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 1hga_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.963 176.094 -0.218 0.000 1.182 1 V CA 0.000 62.145 62.300 -0.258 0.000 1.235 1 V CB 0.000 31.726 31.823 -0.161 0.000 1.184 2 H N 2.816 121.860 119.070 -0.043 0.000 2.690 2 H HA 0.738 5.400 4.556 0.176 0.000 0.280 2 H C -0.800 174.501 175.328 -0.045 0.000 1.138 2 H CA -0.474 55.549 56.048 -0.041 0.000 1.241 2 H CB 1.312 31.055 29.762 -0.031 0.000 1.394 2 H HN 0.528 nan 8.280 nan 0.000 0.489 3 L N 1.637 122.891 121.223 0.052 0.000 2.334 3 L HA 0.242 4.686 4.340 0.174 0.000 0.275 3 L C 1.057 177.927 176.870 -0.000 0.000 1.036 3 L CA -0.199 54.639 54.840 -0.004 0.000 0.807 3 L CB 1.785 43.812 42.059 -0.055 0.000 1.231 3 L HN 0.428 nan 8.230 nan 0.000 0.438 4 T N 3.842 118.388 114.554 -0.013 0.000 2.701 4 T HA 0.139 4.593 4.350 0.174 0.000 0.303 4 T C -1.826 172.859 174.700 -0.027 0.000 1.030 4 T CA -0.433 61.656 62.100 -0.017 0.000 1.010 4 T CB 0.661 69.518 68.868 -0.019 0.000 1.007 4 T HN 0.532 nan 8.240 nan 0.000 0.532 5 P HA 0.195 nan 4.420 nan 0.000 0.252 5 P C 0.679 177.961 177.300 -0.030 0.000 1.218 5 P CA 0.466 63.548 63.100 -0.029 0.000 0.807 5 P CB 0.410 32.095 31.700 -0.024 0.000 1.072 6 E N 0.172 120.355 120.200 -0.027 0.000 2.340 6 E HA -0.014 4.441 4.350 0.174 0.000 0.194 6 E C 1.914 178.494 176.600 -0.033 0.000 0.996 6 E CA 0.619 57.004 56.400 -0.025 0.000 0.869 6 E CB -0.267 29.421 29.700 -0.019 0.000 0.835 6 E HN 0.267 nan 8.360 nan 0.000 0.493 7 E N 0.568 120.743 120.200 -0.040 0.000 2.016 7 E HA -0.148 4.307 4.350 0.174 0.000 0.190 7 E C 1.773 178.322 176.600 -0.084 0.000 0.985 7 E CA 1.224 57.589 56.400 -0.058 0.000 0.802 7 E CB 0.045 29.711 29.700 -0.057 0.000 0.762 7 E HN 0.141 nan 8.360 nan 0.000 0.448 8 K N 0.594 120.947 120.400 -0.080 0.000 2.209 8 K HA -0.113 4.311 4.320 0.174 0.000 0.204 8 K C 2.243 178.797 176.600 -0.076 0.000 1.048 8 K CA 1.525 57.753 56.287 -0.098 0.000 0.940 8 K CB -0.339 32.110 32.500 -0.085 0.000 0.729 8 K HN 0.047 nan 8.250 nan 0.000 0.451 9 S N 1.349 117.019 115.700 -0.050 0.000 2.383 9 S HA -0.029 4.546 4.470 0.174 0.000 0.227 9 S C 2.342 176.931 174.600 -0.018 0.000 1.026 9 S CA 0.744 58.927 58.200 -0.029 0.000 0.981 9 S CB -0.159 63.029 63.200 -0.020 0.000 0.818 9 S HN 0.416 nan 8.310 nan 0.000 0.472 10 A N 1.333 124.137 122.820 -0.027 0.000 1.898 10 A HA 0.123 4.548 4.320 0.174 0.000 0.216 10 A C 2.407 180.003 177.584 0.021 0.000 1.181 10 A CA 1.521 53.555 52.037 -0.005 0.000 0.620 10 A CB -1.157 17.833 19.000 -0.018 0.000 0.819 10 A HN 0.461 nan 8.150 nan 0.000 0.442 11 V N -0.619 119.243 119.914 -0.087 0.000 2.233 11 V HA -0.269 3.956 4.120 0.174 0.000 0.247 11 V C 2.745 178.875 176.094 0.060 0.000 1.050 11 V CA 2.634 64.789 62.300 -0.241 0.000 1.010 11 V CB -1.274 30.270 31.823 -0.466 0.000 0.637 11 V HN 0.582 nan 8.190 nan 0.000 0.444 12 T N -0.328 114.238 114.554 0.020 0.000 2.720 12 T HA -0.180 4.275 4.350 0.174 0.000 0.268 12 T C 1.964 176.748 174.700 0.140 0.000 1.037 12 T CA 1.662 63.818 62.100 0.092 0.000 1.144 12 T CB -0.369 68.505 68.868 0.009 0.000 0.864 12 T HN 0.580 nan 8.240 nan 0.000 0.444 13 A N 0.753 123.625 122.820 0.088 0.000 1.877 13 A HA -0.019 4.405 4.320 0.174 0.000 0.216 13 A C 2.238 179.858 177.584 0.059 0.000 1.186 13 A CA 1.557 53.632 52.037 0.063 0.000 0.620 13 A CB -0.805 18.215 19.000 0.034 0.000 0.822 13 A HN 0.498 nan 8.150 nan 0.000 0.443 14 L N -1.580 119.690 121.223 0.078 0.000 2.044 14 L HA -0.073 4.372 4.340 0.174 0.000 0.205 14 L C 2.337 179.201 176.870 -0.011 0.000 1.075 14 L CA 1.508 56.304 54.840 -0.074 0.000 0.747 14 L CB -0.402 41.631 42.059 -0.043 0.000 0.903 14 L HN 0.679 nan 8.230 nan 0.000 0.435 15 W N 0.656 122.002 121.300 0.078 0.000 2.359 15 W HA -0.184 4.573 4.660 0.162 0.000 0.275 15 W C 1.773 178.339 176.519 0.077 0.000 1.217 15 W CA 1.244 58.670 57.345 0.135 0.000 1.196 15 W CB -0.240 29.342 29.460 0.203 0.000 1.129 15 W HN 0.422 nan 8.180 nan 0.000 0.566 16 G N 0.327 109.195 108.800 0.113 0.000 2.484 16 G HA2 -0.232 3.833 3.960 0.174 0.000 0.218 16 G HA3 -0.232 3.833 3.960 0.174 0.000 0.218 16 G C 1.486 176.367 174.900 -0.032 0.000 1.130 16 G CA 0.483 45.611 45.100 0.046 0.000 0.784 16 G HN 0.235 nan 8.290 nan 0.000 0.543 17 K N 0.222 120.592 120.400 -0.050 0.000 2.367 17 K HA 0.195 4.619 4.320 0.174 0.000 0.194 17 K C 0.745 177.345 176.600 0.001 0.000 1.027 17 K CA -0.142 56.152 56.287 0.012 0.000 1.075 17 K CB 0.920 33.482 32.500 0.102 0.000 0.845 17 K HN 0.302 nan 8.250 nan 0.000 0.529 18 V N 0.726 120.515 119.914 -0.207 0.000 2.686 18 V HA 0.267 4.492 4.120 0.174 0.000 0.295 18 V C -0.335 175.548 176.094 -0.352 0.000 1.057 18 V CA -0.908 61.171 62.300 -0.368 0.000 1.012 18 V CB 1.250 32.645 31.823 -0.713 0.000 1.006 18 V HN 0.060 nan 8.190 nan 0.000 0.477 19 N N 4.090 122.616 118.700 -0.291 0.000 2.469 19 N HA 0.219 5.064 4.740 0.174 0.000 0.239 19 N C 0.616 176.014 175.510 -0.187 0.000 1.053 19 N CA -0.019 52.928 53.050 -0.173 0.000 0.937 19 N CB 1.045 39.477 38.487 -0.092 0.000 1.163 19 N HN 0.600 nan 8.380 nan 0.000 0.509 20 V N 2.864 122.685 119.914 -0.154 0.000 2.407 20 V HA -0.213 4.012 4.120 0.174 0.000 0.248 20 V C 1.381 177.461 176.094 -0.024 0.000 1.055 20 V CA 1.601 63.857 62.300 -0.073 0.000 1.049 20 V CB -0.423 31.431 31.823 0.052 0.000 0.662 20 V HN 0.558 nan 8.190 nan 0.000 0.455 21 D N 0.322 120.710 120.400 -0.020 0.000 2.092 21 D HA -0.217 4.528 4.640 0.174 0.000 0.193 21 D C 2.217 178.507 176.300 -0.016 0.000 0.994 21 D CA 1.889 55.885 54.000 -0.006 0.000 0.828 21 D CB -0.195 40.602 40.800 -0.005 0.000 0.963 21 D HN 0.769 nan 8.370 nan 0.000 0.450 22 E N 0.072 120.252 120.200 -0.033 0.000 2.318 22 E HA -0.024 4.430 4.350 0.174 0.000 0.193 22 E C 1.687 178.261 176.600 -0.042 0.000 0.998 22 E CA 0.320 56.702 56.400 -0.030 0.000 0.859 22 E CB 0.161 29.847 29.700 -0.022 0.000 0.812 22 E HN 0.021 nan 8.360 nan 0.000 0.492 23 V N 1.030 120.896 119.914 -0.079 0.000 2.488 23 V HA -0.037 4.187 4.120 0.174 0.000 0.246 23 V C 2.358 178.419 176.094 -0.055 0.000 1.046 23 V CA 1.698 63.937 62.300 -0.101 0.000 1.053 23 V CB -0.304 31.392 31.823 -0.211 0.000 0.679 23 V HN 0.541 nan 8.190 nan 0.000 0.458 24 G N 0.328 109.111 108.800 -0.028 0.000 2.433 24 G HA2 -0.183 3.881 3.960 0.174 0.000 0.216 24 G HA3 -0.183 3.881 3.960 0.174 0.000 0.216 24 G C 1.651 176.545 174.900 -0.009 0.000 1.186 24 G CA 0.958 46.056 45.100 -0.004 0.000 0.779 24 G HN 0.564 nan 8.290 nan 0.000 0.543 25 G N 0.380 109.176 108.800 -0.007 0.000 2.422 25 G HA2 -0.150 3.915 3.960 0.174 0.000 0.218 25 G HA3 -0.150 3.915 3.960 0.174 0.000 0.218 25 G C 1.611 176.501 174.900 -0.016 0.000 1.146 25 G CA 1.344 46.442 45.100 -0.003 0.000 0.769 25 G HN 0.524 nan 8.290 nan 0.000 0.547 26 E N 0.493 120.679 120.200 -0.024 0.000 2.046 26 E HA 0.130 4.584 4.350 0.174 0.000 0.190 26 E C 2.703 179.278 176.600 -0.042 0.000 0.982 26 E CA 1.249 57.630 56.400 -0.032 0.000 0.800 26 E CB -0.344 29.341 29.700 -0.025 0.000 0.756 26 E HN 0.278 nan 8.360 nan 0.000 0.449 27 A N 0.384 123.179 122.820 -0.042 0.000 1.897 27 A HA -0.084 4.340 4.320 0.174 0.000 0.215 27 A C 2.154 179.721 177.584 -0.029 0.000 1.181 27 A CA 1.265 53.276 52.037 -0.044 0.000 0.620 27 A CB -0.730 18.235 19.000 -0.058 0.000 0.821 27 A HN 0.371 nan 8.150 nan 0.000 0.443 28 L N 0.115 121.325 121.223 -0.021 0.000 2.017 28 L HA -0.004 4.441 4.340 0.174 0.000 0.208 28 L C 2.424 179.262 176.870 -0.053 0.000 1.073 28 L CA 2.281 57.110 54.840 -0.019 0.000 0.745 28 L CB -0.977 41.085 42.059 0.005 0.000 0.894 28 L HN 0.310 nan 8.230 nan 0.000 0.432 29 G N -0.973 107.798 108.800 -0.048 0.000 2.421 29 G HA2 -0.278 3.786 3.960 0.174 0.000 0.216 29 G HA3 -0.278 3.786 3.960 0.174 0.000 0.216 29 G C 1.784 176.642 174.900 -0.071 0.000 1.171 29 G CA 0.794 45.859 45.100 -0.058 0.000 0.775 29 G HN 0.360 nan 8.290 nan 0.000 0.543 30 R N -0.675 119.783 120.500 -0.070 0.000 2.096 30 R HA 0.009 4.453 4.340 0.174 0.000 0.235 30 R C 2.486 178.729 176.300 -0.094 0.000 1.127 30 R CA 0.976 57.020 56.100 -0.094 0.000 0.968 30 R CB -0.417 29.826 30.300 -0.096 0.000 0.861 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 L N 0.604 121.804 121.223 -0.038 0.000 2.012 31 L HA -0.179 4.266 4.340 0.174 0.000 0.210 31 L C 1.756 178.603 176.870 -0.038 0.000 1.073 31 L CA 1.705 56.563 54.840 0.030 0.000 0.748 31 L CB -0.357 41.741 42.059 0.065 0.000 0.891 31 L HN 0.080 nan 8.230 nan 0.000 0.431 32 L N -1.412 119.771 121.223 -0.067 0.000 2.141 32 L HA -0.128 4.317 4.340 0.174 0.000 0.209 32 L C 2.368 179.170 176.870 -0.114 0.000 1.094 32 L CA 1.193 55.986 54.840 -0.078 0.000 0.763 32 L CB -0.846 41.158 42.059 -0.091 0.000 0.908 32 L HN 0.112 nan 8.230 nan 0.000 0.437 33 V N -1.778 118.055 119.914 -0.135 0.000 2.346 33 V HA -0.151 4.074 4.120 0.174 0.000 0.244 33 V C 2.240 178.188 176.094 -0.243 0.000 1.037 33 V CA 1.199 63.408 62.300 -0.152 0.000 1.029 33 V CB -0.041 31.703 31.823 -0.130 0.000 0.663 33 V HN 0.195 nan 8.190 nan 0.000 0.454 34 V N -1.529 118.160 119.914 -0.374 0.000 2.591 34 V HA -0.058 4.167 4.120 0.174 0.000 0.249 34 V C 0.658 176.177 176.094 -0.958 0.000 1.053 34 V CA 1.109 63.014 62.300 -0.658 0.000 1.068 34 V CB -0.541 30.781 31.823 -0.835 0.000 0.689 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N 0.083 120.092 120.300 -0.485 0.000 2.658 35 Y HA 0.404 4.908 4.550 -0.076 0.000 0.362 35 Y C -1.808 173.553 175.900 -0.898 0.000 1.017 35 Y CA -3.184 54.234 58.100 -1.137 0.000 1.134 35 Y CB 0.316 38.123 38.460 -1.087 0.000 1.144 35 Y HN 0.139 nan 8.280 nan 0.000 0.655 36 P HA -0.186 nan 4.420 nan 0.000 0.221 36 P C 1.197 178.496 177.300 -0.001 0.000 1.145 36 P CA 1.522 64.547 63.100 -0.126 0.000 0.795 36 P CB -0.066 31.627 31.700 -0.011 0.000 0.775 37 W N 0.870 122.228 121.300 0.096 0.000 2.465 37 W HA -0.067 4.777 4.660 0.308 0.000 0.268 37 W C 1.604 178.162 176.519 0.066 0.000 1.242 37 W CA 1.533 58.910 57.345 0.053 0.000 1.248 37 W CB -2.480 27.007 29.460 0.044 0.000 1.118 37 W HN -0.050 nan 8.180 nan 0.000 0.587 38 T N -1.466 113.063 114.554 -0.042 0.000 3.007 38 T HA -0.168 4.286 4.350 0.174 0.000 0.270 38 T C 1.487 176.371 174.700 0.307 0.000 1.107 38 T CA 1.447 63.660 62.100 0.189 0.000 1.118 38 T CB -0.572 68.359 68.868 0.105 0.000 0.889 38 T HN 0.466 nan 8.240 nan 0.000 0.506 39 Q N 1.103 121.006 119.800 0.171 0.000 2.437 39 Q HA -0.053 4.392 4.340 0.174 0.000 0.210 39 Q C 2.459 178.515 176.000 0.092 0.000 0.972 39 Q CA 0.887 56.822 55.803 0.220 0.000 0.903 39 Q CB -0.353 28.454 28.738 0.114 0.000 0.967 39 Q HN 0.767 nan 8.270 nan 0.000 0.486 40 R N 0.042 120.473 120.500 -0.115 0.000 2.170 40 R HA -0.166 4.279 4.340 0.174 0.000 0.242 40 R C 0.868 176.833 176.300 -0.558 0.000 1.145 40 R CA 1.544 57.418 56.100 -0.377 0.000 0.984 40 R CB -0.490 29.484 30.300 -0.543 0.000 0.869 40 R HN 0.221 nan 8.270 nan 0.000 0.455 41 F N -0.430 119.332 119.950 -0.313 0.000 2.765 41 F HA 0.261 4.878 4.527 0.149 0.000 0.302 41 F C 0.361 175.564 175.800 -0.995 0.000 1.111 41 F CA -0.163 57.410 58.000 -0.712 0.000 1.359 41 F CB 0.335 38.719 39.000 -1.027 0.000 1.097 41 F HN -0.123 nan 8.300 nan 0.000 0.577 42 F N -0.116 119.739 119.950 -0.159 0.000 2.881 42 F HA 0.262 4.882 4.527 0.155 0.000 0.343 42 F C 1.232 176.968 175.800 -0.106 0.000 1.233 42 F CA -0.914 56.858 58.000 -0.380 0.000 1.262 42 F CB -0.611 37.980 39.000 -0.683 0.000 0.980 42 F HN -0.018 nan 8.300 nan 0.000 0.506 43 E N -0.024 120.218 120.200 0.070 0.000 2.153 43 E HA -0.186 4.269 4.350 0.174 0.000 0.194 43 E C 2.021 178.717 176.600 0.160 0.000 0.988 43 E CA 1.600 58.058 56.400 0.096 0.000 0.811 43 E CB -0.173 29.551 29.700 0.040 0.000 0.746 43 E HN 0.426 nan 8.360 nan 0.000 0.466 44 S N 0.080 115.907 115.700 0.212 0.000 2.607 44 S HA -0.012 4.563 4.470 0.174 0.000 0.224 44 S C 1.364 176.194 174.600 0.384 0.000 0.969 44 S CA 0.052 58.404 58.200 0.254 0.000 0.927 44 S CB -0.197 63.142 63.200 0.231 0.000 0.772 44 S HN 0.073 nan 8.310 nan 0.000 0.533 45 F N 2.609 122.625 119.950 0.110 0.000 2.710 45 F HA 0.391 5.028 4.527 0.182 0.000 0.298 45 F C 1.956 177.790 175.800 0.058 0.000 1.137 45 F CA -0.279 57.777 58.000 0.094 0.000 1.444 45 F CB -0.501 38.573 39.000 0.124 0.000 1.111 45 F HN 0.498 nan 8.300 nan 0.000 0.580 46 G N 0.025 108.954 108.800 0.215 0.000 2.503 46 G HA2 -0.273 3.791 3.960 0.174 0.000 0.235 46 G HA3 -0.273 3.791 3.960 0.174 0.000 0.235 46 G C -0.690 174.274 174.900 0.107 0.000 1.179 46 G CA -0.279 44.894 45.100 0.120 0.000 0.944 46 G HN 0.186 nan 8.290 nan 0.000 0.580 47 D N 1.142 121.585 120.400 0.071 0.000 2.382 47 D HA 0.469 5.214 4.640 0.174 0.000 0.259 47 D C 1.147 177.481 176.300 0.057 0.000 1.224 47 D CA 0.351 54.383 54.000 0.053 0.000 0.894 47 D CB 0.169 40.989 40.800 0.033 0.000 1.127 47 D HN 0.506 nan 8.370 nan 0.000 0.487 48 L N 2.806 124.061 121.223 0.053 0.000 3.429 48 L HA 0.070 4.515 4.340 0.174 0.000 0.311 48 L C 1.721 178.606 176.870 0.025 0.000 1.274 48 L CA -0.133 54.733 54.840 0.043 0.000 1.037 48 L CB 0.247 42.344 42.059 0.063 0.000 1.433 48 L HN 0.358 nan 8.230 nan 0.000 0.614 49 S N -1.191 114.523 115.700 0.023 0.000 2.474 49 S HA 0.001 4.576 4.470 0.174 0.000 0.235 49 S C 0.900 175.502 174.600 0.004 0.000 0.997 49 S CA 0.767 58.976 58.200 0.015 0.000 0.949 49 S CB -0.457 62.752 63.200 0.015 0.000 0.766 49 S HN 0.432 nan 8.310 nan 0.000 0.517 50 T N -2.145 112.409 114.554 -0.001 0.000 2.896 50 T HA 0.540 4.995 4.350 0.174 0.000 0.297 50 T C -2.771 171.918 174.700 -0.019 0.000 1.108 50 T CA -1.804 60.289 62.100 -0.011 0.000 1.004 50 T CB 1.573 70.435 68.868 -0.010 0.000 1.159 50 T HN -0.257 nan 8.240 nan 0.000 0.499 51 P HA -0.115 nan 4.420 nan 0.000 0.216 51 P C 0.965 178.246 177.300 -0.032 0.000 1.153 51 P CA 1.222 64.298 63.100 -0.040 0.000 0.858 51 P CB 0.030 31.701 31.700 -0.049 0.000 0.789 52 D N -0.692 119.693 120.400 -0.025 0.000 2.224 52 D HA -0.047 4.697 4.640 0.174 0.000 0.205 52 D C 1.920 178.212 176.300 -0.013 0.000 0.965 52 D CA 1.142 55.130 54.000 -0.020 0.000 0.852 52 D CB -0.436 40.353 40.800 -0.018 0.000 0.947 52 D HN 0.127 nan 8.370 nan 0.000 0.494 53 A N 1.210 124.026 122.820 -0.008 0.000 1.898 53 A HA -0.098 4.327 4.320 0.174 0.000 0.216 53 A C 2.561 180.148 177.584 0.005 0.000 1.181 53 A CA 0.974 53.012 52.037 0.001 0.000 0.620 53 A CB -0.663 18.341 19.000 0.008 0.000 0.819 53 A HN 0.113 nan 8.150 nan 0.000 0.442 54 V N 0.063 119.976 119.914 -0.002 0.000 2.229 54 V HA -0.265 3.960 4.120 0.174 0.000 0.243 54 V C 2.682 178.770 176.094 -0.010 0.000 1.042 54 V CA 2.000 64.297 62.300 -0.004 0.000 1.000 54 V CB -0.717 31.093 31.823 -0.023 0.000 0.637 54 V HN 0.491 nan 8.190 nan 0.000 0.446 55 M N 0.735 120.321 119.600 -0.022 0.000 2.149 55 M HA -0.080 4.505 4.480 0.174 0.000 0.261 55 M C 2.095 178.384 176.300 -0.018 0.000 1.064 55 M CA 2.106 57.391 55.300 -0.025 0.000 1.102 55 M CB -1.704 30.876 32.600 -0.033 0.000 1.369 55 M HN 0.470 nan 8.290 nan 0.000 0.408 56 G N -0.058 108.733 108.800 -0.015 0.000 3.042 56 G HA2 -0.072 3.992 3.960 0.174 0.000 0.212 56 G HA3 -0.072 3.992 3.960 0.174 0.000 0.212 56 G C 0.563 175.455 174.900 -0.013 0.000 1.166 56 G CA -0.262 44.830 45.100 -0.014 0.000 0.767 56 G HN 0.417 nan 8.290 nan 0.000 0.546 57 N N 1.577 120.272 118.700 -0.008 0.000 2.452 57 N HA 0.087 4.932 4.740 0.174 0.000 0.266 57 N C -1.128 174.364 175.510 -0.030 0.000 1.209 57 N CA -1.700 51.343 53.050 -0.011 0.000 0.929 57 N CB 2.063 40.559 38.487 0.015 0.000 1.063 57 N HN -0.044 nan 8.380 nan 0.000 0.472 58 P HA -0.120 nan 4.420 nan 0.000 0.222 58 P C 0.610 177.846 177.300 -0.107 0.000 1.147 58 P CA 1.242 64.305 63.100 -0.061 0.000 0.790 58 P CB 0.424 32.091 31.700 -0.056 0.000 0.780 59 K N -0.394 119.887 120.400 -0.199 0.000 2.116 59 K HA 0.027 4.451 4.320 0.174 0.000 0.203 59 K C 2.171 178.585 176.600 -0.309 0.000 1.052 59 K CA 0.658 56.675 56.287 -0.450 0.000 0.952 59 K CB -0.958 30.985 32.500 -0.928 0.000 0.729 59 K HN 0.077 nan 8.250 nan 0.000 0.446 60 V N 2.409 122.286 119.914 -0.061 0.000 2.261 60 V HA -0.247 3.978 4.120 0.174 0.000 0.246 60 V C 2.274 178.421 176.094 0.088 0.000 1.047 60 V CA 1.754 64.140 62.300 0.143 0.000 1.015 60 V CB -0.385 31.489 31.823 0.085 0.000 0.642 60 V HN 0.317 nan 8.190 nan 0.000 0.446 61 K N 0.282 120.696 120.400 0.022 0.000 2.032 61 K HA -0.183 4.242 4.320 0.174 0.000 0.209 61 K C 2.273 178.891 176.600 0.030 0.000 1.048 61 K CA 1.661 57.957 56.287 0.015 0.000 0.927 61 K CB -0.491 32.006 32.500 -0.005 0.000 0.712 61 K HN 0.474 nan 8.250 nan 0.000 0.441 62 A N 0.818 123.650 122.820 0.020 0.000 1.972 62 A HA -0.209 4.216 4.320 0.174 0.000 0.219 62 A C 1.939 179.589 177.584 0.110 0.000 1.169 62 A CA 1.726 53.785 52.037 0.038 0.000 0.635 62 A CB -0.644 18.355 19.000 -0.002 0.000 0.810 62 A HN 0.363 nan 8.150 nan 0.000 0.446 63 H N -0.461 118.659 119.070 0.083 0.000 2.363 63 H HA 0.052 4.704 4.556 0.159 0.000 0.301 63 H C 2.202 177.618 175.328 0.146 0.000 1.074 63 H CA 1.609 57.773 56.048 0.193 0.000 1.354 63 H CB -0.551 29.462 29.762 0.418 0.000 1.397 63 H HN 0.328 nan 8.280 nan 0.000 0.516 64 G N 0.569 109.410 108.800 0.069 0.000 2.469 64 G HA2 -0.307 3.757 3.960 0.174 0.000 0.219 64 G HA3 -0.307 3.757 3.960 0.174 0.000 0.219 64 G C 1.665 176.558 174.900 -0.011 0.000 1.150 64 G CA 0.902 46.002 45.100 0.001 0.000 0.763 64 G HN 0.381 nan 8.290 nan 0.000 0.561 65 K N 0.284 120.690 120.400 0.010 0.000 2.097 65 K HA -0.064 4.361 4.320 0.174 0.000 0.206 65 K C 2.588 179.208 176.600 0.033 0.000 1.049 65 K CA 1.226 57.530 56.287 0.027 0.000 0.933 65 K CB -0.073 32.446 32.500 0.031 0.000 0.717 65 K HN 0.273 nan 8.250 nan 0.000 0.442 66 K N 0.244 120.640 120.400 -0.006 0.000 2.076 66 K HA -0.043 4.382 4.320 0.174 0.000 0.204 66 K C 2.107 178.710 176.600 0.005 0.000 1.051 66 K CA 0.902 57.191 56.287 0.003 0.000 0.949 66 K CB -0.076 32.419 32.500 -0.009 0.000 0.726 66 K HN -0.062 nan 8.250 nan 0.000 0.443 67 V N 2.159 122.019 119.914 -0.089 0.000 2.295 67 V HA -0.225 4.000 4.120 0.174 0.000 0.246 67 V C 2.277 178.445 176.094 0.122 0.000 1.049 67 V CA 1.379 63.676 62.300 -0.004 0.000 1.024 67 V CB -0.352 31.428 31.823 -0.072 0.000 0.648 67 V HN 0.274 nan 8.190 nan 0.000 0.447 68 L N 0.770 122.065 121.223 0.120 0.000 2.156 68 L HA 0.000 4.445 4.340 0.174 0.000 0.208 68 L C 2.498 179.559 176.870 0.318 0.000 1.095 68 L CA 2.213 57.193 54.840 0.233 0.000 0.770 68 L CB -1.789 40.371 42.059 0.169 0.000 0.914 68 L HN 0.405 nan 8.230 nan 0.000 0.439 69 G N -0.804 108.122 108.800 0.211 0.000 2.418 69 G HA2 -0.253 3.812 3.960 0.174 0.000 0.217 69 G HA3 -0.253 3.812 3.960 0.174 0.000 0.217 69 G C 1.692 176.720 174.900 0.214 0.000 1.158 69 G CA 0.919 46.137 45.100 0.198 0.000 0.771 69 G HN 0.510 nan 8.290 nan 0.000 0.545 70 A N 0.292 123.241 122.820 0.215 0.000 1.898 70 A HA 0.103 4.527 4.320 0.174 0.000 0.216 70 A C 2.179 179.969 177.584 0.344 0.000 1.181 70 A CA 1.514 53.697 52.037 0.244 0.000 0.620 70 A CB -0.557 18.598 19.000 0.258 0.000 0.819 70 A HN 0.381 nan 8.150 nan 0.000 0.442 71 F N 0.759 120.827 119.950 0.196 0.000 2.102 71 F HA -0.157 4.486 4.527 0.193 0.000 0.298 71 F C 2.739 178.581 175.800 0.071 0.000 1.105 71 F CA 1.816 59.905 58.000 0.148 0.000 1.239 71 F CB -0.415 38.615 39.000 0.050 0.000 0.991 71 F HN 0.234 nan 8.300 nan 0.000 0.474 72 S N -0.244 115.663 115.700 0.344 0.000 2.374 72 S HA -0.329 4.246 4.470 0.174 0.000 0.227 72 S C 1.886 176.515 174.600 0.049 0.000 1.037 72 S CA 2.049 60.396 58.200 0.244 0.000 1.024 72 S CB -0.813 62.716 63.200 0.548 0.000 0.861 72 S HN 0.713 nan 8.310 nan 0.000 0.456 73 D N -0.383 120.060 120.400 0.072 0.000 2.178 73 D HA -0.002 4.743 4.640 0.174 0.000 0.202 73 D C 2.015 178.300 176.300 -0.025 0.000 0.974 73 D CA 1.383 55.398 54.000 0.024 0.000 0.841 73 D CB -0.826 39.991 40.800 0.027 0.000 0.953 73 D HN 0.440 nan 8.370 nan 0.000 0.478 74 G N 0.459 109.196 108.800 -0.107 0.000 2.432 74 G HA2 -0.188 3.877 3.960 0.174 0.000 0.219 74 G HA3 -0.188 3.877 3.960 0.174 0.000 0.219 74 G C 1.681 176.468 174.900 -0.188 0.000 1.135 74 G CA 0.419 45.429 45.100 -0.150 0.000 0.767 74 G HN 0.339 nan 8.290 nan 0.000 0.550 75 L N 0.498 121.530 121.223 -0.320 0.000 2.127 75 L HA -0.101 4.344 4.340 0.174 0.000 0.211 75 L C 3.142 179.834 176.870 -0.296 0.000 1.089 75 L CA 1.047 55.659 54.840 -0.379 0.000 0.757 75 L CB -0.338 41.400 42.059 -0.536 0.000 0.899 75 L HN 0.345 nan 8.230 nan 0.000 0.434 76 A N -1.962 120.663 122.820 -0.325 0.000 2.235 76 A HA -0.071 4.354 4.320 0.174 0.000 0.208 76 A C 0.908 177.997 177.584 -0.824 0.000 1.172 76 A CA 0.534 52.252 52.037 -0.531 0.000 0.786 76 A CB -0.355 18.307 19.000 -0.564 0.000 0.804 76 A HN 0.468 nan 8.150 nan 0.000 0.479 77 H N -0.627 118.346 119.070 -0.161 0.000 2.674 77 H HA 0.172 4.832 4.556 0.173 0.000 0.235 77 H C 0.382 175.624 175.328 -0.143 0.000 1.330 77 H CA -0.605 55.354 56.048 -0.148 0.000 1.052 77 H CB 0.355 30.009 29.762 -0.181 0.000 1.954 77 H HN 0.161 nan 8.280 nan 0.000 0.566 78 L N 1.649 122.815 121.223 -0.095 0.000 2.189 78 L HA -0.180 4.265 4.340 0.174 0.000 0.214 78 L C 1.520 178.350 176.870 -0.066 0.000 1.097 78 L CA 1.929 56.709 54.840 -0.101 0.000 0.764 78 L CB -0.804 41.176 42.059 -0.131 0.000 0.900 78 L HN 0.528 nan 8.230 nan 0.000 0.436 79 D N -3.018 117.358 120.400 -0.039 0.000 2.340 79 D HA -0.079 4.666 4.640 0.174 0.000 0.220 79 D C 1.031 177.316 176.300 -0.024 0.000 1.039 79 D CA 0.218 54.205 54.000 -0.023 0.000 0.866 79 D CB -0.327 40.467 40.800 -0.009 0.000 0.913 79 D HN 0.357 nan 8.370 nan 0.000 0.523 80 N N 0.250 118.935 118.700 -0.025 0.000 2.651 80 N HA 0.113 4.957 4.740 0.174 0.000 0.277 80 N C 0.436 175.902 175.510 -0.073 0.000 1.787 80 N CA -0.089 52.930 53.050 -0.052 0.000 0.818 80 N CB 0.306 38.761 38.487 -0.052 0.000 1.316 80 N HN -0.019 nan 8.380 nan 0.000 0.503 81 L N 0.580 121.774 121.223 -0.049 0.000 2.046 81 L HA -0.129 4.316 4.340 0.174 0.000 0.208 81 L C 2.339 179.234 176.870 0.042 0.000 1.077 81 L CA 1.298 56.153 54.840 0.025 0.000 0.747 81 L CB -0.179 41.907 42.059 0.044 0.000 0.896 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 K N 0.021 120.386 120.400 -0.059 0.000 1.991 82 K HA -0.161 4.263 4.320 0.174 0.000 0.212 82 K C 2.080 178.645 176.600 -0.058 0.000 1.049 82 K CA 1.576 57.792 56.287 -0.119 0.000 0.932 82 K CB -0.627 31.663 32.500 -0.350 0.000 0.717 82 K HN 0.385 nan 8.250 nan 0.000 0.441 83 G N 0.296 109.043 108.800 -0.088 0.000 2.448 83 G HA2 -0.223 3.842 3.960 0.174 0.000 0.219 83 G HA3 -0.223 3.842 3.960 0.174 0.000 0.219 83 G C 1.421 176.225 174.900 -0.160 0.000 1.127 83 G CA 1.249 46.298 45.100 -0.086 0.000 0.766 83 G HN 0.240 nan 8.290 nan 0.000 0.552 84 T N 0.859 115.255 114.554 -0.264 0.000 2.708 84 T HA -0.073 4.382 4.350 0.174 0.000 0.266 84 T C 1.587 175.933 174.700 -0.591 0.000 1.037 84 T CA 0.922 62.709 62.100 -0.521 0.000 1.146 84 T CB -0.267 68.177 68.868 -0.707 0.000 0.865 84 T HN 0.244 nan 8.240 nan 0.000 0.435 85 F N 0.730 120.623 119.950 -0.095 0.000 2.693 85 F HA 0.533 5.173 4.527 0.187 0.000 0.303 85 F C 1.991 177.784 175.800 -0.011 0.000 1.097 85 F CA -0.816 57.141 58.000 -0.072 0.000 1.330 85 F CB -0.651 38.278 39.000 -0.119 0.000 1.067 85 F HN 0.090 nan 8.300 nan 0.000 0.565 86 A N 0.425 123.315 122.820 0.116 0.000 1.865 86 A HA -0.249 4.176 4.320 0.174 0.000 0.217 86 A C 2.419 180.074 177.584 0.117 0.000 1.191 86 A CA 2.655 54.776 52.037 0.141 0.000 0.623 86 A CB -1.308 17.750 19.000 0.096 0.000 0.826 86 A HN 0.395 nan 8.150 nan 0.000 0.444 87 T N -1.927 112.671 114.554 0.073 0.000 2.867 87 T HA 0.022 4.476 4.350 0.174 0.000 0.268 87 T C 1.794 176.563 174.700 0.116 0.000 1.057 87 T CA 1.292 63.433 62.100 0.069 0.000 1.136 87 T CB -0.401 68.487 68.868 0.033 0.000 0.874 87 T HN 0.269 nan 8.240 nan 0.000 0.466 88 L N 0.926 122.248 121.223 0.164 0.000 2.217 88 L HA 0.013 4.457 4.340 0.174 0.000 0.211 88 L C 3.127 180.173 176.870 0.294 0.000 1.107 88 L CA 1.032 56.026 54.840 0.256 0.000 0.783 88 L CB -0.511 41.721 42.059 0.288 0.000 0.919 88 L HN 0.398 nan 8.230 nan 0.000 0.442 89 S N 0.047 115.882 115.700 0.225 0.000 2.345 89 S HA -0.199 4.376 4.470 0.174 0.000 0.220 89 S C 1.767 176.466 174.600 0.165 0.000 1.031 89 S CA 1.429 59.785 58.200 0.260 0.000 0.996 89 S CB -0.054 63.316 63.200 0.283 0.000 0.882 89 S HN 0.444 nan 8.310 nan 0.000 0.445 90 E N 0.608 120.871 120.200 0.105 0.000 2.051 90 E HA -0.168 4.287 4.350 0.174 0.000 0.192 90 E C 2.185 178.778 176.600 -0.012 0.000 0.991 90 E CA 1.316 57.730 56.400 0.023 0.000 0.799 90 E CB -0.431 29.289 29.700 0.034 0.000 0.748 90 E HN 0.454 nan 8.360 nan 0.000 0.449 91 L N 0.995 122.245 121.223 0.046 0.000 2.013 91 L HA -0.229 4.216 4.340 0.174 0.000 0.212 91 L C 2.165 178.982 176.870 -0.088 0.000 1.073 91 L CA 2.022 56.854 54.840 -0.014 0.000 0.753 91 L CB -0.388 41.681 42.059 0.017 0.000 0.890 91 L HN 0.085 nan 8.230 nan 0.000 0.432 92 H N -2.140 116.926 119.070 -0.006 0.000 2.421 92 H HA -0.154 4.504 4.556 0.170 0.000 0.298 92 H C 2.257 177.489 175.328 -0.160 0.000 1.087 92 H CA 1.542 57.621 56.048 0.051 0.000 1.330 92 H CB -0.508 29.497 29.762 0.405 0.000 1.388 92 H HN 0.569 nan 8.280 nan 0.000 0.526 93 C N 0.287 119.328 119.300 -0.431 0.000 2.863 93 C HA -0.093 4.472 4.460 0.174 0.000 0.288 93 C C 2.397 177.136 174.990 -0.417 0.000 1.289 93 C CA 0.984 59.469 59.018 -0.888 0.000 1.720 93 C CB -0.485 26.583 27.740 -1.120 0.000 2.153 93 C HN 0.507 nan 8.230 nan 0.000 0.497 94 D N 0.037 120.252 120.400 -0.307 0.000 2.149 94 D HA -0.090 4.654 4.640 0.174 0.000 0.198 94 D C 2.256 178.379 176.300 -0.294 0.000 0.990 94 D CA 1.230 55.127 54.000 -0.172 0.000 0.839 94 D CB -0.245 40.527 40.800 -0.047 0.000 0.948 94 D HN 0.526 nan 8.370 nan 0.000 0.460 95 K N -0.533 119.645 120.400 -0.370 0.000 2.424 95 K HA 0.202 4.626 4.320 0.174 0.000 0.198 95 K C 1.774 178.054 176.600 -0.533 0.000 1.190 95 K CA 0.022 56.074 56.287 -0.392 0.000 0.935 95 K CB 0.834 33.219 32.500 -0.192 0.000 1.087 95 K HN 0.128 nan 8.250 nan 0.000 0.524 96 L N 0.050 120.991 121.223 -0.469 0.000 2.556 96 L HA 0.131 4.576 4.340 0.174 0.000 0.226 96 L C -0.272 176.504 176.870 -0.156 0.000 1.089 96 L CA 0.037 54.701 54.840 -0.293 0.000 0.864 96 L CB -0.109 41.775 42.059 -0.291 0.000 1.067 96 L HN 0.218 nan 8.230 nan 0.000 0.477 97 H N -0.516 118.567 119.070 0.022 0.000 2.756 97 H HA -0.101 4.559 4.556 0.172 0.000 0.315 97 H C -0.341 175.105 175.328 0.197 0.000 1.210 97 H CA 0.129 56.231 56.048 0.091 0.000 1.150 97 H CB -2.089 27.723 29.762 0.083 0.000 1.463 97 H HN 0.053 nan 8.280 nan 0.000 0.427 98 V N 1.462 121.488 119.914 0.187 0.000 2.406 98 V HA 0.041 4.266 4.120 0.174 0.000 0.272 98 V C 1.013 177.132 176.094 0.042 0.000 1.043 98 V CA -0.534 61.745 62.300 -0.034 0.000 0.915 98 V CB 1.759 33.421 31.823 -0.268 0.000 0.988 98 V HN 0.322 nan 8.190 nan 0.000 0.466 99 D N 7.774 128.187 120.400 0.023 0.000 2.434 99 D HA 0.107 4.852 4.640 0.174 0.000 0.252 99 D C -1.438 174.570 176.300 -0.486 0.000 1.185 99 D CA -1.773 52.165 54.000 -0.102 0.000 0.886 99 D CB 1.735 42.554 40.800 0.032 0.000 1.148 99 D HN 0.223 nan 8.370 nan 0.000 0.483 100 P HA -0.176 nan 4.420 nan 0.000 0.220 100 P C 0.954 177.871 177.300 -0.639 0.000 1.144 100 P CA 0.881 63.373 63.100 -1.013 0.000 0.800 100 P CB 0.235 31.513 31.700 -0.703 0.000 0.772 101 E N 0.368 120.352 120.200 -0.359 0.000 2.267 101 E HA -0.207 4.248 4.350 0.174 0.000 0.197 101 E C 1.499 177.997 176.600 -0.171 0.000 0.998 101 E CA 1.457 57.748 56.400 -0.181 0.000 0.830 101 E CB -1.190 28.453 29.700 -0.094 0.000 0.751 101 E HN 0.274 nan 8.360 nan 0.000 0.491 102 N N -1.146 117.382 118.700 -0.286 0.000 2.244 102 N HA -0.097 4.747 4.740 0.174 0.000 0.183 102 N C 1.008 176.482 175.510 -0.060 0.000 1.016 102 N CA 1.118 54.061 53.050 -0.179 0.000 0.866 102 N CB -0.142 38.210 38.487 -0.224 0.000 0.980 102 N HN 0.145 nan 8.380 nan 0.000 0.430 103 F N 1.015 120.915 119.950 -0.083 0.000 2.146 103 F HA 0.002 4.622 4.527 0.154 0.000 0.298 103 F C 2.144 177.899 175.800 -0.074 0.000 1.096 103 F CA 0.850 58.791 58.000 -0.099 0.000 1.275 103 F CB -0.666 38.245 39.000 -0.148 0.000 1.008 103 F HN -0.045 nan 8.300 nan 0.000 0.480 104 R N 0.023 120.582 120.500 0.098 0.000 2.090 104 R HA -0.053 4.392 4.340 0.174 0.000 0.228 104 R C 2.288 178.584 176.300 -0.006 0.000 1.110 104 R CA 0.883 57.005 56.100 0.037 0.000 0.973 104 R CB -0.655 29.647 30.300 0.004 0.000 0.869 104 R HN 0.275 nan 8.270 nan 0.000 0.440 105 L N 0.419 121.603 121.223 -0.064 0.000 2.012 105 L HA -0.212 4.233 4.340 0.174 0.000 0.210 105 L C 2.367 179.214 176.870 -0.038 0.000 1.073 105 L CA 0.984 55.723 54.840 -0.169 0.000 0.748 105 L CB -0.410 41.446 42.059 -0.338 0.000 0.891 105 L HN 0.207 nan 8.230 nan 0.000 0.431 106 L N 0.107 121.340 121.223 0.017 0.000 2.046 106 L HA -0.104 4.341 4.340 0.174 0.000 0.208 106 L C 2.359 179.236 176.870 0.011 0.000 1.077 106 L CA 2.133 56.995 54.840 0.037 0.000 0.747 106 L CB -1.098 41.001 42.059 0.068 0.000 0.896 106 L HN 0.170 nan 8.230 nan 0.000 0.432 107 G N -0.611 108.203 108.800 0.024 0.000 2.476 107 G HA2 -0.369 3.696 3.960 0.174 0.000 0.218 107 G HA3 -0.369 3.696 3.960 0.174 0.000 0.218 107 G C 1.473 176.400 174.900 0.045 0.000 1.164 107 G CA 1.030 46.149 45.100 0.031 0.000 0.768 107 G HN 0.464 nan 8.290 nan 0.000 0.560 108 N N 0.233 118.967 118.700 0.056 0.000 2.084 108 N HA -0.094 4.751 4.740 0.174 0.000 0.190 108 N C 2.354 177.907 175.510 0.072 0.000 1.030 108 N CA 1.191 54.287 53.050 0.077 0.000 0.849 108 N CB -0.659 37.875 38.487 0.079 0.000 1.012 108 N HN 0.193 nan 8.380 nan 0.000 0.423 109 V N 1.339 121.297 119.914 0.073 0.000 2.407 109 V HA -0.165 4.059 4.120 0.174 0.000 0.248 109 V C 2.338 178.424 176.094 -0.012 0.000 1.055 109 V CA 0.951 63.283 62.300 0.053 0.000 1.049 109 V CB -0.492 31.377 31.823 0.078 0.000 0.662 109 V HN 0.195 nan 8.190 nan 0.000 0.455 110 L N -0.086 121.118 121.223 -0.033 0.000 1.994 110 L HA -0.120 4.324 4.340 0.174 0.000 0.208 110 L C 2.398 179.213 176.870 -0.092 0.000 1.071 110 L CA 1.882 56.670 54.840 -0.086 0.000 0.745 110 L CB -0.593 41.369 42.059 -0.162 0.000 0.892 110 L HN 0.110 nan 8.230 nan 0.000 0.431 111 V N -0.840 119.062 119.914 -0.021 0.000 2.282 111 V HA -0.401 3.824 4.120 0.174 0.000 0.249 111 V C 2.618 178.648 176.094 -0.106 0.000 1.057 111 V CA 2.106 64.413 62.300 0.012 0.000 1.032 111 V CB -0.798 31.139 31.823 0.190 0.000 0.645 111 V HN 0.686 nan 8.190 nan 0.000 0.447 112 C N -0.969 118.309 119.300 -0.038 0.000 2.432 112 C HA -0.058 4.507 4.460 0.174 0.000 0.280 112 C C 2.688 177.619 174.990 -0.099 0.000 1.353 112 C CA 0.511 59.499 59.018 -0.049 0.000 1.766 112 C CB -0.868 26.859 27.740 -0.022 0.000 1.924 112 C HN 0.455 nan 8.230 nan 0.000 0.509 113 V N 0.899 120.743 119.914 -0.115 0.000 2.453 113 V HA -0.170 4.054 4.120 0.174 0.000 0.247 113 V C 2.344 178.352 176.094 -0.144 0.000 1.048 113 V CA 1.608 63.854 62.300 -0.091 0.000 1.049 113 V CB -0.529 31.243 31.823 -0.085 0.000 0.672 113 V HN 0.551 nan 8.190 nan 0.000 0.457 114 L N 0.054 121.090 121.223 -0.313 0.000 2.017 114 L HA -0.158 4.286 4.340 0.174 0.000 0.208 114 L C 2.779 179.356 176.870 -0.488 0.000 1.073 114 L CA 1.604 56.180 54.840 -0.440 0.000 0.745 114 L CB -0.870 40.711 42.059 -0.797 0.000 0.894 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -0.754 121.654 122.820 -0.686 0.000 1.851 115 A HA -0.318 4.107 4.320 0.174 0.000 0.216 115 A C 2.258 179.822 177.584 -0.034 0.000 1.195 115 A CA 1.951 53.827 52.037 -0.268 0.000 0.622 115 A CB -1.242 17.749 19.000 -0.016 0.000 0.831 115 A HN 0.537 nan 8.150 nan 0.000 0.444 116 H N -1.911 117.076 119.070 -0.138 0.000 2.357 116 H HA -0.284 4.380 4.556 0.180 0.000 0.296 116 H C 2.102 177.326 175.328 -0.174 0.000 1.108 116 H CA 2.445 58.421 56.048 -0.120 0.000 1.273 116 H CB -0.088 29.601 29.762 -0.121 0.000 1.367 116 H HN 0.773 nan 8.280 nan 0.000 0.498 117 H N -1.325 117.508 119.070 -0.395 0.000 2.384 117 H HA -0.034 4.625 4.556 0.172 0.000 0.300 117 H C 1.529 176.387 175.328 -0.782 0.000 1.057 117 H CA 1.546 57.184 56.048 -0.683 0.000 1.370 117 H CB 0.127 29.322 29.762 -0.944 0.000 1.417 117 H HN 0.206 nan 8.280 nan 0.000 0.527 118 F N -0.190 119.797 119.950 0.062 0.000 2.698 118 F HA 0.213 4.842 4.527 0.171 0.000 0.295 118 F C 1.978 177.816 175.800 0.063 0.000 1.124 118 F CA 0.662 58.711 58.000 0.082 0.000 1.426 118 F CB -0.210 38.861 39.000 0.118 0.000 1.120 118 F HN 0.394 nan 8.300 nan 0.000 0.583 119 G N 0.894 109.781 108.800 0.144 0.000 2.611 119 G HA2 -0.511 3.554 3.960 0.174 0.000 0.301 119 G HA3 -0.511 3.554 3.960 0.174 0.000 0.301 119 G C 1.235 176.249 174.900 0.190 0.000 1.233 119 G CA 0.817 45.984 45.100 0.113 0.000 0.993 119 G HN 0.283 nan 8.290 nan 0.000 0.553 120 K N 0.210 120.690 120.400 0.134 0.000 2.127 120 K HA -0.164 4.261 4.320 0.174 0.000 0.208 120 K C 2.432 179.122 176.600 0.151 0.000 1.047 120 K CA 2.462 58.822 56.287 0.121 0.000 0.927 120 K CB -0.302 32.246 32.500 0.080 0.000 0.716 120 K HN 0.576 nan 8.250 nan 0.000 0.450 121 E N -0.914 119.400 120.200 0.190 0.000 2.209 121 E HA -0.183 4.272 4.350 0.174 0.000 0.196 121 E C -0.273 176.472 176.600 0.241 0.000 0.993 121 E CA 0.435 56.953 56.400 0.197 0.000 0.819 121 E CB -0.007 29.837 29.700 0.241 0.000 0.745 121 E HN 0.215 nan 8.360 nan 0.000 0.477 122 F N 2.228 122.260 119.950 0.136 0.000 2.605 122 F HA 0.087 4.721 4.527 0.178 0.000 0.352 122 F C 0.171 176.027 175.800 0.093 0.000 1.236 122 F CA -0.365 57.704 58.000 0.116 0.000 1.267 122 F CB -0.171 38.925 39.000 0.160 0.000 1.632 122 F HN -0.219 nan 8.300 nan 0.000 0.639 123 T N 2.406 116.923 114.554 -0.062 0.000 2.868 123 T HA 0.257 4.712 4.350 0.174 0.000 0.292 123 T C -1.608 172.999 174.700 -0.155 0.000 1.028 123 T CA -1.654 60.407 62.100 -0.064 0.000 1.059 123 T CB 1.387 70.239 68.868 -0.026 0.000 0.991 123 T HN 0.182 nan 8.240 nan 0.000 0.531 124 P HA -0.122 nan 4.420 nan 0.000 0.219 124 P C -1.449 175.793 177.300 -0.096 0.000 1.161 124 P CA 1.722 64.782 63.100 -0.067 0.000 0.909 124 P CB -1.146 30.541 31.700 -0.021 0.000 0.793 125 P HA -0.057 nan 4.420 nan 0.000 0.219 125 P C 1.533 178.767 177.300 -0.111 0.000 1.150 125 P CA 0.895 63.951 63.100 -0.073 0.000 0.814 125 P CB -0.398 31.274 31.700 -0.046 0.000 0.787 126 V N 0.277 120.081 119.914 -0.182 0.000 2.358 126 V HA -0.250 3.975 4.120 0.174 0.000 0.246 126 V C 2.786 178.673 176.094 -0.344 0.000 1.047 126 V CA 1.894 64.062 62.300 -0.220 0.000 1.035 126 V CB -1.238 30.449 31.823 -0.226 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.437 119.855 119.800 -0.636 0.000 2.050 127 Q HA -0.232 4.213 4.340 0.174 0.000 0.202 127 Q C 2.255 178.223 176.000 -0.053 0.000 0.980 127 Q CA 2.204 57.714 55.803 -0.488 0.000 0.840 127 Q CB -0.352 28.177 28.738 -0.348 0.000 0.898 127 Q HN 0.581 nan 8.270 nan 0.000 0.424 128 A N 0.776 123.563 122.820 -0.056 0.000 1.986 128 A HA -0.173 4.251 4.320 0.174 0.000 0.220 128 A C 2.242 179.833 177.584 0.012 0.000 1.171 128 A CA 1.910 53.945 52.037 -0.003 0.000 0.640 128 A CB -0.903 18.087 19.000 -0.016 0.000 0.811 128 A HN 0.609 nan 8.150 nan 0.000 0.451 129 A N -1.869 120.946 122.820 -0.008 0.000 1.898 129 A HA 0.040 4.465 4.320 0.174 0.000 0.214 129 A C 2.075 179.641 177.584 -0.031 0.000 1.183 129 A CA 1.315 53.326 52.037 -0.044 0.000 0.622 129 A CB -0.696 18.248 19.000 -0.093 0.000 0.824 129 A HN 0.534 nan 8.150 nan 0.000 0.444 130 Y N 0.523 120.853 120.300 0.050 0.000 2.242 130 Y HA -0.198 4.456 4.550 0.174 0.000 0.291 130 Y C 2.830 178.810 175.900 0.134 0.000 1.137 130 Y CA 1.699 59.889 58.100 0.151 0.000 1.181 130 Y CB -0.052 38.603 38.460 0.324 0.000 0.989 130 Y HN 0.319 nan 8.280 nan 0.000 0.527 131 Q N 0.524 120.468 119.800 0.239 0.000 2.096 131 Q HA -0.231 4.214 4.340 0.174 0.000 0.204 131 Q C 2.053 178.113 176.000 0.099 0.000 0.982 131 Q CA 1.525 57.425 55.803 0.161 0.000 0.850 131 Q CB -0.345 28.463 28.738 0.116 0.000 0.901 131 Q HN 0.515 nan 8.270 nan 0.000 0.422 132 K N 0.000 120.433 120.400 0.054 0.000 2.026 132 K HA -0.101 4.324 4.320 0.174 0.000 0.208 132 K C 2.276 178.869 176.600 -0.011 0.000 1.048 132 K CA 1.320 57.609 56.287 0.004 0.000 0.929 132 K CB -0.121 32.364 32.500 -0.026 0.000 0.713 132 K HN -0.006 nan 8.250 nan 0.000 0.439 133 V N 1.508 121.413 119.914 -0.014 0.000 2.233 133 V HA -0.259 3.966 4.120 0.174 0.000 0.247 133 V C 2.425 178.555 176.094 0.059 0.000 1.050 133 V CA 2.126 64.404 62.300 -0.036 0.000 1.010 133 V CB -0.775 30.991 31.823 -0.094 0.000 0.637 133 V HN 0.285 nan 8.190 nan 0.000 0.444 134 V N -0.488 119.545 119.914 0.198 0.000 2.469 134 V HA -0.167 4.058 4.120 0.174 0.000 0.251 134 V C 2.393 178.547 176.094 0.099 0.000 1.064 134 V CA 2.038 64.478 62.300 0.232 0.000 1.066 134 V CB -1.344 30.616 31.823 0.229 0.000 0.667 134 V HN 0.410 nan 8.190 nan 0.000 0.461 135 A N 1.160 124.015 122.820 0.058 0.000 1.929 135 A HA 0.174 4.599 4.320 0.174 0.000 0.216 135 A C 2.376 179.947 177.584 -0.022 0.000 1.176 135 A CA 1.555 53.604 52.037 0.020 0.000 0.628 135 A CB -1.344 17.666 19.000 0.016 0.000 0.816 135 A HN 0.687 nan 8.150 nan 0.000 0.444 136 G N -0.460 108.312 108.800 -0.047 0.000 2.402 136 G HA2 -0.083 3.982 3.960 0.174 0.000 0.216 136 G HA3 -0.083 3.982 3.960 0.174 0.000 0.216 136 G C 1.480 176.309 174.900 -0.119 0.000 1.162 136 G CA 1.229 46.277 45.100 -0.087 0.000 0.777 136 G HN 0.292 nan 8.290 nan 0.000 0.539 137 V N 1.549 121.370 119.914 -0.155 0.000 2.358 137 V HA -0.109 4.115 4.120 0.174 0.000 0.246 137 V C 3.325 179.210 176.094 -0.350 0.000 1.047 137 V CA 1.943 64.038 62.300 -0.341 0.000 1.035 137 V CB -0.852 30.769 31.823 -0.336 0.000 0.658 137 V HN 0.463 nan 8.190 nan 0.000 0.452 138 A N 0.592 123.317 122.820 -0.159 0.000 1.908 138 A HA -0.244 4.181 4.320 0.174 0.000 0.218 138 A C 2.051 179.622 177.584 -0.023 0.000 1.181 138 A CA 2.244 54.251 52.037 -0.051 0.000 0.627 138 A CB -0.660 18.376 19.000 0.060 0.000 0.818 138 A HN 0.602 nan 8.150 nan 0.000 0.445 139 N N 0.306 118.983 118.700 -0.040 0.000 2.171 139 N HA -0.018 4.827 4.740 0.174 0.000 0.184 139 N C 1.859 177.366 175.510 -0.004 0.000 1.021 139 N CA 1.527 54.572 53.050 -0.008 0.000 0.854 139 N CB -0.651 37.824 38.487 -0.020 0.000 0.994 139 N HN 0.452 nan 8.380 nan 0.000 0.426 140 A N 1.081 123.858 122.820 -0.071 0.000 1.902 140 A HA -0.026 4.399 4.320 0.174 0.000 0.217 140 A C 2.284 179.875 177.584 0.011 0.000 1.181 140 A CA 0.898 52.914 52.037 -0.035 0.000 0.623 140 A CB -0.744 18.266 19.000 0.017 0.000 0.818 140 A HN 0.221 nan 8.150 nan 0.000 0.443 141 L N -1.162 119.942 121.223 -0.198 0.000 2.201 141 L HA -0.113 4.332 4.340 0.174 0.000 0.212 141 L C 2.751 179.712 176.870 0.151 0.000 1.105 141 L CA 0.855 55.525 54.840 -0.283 0.000 0.775 141 L CB -0.230 41.138 42.059 -1.151 0.000 0.913 141 L HN 0.462 nan 8.230 nan 0.000 0.440 142 A N -2.080 120.848 122.820 0.179 0.000 2.195 142 A HA -0.130 4.294 4.320 0.174 0.000 0.210 142 A C 2.034 179.799 177.584 0.303 0.000 1.165 142 A CA 0.188 52.322 52.037 0.162 0.000 0.806 142 A CB -0.674 18.337 19.000 0.019 0.000 0.847 142 A HN 0.439 nan 8.150 nan 0.000 0.482 143 H N 0.493 119.670 119.070 0.177 0.000 2.321 143 H HA -0.128 4.531 4.556 0.173 0.000 0.295 143 H C 0.743 176.189 175.328 0.198 0.000 1.102 143 H CA 1.601 57.741 56.048 0.153 0.000 1.266 143 H CB 0.234 30.065 29.762 0.115 0.000 1.363 143 H HN 0.188 nan 8.280 nan 0.000 0.492 144 K N 0.569 121.071 120.400 0.170 0.000 2.417 144 K HA 0.013 4.438 4.320 0.174 0.000 0.196 144 K C -0.503 176.240 176.600 0.237 0.000 1.023 144 K CA -0.093 56.236 56.287 0.069 0.000 1.122 144 K CB -0.335 32.225 32.500 0.100 0.000 0.850 144 K HN 0.259 nan 8.250 nan 0.000 0.521 145 Y N 1.514 121.892 120.300 0.130 0.000 2.336 145 Y HA 0.072 4.728 4.550 0.176 0.000 0.331 145 Y C 1.120 177.105 175.900 0.141 0.000 1.211 145 Y CA -0.035 58.135 58.100 0.116 0.000 1.346 145 Y CB 0.546 39.051 38.460 0.075 0.000 1.271 145 Y HN 0.286 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.661 4.556 0.176 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496