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 1nsl_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXFTCKVNEH ITIRLLEPKD AERLAELIIQ NQQRLGKWLF FXXXXSSADT DATA SEQUENCE YRETIIPDWR RQYADLNGIE AGLLYDGSLC GXISLHNLDQ VNRKAEIGYW DATA SEQUENCE IAKEFEGKGI ITAACRKLIT YAFEELELNR VAICAAVGNE KSRAVPERIG DATA SEQUENCE FLEEGKARDG LYVNGXHHDL VYYSLLKREW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.804 174.900 -0.160 0.000 0.946 0 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 3 T N -1.744 112.880 114.554 0.117 0.000 2.910 3 T HA 0.677 5.026 4.350 -0.001 0.000 0.287 3 T C -1.099 173.608 174.700 0.013 0.000 1.050 3 T CA -1.058 61.058 62.100 0.027 0.000 1.011 3 T CB 2.237 71.100 68.868 -0.009 0.000 1.195 3 T HN 0.633 nan 8.240 nan 0.000 0.540 4 C N 1.649 120.932 119.300 -0.029 0.000 2.340 4 C HA 0.702 5.161 4.460 -0.001 0.000 0.323 4 C C -0.228 174.740 174.990 -0.037 0.000 1.260 4 C CA -0.735 58.260 59.018 -0.039 0.000 1.464 4 C CB -0.186 27.510 27.740 -0.072 0.000 2.156 4 C HN 1.038 nan 8.230 nan 0.000 0.476 5 K N 5.402 125.788 120.400 -0.024 0.000 2.281 5 K HA 0.429 4.748 4.320 -0.001 0.000 0.272 5 K C 0.384 176.969 176.600 -0.024 0.000 1.048 5 K CA -0.406 55.864 56.287 -0.029 0.000 0.898 5 K CB 1.270 33.755 32.500 -0.024 0.000 1.128 5 K HN 0.690 nan 8.250 nan 0.000 0.460 6 V N 3.520 123.417 119.914 -0.029 0.000 2.273 6 V HA -0.106 4.013 4.120 -0.001 0.000 0.242 6 V C 0.544 176.626 176.094 -0.019 0.000 1.035 6 V CA 1.498 63.789 62.300 -0.016 0.000 1.013 6 V CB -0.683 31.129 31.823 -0.017 0.000 0.652 6 V HN 1.049 nan 8.190 nan 0.000 0.452 7 N N -1.174 117.504 118.700 -0.036 0.000 3.507 7 N HA 0.028 4.767 4.740 -0.001 0.000 0.212 7 N C 0.073 175.516 175.510 -0.111 0.000 1.340 7 N CA 0.127 53.142 53.050 -0.057 0.000 0.844 7 N CB 0.666 39.130 38.487 -0.038 0.000 1.647 7 N HN 0.229 nan 8.380 nan 0.000 0.694 8 E N 0.379 120.504 120.200 -0.126 0.000 4.361 8 E HA -0.400 3.949 4.350 -0.001 0.000 0.215 8 E C 0.243 176.722 176.600 -0.202 0.000 0.799 8 E CA 2.765 59.056 56.400 -0.181 0.000 1.186 8 E CB -1.044 28.520 29.700 -0.227 0.000 1.631 8 E HN 0.853 nan 8.360 nan 0.000 0.381 9 H N -0.501 118.461 119.070 -0.179 0.000 2.476 9 H HA 0.298 4.853 4.556 -0.001 0.000 0.292 9 H C 0.958 176.097 175.328 -0.315 0.000 1.019 9 H CA 0.192 56.031 56.048 -0.348 0.000 1.330 9 H CB 0.564 30.049 29.762 -0.462 0.000 1.451 9 H HN -0.006 nan 8.280 nan 0.000 0.535 10 I N 2.638 123.175 120.570 -0.056 0.000 2.330 10 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 10 I C -0.231 175.848 176.117 -0.064 0.000 1.001 10 I CA -0.536 60.730 61.300 -0.058 0.000 1.193 10 I CB 1.529 39.523 38.000 -0.011 0.000 1.345 10 I HN 0.110 nan 8.210 nan 0.000 0.461 11 T N 4.479 118.985 114.554 -0.079 0.000 2.856 11 T HA 0.692 5.042 4.350 -0.001 0.000 0.283 11 T C -0.361 174.285 174.700 -0.090 0.000 1.008 11 T CA -0.729 61.327 62.100 -0.074 0.000 0.997 11 T CB 2.008 70.833 68.868 -0.071 0.000 0.992 11 T HN 0.273 nan 8.240 nan 0.000 0.454 12 I N 2.717 123.234 120.570 -0.089 0.000 2.437 12 I HA 0.680 4.849 4.170 -0.001 0.000 0.298 12 I C 0.268 176.320 176.117 -0.108 0.000 0.984 12 I CA -1.033 60.201 61.300 -0.110 0.000 1.214 12 I CB 1.711 39.646 38.000 -0.108 0.000 1.365 12 I HN 0.853 nan 8.210 nan 0.000 0.469 13 R N 5.345 125.770 120.500 -0.124 0.000 2.692 13 R HA 0.497 4.836 4.340 -0.001 0.000 0.269 13 R C -1.788 174.430 176.300 -0.137 0.000 1.030 13 R CA -0.919 55.111 56.100 -0.117 0.000 0.882 13 R CB 1.206 31.456 30.300 -0.083 0.000 1.250 13 R HN 0.460 nan 8.270 nan 0.000 0.465 14 L N 2.403 123.530 121.223 -0.160 0.000 2.499 14 L HA 0.150 4.489 4.340 -0.001 0.000 0.281 14 L C 0.053 176.889 176.870 -0.056 0.000 1.234 14 L CA 0.084 54.829 54.840 -0.158 0.000 0.839 14 L CB 0.373 42.300 42.059 -0.221 0.000 1.104 14 L HN 0.551 nan 8.230 nan 0.000 0.500 15 L N 2.293 123.527 121.223 0.018 0.000 2.439 15 L HA 0.359 4.698 4.340 -0.001 0.000 0.259 15 L C -0.069 176.853 176.870 0.086 0.000 1.129 15 L CA -0.512 54.373 54.840 0.075 0.000 0.803 15 L CB 0.930 43.104 42.059 0.192 0.000 1.161 15 L HN 0.585 nan 8.230 nan 0.000 0.462 16 E N 0.789 121.031 120.200 0.070 0.000 2.317 16 E HA 0.255 4.605 4.350 -0.001 0.000 0.270 16 E C -2.149 174.488 176.600 0.061 0.000 0.885 16 E CA -1.825 54.610 56.400 0.058 0.000 0.760 16 E CB 1.954 31.671 29.700 0.029 0.000 1.227 16 E HN 0.239 nan 8.360 nan 0.000 0.434 17 P HA -0.310 nan 4.420 nan 0.000 0.222 17 P C 1.127 178.453 177.300 0.043 0.000 1.155 17 P CA 2.117 65.246 63.100 0.048 0.000 0.890 17 P CB 0.093 31.814 31.700 0.034 0.000 0.790 18 K N -1.476 118.942 120.400 0.031 0.000 2.555 18 K HA -0.054 4.265 4.320 -0.001 0.000 0.193 18 K C 0.953 177.565 176.600 0.019 0.000 1.032 18 K CA 1.146 57.446 56.287 0.022 0.000 1.004 18 K CB -0.409 32.099 32.500 0.012 0.000 0.804 18 K HN 0.040 nan 8.250 nan 0.000 0.496 19 D N 1.195 121.610 120.400 0.024 0.000 2.355 19 D HA 0.074 4.713 4.640 -0.001 0.000 0.218 19 D C 1.705 178.011 176.300 0.010 0.000 1.004 19 D CA 0.601 54.608 54.000 0.013 0.000 0.880 19 D CB 0.370 41.181 40.800 0.019 0.000 0.911 19 D HN 0.401 nan 8.370 nan 0.000 0.528 20 A N 1.551 124.391 122.820 0.032 0.000 1.917 20 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 20 A C 2.031 179.630 177.584 0.025 0.000 1.182 20 A CA 1.715 53.779 52.037 0.044 0.000 0.633 20 A CB -0.467 18.590 19.000 0.093 0.000 0.819 20 A HN 0.339 nan 8.150 nan 0.000 0.448 21 E N -0.580 119.636 120.200 0.027 0.000 2.047 21 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 21 E C 2.213 178.821 176.600 0.014 0.000 0.987 21 E CA 1.302 57.718 56.400 0.027 0.000 0.799 21 E CB -0.280 29.435 29.700 0.024 0.000 0.752 21 E HN 0.662 nan 8.360 nan 0.000 0.449 22 R N 0.893 121.395 120.500 0.003 0.000 2.073 22 R HA -0.094 4.245 4.340 -0.001 0.000 0.229 22 R C 2.353 178.646 176.300 -0.012 0.000 1.120 22 R CA 0.669 56.770 56.100 0.001 0.000 0.967 22 R CB -0.305 29.995 30.300 -0.002 0.000 0.862 22 R HN 0.202 nan 8.270 nan 0.000 0.436 23 L N 0.600 121.795 121.223 -0.047 0.000 2.081 23 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 23 L C 2.154 178.946 176.870 -0.129 0.000 1.080 23 L CA 2.226 57.005 54.840 -0.101 0.000 0.754 23 L CB -0.548 41.389 42.059 -0.204 0.000 0.893 23 L HN 0.321 nan 8.230 nan 0.000 0.433 24 A N -1.324 121.440 122.820 -0.092 0.000 1.930 24 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 24 A C 2.176 179.783 177.584 0.038 0.000 1.176 24 A CA 1.274 53.316 52.037 0.009 0.000 0.632 24 A CB -0.514 18.558 19.000 0.119 0.000 0.819 24 A HN 0.558 nan 8.150 nan 0.000 0.445 25 E N -0.880 119.338 120.200 0.029 0.000 2.204 25 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 25 E C 1.290 177.910 176.600 0.032 0.000 0.990 25 E CA 0.816 57.235 56.400 0.031 0.000 0.821 25 E CB -0.092 29.625 29.700 0.029 0.000 0.750 25 E HN 0.438 nan 8.360 nan 0.000 0.477 26 L N 0.159 121.405 121.223 0.038 0.000 2.591 26 L HA 0.076 4.416 4.340 -0.001 0.000 0.228 26 L C 1.458 178.347 176.870 0.033 0.000 1.133 26 L CA 0.764 55.647 54.840 0.070 0.000 0.880 26 L CB 0.357 42.487 42.059 0.118 0.000 1.033 26 L HN 0.072 nan 8.230 nan 0.000 0.450 27 I N -2.363 118.192 120.570 -0.025 0.000 4.139 27 I HA -0.003 4.166 4.170 -0.001 0.000 0.320 27 I C 1.828 177.905 176.117 -0.067 0.000 1.290 27 I CA 0.264 61.479 61.300 -0.141 0.000 1.253 27 I CB 0.501 38.448 38.000 -0.089 0.000 1.122 27 I HN 0.056 nan 8.210 nan 0.000 0.421 28 I N 0.590 121.159 120.570 -0.001 0.000 2.277 28 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 28 I C 1.825 177.938 176.117 -0.006 0.000 1.094 28 I CA 1.271 62.579 61.300 0.015 0.000 1.393 28 I CB -0.034 37.986 38.000 0.034 0.000 1.078 28 I HN 0.173 nan 8.210 nan 0.000 0.417 29 Q N 0.784 120.580 119.800 -0.006 0.000 2.557 29 Q HA -0.055 4.285 4.340 -0.001 0.000 0.217 29 Q C 0.262 176.245 176.000 -0.028 0.000 0.978 29 Q CA 0.541 56.338 55.803 -0.009 0.000 0.950 29 Q CB -0.046 28.693 28.738 0.001 0.000 0.991 29 Q HN 0.458 nan 8.270 nan 0.000 0.533 30 N N -0.692 117.976 118.700 -0.054 0.000 2.162 30 N HA -0.046 4.693 4.740 -0.001 0.000 0.232 30 N C 0.585 176.029 175.510 -0.112 0.000 1.361 30 N CA 0.106 53.098 53.050 -0.097 0.000 0.786 30 N CB 0.525 38.919 38.487 -0.155 0.000 1.290 30 N HN 0.220 nan 8.380 nan 0.000 0.505 31 Q N 1.223 120.988 119.800 -0.058 0.000 2.197 31 Q HA -0.231 4.108 4.340 -0.001 0.000 0.211 31 Q C 1.038 177.024 176.000 -0.024 0.000 0.993 31 Q CA 2.217 58.004 55.803 -0.026 0.000 0.883 31 Q CB -0.010 28.729 28.738 0.001 0.000 0.916 31 Q HN 0.494 nan 8.270 nan 0.000 0.418 32 Q N -0.279 119.508 119.800 -0.022 0.000 2.222 32 Q HA 0.521 4.860 4.340 -0.001 0.000 0.211 32 Q C 0.486 176.485 176.000 -0.001 0.000 1.013 32 Q CA 0.271 56.073 55.803 -0.002 0.000 0.993 32 Q CB 0.146 28.887 28.738 0.006 0.000 1.151 32 Q HN 0.509 nan 8.270 nan 0.000 0.544 33 R N -2.126 118.406 120.500 0.054 0.000 4.037 33 R HA -0.211 4.128 4.340 -0.001 0.000 0.418 33 R C 1.516 177.916 176.300 0.168 0.000 0.701 33 R CA 1.618 57.789 56.100 0.120 0.000 1.660 33 R CB -1.900 28.436 30.300 0.060 0.000 2.238 33 R HN 0.648 nan 8.270 nan 0.000 0.429 34 L N -0.820 120.420 121.223 0.028 0.000 2.418 34 L HA 0.102 4.441 4.340 -0.001 0.000 0.218 34 L C 2.097 179.051 176.870 0.139 0.000 1.125 34 L CA 1.126 55.946 54.840 -0.033 0.000 0.835 34 L CB 0.108 41.998 42.059 -0.281 0.000 0.953 34 L HN 0.459 nan 8.230 nan 0.000 0.454 35 G N -1.100 107.788 108.800 0.145 0.000 2.744 35 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.211 35 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.211 35 G C 1.508 176.515 174.900 0.179 0.000 1.146 35 G CA -0.137 45.046 45.100 0.138 0.000 0.787 35 G HN 0.190 nan 8.290 nan 0.000 0.534 36 K N -0.422 120.118 120.400 0.235 0.000 2.288 36 K HA -0.020 4.299 4.320 -0.001 0.000 0.201 36 K C 1.049 177.758 176.600 0.182 0.000 1.048 36 K CA 0.416 56.819 56.287 0.193 0.000 0.956 36 K CB 0.005 32.607 32.500 0.171 0.000 0.746 36 K HN 0.404 nan 8.250 nan 0.000 0.461 37 W N 1.195 122.548 121.300 0.088 0.000 3.325 37 W HA 0.297 4.957 4.660 -0.001 0.000 0.370 37 W C -0.169 176.424 176.519 0.124 0.000 1.169 37 W CA -0.329 57.092 57.345 0.127 0.000 1.874 37 W CB -0.493 29.089 29.460 0.202 0.000 1.076 37 W HN -0.041 nan 8.180 nan 0.000 0.684 38 L N -0.932 120.452 121.223 0.268 0.000 3.898 38 L HA -0.294 4.045 4.340 -0.001 0.000 0.407 38 L C -0.027 176.974 176.870 0.219 0.000 1.207 38 L CA 0.277 55.226 54.840 0.181 0.000 0.931 38 L CB -2.522 39.606 42.059 0.116 0.000 2.014 38 L HN 0.103 nan 8.230 nan 0.000 0.858 39 F N 0.085 120.075 119.950 0.066 0.000 2.470 39 F HA 0.668 5.193 4.527 -0.002 0.000 0.329 39 F C 0.793 176.624 175.800 0.051 0.000 1.072 39 F CA -1.122 56.905 58.000 0.045 0.000 0.989 39 F CB 0.926 39.848 39.000 -0.129 0.000 1.193 39 F HN -0.133 nan 8.300 nan 0.000 0.481 46 S N 0.297 116.031 115.700 0.056 0.000 2.610 46 S HA 0.710 5.179 4.470 -0.001 0.000 0.273 46 S C 1.368 176.074 174.600 0.176 0.000 1.274 46 S CA -0.359 57.901 58.200 0.101 0.000 1.023 46 S CB 1.004 64.232 63.200 0.046 0.000 0.962 46 S HN 1.820 nan 8.310 nan 0.000 0.523 47 A N 0.878 123.806 122.820 0.180 0.000 2.148 47 A HA -0.181 4.138 4.320 -0.001 0.000 0.222 47 A C 1.749 179.411 177.584 0.130 0.000 1.161 47 A CA 1.981 54.124 52.037 0.176 0.000 0.662 47 A CB -0.879 18.181 19.000 0.100 0.000 0.799 47 A HN 0.925 nan 8.150 nan 0.000 0.466 48 D N -1.132 119.313 120.400 0.074 0.000 2.144 48 D HA -0.062 4.577 4.640 -0.001 0.000 0.207 48 D C 1.952 178.244 176.300 -0.014 0.000 0.970 48 D CA 1.775 55.790 54.000 0.026 0.000 0.853 48 D CB -0.315 40.487 40.800 0.004 0.000 1.007 48 D HN 0.304 nan 8.370 nan 0.000 0.469 49 T N -0.426 114.085 114.554 -0.071 0.000 2.881 49 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 49 T C 1.689 176.236 174.700 -0.254 0.000 1.068 49 T CA 0.971 62.956 62.100 -0.191 0.000 1.131 49 T CB -0.363 68.345 68.868 -0.267 0.000 0.871 49 T HN 0.260 nan 8.240 nan 0.000 0.479 50 Y N 0.797 121.042 120.300 -0.091 0.000 2.206 50 Y HA 0.032 4.581 4.550 -0.002 0.000 0.292 50 Y C 2.791 178.633 175.900 -0.097 0.000 1.123 50 Y CA 0.966 58.995 58.100 -0.118 0.000 1.142 50 Y CB -0.103 38.333 38.460 -0.040 0.000 1.006 50 Y HN -0.034 nan 8.280 nan 0.000 0.518 51 R N 0.602 121.165 120.500 0.106 0.000 2.091 51 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 51 R C 1.450 177.753 176.300 0.005 0.000 1.136 51 R CA 2.018 58.150 56.100 0.052 0.000 0.959 51 R CB -0.028 30.297 30.300 0.043 0.000 0.856 51 R HN 0.319 nan 8.270 nan 0.000 0.437 52 E N -1.842 118.342 120.200 -0.027 0.000 2.460 52 E HA 0.061 4.410 4.350 -0.001 0.000 0.200 52 E C 0.784 177.337 176.600 -0.080 0.000 1.011 52 E CA 0.540 56.913 56.400 -0.044 0.000 0.912 52 E CB 1.295 30.972 29.700 -0.039 0.000 0.953 52 E HN 0.306 nan 8.360 nan 0.000 0.494 53 T N 0.257 114.732 114.554 -0.131 0.000 3.313 53 T HA 0.214 4.563 4.350 -0.001 0.000 0.266 53 T C 1.971 176.514 174.700 -0.262 0.000 0.987 53 T CA -0.263 61.732 62.100 -0.176 0.000 1.086 53 T CB 0.174 68.928 68.868 -0.190 0.000 1.159 53 T HN -0.061 nan 8.240 nan 0.000 0.450 54 I N 1.758 122.097 120.570 -0.384 0.000 2.179 54 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 54 I C 2.198 177.857 176.117 -0.764 0.000 1.088 54 I CA 1.569 62.478 61.300 -0.652 0.000 1.357 54 I CB -0.377 37.131 38.000 -0.821 0.000 1.051 54 I HN 0.225 nan 8.210 nan 0.000 0.409 55 I N 0.472 120.811 120.570 -0.386 0.000 2.233 55 I HA -0.117 4.052 4.170 -0.001 0.000 0.243 55 I C -0.336 175.777 176.117 -0.007 0.000 1.093 55 I CA 1.111 62.343 61.300 -0.113 0.000 1.380 55 I CB -1.952 36.084 38.000 0.061 0.000 1.067 55 I HN 0.099 nan 8.210 nan 0.000 0.413 56 P HA -0.199 nan 4.420 nan 0.000 0.215 56 P C 0.947 178.252 177.300 0.008 0.000 1.163 56 P CA 1.732 64.831 63.100 -0.003 0.000 0.894 56 P CB -0.103 31.579 31.700 -0.030 0.000 0.791 57 D N -2.146 118.213 120.400 -0.069 0.000 2.178 57 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 57 D C 1.895 178.282 176.300 0.144 0.000 0.980 57 D CA 0.848 54.843 54.000 -0.008 0.000 0.842 57 D CB -0.745 40.015 40.800 -0.066 0.000 0.948 57 D HN 0.240 nan 8.370 nan 0.000 0.472 58 W N 1.621 122.969 121.300 0.080 0.000 2.358 58 W HA 0.001 4.661 4.660 0.001 0.000 0.303 58 W C 2.390 178.983 176.519 0.122 0.000 1.208 58 W CA 0.290 57.695 57.345 0.100 0.000 1.274 58 W CB -0.862 28.660 29.460 0.105 0.000 1.138 58 W HN 0.069 nan 8.180 nan 0.000 0.515 59 R N -0.003 120.692 120.500 0.325 0.000 2.096 59 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 59 R C 2.271 178.732 176.300 0.268 0.000 1.127 59 R CA 1.688 57.950 56.100 0.269 0.000 0.968 59 R CB -0.543 29.872 30.300 0.191 0.000 0.861 59 R HN 0.115 nan 8.270 nan 0.000 0.440 60 R N 1.142 121.758 120.500 0.194 0.000 2.092 60 R HA -0.124 4.215 4.340 -0.001 0.000 0.231 60 R C 1.932 178.323 176.300 0.152 0.000 1.119 60 R CA 1.428 57.614 56.100 0.143 0.000 0.970 60 R CB -0.006 30.349 30.300 0.092 0.000 0.864 60 R HN 0.265 nan 8.270 nan 0.000 0.440 61 Q N -0.638 119.279 119.800 0.195 0.000 2.124 61 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 61 Q C 1.784 177.896 176.000 0.187 0.000 0.977 61 Q CA 1.861 57.774 55.803 0.184 0.000 0.850 61 Q CB -0.239 28.639 28.738 0.233 0.000 0.901 61 Q HN 0.451 nan 8.270 nan 0.000 0.429 62 Y N 0.609 120.972 120.300 0.105 0.000 2.242 62 Y HA -0.151 4.398 4.550 -0.002 0.000 0.291 62 Y C 2.100 178.036 175.900 0.060 0.000 1.137 62 Y CA 1.181 59.327 58.100 0.078 0.000 1.181 62 Y CB -0.300 38.207 38.460 0.077 0.000 0.989 62 Y HN 0.058 nan 8.280 nan 0.000 0.527 63 A N -0.005 122.817 122.820 0.003 0.000 1.898 63 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 63 A C 1.648 179.159 177.584 -0.121 0.000 1.181 63 A CA 1.822 53.793 52.037 -0.110 0.000 0.620 63 A CB -0.668 18.358 19.000 0.044 0.000 0.819 63 A HN 0.490 nan 8.150 nan 0.000 0.442 64 D N -0.983 119.395 120.400 -0.036 0.000 2.363 64 D HA 0.174 4.813 4.640 -0.001 0.000 0.226 64 D C 0.641 176.916 176.300 -0.041 0.000 1.020 64 D CA 0.356 54.340 54.000 -0.026 0.000 0.892 64 D CB 0.042 40.849 40.800 0.012 0.000 0.900 64 D HN 0.408 nan 8.370 nan 0.000 0.531 65 L N -0.075 121.100 121.223 -0.080 0.000 4.800 65 L HA -0.225 4.114 4.340 -0.001 0.000 0.412 65 L C -0.170 176.705 176.870 0.009 0.000 1.063 65 L CA 0.300 55.105 54.840 -0.058 0.000 1.114 65 L CB -1.417 40.608 42.059 -0.056 0.000 2.089 65 L HN 0.271 nan 8.230 nan 0.000 0.686 66 N N 1.093 119.819 118.700 0.045 0.000 2.949 66 N HA 0.488 5.227 4.740 -0.001 0.000 0.243 66 N C 0.479 176.054 175.510 0.108 0.000 1.113 66 N CA 0.686 53.778 53.050 0.070 0.000 0.980 66 N CB 1.273 39.802 38.487 0.070 0.000 1.256 66 N HN 0.387 nan 8.380 nan 0.000 0.508 67 G N 0.817 109.688 108.800 0.119 0.000 2.592 67 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.684 67 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.684 67 G C -1.341 173.670 174.900 0.185 0.000 1.291 67 G CA -0.853 44.331 45.100 0.139 0.000 0.891 67 G HN 0.485 nan 8.290 nan 0.000 0.544 68 I N 0.101 120.757 120.570 0.143 0.000 2.571 68 I HA 0.398 4.567 4.170 -0.001 0.000 0.289 68 I C -0.908 175.200 176.117 -0.016 0.000 1.115 68 I CA -0.748 60.622 61.300 0.117 0.000 1.045 68 I CB 2.240 40.292 38.000 0.088 0.000 1.238 68 I HN 0.322 nan 8.210 nan 0.000 0.424 69 E N 5.556 125.683 120.200 -0.122 0.000 2.121 69 E HA 0.620 4.970 4.350 -0.001 0.000 0.255 69 E C -0.782 175.633 176.600 -0.308 0.000 0.906 69 E CA -0.376 55.805 56.400 -0.366 0.000 0.745 69 E CB 2.043 31.172 29.700 -0.951 0.000 1.155 69 E HN 0.649 nan 8.360 nan 0.000 0.424 70 A N 1.885 124.560 122.820 -0.241 0.000 2.337 70 A HA 0.814 5.133 4.320 -0.001 0.000 0.331 70 A C 0.473 177.922 177.584 -0.225 0.000 1.137 70 A CA -0.393 51.520 52.037 -0.208 0.000 0.807 70 A CB 1.287 20.177 19.000 -0.184 0.000 1.250 70 A HN 0.458 nan 8.150 nan 0.000 0.468 71 G N -0.256 108.431 108.800 -0.189 0.000 2.507 71 G HA2 0.531 4.490 3.960 -0.001 0.000 0.271 71 G HA3 0.531 4.490 3.960 -0.001 0.000 0.271 71 G C -0.558 174.204 174.900 -0.230 0.000 1.189 71 G CA -0.535 44.430 45.100 -0.225 0.000 0.859 71 G HN 0.658 nan 8.290 nan 0.000 0.542 72 L N 0.557 121.603 121.223 -0.295 0.000 2.317 72 L HA 0.536 4.875 4.340 -0.001 0.000 0.281 72 L C -0.251 176.462 176.870 -0.261 0.000 1.024 72 L CA -0.583 54.097 54.840 -0.267 0.000 0.810 72 L CB 1.694 43.559 42.059 -0.324 0.000 1.240 72 L HN 0.175 nan 8.230 nan 0.000 0.427 73 L N 3.340 124.446 121.223 -0.194 0.000 2.406 73 L HA 0.398 4.737 4.340 -0.001 0.000 0.272 73 L C -1.283 175.510 176.870 -0.128 0.000 0.980 73 L CA -0.609 54.126 54.840 -0.175 0.000 0.831 73 L CB 2.077 44.057 42.059 -0.131 0.000 1.253 73 L HN 0.474 nan 8.230 nan 0.000 0.406 74 Y N 3.246 123.379 120.300 -0.277 0.000 2.330 74 Y HA 0.169 4.718 4.550 -0.002 0.000 0.336 74 Y C 0.692 176.536 175.900 -0.094 0.000 1.036 74 Y CA -0.083 57.905 58.100 -0.187 0.000 1.125 74 Y CB 0.963 39.274 38.460 -0.248 0.000 1.194 74 Y HN 0.669 nan 8.280 nan 0.000 0.469 75 D N 4.411 124.511 120.400 -0.500 0.000 2.782 75 D HA -0.244 4.395 4.640 -0.001 0.000 0.230 75 D C 1.137 177.393 176.300 -0.073 0.000 1.165 75 D CA 1.976 55.822 54.000 -0.256 0.000 0.664 75 D CB -1.090 39.587 40.800 -0.206 0.000 1.056 75 D HN 1.128 nan 8.370 nan 0.000 0.423 76 G N -1.773 106.983 108.800 -0.074 0.000 2.278 76 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.210 76 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.210 76 G C 0.246 175.121 174.900 -0.042 0.000 1.000 76 G CA 0.552 45.623 45.100 -0.048 0.000 0.635 76 G HN 1.180 nan 8.290 nan 0.000 0.495 77 S N 0.412 116.094 115.700 -0.030 0.000 2.532 77 S HA 0.751 5.220 4.470 -0.001 0.000 0.301 77 S C 0.204 174.725 174.600 -0.132 0.000 1.083 77 S CA -0.797 57.376 58.200 -0.045 0.000 1.025 77 S CB 2.170 65.378 63.200 0.013 0.000 1.056 77 S HN 0.872 nan 8.310 nan 0.000 0.494 78 L N 2.368 123.509 121.223 -0.138 0.000 2.667 78 L HA -0.005 4.335 4.340 -0.001 0.000 0.278 78 L C 0.953 177.626 176.870 -0.328 0.000 1.217 78 L CA 0.023 54.738 54.840 -0.210 0.000 0.935 78 L CB 0.038 42.015 42.059 -0.137 0.000 1.193 78 L HN 1.131 nan 8.230 nan 0.000 0.493 79 C N 1.394 120.374 119.300 -0.535 0.000 3.491 79 C HA 0.715 5.174 4.460 -0.001 0.000 0.298 79 C C 0.664 175.301 174.990 -0.589 0.000 1.424 79 C CA -0.019 58.522 59.018 -0.795 0.000 1.772 79 C CB -0.658 26.066 27.740 -1.694 0.000 2.447 79 C HN 0.974 nan 8.230 nan 0.000 0.670 83 S N 5.560 121.296 115.700 0.060 0.000 2.548 83 S HA 0.721 5.190 4.470 -0.001 0.000 0.276 83 S C -1.833 172.833 174.600 0.110 0.000 1.129 83 S CA -0.540 57.712 58.200 0.087 0.000 0.931 83 S CB 1.717 65.028 63.200 0.185 0.000 1.068 83 S HN 0.628 nan 8.310 nan 0.000 0.480 84 L N 6.163 127.430 121.223 0.074 0.000 2.318 84 L HA 0.716 5.056 4.340 -0.001 0.000 0.277 84 L C -0.631 176.262 176.870 0.039 0.000 1.008 84 L CA 0.095 54.934 54.840 -0.003 0.000 0.846 84 L CB 0.616 42.696 42.059 0.035 0.000 1.220 84 L HN 0.968 nan 8.230 nan 0.000 0.423 85 H N 1.617 120.710 119.070 0.039 0.000 2.906 85 H HA 0.615 5.170 4.556 -0.001 0.000 0.337 85 H C -0.140 175.219 175.328 0.051 0.000 1.257 85 H CA -1.217 54.860 56.048 0.049 0.000 1.192 85 H CB 0.394 30.188 29.762 0.054 0.000 1.912 85 H HN 0.407 nan 8.280 nan 0.000 0.573 86 N N -0.583 118.241 118.700 0.207 0.000 2.699 86 N HA -0.197 4.542 4.740 -0.001 0.000 0.256 86 N C -1.056 174.484 175.510 0.050 0.000 0.993 86 N CA 0.372 53.495 53.050 0.122 0.000 0.759 86 N CB -1.279 37.285 38.487 0.128 0.000 0.906 86 N HN 0.642 nan 8.380 nan 0.000 0.541 87 L N 0.636 121.886 121.223 0.046 0.000 2.534 87 L HA 0.042 4.381 4.340 -0.001 0.000 0.271 87 L C 0.540 177.421 176.870 0.018 0.000 1.178 87 L CA 0.660 55.511 54.840 0.017 0.000 0.907 87 L CB 0.394 42.468 42.059 0.024 0.000 1.164 87 L HN 0.124 nan 8.230 nan 0.000 0.482 88 D N 3.734 124.137 120.400 0.006 0.000 2.446 88 D HA 0.139 4.778 4.640 -0.001 0.000 0.251 88 D C 0.557 176.856 176.300 -0.000 0.000 1.137 88 D CA -0.386 53.618 54.000 0.007 0.000 0.890 88 D CB 1.062 41.867 40.800 0.008 0.000 1.071 88 D HN 0.460 nan 8.370 nan 0.000 0.528 89 Q N 2.010 121.808 119.800 -0.002 0.000 2.050 89 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 89 Q C 1.947 177.944 176.000 -0.005 0.000 0.980 89 Q CA 1.072 56.870 55.803 -0.008 0.000 0.840 89 Q CB -0.257 28.476 28.738 -0.009 0.000 0.898 89 Q HN 0.430 nan 8.270 nan 0.000 0.424 90 V N 2.639 122.551 119.914 -0.002 0.000 2.250 90 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 90 V C 1.708 177.801 176.094 -0.002 0.000 1.060 90 V CA 2.006 64.305 62.300 -0.002 0.000 1.030 90 V CB -0.600 31.222 31.823 -0.001 0.000 0.643 90 V HN 0.398 nan 8.190 nan 0.000 0.445 91 N N -0.045 118.654 118.700 -0.001 0.000 2.521 91 N HA 0.003 4.742 4.740 -0.001 0.000 0.188 91 N C 0.417 175.929 175.510 0.004 0.000 1.146 91 N CA 0.144 53.194 53.050 0.000 0.000 0.893 91 N CB -0.103 38.383 38.487 -0.001 0.000 0.975 91 N HN 0.484 nan 8.380 nan 0.000 0.451 92 R N 0.329 120.831 120.500 0.003 0.000 3.416 92 R HA -0.207 4.132 4.340 -0.001 0.000 0.263 92 R C -0.363 175.948 176.300 0.019 0.000 1.053 92 R CA 0.820 56.925 56.100 0.008 0.000 0.705 92 R CB -2.043 28.265 30.300 0.013 0.000 1.124 92 R HN 0.506 nan 8.270 nan 0.000 0.444 93 K N -1.179 119.225 120.400 0.007 0.000 2.509 93 K HA 0.897 5.216 4.320 -0.001 0.000 0.266 93 K C -1.103 175.488 176.600 -0.014 0.000 0.987 93 K CA -0.567 55.725 56.287 0.008 0.000 0.868 93 K CB 2.484 34.994 32.500 0.016 0.000 1.421 93 K HN 0.099 nan 8.250 nan 0.000 0.444 94 A N 0.866 123.669 122.820 -0.028 0.000 2.564 94 A HA 0.556 4.875 4.320 -0.001 0.000 0.291 94 A C -1.773 175.767 177.584 -0.074 0.000 1.102 94 A CA -0.913 51.090 52.037 -0.057 0.000 0.660 94 A CB 1.450 20.400 19.000 -0.083 0.000 1.283 94 A HN 0.797 nan 8.150 nan 0.000 0.430 95 E N -0.422 119.672 120.200 -0.177 0.000 2.299 95 E HA 0.717 5.066 4.350 -0.001 0.000 0.265 95 E C -1.442 174.897 176.600 -0.435 0.000 0.911 95 E CA -0.666 55.589 56.400 -0.242 0.000 0.789 95 E CB 2.620 32.201 29.700 -0.199 0.000 1.246 95 E HN 0.470 nan 8.360 nan 0.000 0.427 96 I N 1.260 121.678 120.570 -0.254 0.000 2.447 96 I HA 0.451 4.620 4.170 -0.001 0.000 0.287 96 I C -0.031 176.014 176.117 -0.120 0.000 1.023 96 I CA -0.385 60.823 61.300 -0.153 0.000 1.083 96 I CB 1.879 39.874 38.000 -0.009 0.000 1.245 96 I HN 0.593 nan 8.210 nan 0.000 0.434 97 G N 4.744 113.556 108.800 0.019 0.000 3.013 97 G HA2 0.853 4.813 3.960 -0.001 0.000 0.278 97 G HA3 0.853 4.813 3.960 -0.001 0.000 0.278 97 G C -1.783 173.052 174.900 -0.108 0.000 1.353 97 G CA -0.407 44.616 45.100 -0.129 0.000 1.043 97 G HN 0.560 nan 8.290 nan 0.000 0.523 98 Y N -2.869 117.600 120.300 0.281 0.000 2.786 98 Y HA 0.588 5.137 4.550 -0.002 0.000 0.365 98 Y C -1.540 174.602 175.900 0.404 0.000 1.171 98 Y CA -2.805 55.419 58.100 0.208 0.000 1.214 98 Y CB 0.149 38.676 38.460 0.112 0.000 1.411 98 Y HN 1.065 nan 8.280 nan 0.000 0.485 99 W N 2.136 123.615 121.300 0.299 0.000 3.066 99 W HA 0.865 5.523 4.660 -0.002 0.000 0.330 99 W C -2.419 173.979 176.519 -0.200 0.000 1.253 99 W CA -1.378 55.981 57.345 0.024 0.000 1.187 99 W CB 1.572 30.970 29.460 -0.104 0.000 1.434 99 W HN 0.978 nan 8.180 nan 0.000 0.572 100 I N 1.750 122.206 120.570 -0.192 0.000 2.913 100 I HA 0.608 4.777 4.170 -0.001 0.000 0.302 100 I C -0.396 175.684 176.117 -0.063 0.000 1.246 100 I CA -0.748 60.385 61.300 -0.279 0.000 1.010 100 I CB 2.199 40.046 38.000 -0.254 0.000 1.259 100 I HN 0.687 nan 8.210 nan 0.000 0.434 101 A N 5.823 128.671 122.820 0.048 0.000 2.450 101 A HA 0.249 4.568 4.320 -0.001 0.000 0.255 101 A C 1.142 178.786 177.584 0.100 0.000 1.096 101 A CA -0.140 51.991 52.037 0.157 0.000 0.778 101 A CB 0.551 19.713 19.000 0.271 0.000 1.031 101 A HN 0.864 nan 8.150 nan 0.000 0.494 102 K N 1.520 121.918 120.400 -0.003 0.000 2.071 102 K HA -0.264 4.055 4.320 -0.001 0.000 0.217 102 K C 1.585 178.134 176.600 -0.084 0.000 1.054 102 K CA 2.500 58.762 56.287 -0.042 0.000 0.937 102 K CB -0.315 32.157 32.500 -0.047 0.000 0.719 102 K HN 0.935 nan 8.250 nan 0.000 0.454 103 E N -1.219 118.887 120.200 -0.157 0.000 2.277 103 E HA -0.218 4.131 4.350 -0.001 0.000 0.216 103 E C 0.947 177.171 176.600 -0.626 0.000 1.068 103 E CA 2.047 58.176 56.400 -0.452 0.000 0.866 103 E CB -0.154 29.099 29.700 -0.744 0.000 0.749 103 E HN 0.314 nan 8.360 nan 0.000 0.465 104 F N -0.853 118.993 119.950 -0.173 0.000 2.764 104 F HA 0.256 4.782 4.527 -0.002 0.000 0.310 104 F C 1.010 176.702 175.800 -0.181 0.000 1.124 104 F CA -0.280 57.577 58.000 -0.238 0.000 1.252 104 F CB 0.480 39.312 39.000 -0.280 0.000 1.010 104 F HN -0.141 nan 8.300 nan 0.000 0.518 105 E N 0.500 120.703 120.200 0.005 0.000 2.472 105 E HA -0.065 4.284 4.350 -0.001 0.000 0.200 105 E C 2.252 178.862 176.600 0.017 0.000 1.046 105 E CA 0.803 57.215 56.400 0.020 0.000 0.871 105 E CB -0.018 29.704 29.700 0.037 0.000 0.806 105 E HN 0.547 nan 8.360 nan 0.000 0.533 106 G N 0.690 109.480 108.800 -0.017 0.000 2.887 106 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.211 106 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.211 106 G C 1.171 176.073 174.900 0.003 0.000 1.152 106 G CA -0.238 44.856 45.100 -0.009 0.000 0.769 106 G HN -0.009 nan 8.290 nan 0.000 0.541 107 K N 1.091 121.489 120.400 -0.002 0.000 2.505 107 K HA 0.126 4.445 4.320 -0.001 0.000 0.192 107 K C 1.478 178.125 176.600 0.079 0.000 1.025 107 K CA 0.398 56.710 56.287 0.042 0.000 1.086 107 K CB -0.091 32.412 32.500 0.005 0.000 0.840 107 K HN 0.293 nan 8.250 nan 0.000 0.514 108 G N 2.301 111.128 108.800 0.045 0.000 2.283 108 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.280 108 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.280 108 G C 0.826 175.746 174.900 0.033 0.000 1.029 108 G CA 0.540 45.661 45.100 0.035 0.000 0.840 108 G HN 0.374 nan 8.290 nan 0.000 0.505 109 I N -0.178 120.410 120.570 0.029 0.000 2.110 109 I HA -0.152 4.017 4.170 -0.001 0.000 0.236 109 I C 2.887 178.970 176.117 -0.056 0.000 1.068 109 I CA 1.575 62.880 61.300 0.009 0.000 1.333 109 I CB -0.366 37.629 38.000 -0.008 0.000 1.054 109 I HN 0.331 nan 8.210 nan 0.000 0.402 110 I N 0.415 120.921 120.570 -0.106 0.000 2.151 110 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 110 I C 2.576 178.579 176.117 -0.190 0.000 1.080 110 I CA 1.865 63.040 61.300 -0.209 0.000 1.339 110 I CB -0.789 37.010 38.000 -0.336 0.000 1.039 110 I HN 0.315 nan 8.210 nan 0.000 0.409 111 T N 0.716 115.190 114.554 -0.135 0.000 2.684 111 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 111 T C 2.022 176.708 174.700 -0.022 0.000 1.036 111 T CA 1.570 63.621 62.100 -0.082 0.000 1.148 111 T CB -0.358 68.484 68.868 -0.042 0.000 0.863 111 T HN 0.512 nan 8.240 nan 0.000 0.436 112 A N 1.185 124.000 122.820 -0.008 0.000 1.969 112 A HA 0.251 4.570 4.320 -0.001 0.000 0.218 112 A C 2.594 180.184 177.584 0.009 0.000 1.169 112 A CA 1.665 53.713 52.037 0.017 0.000 0.635 112 A CB -0.939 18.076 19.000 0.024 0.000 0.810 112 A HN 0.503 nan 8.150 nan 0.000 0.445 113 A N -0.887 121.921 122.820 -0.020 0.000 1.873 113 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 113 A C 2.293 179.878 177.584 0.000 0.000 1.186 113 A CA 1.538 53.561 52.037 -0.024 0.000 0.616 113 A CB -1.359 17.608 19.000 -0.056 0.000 0.823 113 A HN 0.562 nan 8.150 nan 0.000 0.442 114 C N -0.824 118.477 119.300 0.001 0.000 2.385 114 C HA -0.164 4.295 4.460 -0.001 0.000 0.275 114 C C 2.902 177.931 174.990 0.066 0.000 1.207 114 C CA 1.355 60.401 59.018 0.047 0.000 1.760 114 C CB -1.391 26.377 27.740 0.046 0.000 2.051 114 C HN 0.585 nan 8.230 nan 0.000 0.467 115 R N 0.341 120.890 120.500 0.080 0.000 2.091 115 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 115 R C 2.386 178.752 176.300 0.110 0.000 1.136 115 R CA 1.146 57.323 56.100 0.129 0.000 0.959 115 R CB -0.265 30.123 30.300 0.147 0.000 0.856 115 R HN 0.491 nan 8.270 nan 0.000 0.437 116 K N 0.764 121.207 120.400 0.073 0.000 2.026 116 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 116 K C 2.050 178.677 176.600 0.045 0.000 1.048 116 K CA 0.934 57.259 56.287 0.064 0.000 0.929 116 K CB -0.486 32.032 32.500 0.029 0.000 0.713 116 K HN 0.077 nan 8.250 nan 0.000 0.439 117 L N 1.524 122.759 121.223 0.020 0.000 2.131 117 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 117 L C 2.064 178.903 176.870 -0.052 0.000 1.092 117 L CA 1.240 56.092 54.840 0.020 0.000 0.759 117 L CB -0.303 41.764 42.059 0.012 0.000 0.903 117 L HN 0.120 nan 8.230 nan 0.000 0.435 118 I N -1.406 119.087 120.570 -0.128 0.000 2.142 118 I HA -0.325 3.844 4.170 -0.001 0.000 0.240 118 I C 2.289 178.067 176.117 -0.564 0.000 1.078 118 I CA 1.671 62.724 61.300 -0.412 0.000 1.343 118 I CB -0.609 37.198 38.000 -0.321 0.000 1.046 118 I HN 0.219 nan 8.210 nan 0.000 0.405 119 T N 0.103 114.508 114.554 -0.248 0.000 2.653 119 T HA -0.305 4.045 4.350 -0.001 0.000 0.268 119 T C 1.745 176.408 174.700 -0.061 0.000 1.035 119 T CA 2.068 64.118 62.100 -0.083 0.000 1.154 119 T CB -0.482 68.533 68.868 0.245 0.000 0.862 119 T HN 0.335 nan 8.240 nan 0.000 0.441 120 Y N 2.058 122.278 120.300 -0.135 0.000 2.070 120 Y HA -0.136 4.413 4.550 -0.001 0.000 0.280 120 Y C 2.541 178.344 175.900 -0.161 0.000 1.148 120 Y CA 1.129 59.169 58.100 -0.101 0.000 1.125 120 Y CB -1.170 37.245 38.460 -0.075 0.000 0.975 120 Y HN 0.198 nan 8.280 nan 0.000 0.492 121 A N -0.187 122.408 122.820 -0.375 0.000 1.940 121 A HA -0.258 4.061 4.320 -0.001 0.000 0.221 121 A C 2.029 179.353 177.584 -0.434 0.000 1.190 121 A CA 2.404 54.126 52.037 -0.526 0.000 0.647 121 A CB -1.376 17.233 19.000 -0.652 0.000 0.821 121 A HN 0.523 nan 8.150 nan 0.000 0.457 122 F N -1.034 118.712 119.950 -0.340 0.000 2.374 122 F HA 0.152 4.678 4.527 -0.001 0.000 0.291 122 F C 2.424 178.146 175.800 -0.130 0.000 1.084 122 F CA 0.837 58.671 58.000 -0.277 0.000 1.413 122 F CB -0.453 38.267 39.000 -0.466 0.000 1.099 122 F HN 0.285 nan 8.300 nan 0.000 0.534 123 E N -0.471 119.782 120.200 0.089 0.000 2.216 123 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 123 E C 1.724 178.337 176.600 0.022 0.000 0.973 123 E CA 0.518 56.990 56.400 0.120 0.000 0.851 123 E CB 0.256 30.072 29.700 0.193 0.000 0.804 123 E HN 0.207 nan 8.360 nan 0.000 0.477 124 E N 0.204 120.344 120.200 -0.099 0.000 2.206 124 E HA 0.092 4.442 4.350 -0.001 0.000 0.195 124 E C 1.978 178.422 176.600 -0.259 0.000 0.935 124 E CA 0.242 56.546 56.400 -0.161 0.000 0.875 124 E CB 0.305 29.899 29.700 -0.177 0.000 0.841 124 E HN 0.180 nan 8.360 nan 0.000 0.477 125 L N 0.646 121.619 121.223 -0.417 0.000 2.558 125 L HA 0.081 4.420 4.340 -0.001 0.000 0.225 125 L C 0.150 176.930 176.870 -0.149 0.000 1.128 125 L CA 0.311 54.957 54.840 -0.322 0.000 0.868 125 L CB -0.147 41.663 42.059 -0.415 0.000 1.006 125 L HN 0.109 nan 8.230 nan 0.000 0.454 126 E N 0.336 120.480 120.200 -0.093 0.000 2.660 126 E HA -0.229 4.120 4.350 -0.001 0.000 0.260 126 E C -0.071 176.547 176.600 0.029 0.000 1.122 126 E CA 0.064 56.461 56.400 -0.006 0.000 0.755 126 E CB -1.319 28.374 29.700 -0.012 0.000 1.345 126 E HN 0.430 nan 8.360 nan 0.000 0.421 127 L N 0.522 121.771 121.223 0.044 0.000 2.461 127 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 127 L C 1.925 178.933 176.870 0.231 0.000 1.197 127 L CA 0.320 55.214 54.840 0.089 0.000 0.836 127 L CB 0.205 42.264 42.059 0.000 0.000 1.105 127 L HN 0.187 nan 8.230 nan 0.000 0.477 128 N N 1.807 120.592 118.700 0.141 0.000 2.405 128 N HA 0.010 4.749 4.740 -0.001 0.000 0.175 128 N C 0.240 175.851 175.510 0.167 0.000 1.051 128 N CA 0.199 53.303 53.050 0.090 0.000 0.899 128 N CB 0.651 39.152 38.487 0.024 0.000 1.000 128 N HN 0.598 nan 8.380 nan 0.000 0.451 129 R N 0.597 121.245 120.500 0.247 0.000 2.604 129 R HA 0.398 4.737 4.340 -0.001 0.000 0.281 129 R C -2.015 174.370 176.300 0.143 0.000 1.020 129 R CA -0.458 55.770 56.100 0.213 0.000 0.899 129 R CB 1.795 32.151 30.300 0.094 0.000 1.205 129 R HN -0.212 nan 8.270 nan 0.000 0.450 130 V N 2.715 122.708 119.914 0.131 0.000 2.656 130 V HA 0.803 4.922 4.120 -0.001 0.000 0.307 130 V C -0.578 175.643 176.094 0.211 0.000 1.051 130 V CA -0.589 61.736 62.300 0.042 0.000 0.893 130 V CB 1.708 33.447 31.823 -0.141 0.000 0.999 130 V HN 0.960 nan 8.190 nan 0.000 0.426 131 A N 5.221 128.172 122.820 0.218 0.000 2.380 131 A HA 0.964 5.283 4.320 -0.001 0.000 0.315 131 A C -1.053 176.698 177.584 0.280 0.000 1.101 131 A CA -0.619 51.626 52.037 0.346 0.000 0.771 131 A CB 1.325 20.494 19.000 0.280 0.000 1.287 131 A HN 0.724 nan 8.150 nan 0.000 0.436 132 I N 0.240 120.961 120.570 0.252 0.000 2.569 132 I HA 0.472 4.641 4.170 -0.001 0.000 0.296 132 I C -0.650 175.526 176.117 0.098 0.000 1.028 132 I CA -0.509 60.805 61.300 0.024 0.000 1.082 132 I CB 2.059 39.898 38.000 -0.269 0.000 1.264 132 I HN 0.679 nan 8.210 nan 0.000 0.429 133 C N 4.912 124.195 119.300 -0.029 0.000 2.707 133 C HA 0.985 5.444 4.460 -0.001 0.000 0.313 133 C C -0.558 174.346 174.990 -0.144 0.000 1.209 133 C CA -0.010 58.913 59.018 -0.159 0.000 1.635 133 C CB 1.034 28.701 27.740 -0.122 0.000 2.206 133 C HN 0.919 nan 8.230 nan 0.000 0.485 134 A N 2.439 125.165 122.820 -0.157 0.000 2.605 134 A HA 0.781 5.100 4.320 -0.001 0.000 0.294 134 A C -0.673 176.850 177.584 -0.101 0.000 1.062 134 A CA 0.134 52.101 52.037 -0.117 0.000 0.682 134 A CB 0.475 19.420 19.000 -0.092 0.000 1.278 134 A HN 2.119 nan 8.150 nan 0.000 0.410 135 A N 0.893 123.657 122.820 -0.093 0.000 2.522 135 A HA 0.414 4.733 4.320 -0.001 0.000 0.256 135 A C 1.379 178.929 177.584 -0.058 0.000 1.086 135 A CA 0.522 52.529 52.037 -0.051 0.000 0.763 135 A CB -0.043 18.937 19.000 -0.034 0.000 1.024 135 A HN 1.984 nan 8.150 nan 0.000 0.502 136 V N 3.132 123.026 119.914 -0.033 0.000 2.613 136 V HA -0.229 3.890 4.120 -0.001 0.000 0.259 136 V C 1.805 177.876 176.094 -0.039 0.000 1.099 136 V CA 2.736 65.020 62.300 -0.026 0.000 1.115 136 V CB -0.423 31.392 31.823 -0.012 0.000 0.686 136 V HN 1.078 nan 8.190 nan 0.000 0.481 137 G N -0.398 108.359 108.800 -0.070 0.000 3.936 137 G HA2 0.112 4.071 3.960 -0.001 0.000 0.296 137 G HA3 0.112 4.071 3.960 -0.001 0.000 0.296 137 G C 0.164 175.002 174.900 -0.104 0.000 1.121 137 G CA -0.062 44.986 45.100 -0.086 0.000 0.899 137 G HN 0.420 nan 8.290 nan 0.000 0.542 138 N N 1.010 119.634 118.700 -0.126 0.000 3.012 138 N HA 0.123 4.862 4.740 -0.001 0.000 0.270 138 N C 1.050 176.451 175.510 -0.182 0.000 1.469 138 N CA -0.351 52.588 53.050 -0.186 0.000 0.928 138 N CB 0.549 38.841 38.487 -0.324 0.000 1.219 138 N HN 0.331 nan 8.380 nan 0.000 0.492 139 E N 0.958 121.093 120.200 -0.108 0.000 2.164 139 E HA -0.272 4.077 4.350 -0.001 0.000 0.206 139 E C 0.849 177.384 176.600 -0.109 0.000 1.032 139 E CA 1.510 57.861 56.400 -0.082 0.000 0.832 139 E CB 0.180 29.854 29.700 -0.044 0.000 0.742 139 E HN 0.515 nan 8.360 nan 0.000 0.460 140 K N -0.053 120.272 120.400 -0.125 0.000 2.365 140 K HA -0.008 4.312 4.320 -0.001 0.000 0.199 140 K C 2.211 178.672 176.600 -0.233 0.000 1.045 140 K CA 0.518 56.743 56.287 -0.104 0.000 0.962 140 K CB 0.081 32.600 32.500 0.032 0.000 0.759 140 K HN -0.071 nan 8.250 nan 0.000 0.469 141 S N 0.265 115.725 115.700 -0.399 0.000 2.387 141 S HA 0.025 4.494 4.470 -0.001 0.000 0.221 141 S C 1.764 176.226 174.600 -0.230 0.000 1.041 141 S CA 0.357 58.312 58.200 -0.409 0.000 0.959 141 S CB 0.135 62.989 63.200 -0.577 0.000 0.843 141 S HN 0.192 nan 8.310 nan 0.000 0.488 142 R N 1.328 121.699 120.500 -0.215 0.000 2.139 142 R HA -0.067 4.272 4.340 -0.001 0.000 0.243 142 R C 2.367 178.500 176.300 -0.277 0.000 1.145 142 R CA 1.239 57.204 56.100 -0.226 0.000 0.976 142 R CB -0.959 29.297 30.300 -0.074 0.000 0.866 142 R HN 0.482 nan 8.270 nan 0.000 0.449 143 A N 0.901 123.614 122.820 -0.177 0.000 1.948 143 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 143 A C 2.483 179.966 177.584 -0.168 0.000 1.177 143 A CA 1.634 53.589 52.037 -0.137 0.000 0.636 143 A CB -0.550 18.400 19.000 -0.082 0.000 0.815 143 A HN 0.107 nan 8.150 nan 0.000 0.449 144 V N 0.602 120.398 119.914 -0.196 0.000 2.220 144 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 144 V C 0.017 175.958 176.094 -0.255 0.000 1.049 144 V CA 2.615 64.798 62.300 -0.195 0.000 1.003 144 V CB -1.682 30.018 31.823 -0.205 0.000 0.634 144 V HN 0.381 nan 8.190 nan 0.000 0.444 145 P HA -0.159 nan 4.420 nan 0.000 0.215 145 P C 1.621 178.797 177.300 -0.207 0.000 1.157 145 P CA 1.526 64.209 63.100 -0.696 0.000 0.868 145 P CB -0.040 31.023 31.700 -1.062 0.000 0.788 146 E N -0.593 119.428 120.200 -0.298 0.000 2.038 146 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 146 E C 2.223 178.841 176.600 0.031 0.000 1.000 146 E CA 1.221 57.579 56.400 -0.070 0.000 0.803 146 E CB -0.360 29.290 29.700 -0.084 0.000 0.750 146 E HN 0.051 nan 8.360 nan 0.000 0.448 147 R N 1.443 121.941 120.500 -0.004 0.000 2.105 147 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 147 R C 1.893 178.255 176.300 0.103 0.000 1.135 147 R CA 1.443 57.566 56.100 0.039 0.000 0.967 147 R CB -0.526 29.781 30.300 0.011 0.000 0.861 147 R HN 0.181 nan 8.270 nan 0.000 0.442 148 I N -0.359 120.306 120.570 0.158 0.000 2.761 148 I HA 0.135 4.304 4.170 -0.001 0.000 0.261 148 I C 1.026 177.335 176.117 0.319 0.000 1.198 148 I CA 1.018 62.485 61.300 0.278 0.000 1.482 148 I CB -0.013 38.247 38.000 0.434 0.000 1.100 148 I HN 0.573 nan 8.210 nan 0.000 0.445 149 G N 0.496 109.488 108.800 0.320 0.000 2.173 149 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.174 149 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.174 149 G C -0.029 175.042 174.900 0.285 0.000 1.025 149 G CA -0.798 44.453 45.100 0.252 0.000 0.706 149 G HN 0.068 nan 8.290 nan 0.000 0.499 150 F N 0.170 120.209 119.950 0.148 0.000 2.382 150 F HA 0.661 5.187 4.527 -0.002 0.000 0.331 150 F C 1.242 177.201 175.800 0.264 0.000 1.121 150 F CA -0.689 57.435 58.000 0.208 0.000 1.183 150 F CB 0.820 39.956 39.000 0.227 0.000 1.207 150 F HN -0.014 nan 8.300 nan 0.000 0.555 151 L N 1.635 123.087 121.223 0.381 0.000 2.343 151 L HA 0.314 4.654 4.340 -0.001 0.000 0.275 151 L C 0.247 177.263 176.870 0.243 0.000 1.056 151 L CA -0.790 54.220 54.840 0.283 0.000 0.804 151 L CB 1.287 43.436 42.059 0.151 0.000 1.203 151 L HN 0.572 nan 8.230 nan 0.000 0.440 152 E N 1.181 121.417 120.200 0.060 0.000 2.360 152 E HA 0.018 4.367 4.350 -0.001 0.000 0.269 152 E C -0.033 176.517 176.600 -0.083 0.000 1.022 152 E CA 0.178 56.417 56.400 -0.268 0.000 0.887 152 E CB 0.829 30.364 29.700 -0.273 0.000 0.990 152 E HN 0.574 nan 8.360 nan 0.000 0.426 153 E N 1.603 121.760 120.200 -0.071 0.000 2.421 153 E HA 0.224 4.573 4.350 -0.001 0.000 0.209 153 E C 0.359 176.963 176.600 0.007 0.000 0.871 153 E CA 0.022 56.424 56.400 0.004 0.000 1.064 153 E CB 1.350 31.078 29.700 0.046 0.000 1.075 153 E HN 0.652 nan 8.360 nan 0.000 0.513 154 G N 0.763 109.568 108.800 0.009 0.000 2.343 154 G HA2 0.210 4.169 3.960 -0.001 0.000 0.289 154 G HA3 0.210 4.169 3.960 -0.001 0.000 0.289 154 G C -1.768 173.186 174.900 0.091 0.000 1.295 154 G CA -0.983 44.142 45.100 0.040 0.000 0.869 154 G HN -0.091 nan 8.290 nan 0.000 0.522 155 K N -0.581 119.877 120.400 0.095 0.000 2.328 155 K HA 0.772 5.092 4.320 -0.001 0.000 0.246 155 K C -0.324 176.370 176.600 0.157 0.000 0.955 155 K CA -0.405 55.940 56.287 0.097 0.000 0.817 155 K CB 2.452 34.974 32.500 0.037 0.000 1.208 155 K HN 0.894 nan 8.250 nan 0.000 0.432 156 A N 2.428 125.344 122.820 0.160 0.000 2.260 156 A HA 0.365 4.684 4.320 -0.001 0.000 0.314 156 A C -0.517 177.123 177.584 0.094 0.000 1.257 156 A CA -0.679 51.461 52.037 0.172 0.000 0.871 156 A CB 0.367 19.522 19.000 0.258 0.000 1.166 156 A HN 0.655 nan 8.150 nan 0.000 0.522 157 R N 2.482 123.026 120.500 0.073 0.000 2.288 157 R HA 0.208 4.548 4.340 -0.001 0.000 0.330 157 R C -0.770 175.556 176.300 0.044 0.000 1.069 157 R CA 0.084 56.212 56.100 0.047 0.000 0.941 157 R CB 0.111 30.428 30.300 0.028 0.000 0.998 157 R HN 0.836 nan 8.270 nan 0.000 0.452 158 D N 1.574 122.005 120.400 0.051 0.000 3.076 158 D HA -0.145 4.494 4.640 -0.001 0.000 0.218 158 D C 1.305 177.664 176.300 0.098 0.000 1.156 158 D CA 1.418 55.453 54.000 0.057 0.000 0.921 158 D CB -0.956 39.820 40.800 -0.040 0.000 1.113 158 D HN 0.883 nan 8.370 nan 0.000 0.418 159 G N -0.485 108.369 108.800 0.090 0.000 2.568 159 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.220 159 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.220 159 G C 0.668 175.628 174.900 0.100 0.000 1.104 159 G CA 0.622 45.782 45.100 0.100 0.000 0.738 159 G HN 0.419 nan 8.290 nan 0.000 0.574 160 L N -1.837 119.440 121.223 0.089 0.000 2.354 160 L HA 0.615 4.954 4.340 -0.001 0.000 0.264 160 L C -1.520 175.367 176.870 0.029 0.000 1.008 160 L CA -1.271 53.604 54.840 0.060 0.000 0.819 160 L CB 2.644 44.716 42.059 0.022 0.000 1.339 160 L HN 0.038 nan 8.230 nan 0.000 0.420 161 Y N 2.496 122.736 120.300 -0.100 0.000 2.594 161 Y HA 0.383 4.933 4.550 -0.001 0.000 0.338 161 Y C -0.718 175.082 175.900 -0.166 0.000 1.019 161 Y CA -0.434 57.583 58.100 -0.139 0.000 1.306 161 Y CB 1.589 40.007 38.460 -0.070 0.000 1.094 161 Y HN 0.089 nan 8.280 nan 0.000 0.534 162 V N 5.125 124.860 119.914 -0.299 0.000 2.294 162 V HA 0.255 4.374 4.120 -0.001 0.000 0.272 162 V C -0.530 175.501 176.094 -0.105 0.000 1.027 162 V CA -0.957 61.268 62.300 -0.126 0.000 0.823 162 V CB 0.614 32.434 31.823 -0.005 0.000 1.030 162 V HN 0.842 nan 8.190 nan 0.000 0.457 163 N N 4.546 123.219 118.700 -0.046 0.000 2.525 163 N HA -0.147 4.592 4.740 -0.001 0.000 0.283 163 N C 0.487 175.971 175.510 -0.043 0.000 1.259 163 N CA 1.412 54.446 53.050 -0.028 0.000 0.689 163 N CB -0.521 37.957 38.487 -0.015 0.000 0.899 163 N HN 1.455 nan 8.380 nan 0.000 0.541 167 H N 0.177 119.234 119.070 -0.022 0.000 2.928 167 H HA 0.489 5.045 4.556 -0.001 0.000 0.371 167 H C -1.015 174.332 175.328 0.031 0.000 1.186 167 H CA -1.343 54.707 56.048 0.003 0.000 1.134 167 H CB 1.657 31.387 29.762 -0.052 0.000 1.824 167 H HN 0.589 nan 8.280 nan 0.000 0.554 168 D N 0.914 121.406 120.400 0.153 0.000 2.312 168 D HA 0.290 4.929 4.640 -0.001 0.000 0.248 168 D C -0.356 175.963 176.300 0.032 0.000 1.086 168 D CA -0.321 53.726 54.000 0.079 0.000 0.948 168 D CB 1.174 42.008 40.800 0.057 0.000 1.162 168 D HN 0.212 nan 8.370 nan 0.000 0.446 169 L N 0.817 122.035 121.223 -0.009 0.000 2.334 169 L HA 0.496 4.835 4.340 -0.001 0.000 0.276 169 L C -0.573 176.195 176.870 -0.171 0.000 1.014 169 L CA -1.077 53.694 54.840 -0.114 0.000 0.815 169 L CB 2.076 44.033 42.059 -0.171 0.000 1.268 169 L HN 0.059 nan 8.230 nan 0.000 0.428 170 V N 3.474 123.257 119.914 -0.219 0.000 2.513 170 V HA 0.449 4.568 4.120 -0.001 0.000 0.299 170 V C -1.088 174.803 176.094 -0.338 0.000 1.035 170 V CA -0.270 61.908 62.300 -0.203 0.000 0.889 170 V CB 1.646 33.402 31.823 -0.112 0.000 0.988 170 V HN 0.477 nan 8.190 nan 0.000 0.440 171 Y N 5.637 125.870 120.300 -0.112 0.000 2.361 171 Y HA 0.629 5.178 4.550 -0.002 0.000 0.332 171 Y C -0.553 175.247 175.900 -0.168 0.000 1.101 171 Y CA -0.036 58.040 58.100 -0.040 0.000 1.137 171 Y CB 1.700 40.161 38.460 0.002 0.000 1.207 171 Y HN 0.615 nan 8.280 nan 0.000 0.463 172 Y N 0.547 120.995 120.300 0.248 0.000 2.499 172 Y HA 0.586 5.135 4.550 -0.002 0.000 0.347 172 Y C -0.269 175.889 175.900 0.430 0.000 0.987 172 Y CA -0.847 57.419 58.100 0.276 0.000 1.044 172 Y CB 2.375 40.934 38.460 0.165 0.000 1.245 172 Y HN 0.562 nan 8.280 nan 0.000 0.461 173 S N 2.087 118.125 115.700 0.563 0.000 2.588 173 S HA 0.835 5.304 4.470 -0.001 0.000 0.275 173 S C -2.015 172.655 174.600 0.116 0.000 1.130 173 S CA -0.807 57.625 58.200 0.386 0.000 0.855 173 S CB 2.286 65.608 63.200 0.202 0.000 1.116 173 S HN 0.597 nan 8.310 nan 0.000 0.472 174 L N 1.529 122.691 121.223 -0.101 0.000 2.476 174 L HA 0.628 4.967 4.340 -0.001 0.000 0.269 174 L C -1.786 175.086 176.870 0.002 0.000 0.965 174 L CA -0.627 54.038 54.840 -0.291 0.000 0.845 174 L CB 1.411 42.890 42.059 -0.966 0.000 1.259 174 L HN 0.872 nan 8.230 nan 0.000 0.403 175 L N 4.560 125.756 121.223 -0.044 0.000 2.322 175 L HA 0.471 4.810 4.340 -0.001 0.000 0.279 175 L C 1.386 178.042 176.870 -0.357 0.000 1.036 175 L CA -0.771 54.013 54.840 -0.095 0.000 0.807 175 L CB 1.436 43.457 42.059 -0.064 0.000 1.226 175 L HN 0.755 nan 8.230 nan 0.000 0.433 176 K N 2.043 122.021 120.400 -0.703 0.000 2.077 176 K HA -0.196 4.123 4.320 -0.001 0.000 0.213 176 K C 1.639 178.023 176.600 -0.360 0.000 1.051 176 K CA 1.714 57.410 56.287 -0.985 0.000 0.929 176 K CB 0.005 32.089 32.500 -0.694 0.000 0.715 176 K HN 0.592 nan 8.250 nan 0.000 0.451 177 R N 0.343 120.719 120.500 -0.206 0.000 2.535 177 R HA -0.019 4.320 4.340 -0.001 0.000 0.233 177 R C -0.102 176.153 176.300 -0.076 0.000 1.202 177 R CA 0.886 56.920 56.100 -0.109 0.000 1.205 177 R CB -0.033 30.220 30.300 -0.079 0.000 1.153 177 R HN 0.369 nan 8.270 nan 0.000 0.512 178 E N -0.998 119.166 120.200 -0.061 0.000 2.568 178 E HA 0.069 4.418 4.350 -0.001 0.000 0.220 178 E C -0.504 176.117 176.600 0.034 0.000 0.869 178 E CA -0.299 56.090 56.400 -0.017 0.000 1.268 178 E CB 0.249 29.944 29.700 -0.009 0.000 1.252 178 E HN 0.323 nan 8.360 nan 0.000 0.606 179 W N 0.000 121.203 121.300 -0.162 0.000 2.388 179 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 179 W CA 0.000 57.296 57.345 -0.081 0.000 1.226 179 W CB 0.000 29.441 29.460 -0.031 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535