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 1buw_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHXDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHK 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 0.000 176.117 176.094 0.039 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 H N 5.910 124.962 119.070 -0.029 0.000 2.551 2 H HA 0.648 5.205 4.556 0.001 0.000 0.321 2 H C -1.588 173.717 175.328 -0.039 0.000 1.028 2 H CA -0.453 55.576 56.048 -0.032 0.000 1.215 2 H CB 1.390 31.138 29.762 -0.024 0.000 1.414 2 H HN 0.529 nan 8.280 nan 0.000 0.480 3 L N 4.556 125.385 121.223 -0.657 0.000 2.325 3 L HA 0.215 4.555 4.340 0.001 0.000 0.278 3 L C 1.067 177.516 176.870 -0.701 0.000 1.023 3 L CA -0.910 53.626 54.840 -0.506 0.000 0.811 3 L CB 1.993 43.864 42.059 -0.314 0.000 1.249 3 L HN 0.674 nan 8.230 nan 0.000 0.431 4 T N -1.169 113.172 114.554 -0.355 0.000 2.802 4 T HA 0.151 4.501 4.350 0.001 0.000 0.305 4 T C -1.526 173.079 174.700 -0.157 0.000 1.053 4 T CA -1.317 60.675 62.100 -0.180 0.000 1.058 4 T CB 0.863 69.700 68.868 -0.051 0.000 0.988 4 T HN 0.452 nan 8.240 nan 0.000 0.539 5 P HA -0.181 nan 4.420 nan 0.000 0.216 5 P C 1.319 178.575 177.300 -0.073 0.000 1.153 5 P CA 1.371 64.430 63.100 -0.068 0.000 0.858 5 P CB 0.065 31.747 31.700 -0.030 0.000 0.789 6 E N 0.901 121.063 120.200 -0.064 0.000 2.077 6 E HA -0.187 4.163 4.350 0.001 0.000 0.193 6 E C 2.007 178.558 176.600 -0.082 0.000 0.989 6 E CA 1.191 57.556 56.400 -0.059 0.000 0.800 6 E CB -1.004 28.668 29.700 -0.047 0.000 0.746 6 E HN 0.468 nan 8.360 nan 0.000 0.452 7 E N 0.907 121.044 120.200 -0.106 0.000 2.047 7 E HA -0.122 4.229 4.350 0.001 0.000 0.191 7 E C 2.160 178.663 176.600 -0.161 0.000 0.987 7 E CA 0.672 56.990 56.400 -0.136 0.000 0.799 7 E CB -0.030 29.578 29.700 -0.154 0.000 0.752 7 E HN 0.041 nan 8.360 nan 0.000 0.449 8 K N 0.838 121.141 120.400 -0.161 0.000 2.032 8 K HA -0.147 4.174 4.320 0.001 0.000 0.209 8 K C 2.269 178.797 176.600 -0.121 0.000 1.048 8 K CA 1.589 57.781 56.287 -0.158 0.000 0.927 8 K CB -0.152 32.264 32.500 -0.141 0.000 0.712 8 K HN 0.044 nan 8.250 nan 0.000 0.441 9 S N 0.836 116.483 115.700 -0.089 0.000 2.368 9 S HA -0.136 4.335 4.470 0.001 0.000 0.225 9 S C 2.224 176.794 174.600 -0.050 0.000 1.030 9 S CA 1.197 59.363 58.200 -0.057 0.000 0.999 9 S CB -0.396 62.778 63.200 -0.043 0.000 0.844 9 S HN 0.436 nan 8.310 nan 0.000 0.459 10 A N 1.539 124.320 122.820 -0.066 0.000 1.883 10 A HA -0.050 4.270 4.320 0.001 0.000 0.217 10 A C 2.417 179.980 177.584 -0.035 0.000 1.186 10 A CA 1.751 53.757 52.037 -0.052 0.000 0.624 10 A CB -1.074 17.884 19.000 -0.070 0.000 0.822 10 A HN 0.351 nan 8.150 nan 0.000 0.444 11 V N 0.399 120.235 119.914 -0.130 0.000 2.270 11 V HA -0.229 3.892 4.120 0.001 0.000 0.245 11 V C 3.076 179.164 176.094 -0.010 0.000 1.043 11 V CA 2.541 64.694 62.300 -0.245 0.000 1.014 11 V CB -1.239 30.256 31.823 -0.545 0.000 0.645 11 V HN 0.858 nan 8.190 nan 0.000 0.447 12 T N -1.158 113.378 114.554 -0.029 0.000 2.821 12 T HA -0.110 4.241 4.350 0.001 0.000 0.267 12 T C 1.905 176.682 174.700 0.128 0.000 1.046 12 T CA 1.464 63.600 62.100 0.061 0.000 1.139 12 T CB -0.455 68.411 68.868 -0.003 0.000 0.871 12 T HN 0.438 nan 8.240 nan 0.000 0.454 13 A N 1.436 124.297 122.820 0.068 0.000 1.877 13 A HA 0.149 4.470 4.320 0.001 0.000 0.216 13 A C 2.340 179.957 177.584 0.056 0.000 1.186 13 A CA 1.515 53.583 52.037 0.052 0.000 0.620 13 A CB -0.986 18.022 19.000 0.013 0.000 0.822 13 A HN 0.469 nan 8.150 nan 0.000 0.443 14 L N -1.329 119.936 121.223 0.070 0.000 2.056 14 L HA -0.120 4.220 4.340 0.001 0.000 0.207 14 L C 2.327 179.245 176.870 0.080 0.000 1.078 14 L CA 1.579 56.390 54.840 -0.048 0.000 0.749 14 L CB -0.402 41.657 42.059 0.001 0.000 0.901 14 L HN 0.692 nan 8.230 nan 0.000 0.433 15 W N 0.272 121.626 121.300 0.089 0.000 2.342 15 W HA -0.179 4.481 4.660 0.001 0.000 0.297 15 W C 1.928 178.504 176.519 0.095 0.000 1.213 15 W CA 1.427 58.852 57.345 0.133 0.000 1.251 15 W CB -0.356 29.200 29.460 0.159 0.000 1.136 15 W HN 0.377 nan 8.180 nan 0.000 0.526 16 G N 0.505 109.412 108.800 0.179 0.000 2.470 16 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 16 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 16 G C 1.375 176.290 174.900 0.025 0.000 1.121 16 G CA 0.679 45.829 45.100 0.083 0.000 0.766 16 G HN 0.201 nan 8.290 nan 0.000 0.553 17 K N -0.375 120.049 120.400 0.039 0.000 2.404 17 K HA 0.262 4.582 4.320 0.001 0.000 0.194 17 K C 0.198 176.911 176.600 0.189 0.000 1.023 17 K CA -0.265 56.089 56.287 0.112 0.000 1.094 17 K CB 0.940 33.535 32.500 0.159 0.000 0.841 17 K HN 0.115 nan 8.250 nan 0.000 0.523 18 V N 2.721 122.653 119.914 0.030 0.000 2.488 18 V HA 0.020 4.141 4.120 0.001 0.000 0.277 18 V C 0.156 176.156 176.094 -0.156 0.000 1.046 18 V CA -0.871 61.383 62.300 -0.077 0.000 0.986 18 V CB 0.924 32.455 31.823 -0.486 0.000 0.989 18 V HN 0.270 nan 8.190 nan 0.000 0.475 19 N N 4.858 123.500 118.700 -0.097 0.000 2.406 19 N HA 0.024 4.765 4.740 0.001 0.000 0.269 19 N C 0.878 176.321 175.510 -0.112 0.000 1.210 19 N CA 0.262 53.260 53.050 -0.088 0.000 0.966 19 N CB 1.206 39.654 38.487 -0.065 0.000 1.293 19 N HN 0.433 nan 8.380 nan 0.000 0.491 20 V N 2.853 122.693 119.914 -0.122 0.000 2.546 20 V HA -0.229 3.891 4.120 0.001 0.000 0.254 20 V C 1.359 177.425 176.094 -0.046 0.000 1.076 20 V CA 1.761 64.002 62.300 -0.098 0.000 1.087 20 V CB -0.229 31.555 31.823 -0.064 0.000 0.674 20 V HN 0.615 nan 8.190 nan 0.000 0.470 21 D N -1.062 119.315 120.400 -0.039 0.000 2.213 21 D HA -0.056 4.585 4.640 0.001 0.000 0.205 21 D C 2.167 178.455 176.300 -0.021 0.000 0.961 21 D CA 0.809 54.796 54.000 -0.021 0.000 0.853 21 D CB 0.170 40.958 40.800 -0.020 0.000 0.967 21 D HN 0.442 nan 8.370 nan 0.000 0.496 22 E N -0.093 120.089 120.200 -0.029 0.000 2.290 22 E HA 0.049 4.400 4.350 0.001 0.000 0.199 22 E C 2.422 179.008 176.600 -0.024 0.000 0.912 22 E CA 0.081 56.471 56.400 -0.016 0.000 0.924 22 E CB -0.057 29.640 29.700 -0.004 0.000 0.901 22 E HN 0.030 nan 8.360 nan 0.000 0.487 23 V N 1.489 121.368 119.914 -0.060 0.000 2.392 23 V HA -0.205 3.915 4.120 0.001 0.000 0.249 23 V C 2.348 178.376 176.094 -0.111 0.000 1.059 23 V CA 2.160 64.376 62.300 -0.141 0.000 1.051 23 V CB -1.145 30.538 31.823 -0.235 0.000 0.658 23 V HN 0.313 nan 8.190 nan 0.000 0.455 24 G N 0.077 108.843 108.800 -0.057 0.000 2.418 24 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 24 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 24 G C 1.603 176.503 174.900 0.001 0.000 1.158 24 G CA 0.884 45.981 45.100 -0.005 0.000 0.771 24 G HN 0.591 nan 8.290 nan 0.000 0.545 25 G N 0.078 108.876 108.800 -0.003 0.000 2.422 25 G HA2 -0.080 3.881 3.960 0.001 0.000 0.218 25 G HA3 -0.080 3.881 3.960 0.001 0.000 0.218 25 G C 1.539 176.430 174.900 -0.014 0.000 1.140 25 G CA 1.008 46.112 45.100 0.006 0.000 0.775 25 G HN 0.507 nan 8.290 nan 0.000 0.545 26 E N 0.131 120.311 120.200 -0.033 0.000 2.072 26 E HA 0.023 4.373 4.350 0.001 0.000 0.191 26 E C 2.862 179.422 176.600 -0.067 0.000 0.985 26 E CA 0.731 57.102 56.400 -0.048 0.000 0.801 26 E CB -0.098 29.565 29.700 -0.062 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.452 27 A N 0.925 123.699 122.820 -0.076 0.000 1.858 27 A HA -0.178 4.142 4.320 0.001 0.000 0.216 27 A C 2.121 179.691 177.584 -0.023 0.000 1.190 27 A CA 1.185 53.184 52.037 -0.063 0.000 0.617 27 A CB -0.726 18.231 19.000 -0.072 0.000 0.827 27 A HN 0.314 nan 8.150 nan 0.000 0.443 28 L N 0.179 121.398 121.223 -0.007 0.000 2.012 28 L HA -0.050 4.290 4.340 0.001 0.000 0.210 28 L C 2.437 179.267 176.870 -0.067 0.000 1.073 28 L CA 2.399 57.228 54.840 -0.019 0.000 0.748 28 L CB -1.075 40.981 42.059 -0.006 0.000 0.891 28 L HN 0.330 nan 8.230 nan 0.000 0.431 29 G N -0.943 107.823 108.800 -0.057 0.000 2.446 29 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 29 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 29 G C 1.781 176.636 174.900 -0.074 0.000 1.168 29 G CA 0.876 45.938 45.100 -0.063 0.000 0.771 29 G HN 0.385 nan 8.290 nan 0.000 0.551 30 R N -0.582 119.875 120.500 -0.073 0.000 2.096 30 R HA 0.019 4.359 4.340 0.001 0.000 0.235 30 R C 2.527 178.771 176.300 -0.094 0.000 1.127 30 R CA 1.065 57.107 56.100 -0.095 0.000 0.968 30 R CB -0.456 29.784 30.300 -0.100 0.000 0.861 30 R HN 0.389 nan 8.270 nan 0.000 0.440 31 L N 1.026 122.229 121.223 -0.032 0.000 2.012 31 L HA -0.177 4.164 4.340 0.001 0.000 0.210 31 L C 1.919 178.762 176.870 -0.046 0.000 1.073 31 L CA 1.689 56.553 54.840 0.040 0.000 0.748 31 L CB -0.262 41.845 42.059 0.080 0.000 0.891 31 L HN 0.146 nan 8.230 nan 0.000 0.431 32 L N -1.664 119.512 121.223 -0.079 0.000 2.131 32 L HA -0.196 4.145 4.340 0.001 0.000 0.210 32 L C 2.338 179.135 176.870 -0.122 0.000 1.092 32 L CA 0.877 55.662 54.840 -0.092 0.000 0.759 32 L CB -0.527 41.478 42.059 -0.090 0.000 0.903 32 L HN 0.168 nan 8.230 nan 0.000 0.435 33 V N -1.118 118.715 119.914 -0.136 0.000 2.346 33 V HA -0.158 3.962 4.120 0.001 0.000 0.244 33 V C 2.271 178.227 176.094 -0.231 0.000 1.037 33 V CA 1.162 63.373 62.300 -0.148 0.000 1.029 33 V CB 0.225 31.974 31.823 -0.123 0.000 0.663 33 V HN 0.160 nan 8.190 nan 0.000 0.454 34 V N -1.458 118.246 119.914 -0.350 0.000 2.453 34 V HA -0.099 4.021 4.120 0.001 0.000 0.247 34 V C 0.684 176.254 176.094 -0.874 0.000 1.048 34 V CA 1.271 63.191 62.300 -0.634 0.000 1.049 34 V CB -0.569 30.788 31.823 -0.777 0.000 0.672 34 V HN 0.607 nan 8.190 nan 0.000 0.457 35 Y N 0.236 120.294 120.300 -0.403 0.000 2.748 35 Y HA 0.402 4.953 4.550 0.001 0.000 0.359 35 Y C -1.785 173.510 175.900 -1.009 0.000 1.030 35 Y CA -2.982 54.522 58.100 -0.994 0.000 1.169 35 Y CB 0.519 38.316 38.460 -1.104 0.000 1.127 35 Y HN 0.112 nan 8.280 nan 0.000 0.644 36 P HA -0.176 nan 4.420 nan 0.000 0.222 36 P C 1.143 178.416 177.300 -0.045 0.000 1.147 36 P CA 1.408 64.411 63.100 -0.162 0.000 0.790 36 P CB -0.043 31.641 31.700 -0.027 0.000 0.780 37 W N 1.110 122.491 121.300 0.135 0.000 2.421 37 W HA -0.095 4.565 4.660 0.001 0.000 0.270 37 W C 1.681 178.304 176.519 0.174 0.000 1.233 37 W CA 1.561 58.973 57.345 0.112 0.000 1.226 37 W CB -2.478 27.043 29.460 0.100 0.000 1.121 37 W HN -0.040 nan 8.180 nan 0.000 0.579 38 T N -1.493 112.973 114.554 -0.148 0.000 2.962 38 T HA -0.203 4.148 4.350 0.001 0.000 0.270 38 T C 1.563 176.471 174.700 0.346 0.000 1.088 38 T CA 1.610 63.825 62.100 0.191 0.000 1.127 38 T CB -0.577 68.313 68.868 0.036 0.000 0.883 38 T HN 0.467 nan 8.240 nan 0.000 0.493 39 Q N 0.507 120.417 119.800 0.183 0.000 2.170 39 Q HA -0.034 4.307 4.340 0.001 0.000 0.203 39 Q C 2.503 178.594 176.000 0.151 0.000 0.976 39 Q CA 1.070 56.988 55.803 0.191 0.000 0.858 39 Q CB -0.294 28.500 28.738 0.093 0.000 0.907 39 Q HN 0.529 nan 8.270 nan 0.000 0.433 40 R N 0.102 120.638 120.500 0.060 0.000 2.170 40 R HA -0.174 4.167 4.340 0.001 0.000 0.242 40 R C 1.179 177.329 176.300 -0.250 0.000 1.145 40 R CA 1.255 57.281 56.100 -0.123 0.000 0.984 40 R CB -0.050 30.098 30.300 -0.254 0.000 0.869 40 R HN 0.247 nan 8.270 nan 0.000 0.455 41 F N -1.540 118.328 119.950 -0.137 0.000 2.743 41 F HA 0.074 4.602 4.527 0.001 0.000 0.297 41 F C 0.640 176.004 175.800 -0.728 0.000 1.131 41 F CA 0.368 58.108 58.000 -0.434 0.000 1.426 41 F CB 0.376 39.017 39.000 -0.598 0.000 1.116 41 F HN -0.083 nan 8.300 nan 0.000 0.583 42 F N -0.514 119.374 119.950 -0.104 0.000 2.791 42 F HA 0.235 4.762 4.527 0.001 0.000 0.308 42 F C 1.419 177.135 175.800 -0.140 0.000 1.138 42 F CA -0.624 57.140 58.000 -0.393 0.000 1.294 42 F CB -0.595 37.992 39.000 -0.688 0.000 0.975 42 F HN -0.089 nan 8.300 nan 0.000 0.512 43 E N 0.416 120.650 120.200 0.057 0.000 2.130 43 E HA -0.194 4.156 4.350 0.001 0.000 0.196 43 E C 1.952 178.642 176.600 0.150 0.000 0.998 43 E CA 1.767 58.218 56.400 0.084 0.000 0.806 43 E CB -0.016 29.701 29.700 0.029 0.000 0.738 43 E HN 0.356 nan 8.360 nan 0.000 0.459 44 S N -0.082 115.735 115.700 0.194 0.000 2.607 44 S HA -0.024 4.447 4.470 0.001 0.000 0.224 44 S C 1.176 176.017 174.600 0.402 0.000 0.969 44 S CA 0.141 58.492 58.200 0.251 0.000 0.927 44 S CB -0.079 63.258 63.200 0.228 0.000 0.772 44 S HN 0.108 nan 8.310 nan 0.000 0.533 45 F N 2.541 122.551 119.950 0.100 0.000 2.789 45 F HA 0.393 4.920 4.527 0.001 0.000 0.300 45 F C 1.862 177.696 175.800 0.056 0.000 1.132 45 F CA -0.314 57.739 58.000 0.088 0.000 1.404 45 F CB -0.546 38.521 39.000 0.113 0.000 1.114 45 F HN 0.458 nan 8.300 nan 0.000 0.584 46 G N -0.015 108.914 108.800 0.215 0.000 2.516 46 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 46 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 46 G C -0.932 174.033 174.900 0.109 0.000 1.165 46 G CA -0.389 44.783 45.100 0.120 0.000 1.013 46 G HN 0.104 nan 8.290 nan 0.000 0.590 47 D N 1.316 121.763 120.400 0.078 0.000 2.352 47 D HA 0.530 5.170 4.640 0.001 0.000 0.245 47 D C 1.086 177.423 176.300 0.061 0.000 1.224 47 D CA -0.001 54.035 54.000 0.059 0.000 0.879 47 D CB 0.137 40.960 40.800 0.038 0.000 1.057 47 D HN 0.448 nan 8.370 nan 0.000 0.491 48 L N 2.897 124.156 121.223 0.061 0.000 3.110 48 L HA 0.123 4.464 4.340 0.001 0.000 0.266 48 L C 1.965 178.853 176.870 0.030 0.000 1.257 48 L CA -0.233 54.636 54.840 0.049 0.000 1.038 48 L CB 0.152 42.250 42.059 0.065 0.000 1.395 48 L HN 0.327 nan 8.230 nan 0.000 0.566 49 S N -0.840 114.876 115.700 0.027 0.000 2.382 49 S HA -0.076 4.395 4.470 0.001 0.000 0.228 49 S C 1.064 175.669 174.600 0.009 0.000 1.027 49 S CA 1.214 59.425 58.200 0.019 0.000 0.991 49 S CB -0.400 62.811 63.200 0.018 0.000 0.823 49 S HN 0.513 nan 8.310 nan 0.000 0.469 50 T N -3.532 111.025 114.554 0.005 0.000 2.883 50 T HA 0.601 4.952 4.350 0.001 0.000 0.296 50 T C -2.758 171.936 174.700 -0.011 0.000 1.117 50 T CA -1.832 60.266 62.100 -0.004 0.000 1.006 50 T CB 1.554 70.419 68.868 -0.004 0.000 1.191 50 T HN -0.200 nan 8.240 nan 0.000 0.508 51 P HA -0.110 nan 4.420 nan 0.000 0.215 51 P C 1.130 178.417 177.300 -0.022 0.000 1.157 51 P CA 1.228 64.309 63.100 -0.031 0.000 0.874 51 P CB 0.009 31.686 31.700 -0.038 0.000 0.790 52 D N -0.620 119.770 120.400 -0.017 0.000 2.117 52 D HA -0.149 4.491 4.640 0.001 0.000 0.197 52 D C 1.946 178.243 176.300 -0.006 0.000 0.987 52 D CA 1.643 55.636 54.000 -0.012 0.000 0.829 52 D CB -0.444 40.350 40.800 -0.010 0.000 0.961 52 D HN 0.108 nan 8.370 nan 0.000 0.460 53 A N 1.019 123.838 122.820 -0.002 0.000 1.930 53 A HA -0.104 4.216 4.320 0.001 0.000 0.217 53 A C 2.592 180.182 177.584 0.010 0.000 1.175 53 A CA 0.975 53.016 52.037 0.007 0.000 0.627 53 A CB -0.684 18.323 19.000 0.011 0.000 0.815 53 A HN 0.109 nan 8.150 nan 0.000 0.443 54 V N 0.165 120.081 119.914 0.003 0.000 2.261 54 V HA -0.282 3.839 4.120 0.001 0.000 0.246 54 V C 2.672 178.765 176.094 -0.001 0.000 1.047 54 V CA 2.034 64.336 62.300 0.002 0.000 1.015 54 V CB -0.681 31.131 31.823 -0.018 0.000 0.642 54 V HN 0.512 nan 8.190 nan 0.000 0.446 55 M N 0.503 120.097 119.600 -0.011 0.000 2.202 55 M HA -0.078 4.402 4.480 0.001 0.000 0.262 55 M C 2.112 178.409 176.300 -0.004 0.000 1.063 55 M CA 2.010 57.303 55.300 -0.011 0.000 1.097 55 M CB -1.599 30.991 32.600 -0.017 0.000 1.382 55 M HN 0.472 nan 8.290 nan 0.000 0.413 56 G N -0.203 108.596 108.800 -0.001 0.000 2.838 56 G HA2 -0.079 3.881 3.960 0.001 0.000 0.210 56 G HA3 -0.079 3.881 3.960 0.001 0.000 0.210 56 G C 0.698 175.599 174.900 0.002 0.000 1.153 56 G CA -0.278 44.821 45.100 -0.001 0.000 0.778 56 G HN 0.402 nan 8.290 nan 0.000 0.539 57 N N 1.667 120.374 118.700 0.011 0.000 2.411 57 N HA 0.035 4.775 4.740 0.001 0.000 0.265 57 N C -0.999 174.511 175.510 0.000 0.000 1.266 57 N CA -1.141 51.919 53.050 0.016 0.000 0.889 57 N CB 2.014 40.530 38.487 0.049 0.000 1.069 57 N HN 0.012 nan 8.380 nan 0.000 0.476 58 P HA -0.119 nan 4.420 nan 0.000 0.217 58 P C 0.571 177.828 177.300 -0.072 0.000 1.151 58 P CA 1.404 64.482 63.100 -0.037 0.000 0.828 58 P CB 0.313 31.989 31.700 -0.039 0.000 0.788 59 K N -0.350 119.961 120.400 -0.148 0.000 2.283 59 K HA 0.000 4.321 4.320 0.001 0.000 0.202 59 K C 2.030 178.517 176.600 -0.189 0.000 1.048 59 K CA 0.810 56.880 56.287 -0.360 0.000 0.948 59 K CB -0.472 31.550 32.500 -0.797 0.000 0.742 59 K HN 0.068 nan 8.250 nan 0.000 0.458 60 V N 2.053 121.993 119.914 0.044 0.000 2.488 60 V HA -0.164 3.957 4.120 0.001 0.000 0.246 60 V C 2.042 178.204 176.094 0.113 0.000 1.046 60 V CA 1.471 63.879 62.300 0.180 0.000 1.053 60 V CB -0.265 31.629 31.823 0.119 0.000 0.679 60 V HN 0.264 nan 8.190 nan 0.000 0.458 61 K N 0.690 121.121 120.400 0.051 0.000 2.097 61 K HA -0.048 4.273 4.320 0.001 0.000 0.205 61 K C 2.301 178.928 176.600 0.045 0.000 1.050 61 K CA 1.434 57.742 56.287 0.034 0.000 0.938 61 K CB -0.371 32.136 32.500 0.010 0.000 0.718 61 K HN 0.444 nan 8.250 nan 0.000 0.442 62 A N 1.341 124.184 122.820 0.039 0.000 1.873 62 A HA -0.212 4.108 4.320 0.001 0.000 0.215 62 A C 2.028 179.675 177.584 0.105 0.000 1.186 62 A CA 1.720 53.784 52.037 0.045 0.000 0.616 62 A CB -0.794 18.208 19.000 0.003 0.000 0.823 62 A HN 0.339 nan 8.150 nan 0.000 0.442 63 H N -0.231 118.894 119.070 0.092 0.000 2.387 63 H HA -0.031 4.526 4.556 0.001 0.000 0.299 63 H C 2.177 177.606 175.328 0.168 0.000 1.090 63 H CA 1.673 57.843 56.048 0.204 0.000 1.332 63 H CB -0.580 29.443 29.762 0.436 0.000 1.386 63 H HN 0.363 nan 8.280 nan 0.000 0.516 64 G N 0.351 109.212 108.800 0.102 0.000 2.469 64 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 64 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 64 G C 1.631 176.546 174.900 0.024 0.000 1.150 64 G CA 1.082 46.211 45.100 0.047 0.000 0.763 64 G HN 0.412 nan 8.290 nan 0.000 0.561 65 K N 0.373 120.786 120.400 0.023 0.000 2.097 65 K HA 0.004 4.325 4.320 0.001 0.000 0.205 65 K C 2.547 179.170 176.600 0.038 0.000 1.050 65 K CA 1.004 57.311 56.287 0.034 0.000 0.938 65 K CB -0.072 32.446 32.500 0.030 0.000 0.718 65 K HN 0.200 nan 8.250 nan 0.000 0.442 66 K N 0.601 120.988 120.400 -0.022 0.000 2.026 66 K HA -0.113 4.208 4.320 0.001 0.000 0.208 66 K C 2.141 178.747 176.600 0.010 0.000 1.048 66 K CA 1.286 57.553 56.287 -0.033 0.000 0.929 66 K CB -0.280 32.146 32.500 -0.122 0.000 0.713 66 K HN -0.038 nan 8.250 nan 0.000 0.439 67 V N 1.836 121.736 119.914 -0.023 0.000 2.255 67 V HA -0.250 3.870 4.120 0.001 0.000 0.247 67 V C 2.340 178.622 176.094 0.314 0.000 1.051 67 V CA 1.512 63.891 62.300 0.131 0.000 1.018 67 V CB -0.390 31.515 31.823 0.136 0.000 0.641 67 V HN 0.205 nan 8.190 nan 0.000 0.445 68 L N 0.884 122.278 121.223 0.284 0.000 2.046 68 L HA -0.077 4.264 4.340 0.001 0.000 0.208 68 L C 2.425 179.554 176.870 0.431 0.000 1.077 68 L CA 2.239 57.323 54.840 0.407 0.000 0.747 68 L CB -1.164 41.033 42.059 0.230 0.000 0.896 68 L HN 0.344 nan 8.230 nan 0.000 0.432 69 G N -1.368 107.592 108.800 0.266 0.000 2.442 69 G HA2 -0.302 3.659 3.960 0.001 0.000 0.219 69 G HA3 -0.302 3.659 3.960 0.001 0.000 0.219 69 G C 1.610 176.635 174.900 0.208 0.000 1.141 69 G CA 0.815 46.045 45.100 0.216 0.000 0.763 69 G HN 0.578 nan 8.290 nan 0.000 0.554 70 A N 0.168 123.111 122.820 0.205 0.000 1.930 70 A HA 0.204 4.525 4.320 0.001 0.000 0.217 70 A C 2.137 179.854 177.584 0.221 0.000 1.175 70 A CA 1.104 53.241 52.037 0.167 0.000 0.627 70 A CB -0.467 18.647 19.000 0.189 0.000 0.815 70 A HN 0.286 nan 8.150 nan 0.000 0.443 71 F N 0.845 120.933 119.950 0.231 0.000 2.171 71 F HA -0.146 4.381 4.527 0.001 0.000 0.300 71 F C 2.781 178.564 175.800 -0.029 0.000 1.090 71 F CA 1.692 59.767 58.000 0.125 0.000 1.293 71 F CB -0.205 38.869 39.000 0.123 0.000 1.013 71 F HN 0.150 nan 8.300 nan 0.000 0.486 72 S N -0.341 115.516 115.700 0.262 0.000 2.368 72 S HA -0.183 4.287 4.470 0.001 0.000 0.224 72 S C 1.628 176.252 174.600 0.040 0.000 1.029 72 S CA 1.372 59.652 58.200 0.133 0.000 0.988 72 S CB -0.349 63.061 63.200 0.351 0.000 0.838 72 S HN 0.331 nan 8.310 nan 0.000 0.462 73 D N 1.359 121.804 120.400 0.075 0.000 2.123 73 D HA -0.062 4.578 4.640 0.001 0.000 0.196 73 D C 2.167 178.512 176.300 0.075 0.000 0.992 73 D CA 1.332 55.366 54.000 0.056 0.000 0.833 73 D CB -0.863 39.892 40.800 -0.075 0.000 0.954 73 D HN 0.454 nan 8.370 nan 0.000 0.455 74 G N 0.823 109.678 108.800 0.092 0.000 2.446 74 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 74 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 74 G C 1.825 176.731 174.900 0.010 0.000 1.168 74 G CA 0.321 45.524 45.100 0.172 0.000 0.771 74 G HN 0.257 nan 8.290 nan 0.000 0.551 75 L N 0.618 121.779 121.223 -0.103 0.000 2.079 75 L HA -0.111 4.229 4.340 0.001 0.000 0.210 75 L C 3.280 180.026 176.870 -0.207 0.000 1.081 75 L CA 1.104 55.817 54.840 -0.211 0.000 0.752 75 L CB -0.257 41.566 42.059 -0.393 0.000 0.896 75 L HN 0.340 nan 8.230 nan 0.000 0.433 76 A N -2.016 120.652 122.820 -0.253 0.000 2.167 76 A HA -0.081 4.240 4.320 0.001 0.000 0.214 76 A C 0.871 178.022 177.584 -0.720 0.000 1.151 76 A CA 0.729 52.488 52.037 -0.463 0.000 0.735 76 A CB -0.260 18.424 19.000 -0.526 0.000 0.802 76 A HN 0.505 nan 8.150 nan 0.000 0.467 77 H N -0.878 118.156 119.070 -0.058 0.000 2.716 77 H HA 0.261 4.817 4.556 0.001 0.000 0.230 77 H C 0.513 175.819 175.328 -0.037 0.000 1.401 77 H CA -0.371 55.646 56.048 -0.052 0.000 1.168 77 H CB -0.186 29.533 29.762 -0.072 0.000 1.935 77 H HN 0.275 nan 8.280 nan 0.000 0.538 78 L N -0.292 120.938 121.223 0.011 0.000 2.349 78 L HA -0.168 4.173 4.340 0.001 0.000 0.220 78 L C 1.999 178.882 176.870 0.022 0.000 1.130 78 L CA 1.060 55.901 54.840 0.002 0.000 0.791 78 L CB -0.034 41.994 42.059 -0.051 0.000 0.918 78 L HN 0.213 nan 8.230 nan 0.000 0.444 79 D N 0.312 120.732 120.400 0.033 0.000 2.117 79 D HA -0.166 4.474 4.640 0.001 0.000 0.197 79 D C 1.033 177.348 176.300 0.025 0.000 0.987 79 D CA 1.098 55.118 54.000 0.034 0.000 0.829 79 D CB 0.103 40.929 40.800 0.043 0.000 0.961 79 D HN 0.116 nan 8.370 nan 0.000 0.460 80 N N -0.414 118.305 118.700 0.033 0.000 2.703 80 N HA 0.154 4.894 4.740 0.001 0.000 0.283 80 N C 0.443 175.954 175.510 0.003 0.000 1.851 80 N CA -0.071 52.977 53.050 -0.003 0.000 0.826 80 N CB 0.082 38.550 38.487 -0.031 0.000 1.239 80 N HN 0.004 nan 8.380 nan 0.000 0.495 81 L N 0.189 121.435 121.223 0.038 0.000 2.056 81 L HA -0.070 4.271 4.340 0.001 0.000 0.207 81 L C 2.051 178.989 176.870 0.114 0.000 1.078 81 L CA 1.034 55.954 54.840 0.133 0.000 0.749 81 L CB -0.095 42.029 42.059 0.108 0.000 0.901 81 L HN 0.309 nan 8.230 nan 0.000 0.433 82 K N 0.127 120.505 120.400 -0.036 0.000 2.032 82 K HA -0.152 4.169 4.320 0.001 0.000 0.209 82 K C 2.067 178.595 176.600 -0.119 0.000 1.048 82 K CA 1.594 57.781 56.287 -0.167 0.000 0.927 82 K CB -0.624 31.636 32.500 -0.399 0.000 0.712 82 K HN 0.361 nan 8.250 nan 0.000 0.441 83 G N -0.451 108.284 108.800 -0.109 0.000 2.421 83 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 83 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 83 G C 1.471 176.289 174.900 -0.137 0.000 1.171 83 G CA 1.457 46.494 45.100 -0.106 0.000 0.775 83 G HN 0.278 nan 8.290 nan 0.000 0.543 84 T N 0.713 115.158 114.554 -0.181 0.000 2.759 84 T HA -0.078 4.272 4.350 0.001 0.000 0.269 84 T C 1.501 175.890 174.700 -0.517 0.000 1.042 84 T CA 0.950 62.828 62.100 -0.370 0.000 1.140 84 T CB -0.259 68.357 68.868 -0.421 0.000 0.864 84 T HN 0.251 nan 8.240 nan 0.000 0.455 85 F N 0.369 120.243 119.950 -0.127 0.000 2.639 85 F HA 0.543 5.071 4.527 0.001 0.000 0.302 85 F C 1.894 177.641 175.800 -0.087 0.000 1.097 85 F CA -0.713 57.210 58.000 -0.128 0.000 1.294 85 F CB -0.398 38.490 39.000 -0.187 0.000 1.027 85 F HN 0.061 nan 8.300 nan 0.000 0.550 86 A N 0.080 122.917 122.820 0.028 0.000 1.873 86 A HA -0.225 4.095 4.320 0.001 0.000 0.218 86 A C 2.324 179.943 177.584 0.057 0.000 1.193 86 A CA 2.705 54.770 52.037 0.047 0.000 0.629 86 A CB -1.132 17.874 19.000 0.010 0.000 0.826 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N 0.201 114.770 114.554 0.024 0.000 2.777 87 T HA -0.026 4.324 4.350 0.001 0.000 0.266 87 T C 1.811 176.553 174.700 0.069 0.000 1.040 87 T CA 1.288 63.407 62.100 0.031 0.000 1.141 87 T CB -0.306 68.562 68.868 0.000 0.000 0.868 87 T HN 0.335 nan 8.240 nan 0.000 0.444 88 L N 0.683 121.966 121.223 0.101 0.000 2.093 88 L HA -0.084 4.257 4.340 0.001 0.000 0.208 88 L C 2.881 179.887 176.870 0.227 0.000 1.085 88 L CA 0.887 55.847 54.840 0.200 0.000 0.755 88 L CB -0.570 41.629 42.059 0.233 0.000 0.904 88 L HN 0.296 nan 8.230 nan 0.000 0.435 89 S N -0.113 115.661 115.700 0.124 0.000 2.353 89 S HA -0.295 4.175 4.470 0.001 0.000 0.222 89 S C 1.905 176.581 174.600 0.127 0.000 1.035 89 S CA 1.984 60.236 58.200 0.086 0.000 1.025 89 S CB -0.113 63.150 63.200 0.105 0.000 0.902 89 S HN 0.433 nan 8.310 nan 0.000 0.440 90 E N -0.105 120.155 120.200 0.100 0.000 2.058 90 E HA -0.199 4.151 4.350 0.001 0.000 0.194 90 E C 2.104 178.728 176.600 0.040 0.000 0.997 90 E CA 1.505 57.943 56.400 0.064 0.000 0.801 90 E CB -0.309 29.418 29.700 0.046 0.000 0.746 90 E HN 0.482 nan 8.360 nan 0.000 0.450 91 L N 0.741 121.989 121.223 0.043 0.000 1.970 91 L HA -0.125 4.215 4.340 0.001 0.000 0.212 91 L C 0.830 177.642 176.870 -0.097 0.000 1.071 91 L CA 1.781 56.592 54.840 -0.048 0.000 0.751 91 L CB -0.711 41.299 42.059 -0.081 0.000 0.889 91 L HN 0.149 nan 8.230 nan 0.000 0.432 95 K N 1.023 121.254 120.400 -0.281 0.000 2.242 95 K HA 0.302 4.623 4.320 0.001 0.000 0.200 95 K C 2.086 178.479 176.600 -0.346 0.000 1.050 95 K CA 0.432 56.551 56.287 -0.280 0.000 0.981 95 K CB 0.895 33.320 32.500 -0.125 0.000 0.795 95 K HN 0.184 nan 8.250 nan 0.000 0.477 96 L N 0.181 121.229 121.223 -0.292 0.000 2.408 96 L HA 0.124 4.465 4.340 0.001 0.000 0.215 96 L C -0.059 176.850 176.870 0.065 0.000 1.081 96 L CA 0.068 54.852 54.840 -0.093 0.000 0.840 96 L CB -0.438 41.556 42.059 -0.108 0.000 1.002 96 L HN 0.282 nan 8.230 nan 0.000 0.468 97 H N -0.760 118.389 119.070 0.131 0.000 2.826 97 H HA -0.096 4.461 4.556 0.001 0.000 0.306 97 H C -0.269 175.165 175.328 0.177 0.000 1.235 97 H CA 0.067 56.199 56.048 0.140 0.000 1.150 97 H CB -2.161 27.676 29.762 0.126 0.000 1.409 97 H HN 0.038 nan 8.280 nan 0.000 0.420 98 V N 1.128 121.100 119.914 0.098 0.000 2.488 98 V HA 0.013 4.134 4.120 0.001 0.000 0.277 98 V C 1.137 177.124 176.094 -0.178 0.000 1.046 98 V CA -0.124 62.074 62.300 -0.170 0.000 0.986 98 V CB 1.395 32.992 31.823 -0.376 0.000 0.989 98 V HN 0.374 nan 8.190 nan 0.000 0.475 99 D N 6.350 126.677 120.400 -0.122 0.000 2.458 99 D HA 0.121 4.762 4.640 0.001 0.000 0.243 99 D C -1.523 174.474 176.300 -0.505 0.000 1.146 99 D CA -1.024 52.865 54.000 -0.184 0.000 0.877 99 D CB 1.466 42.218 40.800 -0.080 0.000 1.176 99 D HN 0.283 nan 8.370 nan 0.000 0.461 100 P HA -0.158 nan 4.420 nan 0.000 0.219 100 P C 0.826 177.871 177.300 -0.424 0.000 1.146 100 P CA 0.829 63.549 63.100 -0.632 0.000 0.808 100 P CB 0.168 31.791 31.700 -0.127 0.000 0.779 101 E N 0.122 120.173 120.200 -0.248 0.000 2.204 101 E HA -0.182 4.169 4.350 0.001 0.000 0.195 101 E C 1.668 178.185 176.600 -0.139 0.000 0.990 101 E CA 1.246 57.566 56.400 -0.133 0.000 0.821 101 E CB -0.958 28.691 29.700 -0.085 0.000 0.750 101 E HN 0.161 nan 8.360 nan 0.000 0.477 102 N N -0.250 118.314 118.700 -0.228 0.000 2.381 102 N HA -0.126 4.615 4.740 0.001 0.000 0.182 102 N C 1.183 176.657 175.510 -0.061 0.000 1.025 102 N CA 0.901 53.867 53.050 -0.139 0.000 0.888 102 N CB -0.238 38.186 38.487 -0.105 0.000 0.965 102 N HN 0.251 nan 8.380 nan 0.000 0.438 103 F N 1.373 121.302 119.950 -0.035 0.000 2.186 103 F HA 0.007 4.534 4.527 0.001 0.000 0.299 103 F C 2.448 178.237 175.800 -0.018 0.000 1.090 103 F CA 0.489 58.456 58.000 -0.055 0.000 1.307 103 F CB -0.690 38.243 39.000 -0.112 0.000 1.019 103 F HN -0.109 nan 8.300 nan 0.000 0.489 104 R N 0.632 121.213 120.500 0.135 0.000 2.075 104 R HA -0.059 4.282 4.340 0.001 0.000 0.232 104 R C 2.262 178.594 176.300 0.053 0.000 1.126 104 R CA 1.025 57.175 56.100 0.083 0.000 0.963 104 R CB -0.958 29.366 30.300 0.040 0.000 0.858 104 R HN 0.264 nan 8.270 nan 0.000 0.435 105 L N -0.197 121.014 121.223 -0.020 0.000 1.989 105 L HA -0.224 4.117 4.340 0.001 0.000 0.211 105 L C 2.201 179.095 176.870 0.039 0.000 1.071 105 L CA 1.145 55.919 54.840 -0.110 0.000 0.749 105 L CB -0.722 41.097 42.059 -0.401 0.000 0.890 105 L HN 0.218 nan 8.230 nan 0.000 0.431 106 L N 0.529 121.808 121.223 0.094 0.000 2.046 106 L HA -0.095 4.246 4.340 0.001 0.000 0.208 106 L C 2.396 179.357 176.870 0.152 0.000 1.077 106 L CA 2.195 57.126 54.840 0.151 0.000 0.747 106 L CB -1.230 40.956 42.059 0.211 0.000 0.896 106 L HN 0.163 nan 8.230 nan 0.000 0.432 107 G N -0.997 107.920 108.800 0.195 0.000 2.442 107 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 107 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 107 G C 1.467 176.423 174.900 0.094 0.000 1.141 107 G CA 1.054 46.271 45.100 0.194 0.000 0.763 107 G HN 0.588 nan 8.290 nan 0.000 0.554 108 N N -0.276 118.482 118.700 0.096 0.000 2.142 108 N HA -0.076 4.665 4.740 0.001 0.000 0.186 108 N C 2.226 177.771 175.510 0.058 0.000 1.023 108 N CA 0.827 53.927 53.050 0.085 0.000 0.852 108 N CB -0.036 38.509 38.487 0.096 0.000 0.998 108 N HN 0.160 nan 8.380 nan 0.000 0.424 109 V N 1.489 121.445 119.914 0.071 0.000 2.407 109 V HA -0.186 3.935 4.120 0.001 0.000 0.248 109 V C 2.194 178.255 176.094 -0.056 0.000 1.055 109 V CA 1.130 63.449 62.300 0.032 0.000 1.049 109 V CB -0.412 31.458 31.823 0.079 0.000 0.662 109 V HN 0.301 nan 8.190 nan 0.000 0.455 110 L N -0.070 121.107 121.223 -0.077 0.000 2.046 110 L HA -0.119 4.222 4.340 0.001 0.000 0.208 110 L C 2.363 179.110 176.870 -0.204 0.000 1.077 110 L CA 1.842 56.575 54.840 -0.180 0.000 0.747 110 L CB -0.462 41.416 42.059 -0.301 0.000 0.896 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.130 118.709 119.914 -0.125 0.000 2.287 111 V HA -0.380 3.741 4.120 0.001 0.000 0.248 111 V C 2.641 178.589 176.094 -0.245 0.000 1.053 111 V CA 1.972 64.198 62.300 -0.124 0.000 1.027 111 V CB -0.939 30.938 31.823 0.090 0.000 0.646 111 V HN 0.652 nan 8.190 nan 0.000 0.447 112 C N -0.576 118.640 119.300 -0.139 0.000 2.413 112 C HA -0.116 4.345 4.460 0.001 0.000 0.277 112 C C 2.750 177.612 174.990 -0.213 0.000 1.265 112 C CA 0.990 59.923 59.018 -0.142 0.000 1.752 112 C CB -0.881 26.805 27.740 -0.090 0.000 1.998 112 C HN 0.464 nan 8.230 nan 0.000 0.489 113 V N 0.762 120.525 119.914 -0.253 0.000 2.427 113 V HA -0.192 3.928 4.120 0.001 0.000 0.248 113 V C 2.319 178.138 176.094 -0.459 0.000 1.051 113 V CA 1.653 63.762 62.300 -0.319 0.000 1.048 113 V CB -0.615 31.002 31.823 -0.343 0.000 0.666 113 V HN 0.550 nan 8.190 nan 0.000 0.456 114 L N 0.164 121.079 121.223 -0.512 0.000 2.017 114 L HA -0.162 4.179 4.340 0.001 0.000 0.208 114 L C 2.769 179.264 176.870 -0.625 0.000 1.073 114 L CA 1.667 56.164 54.840 -0.572 0.000 0.745 114 L CB -0.831 40.746 42.059 -0.803 0.000 0.894 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -1.131 121.187 122.820 -0.838 0.000 1.902 115 A HA -0.278 4.043 4.320 0.001 0.000 0.217 115 A C 2.222 179.767 177.584 -0.066 0.000 1.181 115 A CA 1.631 53.421 52.037 -0.411 0.000 0.623 115 A CB -1.007 17.903 19.000 -0.151 0.000 0.818 115 A HN 0.514 nan 8.150 nan 0.000 0.443 116 H N -1.535 117.425 119.070 -0.183 0.000 2.352 116 H HA -0.192 4.364 4.556 0.001 0.000 0.299 116 H C 2.069 177.383 175.328 -0.022 0.000 1.097 116 H CA 1.990 57.993 56.048 -0.074 0.000 1.311 116 H CB -0.102 29.619 29.762 -0.068 0.000 1.377 116 H HN 0.754 nan 8.280 nan 0.000 0.504 117 H N -1.368 117.489 119.070 -0.355 0.000 2.333 117 H HA -0.093 4.464 4.556 0.001 0.000 0.302 117 H C 1.704 176.663 175.328 -0.616 0.000 1.075 117 H CA 1.012 56.695 56.048 -0.609 0.000 1.348 117 H CB 0.097 29.350 29.762 -0.848 0.000 1.393 117 H HN 0.312 nan 8.280 nan 0.000 0.509 118 F N 0.528 120.487 119.950 0.014 0.000 2.743 118 F HA 0.131 4.659 4.527 0.001 0.000 0.297 118 F C 1.904 177.738 175.800 0.057 0.000 1.131 118 F CA 0.583 58.606 58.000 0.039 0.000 1.426 118 F CB -0.209 38.850 39.000 0.098 0.000 1.116 118 F HN 0.270 nan 8.300 nan 0.000 0.583 119 G N 1.781 110.674 108.800 0.155 0.000 2.634 119 G HA2 -0.464 3.496 3.960 0.001 0.000 0.309 119 G HA3 -0.464 3.496 3.960 0.001 0.000 0.309 119 G C 1.389 176.403 174.900 0.189 0.000 1.265 119 G CA 0.765 45.945 45.100 0.133 0.000 0.998 119 G HN 0.463 nan 8.290 nan 0.000 0.551 120 K N 0.711 121.194 120.400 0.137 0.000 2.281 120 K HA 0.012 4.333 4.320 0.001 0.000 0.203 120 K C 1.997 178.680 176.600 0.138 0.000 1.046 120 K CA 2.022 58.382 56.287 0.122 0.000 0.938 120 K CB -0.122 32.426 32.500 0.080 0.000 0.737 120 K HN 0.614 nan 8.250 nan 0.000 0.458 121 E N 0.176 120.483 120.200 0.178 0.000 2.268 121 E HA -0.105 4.245 4.350 0.001 0.000 0.195 121 E C -0.231 176.477 176.600 0.180 0.000 0.995 121 E CA 0.372 56.867 56.400 0.158 0.000 0.836 121 E CB 0.004 29.816 29.700 0.187 0.000 0.763 121 E HN 0.294 nan 8.360 nan 0.000 0.491 122 F N 2.486 122.496 119.950 0.100 0.000 2.626 122 F HA 0.045 4.573 4.527 0.001 0.000 0.353 122 F C 0.494 176.335 175.800 0.069 0.000 1.230 122 F CA -0.360 57.691 58.000 0.085 0.000 1.298 122 F CB -0.329 38.745 39.000 0.123 0.000 1.670 122 F HN -0.226 nan 8.300 nan 0.000 0.633 123 T N 1.395 115.881 114.554 -0.114 0.000 2.813 123 T HA 0.213 4.563 4.350 0.001 0.000 0.297 123 T C -1.564 173.026 174.700 -0.183 0.000 1.036 123 T CA -1.450 60.593 62.100 -0.095 0.000 1.044 123 T CB 1.131 69.965 68.868 -0.057 0.000 0.993 123 T HN 0.146 nan 8.240 nan 0.000 0.535 124 P HA -0.059 nan 4.420 nan 0.000 0.215 124 P C -1.455 175.782 177.300 -0.105 0.000 1.163 124 P CA 1.519 64.573 63.100 -0.076 0.000 0.894 124 P CB -1.208 30.476 31.700 -0.028 0.000 0.791 125 P HA -0.092 nan 4.420 nan 0.000 0.218 125 P C 1.548 178.773 177.300 -0.124 0.000 1.149 125 P CA 1.023 64.071 63.100 -0.086 0.000 0.817 125 P CB -0.406 31.256 31.700 -0.065 0.000 0.785 126 V N -0.219 119.579 119.914 -0.194 0.000 2.453 126 V HA -0.226 3.895 4.120 0.001 0.000 0.247 126 V C 2.695 178.601 176.094 -0.313 0.000 1.048 126 V CA 1.699 63.857 62.300 -0.238 0.000 1.049 126 V CB -1.125 30.532 31.823 -0.275 0.000 0.672 126 V HN 0.177 nan 8.190 nan 0.000 0.457 127 Q N 0.137 119.637 119.800 -0.499 0.000 2.084 127 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 127 Q C 2.287 178.269 176.000 -0.030 0.000 0.978 127 Q CA 1.945 57.546 55.803 -0.336 0.000 0.844 127 Q CB -0.272 28.348 28.738 -0.197 0.000 0.898 127 Q HN 0.607 nan 8.270 nan 0.000 0.426 128 A N 0.940 123.729 122.820 -0.052 0.000 1.917 128 A HA -0.198 4.122 4.320 0.001 0.000 0.219 128 A C 2.291 179.869 177.584 -0.010 0.000 1.182 128 A CA 1.966 53.995 52.037 -0.013 0.000 0.633 128 A CB -1.051 17.933 19.000 -0.028 0.000 0.819 128 A HN 0.583 nan 8.150 nan 0.000 0.448 129 A N -1.754 121.037 122.820 -0.048 0.000 1.902 129 A HA -0.070 4.250 4.320 0.001 0.000 0.217 129 A C 2.101 179.621 177.584 -0.108 0.000 1.181 129 A CA 1.566 53.539 52.037 -0.107 0.000 0.623 129 A CB -0.795 18.102 19.000 -0.173 0.000 0.818 129 A HN 0.567 nan 8.150 nan 0.000 0.443 130 Y N 0.303 120.597 120.300 -0.009 0.000 2.224 130 Y HA -0.195 4.355 4.550 0.001 0.000 0.289 130 Y C 2.791 178.732 175.900 0.068 0.000 1.146 130 Y CA 1.750 59.887 58.100 0.062 0.000 1.182 130 Y CB -0.066 38.508 38.460 0.190 0.000 0.983 130 Y HN 0.327 nan 8.280 nan 0.000 0.524 131 Q N 0.417 120.334 119.800 0.196 0.000 2.170 131 Q HA -0.172 4.169 4.340 0.001 0.000 0.203 131 Q C 1.909 177.960 176.000 0.085 0.000 0.976 131 Q CA 1.322 57.208 55.803 0.138 0.000 0.858 131 Q CB -0.219 28.581 28.738 0.103 0.000 0.907 131 Q HN 0.554 nan 8.270 nan 0.000 0.433 132 K N -0.025 120.400 120.400 0.041 0.000 2.062 132 K HA -0.042 4.278 4.320 0.001 0.000 0.205 132 K C 2.239 178.843 176.600 0.007 0.000 1.051 132 K CA 1.071 57.364 56.287 0.010 0.000 0.941 132 K CB -0.075 32.411 32.500 -0.024 0.000 0.719 132 K HN -0.028 nan 8.250 nan 0.000 0.440 133 V N 1.973 121.887 119.914 -0.000 0.000 2.261 133 V HA -0.241 3.880 4.120 0.001 0.000 0.246 133 V C 2.517 178.660 176.094 0.083 0.000 1.047 133 V CA 2.035 64.340 62.300 0.008 0.000 1.015 133 V CB -0.712 31.085 31.823 -0.042 0.000 0.642 133 V HN 0.263 nan 8.190 nan 0.000 0.446 134 V N -0.533 119.481 119.914 0.167 0.000 2.490 134 V HA -0.131 3.989 4.120 0.001 0.000 0.250 134 V C 2.421 178.575 176.094 0.100 0.000 1.061 134 V CA 1.941 64.374 62.300 0.222 0.000 1.064 134 V CB -1.266 30.714 31.823 0.262 0.000 0.670 134 V HN 0.392 nan 8.190 nan 0.000 0.461 135 A N 1.277 124.137 122.820 0.066 0.000 1.930 135 A HA 0.127 4.447 4.320 0.001 0.000 0.217 135 A C 2.386 179.964 177.584 -0.011 0.000 1.175 135 A CA 1.766 53.824 52.037 0.034 0.000 0.627 135 A CB -1.454 17.567 19.000 0.035 0.000 0.815 135 A HN 0.692 nan 8.150 nan 0.000 0.443 136 G N -0.336 108.451 108.800 -0.023 0.000 2.433 136 G HA2 -0.145 3.816 3.960 0.001 0.000 0.216 136 G HA3 -0.145 3.816 3.960 0.001 0.000 0.216 136 G C 1.537 176.347 174.900 -0.151 0.000 1.186 136 G CA 1.318 46.384 45.100 -0.058 0.000 0.779 136 G HN 0.296 nan 8.290 nan 0.000 0.543 137 V N 1.712 121.490 119.914 -0.226 0.000 2.287 137 V HA -0.176 3.944 4.120 0.001 0.000 0.248 137 V C 3.370 179.145 176.094 -0.531 0.000 1.053 137 V CA 2.190 64.155 62.300 -0.559 0.000 1.027 137 V CB -0.982 30.437 31.823 -0.673 0.000 0.646 137 V HN 0.497 nan 8.190 nan 0.000 0.447 138 A N 0.431 123.091 122.820 -0.266 0.000 1.908 138 A HA -0.249 4.072 4.320 0.001 0.000 0.218 138 A C 2.067 179.600 177.584 -0.085 0.000 1.181 138 A CA 2.143 54.099 52.037 -0.136 0.000 0.627 138 A CB -0.685 18.338 19.000 0.039 0.000 0.818 138 A HN 0.621 nan 8.150 nan 0.000 0.445 139 N N 0.482 119.142 118.700 -0.067 0.000 2.120 139 N HA -0.100 4.640 4.740 0.001 0.000 0.188 139 N C 1.893 177.384 175.510 -0.031 0.000 1.024 139 N CA 1.616 54.659 53.050 -0.011 0.000 0.852 139 N CB -0.660 37.828 38.487 0.001 0.000 1.003 139 N HN 0.471 nan 8.380 nan 0.000 0.424 140 A N 1.184 123.925 122.820 -0.132 0.000 1.972 140 A HA -0.022 4.298 4.320 0.001 0.000 0.219 140 A C 2.372 179.874 177.584 -0.137 0.000 1.169 140 A CA 0.826 52.789 52.037 -0.123 0.000 0.635 140 A CB -0.635 18.279 19.000 -0.143 0.000 0.810 140 A HN 0.203 nan 8.150 nan 0.000 0.446 141 L N -1.181 119.826 121.223 -0.360 0.000 2.156 141 L HA -0.101 4.239 4.340 0.001 0.000 0.208 141 L C 2.807 179.566 176.870 -0.185 0.000 1.095 141 L CA 0.907 55.442 54.840 -0.508 0.000 0.770 141 L CB -0.259 41.055 42.059 -1.241 0.000 0.914 141 L HN 0.433 nan 8.230 nan 0.000 0.439 142 A N -1.910 120.929 122.820 0.031 0.000 2.208 142 A HA -0.161 4.159 4.320 0.001 0.000 0.209 142 A C 2.037 179.714 177.584 0.155 0.000 1.161 142 A CA 0.268 52.450 52.037 0.242 0.000 0.782 142 A CB -0.811 18.351 19.000 0.271 0.000 0.816 142 A HN 0.459 nan 8.150 nan 0.000 0.477 143 H N 0.523 119.609 119.070 0.026 0.000 2.400 143 H HA -0.151 4.406 4.556 0.001 0.000 0.295 143 H C 0.287 175.638 175.328 0.040 0.000 1.118 143 H CA 1.893 57.955 56.048 0.024 0.000 1.256 143 H CB 0.152 29.919 29.762 0.010 0.000 1.365 143 H HN 0.473 nan 8.280 nan 0.000 0.502 144 K N 0.000 120.422 120.400 0.036 0.000 2.780 144 K HA 0.000 4.321 4.320 0.001 0.000 0.191 144 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 144 K CB 0.000 32.529 32.500 0.048 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543