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 1y0c_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.026 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 1.268 120.307 119.070 -0.052 0.000 2.471 2 H HA 0.586 5.143 4.556 0.002 0.000 0.234 2 H C -1.342 173.957 175.328 -0.049 0.000 1.388 2 H CA -0.137 55.884 56.048 -0.044 0.000 1.198 2 H CB 0.229 29.972 29.762 -0.033 0.000 1.714 2 H HN 0.264 nan 8.280 nan 0.000 0.536 3 L N 1.722 122.788 121.223 -0.261 0.000 2.307 3 L HA 0.229 4.570 4.340 0.002 0.000 0.282 3 L C 0.780 177.476 176.870 -0.289 0.000 1.051 3 L CA -0.435 54.243 54.840 -0.270 0.000 0.804 3 L CB 1.820 43.769 42.059 -0.183 0.000 1.197 3 L HN 0.248 nan 8.230 nan 0.000 0.431 4 T N 4.324 118.714 114.554 -0.274 0.000 2.907 4 T HA 0.094 4.445 4.350 0.002 0.000 0.298 4 T C -1.565 173.056 174.700 -0.132 0.000 1.017 4 T CA -0.924 61.058 62.100 -0.196 0.000 1.118 4 T CB 1.238 70.014 68.868 -0.153 0.000 0.948 4 T HN 0.423 nan 8.240 nan 0.000 0.531 5 P HA -0.154 nan 4.420 nan 0.000 0.218 5 P C 1.146 178.404 177.300 -0.070 0.000 1.154 5 P CA 1.219 64.274 63.100 -0.076 0.000 0.872 5 P CB 0.233 31.899 31.700 -0.057 0.000 0.790 6 E N -0.296 119.864 120.200 -0.066 0.000 2.072 6 E HA -0.163 4.188 4.350 0.002 0.000 0.191 6 E C 1.997 178.558 176.600 -0.064 0.000 0.985 6 E CA 1.108 57.476 56.400 -0.055 0.000 0.801 6 E CB -0.768 28.904 29.700 -0.047 0.000 0.750 6 E HN 0.443 nan 8.360 nan 0.000 0.452 7 E N 0.338 120.486 120.200 -0.087 0.000 2.152 7 E HA -0.142 4.210 4.350 0.002 0.000 0.192 7 E C 1.863 178.390 176.600 -0.122 0.000 0.983 7 E CA 0.782 57.120 56.400 -0.104 0.000 0.818 7 E CB -0.002 29.620 29.700 -0.130 0.000 0.758 7 E HN 0.060 nan 8.360 nan 0.000 0.467 8 K N 0.664 120.994 120.400 -0.118 0.000 2.057 8 K HA -0.103 4.218 4.320 0.002 0.000 0.206 8 K C 2.345 178.892 176.600 -0.088 0.000 1.050 8 K CA 1.288 57.504 56.287 -0.120 0.000 0.935 8 K CB -0.181 32.255 32.500 -0.106 0.000 0.715 8 K HN -0.014 nan 8.250 nan 0.000 0.439 9 S N 0.391 116.055 115.700 -0.060 0.000 2.356 9 S HA -0.133 4.338 4.470 0.002 0.000 0.223 9 S C 2.159 176.755 174.600 -0.006 0.000 1.032 9 S CA 1.255 59.437 58.200 -0.029 0.000 1.005 9 S CB -0.342 62.844 63.200 -0.023 0.000 0.867 9 S HN 0.283 nan 8.310 nan 0.000 0.449 10 A N 1.015 123.827 122.820 -0.013 0.000 1.902 10 A HA 0.039 4.360 4.320 0.002 0.000 0.217 10 A C 2.438 180.071 177.584 0.083 0.000 1.181 10 A CA 1.821 53.870 52.037 0.021 0.000 0.623 10 A CB -1.167 17.832 19.000 -0.002 0.000 0.818 10 A HN 0.490 nan 8.150 nan 0.000 0.443 11 V N -0.953 118.952 119.914 -0.014 0.000 2.244 11 V HA -0.217 3.905 4.120 0.002 0.000 0.244 11 V C 2.737 178.913 176.094 0.137 0.000 1.042 11 V CA 2.503 64.742 62.300 -0.101 0.000 1.006 11 V CB -1.162 30.385 31.823 -0.461 0.000 0.641 11 V HN 0.588 nan 8.190 nan 0.000 0.446 12 T N 0.083 114.664 114.554 0.046 0.000 2.653 12 T HA -0.265 4.086 4.350 0.002 0.000 0.268 12 T C 1.890 176.689 174.700 0.165 0.000 1.035 12 T CA 2.060 64.215 62.100 0.091 0.000 1.154 12 T CB -0.383 68.491 68.868 0.010 0.000 0.862 12 T HN 0.572 nan 8.240 nan 0.000 0.441 13 A N 0.867 123.759 122.820 0.120 0.000 1.968 13 A HA 0.125 4.446 4.320 0.002 0.000 0.217 13 A C 2.242 179.894 177.584 0.114 0.000 1.169 13 A CA 0.764 52.864 52.037 0.104 0.000 0.638 13 A CB -0.538 18.500 19.000 0.063 0.000 0.812 13 A HN 0.451 nan 8.150 nan 0.000 0.446 14 L N -1.170 120.140 121.223 0.145 0.000 2.072 14 L HA -0.102 4.239 4.340 0.002 0.000 0.205 14 L C 2.205 179.105 176.870 0.050 0.000 1.079 14 L CA 1.699 56.536 54.840 -0.004 0.000 0.752 14 L CB -1.011 41.051 42.059 0.007 0.000 0.906 14 L HN 0.752 nan 8.230 nan 0.000 0.436 15 W N 1.114 122.470 121.300 0.094 0.000 2.321 15 W HA -0.212 4.449 4.660 0.002 0.000 0.306 15 W C 1.972 178.558 176.519 0.112 0.000 1.217 15 W CA 1.564 58.998 57.345 0.148 0.000 1.257 15 W CB -0.349 29.237 29.460 0.211 0.000 1.145 15 W HN 0.356 nan 8.180 nan 0.000 0.509 16 G N 0.407 109.311 108.800 0.174 0.000 2.479 16 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 16 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 16 G C 1.448 176.362 174.900 0.023 0.000 1.115 16 G CA 0.709 45.861 45.100 0.086 0.000 0.757 16 G HN 0.261 nan 8.290 nan 0.000 0.560 17 K N -0.283 120.142 120.400 0.042 0.000 2.404 17 K HA 0.228 4.549 4.320 0.002 0.000 0.194 17 K C -0.042 176.606 176.600 0.081 0.000 1.023 17 K CA -0.308 56.046 56.287 0.112 0.000 1.094 17 K CB 0.928 33.611 32.500 0.304 0.000 0.841 17 K HN 0.121 nan 8.250 nan 0.000 0.523 18 V N 2.714 122.548 119.914 -0.132 0.000 2.498 18 V HA 0.035 4.156 4.120 0.002 0.000 0.279 18 V C 0.130 176.025 176.094 -0.330 0.000 1.048 18 V CA -0.838 61.260 62.300 -0.336 0.000 0.967 18 V CB 1.112 32.401 31.823 -0.890 0.000 0.988 18 V HN 0.232 nan 8.190 nan 0.000 0.473 19 N N 4.794 123.320 118.700 -0.291 0.000 2.521 19 N HA 0.104 4.845 4.740 0.002 0.000 0.236 19 N C 0.799 176.176 175.510 -0.221 0.000 1.067 19 N CA 0.009 52.935 53.050 -0.206 0.000 0.939 19 N CB 1.567 39.959 38.487 -0.158 0.000 1.201 19 N HN 0.400 nan 8.380 nan 0.000 0.511 20 V N 3.288 123.094 119.914 -0.179 0.000 2.392 20 V HA -0.249 3.872 4.120 0.002 0.000 0.249 20 V C 1.410 177.468 176.094 -0.061 0.000 1.059 20 V CA 1.681 63.916 62.300 -0.108 0.000 1.051 20 V CB -0.406 31.415 31.823 -0.004 0.000 0.658 20 V HN 0.560 nan 8.190 nan 0.000 0.455 21 D N -0.017 120.351 120.400 -0.052 0.000 2.103 21 D HA -0.183 4.459 4.640 0.002 0.000 0.190 21 D C 2.279 178.557 176.300 -0.037 0.000 0.997 21 D CA 1.745 55.726 54.000 -0.031 0.000 0.833 21 D CB -0.175 40.609 40.800 -0.027 0.000 0.961 21 D HN 0.555 nan 8.370 nan 0.000 0.447 22 E N -0.088 120.078 120.200 -0.057 0.000 2.028 22 E HA -0.086 4.265 4.350 0.002 0.000 0.190 22 E C 2.331 178.897 176.600 -0.057 0.000 0.984 22 E CA 0.546 56.919 56.400 -0.044 0.000 0.800 22 E CB -0.018 29.660 29.700 -0.036 0.000 0.758 22 E HN 0.051 nan 8.360 nan 0.000 0.448 23 V N 1.062 120.896 119.914 -0.132 0.000 2.343 23 V HA -0.210 3.912 4.120 0.002 0.000 0.247 23 V C 2.333 178.384 176.094 -0.071 0.000 1.051 23 V CA 2.082 64.293 62.300 -0.148 0.000 1.036 23 V CB -0.884 30.778 31.823 -0.268 0.000 0.654 23 V HN 0.426 nan 8.190 nan 0.000 0.451 24 G N -0.381 108.389 108.800 -0.050 0.000 2.408 24 G HA2 -0.104 3.857 3.960 0.002 0.000 0.217 24 G HA3 -0.104 3.857 3.960 0.002 0.000 0.217 24 G C 1.580 176.467 174.900 -0.020 0.000 1.150 24 G CA 0.844 45.929 45.100 -0.025 0.000 0.776 24 G HN 0.588 nan 8.290 nan 0.000 0.542 25 G N 0.058 108.848 108.800 -0.016 0.000 2.403 25 G HA2 -0.066 3.896 3.960 0.002 0.000 0.216 25 G HA3 -0.066 3.896 3.960 0.002 0.000 0.216 25 G C 1.512 176.407 174.900 -0.009 0.000 1.154 25 G CA 0.960 46.056 45.100 -0.007 0.000 0.784 25 G HN 0.498 nan 8.290 nan 0.000 0.538 26 E N 0.161 120.357 120.200 -0.007 0.000 2.112 26 E HA 0.072 4.423 4.350 0.002 0.000 0.190 26 E C 2.817 179.409 176.600 -0.012 0.000 0.979 26 E CA 0.617 57.017 56.400 -0.001 0.000 0.814 26 E CB -0.065 29.653 29.700 0.030 0.000 0.762 26 E HN 0.330 nan 8.360 nan 0.000 0.460 27 A N 1.135 123.943 122.820 -0.020 0.000 1.858 27 A HA -0.188 4.133 4.320 0.002 0.000 0.216 27 A C 2.118 179.692 177.584 -0.017 0.000 1.190 27 A CA 1.217 53.240 52.037 -0.024 0.000 0.617 27 A CB -0.729 18.245 19.000 -0.044 0.000 0.827 27 A HN 0.334 nan 8.150 nan 0.000 0.443 28 L N -0.050 121.160 121.223 -0.020 0.000 2.083 28 L HA -0.017 4.324 4.340 0.002 0.000 0.209 28 L C 2.366 179.208 176.870 -0.046 0.000 1.083 28 L CA 2.142 56.965 54.840 -0.027 0.000 0.752 28 L CB -0.760 41.283 42.059 -0.028 0.000 0.899 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -1.242 107.536 108.800 -0.037 0.000 2.394 29 G HA2 -0.188 3.774 3.960 0.002 0.000 0.215 29 G HA3 -0.188 3.774 3.960 0.002 0.000 0.215 29 G C 1.741 176.611 174.900 -0.049 0.000 1.165 29 G CA 0.449 45.524 45.100 -0.041 0.000 0.784 29 G HN 0.326 nan 8.290 nan 0.000 0.535 30 R N -0.523 119.950 120.500 -0.046 0.000 2.096 30 R HA 0.015 4.356 4.340 0.002 0.000 0.235 30 R C 2.466 178.723 176.300 -0.073 0.000 1.127 30 R CA 0.998 57.057 56.100 -0.069 0.000 0.968 30 R CB -0.473 29.788 30.300 -0.064 0.000 0.861 30 R HN 0.368 nan 8.270 nan 0.000 0.440 31 L N 1.182 122.395 121.223 -0.016 0.000 1.989 31 L HA -0.188 4.153 4.340 0.002 0.000 0.211 31 L C 1.908 178.768 176.870 -0.018 0.000 1.071 31 L CA 1.765 56.634 54.840 0.048 0.000 0.749 31 L CB -0.326 41.777 42.059 0.073 0.000 0.890 31 L HN 0.144 nan 8.230 nan 0.000 0.431 32 L N -1.621 119.577 121.223 -0.041 0.000 2.265 32 L HA -0.159 4.182 4.340 0.002 0.000 0.215 32 L C 2.196 179.011 176.870 -0.092 0.000 1.117 32 L CA 0.566 55.377 54.840 -0.048 0.000 0.782 32 L CB -0.510 41.526 42.059 -0.038 0.000 0.914 32 L HN 0.204 nan 8.230 nan 0.000 0.441 33 V N -1.331 118.511 119.914 -0.120 0.000 2.492 33 V HA -0.107 4.014 4.120 0.002 0.000 0.241 33 V C 2.264 178.216 176.094 -0.237 0.000 1.041 33 V CA 0.869 63.084 62.300 -0.141 0.000 1.057 33 V CB 0.412 32.169 31.823 -0.110 0.000 0.711 33 V HN 0.119 nan 8.190 nan 0.000 0.468 34 V N -1.132 118.554 119.914 -0.379 0.000 2.379 34 V HA -0.130 3.991 4.120 0.002 0.000 0.245 34 V C 0.845 176.352 176.094 -0.979 0.000 1.044 34 V CA 1.394 63.284 62.300 -0.684 0.000 1.036 34 V CB -0.630 30.675 31.823 -0.863 0.000 0.664 34 V HN 0.619 nan 8.190 nan 0.000 0.453 35 Y N 0.153 120.205 120.300 -0.414 0.000 2.837 35 Y HA 0.409 4.960 4.550 0.002 0.000 0.356 35 Y C -1.681 173.693 175.900 -0.877 0.000 1.035 35 Y CA -3.246 54.255 58.100 -0.999 0.000 1.165 35 Y CB 0.064 37.847 38.460 -1.128 0.000 1.147 35 Y HN 0.151 nan 8.280 nan 0.000 0.628 36 P HA -0.223 nan 4.420 nan 0.000 0.218 36 P C 1.159 178.450 177.300 -0.016 0.000 1.146 36 P CA 1.773 64.808 63.100 -0.108 0.000 0.820 36 P CB -0.081 31.639 31.700 0.033 0.000 0.778 37 W N 0.635 121.988 121.300 0.089 0.000 2.525 37 W HA -0.044 4.616 4.660 0.002 0.000 0.259 37 W C 1.564 178.110 176.519 0.045 0.000 1.253 37 W CA 1.348 58.716 57.345 0.040 0.000 1.262 37 W CB -2.400 27.075 29.460 0.024 0.000 1.122 37 W HN -0.049 nan 8.180 nan 0.000 0.607 38 T N -1.507 112.974 114.554 -0.122 0.000 3.035 38 T HA -0.149 4.202 4.350 0.002 0.000 0.268 38 T C 1.454 176.305 174.700 0.251 0.000 1.109 38 T CA 1.304 63.480 62.100 0.126 0.000 1.119 38 T CB -0.543 68.386 68.868 0.101 0.000 0.900 38 T HN 0.468 nan 8.240 nan 0.000 0.503 39 Q N 1.104 120.989 119.800 0.141 0.000 2.500 39 Q HA -0.021 4.320 4.340 0.002 0.000 0.213 39 Q C 2.442 178.448 176.000 0.009 0.000 0.974 39 Q CA 0.665 56.574 55.803 0.177 0.000 0.918 39 Q CB -0.344 28.452 28.738 0.096 0.000 0.980 39 Q HN 0.742 nan 8.270 nan 0.000 0.505 40 R N 0.060 120.460 120.500 -0.167 0.000 2.241 40 R HA -0.127 4.215 4.340 0.002 0.000 0.224 40 R C 0.866 176.830 176.300 -0.560 0.000 1.101 40 R CA 1.332 57.201 56.100 -0.385 0.000 0.995 40 R CB -0.292 29.677 30.300 -0.552 0.000 0.870 40 R HN 0.239 nan 8.270 nan 0.000 0.463 41 F N -0.298 119.395 119.950 -0.429 0.000 2.746 41 F HA 0.266 4.794 4.527 0.002 0.000 0.297 41 F C 0.400 175.548 175.800 -1.086 0.000 1.113 41 F CA -0.165 57.347 58.000 -0.812 0.000 1.367 41 F CB 0.411 38.748 39.000 -1.105 0.000 1.111 41 F HN -0.136 nan 8.300 nan 0.000 0.590 42 F N 0.015 119.829 119.950 -0.227 0.000 2.798 42 F HA 0.294 4.822 4.527 0.002 0.000 0.333 42 F C 1.258 176.898 175.800 -0.267 0.000 1.324 42 F CA -0.518 57.124 58.000 -0.597 0.000 1.183 42 F CB -0.089 38.367 39.000 -0.906 0.000 1.132 42 F HN -0.137 nan 8.300 nan 0.000 0.521 43 E N 0.240 120.420 120.200 -0.034 0.000 2.107 43 E HA -0.150 4.201 4.350 0.002 0.000 0.191 43 E C 2.269 178.940 176.600 0.118 0.000 0.982 43 E CA 1.422 57.844 56.400 0.036 0.000 0.809 43 E CB -0.153 29.547 29.700 0.001 0.000 0.756 43 E HN 0.442 nan 8.360 nan 0.000 0.459 44 S N -0.130 115.671 115.700 0.168 0.000 2.555 44 S HA -0.007 4.464 4.470 0.002 0.000 0.230 44 S C 1.763 176.612 174.600 0.414 0.000 0.978 44 S CA 0.194 58.545 58.200 0.251 0.000 0.934 44 S CB -0.640 62.705 63.200 0.241 0.000 0.766 44 S HN 0.208 nan 8.310 nan 0.000 0.533 45 F N 1.729 121.740 119.950 0.102 0.000 2.367 45 F HA 0.291 4.820 4.527 0.002 0.000 0.298 45 F C 2.093 177.926 175.800 0.055 0.000 1.094 45 F CA 0.149 58.199 58.000 0.084 0.000 1.409 45 F CB 0.010 39.071 39.000 0.102 0.000 1.064 45 F HN 0.603 nan 8.300 nan 0.000 0.528 46 G N 0.263 109.205 108.800 0.236 0.000 2.541 46 G HA2 -0.233 3.728 3.960 0.002 0.000 0.208 46 G HA3 -0.233 3.728 3.960 0.002 0.000 0.208 46 G C -1.404 173.560 174.900 0.107 0.000 1.191 46 G CA -0.379 44.801 45.100 0.134 0.000 1.217 46 G HN 0.085 nan 8.290 nan 0.000 0.566 47 D N 1.539 121.988 120.400 0.081 0.000 2.365 47 D HA 0.575 5.216 4.640 0.002 0.000 0.237 47 D C 1.104 177.441 176.300 0.061 0.000 1.190 47 D CA -0.052 53.983 54.000 0.059 0.000 0.867 47 D CB 0.231 41.056 40.800 0.041 0.000 1.050 47 D HN 0.442 nan 8.370 nan 0.000 0.491 48 L N 2.471 123.728 121.223 0.057 0.000 3.229 48 L HA 0.189 4.530 4.340 0.002 0.000 0.286 48 L C 1.719 178.607 176.870 0.029 0.000 1.239 48 L CA -0.255 54.613 54.840 0.048 0.000 1.035 48 L CB 0.392 42.489 42.059 0.063 0.000 1.408 48 L HN 0.185 nan 8.230 nan 0.000 0.593 49 S N -0.021 115.695 115.700 0.027 0.000 2.419 49 S HA -0.068 4.403 4.470 0.002 0.000 0.233 49 S C 1.062 175.668 174.600 0.010 0.000 1.016 49 S CA 1.558 59.769 58.200 0.019 0.000 0.974 49 S CB -0.243 62.968 63.200 0.019 0.000 0.786 49 S HN 0.695 nan 8.310 nan 0.000 0.492 50 T N -2.767 111.791 114.554 0.007 0.000 2.883 50 T HA 0.444 4.795 4.350 0.002 0.000 0.301 50 T C -2.824 171.871 174.700 -0.009 0.000 1.158 50 T CA -1.920 60.179 62.100 -0.002 0.000 1.007 50 T CB 1.807 70.674 68.868 -0.002 0.000 1.186 50 T HN -0.306 nan 8.240 nan 0.000 0.499 51 P HA -0.148 nan 4.420 nan 0.000 0.215 51 P C 1.184 178.472 177.300 -0.020 0.000 1.163 51 P CA 1.489 64.572 63.100 -0.028 0.000 0.894 51 P CB -0.047 31.631 31.700 -0.036 0.000 0.791 52 D N -0.194 120.197 120.400 -0.015 0.000 2.116 52 D HA -0.192 4.449 4.640 0.002 0.000 0.193 52 D C 1.892 178.190 176.300 -0.004 0.000 0.998 52 D CA 1.749 55.743 54.000 -0.010 0.000 0.836 52 D CB -0.796 39.999 40.800 -0.009 0.000 0.951 52 D HN 0.163 nan 8.370 nan 0.000 0.449 53 A N 0.967 123.787 122.820 0.001 0.000 1.969 53 A HA -0.037 4.284 4.320 0.002 0.000 0.218 53 A C 2.597 180.190 177.584 0.016 0.000 1.169 53 A CA 0.842 52.885 52.037 0.010 0.000 0.635 53 A CB -0.476 18.532 19.000 0.014 0.000 0.810 53 A HN 0.155 nan 8.150 nan 0.000 0.445 54 V N -0.083 119.836 119.914 0.009 0.000 2.273 54 V HA -0.211 3.910 4.120 0.002 0.000 0.242 54 V C 2.596 178.694 176.094 0.006 0.000 1.035 54 V CA 1.764 64.071 62.300 0.011 0.000 1.013 54 V CB -0.689 31.131 31.823 -0.005 0.000 0.652 54 V HN 0.470 nan 8.190 nan 0.000 0.452 55 M N 0.885 120.481 119.600 -0.006 0.000 2.195 55 M HA -0.112 4.369 4.480 0.002 0.000 0.260 55 M C 2.172 178.471 176.300 -0.003 0.000 1.066 55 M CA 2.099 57.394 55.300 -0.008 0.000 1.089 55 M CB -1.837 30.754 32.600 -0.015 0.000 1.377 55 M HN 0.463 nan 8.290 nan 0.000 0.411 56 G N -0.062 108.738 108.800 0.000 0.000 2.494 56 G HA2 -0.119 3.842 3.960 0.002 0.000 0.216 56 G HA3 -0.119 3.842 3.960 0.002 0.000 0.216 56 G C 0.829 175.731 174.900 0.004 0.000 1.140 56 G CA -0.181 44.919 45.100 0.000 0.000 0.801 56 G HN 0.439 nan 8.290 nan 0.000 0.536 57 N N 1.763 120.471 118.700 0.014 0.000 2.417 57 N HA 0.035 4.776 4.740 0.002 0.000 0.272 57 N C -1.131 174.381 175.510 0.003 0.000 1.304 57 N CA -1.215 51.847 53.050 0.020 0.000 0.906 57 N CB 1.800 40.321 38.487 0.056 0.000 1.135 57 N HN 0.069 nan 8.380 nan 0.000 0.483 58 P HA -0.081 nan 4.420 nan 0.000 0.223 58 P C 0.766 178.018 177.300 -0.080 0.000 1.151 58 P CA 0.988 64.065 63.100 -0.038 0.000 0.787 58 P CB 0.478 32.156 31.700 -0.037 0.000 0.788 59 K N -0.340 119.975 120.400 -0.141 0.000 2.217 59 K HA -0.004 4.318 4.320 0.002 0.000 0.202 59 K C 1.999 178.414 176.600 -0.309 0.000 1.051 59 K CA 0.638 56.697 56.287 -0.380 0.000 0.952 59 K CB -0.211 31.888 32.500 -0.667 0.000 0.736 59 K HN -0.016 nan 8.250 nan 0.000 0.453 60 V N 1.089 120.998 119.914 -0.009 0.000 2.302 60 V HA -0.208 3.914 4.120 0.002 0.000 0.243 60 V C 1.908 178.046 176.094 0.075 0.000 1.036 60 V CA 1.636 64.021 62.300 0.142 0.000 1.020 60 V CB -0.206 31.679 31.823 0.103 0.000 0.657 60 V HN 0.169 nan 8.190 nan 0.000 0.453 61 K N 0.578 120.992 120.400 0.024 0.000 2.044 61 K HA -0.146 4.175 4.320 0.002 0.000 0.210 61 K C 2.117 178.728 176.600 0.018 0.000 1.049 61 K CA 1.759 58.053 56.287 0.011 0.000 0.927 61 K CB -0.651 31.847 32.500 -0.004 0.000 0.713 61 K HN 0.483 nan 8.250 nan 0.000 0.443 62 A N -0.470 122.355 122.820 0.008 0.000 1.968 62 A HA -0.148 4.173 4.320 0.002 0.000 0.217 62 A C 1.936 179.567 177.584 0.078 0.000 1.169 62 A CA 1.587 53.634 52.037 0.017 0.000 0.638 62 A CB -0.604 18.386 19.000 -0.017 0.000 0.812 62 A HN 0.425 nan 8.150 nan 0.000 0.446 63 H N -0.341 118.741 119.070 0.019 0.000 2.428 63 H HA 0.071 4.628 4.556 0.002 0.000 0.296 63 H C 2.098 177.483 175.328 0.096 0.000 1.062 63 H CA 1.416 57.531 56.048 0.113 0.000 1.350 63 H CB -0.373 29.559 29.762 0.283 0.000 1.403 63 H HN 0.327 nan 8.280 nan 0.000 0.533 64 G N 0.684 109.502 108.800 0.031 0.000 2.418 64 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 64 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 64 G C 1.748 176.631 174.900 -0.028 0.000 1.158 64 G CA 0.626 45.710 45.100 -0.026 0.000 0.771 64 G HN 0.298 nan 8.290 nan 0.000 0.545 65 K N 0.980 121.377 120.400 -0.004 0.000 2.148 65 K HA -0.039 4.282 4.320 0.002 0.000 0.204 65 K C 2.333 178.949 176.600 0.026 0.000 1.050 65 K CA 1.399 57.695 56.287 0.015 0.000 0.942 65 K CB -0.195 32.315 32.500 0.017 0.000 0.724 65 K HN 0.393 nan 8.250 nan 0.000 0.446 66 K N 0.229 120.628 120.400 -0.002 0.000 2.103 66 K HA -0.037 4.284 4.320 0.002 0.000 0.204 66 K C 1.989 178.588 176.600 -0.001 0.000 1.052 66 K CA 0.716 57.008 56.287 0.010 0.000 0.945 66 K CB 0.147 32.661 32.500 0.023 0.000 0.722 66 K HN -0.106 nan 8.250 nan 0.000 0.443 67 V N 1.541 121.397 119.914 -0.096 0.000 2.270 67 V HA -0.224 3.897 4.120 0.002 0.000 0.245 67 V C 2.300 178.450 176.094 0.094 0.000 1.043 67 V CA 1.344 63.622 62.300 -0.037 0.000 1.014 67 V CB -0.291 31.445 31.823 -0.145 0.000 0.645 67 V HN 0.408 nan 8.190 nan 0.000 0.447 68 L N 0.271 121.551 121.223 0.095 0.000 2.191 68 L HA -0.088 4.253 4.340 0.002 0.000 0.212 68 L C 2.448 179.510 176.870 0.320 0.000 1.103 68 L CA 1.924 56.888 54.840 0.207 0.000 0.769 68 L CB -1.495 40.646 42.059 0.136 0.000 0.908 68 L HN 0.491 nan 8.230 nan 0.000 0.438 69 G N -0.295 108.631 108.800 0.210 0.000 2.511 69 G HA2 -0.308 3.653 3.960 0.002 0.000 0.216 69 G HA3 -0.308 3.653 3.960 0.002 0.000 0.216 69 G C 1.727 176.764 174.900 0.229 0.000 1.218 69 G CA 0.994 46.213 45.100 0.198 0.000 0.788 69 G HN 0.487 nan 8.290 nan 0.000 0.560 70 A N 0.217 123.166 122.820 0.215 0.000 1.908 70 A HA 0.026 4.347 4.320 0.002 0.000 0.218 70 A C 2.216 180.004 177.584 0.340 0.000 1.181 70 A CA 1.748 53.928 52.037 0.238 0.000 0.627 70 A CB -0.597 18.553 19.000 0.250 0.000 0.818 70 A HN 0.478 nan 8.150 nan 0.000 0.445 71 F N 0.844 120.909 119.950 0.192 0.000 2.069 71 F HA -0.193 4.335 4.527 0.002 0.000 0.298 71 F C 2.722 178.590 175.800 0.113 0.000 1.113 71 F CA 2.087 60.178 58.000 0.152 0.000 1.214 71 F CB -0.481 38.560 39.000 0.067 0.000 0.978 71 F HN 0.244 nan 8.300 nan 0.000 0.474 72 S N 0.213 116.164 115.700 0.417 0.000 2.365 72 S HA -0.264 4.207 4.470 0.002 0.000 0.225 72 S C 1.779 176.448 174.600 0.115 0.000 1.039 72 S CA 2.092 60.498 58.200 0.342 0.000 1.033 72 S CB -0.754 62.823 63.200 0.628 0.000 0.887 72 S HN 0.557 nan 8.310 nan 0.000 0.447 73 D N 0.556 121.028 120.400 0.121 0.000 2.178 73 D HA -0.002 4.640 4.640 0.002 0.000 0.201 73 D C 2.038 178.340 176.300 0.003 0.000 0.980 73 D CA 1.176 55.213 54.000 0.061 0.000 0.842 73 D CB -1.015 39.807 40.800 0.036 0.000 0.948 73 D HN 0.563 nan 8.370 nan 0.000 0.472 74 G N 0.494 109.246 108.800 -0.079 0.000 2.443 74 G HA2 -0.144 3.818 3.960 0.002 0.000 0.219 74 G HA3 -0.144 3.818 3.960 0.002 0.000 0.219 74 G C 1.542 176.361 174.900 -0.135 0.000 1.131 74 G CA 0.014 45.030 45.100 -0.140 0.000 0.775 74 G HN 0.281 nan 8.290 nan 0.000 0.547 75 L N 0.543 121.602 121.223 -0.273 0.000 2.622 75 L HA 0.126 4.467 4.340 0.002 0.000 0.233 75 L C 2.798 179.557 176.870 -0.185 0.000 1.156 75 L CA 0.449 55.091 54.840 -0.331 0.000 0.866 75 L CB -0.049 41.691 42.059 -0.532 0.000 0.980 75 L HN 0.298 nan 8.230 nan 0.000 0.448 76 A N -1.383 121.380 122.820 -0.094 0.000 2.267 76 A HA 0.026 4.348 4.320 0.002 0.000 0.213 76 A C 0.519 177.829 177.584 -0.457 0.000 1.192 76 A CA 0.247 52.163 52.037 -0.203 0.000 0.851 76 A CB -0.306 18.595 19.000 -0.165 0.000 0.881 76 A HN 0.479 nan 8.150 nan 0.000 0.494 77 H N -1.363 117.609 119.070 -0.162 0.000 2.676 77 H HA 0.311 4.869 4.556 0.002 0.000 0.238 77 H C 0.523 175.766 175.328 -0.141 0.000 1.276 77 H CA -0.661 55.297 56.048 -0.151 0.000 0.983 77 H CB 0.121 29.772 29.762 -0.185 0.000 2.000 77 H HN 0.148 nan 8.280 nan 0.000 0.584 78 L N 0.746 121.927 121.223 -0.070 0.000 2.450 78 L HA -0.090 4.252 4.340 0.002 0.000 0.224 78 L C 0.866 177.698 176.870 -0.063 0.000 1.149 78 L CA 1.476 56.262 54.840 -0.090 0.000 0.816 78 L CB -0.103 41.873 42.059 -0.139 0.000 0.932 78 L HN 0.433 nan 8.230 nan 0.000 0.449 79 D N -1.722 118.647 120.400 -0.051 0.000 2.350 79 D HA 0.026 4.667 4.640 0.002 0.000 0.213 79 D C 0.425 176.709 176.300 -0.027 0.000 1.031 79 D CA 0.291 54.267 54.000 -0.040 0.000 0.861 79 D CB 0.210 40.983 40.800 -0.046 0.000 0.926 79 D HN 0.221 nan 8.370 nan 0.000 0.520 80 N N 0.420 119.111 118.700 -0.015 0.000 2.679 80 N HA 0.090 4.831 4.740 0.002 0.000 0.240 80 N C 0.603 176.095 175.510 -0.030 0.000 1.537 80 N CA -0.019 53.017 53.050 -0.023 0.000 0.793 80 N CB 0.038 38.514 38.487 -0.018 0.000 1.391 80 N HN -0.157 nan 8.380 nan 0.000 0.524 81 L N -0.040 121.181 121.223 -0.004 0.000 2.141 81 L HA -0.012 4.329 4.340 0.002 0.000 0.209 81 L C 2.099 179.033 176.870 0.107 0.000 1.094 81 L CA 0.815 55.706 54.840 0.084 0.000 0.763 81 L CB -0.151 41.985 42.059 0.129 0.000 0.908 81 L HN 0.242 nan 8.230 nan 0.000 0.437 82 K N 0.690 121.089 120.400 -0.002 0.000 2.009 82 K HA -0.141 4.180 4.320 0.002 0.000 0.210 82 K C 2.056 178.636 176.600 -0.033 0.000 1.049 82 K CA 1.720 57.963 56.287 -0.074 0.000 0.929 82 K CB -0.723 31.630 32.500 -0.245 0.000 0.714 82 K HN 0.306 nan 8.250 nan 0.000 0.440 83 G N -1.226 107.536 108.800 -0.063 0.000 2.448 83 G HA2 -0.168 3.793 3.960 0.002 0.000 0.218 83 G HA3 -0.168 3.793 3.960 0.002 0.000 0.218 83 G C 1.361 176.178 174.900 -0.139 0.000 1.135 83 G CA 1.184 46.246 45.100 -0.064 0.000 0.784 83 G HN 0.314 nan 8.290 nan 0.000 0.543 84 T N 0.736 115.142 114.554 -0.247 0.000 2.821 84 T HA -0.029 4.323 4.350 0.002 0.000 0.267 84 T C 1.445 175.779 174.700 -0.610 0.000 1.046 84 T CA 0.727 62.492 62.100 -0.559 0.000 1.139 84 T CB -0.251 68.091 68.868 -0.876 0.000 0.871 84 T HN 0.304 nan 8.240 nan 0.000 0.454 85 F N 0.452 120.343 119.950 -0.100 0.000 2.639 85 F HA 0.551 5.079 4.527 0.002 0.000 0.302 85 F C 1.995 177.793 175.800 -0.003 0.000 1.097 85 F CA -0.637 57.322 58.000 -0.067 0.000 1.294 85 F CB -0.254 38.684 39.000 -0.102 0.000 1.027 85 F HN 0.065 nan 8.300 nan 0.000 0.550 86 A N 0.135 123.034 122.820 0.131 0.000 1.883 86 A HA -0.197 4.124 4.320 0.002 0.000 0.217 86 A C 2.286 179.937 177.584 0.111 0.000 1.186 86 A CA 2.584 54.709 52.037 0.145 0.000 0.624 86 A CB -1.061 18.004 19.000 0.109 0.000 0.822 86 A HN 0.301 nan 8.150 nan 0.000 0.444 87 T N -0.370 114.228 114.554 0.073 0.000 2.904 87 T HA -0.031 4.320 4.350 0.002 0.000 0.267 87 T C 1.728 176.489 174.700 0.101 0.000 1.059 87 T CA 1.207 63.344 62.100 0.062 0.000 1.137 87 T CB -0.210 68.675 68.868 0.028 0.000 0.879 87 T HN 0.201 nan 8.240 nan 0.000 0.467 88 L N 1.076 122.392 121.223 0.155 0.000 2.156 88 L HA 0.109 4.450 4.340 0.002 0.000 0.208 88 L C 2.619 179.671 176.870 0.304 0.000 1.095 88 L CA 1.277 56.269 54.840 0.254 0.000 0.770 88 L CB -0.988 41.251 42.059 0.301 0.000 0.914 88 L HN 0.173 nan 8.230 nan 0.000 0.439 89 S N -0.766 115.062 115.700 0.213 0.000 2.368 89 S HA -0.171 4.300 4.470 0.002 0.000 0.224 89 S C 1.792 176.470 174.600 0.131 0.000 1.029 89 S CA 1.391 59.721 58.200 0.216 0.000 0.988 89 S CB -0.089 63.248 63.200 0.228 0.000 0.838 89 S HN 0.607 nan 8.310 nan 0.000 0.462 90 E N 0.439 120.683 120.200 0.073 0.000 2.152 90 E HA -0.078 4.273 4.350 0.002 0.000 0.192 90 E C 2.077 178.654 176.600 -0.039 0.000 0.983 90 E CA 0.880 57.276 56.400 -0.007 0.000 0.818 90 E CB -0.268 29.436 29.700 0.007 0.000 0.758 90 E HN 0.408 nan 8.360 nan 0.000 0.467 91 L N 0.765 122.000 121.223 0.019 0.000 2.017 91 L HA -0.174 4.167 4.340 0.002 0.000 0.208 91 L C 2.039 178.841 176.870 -0.113 0.000 1.073 91 L CA 1.969 56.785 54.840 -0.041 0.000 0.745 91 L CB -0.315 41.733 42.059 -0.017 0.000 0.894 91 L HN 0.054 nan 8.230 nan 0.000 0.432 92 H N -2.287 116.773 119.070 -0.017 0.000 2.421 92 H HA -0.170 4.387 4.556 0.002 0.000 0.298 92 H C 2.301 177.564 175.328 -0.107 0.000 1.087 92 H CA 1.790 57.879 56.048 0.068 0.000 1.330 92 H CB -0.258 29.734 29.762 0.383 0.000 1.388 92 H HN 0.553 nan 8.280 nan 0.000 0.526 93 C N 0.226 119.309 119.300 -0.362 0.000 2.739 93 C HA -0.081 4.380 4.460 0.002 0.000 0.285 93 C C 2.276 176.986 174.990 -0.467 0.000 1.301 93 C CA 0.930 59.489 59.018 -0.766 0.000 1.700 93 C CB -0.443 26.615 27.740 -1.137 0.000 2.147 93 C HN 0.556 nan 8.230 nan 0.000 0.510 94 D N 0.187 120.382 120.400 -0.340 0.000 2.178 94 D HA -0.055 4.587 4.640 0.002 0.000 0.202 94 D C 2.046 178.139 176.300 -0.347 0.000 0.974 94 D CA 1.296 55.154 54.000 -0.236 0.000 0.841 94 D CB -0.187 40.583 40.800 -0.050 0.000 0.953 94 D HN 0.436 nan 8.370 nan 0.000 0.478 95 K N -0.582 119.606 120.400 -0.353 0.000 2.286 95 K HA 0.281 4.602 4.320 0.002 0.000 0.203 95 K C 1.971 178.363 176.600 -0.346 0.000 1.078 95 K CA 0.136 56.253 56.287 -0.283 0.000 0.957 95 K CB 0.188 32.601 32.500 -0.146 0.000 1.018 95 K HN -0.001 nan 8.250 nan 0.000 0.484 96 L N 0.095 121.122 121.223 -0.326 0.000 2.446 96 L HA 0.122 4.463 4.340 0.002 0.000 0.219 96 L C -0.306 176.522 176.870 -0.071 0.000 1.116 96 L CA 0.075 54.801 54.840 -0.190 0.000 0.844 96 L CB -0.451 41.478 42.059 -0.216 0.000 0.970 96 L HN 0.365 nan 8.230 nan 0.000 0.457 97 H N -0.190 118.907 119.070 0.045 0.000 2.677 97 H HA -0.103 4.454 4.556 0.002 0.000 0.321 97 H C -0.411 175.029 175.328 0.186 0.000 1.171 97 H CA 0.154 56.267 56.048 0.108 0.000 1.139 97 H CB -1.857 27.968 29.762 0.105 0.000 1.515 97 H HN 0.069 nan 8.280 nan 0.000 0.423 98 V N 1.414 121.422 119.914 0.158 0.000 2.407 98 V HA 0.067 4.188 4.120 0.002 0.000 0.278 98 V C 0.918 177.019 176.094 0.011 0.000 1.037 98 V CA -0.604 61.638 62.300 -0.096 0.000 0.900 98 V CB 1.955 33.622 31.823 -0.260 0.000 0.983 98 V HN 0.329 nan 8.190 nan 0.000 0.459 99 D N 7.038 127.425 120.400 -0.022 0.000 2.383 99 D HA 0.168 4.809 4.640 0.002 0.000 0.252 99 D C -1.617 174.391 176.300 -0.486 0.000 1.166 99 D CA -1.918 52.011 54.000 -0.118 0.000 0.879 99 D CB 1.860 42.676 40.800 0.027 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.462 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.879 177.898 177.300 -0.469 0.000 1.144 100 P CA 0.725 63.379 63.100 -0.745 0.000 0.783 100 P CB 0.282 31.709 31.700 -0.455 0.000 0.771 101 E N 0.490 120.510 120.200 -0.300 0.000 2.153 101 E HA -0.203 4.148 4.350 0.002 0.000 0.194 101 E C 1.548 178.048 176.600 -0.167 0.000 0.988 101 E CA 1.541 57.847 56.400 -0.157 0.000 0.811 101 E CB -1.114 28.543 29.700 -0.071 0.000 0.746 101 E HN 0.264 nan 8.360 nan 0.000 0.466 102 N N -1.051 117.485 118.700 -0.274 0.000 2.205 102 N HA -0.147 4.594 4.740 0.002 0.000 0.186 102 N C 1.183 176.608 175.510 -0.142 0.000 1.015 102 N CA 1.276 54.191 53.050 -0.225 0.000 0.862 102 N CB -0.203 38.098 38.487 -0.310 0.000 0.986 102 N HN 0.146 nan 8.380 nan 0.000 0.429 103 F N 0.950 120.849 119.950 -0.085 0.000 2.134 103 F HA -0.021 4.508 4.527 0.002 0.000 0.299 103 F C 2.284 178.038 175.800 -0.077 0.000 1.097 103 F CA 0.832 58.770 58.000 -0.104 0.000 1.264 103 F CB -0.632 38.276 39.000 -0.154 0.000 1.001 103 F HN -0.093 nan 8.300 nan 0.000 0.479 104 R N 0.202 120.749 120.500 0.078 0.000 2.066 104 R HA -0.080 4.261 4.340 0.002 0.000 0.232 104 R C 2.316 178.607 176.300 -0.015 0.000 1.131 104 R CA 1.088 57.204 56.100 0.026 0.000 0.955 104 R CB -0.770 29.527 30.300 -0.005 0.000 0.851 104 R HN 0.241 nan 8.270 nan 0.000 0.432 105 L N 0.226 121.399 121.223 -0.083 0.000 2.012 105 L HA -0.223 4.118 4.340 0.002 0.000 0.210 105 L C 2.328 179.171 176.870 -0.045 0.000 1.073 105 L CA 0.987 55.720 54.840 -0.178 0.000 0.748 105 L CB -0.567 41.280 42.059 -0.353 0.000 0.891 105 L HN 0.219 nan 8.230 nan 0.000 0.431 106 L N 0.369 121.595 121.223 0.006 0.000 2.012 106 L HA -0.106 4.235 4.340 0.002 0.000 0.210 106 L C 2.399 179.281 176.870 0.020 0.000 1.073 106 L CA 2.160 57.020 54.840 0.035 0.000 0.748 106 L CB -1.139 40.956 42.059 0.059 0.000 0.891 106 L HN 0.163 nan 8.230 nan 0.000 0.431 107 G N -0.592 108.228 108.800 0.033 0.000 2.529 107 G HA2 -0.383 3.578 3.960 0.002 0.000 0.219 107 G HA3 -0.383 3.578 3.960 0.002 0.000 0.219 107 G C 1.475 176.410 174.900 0.059 0.000 1.177 107 G CA 1.068 46.196 45.100 0.046 0.000 0.773 107 G HN 0.471 nan 8.290 nan 0.000 0.573 108 N N 0.197 118.934 118.700 0.061 0.000 2.166 108 N HA -0.085 4.656 4.740 0.002 0.000 0.186 108 N C 2.362 177.922 175.510 0.082 0.000 1.019 108 N CA 1.099 54.198 53.050 0.082 0.000 0.856 108 N CB -0.539 37.994 38.487 0.078 0.000 0.993 108 N HN 0.217 nan 8.380 nan 0.000 0.426 109 V N 1.398 121.360 119.914 0.080 0.000 2.295 109 V HA -0.195 3.926 4.120 0.002 0.000 0.246 109 V C 2.395 178.498 176.094 0.014 0.000 1.049 109 V CA 1.092 63.431 62.300 0.065 0.000 1.024 109 V CB -0.638 31.233 31.823 0.081 0.000 0.648 109 V HN 0.198 nan 8.190 nan 0.000 0.447 110 L N 0.295 121.513 121.223 -0.008 0.000 1.997 110 L HA -0.202 4.139 4.340 0.002 0.000 0.216 110 L C 2.396 179.242 176.870 -0.040 0.000 1.074 110 L CA 2.116 56.926 54.840 -0.050 0.000 0.763 110 L CB -0.723 41.262 42.059 -0.122 0.000 0.890 110 L HN 0.159 nan 8.230 nan 0.000 0.434 111 V N -1.290 118.636 119.914 0.020 0.000 2.392 111 V HA -0.368 3.753 4.120 0.002 0.000 0.249 111 V C 2.633 178.680 176.094 -0.077 0.000 1.059 111 V CA 1.858 64.176 62.300 0.030 0.000 1.051 111 V CB -0.913 31.031 31.823 0.202 0.000 0.658 111 V HN 0.667 nan 8.190 nan 0.000 0.455 112 C N -0.964 118.325 119.300 -0.019 0.000 2.440 112 C HA -0.066 4.395 4.460 0.002 0.000 0.278 112 C C 2.742 177.703 174.990 -0.047 0.000 1.295 112 C CA 0.648 59.653 59.018 -0.021 0.000 1.738 112 C CB -0.687 27.052 27.740 -0.002 0.000 1.987 112 C HN 0.443 nan 8.230 nan 0.000 0.492 113 V N 0.954 120.841 119.914 -0.045 0.000 2.307 113 V HA -0.201 3.920 4.120 0.002 0.000 0.245 113 V C 2.331 178.418 176.094 -0.011 0.000 1.045 113 V CA 1.804 64.115 62.300 0.018 0.000 1.024 113 V CB -0.565 31.261 31.823 0.005 0.000 0.651 113 V HN 0.545 nan 8.190 nan 0.000 0.449 114 L N 0.025 121.120 121.223 -0.213 0.000 2.046 114 L HA -0.169 4.172 4.340 0.002 0.000 0.208 114 L C 2.692 179.281 176.870 -0.469 0.000 1.077 114 L CA 1.614 56.237 54.840 -0.360 0.000 0.747 114 L CB -0.773 40.834 42.059 -0.754 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -0.865 121.556 122.820 -0.664 0.000 1.930 115 A HA -0.272 4.049 4.320 0.002 0.000 0.217 115 A C 2.126 179.725 177.584 0.025 0.000 1.175 115 A CA 1.678 53.553 52.037 -0.269 0.000 0.627 115 A CB -0.742 18.240 19.000 -0.030 0.000 0.815 115 A HN 0.464 nan 8.150 nan 0.000 0.443 116 H N -0.792 118.227 119.070 -0.084 0.000 2.319 116 H HA -0.164 4.393 4.556 0.002 0.000 0.299 116 H C 2.049 177.306 175.328 -0.118 0.000 1.092 116 H CA 2.267 58.271 56.048 -0.072 0.000 1.302 116 H CB -0.369 29.351 29.762 -0.069 0.000 1.373 116 H HN 0.617 nan 8.280 nan 0.000 0.497 117 H N -1.338 117.578 119.070 -0.257 0.000 2.307 117 H HA -0.078 4.479 4.556 0.002 0.000 0.303 117 H C 1.444 176.496 175.328 -0.460 0.000 1.073 117 H CA 1.689 57.477 56.048 -0.434 0.000 1.338 117 H CB -0.163 29.294 29.762 -0.507 0.000 1.389 117 H HN 0.368 nan 8.280 nan 0.000 0.503 118 F N 0.227 120.180 119.950 0.006 0.000 2.727 118 F HA 0.159 4.687 4.527 0.002 0.000 0.302 118 F C 1.992 177.826 175.800 0.056 0.000 1.097 118 F CA 0.370 58.393 58.000 0.038 0.000 1.330 118 F CB -0.054 38.996 39.000 0.084 0.000 1.084 118 F HN 0.244 nan 8.300 nan 0.000 0.578 119 G N 2.278 111.172 108.800 0.157 0.000 2.700 119 G HA2 -0.498 3.463 3.960 0.002 0.000 0.350 119 G HA3 -0.498 3.463 3.960 0.002 0.000 0.350 119 G C 1.660 176.674 174.900 0.189 0.000 1.250 119 G CA 1.384 46.562 45.100 0.130 0.000 0.978 119 G HN 0.417 nan 8.290 nan 0.000 0.551 120 K N 0.367 120.848 120.400 0.134 0.000 2.077 120 K HA -0.236 4.085 4.320 0.002 0.000 0.213 120 K C 2.180 178.870 176.600 0.150 0.000 1.051 120 K CA 2.274 58.633 56.287 0.121 0.000 0.929 120 K CB -0.491 32.060 32.500 0.084 0.000 0.715 120 K HN 0.614 nan 8.250 nan 0.000 0.451 121 E N 0.119 120.436 120.200 0.196 0.000 2.209 121 E HA -0.135 4.216 4.350 0.002 0.000 0.196 121 E C 0.055 176.771 176.600 0.194 0.000 0.993 121 E CA 0.541 57.058 56.400 0.195 0.000 0.819 121 E CB -0.064 29.801 29.700 0.275 0.000 0.745 121 E HN 0.307 nan 8.360 nan 0.000 0.477 122 F N 2.031 122.033 119.950 0.086 0.000 2.573 122 F HA 0.094 4.622 4.527 0.002 0.000 0.349 122 F C 0.197 176.030 175.800 0.056 0.000 1.213 122 F CA -0.392 57.638 58.000 0.050 0.000 1.300 122 F CB -0.345 38.704 39.000 0.082 0.000 1.661 122 F HN -0.208 nan 8.300 nan 0.000 0.616 123 T N 1.442 115.925 114.554 -0.118 0.000 2.860 123 T HA 0.204 4.555 4.350 0.002 0.000 0.299 123 T C -1.570 173.011 174.700 -0.199 0.000 1.045 123 T CA -1.491 60.549 62.100 -0.100 0.000 1.071 123 T CB 1.252 70.088 68.868 -0.053 0.000 0.985 123 T HN 0.158 nan 8.240 nan 0.000 0.537 124 P HA -0.073 nan 4.420 nan 0.000 0.216 124 P C -1.467 175.767 177.300 -0.109 0.000 1.157 124 P CA 1.495 64.543 63.100 -0.087 0.000 0.880 124 P CB -1.168 30.513 31.700 -0.032 0.000 0.791 125 P HA -0.082 nan 4.420 nan 0.000 0.217 125 P C 1.532 178.767 177.300 -0.109 0.000 1.150 125 P CA 1.036 64.089 63.100 -0.078 0.000 0.832 125 P CB -0.455 31.212 31.700 -0.054 0.000 0.787 126 V N 0.045 119.855 119.914 -0.172 0.000 2.453 126 V HA -0.232 3.889 4.120 0.002 0.000 0.247 126 V C 2.744 178.663 176.094 -0.291 0.000 1.048 126 V CA 1.755 63.942 62.300 -0.188 0.000 1.049 126 V CB -1.313 30.396 31.823 -0.189 0.000 0.672 126 V HN 0.177 nan 8.190 nan 0.000 0.457 127 Q N 0.523 119.987 119.800 -0.560 0.000 2.050 127 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 127 Q C 2.284 178.258 176.000 -0.043 0.000 0.980 127 Q CA 2.064 57.609 55.803 -0.430 0.000 0.840 127 Q CB -0.334 28.206 28.738 -0.330 0.000 0.898 127 Q HN 0.584 nan 8.270 nan 0.000 0.424 128 A N 0.959 123.745 122.820 -0.056 0.000 1.917 128 A HA -0.220 4.101 4.320 0.002 0.000 0.219 128 A C 2.302 179.888 177.584 0.003 0.000 1.182 128 A CA 2.089 54.121 52.037 -0.009 0.000 0.633 128 A CB -1.125 17.861 19.000 -0.023 0.000 0.819 128 A HN 0.610 nan 8.150 nan 0.000 0.448 129 A N -2.090 120.720 122.820 -0.018 0.000 1.929 129 A HA -0.009 4.313 4.320 0.002 0.000 0.216 129 A C 2.083 179.625 177.584 -0.070 0.000 1.176 129 A CA 1.403 53.402 52.037 -0.064 0.000 0.628 129 A CB -0.702 18.237 19.000 -0.102 0.000 0.816 129 A HN 0.580 nan 8.150 nan 0.000 0.444 130 Y N 0.291 120.608 120.300 0.028 0.000 2.242 130 Y HA -0.196 4.355 4.550 0.002 0.000 0.291 130 Y C 2.827 178.797 175.900 0.118 0.000 1.137 130 Y CA 1.724 59.897 58.100 0.122 0.000 1.181 130 Y CB -0.004 38.623 38.460 0.277 0.000 0.989 130 Y HN 0.322 nan 8.280 nan 0.000 0.527 131 Q N 0.528 120.458 119.800 0.216 0.000 2.124 131 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 131 Q C 1.921 177.973 176.000 0.087 0.000 0.977 131 Q CA 1.530 57.422 55.803 0.149 0.000 0.850 131 Q CB -0.288 28.517 28.738 0.113 0.000 0.901 131 Q HN 0.550 nan 8.270 nan 0.000 0.429 132 K N -0.013 120.411 120.400 0.040 0.000 2.148 132 K HA -0.040 4.282 4.320 0.002 0.000 0.204 132 K C 2.196 178.788 176.600 -0.013 0.000 1.050 132 K CA 0.951 57.242 56.287 0.006 0.000 0.942 132 K CB 0.024 32.512 32.500 -0.019 0.000 0.724 132 K HN -0.023 nan 8.250 nan 0.000 0.446 133 V N 1.658 121.551 119.914 -0.034 0.000 2.323 133 V HA -0.210 3.911 4.120 0.002 0.000 0.244 133 V C 2.452 178.568 176.094 0.037 0.000 1.041 133 V CA 1.733 63.993 62.300 -0.067 0.000 1.025 133 V CB -0.398 31.307 31.823 -0.197 0.000 0.656 133 V HN 0.229 nan 8.190 nan 0.000 0.451 134 V N -0.372 119.630 119.914 0.147 0.000 2.407 134 V HA -0.178 3.943 4.120 0.002 0.000 0.248 134 V C 2.451 178.596 176.094 0.084 0.000 1.055 134 V CA 2.059 64.467 62.300 0.180 0.000 1.049 134 V CB -1.425 30.514 31.823 0.194 0.000 0.662 134 V HN 0.381 nan 8.190 nan 0.000 0.455 135 A N 1.325 124.180 122.820 0.059 0.000 1.898 135 A HA 0.095 4.416 4.320 0.002 0.000 0.216 135 A C 2.423 180.010 177.584 0.004 0.000 1.181 135 A CA 1.898 53.955 52.037 0.032 0.000 0.620 135 A CB -1.531 17.489 19.000 0.034 0.000 0.819 135 A HN 0.716 nan 8.150 nan 0.000 0.442 136 G N -0.455 108.340 108.800 -0.010 0.000 2.418 136 G HA2 -0.130 3.832 3.960 0.002 0.000 0.217 136 G HA3 -0.130 3.832 3.960 0.002 0.000 0.217 136 G C 1.513 176.371 174.900 -0.070 0.000 1.158 136 G CA 1.310 46.390 45.100 -0.033 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.545 137 V N 1.564 121.415 119.914 -0.103 0.000 2.295 137 V HA -0.128 3.993 4.120 0.002 0.000 0.246 137 V C 3.332 179.245 176.094 -0.302 0.000 1.049 137 V CA 2.027 64.172 62.300 -0.259 0.000 1.024 137 V CB -0.896 30.778 31.823 -0.248 0.000 0.648 137 V HN 0.476 nan 8.190 nan 0.000 0.447 138 A N 0.007 122.741 122.820 -0.143 0.000 1.933 138 A HA -0.237 4.084 4.320 0.002 0.000 0.218 138 A C 2.120 179.668 177.584 -0.060 0.000 1.175 138 A CA 2.003 53.990 52.037 -0.083 0.000 0.628 138 A CB -0.706 18.332 19.000 0.064 0.000 0.814 138 A HN 0.643 nan 8.150 nan 0.000 0.444 139 N N 0.096 118.773 118.700 -0.039 0.000 2.120 139 N HA -0.134 4.607 4.740 0.002 0.000 0.188 139 N C 2.024 177.543 175.510 0.014 0.000 1.024 139 N CA 1.299 54.349 53.050 0.002 0.000 0.852 139 N CB -0.236 38.255 38.487 0.006 0.000 1.003 139 N HN 0.489 nan 8.380 nan 0.000 0.424 140 A N 1.511 124.306 122.820 -0.042 0.000 1.930 140 A HA -0.046 4.275 4.320 0.002 0.000 0.217 140 A C 2.273 179.867 177.584 0.016 0.000 1.175 140 A CA 0.817 52.863 52.037 0.015 0.000 0.627 140 A CB -0.648 18.392 19.000 0.066 0.000 0.815 140 A HN 0.180 nan 8.150 nan 0.000 0.443 141 L N -1.025 120.061 121.223 -0.229 0.000 2.141 141 L HA -0.153 4.188 4.340 0.002 0.000 0.209 141 L C 2.857 179.734 176.870 0.011 0.000 1.094 141 L CA 0.951 55.572 54.840 -0.364 0.000 0.763 141 L CB -0.238 41.135 42.059 -1.143 0.000 0.908 141 L HN 0.456 nan 8.230 nan 0.000 0.437 142 A N -1.836 121.034 122.820 0.085 0.000 2.081 142 A HA -0.177 4.144 4.320 0.002 0.000 0.214 142 A C 2.115 179.861 177.584 0.270 0.000 1.158 142 A CA 0.478 52.577 52.037 0.103 0.000 0.724 142 A CB -0.736 18.255 19.000 -0.014 0.000 0.826 142 A HN 0.496 nan 8.150 nan 0.000 0.463 143 H N 0.878 120.042 119.070 0.157 0.000 2.325 143 H HA -0.157 4.400 4.556 0.002 0.000 0.293 143 H C 0.489 175.938 175.328 0.203 0.000 1.106 143 H CA 1.903 58.039 56.048 0.146 0.000 1.247 143 H CB 0.113 29.932 29.762 0.095 0.000 1.359 143 H HN 0.280 nan 8.280 nan 0.000 0.488 144 K N 0.440 120.858 120.400 0.030 0.000 2.446 144 K HA 0.032 4.353 4.320 0.002 0.000 0.203 144 K C -0.463 176.224 176.600 0.145 0.000 1.027 144 K CA -0.202 56.055 56.287 -0.050 0.000 1.166 144 K CB -0.131 32.355 32.500 -0.022 0.000 0.869 144 K HN 0.327 nan 8.250 nan 0.000 0.504 145 Y N 1.577 121.922 120.300 0.074 0.000 2.411 145 Y HA -0.013 4.538 4.550 0.002 0.000 0.333 145 Y C 1.112 177.086 175.900 0.123 0.000 1.186 145 Y CA 0.071 58.228 58.100 0.095 0.000 1.381 145 Y CB 0.533 39.031 38.460 0.062 0.000 1.273 145 Y HN 0.298 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.131 119.070 0.102 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496