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 1jy7_1_X DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.159 176.094 0.109 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.844 31.823 0.034 0.000 1.184 2 H N -0.617 118.437 119.070 -0.026 0.000 1.858 2 H HA 0.276 4.832 4.556 -0.000 0.000 0.121 2 H C 0.162 175.471 175.328 -0.032 0.000 0.978 2 H CA 0.019 56.052 56.048 -0.025 0.000 0.457 2 H CB -0.046 29.703 29.762 -0.022 0.000 0.362 2 H HN 0.304 nan 8.280 nan 0.000 0.254 3 L N 4.333 125.571 121.223 0.026 0.000 2.667 3 L HA -0.007 4.333 4.340 0.000 0.000 0.278 3 L C 0.644 177.493 176.870 -0.036 0.000 1.217 3 L CA 1.165 55.965 54.840 -0.066 0.000 0.935 3 L CB 0.358 42.371 42.059 -0.077 0.000 1.193 3 L HN 0.365 nan 8.230 nan 0.000 0.493 4 T N 1.027 115.541 114.554 -0.066 0.000 2.913 4 T HA 0.266 4.616 4.350 0.000 0.000 0.287 4 T C -1.643 173.032 174.700 -0.041 0.000 1.008 4 T CA -1.930 60.150 62.100 -0.034 0.000 1.067 4 T CB 1.585 70.429 68.868 -0.040 0.000 0.996 4 T HN 0.307 nan 8.240 nan 0.000 0.513 5 P HA -0.374 nan 4.420 nan 0.000 0.223 5 P C 1.827 179.107 177.300 -0.033 0.000 1.073 5 P CA 2.176 65.261 63.100 -0.025 0.000 1.008 5 P CB 0.018 31.708 31.700 -0.016 0.000 0.760 6 E N 0.232 120.410 120.200 -0.035 0.000 2.051 6 E HA -0.234 4.116 4.350 0.000 0.000 0.192 6 E C 1.863 178.430 176.600 -0.055 0.000 0.991 6 E CA 1.666 58.043 56.400 -0.038 0.000 0.799 6 E CB -1.294 28.385 29.700 -0.035 0.000 0.748 6 E HN 0.393 nan 8.360 nan 0.000 0.449 7 E N 1.097 121.252 120.200 -0.075 0.000 2.033 7 E HA -0.229 4.121 4.350 0.000 0.000 0.199 7 E C 2.108 178.638 176.600 -0.117 0.000 1.011 7 E CA 1.789 58.123 56.400 -0.109 0.000 0.815 7 E CB -0.158 29.463 29.700 -0.132 0.000 0.755 7 E HN 0.083 nan 8.360 nan 0.000 0.451 8 K N 0.936 121.280 120.400 -0.094 0.000 2.052 8 K HA -0.254 4.066 4.320 0.000 0.000 0.215 8 K C 2.222 178.778 176.600 -0.074 0.000 1.053 8 K CA 2.369 58.606 56.287 -0.084 0.000 0.934 8 K CB -0.490 31.979 32.500 -0.053 0.000 0.717 8 K HN 0.193 nan 8.250 nan 0.000 0.450 9 S N -0.596 115.075 115.700 -0.049 0.000 2.362 9 S HA 0.026 4.496 4.470 0.000 0.000 0.221 9 S C 2.234 176.826 174.600 -0.014 0.000 1.032 9 S CA 0.833 59.018 58.200 -0.024 0.000 0.973 9 S CB -0.730 62.462 63.200 -0.013 0.000 0.849 9 S HN 0.376 nan 8.310 nan 0.000 0.465 10 A N 1.916 124.719 122.820 -0.029 0.000 1.903 10 A HA -0.058 4.262 4.320 0.000 0.000 0.219 10 A C 2.440 180.031 177.584 0.013 0.000 1.191 10 A CA 2.117 54.149 52.037 -0.007 0.000 0.638 10 A CB -1.452 17.528 19.000 -0.034 0.000 0.823 10 A HN 0.486 nan 8.150 nan 0.000 0.451 11 V N 0.519 120.363 119.914 -0.117 0.000 2.255 11 V HA -0.278 3.842 4.120 0.000 0.000 0.247 11 V C 2.964 179.072 176.094 0.024 0.000 1.051 11 V CA 2.597 64.724 62.300 -0.289 0.000 1.018 11 V CB -1.557 29.935 31.823 -0.552 0.000 0.641 11 V HN 0.842 nan 8.190 nan 0.000 0.445 12 T N -1.099 113.471 114.554 0.027 0.000 2.915 12 T HA -0.078 4.272 4.350 0.000 0.000 0.269 12 T C 1.926 176.759 174.700 0.220 0.000 1.071 12 T CA 1.236 63.422 62.100 0.145 0.000 1.132 12 T CB -0.463 68.445 68.868 0.067 0.000 0.878 12 T HN 0.485 nan 8.240 nan 0.000 0.479 13 A N 2.192 125.106 122.820 0.157 0.000 1.859 13 A HA 0.028 4.348 4.320 0.000 0.000 0.217 13 A C 2.442 180.143 177.584 0.196 0.000 1.198 13 A CA 1.612 53.731 52.037 0.137 0.000 0.629 13 A CB -1.075 17.977 19.000 0.088 0.000 0.830 13 A HN 0.509 nan 8.150 nan 0.000 0.446 14 L N -2.241 119.169 121.223 0.312 0.000 1.994 14 L HA -0.219 4.121 4.340 0.000 0.000 0.208 14 L C 2.616 179.792 176.870 0.511 0.000 1.071 14 L CA 1.529 56.615 54.840 0.410 0.000 0.745 14 L CB -0.620 41.883 42.059 0.740 0.000 0.892 14 L HN 0.732 nan 8.230 nan 0.000 0.431 15 W N 1.063 122.579 121.300 0.359 0.000 2.285 15 W HA -0.259 4.401 4.660 -0.000 0.000 0.290 15 W C 1.912 178.547 176.519 0.194 0.000 1.217 15 W CA 1.416 58.930 57.345 0.282 0.000 1.207 15 W CB -0.164 29.443 29.460 0.245 0.000 1.136 15 W HN 0.276 nan 8.180 nan 0.000 0.546 16 G N 0.039 108.968 108.800 0.215 0.000 2.430 16 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 16 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 16 G C 1.334 176.245 174.900 0.020 0.000 1.146 16 G CA 0.421 45.569 45.100 0.080 0.000 0.793 16 G HN 0.222 nan 8.290 nan 0.000 0.537 17 K N 0.447 120.877 120.400 0.050 0.000 2.522 17 K HA 0.197 4.517 4.320 0.000 0.000 0.194 17 K C -0.197 176.493 176.600 0.149 0.000 1.026 17 K CA -0.247 56.051 56.287 0.019 0.000 1.119 17 K CB 0.784 33.193 32.500 -0.152 0.000 0.856 17 K HN 0.111 nan 8.250 nan 0.000 0.513 18 V N 3.062 123.020 119.914 0.074 0.000 2.389 18 V HA -0.010 4.110 4.120 0.000 0.000 0.264 18 V C 0.395 176.407 176.094 -0.137 0.000 1.049 18 V CA -0.819 61.444 62.300 -0.062 0.000 0.932 18 V CB 0.467 31.973 31.823 -0.529 0.000 1.011 18 V HN 0.306 nan 8.190 nan 0.000 0.475 19 N N 4.558 123.230 118.700 -0.046 0.000 2.412 19 N HA -0.045 4.695 4.740 0.000 0.000 0.279 19 N C 1.047 176.494 175.510 -0.105 0.000 1.287 19 N CA 0.372 53.390 53.050 -0.052 0.000 0.948 19 N CB 1.407 39.891 38.487 -0.005 0.000 1.255 19 N HN 0.540 nan 8.380 nan 0.000 0.485 20 V N 3.301 123.141 119.914 -0.124 0.000 2.568 20 V HA -0.169 3.951 4.120 0.000 0.000 0.253 20 V C 0.868 176.921 176.094 -0.069 0.000 1.072 20 V CA 1.810 64.038 62.300 -0.122 0.000 1.084 20 V CB -0.127 31.641 31.823 -0.091 0.000 0.676 20 V HN 0.586 nan 8.190 nan 0.000 0.469 21 D N -0.741 119.630 120.400 -0.048 0.000 2.325 21 D HA 0.058 4.698 4.640 0.000 0.000 0.225 21 D C 1.427 177.713 176.300 -0.024 0.000 1.096 21 D CA 0.196 54.179 54.000 -0.029 0.000 0.844 21 D CB 0.559 41.345 40.800 -0.023 0.000 0.925 21 D HN 0.587 nan 8.370 nan 0.000 0.513 22 E N -0.190 119.993 120.200 -0.028 0.000 2.870 22 E HA 0.029 4.379 4.350 0.000 0.000 0.185 22 E C 2.364 178.949 176.600 -0.026 0.000 1.084 22 E CA 0.107 56.506 56.400 -0.002 0.000 1.246 22 E CB -0.072 29.657 29.700 0.047 0.000 1.382 22 E HN -0.054 nan 8.360 nan 0.000 0.492 23 V N 2.069 121.936 119.914 -0.079 0.000 2.278 23 V HA -0.274 3.846 4.120 0.000 0.000 0.251 23 V C 2.415 178.441 176.094 -0.113 0.000 1.062 23 V CA 2.425 64.623 62.300 -0.169 0.000 1.038 23 V CB -1.348 30.312 31.823 -0.272 0.000 0.646 23 V HN 0.399 nan 8.190 nan 0.000 0.447 24 G N -0.071 108.688 108.800 -0.069 0.000 2.459 24 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 24 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 24 G C 1.598 176.495 174.900 -0.006 0.000 1.183 24 G CA 1.046 46.136 45.100 -0.016 0.000 0.776 24 G HN 0.627 nan 8.290 nan 0.000 0.552 25 G N -0.013 108.781 108.800 -0.010 0.000 2.421 25 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 25 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 25 G C 1.540 176.432 174.900 -0.012 0.000 1.143 25 G CA 1.065 46.164 45.100 -0.000 0.000 0.784 25 G HN 0.535 nan 8.290 nan 0.000 0.541 26 E N 0.293 120.476 120.200 -0.028 0.000 2.106 26 E HA 0.023 4.373 4.350 0.000 0.000 0.192 26 E C 2.711 179.277 176.600 -0.057 0.000 0.984 26 E CA 0.841 57.220 56.400 -0.036 0.000 0.806 26 E CB -0.135 29.544 29.700 -0.035 0.000 0.750 26 E HN 0.345 nan 8.360 nan 0.000 0.458 27 A N 1.504 124.283 122.820 -0.069 0.000 1.872 27 A HA -0.110 4.211 4.320 0.000 0.000 0.214 27 A C 2.165 179.736 177.584 -0.021 0.000 1.187 27 A CA 0.775 52.773 52.037 -0.065 0.000 0.614 27 A CB -0.611 18.340 19.000 -0.082 0.000 0.826 27 A HN 0.405 nan 8.150 nan 0.000 0.442 28 L N -0.064 121.161 121.223 0.003 0.000 2.131 28 L HA -0.108 4.232 4.340 0.000 0.000 0.210 28 L C 2.209 179.059 176.870 -0.033 0.000 1.092 28 L CA 2.188 57.036 54.840 0.012 0.000 0.759 28 L CB -1.423 40.665 42.059 0.048 0.000 0.903 28 L HN 0.408 nan 8.230 nan 0.000 0.435 29 G N -0.246 108.534 108.800 -0.032 0.000 2.424 29 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 29 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 29 G C 1.619 176.482 174.900 -0.061 0.000 1.202 29 G CA 0.224 45.298 45.100 -0.043 0.000 0.793 29 G HN 0.301 nan 8.290 nan 0.000 0.534 30 R N -0.242 120.217 120.500 -0.069 0.000 2.117 30 R HA -0.080 4.260 4.340 0.000 0.000 0.243 30 R C 2.495 178.719 176.300 -0.127 0.000 1.143 30 R CA 1.215 57.253 56.100 -0.104 0.000 0.968 30 R CB -0.684 29.549 30.300 -0.111 0.000 0.863 30 R HN 0.399 nan 8.270 nan 0.000 0.444 31 L N 1.285 122.468 121.223 -0.067 0.000 2.012 31 L HA -0.156 4.184 4.340 0.000 0.000 0.210 31 L C 2.066 178.893 176.870 -0.072 0.000 1.073 31 L CA 1.656 56.486 54.840 -0.016 0.000 0.748 31 L CB -0.336 41.762 42.059 0.065 0.000 0.891 31 L HN 0.102 nan 8.230 nan 0.000 0.431 32 L N -1.777 119.405 121.223 -0.068 0.000 2.201 32 L HA -0.149 4.191 4.340 0.000 0.000 0.212 32 L C 2.278 179.085 176.870 -0.105 0.000 1.105 32 L CA 0.602 55.403 54.840 -0.064 0.000 0.775 32 L CB -0.533 41.499 42.059 -0.045 0.000 0.913 32 L HN 0.160 nan 8.230 nan 0.000 0.440 33 V N -1.136 118.699 119.914 -0.133 0.000 2.379 33 V HA -0.141 3.980 4.120 0.000 0.000 0.243 33 V C 2.289 178.244 176.094 -0.231 0.000 1.035 33 V CA 1.068 63.282 62.300 -0.145 0.000 1.035 33 V CB 0.196 31.945 31.823 -0.123 0.000 0.673 33 V HN 0.141 nan 8.190 nan 0.000 0.457 34 V N -1.316 118.376 119.914 -0.370 0.000 2.548 34 V HA -0.111 4.009 4.120 0.000 0.000 0.249 34 V C 0.701 176.307 176.094 -0.813 0.000 1.055 34 V CA 1.283 63.212 62.300 -0.618 0.000 1.065 34 V CB -0.581 30.720 31.823 -0.870 0.000 0.681 34 V HN 0.603 nan 8.190 nan 0.000 0.462 35 Y N -0.941 119.141 120.300 -0.363 0.000 2.837 35 Y HA 0.408 4.958 4.550 0.000 0.000 0.356 35 Y C -1.758 173.666 175.900 -0.794 0.000 1.035 35 Y CA -3.389 54.218 58.100 -0.821 0.000 1.165 35 Y CB 0.312 38.153 38.460 -1.032 0.000 1.147 35 Y HN 0.136 nan 8.280 nan 0.000 0.628 36 P HA -0.249 nan 4.420 nan 0.000 0.218 36 P C 1.349 178.645 177.300 -0.007 0.000 1.154 36 P CA 2.328 65.367 63.100 -0.102 0.000 0.872 36 P CB -0.066 31.652 31.700 0.030 0.000 0.790 37 W N -0.151 121.237 121.300 0.146 0.000 2.480 37 W HA -0.089 4.571 4.660 -0.000 0.000 0.257 37 W C 1.338 177.983 176.519 0.209 0.000 1.235 37 W CA 1.488 58.913 57.345 0.135 0.000 1.218 37 W CB -2.443 27.085 29.460 0.112 0.000 1.131 37 W HN -0.018 nan 8.180 nan 0.000 0.606 38 T N -2.419 112.137 114.554 0.003 0.000 3.113 38 T HA -0.006 4.344 4.350 0.000 0.000 0.256 38 T C 1.510 176.450 174.700 0.400 0.000 1.131 38 T CA 0.948 63.212 62.100 0.273 0.000 1.074 38 T CB -0.309 68.613 68.868 0.090 0.000 0.944 38 T HN 0.446 nan 8.240 nan 0.000 0.516 39 Q N 0.716 120.660 119.800 0.240 0.000 2.230 39 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 39 Q C 2.469 178.570 176.000 0.168 0.000 0.963 39 Q CA 0.774 56.716 55.803 0.233 0.000 0.866 39 Q CB -0.218 28.596 28.738 0.126 0.000 0.931 39 Q HN 0.574 nan 8.270 nan 0.000 0.452 40 R N 0.397 120.948 120.500 0.084 0.000 2.154 40 R HA -0.200 4.140 4.340 0.000 0.000 0.248 40 R C 1.391 177.527 176.300 -0.274 0.000 1.155 40 R CA 1.556 57.583 56.100 -0.122 0.000 0.979 40 R CB -0.201 29.953 30.300 -0.243 0.000 0.869 40 R HN 0.207 nan 8.270 nan 0.000 0.452 41 F N -0.753 119.099 119.950 -0.163 0.000 2.456 41 F HA 0.047 4.574 4.527 0.000 0.000 0.298 41 F C 0.535 175.896 175.800 -0.731 0.000 1.104 41 F CA 0.545 58.262 58.000 -0.472 0.000 1.435 41 F CB 0.232 38.816 39.000 -0.694 0.000 1.078 41 F HN -0.090 nan 8.300 nan 0.000 0.546 42 F N -0.104 119.803 119.950 -0.072 0.000 2.664 42 F HA 0.270 4.797 4.527 0.000 0.000 0.322 42 F C 1.163 176.852 175.800 -0.186 0.000 1.324 42 F CA -0.694 57.103 58.000 -0.338 0.000 1.154 42 F CB -0.408 38.220 39.000 -0.619 0.000 1.236 42 F HN -0.071 nan 8.300 nan 0.000 0.532 43 E N 0.407 120.613 120.200 0.009 0.000 2.047 43 E HA -0.169 4.181 4.350 0.000 0.000 0.191 43 E C 2.190 178.857 176.600 0.111 0.000 0.987 43 E CA 1.660 58.091 56.400 0.051 0.000 0.799 43 E CB -0.044 29.663 29.700 0.012 0.000 0.752 43 E HN 0.495 nan 8.360 nan 0.000 0.449 44 S N 0.772 116.545 115.700 0.120 0.000 2.462 44 S HA -0.169 4.301 4.470 0.000 0.000 0.243 44 S C 1.692 176.523 174.600 0.384 0.000 1.003 44 S CA 0.929 59.255 58.200 0.210 0.000 0.970 44 S CB -0.761 62.562 63.200 0.205 0.000 0.762 44 S HN 0.254 nan 8.310 nan 0.000 0.510 45 F N 2.377 122.387 119.950 0.099 0.000 2.604 45 F HA 0.240 4.767 4.527 0.000 0.000 0.298 45 F C 2.110 177.938 175.800 0.048 0.000 1.131 45 F CA -0.039 58.004 58.000 0.071 0.000 1.457 45 F CB -0.171 38.869 39.000 0.067 0.000 1.095 45 F HN 0.603 nan 8.300 nan 0.000 0.574 46 G N 0.377 109.317 108.800 0.233 0.000 2.709 46 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 46 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 46 G C -1.115 173.850 174.900 0.108 0.000 1.215 46 G CA -0.319 44.861 45.100 0.133 0.000 1.003 46 G HN 0.119 nan 8.290 nan 0.000 0.584 47 D N 1.434 121.881 120.400 0.079 0.000 2.325 47 D HA 0.567 5.207 4.640 0.000 0.000 0.251 47 D C 0.811 177.149 176.300 0.063 0.000 1.196 47 D CA 0.001 54.037 54.000 0.060 0.000 0.866 47 D CB 0.476 41.300 40.800 0.040 0.000 1.101 47 D HN 0.448 nan 8.370 nan 0.000 0.476 48 L N 3.308 124.566 121.223 0.060 0.000 3.393 48 L HA 0.128 4.468 4.340 0.000 0.000 0.319 48 L C 1.545 178.435 176.870 0.034 0.000 1.309 48 L CA -0.244 54.627 54.840 0.052 0.000 0.962 48 L CB 0.507 42.608 42.059 0.071 0.000 1.391 48 L HN 0.282 nan 8.230 nan 0.000 0.607 49 S N 0.148 115.865 115.700 0.029 0.000 2.335 49 S HA -0.038 4.432 4.470 0.000 0.000 0.217 49 S C 1.151 175.757 174.600 0.011 0.000 1.032 49 S CA 1.589 59.802 58.200 0.021 0.000 0.985 49 S CB 0.118 63.330 63.200 0.020 0.000 0.896 49 S HN 0.544 nan 8.310 nan 0.000 0.445 50 T N -0.208 114.351 114.554 0.007 0.000 2.907 50 T HA 0.480 4.830 4.350 0.000 0.000 0.284 50 T C -1.802 172.895 174.700 -0.006 0.000 1.004 50 T CA -1.767 60.333 62.100 -0.000 0.000 1.063 50 T CB 1.406 70.274 68.868 -0.000 0.000 0.992 50 T HN 0.096 nan 8.240 nan 0.000 0.483 51 P HA -0.127 nan 4.420 nan 0.000 0.218 51 P C 0.752 178.041 177.300 -0.017 0.000 1.146 51 P CA 1.153 64.238 63.100 -0.024 0.000 0.813 51 P CB 0.172 31.852 31.700 -0.033 0.000 0.778 52 D N -0.031 120.362 120.400 -0.011 0.000 2.162 52 D HA -0.033 4.607 4.640 0.000 0.000 0.203 52 D C 2.133 178.432 176.300 -0.003 0.000 0.967 52 D CA 1.158 55.153 54.000 -0.008 0.000 0.840 52 D CB -0.302 40.494 40.800 -0.006 0.000 0.972 52 D HN 0.120 nan 8.370 nan 0.000 0.482 53 A N 1.156 123.977 122.820 0.001 0.000 1.902 53 A HA -0.137 4.183 4.320 0.000 0.000 0.217 53 A C 2.552 180.143 177.584 0.012 0.000 1.181 53 A CA 1.171 53.213 52.037 0.008 0.000 0.623 53 A CB -0.721 18.287 19.000 0.014 0.000 0.818 53 A HN 0.112 nan 8.150 nan 0.000 0.443 54 V N -0.074 119.844 119.914 0.008 0.000 2.237 54 V HA -0.277 3.843 4.120 0.000 0.000 0.245 54 V C 2.586 178.681 176.094 0.002 0.000 1.046 54 V CA 1.984 64.289 62.300 0.009 0.000 1.007 54 V CB -0.740 31.079 31.823 -0.007 0.000 0.638 54 V HN 0.500 nan 8.190 nan 0.000 0.445 55 M N 0.609 120.205 119.600 -0.007 0.000 2.358 55 M HA -0.017 4.463 4.480 0.000 0.000 0.264 55 M C 1.664 177.960 176.300 -0.007 0.000 1.064 55 M CA 1.517 56.812 55.300 -0.008 0.000 1.093 55 M CB -1.376 31.218 32.600 -0.010 0.000 1.401 55 M HN 0.456 nan 8.290 nan 0.000 0.440 56 G N 0.685 109.482 108.800 -0.005 0.000 4.125 56 G HA2 0.065 4.025 3.960 0.000 0.000 0.301 56 G HA3 0.065 4.025 3.960 0.000 0.000 0.301 56 G C -0.122 174.772 174.900 -0.010 0.000 1.273 56 G CA -0.305 44.791 45.100 -0.007 0.000 1.095 56 G HN 0.289 nan 8.290 nan 0.000 0.582 57 N N 0.729 119.422 118.700 -0.012 0.000 2.443 57 N HA 0.303 5.043 4.740 0.000 0.000 0.269 57 N C -1.958 173.518 175.510 -0.056 0.000 0.985 57 N CA -1.755 51.281 53.050 -0.024 0.000 0.921 57 N CB 2.989 41.476 38.487 0.000 0.000 1.195 57 N HN -0.192 nan 8.380 nan 0.000 0.492 58 P HA -0.118 nan 4.420 nan 0.000 0.216 58 P C 0.873 178.088 177.300 -0.142 0.000 1.153 58 P CA 1.550 64.600 63.100 -0.083 0.000 0.858 58 P CB 0.498 32.156 31.700 -0.070 0.000 0.789 59 K N -0.755 119.494 120.400 -0.251 0.000 2.057 59 K HA -0.069 4.251 4.320 0.000 0.000 0.206 59 K C 2.007 178.287 176.600 -0.534 0.000 1.050 59 K CA 1.067 57.046 56.287 -0.514 0.000 0.935 59 K CB -0.890 31.084 32.500 -0.877 0.000 0.715 59 K HN -0.006 nan 8.250 nan 0.000 0.439 60 V N 2.919 122.654 119.914 -0.299 0.000 2.220 60 V HA -0.314 3.806 4.120 0.000 0.000 0.246 60 V C 2.269 178.384 176.094 0.036 0.000 1.049 60 V CA 2.216 64.520 62.300 0.007 0.000 1.003 60 V CB -0.494 31.361 31.823 0.054 0.000 0.634 60 V HN 0.437 nan 8.190 nan 0.000 0.444 61 K N 0.911 121.306 120.400 -0.010 0.000 2.362 61 K HA 0.020 4.340 4.320 0.000 0.000 0.200 61 K C 1.974 178.576 176.600 0.003 0.000 1.046 61 K CA 1.413 57.701 56.287 0.002 0.000 0.952 61 K CB -0.357 32.136 32.500 -0.012 0.000 0.753 61 K HN 0.382 nan 8.250 nan 0.000 0.466 62 A N 1.411 124.221 122.820 -0.017 0.000 1.930 62 A HA -0.141 4.179 4.320 0.000 0.000 0.215 62 A C 1.999 179.614 177.584 0.053 0.000 1.176 62 A CA 1.432 53.465 52.037 -0.006 0.000 0.632 62 A CB -0.673 18.299 19.000 -0.046 0.000 0.819 62 A HN 0.552 nan 8.150 nan 0.000 0.445 63 H N -0.511 118.561 119.070 0.004 0.000 2.403 63 H HA 0.093 4.649 4.556 0.000 0.000 0.298 63 H C 2.093 177.496 175.328 0.125 0.000 1.059 63 H CA 1.520 57.638 56.048 0.116 0.000 1.363 63 H CB -0.429 29.500 29.762 0.279 0.000 1.410 63 H HN 0.319 nan 8.280 nan 0.000 0.528 64 G N 0.490 109.341 108.800 0.085 0.000 2.450 64 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 64 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 64 G C 1.682 176.582 174.900 0.000 0.000 1.130 64 G CA 0.830 45.951 45.100 0.034 0.000 0.760 64 G HN 0.437 nan 8.290 nan 0.000 0.557 65 K N 0.427 120.825 120.400 -0.003 0.000 2.209 65 K HA -0.020 4.300 4.320 0.000 0.000 0.204 65 K C 2.349 178.954 176.600 0.009 0.000 1.048 65 K CA 0.977 57.268 56.287 0.006 0.000 0.940 65 K CB -0.080 32.423 32.500 0.005 0.000 0.729 65 K HN 0.214 nan 8.250 nan 0.000 0.451 66 K N -0.071 120.299 120.400 -0.050 0.000 2.167 66 K HA -0.041 4.279 4.320 0.000 0.000 0.203 66 K C 1.882 178.477 176.600 -0.009 0.000 1.052 66 K CA 0.885 57.141 56.287 -0.052 0.000 0.956 66 K CB 0.214 32.638 32.500 -0.127 0.000 0.735 66 K HN -0.008 nan 8.250 nan 0.000 0.451 67 V N 1.907 121.810 119.914 -0.018 0.000 2.358 67 V HA -0.195 3.925 4.120 0.000 0.000 0.246 67 V C 2.199 178.501 176.094 0.347 0.000 1.047 67 V CA 1.401 63.787 62.300 0.143 0.000 1.035 67 V CB -0.363 31.571 31.823 0.184 0.000 0.658 67 V HN 0.277 nan 8.190 nan 0.000 0.452 68 L N 0.470 121.879 121.223 0.311 0.000 2.201 68 L HA -0.061 4.279 4.340 0.000 0.000 0.212 68 L C 2.560 179.681 176.870 0.420 0.000 1.105 68 L CA 1.392 56.495 54.840 0.438 0.000 0.775 68 L CB -0.936 41.265 42.059 0.237 0.000 0.913 68 L HN 0.493 nan 8.230 nan 0.000 0.440 69 G N -0.401 108.547 108.800 0.247 0.000 2.422 69 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 69 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 69 G C 1.729 176.742 174.900 0.189 0.000 1.146 69 G CA 0.775 45.990 45.100 0.191 0.000 0.769 69 G HN 0.479 nan 8.290 nan 0.000 0.547 70 A N -0.001 122.922 122.820 0.171 0.000 1.969 70 A HA 0.214 4.534 4.320 0.000 0.000 0.218 70 A C 2.128 179.784 177.584 0.119 0.000 1.169 70 A CA 1.069 53.161 52.037 0.092 0.000 0.635 70 A CB -0.397 18.655 19.000 0.086 0.000 0.810 70 A HN 0.311 nan 8.150 nan 0.000 0.445 71 F N 0.365 120.458 119.950 0.239 0.000 2.118 71 F HA -0.093 4.434 4.527 -0.000 0.000 0.293 71 F C 2.825 178.692 175.800 0.112 0.000 1.102 71 F CA 1.608 59.715 58.000 0.178 0.000 1.247 71 F CB -0.502 38.587 39.000 0.147 0.000 1.017 71 F HN 0.113 nan 8.300 nan 0.000 0.475 72 S N -0.251 115.736 115.700 0.478 0.000 2.392 72 S HA -0.268 4.202 4.470 0.000 0.000 0.232 72 S C 1.783 176.492 174.600 0.181 0.000 1.041 72 S CA 1.636 60.097 58.200 0.436 0.000 1.026 72 S CB -0.458 63.048 63.200 0.510 0.000 0.845 72 S HN 0.400 nan 8.310 nan 0.000 0.465 73 D N 1.012 121.496 120.400 0.141 0.000 2.081 73 D HA -0.067 4.573 4.640 0.000 0.000 0.194 73 D C 2.247 178.573 176.300 0.043 0.000 0.986 73 D CA 1.417 55.451 54.000 0.058 0.000 0.837 73 D CB -0.638 40.151 40.800 -0.018 0.000 0.985 73 D HN 0.434 nan 8.370 nan 0.000 0.448 74 G N 0.741 109.555 108.800 0.023 0.000 2.479 74 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 74 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 74 G C 1.593 176.546 174.900 0.089 0.000 1.115 74 G CA 0.363 45.529 45.100 0.111 0.000 0.757 74 G HN 0.281 nan 8.290 nan 0.000 0.560 75 L N 0.770 122.001 121.223 0.015 0.000 2.376 75 L HA 0.339 4.679 4.340 0.000 0.000 0.219 75 L C 2.619 179.421 176.870 -0.114 0.000 1.133 75 L CA 1.468 56.253 54.840 -0.092 0.000 0.816 75 L CB -0.185 41.721 42.059 -0.256 0.000 0.933 75 L HN 0.183 nan 8.230 nan 0.000 0.449 76 A N -2.724 120.002 122.820 -0.157 0.000 2.308 76 A HA 0.110 4.430 4.320 0.000 0.000 0.217 76 A C 0.625 177.925 177.584 -0.473 0.000 1.216 76 A CA 0.083 51.936 52.037 -0.306 0.000 0.864 76 A CB -0.356 18.413 19.000 -0.384 0.000 0.902 76 A HN 0.533 nan 8.150 nan 0.000 0.499 77 H N -0.137 118.916 119.070 -0.027 0.000 2.674 77 H HA 0.280 4.836 4.556 0.000 0.000 0.235 77 H C 0.791 176.110 175.328 -0.015 0.000 1.330 77 H CA -0.360 55.669 56.048 -0.031 0.000 1.052 77 H CB -0.015 29.710 29.762 -0.061 0.000 1.954 77 H HN 0.294 nan 8.280 nan 0.000 0.566 78 L N -0.343 120.913 121.223 0.056 0.000 2.187 78 L HA -0.202 4.138 4.340 0.000 0.000 0.213 78 L C 1.659 178.554 176.870 0.040 0.000 1.100 78 L CA 1.099 55.963 54.840 0.039 0.000 0.765 78 L CB -0.062 41.997 42.059 0.000 0.000 0.904 78 L HN 0.170 nan 8.230 nan 0.000 0.437 79 D N 0.146 120.572 120.400 0.043 0.000 2.088 79 D HA -0.191 4.449 4.640 0.000 0.000 0.191 79 D C 1.287 177.599 176.300 0.020 0.000 0.992 79 D CA 1.396 55.413 54.000 0.028 0.000 0.831 79 D CB -0.403 40.415 40.800 0.031 0.000 0.973 79 D HN 0.196 nan 8.370 nan 0.000 0.447 80 N N 0.265 118.979 118.700 0.025 0.000 3.301 80 N HA 0.058 4.798 4.740 0.000 0.000 0.289 80 N C 0.370 175.887 175.510 0.012 0.000 1.343 80 N CA -0.077 52.971 53.050 -0.004 0.000 1.136 80 N CB 0.124 38.589 38.487 -0.036 0.000 1.402 80 N HN -0.091 nan 8.380 nan 0.000 0.516 81 L N 1.198 122.446 121.223 0.041 0.000 2.131 81 L HA 0.239 4.579 4.340 0.000 0.000 0.206 81 L C 1.240 178.180 176.870 0.116 0.000 1.087 81 L CA 1.411 56.320 54.840 0.115 0.000 0.767 81 L CB -0.092 42.024 42.059 0.095 0.000 0.917 81 L HN 0.191 nan 8.230 nan 0.000 0.441 82 K N -0.155 120.242 120.400 -0.004 0.000 2.668 82 K HA 0.184 4.504 4.320 0.000 0.000 0.204 82 K C 1.198 177.760 176.600 -0.063 0.000 1.016 82 K CA 0.704 56.936 56.287 -0.093 0.000 1.131 82 K CB -0.574 31.773 32.500 -0.256 0.000 0.891 82 K HN 0.393 nan 8.250 nan 0.000 0.499 83 G N -2.276 106.515 108.800 -0.014 0.000 2.800 83 G HA2 -0.061 3.899 3.960 0.000 0.000 0.180 83 G HA3 -0.061 3.899 3.960 0.000 0.000 0.180 83 G C 1.082 175.932 174.900 -0.083 0.000 1.297 83 G CA -0.234 44.843 45.100 -0.038 0.000 0.884 83 G HN 0.218 nan 8.290 nan 0.000 0.869 84 T N 1.021 115.503 114.554 -0.121 0.000 2.904 84 T HA 0.055 4.405 4.350 0.000 0.000 0.267 84 T C 1.436 175.876 174.700 -0.433 0.000 1.059 84 T CA 0.698 62.601 62.100 -0.329 0.000 1.137 84 T CB -0.253 68.339 68.868 -0.460 0.000 0.879 84 T HN 0.206 nan 8.240 nan 0.000 0.467 85 F N 0.963 120.841 119.950 -0.119 0.000 2.693 85 F HA 0.493 5.020 4.527 -0.000 0.000 0.303 85 F C 2.101 177.835 175.800 -0.110 0.000 1.097 85 F CA -0.584 57.337 58.000 -0.131 0.000 1.330 85 F CB -0.577 38.309 39.000 -0.190 0.000 1.067 85 F HN 0.067 nan 8.300 nan 0.000 0.565 86 A N 0.196 123.031 122.820 0.025 0.000 1.915 86 A HA -0.288 4.032 4.320 0.000 0.000 0.220 86 A C 2.330 179.909 177.584 -0.008 0.000 1.198 86 A CA 2.824 54.863 52.037 0.004 0.000 0.647 86 A CB -1.205 17.784 19.000 -0.020 0.000 0.825 86 A HN 0.343 nan 8.150 nan 0.000 0.456 87 T N -0.062 114.483 114.554 -0.015 0.000 2.809 87 T HA 0.036 4.386 4.350 0.000 0.000 0.260 87 T C 1.777 176.491 174.700 0.024 0.000 1.039 87 T CA 1.236 63.331 62.100 -0.008 0.000 1.141 87 T CB -0.330 68.527 68.868 -0.018 0.000 0.869 87 T HN 0.367 nan 8.240 nan 0.000 0.437 88 L N 1.061 122.323 121.223 0.065 0.000 2.265 88 L HA -0.093 4.247 4.340 0.000 0.000 0.215 88 L C 2.762 179.726 176.870 0.156 0.000 1.117 88 L CA 0.700 55.639 54.840 0.165 0.000 0.782 88 L CB -0.517 41.666 42.059 0.207 0.000 0.914 88 L HN 0.280 nan 8.230 nan 0.000 0.441 89 S N 0.052 115.771 115.700 0.032 0.000 2.329 89 S HA -0.246 4.224 4.470 0.000 0.000 0.215 89 S C 1.966 176.517 174.600 -0.082 0.000 1.031 89 S CA 1.585 59.744 58.200 -0.069 0.000 0.985 89 S CB -0.103 63.045 63.200 -0.087 0.000 0.917 89 S HN 0.511 nan 8.310 nan 0.000 0.441 90 E N 0.058 120.217 120.200 -0.069 0.000 2.130 90 E HA -0.208 4.142 4.350 0.000 0.000 0.196 90 E C 2.068 178.637 176.600 -0.052 0.000 0.998 90 E CA 1.462 57.816 56.400 -0.075 0.000 0.806 90 E CB -0.295 29.375 29.700 -0.050 0.000 0.738 90 E HN 0.463 nan 8.360 nan 0.000 0.459 91 L N 0.685 121.898 121.223 -0.016 0.000 1.948 91 L HA -0.159 4.181 4.340 0.000 0.000 0.212 91 L C 2.008 178.848 176.870 -0.050 0.000 1.074 91 L CA 2.354 57.167 54.840 -0.044 0.000 0.753 91 L CB -1.025 41.006 42.059 -0.046 0.000 0.888 91 L HN 0.171 nan 8.230 nan 0.000 0.432 92 H N -1.524 117.547 119.070 0.003 0.000 2.489 92 H HA -0.114 4.442 4.556 0.000 0.000 0.293 92 H C 2.213 177.610 175.328 0.116 0.000 1.066 92 H CA 1.586 57.681 56.048 0.079 0.000 1.305 92 H CB -0.418 29.448 29.762 0.174 0.000 1.386 92 H HN 0.432 nan 8.280 nan 0.000 0.551 93 C N 0.394 119.760 119.300 0.110 0.000 2.587 93 C HA -0.062 4.398 4.460 0.000 0.000 0.282 93 C C 2.025 177.102 174.990 0.144 0.000 1.277 93 C CA 1.149 60.203 59.018 0.059 0.000 1.702 93 C CB -0.229 27.186 27.740 -0.542 0.000 2.113 93 C HN 0.760 nan 8.230 nan 0.000 0.490 94 D N -0.712 119.662 120.400 -0.043 0.000 2.433 94 D HA 0.030 4.670 4.640 0.000 0.000 0.211 94 D C 1.449 177.526 176.300 -0.372 0.000 1.114 94 D CA 0.234 54.158 54.000 -0.126 0.000 0.837 94 D CB -0.207 40.605 40.800 0.021 0.000 0.984 94 D HN 0.367 nan 8.370 nan 0.000 0.505 95 K N 0.474 120.687 120.400 -0.313 0.000 2.240 95 K HA 0.249 4.569 4.320 0.000 0.000 0.202 95 K C 2.071 178.499 176.600 -0.286 0.000 1.053 95 K CA 0.277 56.418 56.287 -0.243 0.000 0.973 95 K CB 0.482 32.905 32.500 -0.129 0.000 0.924 95 K HN 0.161 nan 8.250 nan 0.000 0.477 96 L N -0.109 120.984 121.223 -0.217 0.000 2.515 96 L HA 0.147 4.487 4.340 0.000 0.000 0.223 96 L C -0.336 176.631 176.870 0.161 0.000 1.079 96 L CA 0.027 54.853 54.840 -0.023 0.000 0.857 96 L CB -0.158 41.896 42.059 -0.008 0.000 1.050 96 L HN 0.280 nan 8.230 nan 0.000 0.476 97 H N -0.337 118.866 119.070 0.222 0.000 2.827 97 H HA -0.093 4.463 4.556 0.000 0.000 0.330 97 H C -0.560 174.938 175.328 0.283 0.000 1.236 97 H CA 0.080 56.268 56.048 0.234 0.000 1.165 97 H CB -1.926 27.929 29.762 0.156 0.000 1.532 97 H HN 0.025 nan 8.280 nan 0.000 0.434 98 V N 1.071 121.164 119.914 0.299 0.000 2.407 98 V HA 0.075 4.196 4.120 0.000 0.000 0.278 98 V C 0.986 177.054 176.094 -0.043 0.000 1.037 98 V CA -0.488 61.860 62.300 0.079 0.000 0.900 98 V CB 1.851 33.594 31.823 -0.133 0.000 0.983 98 V HN 0.388 nan 8.190 nan 0.000 0.459 99 D N 7.106 127.452 120.400 -0.089 0.000 2.425 99 D HA 0.145 4.785 4.640 0.000 0.000 0.247 99 D C -1.017 175.005 176.300 -0.463 0.000 1.147 99 D CA -1.084 52.791 54.000 -0.208 0.000 0.879 99 D CB 1.416 42.139 40.800 -0.129 0.000 1.179 99 D HN 0.295 nan 8.370 nan 0.000 0.456 100 P HA -0.229 nan 4.420 nan 0.000 0.216 100 P C 1.070 178.126 177.300 -0.408 0.000 1.150 100 P CA 1.018 63.738 63.100 -0.633 0.000 0.843 100 P CB 0.247 31.954 31.700 0.012 0.000 0.787 101 E N 1.154 121.227 120.200 -0.213 0.000 2.147 101 E HA -0.232 4.118 4.350 0.000 0.000 0.199 101 E C 1.709 178.246 176.600 -0.105 0.000 1.005 101 E CA 1.913 58.249 56.400 -0.107 0.000 0.810 101 E CB -1.267 28.381 29.700 -0.088 0.000 0.736 101 E HN 0.357 nan 8.360 nan 0.000 0.460 102 N N -1.330 117.255 118.700 -0.192 0.000 2.381 102 N HA -0.104 4.636 4.740 0.000 0.000 0.182 102 N C 1.052 176.549 175.510 -0.021 0.000 1.025 102 N CA 0.776 53.762 53.050 -0.107 0.000 0.888 102 N CB -0.137 38.277 38.487 -0.121 0.000 0.965 102 N HN 0.145 nan 8.380 nan 0.000 0.438 103 F N 1.256 121.210 119.950 0.008 0.000 2.146 103 F HA 0.020 4.547 4.527 0.000 0.000 0.298 103 F C 2.216 178.023 175.800 0.011 0.000 1.096 103 F CA 0.702 58.695 58.000 -0.012 0.000 1.275 103 F CB -0.648 38.329 39.000 -0.038 0.000 1.008 103 F HN -0.080 nan 8.300 nan 0.000 0.480 104 R N 0.324 120.934 120.500 0.184 0.000 2.091 104 R HA -0.156 4.184 4.340 0.000 0.000 0.238 104 R C 2.241 178.587 176.300 0.077 0.000 1.136 104 R CA 1.414 57.580 56.100 0.111 0.000 0.959 104 R CB -0.783 29.555 30.300 0.064 0.000 0.856 104 R HN 0.308 nan 8.270 nan 0.000 0.437 105 L N 0.329 121.570 121.223 0.029 0.000 1.989 105 L HA -0.216 4.124 4.340 0.000 0.000 0.211 105 L C 2.470 179.393 176.870 0.088 0.000 1.071 105 L CA 1.018 55.844 54.840 -0.022 0.000 0.749 105 L CB -0.613 41.323 42.059 -0.206 0.000 0.890 105 L HN 0.209 nan 8.230 nan 0.000 0.431 106 L N 0.567 121.865 121.223 0.124 0.000 2.131 106 L HA -0.069 4.271 4.340 0.000 0.000 0.210 106 L C 2.305 179.252 176.870 0.128 0.000 1.092 106 L CA 1.926 56.854 54.840 0.148 0.000 0.759 106 L CB -0.965 41.210 42.059 0.193 0.000 0.903 106 L HN 0.142 nan 8.230 nan 0.000 0.435 107 G N -0.758 108.128 108.800 0.144 0.000 2.418 107 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 107 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 107 G C 1.445 176.380 174.900 0.059 0.000 1.158 107 G CA 1.014 46.188 45.100 0.125 0.000 0.771 107 G HN 0.579 nan 8.290 nan 0.000 0.545 108 N N 0.165 118.906 118.700 0.069 0.000 2.216 108 N HA -0.086 4.654 4.740 0.000 0.000 0.183 108 N C 2.410 177.933 175.510 0.020 0.000 1.017 108 N CA 1.207 54.289 53.050 0.054 0.000 0.861 108 N CB -0.057 38.476 38.487 0.077 0.000 0.986 108 N HN 0.320 nan 8.380 nan 0.000 0.428 109 V N -0.463 119.472 119.914 0.035 0.000 2.626 109 V HA -0.079 4.041 4.120 0.000 0.000 0.252 109 V C 1.962 178.000 176.094 -0.093 0.000 1.067 109 V CA 1.119 63.413 62.300 -0.012 0.000 1.081 109 V CB -0.789 31.050 31.823 0.027 0.000 0.686 109 V HN 0.293 nan 8.190 nan 0.000 0.468 110 L N -0.135 121.025 121.223 -0.105 0.000 2.056 110 L HA -0.086 4.254 4.340 0.000 0.000 0.207 110 L C 2.609 179.328 176.870 -0.251 0.000 1.078 110 L CA 1.667 56.386 54.840 -0.200 0.000 0.749 110 L CB -0.080 41.813 42.059 -0.276 0.000 0.901 110 L HN 0.282 nan 8.230 nan 0.000 0.433 111 V N -0.637 119.169 119.914 -0.180 0.000 2.295 111 V HA -0.356 3.764 4.120 0.000 0.000 0.246 111 V C 2.638 178.533 176.094 -0.331 0.000 1.049 111 V CA 1.969 64.147 62.300 -0.202 0.000 1.024 111 V CB -0.684 31.130 31.823 -0.016 0.000 0.648 111 V HN 0.594 nan 8.190 nan 0.000 0.447 112 C N -0.499 118.671 119.300 -0.217 0.000 2.413 112 C HA -0.111 4.349 4.460 0.000 0.000 0.277 112 C C 2.734 177.549 174.990 -0.293 0.000 1.265 112 C CA 0.956 59.840 59.018 -0.223 0.000 1.752 112 C CB -0.910 26.740 27.740 -0.150 0.000 1.998 112 C HN 0.465 nan 8.230 nan 0.000 0.489 113 V N 0.705 120.430 119.914 -0.316 0.000 2.379 113 V HA -0.173 3.947 4.120 0.000 0.000 0.245 113 V C 2.328 178.081 176.094 -0.569 0.000 1.044 113 V CA 1.603 63.682 62.300 -0.369 0.000 1.036 113 V CB -0.634 30.975 31.823 -0.357 0.000 0.664 113 V HN 0.538 nan 8.190 nan 0.000 0.453 114 L N 0.425 121.243 121.223 -0.676 0.000 2.046 114 L HA -0.143 4.197 4.340 0.000 0.000 0.208 114 L C 2.691 178.969 176.870 -0.986 0.000 1.077 114 L CA 1.669 55.955 54.840 -0.923 0.000 0.747 114 L CB -0.786 40.739 42.059 -0.891 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -1.533 120.607 122.820 -1.133 0.000 2.121 115 A HA -0.238 4.082 4.320 0.000 0.000 0.218 115 A C 2.147 179.591 177.584 -0.234 0.000 1.154 115 A CA 1.254 52.784 52.037 -0.846 0.000 0.679 115 A CB -0.883 17.702 19.000 -0.693 0.000 0.795 115 A HN 0.541 nan 8.150 nan 0.000 0.458 116 H N -1.782 117.087 119.070 -0.335 0.000 2.372 116 H HA -0.075 4.481 4.556 0.000 0.000 0.301 116 H C 1.943 177.307 175.328 0.061 0.000 1.065 116 H CA 1.504 57.479 56.048 -0.121 0.000 1.364 116 H CB 0.031 29.716 29.762 -0.128 0.000 1.406 116 H HN 0.760 nan 8.280 nan 0.000 0.521 117 H N -0.952 117.969 119.070 -0.249 0.000 2.384 117 H HA -0.016 4.540 4.556 0.000 0.000 0.300 117 H C 1.335 176.748 175.328 0.142 0.000 1.057 117 H CA 0.387 56.322 56.048 -0.188 0.000 1.370 117 H CB 0.106 29.730 29.762 -0.229 0.000 1.417 117 H HN 0.327 nan 8.280 nan 0.000 0.527 118 F N 1.686 121.663 119.950 0.045 0.000 2.754 118 F HA 0.022 4.549 4.527 0.000 0.000 0.303 118 F C 2.032 177.884 175.800 0.087 0.000 1.196 118 F CA -0.309 57.734 58.000 0.072 0.000 1.416 118 F CB -0.165 38.916 39.000 0.135 0.000 1.092 118 F HN 0.297 nan 8.300 nan 0.000 0.541 119 G N 2.107 111.046 108.800 0.231 0.000 2.714 119 G HA2 -0.439 3.521 3.960 0.000 0.000 0.368 119 G HA3 -0.439 3.521 3.960 0.000 0.000 0.368 119 G C 1.239 176.250 174.900 0.184 0.000 1.034 119 G CA 1.237 46.434 45.100 0.161 0.000 0.867 119 G HN 0.407 nan 8.290 nan 0.000 0.751 120 K N 0.919 121.406 120.400 0.145 0.000 2.444 120 K HA 0.184 4.504 4.320 0.000 0.000 0.193 120 K C 2.202 178.886 176.600 0.140 0.000 1.024 120 K CA 0.523 56.888 56.287 0.130 0.000 1.077 120 K CB 0.315 32.863 32.500 0.081 0.000 0.833 120 K HN 0.584 nan 8.250 nan 0.000 0.517 121 E N 0.047 120.350 120.200 0.171 0.000 2.358 121 E HA -0.054 4.296 4.350 0.000 0.000 0.195 121 E C -0.317 176.418 176.600 0.225 0.000 1.010 121 E CA 0.190 56.676 56.400 0.144 0.000 0.856 121 E CB 0.191 29.933 29.700 0.069 0.000 0.795 121 E HN 0.093 nan 8.360 nan 0.000 0.504 122 F N 2.668 122.714 119.950 0.160 0.000 2.652 122 F HA 0.035 4.562 4.527 0.000 0.000 0.352 122 F C 0.537 176.401 175.800 0.107 0.000 1.259 122 F CA -0.295 57.801 58.000 0.160 0.000 1.249 122 F CB -0.216 38.870 39.000 0.143 0.000 1.628 122 F HN -0.214 nan 8.300 nan 0.000 0.654 123 T N 2.115 116.630 114.554 -0.065 0.000 2.849 123 T HA 0.281 4.631 4.350 0.000 0.000 0.284 123 T C -1.671 172.948 174.700 -0.135 0.000 1.004 123 T CA -1.704 60.365 62.100 -0.052 0.000 1.021 123 T CB 1.398 70.248 68.868 -0.030 0.000 1.013 123 T HN 0.161 nan 8.240 nan 0.000 0.527 124 P HA -0.026 nan 4.420 nan 0.000 0.216 124 P C -1.495 175.757 177.300 -0.079 0.000 1.153 124 P CA 1.288 64.361 63.100 -0.045 0.000 0.858 124 P CB -1.104 30.591 31.700 -0.008 0.000 0.789 125 P HA -0.094 nan 4.420 nan 0.000 0.220 125 P C 1.428 178.661 177.300 -0.110 0.000 1.148 125 P CA 1.035 64.090 63.100 -0.076 0.000 0.803 125 P CB -0.326 31.339 31.700 -0.058 0.000 0.782 126 V N -0.365 119.445 119.914 -0.173 0.000 2.302 126 V HA -0.226 3.894 4.120 0.000 0.000 0.243 126 V C 2.650 178.590 176.094 -0.258 0.000 1.036 126 V CA 1.640 63.807 62.300 -0.221 0.000 1.020 126 V CB -1.279 30.334 31.823 -0.350 0.000 0.657 126 V HN 0.133 nan 8.190 nan 0.000 0.453 127 Q N 0.203 119.724 119.800 -0.465 0.000 2.077 127 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 127 Q C 2.281 178.285 176.000 0.007 0.000 0.989 127 Q CA 2.343 58.017 55.803 -0.215 0.000 0.853 127 Q CB -0.325 28.395 28.738 -0.030 0.000 0.907 127 Q HN 0.622 nan 8.270 nan 0.000 0.418 128 A N 0.639 123.438 122.820 -0.036 0.000 1.908 128 A HA -0.193 4.127 4.320 0.000 0.000 0.218 128 A C 2.232 179.797 177.584 -0.031 0.000 1.181 128 A CA 1.968 53.994 52.037 -0.019 0.000 0.627 128 A CB -0.923 18.052 19.000 -0.041 0.000 0.818 128 A HN 0.583 nan 8.150 nan 0.000 0.445 129 A N -1.548 121.235 122.820 -0.062 0.000 1.841 129 A HA -0.042 4.278 4.320 0.000 0.000 0.214 129 A C 2.083 179.610 177.584 -0.095 0.000 1.195 129 A CA 1.507 53.475 52.037 -0.115 0.000 0.611 129 A CB -0.930 17.968 19.000 -0.171 0.000 0.835 129 A HN 0.528 nan 8.150 nan 0.000 0.443 130 Y N 0.600 120.880 120.300 -0.033 0.000 2.193 130 Y HA -0.259 4.291 4.550 0.000 0.000 0.285 130 Y C 2.838 178.753 175.900 0.025 0.000 1.166 130 Y CA 1.920 60.029 58.100 0.015 0.000 1.181 130 Y CB -0.162 38.365 38.460 0.112 0.000 0.976 130 Y HN 0.346 nan 8.280 nan 0.000 0.520 131 Q N 0.303 120.211 119.800 0.179 0.000 2.181 131 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 131 Q C 2.039 178.084 176.000 0.076 0.000 0.980 131 Q CA 1.488 57.364 55.803 0.122 0.000 0.862 131 Q CB -0.258 28.534 28.738 0.091 0.000 0.905 131 Q HN 0.541 nan 8.270 nan 0.000 0.429 132 K N -0.166 120.254 120.400 0.034 0.000 2.062 132 K HA -0.053 4.267 4.320 0.000 0.000 0.205 132 K C 2.247 178.858 176.600 0.018 0.000 1.051 132 K CA 0.913 57.210 56.287 0.017 0.000 0.941 132 K CB 0.003 32.487 32.500 -0.026 0.000 0.719 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 1.270 121.183 119.914 -0.000 0.000 2.220 133 V HA -0.266 3.854 4.120 0.000 0.000 0.246 133 V C 2.327 178.460 176.094 0.064 0.000 1.049 133 V CA 1.680 63.983 62.300 0.005 0.000 1.003 133 V CB -0.501 31.299 31.823 -0.038 0.000 0.634 133 V HN 0.076 nan 8.190 nan 0.000 0.444 134 V N 0.267 120.255 119.914 0.124 0.000 2.313 134 V HA -0.373 3.747 4.120 0.000 0.000 0.253 134 V C 2.699 178.846 176.094 0.089 0.000 1.070 134 V CA 2.421 64.818 62.300 0.161 0.000 1.057 134 V CB -1.192 30.720 31.823 0.147 0.000 0.653 134 V HN 0.608 nan 8.190 nan 0.000 0.450 135 A N -0.022 122.836 122.820 0.063 0.000 1.902 135 A HA -0.090 4.230 4.320 0.000 0.000 0.217 135 A C 2.413 180.000 177.584 0.004 0.000 1.181 135 A CA 1.985 54.047 52.037 0.042 0.000 0.623 135 A CB -1.159 17.868 19.000 0.046 0.000 0.818 135 A HN 0.557 nan 8.150 nan 0.000 0.443 136 G N -0.568 108.226 108.800 -0.010 0.000 2.402 136 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 136 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 136 G C 1.493 176.305 174.900 -0.146 0.000 1.162 136 G CA 1.159 46.232 45.100 -0.045 0.000 0.777 136 G HN 0.315 nan 8.290 nan 0.000 0.539 137 V N 1.617 121.411 119.914 -0.199 0.000 2.324 137 V HA -0.195 3.925 4.120 0.000 0.000 0.250 137 V C 3.281 179.032 176.094 -0.573 0.000 1.060 137 V CA 2.190 64.179 62.300 -0.518 0.000 1.042 137 V CB -0.916 30.658 31.823 -0.415 0.000 0.650 137 V HN 0.484 nan 8.190 nan 0.000 0.450 138 A N 0.057 122.714 122.820 -0.273 0.000 1.872 138 A HA -0.207 4.113 4.320 0.000 0.000 0.214 138 A C 2.210 179.726 177.584 -0.114 0.000 1.187 138 A CA 1.621 53.543 52.037 -0.191 0.000 0.614 138 A CB -0.781 18.244 19.000 0.042 0.000 0.826 138 A HN 0.534 nan 8.150 nan 0.000 0.442 139 N N 0.703 119.381 118.700 -0.037 0.000 2.192 139 N HA -0.183 4.557 4.740 0.000 0.000 0.188 139 N C 1.802 177.335 175.510 0.039 0.000 1.013 139 N CA 1.588 54.670 53.050 0.052 0.000 0.863 139 N CB -0.259 38.248 38.487 0.033 0.000 0.990 139 N HN 0.405 nan 8.380 nan 0.000 0.430 140 A N 1.348 124.090 122.820 -0.130 0.000 1.855 140 A HA -0.047 4.273 4.320 0.000 0.000 0.215 140 A C 2.482 179.977 177.584 -0.148 0.000 1.191 140 A CA 0.876 52.824 52.037 -0.149 0.000 0.613 140 A CB -0.813 18.041 19.000 -0.244 0.000 0.829 140 A HN 0.321 nan 8.150 nan 0.000 0.442 141 L N -0.755 120.245 121.223 -0.373 0.000 2.127 141 L HA -0.196 4.144 4.340 0.000 0.000 0.211 141 L C 2.817 179.567 176.870 -0.201 0.000 1.089 141 L CA 1.028 55.588 54.840 -0.466 0.000 0.757 141 L CB -0.466 40.903 42.059 -1.150 0.000 0.899 141 L HN 0.452 nan 8.230 nan 0.000 0.434 142 A N -1.488 121.381 122.820 0.081 0.000 2.169 142 A HA -0.161 4.159 4.320 0.000 0.000 0.212 142 A C 1.922 179.468 177.584 -0.065 0.000 1.153 142 A CA 0.562 52.807 52.037 0.346 0.000 0.756 142 A CB -0.634 18.747 19.000 0.636 0.000 0.813 142 A HN 0.392 nan 8.150 nan 0.000 0.471 143 H N 0.851 119.773 119.070 -0.247 0.000 2.426 143 H HA -0.201 4.355 4.556 0.000 0.000 0.298 143 H C 1.993 176.998 175.328 -0.538 0.000 1.107 143 H CA 2.133 57.865 56.048 -0.527 0.000 1.298 143 H CB 0.008 29.694 29.762 -0.127 0.000 1.377 143 H HN 0.476 nan 8.280 nan 0.000 0.519 144 K N -0.207 119.956 120.400 -0.395 0.000 2.044 144 K HA -0.217 4.103 4.320 0.000 0.000 0.210 144 K C 1.576 177.960 176.600 -0.361 0.000 1.049 144 K CA 1.931 57.989 56.287 -0.382 0.000 0.927 144 K CB -0.717 31.528 32.500 -0.425 0.000 0.713 144 K HN 0.315 nan 8.250 nan 0.000 0.443 145 Y N 0.458 120.630 120.300 -0.214 0.000 2.034 145 Y HA -0.096 4.454 4.550 0.000 0.000 0.269 145 Y C 1.629 177.436 175.900 -0.154 0.000 1.125 145 Y CA 1.622 59.646 58.100 -0.126 0.000 1.097 145 Y CB -1.643 36.805 38.460 -0.020 0.000 0.978 145 Y HN 0.406 nan 8.280 nan 0.000 0.480 146 H N 0.000 119.158 119.070 0.146 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.063 56.048 0.024 0.000 1.023 146 H CB 0.000 29.794 29.762 0.053 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496