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 1gh0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.036 176.300 -0.439 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.337 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.124 0.000 1.302 2 F N 0.587 120.550 119.950 0.021 0.000 2.579 2 F HA 0.798 5.325 4.527 -0.000 0.000 0.324 2 F C -0.260 175.558 175.800 0.031 0.000 1.058 2 F CA -0.156 57.861 58.000 0.029 0.000 0.944 2 F CB 1.601 40.616 39.000 0.024 0.000 1.245 2 F HN 0.825 nan 8.300 nan 0.000 0.477 3 D N -0.049 120.510 120.400 0.265 0.000 2.467 3 D HA 0.559 5.199 4.640 0.000 0.000 0.245 3 D C 0.757 177.102 176.300 0.075 0.000 1.038 3 D CA -0.575 53.513 54.000 0.147 0.000 1.038 3 D CB 0.741 41.637 40.800 0.161 0.000 1.278 3 D HN 0.547 nan 8.370 nan 0.000 0.564 4 A N -0.471 122.297 122.820 -0.086 0.000 1.927 4 A HA -0.173 4.147 4.320 0.000 0.000 0.220 4 A C 1.812 179.244 177.584 -0.254 0.000 1.185 4 A CA 1.466 53.355 52.037 -0.247 0.000 0.639 4 A CB -1.118 17.595 19.000 -0.478 0.000 0.820 4 A HN 0.525 nan 8.150 nan 0.000 0.451 5 F N 0.464 120.422 119.950 0.013 0.000 2.053 5 F HA -0.098 4.429 4.527 -0.000 0.000 0.292 5 F C 3.014 178.816 175.800 0.005 0.000 1.125 5 F CA 1.853 59.856 58.000 0.004 0.000 1.193 5 F CB -1.320 37.683 39.000 0.006 0.000 0.996 5 F HN 0.317 nan 8.300 nan 0.000 0.470 6 T N -1.524 113.187 114.554 0.262 0.000 2.977 6 T HA -0.200 4.150 4.350 0.000 0.000 0.271 6 T C 1.849 176.557 174.700 0.013 0.000 1.105 6 T CA 1.349 63.564 62.100 0.192 0.000 1.116 6 T CB -0.299 68.753 68.868 0.306 0.000 0.878 6 T HN 0.003 nan 8.240 nan 0.000 0.509 7 K N 1.435 121.794 120.400 -0.067 0.000 2.057 7 K HA 0.082 4.402 4.320 0.000 0.000 0.206 7 K C 2.066 178.496 176.600 -0.284 0.000 1.050 7 K CA 1.307 57.374 56.287 -0.367 0.000 0.935 7 K CB -0.997 31.400 32.500 -0.171 0.000 0.715 7 K HN 0.347 nan 8.250 nan 0.000 0.439 8 V N 0.144 119.984 119.914 -0.123 0.000 2.379 8 V HA -0.147 3.973 4.120 0.000 0.000 0.245 8 V C 2.337 178.392 176.094 -0.066 0.000 1.044 8 V CA 1.382 63.633 62.300 -0.082 0.000 1.036 8 V CB -0.207 31.600 31.823 -0.027 0.000 0.664 8 V HN 0.096 nan 8.190 nan 0.000 0.453 9 V N 0.706 120.602 119.914 -0.029 0.000 2.332 9 V HA -0.264 3.857 4.120 0.000 0.000 0.248 9 V C 2.808 178.877 176.094 -0.041 0.000 1.055 9 V CA 2.467 64.763 62.300 -0.008 0.000 1.038 9 V CB -0.668 31.178 31.823 0.039 0.000 0.651 9 V HN 0.752 nan 8.190 nan 0.000 0.450 10 S N -0.436 115.198 115.700 -0.110 0.000 2.368 10 S HA -0.307 4.163 4.470 0.000 0.000 0.225 10 S C 1.955 176.486 174.600 -0.116 0.000 1.030 10 S CA 1.953 60.077 58.200 -0.126 0.000 0.999 10 S CB -0.430 62.565 63.200 -0.341 0.000 0.844 10 S HN 0.701 nan 8.310 nan 0.000 0.459 11 Q N 0.626 120.334 119.800 -0.153 0.000 2.167 11 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 11 Q C 2.605 178.573 176.000 -0.054 0.000 0.970 11 Q CA 1.346 57.089 55.803 -0.100 0.000 0.855 11 Q CB -0.473 28.201 28.738 -0.106 0.000 0.911 11 Q HN 0.800 nan 8.270 nan 0.000 0.438 12 A N 1.109 123.901 122.820 -0.046 0.000 1.930 12 A HA -0.223 4.097 4.320 0.000 0.000 0.217 12 A C 1.673 179.249 177.584 -0.014 0.000 1.175 12 A CA 1.741 53.763 52.037 -0.024 0.000 0.627 12 A CB -0.494 18.497 19.000 -0.016 0.000 0.815 12 A HN 0.376 nan 8.150 nan 0.000 0.443 13 D N -0.325 120.068 120.400 -0.011 0.000 2.144 13 D HA -0.148 4.492 4.640 0.000 0.000 0.199 13 D C 2.039 178.340 176.300 0.001 0.000 0.984 13 D CA 2.075 56.076 54.000 0.001 0.000 0.834 13 D CB -0.135 40.672 40.800 0.011 0.000 0.955 13 D HN 0.478 nan 8.370 nan 0.000 0.465 14 T N -2.874 111.678 114.554 -0.003 0.000 3.072 14 T HA 0.005 4.355 4.350 0.000 0.000 0.266 14 T C 1.896 176.595 174.700 -0.002 0.000 1.127 14 T CA 0.470 62.570 62.100 0.000 0.000 1.107 14 T CB -0.136 68.731 68.868 -0.002 0.000 0.910 14 T HN 0.039 nan 8.240 nan 0.000 0.513 15 R N -0.035 120.462 120.500 -0.005 0.000 2.334 15 R HA 0.391 4.731 4.340 0.000 0.000 0.212 15 R C 1.670 177.969 176.300 -0.002 0.000 0.897 15 R CA 0.471 56.568 56.100 -0.005 0.000 1.056 15 R CB 0.205 30.500 30.300 -0.008 0.000 1.046 15 R HN 0.495 nan 8.270 nan 0.000 0.513 16 G N 1.908 110.708 108.800 -0.001 0.000 2.179 16 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 16 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 16 G C -0.255 174.645 174.900 0.000 0.000 1.010 16 G CA 0.845 45.945 45.100 0.001 0.000 0.736 16 G HN 0.501 nan 8.290 nan 0.000 0.513 17 E N -0.592 119.608 120.200 -0.001 0.000 2.378 17 E HA 0.754 5.104 4.350 0.000 0.000 0.265 17 E C 0.393 176.993 176.600 -0.001 0.000 0.932 17 E CA -1.499 54.901 56.400 -0.001 0.000 0.795 17 E CB 1.093 30.791 29.700 -0.002 0.000 1.296 17 E HN 0.189 nan 8.360 nan 0.000 0.438 18 M N 1.216 120.816 119.600 0.000 0.000 2.291 18 M HA 0.259 4.739 4.480 0.000 0.000 0.324 18 M C -0.062 176.239 176.300 0.002 0.000 1.148 18 M CA -0.996 54.305 55.300 0.002 0.000 1.104 18 M CB 0.358 32.959 32.600 0.002 0.000 1.483 18 M HN 0.442 nan 8.290 nan 0.000 0.467 19 L N 1.926 123.152 121.223 0.005 0.000 2.485 19 L HA 0.028 4.368 4.340 0.000 0.000 0.275 19 L C 0.796 177.669 176.870 0.005 0.000 1.207 19 L CA 0.633 55.477 54.840 0.006 0.000 0.855 19 L CB 0.538 42.606 42.059 0.016 0.000 1.114 19 L HN 0.891 nan 8.230 nan 0.000 0.485 20 S N 0.823 116.525 115.700 0.003 0.000 2.645 20 S HA 0.210 4.680 4.470 0.000 0.000 0.266 20 S C 1.170 175.773 174.600 0.005 0.000 1.258 20 S CA -0.255 57.946 58.200 0.003 0.000 0.990 20 S CB 0.851 64.051 63.200 -0.000 0.000 0.967 20 S HN 0.657 nan 8.310 nan 0.000 0.556 21 T N 1.484 116.041 114.554 0.005 0.000 2.788 21 T HA -0.068 4.282 4.350 0.000 0.000 0.268 21 T C 2.157 176.861 174.700 0.006 0.000 1.044 21 T CA 1.529 63.632 62.100 0.006 0.000 1.139 21 T CB -0.924 67.947 68.868 0.004 0.000 0.867 21 T HN 0.786 nan 8.240 nan 0.000 0.454 22 A N 1.436 124.258 122.820 0.003 0.000 1.883 22 A HA -0.214 4.106 4.320 0.000 0.000 0.217 22 A C 2.289 179.874 177.584 0.002 0.000 1.186 22 A CA 1.782 53.819 52.037 0.001 0.000 0.624 22 A CB -0.762 18.237 19.000 -0.002 0.000 0.822 22 A HN 0.534 nan 8.150 nan 0.000 0.444 23 Q N -0.715 119.087 119.800 0.002 0.000 2.096 23 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 23 Q C 2.029 178.039 176.000 0.015 0.000 0.982 23 Q CA 1.634 57.439 55.803 0.003 0.000 0.850 23 Q CB -0.287 28.452 28.738 0.002 0.000 0.901 23 Q HN 0.749 nan 8.270 nan 0.000 0.422 24 I N 0.574 121.157 120.570 0.022 0.000 2.353 24 I HA -0.234 3.936 4.170 0.000 0.000 0.248 24 I C 1.442 177.579 176.117 0.034 0.000 1.119 24 I CA 0.779 62.101 61.300 0.037 0.000 1.417 24 I CB -0.112 37.906 38.000 0.031 0.000 1.078 24 I HN 0.156 nan 8.210 nan 0.000 0.421 25 D N 1.005 121.417 120.400 0.020 0.000 2.144 25 D HA -0.108 4.532 4.640 0.000 0.000 0.200 25 D C 2.248 178.555 176.300 0.011 0.000 0.978 25 D CA 1.373 55.382 54.000 0.016 0.000 0.833 25 D CB -0.051 40.754 40.800 0.009 0.000 0.961 25 D HN 0.307 nan 8.370 nan 0.000 0.470 26 A N 0.710 123.532 122.820 0.004 0.000 1.858 26 A HA -0.127 4.193 4.320 0.000 0.000 0.216 26 A C 2.366 179.942 177.584 -0.013 0.000 1.190 26 A CA 0.924 52.956 52.037 -0.008 0.000 0.617 26 A CB -0.905 18.085 19.000 -0.017 0.000 0.827 26 A HN 0.221 nan 8.150 nan 0.000 0.443 27 L N -0.497 120.725 121.223 -0.001 0.000 2.187 27 L HA -0.178 4.162 4.340 0.000 0.000 0.213 27 L C 2.882 179.779 176.870 0.046 0.000 1.100 27 L CA 1.367 56.207 54.840 -0.001 0.000 0.765 27 L CB -0.304 41.808 42.059 0.088 0.000 0.904 27 L HN 0.495 nan 8.230 nan 0.000 0.437 28 S N -0.852 114.880 115.700 0.052 0.000 2.355 28 S HA -0.168 4.302 4.470 0.000 0.000 0.222 28 S C 1.932 176.550 174.600 0.030 0.000 1.031 28 S CA 1.004 59.236 58.200 0.053 0.000 0.993 28 S CB 0.008 63.231 63.200 0.039 0.000 0.859 28 S HN 0.400 nan 8.310 nan 0.000 0.453 29 Q N 0.595 120.403 119.800 0.012 0.000 2.436 29 Q HA -0.017 4.323 4.340 0.000 0.000 0.209 29 Q C 1.951 177.948 176.000 -0.004 0.000 0.965 29 Q CA 0.918 56.723 55.803 0.004 0.000 0.910 29 Q CB -0.426 28.311 28.738 -0.002 0.000 0.980 29 Q HN 0.839 nan 8.270 nan 0.000 0.491 30 M N -2.224 117.367 119.600 -0.015 0.000 2.287 30 M HA -0.003 4.477 4.480 0.000 0.000 0.266 30 M C 1.714 178.004 176.300 -0.017 0.000 1.079 30 M CA 1.263 56.540 55.300 -0.038 0.000 1.146 30 M CB -0.351 32.191 32.600 -0.097 0.000 1.374 30 M HN -0.142 nan 8.290 nan 0.000 0.435 31 V N 1.585 121.512 119.914 0.023 0.000 2.515 31 V HA -0.146 3.974 4.120 0.000 0.000 0.250 31 V C 2.918 179.033 176.094 0.034 0.000 1.058 31 V CA 1.744 64.081 62.300 0.061 0.000 1.064 31 V CB -1.683 30.207 31.823 0.112 0.000 0.675 31 V HN 0.698 nan 8.190 nan 0.000 0.461 32 A N -0.364 122.470 122.820 0.023 0.000 1.969 32 A HA -0.137 4.183 4.320 0.000 0.000 0.218 32 A C 2.029 179.619 177.584 0.011 0.000 1.169 32 A CA 1.286 53.332 52.037 0.016 0.000 0.635 32 A CB -0.231 18.776 19.000 0.012 0.000 0.810 32 A HN 0.544 nan 8.150 nan 0.000 0.445 33 E N 0.447 120.650 120.200 0.005 0.000 2.479 33 E HA -0.025 4.325 4.350 0.000 0.000 0.193 33 E C 1.881 178.483 176.600 0.003 0.000 1.049 33 E CA 0.705 57.107 56.400 0.003 0.000 0.870 33 E CB -0.154 29.545 29.700 -0.002 0.000 0.944 33 E HN 0.768 nan 8.360 nan 0.000 0.492 34 S N 1.038 116.740 115.700 0.003 0.000 2.402 34 S HA -0.249 4.221 4.470 0.000 0.000 0.233 34 S C 1.663 176.266 174.600 0.005 0.000 1.030 34 S CA 1.454 59.652 58.200 -0.003 0.000 1.003 34 S CB -0.501 62.700 63.200 0.002 0.000 0.813 34 S HN 0.310 nan 8.310 nan 0.000 0.477 35 N N 1.629 120.337 118.700 0.013 0.000 2.084 35 N HA -0.076 4.664 4.740 0.000 0.000 0.190 35 N C 1.861 177.386 175.510 0.025 0.000 1.030 35 N CA 1.477 54.539 53.050 0.020 0.000 0.849 35 N CB -0.158 38.340 38.487 0.019 0.000 1.012 35 N HN 0.532 nan 8.380 nan 0.000 0.423 36 K N 0.821 121.234 120.400 0.022 0.000 2.097 36 K HA -0.138 4.182 4.320 0.000 0.000 0.206 36 K C 2.094 178.716 176.600 0.037 0.000 1.049 36 K CA 0.731 57.035 56.287 0.028 0.000 0.933 36 K CB -0.109 32.404 32.500 0.022 0.000 0.717 36 K HN 0.170 nan 8.250 nan 0.000 0.442 37 R N 1.458 121.977 120.500 0.031 0.000 2.081 37 R HA -0.089 4.251 4.340 0.000 0.000 0.235 37 R C 2.118 178.457 176.300 0.065 0.000 1.131 37 R CA 1.155 57.280 56.100 0.042 0.000 0.960 37 R CB -0.181 30.127 30.300 0.012 0.000 0.856 37 R HN 0.141 nan 8.270 nan 0.000 0.436 38 L N 0.397 121.653 121.223 0.056 0.000 2.217 38 L HA -0.117 4.223 4.340 0.000 0.000 0.211 38 L C 1.817 178.741 176.870 0.089 0.000 1.107 38 L CA 0.758 55.652 54.840 0.090 0.000 0.783 38 L CB -0.357 41.746 42.059 0.074 0.000 0.919 38 L HN 0.228 nan 8.230 nan 0.000 0.442 39 D N -0.047 120.393 120.400 0.066 0.000 2.123 39 D HA -0.133 4.507 4.640 0.000 0.000 0.200 39 D C 2.303 178.642 176.300 0.066 0.000 0.976 39 D CA 1.685 55.721 54.000 0.058 0.000 0.831 39 D CB 0.003 40.830 40.800 0.044 0.000 0.974 39 D HN 0.278 nan 8.370 nan 0.000 0.469 40 V N -0.520 119.437 119.914 0.073 0.000 2.407 40 V HA -0.179 3.941 4.120 0.000 0.000 0.248 40 V C 2.326 178.478 176.094 0.097 0.000 1.055 40 V CA 1.266 63.615 62.300 0.082 0.000 1.049 40 V CB -0.903 30.974 31.823 0.090 0.000 0.662 40 V HN -0.017 nan 8.190 nan 0.000 0.455 41 V N 1.786 121.769 119.914 0.114 0.000 2.307 41 V HA -0.222 3.898 4.120 0.000 0.000 0.245 41 V C 2.677 178.826 176.094 0.091 0.000 1.045 41 V CA 2.680 65.056 62.300 0.127 0.000 1.024 41 V CB -1.228 30.718 31.823 0.205 0.000 0.651 41 V HN 0.748 nan 8.190 nan 0.000 0.449 42 N N 0.284 119.037 118.700 0.088 0.000 2.104 42 N HA -0.196 4.544 4.740 0.000 0.000 0.190 42 N C 1.952 177.491 175.510 0.049 0.000 1.024 42 N CA 1.684 54.772 53.050 0.063 0.000 0.853 42 N CB -0.167 38.357 38.487 0.061 0.000 1.008 42 N HN 0.374 nan 8.380 nan 0.000 0.424 43 R N -0.180 120.352 120.500 0.053 0.000 2.066 43 R HA 0.027 4.367 4.340 0.000 0.000 0.232 43 R C 2.277 178.604 176.300 0.045 0.000 1.131 43 R CA 1.480 57.607 56.100 0.044 0.000 0.955 43 R CB -0.389 29.938 30.300 0.045 0.000 0.851 43 R HN 0.331 nan 8.270 nan 0.000 0.432 44 I N 0.196 120.802 120.570 0.060 0.000 2.179 44 I HA -0.270 3.900 4.170 0.000 0.000 0.242 44 I C 2.130 178.273 176.117 0.042 0.000 1.088 44 I CA 1.426 62.765 61.300 0.066 0.000 1.357 44 I CB -0.431 37.629 38.000 0.099 0.000 1.051 44 I HN 0.199 nan 8.210 nan 0.000 0.409 45 T N -0.122 114.450 114.554 0.030 0.000 2.708 45 T HA -0.163 4.187 4.350 0.000 0.000 0.266 45 T C 2.037 176.742 174.700 0.008 0.000 1.037 45 T CA 1.756 63.860 62.100 0.007 0.000 1.146 45 T CB -0.222 68.645 68.868 -0.001 0.000 0.865 45 T HN 0.243 nan 8.240 nan 0.000 0.435 46 S N 1.466 117.176 115.700 0.016 0.000 2.469 46 S HA -0.035 4.435 4.470 0.000 0.000 0.238 46 S C 1.347 175.955 174.600 0.013 0.000 0.998 46 S CA 0.832 59.041 58.200 0.014 0.000 0.957 46 S CB -0.271 62.940 63.200 0.018 0.000 0.764 46 S HN 0.545 nan 8.310 nan 0.000 0.514 47 N N 0.020 118.730 118.700 0.016 0.000 2.235 47 N HA 0.410 5.150 4.740 0.000 0.000 0.231 47 N C 1.223 176.742 175.510 0.014 0.000 1.177 47 N CA 0.366 53.425 53.050 0.014 0.000 0.874 47 N CB 0.332 38.829 38.487 0.017 0.000 1.097 47 N HN 0.228 nan 8.380 nan 0.000 0.518 48 A N 0.498 123.325 122.820 0.012 0.000 1.881 48 A HA -0.262 4.058 4.320 0.000 0.000 0.219 48 A C 2.242 179.832 177.584 0.010 0.000 1.215 48 A CA 2.168 54.211 52.037 0.010 0.000 0.648 48 A CB -0.956 18.041 19.000 -0.005 0.000 0.832 48 A HN 0.285 nan 8.150 nan 0.000 0.455 49 S N -0.752 114.952 115.700 0.006 0.000 2.365 49 S HA -0.178 4.292 4.470 0.000 0.000 0.225 49 S C 2.072 176.676 174.600 0.007 0.000 1.039 49 S CA 1.975 60.179 58.200 0.007 0.000 1.033 49 S CB -0.741 62.464 63.200 0.007 0.000 0.887 49 S HN 0.752 nan 8.310 nan 0.000 0.447 50 T N 2.518 117.076 114.554 0.006 0.000 2.708 50 T HA 0.004 4.354 4.350 0.000 0.000 0.266 50 T C 1.777 176.475 174.700 -0.003 0.000 1.037 50 T CA 1.250 63.352 62.100 0.002 0.000 1.146 50 T CB -0.469 68.400 68.868 0.002 0.000 0.865 50 T HN 0.306 nan 8.240 nan 0.000 0.435 51 I N 0.795 121.366 120.570 0.001 0.000 2.208 51 I HA -0.178 3.992 4.170 0.000 0.000 0.245 51 I C 2.468 178.580 176.117 -0.007 0.000 1.097 51 I CA 1.030 62.329 61.300 -0.003 0.000 1.363 51 I CB -0.454 37.557 38.000 0.018 0.000 1.051 51 I HN 0.104 nan 8.210 nan 0.000 0.413 52 V N 0.662 120.578 119.914 0.003 0.000 2.283 52 V HA -0.246 3.874 4.120 0.000 0.000 0.243 52 V C 2.643 178.727 176.094 -0.017 0.000 1.039 52 V CA 2.168 64.468 62.300 0.000 0.000 1.016 52 V CB -0.741 31.091 31.823 0.015 0.000 0.650 52 V HN 0.599 nan 8.190 nan 0.000 0.449 53 S N 0.734 116.430 115.700 -0.005 0.000 2.368 53 S HA -0.219 4.251 4.470 0.000 0.000 0.225 53 S C 1.804 176.389 174.600 -0.025 0.000 1.030 53 S CA 1.702 59.901 58.200 -0.002 0.000 0.999 53 S CB -0.659 62.550 63.200 0.014 0.000 0.844 53 S HN 0.562 nan 8.310 nan 0.000 0.459 54 N N 2.466 121.149 118.700 -0.029 0.000 2.244 54 N HA 0.159 4.899 4.740 0.000 0.000 0.183 54 N C 1.896 177.362 175.510 -0.074 0.000 1.016 54 N CA 1.360 54.386 53.050 -0.040 0.000 0.866 54 N CB -0.862 37.606 38.487 -0.032 0.000 0.980 54 N HN 0.631 nan 8.380 nan 0.000 0.430 55 A N 0.652 123.420 122.820 -0.087 0.000 1.897 55 A HA 0.130 4.450 4.320 0.000 0.000 0.215 55 A C 2.309 179.765 177.584 -0.213 0.000 1.181 55 A CA 1.669 53.633 52.037 -0.122 0.000 0.620 55 A CB -0.748 18.195 19.000 -0.095 0.000 0.821 55 A HN 0.285 nan 8.150 nan 0.000 0.443 56 A N -0.210 122.461 122.820 -0.249 0.000 1.873 56 A HA -0.140 4.180 4.320 0.000 0.000 0.215 56 A C 2.256 179.464 177.584 -0.626 0.000 1.186 56 A CA 1.661 53.380 52.037 -0.531 0.000 0.616 56 A CB -0.547 18.271 19.000 -0.303 0.000 0.823 56 A HN 0.526 nan 8.150 nan 0.000 0.442 57 R N -0.511 119.860 120.500 -0.216 0.000 2.091 57 R HA -0.142 4.198 4.340 0.000 0.000 0.238 57 R C 2.407 178.655 176.300 -0.086 0.000 1.136 57 R CA 1.841 57.910 56.100 -0.051 0.000 0.959 57 R CB -0.357 29.947 30.300 0.007 0.000 0.856 57 R HN 0.477 nan 8.270 nan 0.000 0.437 58 S N 0.186 115.809 115.700 -0.129 0.000 2.402 58 S HA -0.094 4.376 4.470 0.000 0.000 0.229 58 S C 1.773 176.298 174.600 -0.125 0.000 1.021 58 S CA 0.962 59.104 58.200 -0.097 0.000 0.974 58 S CB -0.165 62.981 63.200 -0.089 0.000 0.800 58 S HN 0.375 nan 8.310 nan 0.000 0.484 59 L N 0.527 121.595 121.223 -0.258 0.000 2.056 59 L HA 0.132 4.472 4.340 0.000 0.000 0.207 59 L C 1.621 178.424 176.870 -0.112 0.000 1.078 59 L CA 1.909 56.599 54.840 -0.250 0.000 0.749 59 L CB -0.768 41.044 42.059 -0.411 0.000 0.901 59 L HN 0.263 nan 8.230 nan 0.000 0.433 60 F N 0.117 120.067 119.950 -0.000 0.000 2.407 60 F HA 0.094 4.621 4.527 0.000 0.000 0.299 60 F C 2.508 178.308 175.800 0.001 0.000 1.097 60 F CA 0.479 58.480 58.000 0.003 0.000 1.422 60 F CB -1.635 37.370 39.000 0.009 0.000 1.067 60 F HN 0.212 nan 8.300 nan 0.000 0.539 61 A N 0.570 123.476 122.820 0.142 0.000 1.929 61 A HA -0.155 4.165 4.320 0.000 0.000 0.216 61 A C 2.040 179.657 177.584 0.056 0.000 1.176 61 A CA 1.544 53.631 52.037 0.083 0.000 0.628 61 A CB -0.706 18.321 19.000 0.044 0.000 0.816 61 A HN 0.509 nan 8.150 nan 0.000 0.444 62 E N -1.174 119.049 120.200 0.039 0.000 2.472 62 E HA 0.070 4.420 4.350 0.000 0.000 0.196 62 E C 0.418 177.040 176.600 0.036 0.000 1.033 62 E CA 0.087 56.502 56.400 0.025 0.000 0.886 62 E CB 0.063 29.765 29.700 0.003 0.000 0.944 62 E HN 0.577 nan 8.360 nan 0.000 0.492 63 Q N 1.049 120.889 119.800 0.067 0.000 3.075 63 Q HA 0.163 4.503 4.340 0.000 0.000 0.318 63 Q C -2.062 174.001 176.000 0.105 0.000 0.907 63 Q CA -1.746 54.103 55.803 0.076 0.000 0.882 63 Q CB 1.573 30.358 28.738 0.079 0.000 1.386 63 Q HN 0.159 nan 8.270 nan 0.000 0.408 64 P HA -0.271 nan 4.420 nan 0.000 0.216 64 P C 1.289 178.602 177.300 0.022 0.000 1.150 64 P CA 1.347 64.478 63.100 0.052 0.000 0.837 64 P CB 0.221 31.938 31.700 0.029 0.000 0.786 65 Q N 0.111 119.921 119.800 0.017 0.000 2.443 65 Q HA -0.118 4.222 4.340 0.000 0.000 0.213 65 Q C 2.027 178.026 176.000 -0.001 0.000 0.982 65 Q CA 1.133 56.934 55.803 -0.003 0.000 0.894 65 Q CB -1.321 27.416 28.738 -0.001 0.000 0.947 65 Q HN 0.332 nan 8.270 nan 0.000 0.480 66 L N 0.744 121.983 121.223 0.027 0.000 2.109 66 L HA -0.006 4.334 4.340 0.000 0.000 0.207 66 L C 2.408 179.250 176.870 -0.046 0.000 1.086 66 L CA 1.091 55.947 54.840 0.027 0.000 0.760 66 L CB -0.253 41.885 42.059 0.132 0.000 0.910 66 L HN 0.295 nan 8.230 nan 0.000 0.437 67 I N -3.632 116.884 120.570 -0.090 0.000 3.956 67 I HA 0.323 4.493 4.170 0.000 0.000 0.333 67 I C 1.096 177.185 176.117 -0.047 0.000 1.302 67 I CA -0.428 60.801 61.300 -0.118 0.000 1.122 67 I CB -0.129 37.717 38.000 -0.257 0.000 1.013 67 I HN -0.061 nan 8.210 nan 0.000 0.405 68 A N 2.546 125.316 122.820 -0.084 0.000 2.425 68 A HA 0.461 4.781 4.320 0.000 0.000 0.242 68 A C -2.320 175.056 177.584 -0.347 0.000 1.077 68 A CA -1.007 50.934 52.037 -0.160 0.000 0.781 68 A CB -0.715 18.215 19.000 -0.117 0.000 1.020 68 A HN 0.133 nan 8.150 nan 0.000 0.494 69 P HA 0.228 nan 4.420 nan 0.000 0.261 69 P C 1.002 177.990 177.300 -0.519 0.000 1.183 69 P CA 1.935 64.382 63.100 -1.090 0.000 0.761 69 P CB 0.522 31.789 31.700 -0.722 0.000 0.785 70 G N 1.949 110.535 108.800 -0.357 0.000 2.254 70 G HA2 -0.165 3.795 3.960 0.000 0.000 0.225 70 G HA3 -0.165 3.795 3.960 0.000 0.000 0.225 70 G C 0.685 175.589 174.900 0.006 0.000 1.003 70 G CA -0.145 44.914 45.100 -0.068 0.000 0.622 70 G HN 0.871 nan 8.290 nan 0.000 0.507 74 Y N 2.548 122.779 120.300 -0.114 0.000 2.304 74 Y HA 0.487 5.037 4.550 0.000 0.000 0.327 74 Y C 0.718 176.575 175.900 -0.072 0.000 1.209 74 Y CA 1.089 59.127 58.100 -0.104 0.000 1.299 74 Y CB 0.713 39.127 38.460 -0.077 0.000 1.249 74 Y HN 1.393 nan 8.280 nan 0.000 0.519 75 T N 1.030 114.962 114.554 -1.037 0.000 0.541 75 T HA -0.171 4.179 4.350 0.000 0.000 0.774 75 T C 0.449 174.945 174.700 -0.341 0.000 0.992 75 T CA 0.046 61.689 62.100 -0.761 0.000 4.077 75 T CB -1.660 66.875 68.868 -0.555 0.000 2.303 75 T HN 0.796 nan 8.240 nan 0.000 0.398 76 S N 1.403 116.958 115.700 -0.240 0.000 2.359 76 S HA -0.157 4.313 4.470 0.000 0.000 0.224 76 S C 2.042 176.584 174.600 -0.097 0.000 1.035 76 S CA 1.491 59.609 58.200 -0.136 0.000 1.018 76 S CB -0.457 62.684 63.200 -0.098 0.000 0.876 76 S HN 0.788 nan 8.310 nan 0.000 0.448 77 R N 1.091 121.534 120.500 -0.095 0.000 2.112 77 R HA -0.120 4.220 4.340 0.000 0.000 0.242 77 R C 2.526 178.799 176.300 -0.045 0.000 1.137 77 R CA 1.557 57.622 56.100 -0.058 0.000 0.944 77 R CB -0.171 30.096 30.300 -0.055 0.000 0.857 77 R HN 0.315 nan 8.270 nan 0.000 0.435 78 R N -0.269 120.192 120.500 -0.066 0.000 2.092 78 R HA -0.146 4.194 4.340 0.000 0.000 0.231 78 R C 2.266 178.551 176.300 -0.025 0.000 1.119 78 R CA 1.499 57.577 56.100 -0.037 0.000 0.970 78 R CB -0.370 29.902 30.300 -0.047 0.000 0.864 78 R HN 0.268 nan 8.270 nan 0.000 0.440 79 M N 0.932 120.496 119.600 -0.060 0.000 2.132 79 M HA -0.039 4.441 4.480 0.000 0.000 0.263 79 M C 2.111 178.426 176.300 0.024 0.000 1.065 79 M CA 1.688 56.965 55.300 -0.039 0.000 1.122 79 M CB -0.350 32.197 32.600 -0.088 0.000 1.365 79 M HN 0.083 nan 8.290 nan 0.000 0.411 80 A N -0.022 122.802 122.820 0.006 0.000 1.877 80 A HA 0.042 4.362 4.320 0.000 0.000 0.216 80 A C 2.414 180.023 177.584 0.042 0.000 1.186 80 A CA 2.180 54.231 52.037 0.023 0.000 0.620 80 A CB -1.518 17.485 19.000 0.005 0.000 0.822 80 A HN 0.674 nan 8.150 nan 0.000 0.443 81 A N -1.166 121.677 122.820 0.038 0.000 1.902 81 A HA -0.211 4.109 4.320 0.000 0.000 0.217 81 A C 2.411 180.046 177.584 0.084 0.000 1.181 81 A CA 1.735 53.806 52.037 0.057 0.000 0.623 81 A CB -1.408 17.624 19.000 0.054 0.000 0.818 81 A HN 0.820 nan 8.150 nan 0.000 0.443 82 C N -0.521 118.834 119.300 0.091 0.000 2.432 82 C HA -0.018 4.442 4.460 0.000 0.000 0.277 82 C C 2.623 177.690 174.990 0.128 0.000 1.249 82 C CA 1.148 60.240 59.018 0.124 0.000 1.725 82 C CB -1.541 26.302 27.740 0.172 0.000 2.028 82 C HN 0.587 nan 8.230 nan 0.000 0.477 83 L N 0.554 121.852 121.223 0.126 0.000 2.046 83 L HA -0.125 4.215 4.340 0.000 0.000 0.208 83 L C 3.037 179.952 176.870 0.075 0.000 1.077 83 L CA 1.911 56.813 54.840 0.102 0.000 0.747 83 L CB -0.899 41.218 42.059 0.096 0.000 0.896 83 L HN 0.400 nan 8.230 nan 0.000 0.432 84 R N 0.411 120.954 120.500 0.071 0.000 2.091 84 R HA -0.215 4.125 4.340 0.000 0.000 0.238 84 R C 1.809 178.154 176.300 0.075 0.000 1.136 84 R CA 2.207 58.344 56.100 0.062 0.000 0.959 84 R CB -0.259 30.076 30.300 0.057 0.000 0.856 84 R HN 0.300 nan 8.270 nan 0.000 0.437 85 D N 0.219 120.678 120.400 0.097 0.000 2.123 85 D HA -0.184 4.456 4.640 0.000 0.000 0.196 85 D C 1.967 178.333 176.300 0.110 0.000 0.992 85 D CA 1.559 55.633 54.000 0.123 0.000 0.833 85 D CB -0.116 40.790 40.800 0.177 0.000 0.954 85 D HN 0.281 nan 8.370 nan 0.000 0.455 86 M N -0.052 119.604 119.600 0.093 0.000 2.132 86 M HA -0.127 4.354 4.480 0.000 0.000 0.263 86 M C 2.162 178.502 176.300 0.068 0.000 1.065 86 M CA 1.118 56.465 55.300 0.079 0.000 1.122 86 M CB -0.102 32.529 32.600 0.052 0.000 1.365 86 M HN 0.026 nan 8.290 nan 0.000 0.411 87 E N 0.838 121.069 120.200 0.051 0.000 2.110 87 E HA -0.185 4.165 4.350 0.000 0.000 0.193 87 E C 1.882 178.489 176.600 0.012 0.000 0.988 87 E CA 1.032 57.448 56.400 0.026 0.000 0.804 87 E CB 0.007 29.718 29.700 0.018 0.000 0.745 87 E HN 0.493 nan 8.360 nan 0.000 0.458 88 I N 0.746 121.345 120.570 0.049 0.000 2.179 88 I HA -0.294 3.876 4.170 0.000 0.000 0.242 88 I C 2.340 178.535 176.117 0.129 0.000 1.088 88 I CA 0.984 62.339 61.300 0.090 0.000 1.357 88 I CB -0.121 37.959 38.000 0.133 0.000 1.051 88 I HN 0.197 nan 8.210 nan 0.000 0.409 89 I N -0.002 120.629 120.570 0.100 0.000 2.286 89 I HA -0.303 3.867 4.170 0.000 0.000 0.248 89 I C 2.454 178.577 176.117 0.009 0.000 1.115 89 I CA 1.092 62.440 61.300 0.080 0.000 1.392 89 I CB -0.213 37.841 38.000 0.090 0.000 1.065 89 I HN 0.248 nan 8.210 nan 0.000 0.418 90 L N 0.981 122.211 121.223 0.012 0.000 2.056 90 L HA -0.194 4.146 4.340 0.000 0.000 0.207 90 L C 2.631 179.401 176.870 -0.166 0.000 1.078 90 L CA 1.724 56.550 54.840 -0.024 0.000 0.749 90 L CB -0.593 41.496 42.059 0.049 0.000 0.901 90 L HN 0.080 nan 8.230 nan 0.000 0.433 91 R N -1.866 118.493 120.500 -0.234 0.000 2.080 91 R HA -0.235 4.105 4.340 0.000 0.000 0.236 91 R C 2.310 178.051 176.300 -0.932 0.000 1.137 91 R CA 2.165 57.938 56.100 -0.544 0.000 0.943 91 R CB -0.595 29.371 30.300 -0.557 0.000 0.846 91 R HN 0.405 nan 8.270 nan 0.000 0.431 92 Y N -0.249 119.711 120.300 -0.567 0.000 2.293 92 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 92 Y C 2.274 177.975 175.900 -0.333 0.000 1.137 92 Y CA 1.199 59.027 58.100 -0.452 0.000 1.202 92 Y CB -0.163 38.189 38.460 -0.180 0.000 0.990 92 Y HN -0.088 nan 8.280 nan 0.000 0.537 93 V N -0.192 119.599 119.914 -0.205 0.000 2.343 93 V HA -0.320 3.800 4.120 0.000 0.000 0.247 93 V C 2.428 178.380 176.094 -0.237 0.000 1.051 93 V CA 2.448 64.567 62.300 -0.301 0.000 1.036 93 V CB -1.151 30.322 31.823 -0.583 0.000 0.654 93 V HN 0.651 nan 8.190 nan 0.000 0.451 94 T N -3.043 111.372 114.554 -0.231 0.000 2.951 94 T HA -0.180 4.170 4.350 0.000 0.000 0.268 94 T C 1.834 176.541 174.700 0.012 0.000 1.073 94 T CA 1.145 63.182 62.100 -0.106 0.000 1.134 94 T CB -0.429 68.367 68.868 -0.121 0.000 0.884 94 T HN 0.389 nan 8.240 nan 0.000 0.479 95 Y N 2.171 122.400 120.300 -0.118 0.000 2.200 95 Y HA 0.291 4.841 4.550 0.000 0.000 0.290 95 Y C 3.092 178.972 175.900 -0.033 0.000 1.137 95 Y CA -0.111 57.935 58.100 -0.089 0.000 1.163 95 Y CB -1.426 36.963 38.460 -0.119 0.000 0.988 95 Y HN 0.350 nan 8.280 nan 0.000 0.518 96 A N -0.304 122.507 122.820 -0.015 0.000 1.908 96 A HA -0.148 4.172 4.320 0.000 0.000 0.218 96 A C 2.502 179.931 177.584 -0.259 0.000 1.181 96 A CA 2.113 53.950 52.037 -0.332 0.000 0.627 96 A CB -1.167 17.294 19.000 -0.899 0.000 0.818 96 A HN 0.232 nan 8.150 nan 0.000 0.445 97 V N -1.323 118.555 119.914 -0.060 0.000 2.358 97 V HA -0.225 3.895 4.120 0.000 0.000 0.246 97 V C 2.270 178.471 176.094 0.178 0.000 1.047 97 V CA 2.015 64.425 62.300 0.183 0.000 1.035 97 V CB -1.010 30.941 31.823 0.214 0.000 0.658 97 V HN 0.628 nan 8.190 nan 0.000 0.452 98 F N 1.643 121.618 119.950 0.042 0.000 2.095 98 F HA -0.181 4.346 4.527 0.000 0.000 0.298 98 F C 2.210 178.033 175.800 0.037 0.000 1.104 98 F CA 1.782 59.811 58.000 0.048 0.000 1.232 98 F CB -0.322 38.715 39.000 0.062 0.000 0.987 98 F HN 0.077 nan 8.300 nan 0.000 0.475 99 A N -0.435 122.497 122.820 0.187 0.000 2.123 99 A HA 0.304 4.624 4.320 0.000 0.000 0.214 99 A C 1.865 179.442 177.584 -0.012 0.000 1.152 99 A CA 0.828 52.906 52.037 0.067 0.000 0.728 99 A CB -1.300 17.786 19.000 0.143 0.000 0.814 99 A HN 1.049 nan 8.150 nan 0.000 0.464 100 G N -0.921 107.887 108.800 0.014 0.000 2.160 100 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 100 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 100 G C -0.209 174.732 174.900 0.068 0.000 1.008 100 G CA 0.648 45.767 45.100 0.032 0.000 0.724 100 G HN 0.783 nan 8.290 nan 0.000 0.514 101 D N -1.958 118.471 120.400 0.049 0.000 2.859 101 D HA 0.690 5.330 4.640 0.000 0.000 0.223 101 D C 0.774 177.059 176.300 -0.025 0.000 1.218 101 D CA 0.342 54.385 54.000 0.073 0.000 0.850 101 D CB 0.882 41.739 40.800 0.096 0.000 1.656 101 D HN 0.463 nan 8.370 nan 0.000 0.484 102 A N 1.713 124.564 122.820 0.052 0.000 2.238 102 A HA 0.049 4.369 4.320 0.000 0.000 0.208 102 A C 1.868 179.459 177.584 0.011 0.000 1.177 102 A CA 1.110 53.131 52.037 -0.027 0.000 0.804 102 A CB -0.598 18.511 19.000 0.182 0.000 0.823 102 A HN 0.547 nan 8.150 nan 0.000 0.482 103 S N -0.211 115.529 115.700 0.066 0.000 2.359 103 S HA -0.193 4.277 4.470 0.000 0.000 0.224 103 S C 1.796 176.407 174.600 0.019 0.000 1.035 103 S CA 1.413 59.655 58.200 0.070 0.000 1.018 103 S CB -1.168 62.118 63.200 0.143 0.000 0.876 103 S HN 0.561 nan 8.310 nan 0.000 0.448 104 V N 1.422 121.354 119.914 0.030 0.000 2.392 104 V HA -0.092 4.028 4.120 0.000 0.000 0.249 104 V C 2.301 178.441 176.094 0.077 0.000 1.059 104 V CA 1.974 64.317 62.300 0.072 0.000 1.051 104 V CB -0.536 31.373 31.823 0.144 0.000 0.658 104 V HN 0.548 nan 8.190 nan 0.000 0.455 105 L N 0.134 121.379 121.223 0.037 0.000 2.072 105 L HA -0.047 4.293 4.340 0.000 0.000 0.205 105 L C 2.470 179.288 176.870 -0.087 0.000 1.079 105 L CA 2.036 56.862 54.840 -0.023 0.000 0.752 105 L CB -0.865 41.159 42.059 -0.057 0.000 0.906 105 L HN 0.335 nan 8.230 nan 0.000 0.436 106 E N -0.101 120.072 120.200 -0.044 0.000 2.028 106 E HA -0.171 4.179 4.350 0.000 0.000 0.190 106 E C 1.887 178.445 176.600 -0.070 0.000 0.984 106 E CA 1.396 57.771 56.400 -0.041 0.000 0.800 106 E CB -0.348 29.353 29.700 0.002 0.000 0.758 106 E HN 0.536 nan 8.360 nan 0.000 0.448 107 D N 0.651 121.016 120.400 -0.059 0.000 2.092 107 D HA -0.130 4.510 4.640 0.000 0.000 0.193 107 D C 1.931 178.165 176.300 -0.110 0.000 0.994 107 D CA 1.210 55.168 54.000 -0.071 0.000 0.828 107 D CB -0.174 40.589 40.800 -0.063 0.000 0.963 107 D HN 0.121 nan 8.370 nan 0.000 0.450 108 R N -0.918 119.491 120.500 -0.152 0.000 2.300 108 R HA 0.215 4.555 4.340 0.000 0.000 0.199 108 R C 1.555 177.595 176.300 -0.434 0.000 0.920 108 R CA 0.032 55.995 56.100 -0.228 0.000 1.046 108 R CB 0.229 30.444 30.300 -0.141 0.000 0.984 108 R HN 0.225 nan 8.270 nan 0.000 0.493 109 C N -0.299 118.728 119.300 -0.456 0.000 2.756 109 C HA 0.248 4.708 4.460 0.000 0.000 0.318 109 C C 2.206 177.042 174.990 -0.256 0.000 1.888 109 C CA -0.190 58.539 59.018 -0.482 0.000 2.168 109 C CB -0.472 26.884 27.740 -0.639 0.000 1.758 109 C HN 0.328 nan 8.230 nan 0.000 0.722 110 L N 1.966 123.080 121.223 -0.181 0.000 2.131 110 L HA -0.043 4.297 4.340 0.000 0.000 0.210 110 L C 0.753 177.560 176.870 -0.105 0.000 1.092 110 L CA 0.924 55.697 54.840 -0.112 0.000 0.759 110 L CB -1.028 40.996 42.059 -0.059 0.000 0.903 110 L HN 0.487 nan 8.230 nan 0.000 0.435 111 N N 1.029 119.666 118.700 -0.105 0.000 2.386 111 N HA 0.037 4.777 4.740 0.000 0.000 0.273 111 N C 1.012 176.464 175.510 -0.096 0.000 1.331 111 N CA 1.258 54.258 53.050 -0.084 0.000 0.891 111 N CB 0.633 39.073 38.487 -0.078 0.000 1.139 111 N HN 0.393 nan 8.380 nan 0.000 0.487 112 G N 3.111 111.863 108.800 -0.081 0.000 2.268 112 G HA2 -0.337 3.623 3.960 0.000 0.000 0.240 112 G HA3 -0.337 3.623 3.960 0.000 0.000 0.240 112 G C 0.900 175.724 174.900 -0.127 0.000 1.010 112 G CA 0.331 45.378 45.100 -0.087 0.000 0.618 112 G HN 0.547 nan 8.290 nan 0.000 0.516 113 L N 1.413 122.530 121.223 -0.176 0.000 2.010 113 L HA -0.069 4.271 4.340 0.000 0.000 0.219 113 L C 2.756 179.471 176.870 -0.258 0.000 1.077 113 L CA 3.354 58.007 54.840 -0.311 0.000 0.773 113 L CB -0.813 41.077 42.059 -0.281 0.000 0.892 113 L HN 0.535 nan 8.230 nan 0.000 0.436 114 R N -0.871 119.584 120.500 -0.076 0.000 2.103 114 R HA -0.233 4.107 4.340 0.000 0.000 0.242 114 R C 2.059 178.382 176.300 0.039 0.000 1.142 114 R CA 2.066 58.187 56.100 0.035 0.000 0.960 114 R CB -0.070 30.252 30.300 0.037 0.000 0.858 114 R HN 0.468 nan 8.270 nan 0.000 0.439 115 E N -0.966 119.228 120.200 -0.009 0.000 2.076 115 E HA -0.114 4.236 4.350 0.000 0.000 0.190 115 E C 1.928 178.529 176.600 0.001 0.000 0.979 115 E CA 1.688 58.090 56.400 0.003 0.000 0.807 115 E CB -0.202 29.491 29.700 -0.011 0.000 0.761 115 E HN 0.437 nan 8.360 nan 0.000 0.454 116 T N -1.046 113.473 114.554 -0.058 0.000 2.881 116 T HA -0.178 4.172 4.350 0.000 0.000 0.270 116 T C 1.486 176.206 174.700 0.034 0.000 1.068 116 T CA 0.923 62.988 62.100 -0.058 0.000 1.131 116 T CB -0.289 68.494 68.868 -0.143 0.000 0.871 116 T HN 0.062 nan 8.240 nan 0.000 0.479 117 Y N 1.012 121.317 120.300 0.007 0.000 2.184 117 Y HA 0.303 4.853 4.550 0.000 0.000 0.290 117 Y C 2.391 178.299 175.900 0.014 0.000 1.129 117 Y CA -0.196 57.912 58.100 0.013 0.000 1.144 117 Y CB -0.920 37.549 38.460 0.016 0.000 0.995 117 Y HN 0.196 nan 8.280 nan 0.000 0.513 118 L N -0.773 120.563 121.223 0.188 0.000 2.081 118 L HA -0.274 4.066 4.340 0.000 0.000 0.212 118 L C 2.509 179.424 176.870 0.076 0.000 1.080 118 L CA 1.367 56.270 54.840 0.104 0.000 0.754 118 L CB -0.587 41.516 42.059 0.074 0.000 0.893 118 L HN 0.196 nan 8.230 nan 0.000 0.433 119 A N -1.080 121.782 122.820 0.071 0.000 1.968 119 A HA -0.132 4.188 4.320 0.000 0.000 0.217 119 A C 2.051 179.670 177.584 0.058 0.000 1.169 119 A CA 1.074 53.142 52.037 0.050 0.000 0.638 119 A CB -0.364 18.657 19.000 0.035 0.000 0.812 119 A HN 0.269 nan 8.150 nan 0.000 0.446 120 L N -1.425 119.851 121.223 0.087 0.000 2.179 120 L HA 0.174 4.514 4.340 0.000 0.000 0.208 120 L C 1.877 178.788 176.870 0.068 0.000 1.096 120 L CA 1.730 56.623 54.840 0.088 0.000 0.779 120 L CB -0.819 41.327 42.059 0.144 0.000 0.922 120 L HN 0.714 nan 8.230 nan 0.000 0.443 121 G N -1.420 107.420 108.800 0.067 0.000 2.148 121 G HA2 -0.229 3.731 3.960 0.000 0.000 0.203 121 G HA3 -0.229 3.731 3.960 0.000 0.000 0.203 121 G C 0.464 175.374 174.900 0.016 0.000 0.993 121 G CA 0.279 45.402 45.100 0.039 0.000 0.661 121 G HN 0.297 nan 8.290 nan 0.000 0.518 122 T N 2.932 117.492 114.554 0.009 0.000 2.869 122 T HA 0.513 4.863 4.350 0.000 0.000 0.295 122 T C -2.140 172.475 174.700 -0.141 0.000 0.987 122 T CA -0.514 61.522 62.100 -0.106 0.000 1.109 122 T CB 1.686 70.395 68.868 -0.265 0.000 0.932 122 T HN 0.147 nan 8.240 nan 0.000 0.518 123 P HA 0.252 nan 4.420 nan 0.000 0.281 123 P C 1.005 178.218 177.300 -0.144 0.000 1.286 123 P CA -0.312 62.731 63.100 -0.094 0.000 0.772 123 P CB 0.694 32.362 31.700 -0.052 0.000 0.862 124 G N 2.569 111.326 108.800 -0.073 0.000 2.408 124 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 124 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 124 G C 1.372 176.266 174.900 -0.009 0.000 1.150 124 G CA 0.668 45.752 45.100 -0.025 0.000 0.776 124 G HN 0.507 nan 8.290 nan 0.000 0.542 125 S N 1.031 116.728 115.700 -0.006 0.000 2.382 125 S HA -0.096 4.374 4.470 0.000 0.000 0.228 125 S C 2.464 177.059 174.600 -0.008 0.000 1.027 125 S CA 1.497 59.698 58.200 0.002 0.000 0.991 125 S CB -0.360 62.842 63.200 0.003 0.000 0.823 125 S HN 0.249 nan 8.310 nan 0.000 0.469 126 S N 1.483 117.169 115.700 -0.023 0.000 2.368 126 S HA -0.015 4.455 4.470 0.000 0.000 0.224 126 S C 2.008 176.589 174.600 -0.031 0.000 1.029 126 S CA 1.131 59.319 58.200 -0.022 0.000 0.988 126 S CB -0.551 62.640 63.200 -0.015 0.000 0.838 126 S HN 0.396 nan 8.310 nan 0.000 0.462 127 V N 2.053 121.935 119.914 -0.053 0.000 2.343 127 V HA -0.200 3.920 4.120 0.000 0.000 0.247 127 V C 2.624 178.728 176.094 0.017 0.000 1.051 127 V CA 1.667 63.947 62.300 -0.034 0.000 1.036 127 V CB -1.172 30.611 31.823 -0.065 0.000 0.654 127 V HN 0.540 nan 8.190 nan 0.000 0.451 128 A N -0.494 122.341 122.820 0.024 0.000 1.933 128 A HA -0.153 4.167 4.320 0.000 0.000 0.218 128 A C 2.399 179.995 177.584 0.020 0.000 1.175 128 A CA 1.967 54.028 52.037 0.040 0.000 0.628 128 A CB -0.586 18.438 19.000 0.039 0.000 0.814 128 A HN 0.337 nan 8.150 nan 0.000 0.444 129 V N -0.299 119.614 119.914 -0.002 0.000 2.358 129 V HA -0.148 3.972 4.120 0.000 0.000 0.246 129 V C 2.785 178.856 176.094 -0.038 0.000 1.047 129 V CA 1.935 64.222 62.300 -0.021 0.000 1.035 129 V CB -1.174 30.633 31.823 -0.027 0.000 0.658 129 V HN 0.611 nan 8.190 nan 0.000 0.452 130 G N -0.587 108.188 108.800 -0.042 0.000 2.422 130 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 130 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 130 G C 1.670 176.556 174.900 -0.023 0.000 1.146 130 G CA 1.158 46.220 45.100 -0.063 0.000 0.769 130 G HN 0.380 nan 8.290 nan 0.000 0.547 131 V N 1.418 121.349 119.914 0.028 0.000 2.427 131 V HA -0.042 4.078 4.120 0.000 0.000 0.248 131 V C 3.102 179.207 176.094 0.018 0.000 1.051 131 V CA 1.922 64.279 62.300 0.095 0.000 1.048 131 V CB -0.803 31.116 31.823 0.161 0.000 0.666 131 V HN 0.435 nan 8.190 nan 0.000 0.456 132 G N -0.636 108.154 108.800 -0.016 0.000 2.422 132 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 132 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 132 G C 1.689 176.508 174.900 -0.135 0.000 1.146 132 G CA 0.833 45.890 45.100 -0.072 0.000 0.769 132 G HN 0.444 nan 8.290 nan 0.000 0.547 133 K N -0.510 119.824 120.400 -0.110 0.000 2.057 133 K HA 0.127 4.447 4.320 0.000 0.000 0.206 133 K C 2.667 179.171 176.600 -0.160 0.000 1.050 133 K CA 0.923 57.137 56.287 -0.121 0.000 0.935 133 K CB -0.183 32.255 32.500 -0.103 0.000 0.715 133 K HN 0.243 nan 8.250 nan 0.000 0.439 134 M N 0.563 120.067 119.600 -0.160 0.000 2.159 134 M HA -0.215 4.265 4.480 0.000 0.000 0.263 134 M C 2.259 178.279 176.300 -0.466 0.000 1.063 134 M CA 1.539 56.732 55.300 -0.178 0.000 1.110 134 M CB -0.265 32.328 32.600 -0.011 0.000 1.374 134 M HN 0.079 nan 8.290 nan 0.000 0.411 135 K N 0.886 120.827 120.400 -0.764 0.000 2.002 135 K HA -0.188 4.132 4.320 0.000 0.000 0.209 135 K C 1.645 177.940 176.600 -0.509 0.000 1.048 135 K CA 1.690 57.296 56.287 -1.136 0.000 0.930 135 K CB -0.080 31.923 32.500 -0.828 0.000 0.714 135 K HN 0.293 nan 8.250 nan 0.000 0.438 136 E N 0.007 120.024 120.200 -0.304 0.000 2.049 136 E HA -0.260 4.090 4.350 0.000 0.000 0.198 136 E C 2.034 178.547 176.600 -0.145 0.000 1.007 136 E CA 1.507 57.801 56.400 -0.176 0.000 0.809 136 E CB -0.249 29.375 29.700 -0.127 0.000 0.749 136 E HN 0.518 nan 8.360 nan 0.000 0.450 137 A N 1.193 123.926 122.820 -0.145 0.000 1.902 137 A HA -0.139 4.181 4.320 0.000 0.000 0.217 137 A C 2.364 179.902 177.584 -0.076 0.000 1.181 137 A CA 1.827 53.808 52.037 -0.094 0.000 0.623 137 A CB -0.680 18.272 19.000 -0.079 0.000 0.818 137 A HN 0.324 nan 8.150 nan 0.000 0.443 138 A N -0.301 122.452 122.820 -0.111 0.000 1.877 138 A HA -0.048 4.272 4.320 0.000 0.000 0.216 138 A C 2.132 179.714 177.584 -0.004 0.000 1.186 138 A CA 1.605 53.626 52.037 -0.027 0.000 0.620 138 A CB -0.636 18.375 19.000 0.018 0.000 0.822 138 A HN 0.463 nan 8.150 nan 0.000 0.443 139 L N -0.721 120.474 121.223 -0.047 0.000 2.141 139 L HA -0.110 4.230 4.340 0.000 0.000 0.209 139 L C 2.956 179.819 176.870 -0.012 0.000 1.094 139 L CA 0.967 55.799 54.840 -0.014 0.000 0.763 139 L CB -0.422 41.616 42.059 -0.035 0.000 0.908 139 L HN 0.398 nan 8.230 nan 0.000 0.437 140 A N -0.069 122.735 122.820 -0.027 0.000 1.969 140 A HA -0.124 4.196 4.320 0.000 0.000 0.218 140 A C 2.245 179.826 177.584 -0.006 0.000 1.169 140 A CA 1.417 53.442 52.037 -0.019 0.000 0.635 140 A CB -0.526 18.457 19.000 -0.028 0.000 0.810 140 A HN 0.336 nan 8.150 nan 0.000 0.445 141 I N -0.883 119.687 120.570 -0.000 0.000 2.233 141 I HA -0.152 4.018 4.170 0.000 0.000 0.243 141 I C 2.319 178.448 176.117 0.021 0.000 1.093 141 I CA 0.792 62.099 61.300 0.011 0.000 1.380 141 I CB -0.101 37.909 38.000 0.017 0.000 1.067 141 I HN 0.131 nan 8.210 nan 0.000 0.413 142 V N 1.048 120.980 119.914 0.030 0.000 2.407 142 V HA -0.260 3.860 4.120 0.000 0.000 0.248 142 V C 1.776 177.886 176.094 0.027 0.000 1.055 142 V CA 1.712 64.034 62.300 0.038 0.000 1.049 142 V CB -0.740 31.116 31.823 0.054 0.000 0.662 142 V HN 0.464 nan 8.190 nan 0.000 0.455 143 N N -0.166 118.545 118.700 0.018 0.000 2.461 143 N HA -0.025 4.715 4.740 0.000 0.000 0.188 143 N C 0.482 175.998 175.510 0.009 0.000 1.134 143 N CA 0.203 53.260 53.050 0.012 0.000 0.878 143 N CB -0.301 38.189 38.487 0.005 0.000 0.972 143 N HN 0.466 nan 8.380 nan 0.000 0.456 144 D N 1.761 122.167 120.400 0.010 0.000 2.412 144 D HA 0.011 4.651 4.640 0.000 0.000 0.257 144 D C -1.273 175.032 176.300 0.009 0.000 1.217 144 D CA -1.449 52.555 54.000 0.008 0.000 0.897 144 D CB 1.145 41.950 40.800 0.008 0.000 1.132 144 D HN 0.140 nan 8.370 nan 0.000 0.493 145 P HA 0.047 nan 4.420 nan 0.000 0.237 145 P C -0.118 177.187 177.300 0.008 0.000 1.178 145 P CA 0.002 63.106 63.100 0.007 0.000 0.766 145 P CB 0.157 31.860 31.700 0.005 0.000 0.876 146 A N 0.507 123.331 122.820 0.007 0.000 2.440 146 A HA 0.485 4.805 4.320 0.000 0.000 0.251 146 A C 1.420 179.009 177.584 0.009 0.000 1.089 146 A CA 0.390 52.431 52.037 0.007 0.000 0.779 146 A CB -0.950 18.054 19.000 0.006 0.000 1.022 146 A HN 0.283 nan 8.150 nan 0.000 0.492 147 G N 0.602 109.407 108.800 0.009 0.000 2.225 147 G HA2 -0.200 3.760 3.960 0.000 0.000 0.267 147 G HA3 -0.200 3.760 3.960 0.000 0.000 0.267 147 G C -0.099 174.809 174.900 0.012 0.000 1.024 147 G CA 0.938 46.044 45.100 0.010 0.000 0.784 147 G HN 1.415 nan 8.290 nan 0.000 0.507 148 I N -0.777 119.800 120.570 0.012 0.000 2.827 148 I HA 0.446 4.616 4.170 0.000 0.000 0.298 148 I C 0.359 176.483 176.117 0.012 0.000 1.235 148 I CA -0.716 60.592 61.300 0.014 0.000 1.021 148 I CB 1.720 39.730 38.000 0.016 0.000 1.259 148 I HN -0.000 nan 8.210 nan 0.000 0.427 149 T N 7.600 122.161 114.554 0.012 0.000 2.871 149 T HA 0.159 4.509 4.350 0.000 0.000 0.296 149 T C -2.299 172.407 174.700 0.010 0.000 0.998 149 T CA -0.254 61.852 62.100 0.011 0.000 1.162 149 T CB -0.208 68.667 68.868 0.011 0.000 0.947 149 T HN 0.338 nan 8.240 nan 0.000 0.536 150 P HA 0.514 nan 4.420 nan 0.000 0.271 150 P C -0.005 177.300 177.300 0.008 0.000 1.216 150 P CA -0.237 62.867 63.100 0.008 0.000 0.776 150 P CB 1.056 32.760 31.700 0.006 0.000 0.881 151 G N 0.793 109.597 108.800 0.008 0.000 2.349 151 G HA2 0.275 4.235 3.960 0.000 0.000 0.294 151 G HA3 0.275 4.235 3.960 0.000 0.000 0.294 151 G C -2.024 172.880 174.900 0.007 0.000 1.380 151 G CA -0.562 44.542 45.100 0.007 0.000 0.811 151 G HN 0.494 nan 8.290 nan 0.000 0.519 152 D N -0.780 119.623 120.400 0.006 0.000 2.280 152 D HA 0.502 5.142 4.640 0.000 0.000 0.243 152 D C 0.539 176.842 176.300 0.006 0.000 1.129 152 D CA -0.359 53.644 54.000 0.005 0.000 0.848 152 D CB 1.027 41.828 40.800 0.002 0.000 1.107 152 D HN 0.333 nan 8.370 nan 0.000 0.471 153 C N 2.696 122.001 119.300 0.008 0.000 3.115 153 C HA 0.091 4.551 4.460 0.000 0.000 0.277 153 C C 2.212 177.207 174.990 0.008 0.000 1.460 153 C CA 0.132 59.157 59.018 0.011 0.000 1.789 153 C CB -1.384 26.367 27.740 0.017 0.000 2.674 153 C HN 0.739 nan 8.230 nan 0.000 0.582 154 S N 2.110 117.812 115.700 0.003 0.000 2.359 154 S HA -0.168 4.302 4.470 0.000 0.000 0.224 154 S C 2.067 176.664 174.600 -0.004 0.000 1.035 154 S CA 1.570 59.770 58.200 -0.001 0.000 1.018 154 S CB -0.463 62.735 63.200 -0.003 0.000 0.876 154 S HN 0.629 nan 8.310 nan 0.000 0.448 155 A N 2.040 124.856 122.820 -0.006 0.000 1.883 155 A HA 0.018 4.338 4.320 0.000 0.000 0.217 155 A C 2.275 179.850 177.584 -0.015 0.000 1.186 155 A CA 1.705 53.734 52.037 -0.013 0.000 0.624 155 A CB -1.047 17.945 19.000 -0.013 0.000 0.822 155 A HN 0.492 nan 8.150 nan 0.000 0.444 156 L N -0.153 121.069 121.223 -0.002 0.000 2.012 156 L HA -0.137 4.203 4.340 0.000 0.000 0.210 156 L C 2.800 179.677 176.870 0.012 0.000 1.073 156 L CA 2.220 57.066 54.840 0.010 0.000 0.748 156 L CB -1.080 40.995 42.059 0.026 0.000 0.891 156 L HN 0.399 nan 8.230 nan 0.000 0.431 157 A N -1.623 121.206 122.820 0.015 0.000 1.917 157 A HA -0.257 4.063 4.320 0.000 0.000 0.219 157 A C 2.404 179.991 177.584 0.006 0.000 1.182 157 A CA 2.327 54.376 52.037 0.021 0.000 0.633 157 A CB -1.007 18.001 19.000 0.013 0.000 0.819 157 A HN 0.548 nan 8.150 nan 0.000 0.448 158 S N -0.951 114.738 115.700 -0.018 0.000 2.383 158 S HA -0.148 4.322 4.470 0.000 0.000 0.227 158 S C 1.927 176.471 174.600 -0.092 0.000 1.026 158 S CA 1.223 59.399 58.200 -0.040 0.000 0.981 158 S CB -0.252 62.923 63.200 -0.041 0.000 0.818 158 S HN 0.752 nan 8.310 nan 0.000 0.472 159 E N 1.068 121.196 120.200 -0.120 0.000 2.077 159 E HA -0.147 4.203 4.350 0.000 0.000 0.193 159 E C 1.917 178.264 176.600 -0.421 0.000 0.989 159 E CA 1.088 57.324 56.400 -0.275 0.000 0.800 159 E CB -0.176 29.419 29.700 -0.174 0.000 0.746 159 E HN 0.484 nan 8.360 nan 0.000 0.452 160 I N 1.056 121.557 120.570 -0.116 0.000 2.142 160 I HA -0.273 3.897 4.170 0.000 0.000 0.240 160 I C 2.694 178.901 176.117 0.149 0.000 1.078 160 I CA 1.077 62.420 61.300 0.072 0.000 1.343 160 I CB -0.507 37.617 38.000 0.206 0.000 1.046 160 I HN 0.173 nan 8.210 nan 0.000 0.405 161 A N 1.156 124.054 122.820 0.130 0.000 1.958 161 A HA -0.218 4.102 4.320 0.000 0.000 0.221 161 A C 2.421 180.070 177.584 0.108 0.000 1.178 161 A CA 2.201 54.332 52.037 0.158 0.000 0.642 161 A CB -1.591 17.438 19.000 0.047 0.000 0.816 161 A HN 0.517 nan 8.150 nan 0.000 0.453 162 G N -1.404 107.357 108.800 -0.066 0.000 2.459 162 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 162 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 162 G C 1.422 176.291 174.900 -0.051 0.000 1.183 162 G CA 1.304 46.328 45.100 -0.126 0.000 0.776 162 G HN 0.531 nan 8.290 nan 0.000 0.552 163 Y N 0.017 120.342 120.300 0.041 0.000 2.181 163 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 163 Y C 2.560 178.436 175.900 -0.040 0.000 1.146 163 Y CA 0.312 58.391 58.100 -0.034 0.000 1.164 163 Y CB -1.055 37.333 38.460 -0.121 0.000 0.982 163 Y HN 0.166 nan 8.280 nan 0.000 0.515 164 F N 0.614 120.660 119.950 0.161 0.000 2.126 164 F HA -0.215 4.312 4.527 0.000 0.000 0.299 164 F C 2.092 177.933 175.800 0.068 0.000 1.096 164 F CA 1.723 59.781 58.000 0.097 0.000 1.255 164 F CB -0.557 38.480 39.000 0.060 0.000 0.997 164 F HN 0.040 nan 8.300 nan 0.000 0.479 165 D N -0.612 119.932 120.400 0.239 0.000 2.178 165 D HA -0.129 4.511 4.640 0.000 0.000 0.202 165 D C 2.347 178.714 176.300 0.111 0.000 0.974 165 D CA 0.837 54.920 54.000 0.138 0.000 0.841 165 D CB -0.341 40.511 40.800 0.086 0.000 0.953 165 D HN 0.158 nan 8.370 nan 0.000 0.478 166 R N 0.508 121.077 120.500 0.115 0.000 2.073 166 R HA -0.086 4.254 4.340 0.000 0.000 0.234 166 R C 2.187 178.539 176.300 0.087 0.000 1.134 166 R CA 1.485 57.643 56.100 0.098 0.000 0.952 166 R CB -0.189 30.187 30.300 0.127 0.000 0.850 166 R HN 0.113 nan 8.270 nan 0.000 0.433 167 A N 0.384 123.262 122.820 0.098 0.000 1.877 167 A HA -0.124 4.196 4.320 0.000 0.000 0.216 167 A C 2.318 179.963 177.584 0.101 0.000 1.186 167 A CA 1.749 53.837 52.037 0.086 0.000 0.620 167 A CB -0.928 18.125 19.000 0.088 0.000 0.822 167 A HN 0.479 nan 8.150 nan 0.000 0.443 168 A N -0.235 122.657 122.820 0.120 0.000 1.933 168 A HA 0.137 4.457 4.320 0.000 0.000 0.218 168 A C 2.484 180.115 177.584 0.079 0.000 1.175 168 A CA 2.183 54.281 52.037 0.102 0.000 0.628 168 A CB -0.953 18.104 19.000 0.096 0.000 0.814 168 A HN 1.056 nan 8.150 nan 0.000 0.444 169 A N -0.163 122.700 122.820 0.071 0.000 1.898 169 A HA 0.220 4.540 4.320 0.000 0.000 0.216 169 A C 2.449 180.066 177.584 0.055 0.000 1.181 169 A CA 1.796 53.867 52.037 0.056 0.000 0.620 169 A CB -1.020 18.010 19.000 0.050 0.000 0.819 169 A HN 1.145 nan 8.150 nan 0.000 0.442 170 A N -0.417 122.437 122.820 0.056 0.000 2.131 170 A HA 0.055 4.375 4.320 0.000 0.000 0.220 170 A C 1.988 179.608 177.584 0.060 0.000 1.158 170 A CA 2.257 54.322 52.037 0.045 0.000 0.665 170 A CB -0.689 18.329 19.000 0.030 0.000 0.795 170 A HN 1.293 nan 8.150 nan 0.000 0.460 171 V N -3.727 116.242 119.914 0.091 0.000 3.473 171 V HA 0.186 4.306 4.120 0.000 0.000 0.253 171 V C 1.131 177.292 176.094 0.111 0.000 1.340 171 V CA 0.731 63.116 62.300 0.141 0.000 1.103 171 V CB -0.752 31.215 31.823 0.241 0.000 0.881 171 V HN 0.556 nan 8.190 nan 0.000 0.451 172 S N 0.000 115.747 115.700 0.079 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.233 58.200 0.055 0.000 1.107 172 S CB 0.000 63.227 63.200 0.045 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517