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 1y5j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLAVDP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 H N 2.140 121.182 119.070 -0.046 0.000 2.421 2 H HA 0.578 5.135 4.556 0.002 0.000 0.241 2 H C -1.497 173.805 175.328 -0.044 0.000 1.428 2 H CA -0.036 55.989 56.048 -0.039 0.000 1.136 2 H CB 0.278 30.022 29.762 -0.029 0.000 1.612 2 H HN 0.420 nan 8.280 nan 0.000 0.537 3 L N 1.707 122.769 121.223 -0.270 0.000 2.309 3 L HA 0.245 4.586 4.340 0.002 0.000 0.282 3 L C 0.616 177.302 176.870 -0.307 0.000 1.036 3 L CA -0.616 54.066 54.840 -0.265 0.000 0.806 3 L CB 1.958 43.913 42.059 -0.174 0.000 1.220 3 L HN 0.254 nan 8.230 nan 0.000 0.429 4 T N 3.653 118.042 114.554 -0.276 0.000 2.897 4 T HA 0.122 4.474 4.350 0.002 0.000 0.294 4 T C -1.638 172.982 174.700 -0.134 0.000 1.004 4 T CA -1.046 60.934 62.100 -0.200 0.000 1.106 4 T CB 1.337 70.114 68.868 -0.153 0.000 0.949 4 T HN 0.413 nan 8.240 nan 0.000 0.520 5 P HA -0.142 nan 4.420 nan 0.000 0.217 5 P C 1.099 178.358 177.300 -0.069 0.000 1.151 5 P CA 1.177 64.231 63.100 -0.077 0.000 0.849 5 P CB 0.239 31.904 31.700 -0.058 0.000 0.787 6 E N -0.269 119.891 120.200 -0.066 0.000 2.072 6 E HA -0.154 4.197 4.350 0.002 0.000 0.191 6 E C 2.009 178.572 176.600 -0.062 0.000 0.985 6 E CA 1.081 57.448 56.400 -0.054 0.000 0.801 6 E CB -0.724 28.948 29.700 -0.047 0.000 0.750 6 E HN 0.438 nan 8.360 nan 0.000 0.452 7 E N 0.685 120.834 120.200 -0.085 0.000 2.107 7 E HA -0.114 4.238 4.350 0.002 0.000 0.191 7 E C 1.882 178.413 176.600 -0.115 0.000 0.982 7 E CA 0.723 57.064 56.400 -0.098 0.000 0.809 7 E CB -0.039 29.588 29.700 -0.121 0.000 0.756 7 E HN 0.200 nan 8.360 nan 0.000 0.459 8 K N 0.843 121.174 120.400 -0.116 0.000 2.026 8 K HA -0.130 4.191 4.320 0.002 0.000 0.208 8 K C 2.503 179.050 176.600 -0.088 0.000 1.048 8 K CA 1.474 57.690 56.287 -0.119 0.000 0.929 8 K CB -0.318 32.118 32.500 -0.107 0.000 0.713 8 K HN 0.012 nan 8.250 nan 0.000 0.439 9 S N 1.111 116.775 115.700 -0.060 0.000 2.382 9 S HA -0.150 4.322 4.470 0.002 0.000 0.228 9 S C 2.225 176.819 174.600 -0.009 0.000 1.027 9 S CA 1.222 59.404 58.200 -0.031 0.000 0.991 9 S CB -0.173 63.012 63.200 -0.025 0.000 0.823 9 S HN 0.317 nan 8.310 nan 0.000 0.469 10 A N 1.097 123.908 122.820 -0.016 0.000 1.877 10 A HA 0.069 4.390 4.320 0.002 0.000 0.216 10 A C 2.434 180.063 177.584 0.076 0.000 1.186 10 A CA 1.720 53.769 52.037 0.020 0.000 0.620 10 A CB -1.176 17.826 19.000 0.003 0.000 0.822 10 A HN 0.487 nan 8.150 nan 0.000 0.443 11 V N -0.640 119.256 119.914 -0.029 0.000 2.237 11 V HA -0.253 3.868 4.120 0.002 0.000 0.245 11 V C 2.732 178.897 176.094 0.117 0.000 1.046 11 V CA 2.576 64.788 62.300 -0.147 0.000 1.007 11 V CB -1.349 30.191 31.823 -0.472 0.000 0.638 11 V HN 0.585 nan 8.190 nan 0.000 0.445 12 T N 0.146 114.725 114.554 0.041 0.000 2.653 12 T HA -0.266 4.085 4.350 0.002 0.000 0.268 12 T C 1.946 176.746 174.700 0.167 0.000 1.035 12 T CA 2.043 64.201 62.100 0.098 0.000 1.154 12 T CB -0.453 68.425 68.868 0.017 0.000 0.862 12 T HN 0.587 nan 8.240 nan 0.000 0.441 13 A N 1.038 123.927 122.820 0.115 0.000 1.969 13 A HA 0.055 4.377 4.320 0.002 0.000 0.218 13 A C 2.226 179.863 177.584 0.087 0.000 1.169 13 A CA 0.950 53.041 52.037 0.091 0.000 0.635 13 A CB -0.537 18.493 19.000 0.051 0.000 0.810 13 A HN 0.449 nan 8.150 nan 0.000 0.445 14 L N -1.420 119.877 121.223 0.123 0.000 2.162 14 L HA -0.040 4.301 4.340 0.002 0.000 0.205 14 L C 2.083 178.973 176.870 0.033 0.000 1.086 14 L CA 1.478 56.286 54.840 -0.053 0.000 0.778 14 L CB -1.135 40.893 42.059 -0.053 0.000 0.928 14 L HN 0.744 nan 8.230 nan 0.000 0.446 15 W N 1.244 122.604 121.300 0.100 0.000 2.342 15 W HA -0.204 4.457 4.660 0.002 0.000 0.297 15 W C 1.952 178.541 176.519 0.116 0.000 1.213 15 W CA 1.557 58.997 57.345 0.158 0.000 1.251 15 W CB -0.314 29.268 29.460 0.205 0.000 1.136 15 W HN 0.361 nan 8.180 nan 0.000 0.526 16 G N 0.603 109.505 108.800 0.170 0.000 2.485 16 G HA2 -0.301 3.660 3.960 0.002 0.000 0.221 16 G HA3 -0.301 3.660 3.960 0.002 0.000 0.221 16 G C 1.445 176.355 174.900 0.017 0.000 1.115 16 G CA 0.892 46.042 45.100 0.085 0.000 0.751 16 G HN 0.283 nan 8.290 nan 0.000 0.567 17 K N -0.336 120.078 120.400 0.024 0.000 2.404 17 K HA 0.248 4.570 4.320 0.002 0.000 0.194 17 K C 0.026 176.699 176.600 0.121 0.000 1.023 17 K CA -0.339 56.015 56.287 0.110 0.000 1.094 17 K CB 0.961 33.615 32.500 0.257 0.000 0.841 17 K HN 0.137 nan 8.250 nan 0.000 0.523 18 V N 2.494 122.333 119.914 -0.124 0.000 2.607 18 V HA 0.048 4.169 4.120 0.002 0.000 0.289 18 V C 0.132 176.058 176.094 -0.281 0.000 1.053 18 V CA -0.890 61.234 62.300 -0.293 0.000 0.996 18 V CB 1.252 32.549 31.823 -0.878 0.000 0.995 18 V HN 0.230 nan 8.190 nan 0.000 0.476 19 N N 4.028 122.597 118.700 -0.218 0.000 2.500 19 N HA 0.145 4.886 4.740 0.002 0.000 0.236 19 N C 0.629 176.032 175.510 -0.178 0.000 1.022 19 N CA -0.082 52.877 53.050 -0.152 0.000 0.935 19 N CB 1.634 40.061 38.487 -0.100 0.000 1.147 19 N HN 0.381 nan 8.380 nan 0.000 0.512 20 V N 3.181 123.005 119.914 -0.150 0.000 2.490 20 V HA -0.215 3.906 4.120 0.002 0.000 0.250 20 V C 1.277 177.344 176.094 -0.045 0.000 1.061 20 V CA 1.624 63.873 62.300 -0.085 0.000 1.064 20 V CB -0.340 31.494 31.823 0.019 0.000 0.670 20 V HN 0.565 nan 8.190 nan 0.000 0.461 21 D N -0.033 120.344 120.400 -0.039 0.000 2.084 21 D HA -0.158 4.483 4.640 0.002 0.000 0.194 21 D C 2.265 178.546 176.300 -0.032 0.000 0.990 21 D CA 1.519 55.505 54.000 -0.023 0.000 0.826 21 D CB -0.141 40.648 40.800 -0.018 0.000 0.971 21 D HN 0.536 nan 8.370 nan 0.000 0.453 22 E N -0.020 120.152 120.200 -0.047 0.000 2.046 22 E HA -0.063 4.288 4.350 0.002 0.000 0.190 22 E C 2.263 178.826 176.600 -0.062 0.000 0.982 22 E CA 0.482 56.863 56.400 -0.033 0.000 0.800 22 E CB 0.087 29.782 29.700 -0.008 0.000 0.756 22 E HN 0.055 nan 8.360 nan 0.000 0.449 23 V N 1.072 120.897 119.914 -0.148 0.000 2.515 23 V HA -0.173 3.948 4.120 0.002 0.000 0.250 23 V C 2.296 178.318 176.094 -0.119 0.000 1.058 23 V CA 1.912 64.076 62.300 -0.227 0.000 1.064 23 V CB -0.852 30.762 31.823 -0.348 0.000 0.675 23 V HN 0.393 nan 8.190 nan 0.000 0.461 24 G N 0.175 108.931 108.800 -0.072 0.000 2.421 24 G HA2 -0.136 3.825 3.960 0.002 0.000 0.216 24 G HA3 -0.136 3.825 3.960 0.002 0.000 0.216 24 G C 1.629 176.506 174.900 -0.038 0.000 1.171 24 G CA 0.886 45.961 45.100 -0.042 0.000 0.775 24 G HN 0.567 nan 8.290 nan 0.000 0.543 25 G N 0.067 108.850 108.800 -0.028 0.000 2.408 25 G HA2 -0.107 3.855 3.960 0.002 0.000 0.217 25 G HA3 -0.107 3.855 3.960 0.002 0.000 0.217 25 G C 1.563 176.454 174.900 -0.016 0.000 1.150 25 G CA 1.076 46.167 45.100 -0.016 0.000 0.776 25 G HN 0.502 nan 8.290 nan 0.000 0.542 26 E N 0.162 120.353 120.200 -0.015 0.000 2.072 26 E HA 0.017 4.368 4.350 0.002 0.000 0.190 26 E C 2.885 179.473 176.600 -0.021 0.000 0.982 26 E CA 0.699 57.097 56.400 -0.002 0.000 0.803 26 E CB -0.109 29.620 29.700 0.048 0.000 0.755 26 E HN 0.343 nan 8.360 nan 0.000 0.453 27 A N 1.033 123.829 122.820 -0.040 0.000 1.858 27 A HA -0.188 4.134 4.320 0.002 0.000 0.216 27 A C 2.127 179.693 177.584 -0.030 0.000 1.190 27 A CA 1.224 53.234 52.037 -0.045 0.000 0.617 27 A CB -0.695 18.261 19.000 -0.074 0.000 0.827 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 L N -0.029 121.174 121.223 -0.034 0.000 2.083 28 L HA -0.007 4.334 4.340 0.002 0.000 0.209 28 L C 2.418 179.265 176.870 -0.038 0.000 1.083 28 L CA 2.177 56.997 54.840 -0.033 0.000 0.752 28 L CB -0.847 41.185 42.059 -0.045 0.000 0.899 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 G N -1.039 107.742 108.800 -0.032 0.000 2.402 29 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 29 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 29 G C 1.763 176.641 174.900 -0.036 0.000 1.162 29 G CA 0.664 45.746 45.100 -0.030 0.000 0.777 29 G HN 0.345 nan 8.290 nan 0.000 0.539 30 R N -0.619 119.859 120.500 -0.037 0.000 2.081 30 R HA 0.014 4.356 4.340 0.002 0.000 0.235 30 R C 2.495 178.765 176.300 -0.050 0.000 1.131 30 R CA 1.019 57.086 56.100 -0.055 0.000 0.960 30 R CB -0.518 29.749 30.300 -0.055 0.000 0.856 30 R HN 0.364 nan 8.270 nan 0.000 0.436 31 L N 1.304 122.528 121.223 0.002 0.000 1.971 31 L HA -0.216 4.125 4.340 0.002 0.000 0.215 31 L C 1.966 178.839 176.870 0.006 0.000 1.072 31 L CA 1.806 56.685 54.840 0.066 0.000 0.758 31 L CB -0.433 41.667 42.059 0.069 0.000 0.889 31 L HN 0.159 nan 8.230 nan 0.000 0.433 32 L N -1.633 119.580 121.223 -0.016 0.000 2.265 32 L HA -0.187 4.154 4.340 0.002 0.000 0.215 32 L C 2.231 179.061 176.870 -0.067 0.000 1.117 32 L CA 0.779 55.605 54.840 -0.024 0.000 0.782 32 L CB -0.624 41.429 42.059 -0.010 0.000 0.914 32 L HN 0.228 nan 8.230 nan 0.000 0.441 33 V N -1.395 118.463 119.914 -0.093 0.000 2.492 33 V HA -0.097 4.025 4.120 0.002 0.000 0.241 33 V C 2.276 178.248 176.094 -0.204 0.000 1.041 33 V CA 0.735 62.965 62.300 -0.116 0.000 1.057 33 V CB 0.564 32.332 31.823 -0.092 0.000 0.711 33 V HN 0.106 nan 8.190 nan 0.000 0.468 34 V N -1.055 118.670 119.914 -0.316 0.000 2.323 34 V HA -0.139 3.982 4.120 0.002 0.000 0.244 34 V C 0.900 176.495 176.094 -0.833 0.000 1.041 34 V CA 1.446 63.390 62.300 -0.594 0.000 1.025 34 V CB -0.559 30.816 31.823 -0.746 0.000 0.656 34 V HN 0.612 nan 8.190 nan 0.000 0.451 35 Y N 0.335 120.394 120.300 -0.402 0.000 2.960 35 Y HA 0.387 4.938 4.550 0.002 0.000 0.343 35 Y C -1.563 173.816 175.900 -0.867 0.000 1.106 35 Y CA -3.139 54.381 58.100 -0.966 0.000 1.221 35 Y CB -0.082 37.711 38.460 -1.112 0.000 1.232 35 Y HN 0.184 nan 8.280 nan 0.000 0.577 36 P HA -0.243 nan 4.420 nan 0.000 0.217 36 P C 1.225 178.519 177.300 -0.010 0.000 1.148 36 P CA 1.899 64.942 63.100 -0.096 0.000 0.834 36 P CB -0.085 31.641 31.700 0.043 0.000 0.783 37 W N 0.690 122.042 121.300 0.087 0.000 2.525 37 W HA -0.061 4.600 4.660 0.001 0.000 0.259 37 W C 1.580 178.124 176.519 0.042 0.000 1.253 37 W CA 1.439 58.806 57.345 0.037 0.000 1.262 37 W CB -2.447 27.026 29.460 0.022 0.000 1.122 37 W HN -0.037 nan 8.180 nan 0.000 0.607 38 T N -1.598 112.877 114.554 -0.131 0.000 3.051 38 T HA -0.135 4.216 4.350 0.002 0.000 0.269 38 T C 1.467 176.309 174.700 0.235 0.000 1.127 38 T CA 1.342 63.511 62.100 0.115 0.000 1.107 38 T CB -0.484 68.421 68.868 0.061 0.000 0.898 38 T HN 0.475 nan 8.240 nan 0.000 0.517 39 Q N 1.055 120.932 119.800 0.129 0.000 2.364 39 Q HA -0.041 4.300 4.340 0.002 0.000 0.207 39 Q C 2.509 178.505 176.000 -0.007 0.000 0.970 39 Q CA 0.857 56.756 55.803 0.160 0.000 0.888 39 Q CB -0.298 28.494 28.738 0.091 0.000 0.951 39 Q HN 0.759 nan 8.270 nan 0.000 0.469 40 R N 0.112 120.510 120.500 -0.170 0.000 2.170 40 R HA -0.169 4.172 4.340 0.002 0.000 0.242 40 R C 1.000 176.965 176.300 -0.558 0.000 1.145 40 R CA 1.593 57.458 56.100 -0.391 0.000 0.984 40 R CB -0.502 29.453 30.300 -0.575 0.000 0.869 40 R HN 0.230 nan 8.270 nan 0.000 0.455 41 F N -0.247 119.438 119.950 -0.441 0.000 2.754 41 F HA 0.250 4.778 4.527 0.002 0.000 0.297 41 F C 0.412 175.588 175.800 -1.041 0.000 1.122 41 F CA -0.050 57.472 58.000 -0.797 0.000 1.400 41 F CB 0.359 38.705 39.000 -1.090 0.000 1.117 41 F HN -0.129 nan 8.300 nan 0.000 0.587 42 F N -0.043 119.779 119.950 -0.213 0.000 2.739 42 F HA 0.300 4.828 4.527 0.002 0.000 0.345 42 F C 1.168 176.799 175.800 -0.281 0.000 1.373 42 F CA -0.512 57.135 58.000 -0.589 0.000 1.160 42 F CB 0.023 38.431 39.000 -0.987 0.000 1.137 42 F HN -0.139 nan 8.300 nan 0.000 0.524 43 E N 0.114 120.299 120.200 -0.026 0.000 2.158 43 E HA -0.117 4.234 4.350 0.002 0.000 0.191 43 E C 2.201 178.874 176.600 0.122 0.000 0.982 43 E CA 1.239 57.663 56.400 0.040 0.000 0.823 43 E CB -0.041 29.661 29.700 0.002 0.000 0.766 43 E HN 0.460 nan 8.360 nan 0.000 0.468 44 S N -0.103 115.703 115.700 0.176 0.000 2.515 44 S HA 0.002 4.473 4.470 0.002 0.000 0.231 44 S C 1.812 176.647 174.600 0.391 0.000 0.987 44 S CA 0.203 58.551 58.200 0.247 0.000 0.936 44 S CB -0.658 62.684 63.200 0.238 0.000 0.766 44 S HN 0.199 nan 8.310 nan 0.000 0.528 45 F N 2.093 122.100 119.950 0.095 0.000 2.367 45 F HA 0.293 4.821 4.527 0.002 0.000 0.298 45 F C 2.012 177.841 175.800 0.049 0.000 1.094 45 F CA 0.216 58.261 58.000 0.075 0.000 1.409 45 F CB 0.002 39.055 39.000 0.088 0.000 1.064 45 F HN 0.613 nan 8.300 nan 0.000 0.528 46 G N 0.202 109.147 108.800 0.241 0.000 2.250 46 G HA2 -0.192 3.769 3.960 0.002 0.000 0.196 46 G HA3 -0.192 3.769 3.960 0.002 0.000 0.196 46 G C -1.669 173.299 174.900 0.114 0.000 1.308 46 G CA -0.466 44.715 45.100 0.136 0.000 1.207 46 G HN 0.084 nan 8.290 nan 0.000 0.505 47 D N 0.970 121.420 120.400 0.084 0.000 2.316 47 D HA 0.579 5.220 4.640 0.002 0.000 0.245 47 D C 0.931 177.269 176.300 0.063 0.000 1.171 47 D CA -0.232 53.805 54.000 0.062 0.000 0.856 47 D CB 0.442 41.268 40.800 0.043 0.000 1.090 47 D HN 0.488 nan 8.370 nan 0.000 0.476 48 L N 2.861 124.119 121.223 0.059 0.000 3.289 48 L HA 0.240 4.581 4.340 0.002 0.000 0.291 48 L C 1.481 178.370 176.870 0.032 0.000 1.279 48 L CA -0.325 54.545 54.840 0.050 0.000 1.025 48 L CB 0.439 42.537 42.059 0.066 0.000 1.413 48 L HN 0.231 nan 8.230 nan 0.000 0.593 49 S N -0.126 115.591 115.700 0.028 0.000 2.447 49 S HA -0.035 4.436 4.470 0.002 0.000 0.233 49 S C 1.037 175.644 174.600 0.012 0.000 1.006 49 S CA 1.345 59.557 58.200 0.020 0.000 0.957 49 S CB -0.147 63.065 63.200 0.019 0.000 0.773 49 S HN 0.704 nan 8.310 nan 0.000 0.507 50 T N -2.646 111.913 114.554 0.009 0.000 2.883 50 T HA 0.431 4.782 4.350 0.002 0.000 0.301 50 T C -2.839 171.858 174.700 -0.005 0.000 1.158 50 T CA -1.851 60.248 62.100 -0.000 0.000 1.007 50 T CB 1.769 70.637 68.868 -0.000 0.000 1.186 50 T HN -0.315 nan 8.240 nan 0.000 0.499 51 P HA -0.147 nan 4.420 nan 0.000 0.215 51 P C 1.169 178.460 177.300 -0.016 0.000 1.163 51 P CA 1.515 64.600 63.100 -0.024 0.000 0.894 51 P CB -0.033 31.647 31.700 -0.033 0.000 0.791 52 D N -0.147 120.245 120.400 -0.013 0.000 2.104 52 D HA -0.183 4.458 4.640 0.002 0.000 0.194 52 D C 1.917 178.216 176.300 -0.002 0.000 0.994 52 D CA 1.746 55.740 54.000 -0.009 0.000 0.830 52 D CB -0.898 39.898 40.800 -0.008 0.000 0.959 52 D HN 0.149 nan 8.370 nan 0.000 0.452 53 A N 0.927 123.749 122.820 0.003 0.000 2.015 53 A HA -0.048 4.274 4.320 0.002 0.000 0.219 53 A C 2.571 180.167 177.584 0.019 0.000 1.163 53 A CA 0.891 52.936 52.037 0.013 0.000 0.646 53 A CB -0.460 18.551 19.000 0.018 0.000 0.806 53 A HN 0.164 nan 8.150 nan 0.000 0.448 54 V N -0.346 119.576 119.914 0.013 0.000 2.331 54 V HA -0.178 3.943 4.120 0.002 0.000 0.242 54 V C 2.540 178.639 176.094 0.009 0.000 1.034 54 V CA 1.659 63.969 62.300 0.016 0.000 1.027 54 V CB -0.603 31.222 31.823 0.004 0.000 0.667 54 V HN 0.463 nan 8.190 nan 0.000 0.457 55 M N 0.821 120.419 119.600 -0.003 0.000 2.279 55 M HA -0.052 4.429 4.480 0.002 0.000 0.264 55 M C 2.128 178.427 176.300 -0.002 0.000 1.062 55 M CA 1.883 57.179 55.300 -0.006 0.000 1.099 55 M CB -1.728 30.864 32.600 -0.014 0.000 1.394 55 M HN 0.442 nan 8.290 nan 0.000 0.426 56 G N -0.113 108.687 108.800 0.001 0.000 2.603 56 G HA2 -0.106 3.856 3.960 0.002 0.000 0.214 56 G HA3 -0.106 3.856 3.960 0.002 0.000 0.214 56 G C 0.796 175.697 174.900 0.002 0.000 1.140 56 G CA -0.217 44.883 45.100 -0.000 0.000 0.800 56 G HN 0.429 nan 8.290 nan 0.000 0.533 57 N N 1.763 120.470 118.700 0.013 0.000 2.429 57 N HA 0.045 4.786 4.740 0.002 0.000 0.271 57 N C -1.062 174.445 175.510 -0.005 0.000 1.272 57 N CA -1.290 51.770 53.050 0.016 0.000 0.921 57 N CB 1.845 40.365 38.487 0.055 0.000 1.128 57 N HN 0.041 nan 8.380 nan 0.000 0.481 58 P HA -0.122 nan 4.420 nan 0.000 0.220 58 P C 0.800 178.041 177.300 -0.099 0.000 1.148 58 P CA 1.221 64.291 63.100 -0.049 0.000 0.803 58 P CB 0.453 32.125 31.700 -0.047 0.000 0.782 59 K N -0.316 119.981 120.400 -0.172 0.000 2.097 59 K HA -0.044 4.277 4.320 0.002 0.000 0.205 59 K C 2.094 178.488 176.600 -0.343 0.000 1.050 59 K CA 0.908 56.934 56.287 -0.436 0.000 0.938 59 K CB -0.465 31.538 32.500 -0.828 0.000 0.718 59 K HN -0.026 nan 8.250 nan 0.000 0.442 60 V N 1.288 121.178 119.914 -0.041 0.000 2.307 60 V HA -0.245 3.876 4.120 0.002 0.000 0.245 60 V C 1.934 178.064 176.094 0.061 0.000 1.045 60 V CA 1.712 64.090 62.300 0.130 0.000 1.024 60 V CB -0.272 31.616 31.823 0.108 0.000 0.651 60 V HN 0.204 nan 8.190 nan 0.000 0.449 61 K N 0.576 120.983 120.400 0.011 0.000 2.057 61 K HA -0.089 4.232 4.320 0.002 0.000 0.207 61 K C 2.160 178.765 176.600 0.008 0.000 1.049 61 K CA 1.615 57.904 56.287 0.002 0.000 0.931 61 K CB -0.653 31.841 32.500 -0.009 0.000 0.714 61 K HN 0.475 nan 8.250 nan 0.000 0.440 62 A N -0.201 122.618 122.820 -0.002 0.000 1.968 62 A HA -0.157 4.164 4.320 0.002 0.000 0.217 62 A C 1.953 179.580 177.584 0.073 0.000 1.169 62 A CA 1.567 53.611 52.037 0.011 0.000 0.638 62 A CB -0.621 18.364 19.000 -0.026 0.000 0.812 62 A HN 0.385 nan 8.150 nan 0.000 0.446 63 H N -0.103 118.970 119.070 0.005 0.000 2.389 63 H HA 0.022 4.579 4.556 0.002 0.000 0.299 63 H C 2.169 177.545 175.328 0.081 0.000 1.081 63 H CA 1.551 57.656 56.048 0.096 0.000 1.345 63 H CB -0.579 29.325 29.762 0.236 0.000 1.393 63 H HN 0.318 nan 8.280 nan 0.000 0.520 64 G N 0.772 109.566 108.800 -0.010 0.000 2.440 64 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 64 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 64 G C 1.784 176.657 174.900 -0.045 0.000 1.154 64 G CA 0.776 45.841 45.100 -0.058 0.000 0.767 64 G HN 0.323 nan 8.290 nan 0.000 0.552 65 K N 0.804 121.197 120.400 -0.011 0.000 2.148 65 K HA -0.019 4.303 4.320 0.002 0.000 0.204 65 K C 2.368 178.986 176.600 0.029 0.000 1.050 65 K CA 1.281 57.576 56.287 0.014 0.000 0.942 65 K CB -0.190 32.321 32.500 0.018 0.000 0.724 65 K HN 0.351 nan 8.250 nan 0.000 0.446 66 K N 0.261 120.667 120.400 0.009 0.000 2.057 66 K HA -0.059 4.263 4.320 0.002 0.000 0.206 66 K C 2.002 178.615 176.600 0.022 0.000 1.050 66 K CA 0.909 57.215 56.287 0.031 0.000 0.935 66 K CB 0.123 32.659 32.500 0.060 0.000 0.715 66 K HN -0.101 nan 8.250 nan 0.000 0.439 67 V N 1.446 121.312 119.914 -0.079 0.000 2.270 67 V HA -0.239 3.882 4.120 0.002 0.000 0.245 67 V C 2.274 178.422 176.094 0.089 0.000 1.043 67 V CA 1.339 63.618 62.300 -0.036 0.000 1.014 67 V CB -0.345 31.377 31.823 -0.169 0.000 0.645 67 V HN 0.397 nan 8.190 nan 0.000 0.447 68 L N 0.423 121.697 121.223 0.086 0.000 2.201 68 L HA -0.075 4.266 4.340 0.002 0.000 0.212 68 L C 2.448 179.514 176.870 0.327 0.000 1.105 68 L CA 1.982 56.943 54.840 0.202 0.000 0.775 68 L CB -1.627 40.508 42.059 0.127 0.000 0.913 68 L HN 0.482 nan 8.230 nan 0.000 0.440 69 G N -0.364 108.567 108.800 0.218 0.000 2.484 69 G HA2 -0.269 3.692 3.960 0.002 0.000 0.215 69 G HA3 -0.269 3.692 3.960 0.002 0.000 0.215 69 G C 1.742 176.782 174.900 0.233 0.000 1.219 69 G CA 0.931 46.156 45.100 0.209 0.000 0.791 69 G HN 0.465 nan 8.290 nan 0.000 0.550 70 A N 0.199 123.149 122.820 0.217 0.000 1.948 70 A HA -0.030 4.291 4.320 0.002 0.000 0.220 70 A C 2.205 179.995 177.584 0.344 0.000 1.177 70 A CA 1.813 53.995 52.037 0.242 0.000 0.636 70 A CB -0.594 18.566 19.000 0.266 0.000 0.815 70 A HN 0.453 nan 8.150 nan 0.000 0.449 71 F N 0.544 120.614 119.950 0.200 0.000 2.075 71 F HA -0.154 4.374 4.527 0.002 0.000 0.297 71 F C 2.725 178.588 175.800 0.105 0.000 1.113 71 F CA 1.945 60.041 58.000 0.159 0.000 1.218 71 F CB -0.541 38.495 39.000 0.061 0.000 0.984 71 F HN 0.220 nan 8.300 nan 0.000 0.472 72 S N 0.149 116.081 115.700 0.386 0.000 2.372 72 S HA -0.260 4.211 4.470 0.002 0.000 0.227 72 S C 1.706 176.368 174.600 0.103 0.000 1.044 72 S CA 2.041 60.436 58.200 0.326 0.000 1.050 72 S CB -0.648 62.903 63.200 0.584 0.000 0.901 72 S HN 0.524 nan 8.310 nan 0.000 0.447 73 D N 0.249 120.709 120.400 0.100 0.000 2.219 73 D HA 0.016 4.658 4.640 0.002 0.000 0.205 73 D C 1.986 178.268 176.300 -0.031 0.000 0.970 73 D CA 1.064 55.088 54.000 0.039 0.000 0.851 73 D CB -0.904 39.902 40.800 0.010 0.000 0.943 73 D HN 0.534 nan 8.370 nan 0.000 0.488 74 G N 0.466 109.193 108.800 -0.122 0.000 2.484 74 G HA2 -0.132 3.829 3.960 0.002 0.000 0.218 74 G HA3 -0.132 3.829 3.960 0.002 0.000 0.218 74 G C 1.549 176.360 174.900 -0.147 0.000 1.130 74 G CA -0.032 44.951 45.100 -0.196 0.000 0.784 74 G HN 0.267 nan 8.290 nan 0.000 0.543 75 L N 0.445 121.517 121.223 -0.251 0.000 2.551 75 L HA 0.126 4.467 4.340 0.002 0.000 0.228 75 L C 2.723 179.493 176.870 -0.167 0.000 1.153 75 L CA 0.490 55.145 54.840 -0.307 0.000 0.851 75 L CB 0.027 41.788 42.059 -0.496 0.000 0.959 75 L HN 0.314 nan 8.230 nan 0.000 0.451 76 A N -1.715 121.065 122.820 -0.068 0.000 2.348 76 A HA 0.065 4.386 4.320 0.002 0.000 0.224 76 A C 0.416 177.770 177.584 -0.382 0.000 1.227 76 A CA 0.102 52.048 52.037 -0.153 0.000 0.885 76 A CB -0.275 18.667 19.000 -0.097 0.000 0.933 76 A HN 0.467 nan 8.150 nan 0.000 0.506 77 H N -1.564 117.409 119.070 -0.161 0.000 2.790 77 H HA 0.285 4.843 4.556 0.002 0.000 0.232 77 H C 0.568 175.811 175.328 -0.142 0.000 1.313 77 H CA -0.590 55.367 56.048 -0.151 0.000 1.011 77 H CB 0.074 29.725 29.762 -0.185 0.000 2.105 77 H HN 0.168 nan 8.280 nan 0.000 0.580 78 L N 0.556 121.739 121.223 -0.067 0.000 2.450 78 L HA -0.086 4.255 4.340 0.002 0.000 0.224 78 L C 0.854 177.683 176.870 -0.069 0.000 1.149 78 L CA 1.572 56.356 54.840 -0.093 0.000 0.816 78 L CB 0.049 42.026 42.059 -0.138 0.000 0.932 78 L HN 0.388 nan 8.230 nan 0.000 0.449 79 D N -1.576 118.790 120.400 -0.056 0.000 2.369 79 D HA 0.082 4.724 4.640 0.002 0.000 0.211 79 D C 0.198 176.480 176.300 -0.031 0.000 1.077 79 D CA 0.240 54.213 54.000 -0.045 0.000 0.842 79 D CB 0.222 40.991 40.800 -0.052 0.000 0.947 79 D HN 0.219 nan 8.370 nan 0.000 0.509 80 N N 0.461 119.148 118.700 -0.021 0.000 2.820 80 N HA 0.052 4.793 4.740 0.002 0.000 0.209 80 N C 0.556 176.051 175.510 -0.025 0.000 1.406 80 N CA -0.002 53.034 53.050 -0.022 0.000 0.916 80 N CB -0.139 38.339 38.487 -0.015 0.000 1.532 80 N HN -0.164 nan 8.380 nan 0.000 0.559 81 L N -0.091 121.128 121.223 -0.008 0.000 2.141 81 L HA -0.011 4.331 4.340 0.002 0.000 0.209 81 L C 2.116 179.039 176.870 0.088 0.000 1.094 81 L CA 0.769 55.648 54.840 0.064 0.000 0.763 81 L CB -0.164 41.952 42.059 0.096 0.000 0.908 81 L HN 0.252 nan 8.230 nan 0.000 0.437 82 K N 0.815 121.212 120.400 -0.005 0.000 2.001 82 K HA -0.144 4.177 4.320 0.002 0.000 0.214 82 K C 2.040 178.637 176.600 -0.005 0.000 1.050 82 K CA 1.755 58.005 56.287 -0.063 0.000 0.934 82 K CB -0.888 31.479 32.500 -0.222 0.000 0.718 82 K HN 0.268 nan 8.250 nan 0.000 0.443 83 G N -1.245 107.530 108.800 -0.041 0.000 2.422 83 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 83 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 83 G C 1.419 176.251 174.900 -0.113 0.000 1.140 83 G CA 1.380 46.454 45.100 -0.043 0.000 0.775 83 G HN 0.360 nan 8.290 nan 0.000 0.545 84 T N 0.500 114.923 114.554 -0.219 0.000 2.821 84 T HA 0.006 4.357 4.350 0.002 0.000 0.267 84 T C 1.592 175.961 174.700 -0.551 0.000 1.046 84 T CA 0.649 62.442 62.100 -0.512 0.000 1.139 84 T CB -0.237 68.150 68.868 -0.800 0.000 0.871 84 T HN 0.310 nan 8.240 nan 0.000 0.454 85 F N 0.583 120.481 119.950 -0.087 0.000 2.664 85 F HA 0.486 5.015 4.527 0.002 0.000 0.303 85 F C 2.112 177.917 175.800 0.009 0.000 1.092 85 F CA -0.538 57.427 58.000 -0.058 0.000 1.305 85 F CB -0.182 38.760 39.000 -0.097 0.000 1.054 85 F HN 0.080 nan 8.300 nan 0.000 0.565 86 A N 0.448 123.356 122.820 0.147 0.000 1.859 86 A HA -0.233 4.088 4.320 0.002 0.000 0.217 86 A C 2.277 179.936 177.584 0.124 0.000 1.198 86 A CA 2.694 54.824 52.037 0.155 0.000 0.629 86 A CB -1.211 17.858 19.000 0.115 0.000 0.830 86 A HN 0.320 nan 8.150 nan 0.000 0.446 87 T N -0.249 114.356 114.554 0.085 0.000 2.788 87 T HA -0.091 4.260 4.350 0.002 0.000 0.268 87 T C 1.745 176.517 174.700 0.120 0.000 1.044 87 T CA 1.356 63.501 62.100 0.076 0.000 1.139 87 T CB -0.279 68.615 68.868 0.042 0.000 0.867 87 T HN 0.193 nan 8.240 nan 0.000 0.454 88 L N 1.145 122.472 121.223 0.173 0.000 2.141 88 L HA 0.106 4.447 4.340 0.002 0.000 0.209 88 L C 2.653 179.719 176.870 0.326 0.000 1.094 88 L CA 1.276 56.280 54.840 0.273 0.000 0.763 88 L CB -1.074 41.176 42.059 0.318 0.000 0.908 88 L HN 0.206 nan 8.230 nan 0.000 0.437 89 S N -0.836 115.002 115.700 0.230 0.000 2.368 89 S HA -0.171 4.300 4.470 0.002 0.000 0.224 89 S C 1.817 176.504 174.600 0.146 0.000 1.029 89 S CA 1.319 59.660 58.200 0.235 0.000 0.988 89 S CB -0.122 63.223 63.200 0.242 0.000 0.838 89 S HN 0.581 nan 8.310 nan 0.000 0.462 90 E N 0.554 120.813 120.200 0.097 0.000 2.077 90 E HA -0.161 4.190 4.350 0.002 0.000 0.193 90 E C 2.132 178.737 176.600 0.009 0.000 0.989 90 E CA 1.237 57.655 56.400 0.030 0.000 0.800 90 E CB -0.379 29.343 29.700 0.037 0.000 0.746 90 E HN 0.420 nan 8.360 nan 0.000 0.452 91 L N 0.982 122.241 121.223 0.060 0.000 2.012 91 L HA -0.194 4.147 4.340 0.002 0.000 0.210 91 L C 2.075 178.936 176.870 -0.015 0.000 1.073 91 L CA 2.039 56.892 54.840 0.022 0.000 0.748 91 L CB -0.507 41.573 42.059 0.034 0.000 0.891 91 L HN 0.066 nan 8.230 nan 0.000 0.431 92 H N -2.197 116.901 119.070 0.047 0.000 2.421 92 H HA -0.152 4.405 4.556 0.002 0.000 0.298 92 H C 2.314 177.608 175.328 -0.056 0.000 1.087 92 H CA 1.672 57.793 56.048 0.122 0.000 1.330 92 H CB -0.443 29.570 29.762 0.418 0.000 1.388 92 H HN 0.547 nan 8.280 nan 0.000 0.526 93 C N 0.299 119.416 119.300 -0.306 0.000 2.675 93 C HA -0.092 4.369 4.460 0.002 0.000 0.285 93 C C 2.294 177.111 174.990 -0.289 0.000 1.282 93 C CA 0.988 59.560 59.018 -0.743 0.000 1.708 93 C CB -0.462 26.642 27.740 -1.060 0.000 2.134 93 C HN 0.555 nan 8.230 nan 0.000 0.494 94 D N 0.149 120.447 120.400 -0.171 0.000 2.178 94 D HA -0.063 4.578 4.640 0.002 0.000 0.202 94 D C 2.071 178.348 176.300 -0.038 0.000 0.974 94 D CA 1.313 55.276 54.000 -0.062 0.000 0.841 94 D CB -0.193 40.618 40.800 0.018 0.000 0.953 94 D HN 0.466 nan 8.370 nan 0.000 0.478 95 K N -0.590 119.786 120.400 -0.039 0.000 2.286 95 K HA 0.270 4.591 4.320 0.002 0.000 0.203 95 K C 2.009 178.595 176.600 -0.023 0.000 1.078 95 K CA 0.133 56.404 56.287 -0.026 0.000 0.957 95 K CB 0.230 32.714 32.500 -0.027 0.000 1.018 95 K HN 0.001 nan 8.250 nan 0.000 0.484 96 L N -0.053 121.147 121.223 -0.039 0.000 2.375 96 L HA 0.313 4.654 4.340 0.002 0.000 0.215 96 L C 0.479 177.376 176.870 0.045 0.000 1.108 96 L CA 0.276 55.102 54.840 -0.023 0.000 0.830 96 L CB -0.310 41.683 42.059 -0.110 0.000 0.959 96 L HN 0.119 nan 8.230 nan 0.000 0.457 97 A N 0.713 123.562 122.820 0.048 0.000 2.610 97 A HA -0.136 4.185 4.320 0.002 0.000 0.299 97 A C 0.075 177.781 177.584 0.204 0.000 1.487 97 A CA 0.265 52.366 52.037 0.106 0.000 0.743 97 A CB -2.255 16.798 19.000 0.089 0.000 1.070 97 A HN 0.105 nan 8.150 nan 0.000 0.439 98 V N 1.706 121.706 119.914 0.143 0.000 2.383 98 V HA 0.358 4.479 4.120 0.002 0.000 0.275 98 V C 0.575 176.657 176.094 -0.020 0.000 1.036 98 V CA -0.054 62.184 62.300 -0.105 0.000 0.889 98 V CB 1.596 33.278 31.823 -0.235 0.000 0.985 98 V HN 0.716 nan 8.190 nan 0.000 0.459 99 D N 7.392 127.776 120.400 -0.028 0.000 2.417 99 D HA 0.135 4.776 4.640 0.002 0.000 0.250 99 D C -1.590 174.415 176.300 -0.491 0.000 1.166 99 D CA -1.801 52.119 54.000 -0.134 0.000 0.881 99 D CB 1.801 42.605 40.800 0.006 0.000 1.164 99 D HN 0.223 nan 8.370 nan 0.000 0.467 100 P HA -0.123 nan 4.420 nan 0.000 0.226 100 P C 0.846 177.838 177.300 -0.513 0.000 1.146 100 P CA 0.674 63.282 63.100 -0.819 0.000 0.773 100 P CB 0.277 31.640 31.700 -0.562 0.000 0.772 101 E N 0.424 120.427 120.200 -0.328 0.000 2.204 101 E HA -0.177 4.174 4.350 0.002 0.000 0.195 101 E C 1.490 177.986 176.600 -0.172 0.000 0.990 101 E CA 1.400 57.698 56.400 -0.170 0.000 0.821 101 E CB -1.085 28.565 29.700 -0.083 0.000 0.750 101 E HN 0.265 nan 8.360 nan 0.000 0.477 102 N N -1.013 117.520 118.700 -0.279 0.000 2.223 102 N HA -0.119 4.622 4.740 0.002 0.000 0.185 102 N C 1.043 176.473 175.510 -0.133 0.000 1.016 102 N CA 1.090 54.010 53.050 -0.217 0.000 0.863 102 N CB -0.162 38.151 38.487 -0.291 0.000 0.983 102 N HN 0.144 nan 8.380 nan 0.000 0.429 103 F N 0.925 120.818 119.950 -0.094 0.000 2.186 103 F HA 0.012 4.540 4.527 0.002 0.000 0.299 103 F C 2.224 177.974 175.800 -0.084 0.000 1.090 103 F CA 0.770 58.704 58.000 -0.110 0.000 1.307 103 F CB -0.520 38.387 39.000 -0.155 0.000 1.019 103 F HN -0.069 nan 8.300 nan 0.000 0.489 104 R N 0.034 120.570 120.500 0.061 0.000 2.073 104 R HA -0.020 4.321 4.340 0.002 0.000 0.229 104 R C 2.252 178.536 176.300 -0.027 0.000 1.120 104 R CA 0.839 56.950 56.100 0.018 0.000 0.967 104 R CB -0.522 29.773 30.300 -0.008 0.000 0.862 104 R HN 0.264 nan 8.270 nan 0.000 0.436 105 L N 0.369 121.533 121.223 -0.098 0.000 2.012 105 L HA -0.214 4.127 4.340 0.002 0.000 0.210 105 L C 2.366 179.192 176.870 -0.074 0.000 1.073 105 L CA 0.942 55.654 54.840 -0.213 0.000 0.748 105 L CB -0.558 41.252 42.059 -0.415 0.000 0.891 105 L HN 0.207 nan 8.230 nan 0.000 0.431 106 L N 0.473 121.684 121.223 -0.020 0.000 2.012 106 L HA -0.125 4.216 4.340 0.002 0.000 0.210 106 L C 2.408 179.280 176.870 0.003 0.000 1.073 106 L CA 2.219 57.068 54.840 0.014 0.000 0.748 106 L CB -1.131 40.954 42.059 0.044 0.000 0.891 106 L HN 0.171 nan 8.230 nan 0.000 0.431 107 G N -0.672 108.139 108.800 0.017 0.000 2.476 107 G HA2 -0.368 3.593 3.960 0.002 0.000 0.218 107 G HA3 -0.368 3.593 3.960 0.002 0.000 0.218 107 G C 1.471 176.401 174.900 0.051 0.000 1.164 107 G CA 1.061 46.181 45.100 0.033 0.000 0.768 107 G HN 0.478 nan 8.290 nan 0.000 0.560 108 N N 0.188 118.921 118.700 0.055 0.000 2.142 108 N HA -0.078 4.663 4.740 0.002 0.000 0.186 108 N C 2.379 177.937 175.510 0.081 0.000 1.023 108 N CA 1.073 54.171 53.050 0.081 0.000 0.852 108 N CB -0.564 37.974 38.487 0.084 0.000 0.998 108 N HN 0.200 nan 8.380 nan 0.000 0.424 109 V N 1.569 121.529 119.914 0.077 0.000 2.295 109 V HA -0.194 3.927 4.120 0.002 0.000 0.246 109 V C 2.406 178.504 176.094 0.006 0.000 1.049 109 V CA 1.081 63.418 62.300 0.062 0.000 1.024 109 V CB -0.579 31.292 31.823 0.080 0.000 0.648 109 V HN 0.197 nan 8.190 nan 0.000 0.447 110 L N 0.166 121.377 121.223 -0.020 0.000 2.013 110 L HA -0.177 4.164 4.340 0.002 0.000 0.212 110 L C 2.390 179.227 176.870 -0.055 0.000 1.073 110 L CA 2.019 56.820 54.840 -0.065 0.000 0.753 110 L CB -0.705 41.275 42.059 -0.131 0.000 0.890 110 L HN 0.154 nan 8.230 nan 0.000 0.432 111 V N -1.253 118.670 119.914 0.014 0.000 2.332 111 V HA -0.369 3.753 4.120 0.002 0.000 0.248 111 V C 2.644 178.696 176.094 -0.070 0.000 1.055 111 V CA 1.898 64.222 62.300 0.040 0.000 1.038 111 V CB -0.868 31.081 31.823 0.209 0.000 0.651 111 V HN 0.653 nan 8.190 nan 0.000 0.450 112 C N -0.900 118.395 119.300 -0.009 0.000 2.440 112 C HA -0.081 4.380 4.460 0.002 0.000 0.278 112 C C 2.747 177.714 174.990 -0.038 0.000 1.295 112 C CA 0.700 59.712 59.018 -0.010 0.000 1.738 112 C CB -0.760 26.985 27.740 0.009 0.000 1.987 112 C HN 0.442 nan 8.230 nan 0.000 0.492 113 V N 0.959 120.843 119.914 -0.051 0.000 2.307 113 V HA -0.205 3.916 4.120 0.002 0.000 0.245 113 V C 2.339 178.408 176.094 -0.043 0.000 1.045 113 V CA 1.839 64.143 62.300 0.007 0.000 1.024 113 V CB -0.585 31.203 31.823 -0.059 0.000 0.651 113 V HN 0.543 nan 8.190 nan 0.000 0.449 114 L N 0.057 121.117 121.223 -0.272 0.000 2.046 114 L HA -0.179 4.162 4.340 0.002 0.000 0.208 114 L C 2.732 179.273 176.870 -0.548 0.000 1.077 114 L CA 1.632 56.213 54.840 -0.432 0.000 0.747 114 L CB -0.841 40.782 42.059 -0.726 0.000 0.896 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -0.598 121.781 122.820 -0.736 0.000 1.877 115 A HA -0.309 4.012 4.320 0.002 0.000 0.216 115 A C 2.143 179.732 177.584 0.008 0.000 1.186 115 A CA 2.004 53.851 52.037 -0.317 0.000 0.620 115 A CB -0.860 18.134 19.000 -0.011 0.000 0.822 115 A HN 0.503 nan 8.150 nan 0.000 0.443 116 H N -0.604 118.426 119.070 -0.066 0.000 2.319 116 H HA -0.179 4.378 4.556 0.002 0.000 0.297 116 H C 1.983 177.249 175.328 -0.104 0.000 1.097 116 H CA 2.390 58.412 56.048 -0.043 0.000 1.285 116 H CB -0.378 29.381 29.762 -0.005 0.000 1.368 116 H HN 0.697 nan 8.280 nan 0.000 0.495 117 H N -1.893 117.002 119.070 -0.290 0.000 2.343 117 H HA -0.056 4.501 4.556 0.002 0.000 0.303 117 H C 1.400 176.407 175.328 -0.534 0.000 1.068 117 H CA 1.336 57.084 56.048 -0.499 0.000 1.359 117 H CB -0.040 29.360 29.762 -0.604 0.000 1.402 117 H HN 0.378 nan 8.280 nan 0.000 0.515 118 F N 0.442 120.379 119.950 -0.021 0.000 2.727 118 F HA 0.157 4.685 4.527 0.002 0.000 0.302 118 F C 1.981 177.808 175.800 0.045 0.000 1.097 118 F CA 0.242 58.251 58.000 0.015 0.000 1.330 118 F CB 0.228 39.261 39.000 0.055 0.000 1.084 118 F HN 0.212 nan 8.300 nan 0.000 0.578 119 G N 2.210 111.097 108.800 0.146 0.000 2.700 119 G HA2 -0.489 3.472 3.960 0.002 0.000 0.350 119 G HA3 -0.489 3.472 3.960 0.002 0.000 0.350 119 G C 1.625 176.637 174.900 0.185 0.000 1.250 119 G CA 1.297 46.469 45.100 0.122 0.000 0.978 119 G HN 0.383 nan 8.290 nan 0.000 0.551 120 K N 0.446 120.925 120.400 0.132 0.000 2.077 120 K HA -0.240 4.081 4.320 0.002 0.000 0.213 120 K C 2.181 178.867 176.600 0.143 0.000 1.051 120 K CA 2.199 58.556 56.287 0.116 0.000 0.929 120 K CB -0.469 32.080 32.500 0.082 0.000 0.715 120 K HN 0.614 nan 8.250 nan 0.000 0.451 121 E N 0.224 120.535 120.200 0.185 0.000 2.209 121 E HA -0.131 4.221 4.350 0.002 0.000 0.196 121 E C 0.193 176.904 176.600 0.185 0.000 0.993 121 E CA 0.595 57.100 56.400 0.175 0.000 0.819 121 E CB -0.085 29.750 29.700 0.225 0.000 0.745 121 E HN 0.262 nan 8.360 nan 0.000 0.477 122 F N 1.997 121.996 119.950 0.080 0.000 2.640 122 F HA 0.086 4.614 4.527 0.002 0.000 0.354 122 F C 0.220 176.054 175.800 0.056 0.000 1.213 122 F CA -0.331 57.702 58.000 0.056 0.000 1.314 122 F CB -0.456 38.599 39.000 0.091 0.000 1.679 122 F HN -0.205 nan 8.300 nan 0.000 0.622 123 T N 1.260 115.743 114.554 -0.117 0.000 2.860 123 T HA 0.197 4.548 4.350 0.002 0.000 0.299 123 T C -1.543 173.033 174.700 -0.207 0.000 1.045 123 T CA -1.500 60.537 62.100 -0.106 0.000 1.071 123 T CB 1.274 70.108 68.868 -0.056 0.000 0.985 123 T HN 0.145 nan 8.240 nan 0.000 0.537 124 P HA -0.067 nan 4.420 nan 0.000 0.216 124 P C -1.452 175.779 177.300 -0.114 0.000 1.157 124 P CA 1.471 64.513 63.100 -0.097 0.000 0.880 124 P CB -1.215 30.463 31.700 -0.037 0.000 0.791 125 P HA -0.089 nan 4.420 nan 0.000 0.217 125 P C 1.648 178.888 177.300 -0.100 0.000 1.150 125 P CA 0.975 64.030 63.100 -0.074 0.000 0.832 125 P CB -0.417 31.252 31.700 -0.052 0.000 0.787 126 V N 0.121 119.936 119.914 -0.165 0.000 2.379 126 V HA -0.239 3.882 4.120 0.002 0.000 0.245 126 V C 2.748 178.687 176.094 -0.258 0.000 1.044 126 V CA 1.904 64.097 62.300 -0.177 0.000 1.036 126 V CB -1.185 30.509 31.823 -0.216 0.000 0.664 126 V HN 0.203 nan 8.190 nan 0.000 0.453 127 Q N 0.266 119.733 119.800 -0.556 0.000 2.124 127 Q HA -0.200 4.142 4.340 0.002 0.000 0.202 127 Q C 2.199 178.186 176.000 -0.020 0.000 0.977 127 Q CA 1.972 57.525 55.803 -0.417 0.000 0.850 127 Q CB -0.278 28.239 28.738 -0.369 0.000 0.901 127 Q HN 0.591 nan 8.270 nan 0.000 0.429 128 A N 1.079 123.872 122.820 -0.045 0.000 1.908 128 A HA -0.134 4.187 4.320 0.002 0.000 0.218 128 A C 2.334 179.929 177.584 0.017 0.000 1.181 128 A CA 1.850 53.888 52.037 0.002 0.000 0.627 128 A CB -1.035 17.955 19.000 -0.018 0.000 0.818 128 A HN 0.595 nan 8.150 nan 0.000 0.445 129 A N -1.897 120.923 122.820 -0.000 0.000 1.930 129 A HA -0.048 4.273 4.320 0.002 0.000 0.217 129 A C 2.079 179.633 177.584 -0.050 0.000 1.175 129 A CA 1.466 53.475 52.037 -0.046 0.000 0.627 129 A CB -0.709 18.244 19.000 -0.079 0.000 0.815 129 A HN 0.593 nan 8.150 nan 0.000 0.443 130 Y N 0.053 120.377 120.300 0.040 0.000 2.314 130 Y HA -0.151 4.400 4.550 0.002 0.000 0.293 130 Y C 2.797 178.768 175.900 0.118 0.000 1.129 130 Y CA 1.522 59.697 58.100 0.125 0.000 1.201 130 Y CB 0.048 38.673 38.460 0.276 0.000 0.999 130 Y HN 0.312 nan 8.280 nan 0.000 0.541 131 Q N 0.512 120.444 119.800 0.219 0.000 2.124 131 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 131 Q C 1.936 177.991 176.000 0.092 0.000 0.977 131 Q CA 1.312 57.206 55.803 0.152 0.000 0.850 131 Q CB -0.241 28.566 28.738 0.115 0.000 0.901 131 Q HN 0.521 nan 8.270 nan 0.000 0.429 132 K N 0.069 120.499 120.400 0.050 0.000 2.097 132 K HA -0.058 4.263 4.320 0.002 0.000 0.205 132 K C 2.208 178.804 176.600 -0.006 0.000 1.050 132 K CA 1.024 57.319 56.287 0.014 0.000 0.938 132 K CB 0.031 32.523 32.500 -0.014 0.000 0.718 132 K HN 0.005 nan 8.250 nan 0.000 0.442 133 V N 1.508 121.405 119.914 -0.028 0.000 2.323 133 V HA -0.204 3.917 4.120 0.002 0.000 0.244 133 V C 2.448 178.564 176.094 0.036 0.000 1.041 133 V CA 1.747 64.010 62.300 -0.061 0.000 1.025 133 V CB -0.467 31.241 31.823 -0.191 0.000 0.656 133 V HN 0.222 nan 8.190 nan 0.000 0.451 134 V N -0.230 119.772 119.914 0.147 0.000 2.407 134 V HA -0.175 3.946 4.120 0.002 0.000 0.248 134 V C 2.444 178.591 176.094 0.089 0.000 1.055 134 V CA 2.086 64.496 62.300 0.183 0.000 1.049 134 V CB -1.324 30.619 31.823 0.200 0.000 0.662 134 V HN 0.381 nan 8.190 nan 0.000 0.455 135 A N 1.225 124.083 122.820 0.063 0.000 1.898 135 A HA 0.093 4.414 4.320 0.002 0.000 0.216 135 A C 2.415 180.004 177.584 0.009 0.000 1.181 135 A CA 1.868 53.927 52.037 0.036 0.000 0.620 135 A CB -1.511 17.511 19.000 0.036 0.000 0.819 135 A HN 0.734 nan 8.150 nan 0.000 0.442 136 G N -0.516 108.281 108.800 -0.005 0.000 2.418 136 G HA2 -0.122 3.839 3.960 0.002 0.000 0.217 136 G HA3 -0.122 3.839 3.960 0.002 0.000 0.217 136 G C 1.524 176.389 174.900 -0.058 0.000 1.158 136 G CA 1.245 46.328 45.100 -0.028 0.000 0.771 136 G HN 0.301 nan 8.290 nan 0.000 0.545 137 V N 1.563 121.423 119.914 -0.089 0.000 2.295 137 V HA -0.134 3.987 4.120 0.002 0.000 0.246 137 V C 3.350 179.290 176.094 -0.257 0.000 1.049 137 V CA 2.065 64.231 62.300 -0.223 0.000 1.024 137 V CB -0.860 30.822 31.823 -0.236 0.000 0.648 137 V HN 0.477 nan 8.190 nan 0.000 0.447 138 A N -0.048 122.702 122.820 -0.116 0.000 1.940 138 A HA -0.257 4.064 4.320 0.002 0.000 0.219 138 A C 2.125 179.691 177.584 -0.029 0.000 1.176 138 A CA 2.082 54.088 52.037 -0.052 0.000 0.631 138 A CB -0.685 18.351 19.000 0.060 0.000 0.814 138 A HN 0.615 nan 8.150 nan 0.000 0.446 139 N N 0.099 118.786 118.700 -0.022 0.000 2.106 139 N HA -0.122 4.619 4.740 0.002 0.000 0.188 139 N C 2.032 177.559 175.510 0.028 0.000 1.029 139 N CA 1.436 54.493 53.050 0.013 0.000 0.848 139 N CB -0.340 38.153 38.487 0.010 0.000 1.007 139 N HN 0.463 nan 8.380 nan 0.000 0.423 140 A N 1.597 124.404 122.820 -0.022 0.000 1.902 140 A HA -0.069 4.253 4.320 0.002 0.000 0.217 140 A C 2.348 179.962 177.584 0.050 0.000 1.181 140 A CA 0.889 52.946 52.037 0.032 0.000 0.623 140 A CB -0.779 18.270 19.000 0.081 0.000 0.818 140 A HN 0.223 nan 8.150 nan 0.000 0.443 141 L N -1.129 119.989 121.223 -0.176 0.000 2.191 141 L HA -0.157 4.184 4.340 0.002 0.000 0.212 141 L C 2.678 179.600 176.870 0.086 0.000 1.103 141 L CA 0.958 55.632 54.840 -0.276 0.000 0.769 141 L CB -0.229 41.227 42.059 -1.004 0.000 0.908 141 L HN 0.470 nan 8.230 nan 0.000 0.438 142 A N -2.142 120.761 122.820 0.139 0.000 2.238 142 A HA -0.118 4.203 4.320 0.002 0.000 0.210 142 A C 2.045 179.790 177.584 0.267 0.000 1.179 142 A CA 0.043 52.168 52.037 0.148 0.000 0.827 142 A CB -0.674 18.323 19.000 -0.006 0.000 0.856 142 A HN 0.483 nan 8.150 nan 0.000 0.488 143 H N 0.769 119.943 119.070 0.174 0.000 2.387 143 H HA -0.069 4.488 4.556 0.002 0.000 0.299 143 H C 0.592 176.040 175.328 0.200 0.000 1.099 143 H CA 1.608 57.747 56.048 0.151 0.000 1.315 143 H CB 0.175 29.998 29.762 0.102 0.000 1.380 143 H HN 0.225 nan 8.280 nan 0.000 0.513 144 K N 0.562 120.969 120.400 0.011 0.000 2.417 144 K HA 0.020 4.341 4.320 0.002 0.000 0.196 144 K C -0.330 176.375 176.600 0.175 0.000 1.023 144 K CA -0.210 56.053 56.287 -0.040 0.000 1.122 144 K CB -0.242 32.255 32.500 -0.006 0.000 0.850 144 K HN 0.330 nan 8.250 nan 0.000 0.521 145 Y N 1.586 121.933 120.300 0.079 0.000 2.411 145 Y HA -0.035 4.516 4.550 0.002 0.000 0.333 145 Y C 1.140 177.096 175.900 0.094 0.000 1.186 145 Y CA 0.157 58.299 58.100 0.070 0.000 1.381 145 Y CB 0.485 38.966 38.460 0.034 0.000 1.273 145 Y HN 0.289 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.078 56.048 0.049 0.000 1.023 146 H CB 0.000 29.764 29.762 0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496