.000 0.020 0.000 1.054 121 I HN 0.187 nan 8.210 nan 0.000 0.407 122 Q N 0.053 119.852 119.800 -0.002 0.000 2.181 122 Q HA -0.184 3.899 4.340 -0.428 0.000 0.205 122 Q C 2.174 178.163 176.000 -0.019 0.000 0.980 122 Q CA 2.016 57.817 55.803 -0.003 0.000 0.862 122 Q CB -0.204 28.538 28.738 0.007 0.000 0.905 122 Q HN 0.506 nan 8.270 nan 0.000 0.429 123 T N 0.891 115.427 114.554 -0.030 0.000 2.737 123 T HA -0.076 4.017 4.350 -0.428 0.000 0.265 123 T C 1.784 176.434 174.700 -0.084 0.000 1.038 123 T CA 0.723 62.795 62.100 -0.048 0.000 1.144 123 T CB -0.183 68.658 68.868 -0.046 0.000 0.866 123 T HN 0.191 nan 8.240 nan 0.000 0.434 124 L N 0.362 121.503 121.223 -0.137 0.000 2.081 124 L HA -0.177 3.906 4.340 -0.428 0.000 0.212 124 L C 2.656 179.463 176.870 -0.106 0.000 1.080 124 L CA 1.454 56.163 54.840 -0.218 0.000 0.754 124 L CB -0.528 41.324 42.059 -0.345 0.000 0.893 124 L HN 0.347 nan 8.230 nan 0.000 0.433 125 M N -0.990 118.580 119.600 -0.051 0.000 2.086 125 M HA -0.126 4.098 4.480 -0.428 0.000 0.261 125 M C 2.175 178.469 176.300 -0.010 0.000 1.067 125 M CA 1.934 57.226 55.300 -0.012 0.000 1.116 125 M CB -0.801 31.801 32.600 0.003 0.000 1.348 125 M HN 0.320 nan 8.290 nan 0.000 0.407 126 G N -0.545 108.244 108.800 -0.017 0.000 2.598 126 G HA2 -0.115 3.589 3.960 -0.428 0.000 0.215 126 G HA3 -0.115 3.589 3.960 -0.428 0.000 0.215 126 G C 1.725 176.617 174.900 -0.014 0.000 1.131 126 G CA 0.245 45.338 45.100 -0.011 0.000 0.785 126 G HN 0.260 nan 8.290 nan 0.000 0.539 127 R N -0.324 120.161 120.500 -0.025 0.000 2.112 127 R HA 0.235 4.319 4.340 -0.428 0.000 0.216 127 R C 2.200 178.501 176.300 0.002 0.000 1.080 127 R CA 0.193 56.281 56.100 -0.021 0.000 0.996 127 R CB -0.305 29.966 30.300 -0.049 0.000 0.902 127 R HN 0.356 nan 8.270 nan 0.000 0.449 128 L N 1.101 122.330 121.223 0.011 0.000 2.554 128 L HA 0.045 4.129 4.340 -0.428 0.000 0.226 128 L C 0.434 177.319 176.870 0.026 0.000 1.137 128 L CA 0.260 55.122 54.840 0.036 0.000 0.863 128 L CB -0.434 41.663 42.059 0.064 0.000 0.985 128 L HN 0.204 nan 8.230 nan 0.000 0.451 138 I N 0.899 121.470 120.570 0.001 0.000 3.616 138 I HA 0.342 4.255 4.170 -0.428 0.000 0.296 138 I C -0.375 175.725 176.117 -0.028 0.000 1.226 138 I CA 0.037 61.330 61.300 -0.012 0.000 1.394 138 I CB 0.595 38.589 38.000 -0.010 0.000 1.171 138 I HN 0.413 nan 8.210 nan 0.000 0.442 139 L N 3.039 124.241 121.223 -0.034 0.000 2.296 139 L HA 0.627 4.710 4.340 -0.428 0.000 0.286 139 L C 0.066 176.886 176.870 -0.084 0.000 1.023 139 L CA -0.009 54.791 54.840 -0.068 0.000 0.812 139 L CB 1.108 43.118 42.059 -0.082 0.000 1.223 139 L HN 0.205 nan 8.230 nan 0.000 0.421 140 K N 4.360 124.696 120.400 -0.106 0.000 2.211 140 K HA 0.654 4.718 4.320 -0.428 0.000 0.275 140 K C -0.668 175.795 176.600 -0.228 0.000 1.024 140 K CA -0.532 55.680 56.287 -0.124 0.000 0.887 140 K CB 0.817 33.265 32.500 -0.087 0.000 1.084 140 K HN 0.711 nan 8.250 nan 0.000 0.463 141 Q N 1.753 121.349 119.800 -0.341 0.000 2.339 141 Q HA 0.372 4.455 4.340 -0.428 0.000 0.268 141 Q C -0.535 175.178 176.000 -0.478 0.000 1.027 141 Q CA -0.863 54.593 55.803 -0.579 0.000 0.759 141 Q CB 1.730 29.753 28.738 -1.193 0.000 1.244 141 Q HN 0.843 nan 8.270 nan 0.000 0.464 142 T N -0.750 113.554 114.554 -0.416 0.000 2.841 142 T HA 0.537 4.630 4.350 -0.428 0.000 0.283 142 T C -0.806 173.633 174.700 -0.434 0.000 1.000 142 T CA -0.457 61.443 62.100 -0.334 0.000 0.977 142 T CB 0.842 69.594 68.868 -0.194 0.000 0.979 142 T HN 0.291 nan 8.240 nan 0.000 0.446 143 Y N 1.844 121.915 120.300 -0.382 0.000 2.301 143 Y HA 0.489 4.841 4.550 -0.328 0.000 0.325 143 Y C 1.385 177.068 175.900 -0.361 0.000 1.203 143 Y CA -0.267 57.559 58.100 -0.457 0.000 1.255 143 Y CB 1.280 39.204 38.460 -0.892 0.000 1.232 143 Y HN 0.817 nan 8.280 nan 0.000 0.501 144 S N 2.162 117.793 115.700 -0.115 0.000 2.589 144 S HA 0.119 4.332 4.470 -0.428 0.000 0.265 144 S C -0.094 174.364 174.600 -0.238 0.000 1.342 144 S CA -0.824 57.288 58.200 -0.146 0.000 1.005 144 S CB 0.432 63.569 63.200 -0.105 0.000 0.909 144 S HN 0.467 nan 8.310 nan 0.000 0.555 145 K N 0.366 120.631 120.400 -0.225 0.000 2.185 145 K HA 0.274 4.337 4.320 -0.428 0.000 0.271 145 K C -0.560 175.888 176.600 -0.253 0.000 1.013 145 K CA -0.284 55.831 56.287 -0.287 0.000 0.943 145 K CB 0.286 32.595 32.500 -0.318 0.000 0.998 145 K HN 0.426 nan 8.250 nan 0.000 0.468 146 F N 1.600 121.510 119.950 -0.067 0.000 2.628 146 F HA -0.094 4.185 4.527 -0.415 0.000 0.346 146 F C 0.968 176.720 175.800 -0.080 0.000 1.188 146 F CA 0.239 58.216 58.000 -0.039 0.000 1.376 146 F CB 0.347 39.366 39.000 0.031 0.000 1.104 146 F HN 0.533 nan 8.300 nan 0.000 0.616 147 D N -0.272 120.227 120.400 0.165 0.000 2.326 147 D HA 0.278 4.661 4.640 -0.428 0.000 0.251 147 D C -0.221 176.120 176.300 0.070 0.000 1.023 147 D CA -0.172 53.871 54.000 0.071 0.000 0.966 147 D CB 0.924 41.755 40.800 0.050 0.000 1.156 147 D HN 0.572 nan 8.370 nan 0.000 0.494 155 A N -0.160 122.695 122.820 0.059 0.000 1.877 155 A HA -0.073 3.990 4.320 -0.428 0.000 0.216 155 A C 2.281 179.925 177.584 0.099 0.000 1.186 155 A CA 2.477 54.552 52.037 0.063 0.000 0.620 155 A CB -0.910 18.113 19.000 0.037 0.000 0.822 155 A HN 0.502 nan 8.150 nan 0.000 0.443 156 L N -0.497 120.784 121.223 0.098 0.000 2.013 156 L HA -0.150 3.934 4.340 -0.428 0.000 0.212 156 L C 2.289 179.332 176.870 0.289 0.000 1.073 156 L CA 1.915 56.851 54.840 0.160 0.000 0.753 156 L CB -0.395 41.706 42.059 0.071 0.000 0.890 156 L HN 0.443 nan 8.230 nan 0.000 0.432 157 L N -0.948 120.421 121.223 0.243 0.000 2.109 157 L HA -0.193 3.890 4.340 -0.428 0.000 0.207 157 L C 2.611 179.651 176.870 0.283 0.000 1.086 157 L CA 1.351 56.383 54.840 0.319 0.000 0.760 157 L CB -0.306 41.891 42.059 0.229 0.000 0.910 157 L HN 0.401 nan 8.230 nan 0.000 0.437 158 K N 0.022 120.536 120.400 0.190 0.000 2.002 158 K HA -0.210 3.853 4.320 -0.428 0.000 0.209 158 K C 1.805 178.495 176.600 0.150 0.000 1.048 158 K CA 1.741 58.116 56.287 0.147 0.000 0.930 158 K CB 0.046 32.605 32.500 0.099 0.000 0.714 158 K HN 0.302 nan 8.250 nan 0.000 0.438 159 N N 0.112 118.904 118.700 0.153 0.000 2.120 159 N HA -0.202 4.281 4.740 -0.428 0.000 0.188 159 N C 1.673 177.134 175.510 -0.083 0.000 1.024 159 N CA 1.021 54.135 53.050 0.107 0.000 0.852 159 N CB -0.591 37.899 38.487 0.004 0.000 1.003 159 N HN 0.251 nan 8.380 nan 0.000 0.424 160 Y N 1.543 121.728 120.300 -0.191 0.000 2.151 160 Y HA -0.122 4.173 4.550 -0.425 0.000 0.284 160 Y C 2.368 178.248 175.900 -0.034 0.000 1.166 160 Y CA 1.526 59.560 58.100 -0.110 0.000 1.163 160 Y CB -0.866 37.813 38.460 0.366 0.000 0.974 160 Y HN 0.047 nan 8.280 nan 0.000 0.511 161 G N -0.684 108.165 108.800 0.081 0.000 2.403 161 G HA2 -0.162 3.541 3.960 -0.428 0.000 0.216 161 G HA3 -0.162 3.541 3.960 -0.428 0.000 0.216 161 G C 1.866 176.786 174.900 0.033 0.000 1.154 161 G CA 0.662 45.712 45.100 -0.083 0.000 0.784 161 G HN 0.428 nan 8.290 nan 0.000 0.538 162 L N -0.266 121.029 121.223 0.120 0.000 2.046 162 L HA -0.029 4.054 4.340 -0.428 0.000 0.208 162 L C 2.721 179.731 176.870 0.233 0.000 1.077 162 L CA 0.328 55.281 54.840 0.189 0.000 0.747 162 L CB -0.249 41.845 42.059 0.058 0.000 0.896 162 L HN 0.128 nan 8.230 nan 0.000 0.432 163 L N -1.277 120.075 121.223 0.214 0.000 2.056 163 L HA -0.240 3.843 4.340 -0.428 0.000 0.207 163 L C 2.339 179.329 176.870 0.200 0.000 1.078 163 L CA 1.674 56.645 54.840 0.218 0.000 0.749 163 L CB -1.215 40.924 42.059 0.134 0.000 0.901 163 L HN 0.215 nan 8.230 nan 0.000 0.433 164 Y N -0.470 119.814 120.300 -0.027 0.000 2.114 164 Y HA -0.338 3.951 4.550 -0.434 0.000 0.282 164 Y C 2.707 178.477 175.900 -0.218 0.000 1.165 164 Y CA 2.034 59.957 58.100 -0.295 0.000 1.148 164 Y CB -0.500 37.390 38.460 -0.951 0.000 0.972 164 Y HN 0.193 nan 8.280 nan 0.000 0.504 165 c N -0.446 118.135 118.600 -0.032 0.000 2.450 165 c HA -0.100 4.213 4.570 -0.428 0.000 0.279 165 c C 2.539 176.598 174.090 -0.053 0.000 1.335 165 c CA 0.571 56.908 56.329 0.013 0.000 1.749 165 c CB -1.885 40.813 42.510 0.314 0.000 1.963 165 c HN 0.711 nan 8.230 nan 0.000 0.501 166 F N 2.266 121.924 119.950 -0.487 0.000 2.102 166 F HA -0.088 4.179 4.527 -0.434 0.000 0.298 166 F C 2.594 177.985 175.800 -0.681 0.000 1.105 166 F CA 1.641 58.939 58.000 -1.170 0.000 1.239 166 F CB -0.744 37.377 39.000 -1.465 0.000 0.991 166 F HN 0.094 nan 8.300 nan 0.000 0.474 167 R N 0.676 120.849 120.500 -0.546 0.000 2.073 167 R HA -0.146 3.937 4.340 -0.428 0.000 0.234 167 R C 2.322 178.286 176.300 -0.560 0.000 1.134 167 R CA 1.494 57.254 56.100 -0.566 0.000 0.952 167 R CB -0.232 29.802 30.300 -0.444 0.000 0.850 167 R HN 0.204 nan 8.270 nan 0.000 0.433 168 K N 0.371 120.431 120.400 -0.566 0.000 2.063 168 K HA -0.146 3.917 4.320 -0.428 0.000 0.208 168 K C 1.622 177.975 176.600 -0.411 0.000 1.048 168 K CA 1.549 57.531 56.287 -0.508 0.000 0.928 168 K CB -0.182 31.998 32.500 -0.534 0.000 0.713 168 K HN 0.289 nan 8.250 nan 0.000 0.442 169 D N 0.387 120.605 120.400 -0.304 0.000 2.149 169 D HA -0.090 4.293 4.640 -0.428 0.000 0.201 169 D C 1.902 177.989 176.300 -0.354 0.000 0.972 169 D CA 0.889 54.762 54.000 -0.211 0.000 0.835 169 D CB 0.010 40.895 40.800 0.142 0.000 0.966 169 D HN 0.053 nan 8.370 nan 0.000 0.476 170 M N 0.522 119.815 119.600 -0.511 0.000 2.200 170 M HA -0.086 4.137 4.480 -0.428 0.000 0.265 170 M C 1.726 177.583 176.300 -0.739 0.000 1.066 170 M CA 1.011 55.971 55.300 -0.567 0.000 1.127 170 M CB -0.843 31.337 32.600 -0.701 0.000 1.379 170 M HN -0.031 nan 8.290 nan 0.000 0.420 171 D N 0.473 120.263 120.400 -1.017 0.000 2.092 171 D HA -0.218 4.165 4.640 -0.428 0.000 0.193 171 D C 1.943 177.911 176.300 -0.552 0.000 0.994 171 D CA 1.628 55.007 54.000 -1.036 0.000 0.828 171 D CB 0.113 40.487 40.800 -0.709 0.000 0.963 171 D HN 0.077 nan 8.370 nan 0.000 0.450 172 K N 0.079 120.170 120.400 -0.515 0.000 2.020 172 K HA -0.126 3.937 4.320 -0.428 0.000 0.212 172 K C 2.049 178.311 176.600 -0.564 0.000 1.050 172 K CA 1.530 57.466 56.287 -0.586 0.000 0.929 172 K CB -0.752 31.369 32.500 -0.632 0.000 0.714 172 K HN 0.124 nan 8.250 nan 0.000 0.443 173 V N 1.151 120.822 119.914 -0.404 0.000 2.282 173 V HA -0.299 3.564 4.120 -0.428 0.000 0.249 173 V C 2.448 178.473 176.094 -0.115 0.000 1.057 173 V CA 2.456 64.624 62.300 -0.220 0.000 1.032 173 V CB -0.636 31.090 31.823 -0.160 0.000 0.645 173 V HN 0.556 nan 8.190 nan 0.000 0.447 174 E N -0.274 119.835 120.200 -0.153 0.000 2.077 174 E HA -0.214 3.879 4.350 -0.428 0.000 0.193 174 E C 2.217 178.818 176.600 0.002 0.000 0.989 174 E CA 1.781 58.155 56.400 -0.043 0.000 0.800 174 E CB -0.155 29.539 29.700 -0.010 0.000 0.746 174 E HN 0.644 nan 8.360 nan 0.000 0.452 175 T N 0.496 115.023 114.554 -0.044 0.000 2.674 175 T HA -0.144 3.949 4.350 -0.428 0.000 0.265 175 T C 1.391 176.228 174.700 0.227 0.000 1.039 175 T CA 1.340 63.467 62.100 0.045 0.000 1.150 175 T CB -0.340 68.511 68.868 -0.028 0.000 0.864 175 T HN 0.162 nan 8.240 nan 0.000 0.427 176 F N 0.705 120.626 119.950 -0.049 0.000 2.146 176 F HA 0.077 4.345 4.527 -0.431 0.000 0.298 176 F C 2.095 177.891 175.800 -0.005 0.000 1.096 176 F CA 0.002 57.984 58.000 -0.030 0.000 1.275 176 F CB -1.207 37.772 39.000 -0.034 0.000 1.008 176 F HN 0.074 nan 8.300 nan 0.000 0.480 177 L N -0.099 121.246 121.223 0.203 0.000 2.083 177 L HA -0.164 3.919 4.340 -0.428 0.000 0.209 177 L C 2.575 179.495 176.870 0.084 0.000 1.083 177 L CA 1.458 56.397 54.840 0.164 0.000 0.752 177 L CB -0.963 41.191 42.059 0.159 0.000 0.899 177 L HN 0.011 nan 8.230 nan 0.000 0.433 178 R N -1.234 119.298 120.500 0.053 0.000 2.073 178 R HA -0.188 3.895 4.340 -0.428 0.000 0.234 178 R C 2.364 178.628 176.300 -0.061 0.000 1.134 178 R CA 1.713 57.806 56.100 -0.013 0.000 0.952 178 R CB -0.258 30.046 30.300 0.005 0.000 0.850 178 R HN 0.250 nan 8.270 nan 0.000 0.433 179 M N -0.244 119.344 119.600 -0.021 0.000 2.080 179 M HA -0.208 4.016 4.480 -0.428 0.000 0.260 179 M C 1.940 178.173 176.300 -0.113 0.000 1.068 179 M CA 1.709 56.974 55.300 -0.058 0.000 1.109 179 M CB 0.049 32.621 32.600 -0.046 0.000 1.342 179 M HN 0.089 nan 8.290 nan 0.000 0.405 180 V N 0.168 120.023 119.914 -0.098 0.000 2.295 180 V HA -0.328 3.535 4.120 -0.428 0.000 0.246 180 V C 2.267 178.097 176.094 -0.441 0.000 1.049 180 V CA 2.334 64.552 62.300 -0.135 0.000 1.024 180 V CB -1.055 30.800 31.823 0.054 0.000 0.648 180 V HN 0.626 nan 8.190 nan 0.000 0.447 181 Q N -0.752 118.634 119.800 -0.690 0.000 2.061 181 Q HA -0.263 3.820 4.340 -0.428 0.000 0.204 181 Q C 2.352 178.023 176.000 -0.548 0.000 0.984 181 Q CA 2.708 57.859 55.803 -1.087 0.000 0.846 181 Q CB -0.317 28.050 28.738 -0.617 0.000 0.902 181 Q HN 0.711 nan 8.270 nan 0.000 0.421 182 c N 0.979 119.394 118.600 -0.309 0.000 2.436 182 c HA -0.094 4.219 4.570 -0.428 0.000 0.277 182 c C 2.570 176.565 174.090 -0.159 0.000 1.241 182 c CA 0.923 57.141 56.329 -0.184 0.000 1.721 182 c CB -1.062 41.376 42.510 -0.121 0.000 2.043 182 c HN 0.560 nan 8.230 nan 0.000 0.472 183 R N 1.406 121.813 120.500 -0.154 0.000 2.152 183 R HA -0.043 4.041 4.340 -0.428 0.000 0.232 183 R C 1.832 178.074 176.300 -0.097 0.000 1.117 183 R CA 1.411 57.447 56.100 -0.107 0.000 0.981 183 R CB -1.013 29.234 30.300 -0.089 0.000 0.870 183 R HN 0.511 nan 8.270 nan 0.000 0.451 184 S N 0.219 115.828 115.700 -0.153 0.000 2.492 184 S HA 0.125 4.339 4.470 -0.428 0.000 0.218 184 S C 0.673 175.246 174.600 -0.045 0.000 1.016 184 S CA -0.086 58.070 58.200 -0.074 0.000 0.916 184 S CB 0.749 63.936 63.200 -0.022 0.000 0.791 184 S HN -0.044 nan 8.310 nan 0.000 0.513 185 V N 2.697 122.539 119.914 -0.121 0.000 2.349 185 V HA 0.312 4.176 4.120 -0.428 0.000 0.284 185 V C -0.294 175.765 176.094 -0.058 0.000 1.014 185 V CA -0.813 61.457 62.300 -0.050 0.000 0.826 185 V CB 1.508 33.315 31.823 -0.027 0.000 1.009 185 V HN 0.226 nan 8.190 nan 0.000 0.431 186 E N 2.727 122.910 120.200 -0.029 0.000 2.344 186 E HA 0.423 4.516 4.350 -0.428 0.000 0.270 186 E C 1.230 177.817 176.600 -0.023 0.000 1.021 186 E CA 1.017 57.400 56.400 -0.028 0.000 0.887 186 E CB 0.975 30.664 29.700 -0.018 0.000 0.997 186 E HN 1.022 nan 8.360 nan 0.000 0.429 187 G N 2.570 111.353 108.800 -0.028 0.000 2.217 187 G HA2 -0.325 3.379 3.960 -0.428 0.000 0.246 187 G HA3 -0.325 3.379 3.960 -0.428 0.000 0.246 187 G C 1.208 176.091 174.900 -0.029 0.000 0.990 187 G CA 0.404 45.490 45.100 -0.023 0.000 0.627 187 G HN 0.538 nan 8.290 nan 0.000 0.522 188 S N -0.783 114.892 115.700 -0.042 0.000 2.419 188 S HA 0.071 4.284 4.470 -0.428 0.000 0.235 188 S C 1.159 175.729 174.600 -0.050 0.000 1.019 188 S CA 1.348 59.517 58.200 -0.051 0.000 0.982 188 S CB -0.164 62.981 63.200 -0.091 0.000 0.789 188 S HN 0.909 nan 8.310 nan 0.000 0.490 189 c N 0.000 118.570 118.600 -0.049 0.000 2.653 189 c HA 0.000 4.313 4.570 -0.428 0.000 0.325 189 c CA 0.000 56.301 56.329 -0.047 0.000 1.963 189 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 189 c HN 0.000 nan 8.230 nan 0.000 0.568