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 1y7d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDG 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.067 0.000 1.302 2 H N 1.791 120.832 119.070 -0.049 0.000 2.452 2 H HA 0.553 5.110 4.556 0.002 0.000 0.240 2 H C -1.425 173.874 175.328 -0.048 0.000 1.498 2 H CA -0.026 55.997 56.048 -0.042 0.000 1.142 2 H CB 0.179 29.922 29.762 -0.032 0.000 1.599 2 H HN 0.368 nan 8.280 nan 0.000 0.527 3 L N 1.653 122.712 121.223 -0.274 0.000 2.309 3 L HA 0.213 4.555 4.340 0.002 0.000 0.282 3 L C 0.660 177.343 176.870 -0.312 0.000 1.036 3 L CA -0.547 54.128 54.840 -0.276 0.000 0.806 3 L CB 1.904 43.854 42.059 -0.182 0.000 1.220 3 L HN 0.238 nan 8.230 nan 0.000 0.429 4 T N 4.414 118.794 114.554 -0.290 0.000 2.907 4 T HA 0.118 4.469 4.350 0.002 0.000 0.298 4 T C -1.470 173.145 174.700 -0.141 0.000 1.017 4 T CA -1.053 60.922 62.100 -0.207 0.000 1.118 4 T CB 1.305 70.073 68.868 -0.167 0.000 0.948 4 T HN 0.453 nan 8.240 nan 0.000 0.531 5 P HA -0.147 nan 4.420 nan 0.000 0.217 5 P C 0.984 178.238 177.300 -0.076 0.000 1.151 5 P CA 1.318 64.368 63.100 -0.083 0.000 0.849 5 P CB 0.301 31.964 31.700 -0.062 0.000 0.787 6 E N 0.083 120.240 120.200 -0.072 0.000 2.072 6 E HA -0.159 4.192 4.350 0.002 0.000 0.191 6 E C 2.115 178.671 176.600 -0.073 0.000 0.985 6 E CA 1.092 57.455 56.400 -0.061 0.000 0.801 6 E CB -0.603 29.066 29.700 -0.053 0.000 0.750 6 E HN 0.444 nan 8.360 nan 0.000 0.452 7 E N 0.615 120.757 120.200 -0.097 0.000 2.107 7 E HA -0.124 4.227 4.350 0.002 0.000 0.191 7 E C 1.899 178.419 176.600 -0.133 0.000 0.982 7 E CA 0.693 57.023 56.400 -0.116 0.000 0.809 7 E CB 0.016 29.634 29.700 -0.136 0.000 0.756 7 E HN 0.150 nan 8.360 nan 0.000 0.459 8 K N 0.648 120.971 120.400 -0.128 0.000 2.026 8 K HA -0.138 4.183 4.320 0.002 0.000 0.208 8 K C 2.525 179.065 176.600 -0.099 0.000 1.048 8 K CA 1.571 57.780 56.287 -0.129 0.000 0.929 8 K CB -0.219 32.213 32.500 -0.113 0.000 0.713 8 K HN 0.052 nan 8.250 nan 0.000 0.439 9 S N 0.821 116.478 115.700 -0.071 0.000 2.382 9 S HA -0.124 4.347 4.470 0.002 0.000 0.228 9 S C 2.205 176.790 174.600 -0.024 0.000 1.027 9 S CA 1.104 59.279 58.200 -0.041 0.000 0.991 9 S CB -0.166 63.014 63.200 -0.033 0.000 0.823 9 S HN 0.297 nan 8.310 nan 0.000 0.469 10 A N 1.430 124.229 122.820 -0.036 0.000 1.877 10 A HA 0.084 4.406 4.320 0.002 0.000 0.216 10 A C 2.446 180.053 177.584 0.039 0.000 1.186 10 A CA 1.681 53.715 52.037 -0.005 0.000 0.620 10 A CB -1.208 17.777 19.000 -0.025 0.000 0.822 10 A HN 0.476 nan 8.150 nan 0.000 0.443 11 V N -0.725 119.147 119.914 -0.069 0.000 2.237 11 V HA -0.252 3.870 4.120 0.002 0.000 0.245 11 V C 2.729 178.877 176.094 0.090 0.000 1.046 11 V CA 2.578 64.771 62.300 -0.177 0.000 1.007 11 V CB -1.324 30.204 31.823 -0.491 0.000 0.638 11 V HN 0.590 nan 8.190 nan 0.000 0.445 12 T N -0.042 114.524 114.554 0.020 0.000 2.665 12 T HA -0.260 4.091 4.350 0.002 0.000 0.268 12 T C 1.953 176.746 174.700 0.156 0.000 1.035 12 T CA 1.998 64.148 62.100 0.083 0.000 1.151 12 T CB -0.421 68.450 68.868 0.005 0.000 0.862 12 T HN 0.585 nan 8.240 nan 0.000 0.438 13 A N 1.163 124.047 122.820 0.106 0.000 1.933 13 A HA 0.030 4.351 4.320 0.002 0.000 0.218 13 A C 2.263 179.904 177.584 0.095 0.000 1.175 13 A CA 1.060 53.149 52.037 0.087 0.000 0.628 13 A CB -0.646 18.382 19.000 0.047 0.000 0.814 13 A HN 0.465 nan 8.150 nan 0.000 0.444 14 L N -1.328 119.974 121.223 0.131 0.000 2.109 14 L HA -0.083 4.258 4.340 0.002 0.000 0.207 14 L C 2.170 179.084 176.870 0.073 0.000 1.086 14 L CA 1.601 56.433 54.840 -0.014 0.000 0.760 14 L CB -1.015 41.057 42.059 0.022 0.000 0.910 14 L HN 0.764 nan 8.230 nan 0.000 0.437 15 W N 1.110 122.470 121.300 0.100 0.000 2.342 15 W HA -0.190 4.471 4.660 0.002 0.000 0.297 15 W C 1.932 178.519 176.519 0.114 0.000 1.213 15 W CA 1.388 58.825 57.345 0.154 0.000 1.251 15 W CB -0.232 29.353 29.460 0.209 0.000 1.136 15 W HN 0.342 nan 8.180 nan 0.000 0.526 16 G N 0.595 109.506 108.800 0.184 0.000 2.450 16 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 16 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 16 G C 1.460 176.373 174.900 0.023 0.000 1.130 16 G CA 0.737 45.889 45.100 0.088 0.000 0.760 16 G HN 0.249 nan 8.290 nan 0.000 0.557 17 K N -0.184 120.239 120.400 0.038 0.000 2.444 17 K HA 0.206 4.527 4.320 0.002 0.000 0.193 17 K C 0.030 176.711 176.600 0.135 0.000 1.024 17 K CA -0.302 56.055 56.287 0.117 0.000 1.077 17 K CB 0.723 33.370 32.500 0.244 0.000 0.833 17 K HN 0.137 nan 8.250 nan 0.000 0.517 18 V N 2.708 122.574 119.914 -0.081 0.000 2.498 18 V HA 0.028 4.149 4.120 0.002 0.000 0.279 18 V C 0.150 176.074 176.094 -0.283 0.000 1.048 18 V CA -0.840 61.304 62.300 -0.261 0.000 0.967 18 V CB 1.127 32.469 31.823 -0.801 0.000 0.988 18 V HN 0.231 nan 8.190 nan 0.000 0.473 19 N N 4.603 123.166 118.700 -0.229 0.000 2.469 19 N HA 0.122 4.864 4.740 0.002 0.000 0.239 19 N C 0.723 176.111 175.510 -0.203 0.000 1.053 19 N CA -0.048 52.899 53.050 -0.172 0.000 0.937 19 N CB 1.651 40.067 38.487 -0.118 0.000 1.163 19 N HN 0.383 nan 8.380 nan 0.000 0.509 20 V N 3.297 123.106 119.914 -0.175 0.000 2.490 20 V HA -0.222 3.899 4.120 0.002 0.000 0.250 20 V C 1.313 177.366 176.094 -0.068 0.000 1.061 20 V CA 1.634 63.865 62.300 -0.114 0.000 1.064 20 V CB -0.399 31.415 31.823 -0.015 0.000 0.670 20 V HN 0.564 nan 8.190 nan 0.000 0.461 21 D N 0.032 120.397 120.400 -0.058 0.000 2.084 21 D HA -0.160 4.482 4.640 0.002 0.000 0.194 21 D C 2.288 178.562 176.300 -0.044 0.000 0.990 21 D CA 1.555 55.532 54.000 -0.037 0.000 0.826 21 D CB -0.152 40.631 40.800 -0.030 0.000 0.971 21 D HN 0.521 nan 8.370 nan 0.000 0.453 22 E N -0.081 120.084 120.200 -0.058 0.000 2.072 22 E HA -0.064 4.287 4.350 0.002 0.000 0.190 22 E C 2.233 178.791 176.600 -0.070 0.000 0.982 22 E CA 0.446 56.823 56.400 -0.039 0.000 0.803 22 E CB 0.139 29.834 29.700 -0.009 0.000 0.755 22 E HN 0.072 nan 8.360 nan 0.000 0.453 23 V N 0.869 120.680 119.914 -0.171 0.000 2.427 23 V HA -0.147 3.974 4.120 0.002 0.000 0.248 23 V C 2.288 178.303 176.094 -0.131 0.000 1.051 23 V CA 1.897 64.047 62.300 -0.251 0.000 1.048 23 V CB -0.728 30.859 31.823 -0.392 0.000 0.666 23 V HN 0.376 nan 8.190 nan 0.000 0.456 24 G N 0.119 108.868 108.800 -0.086 0.000 2.404 24 G HA2 -0.126 3.835 3.960 0.002 0.000 0.215 24 G HA3 -0.126 3.835 3.960 0.002 0.000 0.215 24 G C 1.633 176.509 174.900 -0.040 0.000 1.174 24 G CA 0.890 45.960 45.100 -0.049 0.000 0.780 24 G HN 0.561 nan 8.290 nan 0.000 0.537 25 G N 0.207 108.988 108.800 -0.032 0.000 2.402 25 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 25 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 25 G C 1.551 176.441 174.900 -0.017 0.000 1.162 25 G CA 1.122 46.211 45.100 -0.019 0.000 0.777 25 G HN 0.509 nan 8.290 nan 0.000 0.539 26 E N 0.283 120.476 120.200 -0.013 0.000 2.106 26 E HA -0.021 4.330 4.350 0.002 0.000 0.192 26 E C 2.791 179.382 176.600 -0.016 0.000 0.984 26 E CA 0.838 57.239 56.400 0.002 0.000 0.806 26 E CB -0.150 29.583 29.700 0.056 0.000 0.750 26 E HN 0.353 nan 8.360 nan 0.000 0.458 27 A N 0.915 123.715 122.820 -0.034 0.000 1.873 27 A HA -0.152 4.169 4.320 0.002 0.000 0.215 27 A C 2.104 179.673 177.584 -0.024 0.000 1.186 27 A CA 1.089 53.103 52.037 -0.039 0.000 0.616 27 A CB -0.643 18.317 19.000 -0.067 0.000 0.823 27 A HN 0.341 nan 8.150 nan 0.000 0.442 28 L N 0.088 121.295 121.223 -0.027 0.000 2.017 28 L HA -0.013 4.328 4.340 0.002 0.000 0.208 28 L C 2.449 179.299 176.870 -0.034 0.000 1.073 28 L CA 2.290 57.115 54.840 -0.025 0.000 0.745 28 L CB -1.009 41.032 42.059 -0.031 0.000 0.894 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 G N -0.932 107.850 108.800 -0.031 0.000 2.421 29 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 29 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 29 G C 1.749 176.626 174.900 -0.039 0.000 1.171 29 G CA 0.810 45.891 45.100 -0.032 0.000 0.775 29 G HN 0.372 nan 8.290 nan 0.000 0.543 30 R N -0.540 119.936 120.500 -0.040 0.000 2.105 30 R HA -0.015 4.326 4.340 0.002 0.000 0.239 30 R C 2.495 178.758 176.300 -0.062 0.000 1.135 30 R CA 1.055 57.118 56.100 -0.062 0.000 0.967 30 R CB -0.498 29.765 30.300 -0.062 0.000 0.861 30 R HN 0.374 nan 8.270 nan 0.000 0.442 31 L N 1.097 122.315 121.223 -0.009 0.000 1.989 31 L HA -0.187 4.154 4.340 0.002 0.000 0.211 31 L C 1.920 178.788 176.870 -0.004 0.000 1.071 31 L CA 1.771 56.642 54.840 0.052 0.000 0.749 31 L CB -0.315 41.786 42.059 0.070 0.000 0.890 31 L HN 0.152 nan 8.230 nan 0.000 0.431 32 L N -1.729 119.481 121.223 -0.021 0.000 2.275 32 L HA -0.143 4.198 4.340 0.002 0.000 0.215 32 L C 2.212 179.039 176.870 -0.071 0.000 1.119 32 L CA 0.527 55.352 54.840 -0.024 0.000 0.790 32 L CB -0.525 41.533 42.059 -0.002 0.000 0.919 32 L HN 0.198 nan 8.230 nan 0.000 0.443 33 V N -1.209 118.645 119.914 -0.100 0.000 2.426 33 V HA -0.108 4.014 4.120 0.002 0.000 0.242 33 V C 2.278 178.243 176.094 -0.215 0.000 1.036 33 V CA 0.828 63.054 62.300 -0.122 0.000 1.044 33 V CB 0.473 32.236 31.823 -0.098 0.000 0.688 33 V HN 0.113 nan 8.190 nan 0.000 0.462 34 V N -1.160 118.549 119.914 -0.342 0.000 2.379 34 V HA -0.117 4.004 4.120 0.002 0.000 0.245 34 V C 0.829 176.371 176.094 -0.920 0.000 1.044 34 V CA 1.374 63.296 62.300 -0.630 0.000 1.036 34 V CB -0.548 30.810 31.823 -0.775 0.000 0.664 34 V HN 0.617 nan 8.190 nan 0.000 0.453 35 Y N 0.420 120.466 120.300 -0.423 0.000 2.836 35 Y HA 0.389 4.940 4.550 0.002 0.000 0.359 35 Y C -1.583 173.818 175.900 -0.833 0.000 1.060 35 Y CA -3.144 54.349 58.100 -1.010 0.000 1.161 35 Y CB 0.069 37.819 38.460 -1.184 0.000 1.225 35 Y HN 0.164 nan 8.280 nan 0.000 0.621 36 P HA -0.219 nan 4.420 nan 0.000 0.218 36 P C 1.138 178.457 177.300 0.033 0.000 1.146 36 P CA 1.708 64.768 63.100 -0.067 0.000 0.813 36 P CB -0.064 31.660 31.700 0.040 0.000 0.778 37 W N 0.981 122.332 121.300 0.085 0.000 2.525 37 W HA -0.068 4.593 4.660 0.002 0.000 0.259 37 W C 1.633 178.175 176.519 0.037 0.000 1.253 37 W CA 1.415 58.781 57.345 0.036 0.000 1.262 37 W CB -2.400 27.076 29.460 0.026 0.000 1.122 37 W HN -0.045 nan 8.180 nan 0.000 0.607 38 T N -1.463 113.031 114.554 -0.099 0.000 3.072 38 T HA -0.140 4.211 4.350 0.002 0.000 0.266 38 T C 1.462 176.293 174.700 0.218 0.000 1.127 38 T CA 1.323 63.496 62.100 0.123 0.000 1.107 38 T CB -0.524 68.400 68.868 0.094 0.000 0.910 38 T HN 0.473 nan 8.240 nan 0.000 0.513 39 Q N 1.062 120.934 119.800 0.120 0.000 2.437 39 Q HA -0.039 4.303 4.340 0.002 0.000 0.210 39 Q C 2.483 178.466 176.000 -0.028 0.000 0.972 39 Q CA 0.809 56.698 55.803 0.143 0.000 0.903 39 Q CB -0.337 28.452 28.738 0.085 0.000 0.967 39 Q HN 0.743 nan 8.270 nan 0.000 0.486 40 R N 0.141 120.520 120.500 -0.201 0.000 2.200 40 R HA -0.147 4.194 4.340 0.002 0.000 0.234 40 R C 0.964 176.907 176.300 -0.596 0.000 1.127 40 R CA 1.430 57.279 56.100 -0.419 0.000 0.989 40 R CB -0.354 29.601 30.300 -0.575 0.000 0.869 40 R HN 0.247 nan 8.270 nan 0.000 0.459 41 F N -0.349 119.338 119.950 -0.439 0.000 2.754 41 F HA 0.247 4.775 4.527 0.002 0.000 0.297 41 F C 0.498 175.643 175.800 -1.091 0.000 1.122 41 F CA -0.005 57.508 58.000 -0.812 0.000 1.400 41 F CB 0.414 38.722 39.000 -1.153 0.000 1.117 41 F HN -0.128 nan 8.300 nan 0.000 0.587 42 F N -0.218 119.592 119.950 -0.233 0.000 2.831 42 F HA 0.270 4.799 4.527 0.002 0.000 0.355 42 F C 1.259 176.873 175.800 -0.310 0.000 1.341 42 F CA -0.473 57.160 58.000 -0.612 0.000 1.201 42 F CB 0.040 38.521 39.000 -0.865 0.000 1.058 42 F HN -0.172 nan 8.300 nan 0.000 0.514 43 E N 0.278 120.447 120.200 -0.053 0.000 2.106 43 E HA -0.143 4.208 4.350 0.002 0.000 0.192 43 E C 2.253 178.917 176.600 0.106 0.000 0.984 43 E CA 1.418 57.831 56.400 0.021 0.000 0.806 43 E CB -0.187 29.507 29.700 -0.011 0.000 0.750 43 E HN 0.423 nan 8.360 nan 0.000 0.458 44 S N -0.339 115.455 115.700 0.157 0.000 2.555 44 S HA 0.017 4.488 4.470 0.002 0.000 0.230 44 S C 1.779 176.620 174.600 0.402 0.000 0.978 44 S CA 0.173 58.519 58.200 0.242 0.000 0.934 44 S CB -0.640 62.697 63.200 0.229 0.000 0.766 44 S HN 0.200 nan 8.310 nan 0.000 0.533 45 F N 1.981 121.986 119.950 0.092 0.000 2.512 45 F HA 0.325 4.853 4.527 0.002 0.000 0.296 45 F C 1.950 177.778 175.800 0.047 0.000 1.110 45 F CA 0.136 58.179 58.000 0.072 0.000 1.446 45 F CB 0.112 39.162 39.000 0.083 0.000 1.092 45 F HN 0.603 nan 8.300 nan 0.000 0.554 46 G N 0.443 109.384 108.800 0.235 0.000 2.295 46 G HA2 -0.202 3.759 3.960 0.002 0.000 0.195 46 G HA3 -0.202 3.759 3.960 0.002 0.000 0.195 46 G C -1.625 173.341 174.900 0.109 0.000 1.269 46 G CA -0.478 44.702 45.100 0.132 0.000 1.170 46 G HN 0.125 nan 8.290 nan 0.000 0.511 47 D N 0.730 121.177 120.400 0.078 0.000 2.325 47 D HA 0.539 5.180 4.640 0.002 0.000 0.251 47 D C 0.992 177.329 176.300 0.061 0.000 1.196 47 D CA -0.185 53.849 54.000 0.058 0.000 0.866 47 D CB 0.437 41.261 40.800 0.039 0.000 1.101 47 D HN 0.508 nan 8.370 nan 0.000 0.476 48 L N 3.019 124.275 121.223 0.056 0.000 3.289 48 L HA 0.197 4.538 4.340 0.002 0.000 0.291 48 L C 1.397 178.285 176.870 0.030 0.000 1.279 48 L CA -0.313 54.556 54.840 0.049 0.000 1.025 48 L CB 0.376 42.474 42.059 0.065 0.000 1.413 48 L HN 0.284 nan 8.230 nan 0.000 0.593 49 S N -0.378 115.338 115.700 0.026 0.000 2.447 49 S HA -0.033 4.438 4.470 0.002 0.000 0.233 49 S C 1.031 175.637 174.600 0.010 0.000 1.006 49 S CA 1.196 59.407 58.200 0.018 0.000 0.957 49 S CB -0.271 62.938 63.200 0.017 0.000 0.773 49 S HN 0.663 nan 8.310 nan 0.000 0.507 50 T N -2.572 111.987 114.554 0.007 0.000 2.883 50 T HA 0.449 4.801 4.350 0.002 0.000 0.301 50 T C -2.842 171.854 174.700 -0.007 0.000 1.158 50 T CA -1.933 60.166 62.100 -0.002 0.000 1.007 50 T CB 1.811 70.678 68.868 -0.001 0.000 1.186 50 T HN -0.307 nan 8.240 nan 0.000 0.499 51 P HA -0.141 nan 4.420 nan 0.000 0.215 51 P C 1.135 178.424 177.300 -0.018 0.000 1.163 51 P CA 1.386 64.470 63.100 -0.026 0.000 0.894 51 P CB -0.028 31.651 31.700 -0.035 0.000 0.791 52 D N -0.320 120.071 120.400 -0.014 0.000 2.104 52 D HA -0.168 4.473 4.640 0.002 0.000 0.194 52 D C 1.934 178.232 176.300 -0.003 0.000 0.994 52 D CA 1.757 55.751 54.000 -0.010 0.000 0.830 52 D CB -0.772 40.023 40.800 -0.010 0.000 0.959 52 D HN 0.144 nan 8.370 nan 0.000 0.452 53 A N 0.873 123.695 122.820 0.002 0.000 2.015 53 A HA -0.050 4.272 4.320 0.002 0.000 0.219 53 A C 2.554 180.149 177.584 0.018 0.000 1.163 53 A CA 0.798 52.842 52.037 0.011 0.000 0.646 53 A CB -0.444 18.566 19.000 0.016 0.000 0.806 53 A HN 0.135 nan 8.150 nan 0.000 0.448 54 V N -0.154 119.767 119.914 0.012 0.000 2.273 54 V HA -0.199 3.922 4.120 0.002 0.000 0.242 54 V C 2.606 178.705 176.094 0.008 0.000 1.035 54 V CA 1.776 64.086 62.300 0.016 0.000 1.013 54 V CB -0.587 31.237 31.823 0.003 0.000 0.652 54 V HN 0.477 nan 8.190 nan 0.000 0.452 55 M N 0.686 120.284 119.600 -0.004 0.000 2.202 55 M HA -0.089 4.393 4.480 0.002 0.000 0.262 55 M C 2.145 178.443 176.300 -0.004 0.000 1.063 55 M CA 2.052 57.347 55.300 -0.008 0.000 1.097 55 M CB -1.742 30.849 32.600 -0.015 0.000 1.382 55 M HN 0.450 nan 8.290 nan 0.000 0.413 56 G N -0.121 108.678 108.800 -0.002 0.000 2.683 56 G HA2 -0.103 3.858 3.960 0.002 0.000 0.213 56 G HA3 -0.103 3.858 3.960 0.002 0.000 0.213 56 G C 0.759 175.658 174.900 -0.002 0.000 1.142 56 G CA -0.223 44.875 45.100 -0.003 0.000 0.793 56 G HN 0.424 nan 8.290 nan 0.000 0.534 57 N N 1.719 120.424 118.700 0.008 0.000 2.434 57 N HA 0.043 4.785 4.740 0.002 0.000 0.268 57 N C -0.995 174.507 175.510 -0.014 0.000 1.256 57 N CA -1.304 51.752 53.050 0.010 0.000 0.914 57 N CB 1.853 40.369 38.487 0.048 0.000 1.088 57 N HN 0.035 nan 8.380 nan 0.000 0.478 58 P HA -0.142 nan 4.420 nan 0.000 0.218 58 P C 0.856 178.090 177.300 -0.110 0.000 1.149 58 P CA 1.265 64.331 63.100 -0.057 0.000 0.817 58 P CB 0.446 32.112 31.700 -0.056 0.000 0.785 59 K N -0.387 119.899 120.400 -0.190 0.000 2.148 59 K HA -0.037 4.285 4.320 0.002 0.000 0.204 59 K C 2.071 178.436 176.600 -0.392 0.000 1.050 59 K CA 0.761 56.771 56.287 -0.462 0.000 0.942 59 K CB -0.328 31.659 32.500 -0.855 0.000 0.724 59 K HN -0.026 nan 8.250 nan 0.000 0.446 60 V N 1.023 120.892 119.914 -0.074 0.000 2.323 60 V HA -0.217 3.904 4.120 0.002 0.000 0.244 60 V C 1.927 178.047 176.094 0.043 0.000 1.041 60 V CA 1.644 64.008 62.300 0.107 0.000 1.025 60 V CB -0.223 31.657 31.823 0.096 0.000 0.656 60 V HN 0.178 nan 8.190 nan 0.000 0.451 61 K N 0.606 121.005 120.400 -0.001 0.000 2.063 61 K HA -0.106 4.215 4.320 0.002 0.000 0.208 61 K C 2.140 178.739 176.600 -0.002 0.000 1.048 61 K CA 1.669 57.952 56.287 -0.006 0.000 0.928 61 K CB -0.703 31.787 32.500 -0.017 0.000 0.713 61 K HN 0.473 nan 8.250 nan 0.000 0.442 62 A N -0.409 122.404 122.820 -0.013 0.000 1.968 62 A HA -0.164 4.158 4.320 0.002 0.000 0.217 62 A C 1.989 179.606 177.584 0.055 0.000 1.169 62 A CA 1.717 53.753 52.037 -0.002 0.000 0.638 62 A CB -0.638 18.339 19.000 -0.038 0.000 0.812 62 A HN 0.449 nan 8.150 nan 0.000 0.446 63 H N -0.409 118.657 119.070 -0.007 0.000 2.436 63 H HA 0.078 4.635 4.556 0.002 0.000 0.294 63 H C 2.102 177.474 175.328 0.073 0.000 1.048 63 H CA 1.484 57.583 56.048 0.085 0.000 1.353 63 H CB -0.446 29.455 29.762 0.232 0.000 1.414 63 H HN 0.314 nan 8.280 nan 0.000 0.536 64 G N 0.643 109.441 108.800 -0.003 0.000 2.440 64 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 64 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 64 G C 1.729 176.599 174.900 -0.050 0.000 1.154 64 G CA 0.623 45.691 45.100 -0.054 0.000 0.767 64 G HN 0.338 nan 8.290 nan 0.000 0.552 65 K N 0.504 120.891 120.400 -0.022 0.000 2.155 65 K HA -0.021 4.300 4.320 0.002 0.000 0.203 65 K C 2.392 179.002 176.600 0.016 0.000 1.052 65 K CA 1.169 57.457 56.287 0.002 0.000 0.948 65 K CB -0.126 32.378 32.500 0.007 0.000 0.728 65 K HN 0.338 nan 8.250 nan 0.000 0.448 66 K N 0.371 120.764 120.400 -0.012 0.000 2.062 66 K HA -0.066 4.255 4.320 0.002 0.000 0.205 66 K C 1.961 178.562 176.600 0.002 0.000 1.051 66 K CA 0.826 57.116 56.287 0.006 0.000 0.941 66 K CB 0.125 32.638 32.500 0.020 0.000 0.719 66 K HN -0.107 nan 8.250 nan 0.000 0.440 67 V N 1.657 121.515 119.914 -0.093 0.000 2.261 67 V HA -0.249 3.872 4.120 0.002 0.000 0.246 67 V C 2.318 178.464 176.094 0.086 0.000 1.047 67 V CA 1.464 63.742 62.300 -0.037 0.000 1.015 67 V CB -0.328 31.405 31.823 -0.150 0.000 0.642 67 V HN 0.412 nan 8.190 nan 0.000 0.446 68 L N 0.151 121.427 121.223 0.088 0.000 2.201 68 L HA -0.076 4.265 4.340 0.002 0.000 0.212 68 L C 2.420 179.487 176.870 0.328 0.000 1.105 68 L CA 1.741 56.703 54.840 0.203 0.000 0.775 68 L CB -1.333 40.801 42.059 0.126 0.000 0.913 68 L HN 0.503 nan 8.230 nan 0.000 0.440 69 G N -0.243 108.685 108.800 0.214 0.000 2.552 69 G HA2 -0.307 3.655 3.960 0.002 0.000 0.216 69 G HA3 -0.307 3.655 3.960 0.002 0.000 0.216 69 G C 1.722 176.761 174.900 0.232 0.000 1.240 69 G CA 0.952 46.171 45.100 0.199 0.000 0.796 69 G HN 0.473 nan 8.290 nan 0.000 0.568 70 A N 0.161 123.110 122.820 0.216 0.000 1.948 70 A HA -0.022 4.300 4.320 0.002 0.000 0.220 70 A C 2.231 180.024 177.584 0.349 0.000 1.177 70 A CA 1.834 54.020 52.037 0.249 0.000 0.636 70 A CB -0.608 18.545 19.000 0.255 0.000 0.815 70 A HN 0.480 nan 8.150 nan 0.000 0.449 71 F N 0.530 120.591 119.950 0.185 0.000 2.102 71 F HA -0.155 4.374 4.527 0.002 0.000 0.298 71 F C 2.674 178.540 175.800 0.111 0.000 1.105 71 F CA 1.886 59.975 58.000 0.149 0.000 1.239 71 F CB -0.433 38.606 39.000 0.065 0.000 0.991 71 F HN 0.210 nan 8.300 nan 0.000 0.474 72 S N 0.258 116.204 115.700 0.410 0.000 2.372 72 S HA -0.254 4.217 4.470 0.002 0.000 0.227 72 S C 1.634 176.306 174.600 0.119 0.000 1.044 72 S CA 1.938 60.347 58.200 0.349 0.000 1.050 72 S CB -0.569 62.970 63.200 0.566 0.000 0.901 72 S HN 0.508 nan 8.310 nan 0.000 0.447 73 D N 0.301 120.774 120.400 0.122 0.000 2.178 73 D HA -0.007 4.634 4.640 0.002 0.000 0.202 73 D C 1.992 178.285 176.300 -0.011 0.000 0.974 73 D CA 1.083 55.121 54.000 0.063 0.000 0.841 73 D CB -0.885 39.938 40.800 0.039 0.000 0.953 73 D HN 0.514 nan 8.370 nan 0.000 0.478 74 G N 0.510 109.254 108.800 -0.093 0.000 2.471 74 G HA2 -0.144 3.817 3.960 0.002 0.000 0.219 74 G HA3 -0.144 3.817 3.960 0.002 0.000 0.219 74 G C 1.570 176.368 174.900 -0.170 0.000 1.125 74 G CA -0.009 44.969 45.100 -0.204 0.000 0.775 74 G HN 0.268 nan 8.290 nan 0.000 0.548 75 L N 0.460 121.526 121.223 -0.261 0.000 2.551 75 L HA 0.108 4.449 4.340 0.002 0.000 0.228 75 L C 2.815 179.584 176.870 -0.168 0.000 1.153 75 L CA 0.490 55.140 54.840 -0.316 0.000 0.851 75 L CB -0.002 41.759 42.059 -0.496 0.000 0.959 75 L HN 0.317 nan 8.230 nan 0.000 0.451 76 A N -1.613 121.170 122.820 -0.061 0.000 2.267 76 A HA 0.024 4.346 4.320 0.002 0.000 0.213 76 A C 0.502 177.853 177.584 -0.389 0.000 1.192 76 A CA 0.220 52.164 52.037 -0.154 0.000 0.851 76 A CB -0.316 18.625 19.000 -0.098 0.000 0.881 76 A HN 0.473 nan 8.150 nan 0.000 0.494 77 H N -1.499 117.464 119.070 -0.178 0.000 2.676 77 H HA 0.299 4.856 4.556 0.002 0.000 0.238 77 H C 0.525 175.752 175.328 -0.168 0.000 1.276 77 H CA -0.625 55.319 56.048 -0.174 0.000 0.983 77 H CB 0.095 29.729 29.762 -0.215 0.000 2.000 77 H HN 0.162 nan 8.280 nan 0.000 0.584 78 L N 0.599 121.772 121.223 -0.083 0.000 2.549 78 L HA -0.081 4.261 4.340 0.002 0.000 0.230 78 L C 0.784 177.606 176.870 -0.079 0.000 1.162 78 L CA 1.472 56.250 54.840 -0.104 0.000 0.834 78 L CB -0.009 41.963 42.059 -0.144 0.000 0.947 78 L HN 0.397 nan 8.230 nan 0.000 0.452 79 D N -1.712 118.648 120.400 -0.067 0.000 2.398 79 D HA 0.088 4.730 4.640 0.002 0.000 0.210 79 D C 0.232 176.506 176.300 -0.043 0.000 1.094 79 D CA 0.219 54.185 54.000 -0.055 0.000 0.839 79 D CB 0.295 41.059 40.800 -0.060 0.000 0.963 79 D HN 0.206 nan 8.370 nan 0.000 0.506 80 N N 0.561 119.237 118.700 -0.039 0.000 2.725 80 N HA 0.076 4.818 4.740 0.002 0.000 0.225 80 N C 0.633 176.103 175.510 -0.067 0.000 1.465 80 N CA -0.011 53.012 53.050 -0.046 0.000 0.830 80 N CB -0.036 38.430 38.487 -0.034 0.000 1.460 80 N HN -0.163 nan 8.380 nan 0.000 0.538 81 L N 0.177 121.372 121.223 -0.048 0.000 2.093 81 L HA -0.051 4.290 4.340 0.002 0.000 0.208 81 L C 2.097 178.985 176.870 0.029 0.000 1.085 81 L CA 0.967 55.809 54.840 0.004 0.000 0.755 81 L CB -0.141 41.971 42.059 0.089 0.000 0.904 81 L HN 0.308 nan 8.230 nan 0.000 0.435 82 K N 0.340 120.721 120.400 -0.032 0.000 2.020 82 K HA -0.166 4.155 4.320 0.002 0.000 0.212 82 K C 2.039 178.621 176.600 -0.030 0.000 1.050 82 K CA 1.766 58.003 56.287 -0.084 0.000 0.929 82 K CB -0.649 31.682 32.500 -0.281 0.000 0.714 82 K HN 0.347 nan 8.250 nan 0.000 0.443 83 G N -0.972 107.788 108.800 -0.067 0.000 2.421 83 G HA2 -0.185 3.777 3.960 0.002 0.000 0.217 83 G HA3 -0.185 3.777 3.960 0.002 0.000 0.217 83 G C 1.364 176.180 174.900 -0.140 0.000 1.143 83 G CA 1.242 46.306 45.100 -0.061 0.000 0.784 83 G HN 0.300 nan 8.290 nan 0.000 0.541 84 T N 0.599 114.987 114.554 -0.276 0.000 2.821 84 T HA -0.017 4.334 4.350 0.002 0.000 0.267 84 T C 1.629 175.986 174.700 -0.571 0.000 1.046 84 T CA 0.701 62.459 62.100 -0.570 0.000 1.139 84 T CB -0.258 68.061 68.868 -0.914 0.000 0.871 84 T HN 0.329 nan 8.240 nan 0.000 0.454 85 F N 0.498 120.397 119.950 -0.086 0.000 2.664 85 F HA 0.491 5.019 4.527 0.002 0.000 0.303 85 F C 2.187 177.990 175.800 0.005 0.000 1.092 85 F CA -0.518 57.447 58.000 -0.059 0.000 1.305 85 F CB -0.150 38.789 39.000 -0.101 0.000 1.054 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.480 123.391 122.820 0.151 0.000 1.873 86 A HA -0.228 4.094 4.320 0.002 0.000 0.218 86 A C 2.260 179.915 177.584 0.117 0.000 1.193 86 A CA 2.656 54.787 52.037 0.156 0.000 0.629 86 A CB -1.204 17.867 19.000 0.118 0.000 0.826 86 A HN 0.321 nan 8.150 nan 0.000 0.447 87 T N -0.290 114.313 114.554 0.083 0.000 2.788 87 T HA -0.098 4.254 4.350 0.002 0.000 0.268 87 T C 1.740 176.504 174.700 0.108 0.000 1.044 87 T CA 1.429 63.571 62.100 0.070 0.000 1.139 87 T CB -0.279 68.612 68.868 0.040 0.000 0.867 87 T HN 0.198 nan 8.240 nan 0.000 0.454 88 L N 1.017 122.337 121.223 0.163 0.000 2.156 88 L HA 0.108 4.450 4.340 0.002 0.000 0.208 88 L C 2.685 179.732 176.870 0.295 0.000 1.095 88 L CA 1.192 56.183 54.840 0.251 0.000 0.770 88 L CB -0.841 41.393 42.059 0.292 0.000 0.914 88 L HN 0.217 nan 8.230 nan 0.000 0.439 89 S N -0.652 115.169 115.700 0.202 0.000 2.355 89 S HA -0.175 4.296 4.470 0.002 0.000 0.222 89 S C 1.803 176.481 174.600 0.131 0.000 1.031 89 S CA 1.362 59.687 58.200 0.208 0.000 0.993 89 S CB -0.141 63.192 63.200 0.221 0.000 0.859 89 S HN 0.620 nan 8.310 nan 0.000 0.453 90 E N 0.689 120.935 120.200 0.077 0.000 2.106 90 E HA -0.122 4.229 4.350 0.002 0.000 0.192 90 E C 2.109 178.692 176.600 -0.029 0.000 0.984 90 E CA 1.046 57.449 56.400 0.005 0.000 0.806 90 E CB -0.370 29.340 29.700 0.015 0.000 0.750 90 E HN 0.419 nan 8.360 nan 0.000 0.458 91 L N 1.092 122.328 121.223 0.021 0.000 2.017 91 L HA -0.176 4.165 4.340 0.002 0.000 0.208 91 L C 2.045 178.838 176.870 -0.127 0.000 1.073 91 L CA 2.030 56.843 54.840 -0.044 0.000 0.745 91 L CB -0.456 41.597 42.059 -0.010 0.000 0.894 91 L HN 0.046 nan 8.230 nan 0.000 0.432 92 H N -2.176 116.885 119.070 -0.015 0.000 2.387 92 H HA -0.168 4.390 4.556 0.002 0.000 0.299 92 H C 2.349 177.599 175.328 -0.129 0.000 1.090 92 H CA 1.859 57.942 56.048 0.059 0.000 1.332 92 H CB -0.519 29.474 29.762 0.386 0.000 1.386 92 H HN 0.546 nan 8.280 nan 0.000 0.516 93 C N 0.335 119.419 119.300 -0.361 0.000 2.675 93 C HA -0.083 4.378 4.460 0.002 0.000 0.285 93 C C 2.224 176.979 174.990 -0.392 0.000 1.282 93 C CA 0.993 59.578 59.018 -0.722 0.000 1.708 93 C CB -0.458 26.605 27.740 -1.128 0.000 2.134 93 C HN 0.561 nan 8.230 nan 0.000 0.494 94 D N 0.051 120.278 120.400 -0.290 0.000 2.224 94 D HA -0.033 4.608 4.640 0.002 0.000 0.205 94 D C 2.007 178.107 176.300 -0.334 0.000 0.965 94 D CA 1.153 55.033 54.000 -0.200 0.000 0.852 94 D CB -0.135 40.644 40.800 -0.036 0.000 0.947 94 D HN 0.458 nan 8.370 nan 0.000 0.494 95 K N -0.375 119.798 120.400 -0.378 0.000 2.273 95 K HA 0.274 4.596 4.320 0.002 0.000 0.206 95 K C 2.046 178.372 176.600 -0.457 0.000 1.072 95 K CA 0.131 56.217 56.287 -0.335 0.000 0.953 95 K CB 0.095 32.489 32.500 -0.176 0.000 1.043 95 K HN -0.034 nan 8.250 nan 0.000 0.477 96 L N 0.250 121.239 121.223 -0.389 0.000 2.341 96 L HA 0.065 4.406 4.340 0.002 0.000 0.214 96 L C -0.255 176.536 176.870 -0.132 0.000 1.115 96 L CA 0.252 54.946 54.840 -0.243 0.000 0.820 96 L CB -0.540 41.369 42.059 -0.250 0.000 0.944 96 L HN 0.426 nan 8.230 nan 0.000 0.452 97 H N -0.540 118.542 119.070 0.021 0.000 2.692 97 H HA -0.102 4.456 4.556 0.002 0.000 0.316 97 H C -0.328 175.099 175.328 0.165 0.000 1.176 97 H CA 0.150 56.247 56.048 0.082 0.000 1.142 97 H CB -2.076 27.738 29.762 0.086 0.000 1.475 97 H HN 0.078 nan 8.280 nan 0.000 0.423 98 V N 1.402 121.397 119.914 0.135 0.000 2.406 98 V HA 0.051 4.172 4.120 0.002 0.000 0.272 98 V C 1.019 177.117 176.094 0.007 0.000 1.043 98 V CA -0.538 61.681 62.300 -0.135 0.000 0.915 98 V CB 1.796 33.438 31.823 -0.301 0.000 0.988 98 V HN 0.322 nan 8.190 nan 0.000 0.466 99 D N 4.274 124.684 120.400 0.018 0.000 2.425 99 D HA 0.112 4.753 4.640 0.002 0.000 0.247 99 D C 1.442 177.504 176.300 -0.396 0.000 1.147 99 D CA 0.697 54.664 54.000 -0.054 0.000 0.879 99 D CB 1.823 42.657 40.800 0.057 0.000 1.179 99 D HN 0.572 nan 8.370 nan 0.000 0.456 100 G N 3.303 111.801 108.800 -0.502 0.000 2.462 100 G HA2 -0.318 3.643 3.960 0.002 0.000 0.220 100 G HA3 -0.318 3.643 3.960 0.002 0.000 0.220 100 G C 1.251 175.891 174.900 -0.433 0.000 1.121 100 G CA 0.927 45.646 45.100 -0.634 0.000 0.758 100 G HN 0.604 nan 8.290 nan 0.000 0.559 101 E N 1.201 121.237 120.200 -0.273 0.000 2.204 101 E HA -0.103 4.248 4.350 0.002 0.000 0.195 101 E C 2.109 178.602 176.600 -0.180 0.000 0.990 101 E CA 1.312 57.620 56.400 -0.153 0.000 0.821 101 E CB -0.532 29.128 29.700 -0.067 0.000 0.750 101 E HN 0.598 nan 8.360 nan 0.000 0.477 102 N N -1.054 117.460 118.700 -0.309 0.000 2.223 102 N HA -0.123 4.619 4.740 0.002 0.000 0.185 102 N C 1.058 176.442 175.510 -0.211 0.000 1.016 102 N CA 1.135 54.021 53.050 -0.274 0.000 0.863 102 N CB -0.179 38.091 38.487 -0.363 0.000 0.983 102 N HN 0.154 nan 8.380 nan 0.000 0.429 103 F N 1.034 120.927 119.950 -0.095 0.000 2.171 103 F HA -0.041 4.487 4.527 0.002 0.000 0.300 103 F C 2.240 177.992 175.800 -0.080 0.000 1.090 103 F CA 0.844 58.778 58.000 -0.110 0.000 1.293 103 F CB -0.559 38.347 39.000 -0.156 0.000 1.013 103 F HN -0.067 nan 8.300 nan 0.000 0.486 104 R N 0.169 120.708 120.500 0.066 0.000 2.066 104 R HA -0.069 4.272 4.340 0.002 0.000 0.232 104 R C 2.275 178.561 176.300 -0.024 0.000 1.131 104 R CA 1.124 57.237 56.100 0.021 0.000 0.955 104 R CB -0.639 29.659 30.300 -0.004 0.000 0.851 104 R HN 0.270 nan 8.270 nan 0.000 0.432 105 L N 0.270 121.436 121.223 -0.096 0.000 2.017 105 L HA -0.203 4.138 4.340 0.002 0.000 0.208 105 L C 2.370 179.202 176.870 -0.064 0.000 1.073 105 L CA 0.875 55.597 54.840 -0.196 0.000 0.745 105 L CB -0.589 41.232 42.059 -0.397 0.000 0.894 105 L HN 0.201 nan 8.230 nan 0.000 0.432 106 L N 0.596 121.809 121.223 -0.018 0.000 2.013 106 L HA -0.141 4.200 4.340 0.002 0.000 0.212 106 L C 2.397 179.272 176.870 0.008 0.000 1.073 106 L CA 2.228 57.078 54.840 0.017 0.000 0.753 106 L CB -1.195 40.892 42.059 0.046 0.000 0.890 106 L HN 0.184 nan 8.230 nan 0.000 0.432 107 G N -0.687 108.128 108.800 0.026 0.000 2.491 107 G HA2 -0.375 3.586 3.960 0.002 0.000 0.218 107 G HA3 -0.375 3.586 3.960 0.002 0.000 0.218 107 G C 1.472 176.405 174.900 0.055 0.000 1.180 107 G CA 1.029 46.154 45.100 0.043 0.000 0.774 107 G HN 0.485 nan 8.290 nan 0.000 0.562 108 N N 0.286 119.022 118.700 0.059 0.000 2.120 108 N HA -0.095 4.647 4.740 0.002 0.000 0.188 108 N C 2.338 177.895 175.510 0.078 0.000 1.024 108 N CA 1.154 54.253 53.050 0.082 0.000 0.852 108 N CB -0.571 37.965 38.487 0.081 0.000 1.003 108 N HN 0.215 nan 8.380 nan 0.000 0.424 109 V N 1.458 121.416 119.914 0.072 0.000 2.343 109 V HA -0.179 3.942 4.120 0.002 0.000 0.247 109 V C 2.389 178.484 176.094 0.003 0.000 1.051 109 V CA 1.000 63.335 62.300 0.058 0.000 1.036 109 V CB -0.560 31.314 31.823 0.084 0.000 0.654 109 V HN 0.189 nan 8.190 nan 0.000 0.451 110 L N 0.214 121.424 121.223 -0.022 0.000 2.013 110 L HA -0.164 4.177 4.340 0.002 0.000 0.212 110 L C 2.390 179.219 176.870 -0.069 0.000 1.073 110 L CA 2.018 56.815 54.840 -0.072 0.000 0.753 110 L CB -0.655 41.321 42.059 -0.139 0.000 0.890 110 L HN 0.151 nan 8.230 nan 0.000 0.432 111 V N -1.221 118.693 119.914 0.000 0.000 2.392 111 V HA -0.368 3.754 4.120 0.002 0.000 0.249 111 V C 2.638 178.677 176.094 -0.093 0.000 1.059 111 V CA 1.884 64.192 62.300 0.013 0.000 1.051 111 V CB -0.937 31.009 31.823 0.205 0.000 0.658 111 V HN 0.655 nan 8.190 nan 0.000 0.455 112 C N -0.856 118.430 119.300 -0.022 0.000 2.440 112 C HA -0.072 4.389 4.460 0.002 0.000 0.278 112 C C 2.739 177.701 174.990 -0.046 0.000 1.295 112 C CA 0.681 59.687 59.018 -0.020 0.000 1.738 112 C CB -0.738 27.003 27.740 0.001 0.000 1.987 112 C HN 0.448 nan 8.230 nan 0.000 0.492 113 V N 1.122 121.003 119.914 -0.055 0.000 2.307 113 V HA -0.212 3.909 4.120 0.002 0.000 0.245 113 V C 2.335 178.405 176.094 -0.041 0.000 1.045 113 V CA 1.890 64.193 62.300 0.005 0.000 1.024 113 V CB -0.647 31.151 31.823 -0.043 0.000 0.651 113 V HN 0.537 nan 8.190 nan 0.000 0.449 114 L N 0.227 121.293 121.223 -0.261 0.000 2.042 114 L HA -0.189 4.152 4.340 0.002 0.000 0.210 114 L C 2.719 179.294 176.870 -0.491 0.000 1.076 114 L CA 1.672 56.274 54.840 -0.397 0.000 0.749 114 L CB -0.869 40.771 42.059 -0.699 0.000 0.893 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -0.677 121.746 122.820 -0.661 0.000 1.898 115 A HA -0.281 4.040 4.320 0.002 0.000 0.216 115 A C 2.156 179.753 177.584 0.021 0.000 1.181 115 A CA 1.843 53.714 52.037 -0.277 0.000 0.620 115 A CB -0.786 18.195 19.000 -0.033 0.000 0.819 115 A HN 0.493 nan 8.150 nan 0.000 0.442 116 H N -0.605 118.423 119.070 -0.070 0.000 2.319 116 H HA -0.150 4.407 4.556 0.002 0.000 0.299 116 H C 1.977 177.243 175.328 -0.104 0.000 1.092 116 H CA 2.291 58.308 56.048 -0.051 0.000 1.302 116 H CB -0.382 29.362 29.762 -0.030 0.000 1.373 116 H HN 0.679 nan 8.280 nan 0.000 0.497 117 H N -1.650 117.236 119.070 -0.307 0.000 2.333 117 H HA -0.073 4.484 4.556 0.002 0.000 0.302 117 H C 1.554 176.569 175.328 -0.522 0.000 1.075 117 H CA 1.439 57.171 56.048 -0.526 0.000 1.348 117 H CB -0.136 29.208 29.762 -0.696 0.000 1.393 117 H HN 0.381 nan 8.280 nan 0.000 0.509 118 F N 0.543 120.494 119.950 0.001 0.000 2.765 118 F HA 0.127 4.655 4.527 0.002 0.000 0.302 118 F C 2.012 177.843 175.800 0.052 0.000 1.111 118 F CA 0.260 58.276 58.000 0.027 0.000 1.359 118 F CB 0.070 39.109 39.000 0.065 0.000 1.097 118 F HN 0.240 nan 8.300 nan 0.000 0.577 119 G N 2.252 111.150 108.800 0.164 0.000 2.700 119 G HA2 -0.496 3.466 3.960 0.002 0.000 0.350 119 G HA3 -0.496 3.466 3.960 0.002 0.000 0.350 119 G C 1.591 176.605 174.900 0.190 0.000 1.250 119 G CA 1.245 46.426 45.100 0.135 0.000 0.978 119 G HN 0.406 nan 8.290 nan 0.000 0.551 120 K N 0.487 120.968 120.400 0.136 0.000 2.107 120 K HA -0.228 4.094 4.320 0.002 0.000 0.211 120 K C 2.151 178.839 176.600 0.147 0.000 1.049 120 K CA 2.292 58.651 56.287 0.120 0.000 0.927 120 K CB -0.426 32.125 32.500 0.085 0.000 0.714 120 K HN 0.602 nan 8.250 nan 0.000 0.452 121 E N 0.155 120.468 120.200 0.188 0.000 2.209 121 E HA -0.114 4.238 4.350 0.002 0.000 0.196 121 E C 0.047 176.767 176.600 0.200 0.000 0.993 121 E CA 0.573 57.081 56.400 0.179 0.000 0.819 121 E CB -0.064 29.767 29.700 0.218 0.000 0.745 121 E HN 0.293 nan 8.360 nan 0.000 0.477 122 F N 1.954 121.961 119.950 0.095 0.000 2.573 122 F HA 0.097 4.625 4.527 0.002 0.000 0.349 122 F C 0.240 176.083 175.800 0.071 0.000 1.213 122 F CA -0.403 57.642 58.000 0.075 0.000 1.300 122 F CB -0.348 38.717 39.000 0.109 0.000 1.661 122 F HN -0.205 nan 8.300 nan 0.000 0.616 123 T N 1.561 116.067 114.554 -0.081 0.000 2.813 123 T HA 0.212 4.564 4.350 0.002 0.000 0.297 123 T C -1.570 173.020 174.700 -0.184 0.000 1.036 123 T CA -1.524 60.526 62.100 -0.083 0.000 1.044 123 T CB 1.269 70.113 68.868 -0.041 0.000 0.993 123 T HN 0.166 nan 8.240 nan 0.000 0.535 124 P HA -0.056 nan 4.420 nan 0.000 0.216 124 P C -1.466 175.769 177.300 -0.109 0.000 1.157 124 P CA 1.421 64.470 63.100 -0.085 0.000 0.880 124 P CB -1.257 30.426 31.700 -0.029 0.000 0.791 125 P HA -0.095 nan 4.420 nan 0.000 0.216 125 P C 1.658 178.892 177.300 -0.110 0.000 1.153 125 P CA 1.049 64.101 63.100 -0.080 0.000 0.848 125 P CB -0.518 31.148 31.700 -0.057 0.000 0.787 126 V N 0.160 119.972 119.914 -0.170 0.000 2.358 126 V HA -0.254 3.868 4.120 0.002 0.000 0.246 126 V C 2.800 178.731 176.094 -0.271 0.000 1.047 126 V CA 1.907 64.099 62.300 -0.181 0.000 1.035 126 V CB -1.336 30.359 31.823 -0.214 0.000 0.658 126 V HN 0.184 nan 8.190 nan 0.000 0.452 127 Q N 0.332 119.784 119.800 -0.580 0.000 2.061 127 Q HA -0.241 4.101 4.340 0.002 0.000 0.204 127 Q C 2.272 178.244 176.000 -0.047 0.000 0.984 127 Q CA 2.190 57.722 55.803 -0.452 0.000 0.846 127 Q CB -0.335 28.205 28.738 -0.329 0.000 0.902 127 Q HN 0.597 nan 8.270 nan 0.000 0.421 128 A N 0.937 123.720 122.820 -0.060 0.000 1.892 128 A HA -0.201 4.120 4.320 0.002 0.000 0.218 128 A C 2.317 179.901 177.584 0.001 0.000 1.188 128 A CA 2.057 54.089 52.037 -0.009 0.000 0.631 128 A CB -1.136 17.850 19.000 -0.023 0.000 0.822 128 A HN 0.610 nan 8.150 nan 0.000 0.447 129 A N -1.947 120.855 122.820 -0.029 0.000 1.930 129 A HA -0.048 4.273 4.320 0.002 0.000 0.217 129 A C 2.087 179.613 177.584 -0.096 0.000 1.175 129 A CA 1.502 53.490 52.037 -0.083 0.000 0.627 129 A CB -0.736 18.183 19.000 -0.136 0.000 0.815 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.284 120.606 120.300 0.037 0.000 2.293 130 Y HA -0.180 4.371 4.550 0.002 0.000 0.291 130 Y C 2.792 178.768 175.900 0.126 0.000 1.137 130 Y CA 1.677 59.856 58.100 0.133 0.000 1.202 130 Y CB -0.016 38.620 38.460 0.293 0.000 0.990 130 Y HN 0.330 nan 8.280 nan 0.000 0.537 131 Q N 0.387 120.318 119.800 0.218 0.000 2.124 131 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 131 Q C 1.960 178.019 176.000 0.098 0.000 0.977 131 Q CA 1.344 57.241 55.803 0.157 0.000 0.850 131 Q CB -0.258 28.550 28.738 0.118 0.000 0.901 131 Q HN 0.515 nan 8.270 nan 0.000 0.429 132 K N -0.005 120.426 120.400 0.051 0.000 2.097 132 K HA -0.055 4.266 4.320 0.002 0.000 0.205 132 K C 2.202 178.801 176.600 -0.001 0.000 1.050 132 K CA 0.972 57.268 56.287 0.015 0.000 0.938 132 K CB 0.061 32.551 32.500 -0.016 0.000 0.718 132 K HN -0.023 nan 8.250 nan 0.000 0.442 133 V N 1.371 121.273 119.914 -0.019 0.000 2.323 133 V HA -0.212 3.909 4.120 0.002 0.000 0.244 133 V C 2.388 178.519 176.094 0.061 0.000 1.041 133 V CA 1.777 64.051 62.300 -0.045 0.000 1.025 133 V CB -0.424 31.298 31.823 -0.168 0.000 0.656 133 V HN 0.226 nan 8.190 nan 0.000 0.451 134 V N -0.389 119.626 119.914 0.169 0.000 2.407 134 V HA -0.165 3.956 4.120 0.002 0.000 0.248 134 V C 2.492 178.648 176.094 0.103 0.000 1.055 134 V CA 1.959 64.380 62.300 0.202 0.000 1.049 134 V CB -1.456 30.493 31.823 0.210 0.000 0.662 134 V HN 0.378 nan 8.190 nan 0.000 0.455 135 A N 1.511 124.376 122.820 0.075 0.000 1.877 135 A HA 0.014 4.335 4.320 0.002 0.000 0.216 135 A C 2.458 180.054 177.584 0.020 0.000 1.186 135 A CA 2.249 54.314 52.037 0.045 0.000 0.620 135 A CB -1.650 17.375 19.000 0.042 0.000 0.822 135 A HN 0.742 nan 8.150 nan 0.000 0.443 136 G N -0.626 108.178 108.800 0.008 0.000 2.440 136 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 136 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 136 G C 1.526 176.407 174.900 -0.032 0.000 1.154 136 G CA 1.310 46.403 45.100 -0.012 0.000 0.767 136 G HN 0.330 nan 8.290 nan 0.000 0.552 137 V N 1.598 121.481 119.914 -0.051 0.000 2.295 137 V HA -0.153 3.969 4.120 0.002 0.000 0.246 137 V C 3.354 179.303 176.094 -0.240 0.000 1.049 137 V CA 2.086 64.287 62.300 -0.165 0.000 1.024 137 V CB -0.955 30.787 31.823 -0.134 0.000 0.648 137 V HN 0.486 nan 8.190 nan 0.000 0.447 138 A N 0.005 122.760 122.820 -0.108 0.000 1.908 138 A HA -0.272 4.050 4.320 0.002 0.000 0.218 138 A C 2.141 179.695 177.584 -0.050 0.000 1.181 138 A CA 2.162 54.166 52.037 -0.056 0.000 0.627 138 A CB -0.725 18.309 19.000 0.058 0.000 0.818 138 A HN 0.610 nan 8.150 nan 0.000 0.445 139 N N 0.012 118.697 118.700 -0.026 0.000 2.142 139 N HA -0.117 4.624 4.740 0.002 0.000 0.186 139 N C 2.003 177.526 175.510 0.020 0.000 1.023 139 N CA 1.398 54.452 53.050 0.007 0.000 0.852 139 N CB -0.306 38.188 38.487 0.012 0.000 0.998 139 N HN 0.469 nan 8.380 nan 0.000 0.424 140 A N 1.352 124.160 122.820 -0.021 0.000 1.902 140 A HA -0.051 4.271 4.320 0.002 0.000 0.217 140 A C 2.324 179.932 177.584 0.039 0.000 1.181 140 A CA 0.840 52.901 52.037 0.040 0.000 0.623 140 A CB -0.696 18.375 19.000 0.118 0.000 0.818 140 A HN 0.218 nan 8.150 nan 0.000 0.443 141 L N -1.186 119.901 121.223 -0.226 0.000 2.201 141 L HA -0.108 4.233 4.340 0.002 0.000 0.212 141 L C 2.597 179.440 176.870 -0.044 0.000 1.105 141 L CA 0.876 55.474 54.840 -0.403 0.000 0.775 141 L CB -0.153 41.162 42.059 -1.239 0.000 0.913 141 L HN 0.453 nan 8.230 nan 0.000 0.440 142 A N -2.224 120.630 122.820 0.057 0.000 2.308 142 A HA -0.091 4.231 4.320 0.002 0.000 0.217 142 A C 2.018 179.749 177.584 0.244 0.000 1.216 142 A CA -0.062 52.025 52.037 0.084 0.000 0.864 142 A CB -0.639 18.310 19.000 -0.085 0.000 0.902 142 A HN 0.466 nan 8.150 nan 0.000 0.499 143 H N 0.999 120.163 119.070 0.156 0.000 2.352 143 H HA -0.074 4.484 4.556 0.002 0.000 0.299 143 H C 0.571 176.018 175.328 0.199 0.000 1.097 143 H CA 1.663 57.796 56.048 0.143 0.000 1.311 143 H CB 0.156 29.974 29.762 0.092 0.000 1.377 143 H HN 0.245 nan 8.280 nan 0.000 0.504 144 K N 0.545 120.937 120.400 -0.013 0.000 2.437 144 K HA 0.015 4.337 4.320 0.002 0.000 0.198 144 K C -0.348 176.354 176.600 0.170 0.000 1.024 144 K CA -0.233 56.022 56.287 -0.054 0.000 1.148 144 K CB -0.207 32.274 32.500 -0.031 0.000 0.860 144 K HN 0.324 nan 8.250 nan 0.000 0.515 145 Y N 1.767 122.112 120.300 0.075 0.000 2.511 145 Y HA -0.067 4.484 4.550 0.002 0.000 0.332 145 Y C 1.144 177.103 175.900 0.098 0.000 1.177 145 Y CA 0.208 58.354 58.100 0.076 0.000 1.422 145 Y CB 0.425 38.919 38.460 0.056 0.000 1.271 145 Y HN 0.290 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.127 119.070 0.095 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496