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 2zal_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE ECPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.900 174.900 0.001 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 K N 0.210 120.610 120.400 0.001 0.000 3.239 3 K HA 0.666 4.987 4.320 0.001 0.000 0.204 3 K C 0.286 176.887 176.600 0.001 0.000 1.126 3 K CA -0.320 55.967 56.287 0.001 0.000 0.948 3 K CB 1.468 33.969 32.500 0.001 0.000 0.818 3 K HN 0.773 nan 8.250 nan 0.000 0.480 4 A N 0.844 123.665 122.820 0.000 0.000 2.388 4 A HA 0.539 4.860 4.320 0.001 0.000 0.257 4 A C -0.360 177.224 177.584 0.000 0.000 1.095 4 A CA -0.458 51.578 52.037 0.000 0.000 0.791 4 A CB 1.107 20.107 19.000 -0.000 0.000 1.029 4 A HN 0.381 nan 8.150 nan 0.000 0.489 5 V N 3.097 123.011 119.914 -0.000 0.000 3.147 5 V HA 0.695 4.816 4.120 0.001 0.000 0.299 5 V C -1.381 174.712 176.094 -0.002 0.000 1.302 5 V CA -0.624 61.676 62.300 -0.000 0.000 1.015 5 V CB 1.990 33.814 31.823 0.001 0.000 1.086 5 V HN 1.027 nan 8.190 nan 0.000 0.437 6 I N 4.405 124.974 120.570 -0.002 0.000 2.647 6 I HA 0.923 5.094 4.170 0.001 0.000 0.295 6 I C -0.444 175.671 176.117 -0.003 0.000 1.078 6 I CA -0.381 60.916 61.300 -0.006 0.000 1.048 6 I CB 1.940 39.934 38.000 -0.011 0.000 1.239 6 I HN 0.988 nan 8.210 nan 0.000 0.421 7 A N 7.868 130.686 122.820 -0.004 0.000 2.401 7 A HA 0.854 5.175 4.320 0.001 0.000 0.310 7 A C -0.990 176.587 177.584 -0.013 0.000 1.075 7 A CA -0.650 51.388 52.037 0.002 0.000 0.746 7 A CB 1.436 20.446 19.000 0.016 0.000 1.277 7 A HN 0.759 nan 8.150 nan 0.000 0.425 8 I N -0.785 119.773 120.570 -0.021 0.000 2.934 8 I HA 0.912 5.083 4.170 0.001 0.000 0.306 8 I C -0.712 175.392 176.117 -0.022 0.000 1.110 8 I CA -0.967 60.286 61.300 -0.077 0.000 1.019 8 I CB 2.427 40.350 38.000 -0.128 0.000 1.227 8 I HN 0.962 nan 8.210 nan 0.000 0.434 9 H N 0.908 119.920 119.070 -0.096 0.000 2.928 9 H HA 0.782 5.338 4.556 0.001 0.000 0.371 9 H C -0.530 174.696 175.328 -0.171 0.000 1.186 9 H CA -0.811 55.184 56.048 -0.089 0.000 1.134 9 H CB 1.938 31.672 29.762 -0.048 0.000 1.824 9 H HN 0.820 nan 8.280 nan 0.000 0.554 10 G N -0.040 108.789 108.800 0.048 0.000 4.100 10 G HA2 0.554 4.515 3.960 0.001 0.000 0.294 10 G HA3 0.554 4.515 3.960 0.001 0.000 0.294 10 G C 0.040 175.128 174.900 0.313 0.000 1.040 10 G CA -0.146 44.944 45.100 -0.016 0.000 0.829 10 G HN 1.260 nan 8.290 nan 0.000 0.505 11 G N -1.020 108.005 108.800 0.375 0.000 2.674 11 G HA2 0.488 4.448 3.960 0.001 0.000 0.686 11 G HA3 0.488 4.448 3.960 0.001 0.000 0.686 11 G C -0.391 174.547 174.900 0.062 0.000 1.195 11 G CA -0.313 44.904 45.100 0.194 0.000 0.776 11 G HN 1.357 nan 8.290 nan 0.000 0.654 12 A N 0.076 122.889 122.820 -0.012 0.000 2.356 12 A HA 1.083 5.404 4.320 0.001 0.000 0.323 12 A C 1.508 179.080 177.584 -0.020 0.000 1.119 12 A CA 1.074 53.090 52.037 -0.034 0.000 0.790 12 A CB 1.419 20.375 19.000 -0.075 0.000 1.273 12 A HN 2.961 nan 8.150 nan 0.000 0.452 13 G N -0.439 108.348 108.800 -0.023 0.000 2.225 13 G HA2 -0.028 3.933 3.960 0.001 0.000 0.254 13 G HA3 -0.028 3.933 3.960 0.001 0.000 0.254 13 G C 1.044 175.938 174.900 -0.010 0.000 0.988 13 G CA 1.016 46.107 45.100 -0.016 0.000 0.625 13 G HN 2.056 nan 8.290 nan 0.000 0.527 14 A N -0.449 122.366 122.820 -0.008 0.000 2.251 14 A HA 0.694 5.015 4.320 0.001 0.000 0.209 14 A C 0.856 178.421 177.584 -0.032 0.000 1.187 14 A CA 0.679 52.713 52.037 -0.006 0.000 0.823 14 A CB -0.013 18.994 19.000 0.013 0.000 0.846 14 A HN 0.665 nan 8.150 nan 0.000 0.486 15 I N -0.383 120.160 120.570 -0.045 0.000 2.460 15 I HA 0.482 4.653 4.170 0.001 0.000 0.298 15 I C 0.051 176.143 176.117 -0.040 0.000 0.989 15 I CA -0.399 60.861 61.300 -0.065 0.000 1.173 15 I CB 2.139 40.090 38.000 -0.083 0.000 1.338 15 I HN 0.018 nan 8.210 nan 0.000 0.456 16 S N 4.009 119.687 115.700 -0.037 0.000 2.592 16 S HA 0.366 4.836 4.470 0.001 0.000 0.275 16 S C 0.264 174.854 174.600 -0.018 0.000 1.169 16 S CA -0.769 57.417 58.200 -0.022 0.000 0.958 16 S CB 1.317 64.509 63.200 -0.014 0.000 1.095 16 S HN 0.681 nan 8.310 nan 0.000 0.471 17 R N 4.034 124.526 120.500 -0.014 0.000 2.115 17 R HA 0.178 4.519 4.340 0.001 0.000 0.230 17 R C 1.964 178.263 176.300 -0.002 0.000 1.111 17 R CA 2.401 58.496 56.100 -0.008 0.000 0.976 17 R CB -0.714 29.582 30.300 -0.006 0.000 0.870 17 R HN 0.726 nan 8.270 nan 0.000 0.445 18 A N -0.553 122.265 122.820 -0.002 0.000 2.067 18 A HA -0.021 4.300 4.320 0.001 0.000 0.217 18 A C 1.626 179.211 177.584 0.003 0.000 1.156 18 A CA 0.929 52.966 52.037 0.001 0.000 0.683 18 A CB -0.040 18.959 19.000 -0.000 0.000 0.808 18 A HN 0.383 nan 8.150 nan 0.000 0.455 19 Q N -1.098 118.703 119.800 0.002 0.000 2.282 19 Q HA 0.384 4.725 4.340 0.001 0.000 0.206 19 Q C 0.286 176.292 176.000 0.010 0.000 0.878 19 Q CA 0.235 56.041 55.803 0.005 0.000 0.944 19 Q CB 0.395 29.135 28.738 0.004 0.000 1.100 19 Q HN 0.627 nan 8.270 nan 0.000 0.509 20 M N -0.578 119.028 119.600 0.009 0.000 2.705 20 M HA 0.445 4.925 4.480 0.001 0.000 0.311 20 M C -0.250 176.063 176.300 0.023 0.000 1.214 20 M CA -0.771 54.540 55.300 0.018 0.000 0.920 20 M CB 2.122 34.727 32.600 0.009 0.000 1.687 20 M HN -0.016 nan 8.290 nan 0.000 0.481 21 S N 0.280 116.000 115.700 0.034 0.000 2.664 21 S HA 0.400 4.871 4.470 0.001 0.000 0.304 21 S C 0.302 174.924 174.600 0.037 0.000 1.099 21 S CA -0.875 57.343 58.200 0.030 0.000 1.003 21 S CB 1.489 64.706 63.200 0.029 0.000 1.092 21 S HN 0.723 nan 8.310 nan 0.000 0.525 22 L N 1.016 122.257 121.223 0.030 0.000 2.046 22 L HA -0.058 4.283 4.340 0.001 0.000 0.208 22 L C 2.556 179.449 176.870 0.039 0.000 1.077 22 L CA 1.912 56.771 54.840 0.032 0.000 0.747 22 L CB -1.020 41.053 42.059 0.024 0.000 0.896 22 L HN 0.759 nan 8.230 nan 0.000 0.432 23 Q N -0.461 119.358 119.800 0.032 0.000 2.084 23 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 23 Q C 2.224 178.246 176.000 0.037 0.000 0.978 23 Q CA 1.875 57.694 55.803 0.027 0.000 0.844 23 Q CB -0.348 28.399 28.738 0.015 0.000 0.898 23 Q HN 0.689 nan 8.270 nan 0.000 0.426 24 Q N 0.432 120.266 119.800 0.058 0.000 2.084 24 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 24 Q C 1.990 178.111 176.000 0.202 0.000 0.978 24 Q CA 1.262 57.128 55.803 0.106 0.000 0.844 24 Q CB -0.052 28.768 28.738 0.137 0.000 0.898 24 Q HN 0.467 nan 8.270 nan 0.000 0.426 25 E N 0.555 120.847 120.200 0.154 0.000 2.085 25 E HA -0.179 4.172 4.350 0.001 0.000 0.194 25 E C 2.025 178.715 176.600 0.149 0.000 0.994 25 E CA 0.914 57.407 56.400 0.156 0.000 0.801 25 E CB -0.077 29.669 29.700 0.078 0.000 0.743 25 E HN 0.302 nan 8.360 nan 0.000 0.453 26 L N 0.439 121.716 121.223 0.091 0.000 2.046 26 L HA -0.181 4.159 4.340 0.001 0.000 0.208 26 L C 2.589 179.490 176.870 0.053 0.000 1.077 26 L CA 1.168 56.046 54.840 0.064 0.000 0.747 26 L CB -0.402 41.679 42.059 0.037 0.000 0.896 26 L HN 0.090 nan 8.230 nan 0.000 0.432 27 R N -0.959 119.552 120.500 0.018 0.000 2.091 27 R HA -0.193 4.147 4.340 0.001 0.000 0.238 27 R C 2.306 178.546 176.300 -0.101 0.000 1.136 27 R CA 1.648 57.705 56.100 -0.073 0.000 0.959 27 R CB -0.441 29.761 30.300 -0.164 0.000 0.856 27 R HN 0.280 nan 8.270 nan 0.000 0.437 28 Y N 0.635 120.926 120.300 -0.016 0.000 2.200 28 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 28 Y C 2.201 178.161 175.900 0.101 0.000 1.137 28 Y CA 1.222 59.336 58.100 0.022 0.000 1.163 28 Y CB -0.191 38.280 38.460 0.018 0.000 0.988 28 Y HN -0.009 nan 8.280 nan 0.000 0.518 29 I N -0.221 120.480 120.570 0.218 0.000 2.252 29 I HA -0.285 3.885 4.170 0.001 0.000 0.245 29 I C 2.111 178.295 176.117 0.112 0.000 1.102 29 I CA 1.465 62.855 61.300 0.150 0.000 1.385 29 I CB -0.315 37.748 38.000 0.105 0.000 1.064 29 I HN 0.251 nan 8.210 nan 0.000 0.414 30 E N 0.804 121.052 120.200 0.080 0.000 2.085 30 E HA -0.249 4.101 4.350 0.001 0.000 0.194 30 E C 2.314 178.954 176.600 0.067 0.000 0.994 30 E CA 1.455 57.887 56.400 0.053 0.000 0.801 30 E CB -0.218 29.496 29.700 0.023 0.000 0.743 30 E HN 0.533 nan 8.360 nan 0.000 0.453 31 A N 0.982 123.856 122.820 0.090 0.000 1.873 31 A HA -0.156 4.165 4.320 0.001 0.000 0.215 31 A C 2.206 179.887 177.584 0.162 0.000 1.186 31 A CA 1.090 53.210 52.037 0.139 0.000 0.616 31 A CB -0.703 18.425 19.000 0.213 0.000 0.823 31 A HN 0.127 nan 8.150 nan 0.000 0.442 32 L N -0.631 120.716 121.223 0.205 0.000 2.042 32 L HA -0.183 4.158 4.340 0.001 0.000 0.210 32 L C 2.916 179.828 176.870 0.070 0.000 1.076 32 L CA 1.614 56.532 54.840 0.130 0.000 0.749 32 L CB -0.472 41.683 42.059 0.159 0.000 0.893 32 L HN 0.488 nan 8.230 nan 0.000 0.432 33 S N -0.488 115.256 115.700 0.073 0.000 2.368 33 S HA -0.148 4.323 4.470 0.001 0.000 0.224 33 S C 2.120 176.741 174.600 0.034 0.000 1.029 33 S CA 1.175 59.403 58.200 0.047 0.000 0.988 33 S CB -0.093 63.135 63.200 0.046 0.000 0.838 33 S HN 0.429 nan 8.310 nan 0.000 0.462 34 A N 1.102 123.945 122.820 0.038 0.000 1.898 34 A HA 0.073 4.394 4.320 0.001 0.000 0.216 34 A C 2.097 179.692 177.584 0.018 0.000 1.181 34 A CA 1.336 53.390 52.037 0.027 0.000 0.620 34 A CB -0.634 18.384 19.000 0.030 0.000 0.819 34 A HN 0.620 nan 8.150 nan 0.000 0.442 35 I N -1.276 119.305 120.570 0.019 0.000 2.286 35 I HA -0.140 4.030 4.170 0.001 0.000 0.245 35 I C 2.361 178.470 176.117 -0.012 0.000 1.104 35 I CA 0.836 62.134 61.300 -0.003 0.000 1.397 35 I CB -0.224 37.763 38.000 -0.022 0.000 1.072 35 I HN 0.201 nan 8.210 nan 0.000 0.417 36 V N 1.163 121.073 119.914 -0.008 0.000 2.407 36 V HA -0.281 3.840 4.120 0.001 0.000 0.248 36 V C 2.563 178.656 176.094 -0.002 0.000 1.055 36 V CA 2.220 64.515 62.300 -0.009 0.000 1.049 36 V CB -0.462 31.360 31.823 -0.002 0.000 0.662 36 V HN 0.523 nan 8.190 nan 0.000 0.455 37 E N -0.531 119.672 120.200 0.004 0.000 2.058 37 E HA -0.248 4.103 4.350 0.001 0.000 0.194 37 E C 2.097 178.698 176.600 0.001 0.000 0.997 37 E CA 2.149 58.552 56.400 0.005 0.000 0.801 37 E CB -0.364 29.341 29.700 0.009 0.000 0.746 37 E HN 0.620 nan 8.360 nan 0.000 0.450 38 T N 0.157 114.711 114.554 -0.000 0.000 2.720 38 T HA -0.118 4.232 4.350 0.001 0.000 0.268 38 T C 1.718 176.415 174.700 -0.005 0.000 1.037 38 T CA 1.462 63.561 62.100 -0.002 0.000 1.144 38 T CB -0.622 68.244 68.868 -0.003 0.000 0.864 38 T HN 0.448 nan 8.240 nan 0.000 0.444 39 G N 0.710 109.505 108.800 -0.009 0.000 2.402 39 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 39 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 39 G C 1.512 176.408 174.900 -0.007 0.000 1.162 39 G CA 0.543 45.636 45.100 -0.011 0.000 0.777 39 G HN 0.475 nan 8.290 nan 0.000 0.539 40 Q N 0.080 119.877 119.800 -0.004 0.000 2.050 40 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 40 Q C 2.619 178.618 176.000 -0.001 0.000 0.980 40 Q CA 1.416 57.218 55.803 -0.002 0.000 0.840 40 Q CB -0.147 28.592 28.738 0.000 0.000 0.898 40 Q HN 0.386 nan 8.270 nan 0.000 0.424 41 K N 0.164 120.563 120.400 -0.001 0.000 2.097 41 K HA -0.112 4.209 4.320 0.001 0.000 0.206 41 K C 2.079 178.678 176.600 -0.001 0.000 1.049 41 K CA 1.315 57.602 56.287 -0.000 0.000 0.933 41 K CB -0.043 32.458 32.500 0.001 0.000 0.717 41 K HN 0.199 nan 8.250 nan 0.000 0.442 42 M N 0.490 120.089 119.600 -0.002 0.000 2.086 42 M HA -0.187 4.294 4.480 0.001 0.000 0.261 42 M C 2.096 178.394 176.300 -0.002 0.000 1.067 42 M CA 1.592 56.891 55.300 -0.003 0.000 1.116 42 M CB -0.333 32.264 32.600 -0.004 0.000 1.348 42 M HN 0.118 nan 8.290 nan 0.000 0.407 43 L N -0.194 121.028 121.223 -0.003 0.000 2.046 43 L HA -0.225 4.116 4.340 0.001 0.000 0.208 43 L C 2.269 179.138 176.870 -0.001 0.000 1.077 43 L CA 1.437 56.276 54.840 -0.002 0.000 0.747 43 L CB -0.686 41.372 42.059 -0.003 0.000 0.896 43 L HN 0.344 nan 8.230 nan 0.000 0.432 44 E N 0.102 120.301 120.200 -0.001 0.000 2.110 44 E HA -0.203 4.148 4.350 0.001 0.000 0.193 44 E C 2.048 178.648 176.600 -0.000 0.000 0.988 44 E CA 1.149 57.549 56.400 -0.000 0.000 0.804 44 E CB -0.170 29.530 29.700 0.000 0.000 0.745 44 E HN 0.497 nan 8.360 nan 0.000 0.458 45 A N 0.086 122.906 122.820 -0.000 0.000 2.235 45 A HA 0.242 4.563 4.320 0.001 0.000 0.208 45 A C 1.624 179.208 177.584 -0.000 0.000 1.172 45 A CA 0.786 52.823 52.037 -0.000 0.000 0.786 45 A CB -0.309 18.691 19.000 -0.000 0.000 0.804 45 A HN 0.334 nan 8.150 nan 0.000 0.479 46 G N -0.652 108.148 108.800 -0.001 0.000 2.132 46 G HA2 -0.185 3.776 3.960 0.001 0.000 0.234 46 G HA3 -0.185 3.776 3.960 0.001 0.000 0.234 46 G C -0.208 174.692 174.900 -0.001 0.000 0.989 46 G CA 0.141 45.240 45.100 -0.000 0.000 0.676 46 G HN 0.491 nan 8.290 nan 0.000 0.522 47 E N 1.030 121.229 120.200 -0.001 0.000 2.390 47 E HA 0.399 4.750 4.350 0.001 0.000 0.261 47 E C 1.139 177.738 176.600 -0.002 0.000 1.076 47 E CA 0.453 56.852 56.400 -0.001 0.000 0.905 47 E CB 1.161 30.860 29.700 -0.002 0.000 0.984 47 E HN 0.691 nan 8.360 nan 0.000 0.427 48 S N 0.426 116.125 115.700 -0.001 0.000 2.579 48 S HA 0.209 4.680 4.470 0.001 0.000 0.275 48 S C 1.197 175.796 174.600 -0.003 0.000 1.345 48 S CA -0.122 58.077 58.200 -0.002 0.000 1.031 48 S CB 1.388 64.588 63.200 -0.001 0.000 0.892 48 S HN 0.561 nan 8.310 nan 0.000 0.529 49 A N 2.198 125.016 122.820 -0.003 0.000 1.948 49 A HA -0.103 4.217 4.320 0.001 0.000 0.220 49 A C 2.022 179.603 177.584 -0.006 0.000 1.177 49 A CA 1.764 53.798 52.037 -0.005 0.000 0.636 49 A CB -1.003 17.994 19.000 -0.004 0.000 0.815 49 A HN 0.999 nan 8.150 nan 0.000 0.449 50 L N -0.025 121.196 121.223 -0.004 0.000 2.017 50 L HA -0.156 4.185 4.340 0.001 0.000 0.208 50 L C 1.607 178.474 176.870 -0.004 0.000 1.073 50 L CA 2.562 57.400 54.840 -0.003 0.000 0.745 50 L CB -0.683 41.376 42.059 0.000 0.000 0.894 50 L HN 0.325 nan 8.230 nan 0.000 0.432 51 D N -1.011 119.388 120.400 -0.003 0.000 2.144 51 D HA -0.128 4.513 4.640 0.001 0.000 0.200 51 D C 2.332 178.628 176.300 -0.007 0.000 0.978 51 D CA 1.405 55.403 54.000 -0.003 0.000 0.833 51 D CB -0.112 40.687 40.800 -0.002 0.000 0.961 51 D HN 0.271 nan 8.370 nan 0.000 0.470 52 V N 1.060 120.969 119.914 -0.009 0.000 2.307 52 V HA -0.192 3.929 4.120 0.001 0.000 0.245 52 V C 2.706 178.788 176.094 -0.021 0.000 1.045 52 V CA 1.642 63.934 62.300 -0.013 0.000 1.024 52 V CB -0.520 31.296 31.823 -0.012 0.000 0.651 52 V HN 0.176 nan 8.190 nan 0.000 0.449 53 V N -2.563 117.339 119.914 -0.021 0.000 2.667 53 V HA -0.163 3.958 4.120 0.001 0.000 0.252 53 V C 2.166 178.240 176.094 -0.034 0.000 1.065 53 V CA 2.272 64.553 62.300 -0.031 0.000 1.083 53 V CB -1.306 30.500 31.823 -0.027 0.000 0.692 53 V HN 0.517 nan 8.190 nan 0.000 0.468 54 T N 0.727 115.268 114.554 -0.022 0.000 2.737 54 T HA -0.153 4.198 4.350 0.001 0.000 0.265 54 T C 1.841 176.529 174.700 -0.020 0.000 1.038 54 T CA 2.150 64.240 62.100 -0.017 0.000 1.144 54 T CB -0.252 68.612 68.868 -0.006 0.000 0.866 54 T HN 0.652 nan 8.240 nan 0.000 0.434 55 E N 1.461 121.650 120.200 -0.018 0.000 2.072 55 E HA 0.045 4.396 4.350 0.001 0.000 0.191 55 E C 2.201 178.784 176.600 -0.028 0.000 0.985 55 E CA 1.260 57.650 56.400 -0.017 0.000 0.801 55 E CB -0.565 29.128 29.700 -0.012 0.000 0.750 55 E HN 0.399 nan 8.360 nan 0.000 0.452 56 A N 0.089 122.886 122.820 -0.039 0.000 1.877 56 A HA -0.136 4.185 4.320 0.001 0.000 0.216 56 A C 2.502 180.036 177.584 -0.084 0.000 1.186 56 A CA 1.715 53.717 52.037 -0.060 0.000 0.620 56 A CB -0.803 18.156 19.000 -0.068 0.000 0.822 56 A HN 0.203 nan 8.150 nan 0.000 0.443 57 V N -0.001 119.862 119.914 -0.084 0.000 2.427 57 V HA -0.209 3.911 4.120 0.001 0.000 0.248 57 V C 2.621 178.678 176.094 -0.062 0.000 1.051 57 V CA 2.061 64.303 62.300 -0.098 0.000 1.048 57 V CB -0.793 30.976 31.823 -0.090 0.000 0.666 57 V HN 0.651 nan 8.190 nan 0.000 0.456 58 R N -0.106 120.372 120.500 -0.035 0.000 2.105 58 R HA -0.150 4.191 4.340 0.001 0.000 0.239 58 R C 2.226 178.523 176.300 -0.005 0.000 1.135 58 R CA 1.618 57.711 56.100 -0.012 0.000 0.967 58 R CB -0.244 30.055 30.300 -0.001 0.000 0.861 58 R HN 0.450 nan 8.270 nan 0.000 0.442 59 L N 0.445 121.659 121.223 -0.016 0.000 2.109 59 L HA -0.146 4.195 4.340 0.001 0.000 0.207 59 L C 2.344 179.220 176.870 0.009 0.000 1.086 59 L CA 0.860 55.699 54.840 -0.002 0.000 0.760 59 L CB -0.235 41.819 42.059 -0.009 0.000 0.910 59 L HN 0.247 nan 8.230 nan 0.000 0.437 60 L N -0.666 120.530 121.223 -0.045 0.000 2.093 60 L HA -0.168 4.173 4.340 0.001 0.000 0.208 60 L C 2.474 179.370 176.870 0.042 0.000 1.085 60 L CA 1.072 55.867 54.840 -0.074 0.000 0.755 60 L CB -0.409 41.482 42.059 -0.281 0.000 0.904 60 L HN 0.247 nan 8.230 nan 0.000 0.435 61 E N -0.105 120.102 120.200 0.011 0.000 2.038 61 E HA -0.222 4.129 4.350 0.001 0.000 0.195 61 E C 2.120 178.763 176.600 0.072 0.000 1.000 61 E CA 1.125 57.546 56.400 0.036 0.000 0.803 61 E CB -0.006 29.705 29.700 0.018 0.000 0.750 61 E HN 0.369 nan 8.360 nan 0.000 0.448 62 E N 0.253 120.491 120.200 0.063 0.000 2.153 62 E HA -0.132 4.219 4.350 0.001 0.000 0.194 62 E C 0.791 177.432 176.600 0.069 0.000 0.988 62 E CA 0.330 56.767 56.400 0.062 0.000 0.811 62 E CB -0.482 29.243 29.700 0.042 0.000 0.746 62 E HN 0.165 nan 8.360 nan 0.000 0.466 63 C N 3.587 122.952 119.300 0.108 0.000 2.464 63 C HA 0.177 4.638 4.460 0.001 0.000 0.370 63 C C -1.156 173.881 174.990 0.079 0.000 1.267 63 C CA -1.835 57.249 59.018 0.110 0.000 1.781 63 C CB 0.268 28.146 27.740 0.229 0.000 2.431 63 C HN 0.115 nan 8.230 nan 0.000 0.556 64 P HA -0.075 nan 4.420 nan 0.000 0.234 64 P C 1.227 178.464 177.300 -0.105 0.000 1.167 64 P CA 1.169 64.252 63.100 -0.027 0.000 0.763 64 P CB -0.011 31.670 31.700 -0.032 0.000 0.835 65 L N -2.291 118.761 121.223 -0.286 0.000 2.291 65 L HA 0.016 4.356 4.340 0.001 0.000 0.214 65 L C 0.819 177.411 176.870 -0.464 0.000 1.120 65 L CA 0.729 55.218 54.840 -0.585 0.000 0.799 65 L CB -0.480 40.817 42.059 -1.271 0.000 0.925 65 L HN -0.131 nan 8.230 nan 0.000 0.446 66 F N -0.840 119.156 119.950 0.076 0.000 2.480 66 F HA 0.248 4.776 4.527 0.002 0.000 0.329 66 F C 0.659 176.490 175.800 0.052 0.000 1.091 66 F CA -1.458 56.609 58.000 0.111 0.000 0.972 66 F CB 0.603 39.653 39.000 0.083 0.000 1.150 66 F HN -0.226 nan 8.300 nan 0.000 0.467 67 N N 2.394 121.243 118.700 0.247 0.000 2.819 67 N HA 0.480 5.221 4.740 0.001 0.000 0.284 67 N C -1.296 174.256 175.510 0.070 0.000 1.196 67 N CA 0.173 53.294 53.050 0.118 0.000 1.114 67 N CB -0.219 38.333 38.487 0.110 0.000 1.437 67 N HN 0.752 nan 8.380 nan 0.000 0.518 68 A N 0.827 123.667 122.820 0.032 0.000 2.573 68 A HA 0.610 4.931 4.320 0.001 0.000 0.299 68 A C 0.694 178.243 177.584 -0.059 0.000 1.060 68 A CA -0.363 51.653 52.037 -0.035 0.000 0.736 68 A CB 0.376 19.367 19.000 -0.014 0.000 1.280 68 A HN 0.894 nan 8.150 nan 0.000 0.401 69 G N 1.327 110.027 108.800 -0.166 0.000 2.634 69 G HA2 -0.139 3.822 3.960 0.001 0.000 0.309 69 G HA3 -0.139 3.822 3.960 0.001 0.000 0.309 69 G C 0.346 175.257 174.900 0.018 0.000 1.265 69 G CA 0.222 45.252 45.100 -0.116 0.000 0.998 69 G HN 1.637 nan 8.290 nan 0.000 0.551 70 I N 2.853 123.544 120.570 0.201 0.000 2.742 70 I HA 0.314 4.484 4.170 0.001 0.000 0.287 70 I C 1.783 177.930 176.117 0.050 0.000 1.186 70 I CA 2.147 63.544 61.300 0.162 0.000 1.417 70 I CB -0.663 37.391 38.000 0.090 0.000 1.377 70 I HN 2.188 nan 8.210 nan 0.000 0.556 71 G N 4.529 113.325 108.800 -0.007 0.000 2.144 71 G HA2 -0.112 3.848 3.960 0.001 0.000 0.218 71 G HA3 -0.112 3.848 3.960 0.001 0.000 0.218 71 G C 0.473 175.345 174.900 -0.046 0.000 0.988 71 G CA -0.041 45.052 45.100 -0.013 0.000 0.659 71 G HN 1.043 nan 8.290 nan 0.000 0.522 72 A N -0.016 122.703 122.820 -0.169 0.000 2.483 72 A HA 0.647 4.967 4.320 0.001 0.000 0.238 72 A C 1.376 178.909 177.584 -0.085 0.000 1.070 72 A CA 0.454 52.384 52.037 -0.177 0.000 0.770 72 A CB 0.291 19.074 19.000 -0.362 0.000 1.008 72 A HN 1.960 nan 8.150 nan 0.000 0.497 73 V N -0.491 119.431 119.914 0.014 0.000 3.237 73 V HA 0.507 4.628 4.120 0.001 0.000 0.305 73 V C -0.020 176.116 176.094 0.069 0.000 1.096 73 V CA -0.329 62.025 62.300 0.090 0.000 1.130 73 V CB -0.081 31.809 31.823 0.111 0.000 1.048 73 V HN 0.531 nan 8.190 nan 0.000 0.484 74 F N 1.269 121.303 119.950 0.140 0.000 2.399 74 F HA 0.554 5.082 4.527 0.001 0.000 0.334 74 F C 1.239 177.044 175.800 0.008 0.000 1.097 74 F CA 0.046 58.059 58.000 0.021 0.000 1.076 74 F CB 1.756 40.778 39.000 0.037 0.000 1.162 74 F HN 0.946 nan 8.300 nan 0.000 0.495 75 T N -0.648 114.004 114.554 0.163 0.000 2.698 75 T HA 0.138 4.488 4.350 0.001 0.000 0.295 75 T C 1.465 176.225 174.700 0.101 0.000 1.007 75 T CA -0.510 61.651 62.100 0.102 0.000 0.980 75 T CB 0.667 69.571 68.868 0.060 0.000 1.036 75 T HN 0.748 nan 8.240 nan 0.000 0.526 76 R N -0.045 120.490 120.500 0.058 0.000 2.127 76 R HA -0.118 4.223 4.340 0.001 0.000 0.238 76 R C 0.666 176.985 176.300 0.032 0.000 1.134 76 R CA 1.794 57.915 56.100 0.035 0.000 0.975 76 R CB -0.383 29.931 30.300 0.023 0.000 0.865 76 R HN 0.643 nan 8.270 nan 0.000 0.447 77 D N 0.385 120.813 120.400 0.046 0.000 2.342 77 D HA 0.017 4.658 4.640 0.001 0.000 0.221 77 D C -0.449 175.890 176.300 0.065 0.000 1.101 77 D CA 0.286 54.313 54.000 0.045 0.000 0.837 77 D CB 0.335 41.161 40.800 0.042 0.000 0.938 77 D HN 0.270 nan 8.370 nan 0.000 0.508 78 E N -0.361 119.898 120.200 0.098 0.000 2.694 78 E HA -0.158 4.193 4.350 0.001 0.000 0.272 78 E C -0.054 176.692 176.600 0.244 0.000 1.040 78 E CA 0.633 57.131 56.400 0.162 0.000 0.809 78 E CB -2.256 27.483 29.700 0.065 0.000 1.389 78 E HN 0.412 nan 8.360 nan 0.000 0.413 79 T N -2.358 112.272 114.554 0.127 0.000 2.927 79 T HA 0.576 4.927 4.350 0.001 0.000 0.286 79 T C -0.241 174.301 174.700 -0.263 0.000 1.040 79 T CA -0.942 61.139 62.100 -0.033 0.000 1.010 79 T CB 2.037 70.920 68.868 0.025 0.000 1.177 79 T HN 0.173 nan 8.240 nan 0.000 0.546 80 H N 0.337 119.418 119.070 0.019 0.000 2.495 80 H HA 0.561 5.118 4.556 0.001 0.000 0.348 80 H C -0.782 174.490 175.328 -0.092 0.000 1.113 80 H CA -0.591 55.401 56.048 -0.094 0.000 1.195 80 H CB 1.688 31.357 29.762 -0.155 0.000 1.521 80 H HN 0.718 nan 8.280 nan 0.000 0.509 81 E N 3.283 123.485 120.200 0.003 0.000 2.265 81 E HA 0.353 4.704 4.350 0.001 0.000 0.262 81 E C -0.660 175.892 176.600 -0.080 0.000 0.889 81 E CA -0.401 55.979 56.400 -0.033 0.000 0.789 81 E CB 2.248 31.944 29.700 -0.006 0.000 1.221 81 E HN 0.329 nan 8.360 nan 0.000 0.414 82 L N 2.486 123.632 121.223 -0.128 0.000 2.334 82 L HA 0.591 4.931 4.340 0.001 0.000 0.273 82 L C -0.412 176.402 176.870 -0.093 0.000 1.013 82 L CA -1.013 53.730 54.840 -0.162 0.000 0.816 82 L CB 1.357 43.240 42.059 -0.293 0.000 1.278 82 L HN 0.413 nan 8.230 nan 0.000 0.431 83 D N 1.375 121.730 120.400 -0.075 0.000 2.671 83 D HA 0.791 5.432 4.640 0.001 0.000 0.232 83 D C -0.874 175.401 176.300 -0.041 0.000 1.114 83 D CA -0.273 53.700 54.000 -0.046 0.000 0.858 83 D CB 2.659 43.441 40.800 -0.030 0.000 1.544 83 D HN 0.643 nan 8.370 nan 0.000 0.471 84 A N 0.019 122.822 122.820 -0.028 0.000 2.612 84 A HA 0.691 5.012 4.320 0.001 0.000 0.293 84 A C -1.558 176.018 177.584 -0.013 0.000 1.075 84 A CA -0.633 51.390 52.037 -0.022 0.000 0.680 84 A CB 1.797 20.783 19.000 -0.024 0.000 1.279 84 A HN 0.647 nan 8.150 nan 0.000 0.411 85 C N 0.372 119.666 119.300 -0.011 0.000 2.985 85 C HA 0.864 5.325 4.460 0.001 0.000 0.314 85 C C -1.356 173.630 174.990 -0.006 0.000 1.215 85 C CA -0.123 58.891 59.018 -0.006 0.000 1.414 85 C CB 1.084 28.821 27.740 -0.005 0.000 1.842 85 C HN 1.671 nan 8.230 nan 0.000 0.477 86 V N 6.599 126.512 119.914 -0.002 0.000 2.888 86 V HA 0.793 4.914 4.120 0.001 0.000 0.309 86 V C -1.030 175.064 176.094 0.000 0.000 1.114 86 V CA -0.383 61.916 62.300 -0.002 0.000 0.940 86 V CB 1.968 33.791 31.823 -0.000 0.000 1.021 86 V HN 1.033 nan 8.190 nan 0.000 0.426 87 M N 4.736 124.335 119.600 -0.001 0.000 2.378 87 M HA 0.546 5.027 4.480 0.001 0.000 0.289 87 M C -2.063 174.237 176.300 0.000 0.000 1.136 87 M CA -0.514 54.786 55.300 0.000 0.000 0.917 87 M CB 2.009 34.609 32.600 0.000 0.000 1.669 87 M HN 0.769 nan 8.290 nan 0.000 0.461 88 D N 2.690 123.091 120.400 0.001 0.000 2.412 88 D HA 0.370 5.011 4.640 0.001 0.000 0.224 88 D C 1.015 177.316 176.300 0.001 0.000 1.093 88 D CA 0.057 54.057 54.000 0.001 0.000 0.850 88 D CB 1.589 42.390 40.800 0.002 0.000 1.046 88 D HN 0.814 nan 8.370 nan 0.000 0.507 89 G N 3.884 112.684 108.800 0.000 0.000 2.470 89 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 89 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 89 G C 1.425 176.325 174.900 0.000 0.000 1.121 89 G CA 0.367 45.467 45.100 0.000 0.000 0.766 89 G HN 0.503 nan 8.290 nan 0.000 0.553 90 N N 0.361 119.061 118.700 0.000 0.000 2.300 90 N HA -0.076 4.665 4.740 0.001 0.000 0.179 90 N C 2.150 177.660 175.510 0.000 0.000 1.016 90 N CA 1.950 55.000 53.050 0.000 0.000 0.876 90 N CB -0.021 38.467 38.487 0.000 0.000 0.979 90 N HN 0.301 nan 8.380 nan 0.000 0.432 91 T N -3.114 111.440 114.554 0.000 0.000 3.004 91 T HA 0.252 4.603 4.350 0.001 0.000 0.266 91 T C 0.859 175.559 174.700 0.000 0.000 0.986 91 T CA -0.124 61.976 62.100 0.000 0.000 0.902 91 T CB -0.105 68.763 68.868 0.001 0.000 1.118 91 T HN 0.128 nan 8.240 nan 0.000 0.522 92 L N -0.253 120.970 121.223 0.000 0.000 4.367 92 L HA -0.213 4.128 4.340 0.001 0.000 0.424 92 L C 0.307 177.178 176.870 0.000 0.000 1.152 92 L CA 0.548 55.389 54.840 -0.000 0.000 0.974 92 L CB -1.711 40.348 42.059 -0.001 0.000 2.012 92 L HN 0.357 nan 8.230 nan 0.000 0.922 93 K N 0.659 121.060 120.400 0.001 0.000 2.436 93 K HA 0.512 4.832 4.320 0.001 0.000 0.275 93 K C 0.405 177.006 176.600 0.002 0.000 0.999 93 K CA 0.665 56.953 56.287 0.001 0.000 0.980 93 K CB 0.780 33.282 32.500 0.003 0.000 0.919 93 K HN 0.305 nan 8.250 nan 0.000 0.484 94 A N 1.313 124.134 122.820 0.002 0.000 2.572 94 A HA 0.778 5.099 4.320 0.001 0.000 0.295 94 A C -0.886 176.700 177.584 0.002 0.000 1.072 94 A CA -0.500 51.538 52.037 0.001 0.000 0.691 94 A CB 2.124 21.123 19.000 -0.001 0.000 1.291 94 A HN 0.707 nan 8.150 nan 0.000 0.404 95 G N -0.766 108.036 108.800 0.003 0.000 2.667 95 G HA2 0.861 4.822 3.960 0.001 0.000 0.298 95 G HA3 0.861 4.822 3.960 0.001 0.000 0.298 95 G C -0.856 174.044 174.900 -0.000 0.000 1.377 95 G CA 0.153 45.254 45.100 0.003 0.000 0.964 95 G HN 1.983 nan 8.290 nan 0.000 0.493 96 A N 0.112 122.927 122.820 -0.009 0.000 2.574 96 A HA 0.892 5.212 4.320 0.001 0.000 0.297 96 A C -0.655 176.919 177.584 -0.017 0.000 1.062 96 A CA -0.258 51.773 52.037 -0.011 0.000 0.686 96 A CB 1.687 20.678 19.000 -0.016 0.000 1.285 96 A HN 2.214 nan 8.150 nan 0.000 0.403 97 V N -1.622 118.285 119.914 -0.012 0.000 2.914 97 V HA 1.037 5.158 4.120 0.001 0.000 0.314 97 V C -0.090 175.992 176.094 -0.021 0.000 1.084 97 V CA -0.297 61.993 62.300 -0.015 0.000 0.963 97 V CB 1.238 33.061 31.823 -0.000 0.000 1.025 97 V HN 2.364 nan 8.190 nan 0.000 0.432 98 A N 1.531 124.337 122.820 -0.023 0.000 2.539 98 A HA 0.879 5.200 4.320 0.001 0.000 0.296 98 A C 0.618 178.191 177.584 -0.018 0.000 1.073 98 A CA -0.204 51.819 52.037 -0.023 0.000 0.700 98 A CB 1.278 20.265 19.000 -0.022 0.000 1.296 98 A HN 2.769 nan 8.150 nan 0.000 0.405 99 G N -0.211 108.577 108.800 -0.019 0.000 2.221 99 G HA2 0.086 4.047 3.960 0.001 0.000 0.265 99 G HA3 0.086 4.047 3.960 0.001 0.000 0.265 99 G C 0.341 175.242 174.900 0.002 0.000 1.041 99 G CA 0.669 45.764 45.100 -0.008 0.000 0.807 99 G HN 2.234 nan 8.290 nan 0.000 0.502 100 V N -2.844 117.062 119.914 -0.012 0.000 2.481 100 V HA 0.881 5.002 4.120 0.001 0.000 0.286 100 V C 0.695 176.783 176.094 -0.011 0.000 1.042 100 V CA 0.380 62.686 62.300 0.010 0.000 0.928 100 V CB 1.753 33.583 31.823 0.012 0.000 0.986 100 V HN 0.348 nan 8.190 nan 0.000 0.462 101 S N 1.684 117.394 115.700 0.017 0.000 2.632 101 S HA 0.286 4.757 4.470 0.001 0.000 0.237 101 S C 0.785 175.345 174.600 -0.065 0.000 1.037 101 S CA -0.065 58.103 58.200 -0.053 0.000 1.009 101 S CB -0.069 63.028 63.200 -0.171 0.000 0.974 101 S HN 0.944 nan 8.310 nan 0.000 0.544 102 H N 0.597 119.841 119.070 0.290 0.000 2.581 102 H HA 0.430 4.986 4.556 0.001 0.000 0.275 102 H C -0.582 174.962 175.328 0.361 0.000 1.126 102 H CA -0.019 56.225 56.048 0.326 0.000 1.097 102 H CB 0.557 30.544 29.762 0.375 0.000 1.626 102 H HN 0.208 nan 8.280 nan 0.000 0.565 103 L N 1.129 122.585 121.223 0.389 0.000 2.325 103 L HA 0.363 4.704 4.340 0.001 0.000 0.281 103 L C 1.686 178.772 176.870 0.360 0.000 1.004 103 L CA -0.426 54.604 54.840 0.317 0.000 0.823 103 L CB 2.783 44.952 42.059 0.183 0.000 1.236 103 L HN 0.004 nan 8.230 nan 0.000 0.415 104 R N 2.391 123.066 120.500 0.292 0.000 2.091 104 R HA -0.080 4.261 4.340 0.001 0.000 0.238 104 R C -0.082 176.377 176.300 0.265 0.000 1.136 104 R CA 1.491 57.773 56.100 0.303 0.000 0.959 104 R CB 0.188 30.570 30.300 0.137 0.000 0.856 104 R HN 0.657 nan 8.270 nan 0.000 0.437 105 N N 0.036 118.827 118.700 0.153 0.000 2.776 105 N HA 0.185 4.926 4.740 0.001 0.000 0.245 105 N C -2.333 173.210 175.510 0.055 0.000 1.121 105 N CA -1.357 51.744 53.050 0.085 0.000 0.852 105 N CB 2.031 40.557 38.487 0.065 0.000 1.142 105 N HN -0.023 nan 8.380 nan 0.000 0.514 106 P HA -0.243 nan 4.420 nan 0.000 0.216 106 P C 1.516 178.821 177.300 0.008 0.000 1.154 106 P CA 0.720 63.821 63.100 0.001 0.000 0.865 106 P CB 0.437 32.108 31.700 -0.047 0.000 0.789 107 V N -0.740 119.174 119.914 0.001 0.000 2.490 107 V HA -0.201 3.920 4.120 0.001 0.000 0.250 107 V C 2.080 178.184 176.094 0.017 0.000 1.061 107 V CA 1.567 63.867 62.300 0.001 0.000 1.064 107 V CB -1.007 30.808 31.823 -0.014 0.000 0.670 107 V HN 0.018 nan 8.190 nan 0.000 0.461 108 L N -0.092 121.147 121.223 0.026 0.000 2.093 108 L HA -0.069 4.272 4.340 0.001 0.000 0.208 108 L C 2.781 179.681 176.870 0.050 0.000 1.085 108 L CA 1.501 56.362 54.840 0.035 0.000 0.755 108 L CB -0.961 41.120 42.059 0.037 0.000 0.904 108 L HN 0.418 nan 8.230 nan 0.000 0.435 109 A N 0.308 123.163 122.820 0.057 0.000 1.902 109 A HA -0.140 4.181 4.320 0.001 0.000 0.217 109 A C 2.559 180.202 177.584 0.098 0.000 1.181 109 A CA 1.659 53.746 52.037 0.082 0.000 0.623 109 A CB -0.600 18.442 19.000 0.070 0.000 0.818 109 A HN 0.387 nan 8.150 nan 0.000 0.443 110 A N -0.290 122.564 122.820 0.058 0.000 1.933 110 A HA -0.155 4.166 4.320 0.001 0.000 0.218 110 A C 2.184 179.799 177.584 0.053 0.000 1.175 110 A CA 2.065 54.128 52.037 0.044 0.000 0.628 110 A CB -0.416 18.595 19.000 0.018 0.000 0.814 110 A HN 0.465 nan 8.150 nan 0.000 0.444 111 R N -0.858 119.673 120.500 0.051 0.000 2.092 111 R HA -0.026 4.315 4.340 0.001 0.000 0.231 111 R C 1.787 178.133 176.300 0.077 0.000 1.119 111 R CA 1.139 57.268 56.100 0.048 0.000 0.970 111 R CB -0.693 29.627 30.300 0.033 0.000 0.864 111 R HN 0.377 nan 8.270 nan 0.000 0.440 112 L N -0.364 120.926 121.223 0.111 0.000 2.046 112 L HA -0.130 4.211 4.340 0.001 0.000 0.208 112 L C 2.131 179.188 176.870 0.312 0.000 1.077 112 L CA 1.429 56.375 54.840 0.178 0.000 0.747 112 L CB -0.568 41.588 42.059 0.162 0.000 0.896 112 L HN 0.046 nan 8.230 nan 0.000 0.432 113 V N -0.750 119.321 119.914 0.262 0.000 2.295 113 V HA -0.370 3.751 4.120 0.001 0.000 0.246 113 V C 2.516 178.634 176.094 0.039 0.000 1.049 113 V CA 2.109 64.458 62.300 0.083 0.000 1.024 113 V CB -0.552 31.254 31.823 -0.028 0.000 0.648 113 V HN 0.546 nan 8.190 nan 0.000 0.447 114 M N -0.259 119.369 119.600 0.047 0.000 2.080 114 M HA -0.261 4.220 4.480 0.001 0.000 0.260 114 M C 2.062 178.383 176.300 0.035 0.000 1.068 114 M CA 2.271 57.588 55.300 0.028 0.000 1.109 114 M CB -0.095 32.520 32.600 0.026 0.000 1.342 114 M HN 0.329 nan 8.290 nan 0.000 0.405 115 E N -0.892 119.344 120.200 0.061 0.000 2.307 115 E HA -0.017 4.334 4.350 0.001 0.000 0.195 115 E C 0.929 177.572 176.600 0.071 0.000 0.975 115 E CA 0.542 56.974 56.400 0.053 0.000 0.878 115 E CB 0.501 30.227 29.700 0.045 0.000 0.845 115 E HN 0.612 nan 8.360 nan 0.000 0.488 116 Q N -0.306 119.576 119.800 0.137 0.000 2.112 116 Q HA 0.172 4.513 4.340 0.001 0.000 0.222 116 Q C -0.563 175.603 176.000 0.276 0.000 0.798 116 Q CA -0.210 55.696 55.803 0.172 0.000 1.060 116 Q CB 1.621 30.444 28.738 0.142 0.000 1.184 116 Q HN 0.028 nan 8.270 nan 0.000 0.475 117 S N -0.493 115.288 115.700 0.136 0.000 2.627 117 S HA 0.561 5.031 4.470 0.001 0.000 0.283 117 S C -2.478 172.016 174.600 -0.177 0.000 1.127 117 S CA -1.207 56.951 58.200 -0.069 0.000 0.863 117 S CB 1.824 64.784 63.200 -0.400 0.000 1.121 117 S HN -0.121 nan 8.310 nan 0.000 0.479 118 P HA 0.296 nan 4.420 nan 0.000 0.257 118 P C -0.524 176.575 177.300 -0.334 0.000 1.325 118 P CA 0.237 63.128 63.100 -0.349 0.000 0.850 118 P CB -0.301 31.163 31.700 -0.394 0.000 1.324 119 H N -1.522 117.482 119.070 -0.110 0.000 2.754 119 H HA 0.313 4.870 4.556 0.001 0.000 0.352 119 H C 1.020 176.284 175.328 -0.106 0.000 1.213 119 H CA -0.741 55.235 56.048 -0.120 0.000 1.244 119 H CB 1.800 31.458 29.762 -0.174 0.000 1.843 119 H HN -0.365 nan 8.280 nan 0.000 0.587 120 V N -0.078 119.870 119.914 0.057 0.000 3.048 120 V HA 0.158 4.278 4.120 0.001 0.000 0.241 120 V C 0.653 176.733 176.094 -0.022 0.000 1.129 120 V CA 0.702 63.004 62.300 0.004 0.000 1.128 120 V CB 0.441 32.264 31.823 0.001 0.000 0.849 120 V HN 0.545 nan 8.190 nan 0.000 0.475 121 M N 0.752 120.327 119.600 -0.042 0.000 2.327 121 M HA 0.601 5.082 4.480 0.001 0.000 0.298 121 M C -1.846 174.394 176.300 -0.100 0.000 1.065 121 M CA -0.257 55.006 55.300 -0.062 0.000 0.916 121 M CB 1.970 34.538 32.600 -0.054 0.000 1.630 121 M HN 0.059 nan 8.290 nan 0.000 0.442 122 M N 6.473 126.017 119.600 -0.093 0.000 2.464 122 M HA 0.589 5.070 4.480 0.001 0.000 0.308 122 M C -0.789 175.473 176.300 -0.062 0.000 1.127 122 M CA -0.582 54.655 55.300 -0.105 0.000 0.913 122 M CB 1.929 34.446 32.600 -0.139 0.000 1.689 122 M HN 0.811 nan 8.290 nan 0.000 0.445 123 I N -1.420 119.118 120.570 -0.054 0.000 2.740 123 I HA 0.980 5.151 4.170 0.001 0.000 0.303 123 I C 0.612 176.719 176.117 -0.016 0.000 1.044 123 I CA -0.422 60.860 61.300 -0.031 0.000 1.064 123 I CB 1.989 39.971 38.000 -0.030 0.000 1.249 123 I HN 0.828 nan 8.210 nan 0.000 0.433 124 G N 3.351 112.151 108.800 -0.000 0.000 2.574 124 G HA2 -0.344 3.617 3.960 0.001 0.000 0.282 124 G HA3 -0.344 3.617 3.960 0.001 0.000 0.282 124 G C 0.553 175.469 174.900 0.026 0.000 1.257 124 G CA 0.879 45.992 45.100 0.022 0.000 0.956 124 G HN 1.052 nan 8.290 nan 0.000 0.560 125 E N 0.420 120.646 120.200 0.043 0.000 2.209 125 E HA -0.059 4.292 4.350 0.001 0.000 0.196 125 E C 2.630 179.233 176.600 0.005 0.000 0.993 125 E CA 1.681 58.107 56.400 0.043 0.000 0.819 125 E CB -0.821 28.917 29.700 0.063 0.000 0.745 125 E HN 0.726 nan 8.360 nan 0.000 0.477 126 G N 0.532 109.336 108.800 0.006 0.000 2.408 126 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 126 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 126 G C 1.614 176.522 174.900 0.014 0.000 1.150 126 G CA 0.724 45.829 45.100 0.009 0.000 0.776 126 G HN 0.382 nan 8.290 nan 0.000 0.542 127 A N 0.986 123.800 122.820 -0.009 0.000 1.902 127 A HA -0.012 4.309 4.320 0.001 0.000 0.217 127 A C 2.151 179.708 177.584 -0.046 0.000 1.181 127 A CA 1.931 53.975 52.037 0.011 0.000 0.623 127 A CB -0.372 18.623 19.000 -0.008 0.000 0.818 127 A HN 0.450 nan 8.150 nan 0.000 0.443 128 E N -0.075 120.011 120.200 -0.190 0.000 2.051 128 E HA -0.175 4.176 4.350 0.001 0.000 0.192 128 E C 1.819 177.833 176.600 -0.976 0.000 0.991 128 E CA 1.174 57.204 56.400 -0.617 0.000 0.799 128 E CB -0.204 29.239 29.700 -0.429 0.000 0.748 128 E HN 0.525 nan 8.360 nan 0.000 0.449 129 N N 0.565 119.036 118.700 -0.381 0.000 2.120 129 N HA -0.161 4.580 4.740 0.001 0.000 0.188 129 N C 1.600 177.086 175.510 -0.040 0.000 1.024 129 N CA 0.795 53.772 53.050 -0.122 0.000 0.852 129 N CB -0.420 38.092 38.487 0.042 0.000 1.003 129 N HN 0.131 nan 8.380 nan 0.000 0.424 130 F N 1.677 121.549 119.950 -0.130 0.000 2.095 130 F HA -0.141 4.386 4.527 0.001 0.000 0.298 130 F C 2.148 177.907 175.800 -0.068 0.000 1.104 130 F CA 1.594 59.556 58.000 -0.064 0.000 1.232 130 F CB -0.491 38.484 39.000 -0.042 0.000 0.987 130 F HN 0.038 nan 8.300 nan 0.000 0.475 131 A N 0.205 122.863 122.820 -0.270 0.000 1.898 131 A HA -0.119 4.202 4.320 0.001 0.000 0.216 131 A C 2.059 179.566 177.584 -0.127 0.000 1.181 131 A CA 1.582 53.441 52.037 -0.296 0.000 0.620 131 A CB -1.443 17.460 19.000 -0.161 0.000 0.819 131 A HN 0.422 nan 8.150 nan 0.000 0.442 132 F N 0.311 120.219 119.950 -0.071 0.000 2.171 132 F HA -0.078 4.449 4.527 0.001 0.000 0.300 132 F C 2.754 178.501 175.800 -0.089 0.000 1.090 132 F CA 0.319 58.286 58.000 -0.056 0.000 1.293 132 F CB -1.202 37.785 39.000 -0.021 0.000 1.013 132 F HN 0.274 nan 8.300 nan 0.000 0.486 133 A N -0.321 122.527 122.820 0.047 0.000 2.014 133 A HA -0.086 4.235 4.320 0.001 0.000 0.218 133 A C 2.015 179.534 177.584 -0.107 0.000 1.163 133 A CA 0.822 52.843 52.037 -0.026 0.000 0.652 133 A CB -0.343 18.633 19.000 -0.040 0.000 0.808 133 A HN 0.071 nan 8.150 nan 0.000 0.449 134 R N -0.843 119.525 120.500 -0.220 0.000 2.335 134 R HA 0.180 4.521 4.340 0.001 0.000 0.223 134 R C 1.214 177.455 176.300 -0.099 0.000 0.940 134 R CA 0.510 56.481 56.100 -0.214 0.000 1.086 134 R CB -0.847 29.224 30.300 -0.382 0.000 1.073 134 R HN 0.804 nan 8.270 nan 0.000 0.504 135 G N 0.604 109.381 108.800 -0.039 0.000 2.175 135 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 135 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 135 G C 0.239 175.156 174.900 0.028 0.000 0.982 135 G CA 0.226 45.323 45.100 -0.005 0.000 0.641 135 G HN 0.362 nan 8.290 nan 0.000 0.527 136 M N 1.309 120.946 119.600 0.062 0.000 2.243 136 M HA 0.484 4.964 4.480 0.001 0.000 0.341 136 M C 0.704 177.119 176.300 0.192 0.000 1.130 136 M CA -0.101 55.269 55.300 0.118 0.000 1.162 136 M CB 0.585 33.259 32.600 0.123 0.000 1.497 136 M HN 0.342 nan 8.290 nan 0.000 0.456 137 E N 3.186 123.465 120.200 0.132 0.000 2.349 137 E HA 0.200 4.551 4.350 0.001 0.000 0.265 137 E C -0.848 175.809 176.600 0.094 0.000 1.064 137 E CA -0.598 55.831 56.400 0.049 0.000 0.886 137 E CB 0.926 30.636 29.700 0.017 0.000 1.036 137 E HN 0.624 nan 8.360 nan 0.000 0.413 138 R N 3.422 123.816 120.500 -0.176 0.000 2.265 138 R HA 0.336 4.677 4.340 0.001 0.000 0.319 138 R C -0.779 175.504 176.300 -0.029 0.000 1.006 138 R CA -0.595 55.384 56.100 -0.202 0.000 0.880 138 R CB 0.822 30.633 30.300 -0.815 0.000 1.077 138 R HN 0.428 nan 8.270 nan 0.000 0.454 139 V N 0.753 120.735 119.914 0.113 0.000 3.019 139 V HA 0.556 4.676 4.120 0.001 0.000 0.317 139 V C -0.196 175.967 176.094 0.116 0.000 1.094 139 V CA -0.986 61.339 62.300 0.042 0.000 1.000 139 V CB 1.762 33.560 31.823 -0.042 0.000 1.060 139 V HN 0.764 nan 8.190 nan 0.000 0.443 140 S N 2.234 117.944 115.700 0.016 0.000 2.545 140 S HA 0.444 4.915 4.470 0.001 0.000 0.275 140 S C -1.159 173.381 174.600 -0.099 0.000 1.299 140 S CA -0.966 57.261 58.200 0.044 0.000 1.048 140 S CB 1.103 64.309 63.200 0.010 0.000 0.938 140 S HN 0.828 nan 8.310 nan 0.000 0.496 141 P HA -0.094 nan 4.420 nan 0.000 0.228 141 P C 1.153 178.493 177.300 0.067 0.000 1.151 141 P CA 0.573 63.708 63.100 0.060 0.000 0.770 141 P CB 0.050 31.834 31.700 0.139 0.000 0.786 142 E N 0.793 120.999 120.200 0.010 0.000 2.147 142 E HA -0.198 4.153 4.350 0.001 0.000 0.199 142 E C 1.905 178.445 176.600 -0.101 0.000 1.005 142 E CA 1.376 57.782 56.400 0.010 0.000 0.810 142 E CB -0.437 29.260 29.700 -0.005 0.000 0.736 142 E HN 0.375 nan 8.360 nan 0.000 0.460 143 I N -2.301 118.078 120.570 -0.319 0.000 2.756 143 I HA -0.176 3.995 4.170 0.001 0.000 0.262 143 I C 1.466 177.354 176.117 -0.381 0.000 1.225 143 I CA 0.964 62.037 61.300 -0.377 0.000 1.472 143 I CB -0.412 37.312 38.000 -0.461 0.000 1.094 143 I HN -0.115 nan 8.210 nan 0.000 0.454 144 F N 1.439 121.278 119.950 -0.185 0.000 2.615 144 F HA 0.203 4.730 4.527 0.001 0.000 0.297 144 F C 1.535 177.088 175.800 -0.413 0.000 1.124 144 F CA -0.180 57.581 58.000 -0.398 0.000 1.451 144 F CB -0.861 37.683 39.000 -0.760 0.000 1.103 144 F HN -0.083 nan 8.300 nan 0.000 0.569 145 S N 0.684 116.377 115.700 -0.013 0.000 2.531 145 S HA 0.374 4.845 4.470 0.001 0.000 0.279 145 S C 0.498 175.198 174.600 0.166 0.000 1.305 145 S CA -0.351 57.968 58.200 0.199 0.000 1.058 145 S CB 0.415 63.866 63.200 0.418 0.000 0.899 145 S HN 0.336 nan 8.310 nan 0.000 0.493 146 T N -1.096 113.603 114.554 0.241 0.000 2.916 146 T HA 0.450 4.801 4.350 0.001 0.000 0.292 146 T C 1.242 176.116 174.700 0.289 0.000 1.055 146 T CA -0.472 61.746 62.100 0.197 0.000 1.009 146 T CB 1.498 70.441 68.868 0.124 0.000 1.118 146 T HN 0.402 nan 8.240 nan 0.000 0.497 147 S N 1.235 117.050 115.700 0.190 0.000 2.402 147 S HA -0.122 4.349 4.470 0.001 0.000 0.229 147 S C 1.966 176.693 174.600 0.212 0.000 1.021 147 S CA 0.870 59.191 58.200 0.201 0.000 0.974 147 S CB -0.886 62.388 63.200 0.123 0.000 0.800 147 S HN 0.664 nan 8.310 nan 0.000 0.484 148 L N 2.066 123.388 121.223 0.166 0.000 1.990 148 L HA -0.090 4.251 4.340 0.001 0.000 0.213 148 L C 2.591 179.577 176.870 0.193 0.000 1.072 148 L CA 1.862 56.788 54.840 0.144 0.000 0.755 148 L CB -0.532 41.590 42.059 0.106 0.000 0.889 148 L HN 0.126 nan 8.230 nan 0.000 0.432 149 R N -1.446 119.219 120.500 0.275 0.000 2.115 149 R HA -0.136 4.204 4.340 0.001 0.000 0.226 149 R C 2.178 178.772 176.300 0.490 0.000 1.100 149 R CA 1.333 57.650 56.100 0.361 0.000 0.980 149 R CB -1.331 29.184 30.300 0.359 0.000 0.875 149 R HN 0.487 nan 8.270 nan 0.000 0.445 150 Y N 2.741 123.248 120.300 0.344 0.000 2.145 150 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 150 Y C 2.484 178.364 175.900 -0.033 0.000 1.145 150 Y CA 1.835 59.908 58.100 -0.045 0.000 1.148 150 Y CB -0.181 38.191 38.460 -0.145 0.000 0.981 150 Y HN 0.214 nan 8.280 nan 0.000 0.507 151 E N -0.184 120.057 120.200 0.067 0.000 2.153 151 E HA -0.261 4.089 4.350 0.001 0.000 0.194 151 E C 1.823 178.400 176.600 -0.038 0.000 0.988 151 E CA 1.537 57.922 56.400 -0.025 0.000 0.811 151 E CB -0.307 29.419 29.700 0.043 0.000 0.746 151 E HN 0.652 nan 8.360 nan 0.000 0.466 152 Q N 0.124 119.942 119.800 0.030 0.000 2.167 152 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 152 Q C 2.344 178.341 176.000 -0.005 0.000 0.970 152 Q CA 1.019 56.841 55.803 0.031 0.000 0.855 152 Q CB -0.064 28.724 28.738 0.082 0.000 0.911 152 Q HN 0.258 nan 8.270 nan 0.000 0.438 153 L N 0.493 121.697 121.223 -0.032 0.000 2.017 153 L HA -0.192 4.148 4.340 0.001 0.000 0.208 153 L C 1.831 178.606 176.870 -0.159 0.000 1.073 153 L CA 1.574 56.362 54.840 -0.087 0.000 0.745 153 L CB -0.496 41.462 42.059 -0.168 0.000 0.894 153 L HN 0.182 nan 8.230 nan 0.000 0.432 154 L N -0.087 120.984 121.223 -0.252 0.000 2.131 154 L HA -0.117 4.224 4.340 0.001 0.000 0.210 154 L C 2.743 179.544 176.870 -0.114 0.000 1.092 154 L CA 1.871 56.583 54.840 -0.213 0.000 0.759 154 L CB -2.284 39.618 42.059 -0.261 0.000 0.903 154 L HN 0.440 nan 8.230 nan 0.000 0.435 155 A N -0.421 122.351 122.820 -0.081 0.000 1.930 155 A HA -0.038 4.282 4.320 0.001 0.000 0.217 155 A C 2.483 180.046 177.584 -0.035 0.000 1.175 155 A CA 1.412 53.422 52.037 -0.045 0.000 0.627 155 A CB -0.514 18.471 19.000 -0.025 0.000 0.815 155 A HN 0.360 nan 8.150 nan 0.000 0.443 156 A N -0.221 122.580 122.820 -0.033 0.000 2.015 156 A HA 0.007 4.327 4.320 0.001 0.000 0.219 156 A C 1.621 179.188 177.584 -0.029 0.000 1.163 156 A CA 0.685 52.709 52.037 -0.021 0.000 0.646 156 A CB -0.207 18.788 19.000 -0.009 0.000 0.806 156 A HN 0.588 nan 8.150 nan 0.000 0.448 157 R N 0.000 120.472 120.500 -0.047 0.000 2.786 157 R HA 0.000 4.341 4.340 0.001 0.000 0.208 157 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 157 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535