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 1a0u_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 H N 0.899 119.941 119.070 -0.046 0.000 2.562 2 H HA 0.540 5.097 4.556 0.002 0.000 0.249 2 H C -1.254 174.048 175.328 -0.044 0.000 1.195 2 H CA -0.000 56.025 56.048 -0.038 0.000 0.938 2 H CB 0.501 30.246 29.762 -0.028 0.000 1.891 2 H HN 0.295 nan 8.280 nan 0.000 0.595 3 L N 2.196 123.279 121.223 -0.233 0.000 2.281 3 L HA 0.158 4.500 4.340 0.002 0.000 0.285 3 L C 0.449 177.153 176.870 -0.277 0.000 1.074 3 L CA -0.179 54.513 54.840 -0.248 0.000 0.817 3 L CB 1.483 43.438 42.059 -0.172 0.000 1.168 3 L HN 0.207 nan 8.230 nan 0.000 0.434 4 T N 5.896 120.275 114.554 -0.291 0.000 2.919 4 T HA 0.085 4.436 4.350 0.002 0.000 0.302 4 T C -1.344 173.273 174.700 -0.138 0.000 1.031 4 T CA -1.039 60.934 62.100 -0.211 0.000 1.127 4 T CB 1.172 69.935 68.868 -0.174 0.000 0.952 4 T HN 0.475 nan 8.240 nan 0.000 0.540 5 P HA -0.173 nan 4.420 nan 0.000 0.218 5 P C 1.001 178.257 177.300 -0.073 0.000 1.152 5 P CA 1.375 64.428 63.100 -0.078 0.000 0.857 5 P CB 0.329 31.995 31.700 -0.057 0.000 0.787 6 E N 0.043 120.202 120.200 -0.070 0.000 2.072 6 E HA -0.136 4.215 4.350 0.002 0.000 0.191 6 E C 2.054 178.613 176.600 -0.068 0.000 0.985 6 E CA 1.003 57.368 56.400 -0.058 0.000 0.801 6 E CB -0.712 28.959 29.700 -0.049 0.000 0.750 6 E HN 0.442 nan 8.360 nan 0.000 0.452 7 E N 0.398 120.543 120.200 -0.091 0.000 2.347 7 E HA -0.111 4.241 4.350 0.002 0.000 0.196 7 E C 1.604 178.128 176.600 -0.128 0.000 1.008 7 E CA 0.602 56.938 56.400 -0.107 0.000 0.852 7 E CB 0.044 29.665 29.700 -0.132 0.000 0.783 7 E HN 0.175 nan 8.360 nan 0.000 0.505 8 K N 0.370 120.698 120.400 -0.120 0.000 2.137 8 K HA -0.041 4.280 4.320 0.002 0.000 0.202 8 K C 2.430 178.973 176.600 -0.095 0.000 1.052 8 K CA 1.142 57.353 56.287 -0.127 0.000 0.961 8 K CB 0.111 32.544 32.500 -0.112 0.000 0.741 8 K HN 0.012 nan 8.250 nan 0.000 0.452 9 S N 0.760 116.421 115.700 -0.065 0.000 2.414 9 S HA -0.008 4.463 4.470 0.002 0.000 0.227 9 S C 2.250 176.843 174.600 -0.012 0.000 1.022 9 S CA 0.708 58.888 58.200 -0.033 0.000 0.958 9 S CB -0.044 63.141 63.200 -0.025 0.000 0.797 9 S HN 0.229 nan 8.310 nan 0.000 0.493 10 A N 1.482 124.289 122.820 -0.022 0.000 1.902 10 A HA 0.091 4.413 4.320 0.002 0.000 0.217 10 A C 2.392 180.019 177.584 0.071 0.000 1.181 10 A CA 1.640 53.685 52.037 0.014 0.000 0.623 10 A CB -1.071 17.925 19.000 -0.007 0.000 0.818 10 A HN 0.448 nan 8.150 nan 0.000 0.443 11 V N -1.024 118.857 119.914 -0.054 0.000 2.283 11 V HA -0.190 3.932 4.120 0.002 0.000 0.243 11 V C 2.739 178.879 176.094 0.076 0.000 1.039 11 V CA 2.439 64.613 62.300 -0.211 0.000 1.016 11 V CB -1.053 30.458 31.823 -0.521 0.000 0.650 11 V HN 0.572 nan 8.190 nan 0.000 0.449 12 T N 0.004 114.568 114.554 0.017 0.000 2.720 12 T HA -0.178 4.173 4.350 0.002 0.000 0.268 12 T C 1.877 176.673 174.700 0.159 0.000 1.037 12 T CA 1.782 63.928 62.100 0.077 0.000 1.144 12 T CB -0.281 68.588 68.868 0.002 0.000 0.864 12 T HN 0.549 nan 8.240 nan 0.000 0.444 13 A N 0.819 123.711 122.820 0.120 0.000 2.016 13 A HA 0.167 4.488 4.320 0.002 0.000 0.217 13 A C 2.191 179.834 177.584 0.098 0.000 1.162 13 A CA 0.609 52.706 52.037 0.099 0.000 0.662 13 A CB -0.459 18.575 19.000 0.057 0.000 0.812 13 A HN 0.429 nan 8.150 nan 0.000 0.450 14 L N -1.161 120.139 121.223 0.129 0.000 2.072 14 L HA -0.077 4.265 4.340 0.002 0.000 0.205 14 L C 2.151 179.037 176.870 0.027 0.000 1.079 14 L CA 1.661 56.464 54.840 -0.063 0.000 0.752 14 L CB -1.091 40.950 42.059 -0.030 0.000 0.906 14 L HN 0.747 nan 8.230 nan 0.000 0.436 15 W N 1.055 122.409 121.300 0.091 0.000 2.342 15 W HA -0.200 4.461 4.660 0.002 0.000 0.297 15 W C 1.935 178.522 176.519 0.113 0.000 1.213 15 W CA 1.438 58.872 57.345 0.150 0.000 1.251 15 W CB -0.271 29.317 29.460 0.214 0.000 1.136 15 W HN 0.359 nan 8.180 nan 0.000 0.526 16 G N 0.321 109.240 108.800 0.199 0.000 2.470 16 G HA2 -0.261 3.701 3.960 0.002 0.000 0.220 16 G HA3 -0.261 3.701 3.960 0.002 0.000 0.220 16 G C 1.451 176.375 174.900 0.040 0.000 1.121 16 G CA 0.580 45.742 45.100 0.103 0.000 0.766 16 G HN 0.237 nan 8.290 nan 0.000 0.553 17 K N -0.253 120.182 120.400 0.059 0.000 2.404 17 K HA 0.223 4.545 4.320 0.002 0.000 0.194 17 K C -0.029 176.655 176.600 0.140 0.000 1.023 17 K CA -0.278 56.091 56.287 0.138 0.000 1.094 17 K CB 0.887 33.565 32.500 0.296 0.000 0.841 17 K HN 0.124 nan 8.250 nan 0.000 0.523 18 V N 2.518 122.394 119.914 -0.063 0.000 2.509 18 V HA 0.053 4.174 4.120 0.002 0.000 0.284 18 V C 0.106 176.031 176.094 -0.282 0.000 1.047 18 V CA -0.889 61.261 62.300 -0.250 0.000 0.952 18 V CB 1.262 32.637 31.823 -0.746 0.000 0.988 18 V HN 0.211 nan 8.190 nan 0.000 0.469 19 N N 4.404 122.956 118.700 -0.247 0.000 2.558 19 N HA 0.125 4.866 4.740 0.002 0.000 0.233 19 N C 0.750 176.128 175.510 -0.219 0.000 1.038 19 N CA -0.045 52.894 53.050 -0.185 0.000 0.934 19 N CB 1.544 39.951 38.487 -0.134 0.000 1.175 19 N HN 0.392 nan 8.380 nan 0.000 0.512 20 V N 3.104 122.901 119.914 -0.196 0.000 2.469 20 V HA -0.250 3.871 4.120 0.002 0.000 0.251 20 V C 1.368 177.413 176.094 -0.081 0.000 1.064 20 V CA 1.701 63.918 62.300 -0.137 0.000 1.066 20 V CB -0.384 31.416 31.823 -0.038 0.000 0.667 20 V HN 0.555 nan 8.190 nan 0.000 0.461 21 D N 0.044 120.405 120.400 -0.066 0.000 2.088 21 D HA -0.175 4.467 4.640 0.002 0.000 0.191 21 D C 2.268 178.539 176.300 -0.048 0.000 0.992 21 D CA 1.719 55.694 54.000 -0.041 0.000 0.831 21 D CB -0.213 40.567 40.800 -0.032 0.000 0.973 21 D HN 0.551 nan 8.370 nan 0.000 0.447 22 E N -0.038 120.124 120.200 -0.064 0.000 2.047 22 E HA -0.095 4.257 4.350 0.002 0.000 0.191 22 E C 2.294 178.849 176.600 -0.074 0.000 0.987 22 E CA 0.642 57.013 56.400 -0.048 0.000 0.799 22 E CB 0.015 29.698 29.700 -0.029 0.000 0.752 22 E HN 0.060 nan 8.360 nan 0.000 0.449 23 V N 0.985 120.794 119.914 -0.175 0.000 2.407 23 V HA -0.183 3.938 4.120 0.002 0.000 0.248 23 V C 2.311 178.337 176.094 -0.114 0.000 1.055 23 V CA 1.953 64.116 62.300 -0.227 0.000 1.049 23 V CB -0.890 30.705 31.823 -0.381 0.000 0.662 23 V HN 0.411 nan 8.190 nan 0.000 0.455 24 G N 0.029 108.781 108.800 -0.080 0.000 2.402 24 G HA2 -0.112 3.849 3.960 0.002 0.000 0.216 24 G HA3 -0.112 3.849 3.960 0.002 0.000 0.216 24 G C 1.617 176.499 174.900 -0.030 0.000 1.162 24 G CA 0.854 45.928 45.100 -0.042 0.000 0.777 24 G HN 0.572 nan 8.290 nan 0.000 0.539 25 G N 0.094 108.880 108.800 -0.024 0.000 2.408 25 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 25 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 25 G C 1.547 176.441 174.900 -0.009 0.000 1.150 25 G CA 1.028 46.122 45.100 -0.010 0.000 0.776 25 G HN 0.493 nan 8.290 nan 0.000 0.542 26 E N 0.181 120.377 120.200 -0.006 0.000 2.072 26 E HA 0.017 4.368 4.350 0.002 0.000 0.190 26 E C 2.873 179.467 176.600 -0.009 0.000 0.982 26 E CA 0.665 57.069 56.400 0.007 0.000 0.803 26 E CB -0.089 29.647 29.700 0.060 0.000 0.755 26 E HN 0.346 nan 8.360 nan 0.000 0.453 27 A N 1.055 123.863 122.820 -0.021 0.000 1.858 27 A HA -0.186 4.135 4.320 0.002 0.000 0.216 27 A C 2.122 179.696 177.584 -0.015 0.000 1.190 27 A CA 1.156 53.178 52.037 -0.025 0.000 0.617 27 A CB -0.697 18.273 19.000 -0.049 0.000 0.827 27 A HN 0.307 nan 8.150 nan 0.000 0.443 28 L N -0.072 121.140 121.223 -0.018 0.000 2.046 28 L HA -0.021 4.320 4.340 0.002 0.000 0.208 28 L C 2.474 179.321 176.870 -0.038 0.000 1.077 28 L CA 2.157 56.984 54.840 -0.022 0.000 0.747 28 L CB -0.847 41.199 42.059 -0.022 0.000 0.896 28 L HN 0.345 nan 8.230 nan 0.000 0.432 29 G N -1.094 107.687 108.800 -0.031 0.000 2.421 29 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 29 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 29 G C 1.753 176.628 174.900 -0.042 0.000 1.171 29 G CA 0.715 45.794 45.100 -0.034 0.000 0.775 29 G HN 0.334 nan 8.290 nan 0.000 0.543 30 R N -0.554 119.921 120.500 -0.041 0.000 2.105 30 R HA -0.022 4.319 4.340 0.002 0.000 0.239 30 R C 2.514 178.779 176.300 -0.059 0.000 1.135 30 R CA 1.154 57.218 56.100 -0.061 0.000 0.967 30 R CB -0.489 29.776 30.300 -0.059 0.000 0.861 30 R HN 0.379 nan 8.270 nan 0.000 0.442 31 L N 1.015 122.233 121.223 -0.007 0.000 2.012 31 L HA -0.177 4.165 4.340 0.002 0.000 0.210 31 L C 1.931 178.798 176.870 -0.007 0.000 1.073 31 L CA 1.709 56.582 54.840 0.056 0.000 0.748 31 L CB -0.270 41.833 42.059 0.072 0.000 0.891 31 L HN 0.158 nan 8.230 nan 0.000 0.431 32 L N -1.657 119.548 121.223 -0.031 0.000 2.201 32 L HA -0.167 4.174 4.340 0.002 0.000 0.212 32 L C 2.215 179.038 176.870 -0.079 0.000 1.105 32 L CA 0.650 55.468 54.840 -0.038 0.000 0.775 32 L CB -0.441 41.600 42.059 -0.031 0.000 0.913 32 L HN 0.194 nan 8.230 nan 0.000 0.440 33 V N -1.386 118.466 119.914 -0.104 0.000 2.426 33 V HA -0.119 4.002 4.120 0.002 0.000 0.242 33 V C 2.271 178.235 176.094 -0.217 0.000 1.036 33 V CA 0.879 63.103 62.300 -0.126 0.000 1.044 33 V CB 0.350 32.112 31.823 -0.101 0.000 0.688 33 V HN 0.115 nan 8.190 nan 0.000 0.462 34 V N -1.147 118.565 119.914 -0.337 0.000 2.358 34 V HA -0.145 3.976 4.120 0.002 0.000 0.246 34 V C 0.904 176.458 176.094 -0.900 0.000 1.047 34 V CA 1.461 63.382 62.300 -0.632 0.000 1.035 34 V CB -0.600 30.746 31.823 -0.795 0.000 0.658 34 V HN 0.614 nan 8.190 nan 0.000 0.452 35 Y N 0.053 120.110 120.300 -0.407 0.000 2.836 35 Y HA 0.399 4.950 4.550 0.002 0.000 0.359 35 Y C -1.683 173.707 175.900 -0.850 0.000 1.060 35 Y CA -3.156 54.362 58.100 -0.971 0.000 1.161 35 Y CB 0.028 37.821 38.460 -1.113 0.000 1.225 35 Y HN 0.183 nan 8.280 nan 0.000 0.621 36 P HA -0.227 nan 4.420 nan 0.000 0.218 36 P C 1.216 178.510 177.300 -0.011 0.000 1.146 36 P CA 1.801 64.843 63.100 -0.097 0.000 0.820 36 P CB -0.091 31.631 31.700 0.037 0.000 0.778 37 W N 0.463 121.816 121.300 0.088 0.000 2.525 37 W HA -0.071 4.590 4.660 0.002 0.000 0.259 37 W C 1.615 178.158 176.519 0.040 0.000 1.253 37 W CA 1.395 58.763 57.345 0.038 0.000 1.262 37 W CB -2.473 27.003 29.460 0.026 0.000 1.122 37 W HN -0.037 nan 8.180 nan 0.000 0.607 38 T N -1.406 113.064 114.554 -0.139 0.000 3.051 38 T HA -0.164 4.187 4.350 0.002 0.000 0.269 38 T C 1.467 176.303 174.700 0.227 0.000 1.127 38 T CA 1.400 63.566 62.100 0.109 0.000 1.107 38 T CB -0.542 68.373 68.868 0.078 0.000 0.898 38 T HN 0.479 nan 8.240 nan 0.000 0.517 39 Q N 1.064 120.935 119.800 0.117 0.000 2.437 39 Q HA -0.035 4.306 4.340 0.002 0.000 0.210 39 Q C 2.469 178.457 176.000 -0.019 0.000 0.972 39 Q CA 0.808 56.699 55.803 0.148 0.000 0.903 39 Q CB -0.332 28.456 28.738 0.082 0.000 0.967 39 Q HN 0.754 nan 8.270 nan 0.000 0.486 40 R N 0.078 120.456 120.500 -0.205 0.000 2.200 40 R HA -0.137 4.205 4.340 0.002 0.000 0.234 40 R C 0.779 176.700 176.300 -0.633 0.000 1.127 40 R CA 1.362 57.201 56.100 -0.435 0.000 0.989 40 R CB -0.309 29.634 30.300 -0.596 0.000 0.869 40 R HN 0.226 nan 8.270 nan 0.000 0.459 41 F N -0.508 119.170 119.950 -0.453 0.000 2.749 41 F HA 0.276 4.804 4.527 0.002 0.000 0.300 41 F C 0.297 175.454 175.800 -1.071 0.000 1.103 41 F CA -0.284 57.231 58.000 -0.808 0.000 1.342 41 F CB 0.402 38.748 39.000 -1.091 0.000 1.098 41 F HN -0.136 nan 8.300 nan 0.000 0.586 42 F N 0.047 119.860 119.950 -0.230 0.000 2.831 42 F HA 0.312 4.840 4.527 0.002 0.000 0.355 42 F C 1.339 176.974 175.800 -0.274 0.000 1.341 42 F CA -0.901 56.748 58.000 -0.584 0.000 1.201 42 F CB -0.337 38.146 39.000 -0.863 0.000 1.058 42 F HN -0.131 nan 8.300 nan 0.000 0.514 43 E N 0.137 120.318 120.200 -0.032 0.000 2.106 43 E HA -0.144 4.207 4.350 0.002 0.000 0.192 43 E C 2.151 178.820 176.600 0.116 0.000 0.984 43 E CA 1.545 57.965 56.400 0.032 0.000 0.806 43 E CB -0.208 29.490 29.700 -0.003 0.000 0.750 43 E HN 0.428 nan 8.360 nan 0.000 0.458 44 S N 0.084 115.883 115.700 0.166 0.000 2.603 44 S HA -0.025 4.446 4.470 0.002 0.000 0.229 44 S C 1.546 176.387 174.600 0.401 0.000 0.972 44 S CA 0.119 58.465 58.200 0.242 0.000 0.935 44 S CB -0.328 63.003 63.200 0.219 0.000 0.769 44 S HN 0.002 nan 8.310 nan 0.000 0.536 45 F N 2.471 122.479 119.950 0.097 0.000 2.367 45 F HA 0.401 4.930 4.527 0.002 0.000 0.298 45 F C 2.005 177.835 175.800 0.051 0.000 1.094 45 F CA -0.144 57.903 58.000 0.078 0.000 1.409 45 F CB -0.737 38.317 39.000 0.090 0.000 1.064 45 F HN 0.522 nan 8.300 nan 0.000 0.528 46 G N -0.286 108.657 108.800 0.238 0.000 2.456 46 G HA2 -0.196 3.765 3.960 0.002 0.000 0.204 46 G HA3 -0.196 3.765 3.960 0.002 0.000 0.204 46 G C -1.101 173.864 174.900 0.108 0.000 1.193 46 G CA -0.344 44.837 45.100 0.135 0.000 1.220 46 G HN 0.113 nan 8.290 nan 0.000 0.565 47 D N 1.549 121.998 120.400 0.081 0.000 2.352 47 D HA 0.548 5.189 4.640 0.002 0.000 0.245 47 D C 1.113 177.449 176.300 0.061 0.000 1.224 47 D CA -0.009 54.026 54.000 0.059 0.000 0.879 47 D CB 0.133 40.958 40.800 0.040 0.000 1.057 47 D HN 0.442 nan 8.370 nan 0.000 0.491 48 L N 2.668 123.924 121.223 0.056 0.000 3.267 48 L HA 0.175 4.516 4.340 0.002 0.000 0.289 48 L C 1.634 178.521 176.870 0.028 0.000 1.260 48 L CA -0.248 54.620 54.840 0.047 0.000 1.034 48 L CB 0.368 42.464 42.059 0.062 0.000 1.413 48 L HN 0.206 nan 8.230 nan 0.000 0.594 49 S N -0.078 115.637 115.700 0.025 0.000 2.419 49 S HA -0.064 4.407 4.470 0.002 0.000 0.233 49 S C 1.052 175.657 174.600 0.009 0.000 1.016 49 S CA 1.493 59.704 58.200 0.017 0.000 0.974 49 S CB -0.226 62.984 63.200 0.017 0.000 0.786 49 S HN 0.693 nan 8.310 nan 0.000 0.492 50 T N -2.856 111.701 114.554 0.006 0.000 2.883 50 T HA 0.439 4.790 4.350 0.002 0.000 0.301 50 T C -2.842 171.852 174.700 -0.009 0.000 1.158 50 T CA -1.865 60.232 62.100 -0.004 0.000 1.007 50 T CB 1.733 70.599 68.868 -0.003 0.000 1.186 50 T HN -0.314 nan 8.240 nan 0.000 0.499 51 P HA -0.153 nan 4.420 nan 0.000 0.215 51 P C 1.185 178.472 177.300 -0.020 0.000 1.163 51 P CA 1.537 64.620 63.100 -0.029 0.000 0.894 51 P CB -0.050 31.628 31.700 -0.037 0.000 0.791 52 D N -0.244 120.147 120.400 -0.016 0.000 2.116 52 D HA -0.193 4.448 4.640 0.002 0.000 0.193 52 D C 1.899 178.197 176.300 -0.005 0.000 0.998 52 D CA 1.754 55.747 54.000 -0.012 0.000 0.836 52 D CB -0.805 39.989 40.800 -0.011 0.000 0.951 52 D HN 0.156 nan 8.370 nan 0.000 0.449 53 A N 0.958 123.778 122.820 0.001 0.000 2.015 53 A HA -0.050 4.271 4.320 0.002 0.000 0.219 53 A C 2.584 180.178 177.584 0.016 0.000 1.163 53 A CA 0.856 52.899 52.037 0.010 0.000 0.646 53 A CB -0.483 18.526 19.000 0.015 0.000 0.806 53 A HN 0.153 nan 8.150 nan 0.000 0.448 54 V N -0.148 119.772 119.914 0.009 0.000 2.302 54 V HA -0.205 3.917 4.120 0.002 0.000 0.243 54 V C 2.605 178.704 176.094 0.008 0.000 1.036 54 V CA 1.764 64.072 62.300 0.013 0.000 1.020 54 V CB -0.626 31.196 31.823 -0.002 0.000 0.657 54 V HN 0.477 nan 8.190 nan 0.000 0.453 55 M N 0.786 120.383 119.600 -0.005 0.000 2.202 55 M HA -0.093 4.389 4.480 0.002 0.000 0.262 55 M C 2.193 178.490 176.300 -0.003 0.000 1.063 55 M CA 2.079 57.373 55.300 -0.008 0.000 1.097 55 M CB -1.816 30.774 32.600 -0.017 0.000 1.382 55 M HN 0.448 nan 8.290 nan 0.000 0.413 56 G N 0.023 108.823 108.800 -0.001 0.000 2.494 56 G HA2 -0.120 3.841 3.960 0.002 0.000 0.216 56 G HA3 -0.120 3.841 3.960 0.002 0.000 0.216 56 G C 0.825 175.726 174.900 0.002 0.000 1.140 56 G CA -0.174 44.925 45.100 -0.001 0.000 0.801 56 G HN 0.437 nan 8.290 nan 0.000 0.536 57 N N 1.621 120.328 118.700 0.012 0.000 2.434 57 N HA 0.043 4.784 4.740 0.002 0.000 0.268 57 N C -1.148 174.360 175.510 -0.003 0.000 1.256 57 N CA -1.248 51.811 53.050 0.016 0.000 0.914 57 N CB 1.923 40.442 38.487 0.053 0.000 1.088 57 N HN 0.047 nan 8.380 nan 0.000 0.478 58 P HA -0.073 nan 4.420 nan 0.000 0.222 58 P C 0.820 178.061 177.300 -0.098 0.000 1.153 58 P CA 1.009 64.081 63.100 -0.048 0.000 0.798 58 P CB 0.501 32.174 31.700 -0.045 0.000 0.796 59 K N -0.230 120.069 120.400 -0.170 0.000 2.097 59 K HA -0.024 4.297 4.320 0.002 0.000 0.205 59 K C 2.057 178.434 176.600 -0.372 0.000 1.050 59 K CA 0.825 56.848 56.287 -0.440 0.000 0.938 59 K CB -0.402 31.632 32.500 -0.776 0.000 0.718 59 K HN -0.023 nan 8.250 nan 0.000 0.442 60 V N 1.531 121.420 119.914 -0.041 0.000 2.307 60 V HA -0.238 3.883 4.120 0.002 0.000 0.245 60 V C 1.902 178.039 176.094 0.071 0.000 1.045 60 V CA 1.711 64.100 62.300 0.147 0.000 1.024 60 V CB -0.232 31.663 31.823 0.120 0.000 0.651 60 V HN 0.271 nan 8.190 nan 0.000 0.449 61 K N 0.355 120.764 120.400 0.016 0.000 2.057 61 K HA -0.090 4.231 4.320 0.002 0.000 0.207 61 K C 2.188 178.794 176.600 0.009 0.000 1.049 61 K CA 1.542 57.833 56.287 0.006 0.000 0.931 61 K CB -0.421 32.074 32.500 -0.008 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 0.309 123.128 122.820 -0.003 0.000 2.016 62 A HA -0.151 4.170 4.320 0.002 0.000 0.217 62 A C 1.884 179.507 177.584 0.065 0.000 1.162 62 A CA 1.392 53.434 52.037 0.007 0.000 0.662 62 A CB -0.543 18.441 19.000 -0.027 0.000 0.812 62 A HN 0.334 nan 8.150 nan 0.000 0.450 63 H N -0.256 118.818 119.070 0.007 0.000 2.395 63 H HA 0.046 4.603 4.556 0.002 0.000 0.299 63 H C 2.144 177.527 175.328 0.091 0.000 1.070 63 H CA 1.576 57.687 56.048 0.105 0.000 1.356 63 H CB -0.441 29.485 29.762 0.273 0.000 1.401 63 H HN 0.326 nan 8.280 nan 0.000 0.524 64 G N 0.508 109.323 108.800 0.025 0.000 2.422 64 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 64 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 64 G C 1.717 176.595 174.900 -0.037 0.000 1.146 64 G CA 0.666 45.747 45.100 -0.033 0.000 0.769 64 G HN 0.365 nan 8.290 nan 0.000 0.547 65 K N 0.519 120.911 120.400 -0.014 0.000 2.097 65 K HA -0.031 4.290 4.320 0.002 0.000 0.205 65 K C 2.396 179.008 176.600 0.018 0.000 1.050 65 K CA 1.282 57.572 56.287 0.005 0.000 0.938 65 K CB -0.145 32.361 32.500 0.009 0.000 0.718 65 K HN 0.312 nan 8.250 nan 0.000 0.442 66 K N 0.328 120.723 120.400 -0.009 0.000 2.025 66 K HA -0.075 4.246 4.320 0.002 0.000 0.207 66 K C 1.966 178.567 176.600 0.003 0.000 1.049 66 K CA 0.975 57.264 56.287 0.004 0.000 0.933 66 K CB 0.081 32.584 32.500 0.005 0.000 0.714 66 K HN -0.081 nan 8.250 nan 0.000 0.438 67 V N 1.539 121.396 119.914 -0.094 0.000 2.261 67 V HA -0.250 3.871 4.120 0.002 0.000 0.246 67 V C 2.301 178.456 176.094 0.101 0.000 1.047 67 V CA 1.446 63.728 62.300 -0.030 0.000 1.015 67 V CB -0.339 31.403 31.823 -0.136 0.000 0.642 67 V HN 0.414 nan 8.190 nan 0.000 0.446 68 L N 0.265 121.548 121.223 0.100 0.000 2.201 68 L HA -0.082 4.260 4.340 0.002 0.000 0.212 68 L C 2.440 179.509 176.870 0.332 0.000 1.105 68 L CA 1.889 56.860 54.840 0.219 0.000 0.775 68 L CB -1.472 40.665 42.059 0.131 0.000 0.913 68 L HN 0.495 nan 8.230 nan 0.000 0.440 69 G N -0.385 108.544 108.800 0.214 0.000 2.453 69 G HA2 -0.277 3.684 3.960 0.002 0.000 0.215 69 G HA3 -0.277 3.684 3.960 0.002 0.000 0.215 69 G C 1.741 176.784 174.900 0.239 0.000 1.201 69 G CA 0.889 46.111 45.100 0.204 0.000 0.784 69 G HN 0.473 nan 8.290 nan 0.000 0.545 70 A N 0.250 123.203 122.820 0.223 0.000 1.940 70 A HA -0.011 4.310 4.320 0.002 0.000 0.219 70 A C 2.208 180.005 177.584 0.354 0.000 1.176 70 A CA 1.811 53.998 52.037 0.250 0.000 0.631 70 A CB -0.587 18.569 19.000 0.260 0.000 0.814 70 A HN 0.467 nan 8.150 nan 0.000 0.446 71 F N 0.588 120.663 119.950 0.210 0.000 2.075 71 F HA -0.127 4.401 4.527 0.002 0.000 0.297 71 F C 2.662 178.548 175.800 0.144 0.000 1.113 71 F CA 1.824 59.933 58.000 0.181 0.000 1.218 71 F CB -0.618 38.441 39.000 0.097 0.000 0.984 71 F HN 0.208 nan 8.300 nan 0.000 0.472 72 S N 0.242 116.211 115.700 0.447 0.000 2.368 72 S HA -0.260 4.211 4.470 0.002 0.000 0.226 72 S C 1.728 176.402 174.600 0.123 0.000 1.044 72 S CA 2.020 60.453 58.200 0.389 0.000 1.062 72 S CB -0.652 62.925 63.200 0.628 0.000 0.931 72 S HN 0.527 nan 8.310 nan 0.000 0.440 73 D N 0.338 120.814 120.400 0.126 0.000 2.178 73 D HA -0.018 4.623 4.640 0.002 0.000 0.201 73 D C 2.001 178.310 176.300 0.015 0.000 0.980 73 D CA 1.141 55.183 54.000 0.069 0.000 0.842 73 D CB -0.940 39.892 40.800 0.053 0.000 0.948 73 D HN 0.532 nan 8.370 nan 0.000 0.472 74 G N 0.495 109.243 108.800 -0.087 0.000 2.471 74 G HA2 -0.154 3.807 3.960 0.002 0.000 0.219 74 G HA3 -0.154 3.807 3.960 0.002 0.000 0.219 74 G C 1.577 176.388 174.900 -0.148 0.000 1.125 74 G CA 0.003 44.997 45.100 -0.176 0.000 0.775 74 G HN 0.275 nan 8.290 nan 0.000 0.548 75 L N 0.435 121.496 121.223 -0.269 0.000 2.549 75 L HA 0.065 4.406 4.340 0.002 0.000 0.229 75 L C 2.878 179.629 176.870 -0.199 0.000 1.158 75 L CA 0.565 55.204 54.840 -0.335 0.000 0.842 75 L CB -0.079 41.663 42.059 -0.528 0.000 0.952 75 L HN 0.329 nan 8.230 nan 0.000 0.452 76 A N -1.506 121.240 122.820 -0.124 0.000 2.195 76 A HA 0.007 4.328 4.320 0.002 0.000 0.210 76 A C 0.573 177.855 177.584 -0.503 0.000 1.165 76 A CA 0.244 52.127 52.037 -0.257 0.000 0.806 76 A CB -0.320 18.524 19.000 -0.261 0.000 0.847 76 A HN 0.482 nan 8.150 nan 0.000 0.482 77 H N -1.409 117.558 119.070 -0.172 0.000 2.676 77 H HA 0.310 4.867 4.556 0.002 0.000 0.238 77 H C 0.633 175.869 175.328 -0.152 0.000 1.276 77 H CA -0.620 55.331 56.048 -0.162 0.000 0.983 77 H CB 0.142 29.785 29.762 -0.198 0.000 2.000 77 H HN 0.167 nan 8.280 nan 0.000 0.584 78 L N 0.681 121.856 121.223 -0.080 0.000 2.349 78 L HA -0.123 4.219 4.340 0.002 0.000 0.220 78 L C 0.816 177.645 176.870 -0.069 0.000 1.130 78 L CA 1.589 56.370 54.840 -0.099 0.000 0.791 78 L CB -0.038 41.934 42.059 -0.144 0.000 0.918 78 L HN 0.416 nan 8.230 nan 0.000 0.444 79 D N -1.698 118.669 120.400 -0.055 0.000 2.349 79 D HA 0.064 4.705 4.640 0.002 0.000 0.214 79 D C 0.290 176.572 176.300 -0.031 0.000 1.063 79 D CA 0.255 54.229 54.000 -0.043 0.000 0.847 79 D CB 0.176 40.947 40.800 -0.048 0.000 0.933 79 D HN 0.235 nan 8.370 nan 0.000 0.513 80 N N 0.415 119.102 118.700 -0.022 0.000 2.725 80 N HA 0.063 4.804 4.740 0.002 0.000 0.225 80 N C 0.567 176.051 175.510 -0.044 0.000 1.465 80 N CA -0.004 53.027 53.050 -0.031 0.000 0.830 80 N CB -0.112 38.360 38.487 -0.025 0.000 1.460 80 N HN -0.165 nan 8.380 nan 0.000 0.538 81 L N 0.083 121.295 121.223 -0.018 0.000 2.141 81 L HA -0.023 4.318 4.340 0.002 0.000 0.209 81 L C 2.120 179.035 176.870 0.076 0.000 1.094 81 L CA 0.899 55.772 54.840 0.055 0.000 0.763 81 L CB -0.133 41.999 42.059 0.121 0.000 0.908 81 L HN 0.274 nan 8.230 nan 0.000 0.437 82 K N 0.463 120.858 120.400 -0.008 0.000 2.009 82 K HA -0.148 4.174 4.320 0.002 0.000 0.210 82 K C 2.053 178.633 176.600 -0.033 0.000 1.049 82 K CA 1.694 57.943 56.287 -0.064 0.000 0.929 82 K CB -0.625 31.733 32.500 -0.237 0.000 0.714 82 K HN 0.325 nan 8.250 nan 0.000 0.440 83 G N -1.133 107.625 108.800 -0.070 0.000 2.421 83 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 83 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 83 G C 1.380 176.191 174.900 -0.150 0.000 1.143 83 G CA 1.187 46.243 45.100 -0.072 0.000 0.784 83 G HN 0.299 nan 8.290 nan 0.000 0.541 84 T N 0.890 115.282 114.554 -0.270 0.000 2.821 84 T HA -0.036 4.316 4.350 0.002 0.000 0.267 84 T C 1.494 175.840 174.700 -0.589 0.000 1.046 84 T CA 0.741 62.499 62.100 -0.571 0.000 1.139 84 T CB -0.238 68.094 68.868 -0.894 0.000 0.871 84 T HN 0.244 nan 8.240 nan 0.000 0.454 85 F N 0.689 120.576 119.950 -0.105 0.000 2.664 85 F HA 0.561 5.090 4.527 0.002 0.000 0.303 85 F C 2.005 177.801 175.800 -0.007 0.000 1.092 85 F CA -0.901 57.057 58.000 -0.070 0.000 1.305 85 F CB -0.618 38.321 39.000 -0.102 0.000 1.054 85 F HN 0.075 nan 8.300 nan 0.000 0.565 86 A N 0.163 123.061 122.820 0.131 0.000 1.873 86 A HA -0.228 4.093 4.320 0.002 0.000 0.218 86 A C 2.327 179.980 177.584 0.115 0.000 1.193 86 A CA 2.699 54.823 52.037 0.144 0.000 0.629 86 A CB -1.180 17.882 19.000 0.104 0.000 0.826 86 A HN 0.315 nan 8.150 nan 0.000 0.447 87 T N -0.249 114.351 114.554 0.076 0.000 2.821 87 T HA -0.083 4.268 4.350 0.002 0.000 0.267 87 T C 1.759 176.521 174.700 0.104 0.000 1.046 87 T CA 1.368 63.507 62.100 0.064 0.000 1.139 87 T CB -0.270 68.618 68.868 0.033 0.000 0.871 87 T HN 0.200 nan 8.240 nan 0.000 0.454 88 L N 1.088 122.406 121.223 0.158 0.000 2.141 88 L HA 0.089 4.430 4.340 0.002 0.000 0.209 88 L C 2.645 179.698 176.870 0.304 0.000 1.094 88 L CA 1.295 56.288 54.840 0.255 0.000 0.763 88 L CB -1.090 41.149 42.059 0.301 0.000 0.908 88 L HN 0.186 nan 8.230 nan 0.000 0.437 89 S N -0.829 114.997 115.700 0.210 0.000 2.355 89 S HA -0.181 4.290 4.470 0.002 0.000 0.222 89 S C 1.841 176.510 174.600 0.114 0.000 1.031 89 S CA 1.406 59.734 58.200 0.213 0.000 0.993 89 S CB -0.096 63.241 63.200 0.228 0.000 0.859 89 S HN 0.570 nan 8.310 nan 0.000 0.453 90 E N 0.448 120.688 120.200 0.067 0.000 2.077 90 E HA -0.151 4.201 4.350 0.002 0.000 0.193 90 E C 2.134 178.705 176.600 -0.047 0.000 0.989 90 E CA 1.249 57.643 56.400 -0.010 0.000 0.800 90 E CB -0.340 29.366 29.700 0.009 0.000 0.746 90 E HN 0.422 nan 8.360 nan 0.000 0.452 91 L N 0.851 122.079 121.223 0.007 0.000 2.012 91 L HA -0.208 4.133 4.340 0.002 0.000 0.210 91 L C 2.062 178.858 176.870 -0.125 0.000 1.073 91 L CA 2.030 56.839 54.840 -0.052 0.000 0.748 91 L CB -0.446 41.600 42.059 -0.023 0.000 0.891 91 L HN 0.078 nan 8.230 nan 0.000 0.431 92 H N -2.086 116.971 119.070 -0.022 0.000 2.421 92 H HA -0.179 4.378 4.556 0.002 0.000 0.298 92 H C 2.344 177.598 175.328 -0.124 0.000 1.087 92 H CA 1.858 57.940 56.048 0.057 0.000 1.330 92 H CB -0.435 29.553 29.762 0.375 0.000 1.388 92 H HN 0.570 nan 8.280 nan 0.000 0.526 93 C N 0.317 119.384 119.300 -0.388 0.000 2.675 93 C HA -0.090 4.371 4.460 0.002 0.000 0.285 93 C C 2.264 176.988 174.990 -0.442 0.000 1.282 93 C CA 1.028 59.584 59.018 -0.770 0.000 1.708 93 C CB -0.471 26.587 27.740 -1.137 0.000 2.134 93 C HN 0.560 nan 8.230 nan 0.000 0.494 94 D N 0.122 120.327 120.400 -0.325 0.000 2.183 94 D HA -0.043 4.598 4.640 0.002 0.000 0.203 94 D C 2.039 178.136 176.300 -0.338 0.000 0.969 94 D CA 1.249 55.116 54.000 -0.220 0.000 0.842 94 D CB -0.159 40.612 40.800 -0.048 0.000 0.957 94 D HN 0.472 nan 8.370 nan 0.000 0.484 95 K N -0.629 119.552 120.400 -0.365 0.000 2.325 95 K HA 0.290 4.612 4.320 0.002 0.000 0.203 95 K C 1.987 178.358 176.600 -0.381 0.000 1.128 95 K CA 0.098 56.204 56.287 -0.302 0.000 0.931 95 K CB 0.199 32.607 32.500 -0.154 0.000 1.125 95 K HN -0.027 nan 8.250 nan 0.000 0.487 96 L N 0.238 121.254 121.223 -0.346 0.000 2.375 96 L HA 0.086 4.427 4.340 0.002 0.000 0.215 96 L C -0.262 176.556 176.870 -0.087 0.000 1.108 96 L CA 0.191 54.911 54.840 -0.201 0.000 0.830 96 L CB -0.425 41.505 42.059 -0.215 0.000 0.959 96 L HN 0.420 nan 8.230 nan 0.000 0.457 97 H N -0.488 118.608 119.070 0.044 0.000 2.756 97 H HA -0.102 4.455 4.556 0.002 0.000 0.315 97 H C -0.375 175.060 175.328 0.178 0.000 1.210 97 H CA 0.161 56.273 56.048 0.106 0.000 1.150 97 H CB -2.040 27.784 29.762 0.103 0.000 1.463 97 H HN 0.057 nan 8.280 nan 0.000 0.427 98 V N 1.344 121.348 119.914 0.149 0.000 2.406 98 V HA 0.055 4.177 4.120 0.002 0.000 0.272 98 V C 0.999 177.074 176.094 -0.032 0.000 1.043 98 V CA -0.600 61.621 62.300 -0.131 0.000 0.915 98 V CB 1.829 33.481 31.823 -0.285 0.000 0.988 98 V HN 0.296 nan 8.190 nan 0.000 0.466 99 D N 7.272 127.651 120.400 -0.034 0.000 2.417 99 D HA 0.116 4.757 4.640 0.002 0.000 0.250 99 D C -1.541 174.468 176.300 -0.485 0.000 1.166 99 D CA -1.785 52.141 54.000 -0.124 0.000 0.881 99 D CB 1.792 42.603 40.800 0.018 0.000 1.164 99 D HN 0.223 nan 8.370 nan 0.000 0.467 100 P HA -0.148 nan 4.420 nan 0.000 0.222 100 P C 0.901 177.910 177.300 -0.485 0.000 1.142 100 P CA 0.810 63.459 63.100 -0.751 0.000 0.788 100 P CB 0.270 31.668 31.700 -0.503 0.000 0.767 101 E N 0.312 120.329 120.200 -0.305 0.000 2.204 101 E HA -0.197 4.154 4.350 0.002 0.000 0.195 101 E C 1.538 178.035 176.600 -0.171 0.000 0.990 101 E CA 1.478 57.782 56.400 -0.160 0.000 0.821 101 E CB -1.101 28.555 29.700 -0.074 0.000 0.750 101 E HN 0.270 nan 8.360 nan 0.000 0.477 102 N N -1.046 117.481 118.700 -0.288 0.000 2.149 102 N HA -0.139 4.602 4.740 0.002 0.000 0.188 102 N C 1.139 176.554 175.510 -0.157 0.000 1.019 102 N CA 1.255 54.162 53.050 -0.238 0.000 0.857 102 N CB -0.200 38.087 38.487 -0.333 0.000 0.997 102 N HN 0.147 nan 8.380 nan 0.000 0.426 103 F N 0.996 120.893 119.950 -0.088 0.000 2.171 103 F HA -0.034 4.494 4.527 0.002 0.000 0.300 103 F C 2.216 177.970 175.800 -0.076 0.000 1.090 103 F CA 0.850 58.788 58.000 -0.103 0.000 1.293 103 F CB -0.550 38.360 39.000 -0.150 0.000 1.013 103 F HN -0.057 nan 8.300 nan 0.000 0.486 104 R N 0.023 120.568 120.500 0.075 0.000 2.073 104 R HA -0.038 4.303 4.340 0.002 0.000 0.229 104 R C 2.271 178.560 176.300 -0.019 0.000 1.120 104 R CA 0.919 57.034 56.100 0.026 0.000 0.967 104 R CB -0.590 29.709 30.300 -0.001 0.000 0.862 104 R HN 0.260 nan 8.270 nan 0.000 0.436 105 L N 0.324 121.494 121.223 -0.088 0.000 2.017 105 L HA -0.200 4.141 4.340 0.002 0.000 0.208 105 L C 2.345 179.179 176.870 -0.061 0.000 1.073 105 L CA 0.903 55.625 54.840 -0.198 0.000 0.745 105 L CB -0.515 41.309 42.059 -0.392 0.000 0.894 105 L HN 0.207 nan 8.230 nan 0.000 0.432 106 L N 0.382 121.602 121.223 -0.004 0.000 2.017 106 L HA -0.098 4.244 4.340 0.002 0.000 0.208 106 L C 2.393 179.273 176.870 0.018 0.000 1.073 106 L CA 2.146 57.004 54.840 0.030 0.000 0.745 106 L CB -1.101 40.996 42.059 0.062 0.000 0.894 106 L HN 0.154 nan 8.230 nan 0.000 0.432 107 G N -0.596 108.222 108.800 0.031 0.000 2.476 107 G HA2 -0.369 3.592 3.960 0.002 0.000 0.218 107 G HA3 -0.369 3.592 3.960 0.002 0.000 0.218 107 G C 1.472 176.407 174.900 0.059 0.000 1.164 107 G CA 1.054 46.180 45.100 0.043 0.000 0.768 107 G HN 0.468 nan 8.290 nan 0.000 0.560 108 N N 0.127 118.864 118.700 0.061 0.000 2.188 108 N HA -0.070 4.672 4.740 0.002 0.000 0.184 108 N C 2.369 177.931 175.510 0.086 0.000 1.018 108 N CA 0.977 54.078 53.050 0.085 0.000 0.858 108 N CB -0.498 38.038 38.487 0.082 0.000 0.989 108 N HN 0.197 nan 8.380 nan 0.000 0.426 109 V N 1.482 121.445 119.914 0.083 0.000 2.295 109 V HA -0.196 3.925 4.120 0.002 0.000 0.246 109 V C 2.391 178.497 176.094 0.019 0.000 1.049 109 V CA 1.094 63.436 62.300 0.071 0.000 1.024 109 V CB -0.579 31.298 31.823 0.090 0.000 0.648 109 V HN 0.206 nan 8.190 nan 0.000 0.447 110 L N 0.244 121.465 121.223 -0.004 0.000 1.990 110 L HA -0.178 4.163 4.340 0.002 0.000 0.213 110 L C 2.391 179.237 176.870 -0.040 0.000 1.072 110 L CA 2.065 56.876 54.840 -0.048 0.000 0.755 110 L CB -0.724 41.266 42.059 -0.115 0.000 0.889 110 L HN 0.157 nan 8.230 nan 0.000 0.432 111 V N -1.185 118.744 119.914 0.024 0.000 2.392 111 V HA -0.372 3.749 4.120 0.002 0.000 0.249 111 V C 2.639 178.698 176.094 -0.057 0.000 1.059 111 V CA 1.905 64.233 62.300 0.045 0.000 1.051 111 V CB -0.949 31.000 31.823 0.211 0.000 0.658 111 V HN 0.664 nan 8.190 nan 0.000 0.455 112 C N -0.960 118.340 119.300 -0.000 0.000 2.457 112 C HA -0.055 4.406 4.460 0.002 0.000 0.278 112 C C 2.739 177.714 174.990 -0.025 0.000 1.309 112 C CA 0.582 59.599 59.018 -0.002 0.000 1.735 112 C CB -0.685 27.065 27.740 0.016 0.000 1.992 112 C HN 0.444 nan 8.230 nan 0.000 0.493 113 V N 1.036 120.936 119.914 -0.024 0.000 2.358 113 V HA -0.197 3.924 4.120 0.002 0.000 0.246 113 V C 2.321 178.445 176.094 0.051 0.000 1.047 113 V CA 1.772 64.109 62.300 0.063 0.000 1.035 113 V CB -0.561 31.277 31.823 0.024 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.052 121.156 121.223 -0.198 0.000 2.046 114 L HA -0.156 4.185 4.340 0.002 0.000 0.208 114 L C 2.718 179.305 176.870 -0.472 0.000 1.077 114 L CA 1.583 56.208 54.840 -0.358 0.000 0.747 114 L CB -0.809 40.830 42.059 -0.699 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.683 121.740 122.820 -0.662 0.000 1.902 115 A HA -0.286 4.035 4.320 0.002 0.000 0.217 115 A C 2.137 179.725 177.584 0.007 0.000 1.181 115 A CA 1.816 53.683 52.037 -0.282 0.000 0.623 115 A CB -0.796 18.196 19.000 -0.012 0.000 0.818 115 A HN 0.479 nan 8.150 nan 0.000 0.443 116 H N -0.526 118.495 119.070 -0.081 0.000 2.319 116 H HA -0.180 4.378 4.556 0.002 0.000 0.297 116 H C 2.013 177.250 175.328 -0.152 0.000 1.097 116 H CA 2.371 58.369 56.048 -0.084 0.000 1.285 116 H CB -0.386 29.331 29.762 -0.076 0.000 1.368 116 H HN 0.657 nan 8.280 nan 0.000 0.495 117 H N -1.680 117.213 119.070 -0.295 0.000 2.333 117 H HA -0.079 4.478 4.556 0.002 0.000 0.302 117 H C 1.556 176.568 175.328 -0.526 0.000 1.075 117 H CA 1.544 57.300 56.048 -0.487 0.000 1.348 117 H CB -0.130 29.279 29.762 -0.589 0.000 1.393 117 H HN 0.378 nan 8.280 nan 0.000 0.509 118 F N 0.282 120.220 119.950 -0.020 0.000 2.749 118 F HA 0.161 4.689 4.527 0.002 0.000 0.300 118 F C 2.010 177.834 175.800 0.041 0.000 1.103 118 F CA 0.393 58.402 58.000 0.015 0.000 1.342 118 F CB -0.010 39.024 39.000 0.057 0.000 1.098 118 F HN 0.221 nan 8.300 nan 0.000 0.586 119 G N 1.515 110.401 108.800 0.144 0.000 2.700 119 G HA2 -0.453 3.508 3.960 0.002 0.000 0.350 119 G HA3 -0.453 3.508 3.960 0.002 0.000 0.350 119 G C 1.651 176.662 174.900 0.186 0.000 1.250 119 G CA 1.035 46.208 45.100 0.121 0.000 0.978 119 G HN 0.206 nan 8.290 nan 0.000 0.551 120 K N 0.435 120.915 120.400 0.133 0.000 2.071 120 K HA -0.239 4.083 4.320 0.002 0.000 0.217 120 K C 2.348 179.035 176.600 0.146 0.000 1.054 120 K CA 2.210 58.568 56.287 0.117 0.000 0.937 120 K CB -0.599 31.953 32.500 0.086 0.000 0.719 120 K HN 0.711 nan 8.250 nan 0.000 0.454 121 E N -0.357 119.957 120.200 0.189 0.000 2.209 121 E HA -0.146 4.205 4.350 0.002 0.000 0.196 121 E C 0.251 176.971 176.600 0.198 0.000 0.993 121 E CA 0.427 56.939 56.400 0.186 0.000 0.819 121 E CB -0.067 29.780 29.700 0.245 0.000 0.745 121 E HN 0.114 nan 8.360 nan 0.000 0.477 122 F N 1.985 121.987 119.950 0.087 0.000 2.605 122 F HA 0.091 4.619 4.527 0.002 0.000 0.352 122 F C 0.264 176.098 175.800 0.057 0.000 1.236 122 F CA -0.395 57.638 58.000 0.055 0.000 1.267 122 F CB -0.343 38.710 39.000 0.088 0.000 1.632 122 F HN -0.214 nan 8.300 nan 0.000 0.639 123 T N 1.980 116.463 114.554 -0.119 0.000 2.828 123 T HA 0.248 4.599 4.350 0.002 0.000 0.290 123 T C -1.597 172.976 174.700 -0.212 0.000 1.019 123 T CA -1.595 60.441 62.100 -0.106 0.000 1.031 123 T CB 1.348 70.184 68.868 -0.053 0.000 1.001 123 T HN 0.173 nan 8.240 nan 0.000 0.531 124 P HA -0.068 nan 4.420 nan 0.000 0.216 124 P C -1.455 175.773 177.300 -0.120 0.000 1.157 124 P CA 1.520 64.561 63.100 -0.099 0.000 0.880 124 P CB -1.231 30.446 31.700 -0.039 0.000 0.791 125 P HA -0.073 nan 4.420 nan 0.000 0.219 125 P C 1.590 178.825 177.300 -0.107 0.000 1.150 125 P CA 0.997 64.048 63.100 -0.081 0.000 0.814 125 P CB -0.445 31.221 31.700 -0.056 0.000 0.787 126 V N 0.091 119.902 119.914 -0.171 0.000 2.453 126 V HA -0.220 3.901 4.120 0.002 0.000 0.247 126 V C 2.788 178.727 176.094 -0.260 0.000 1.048 126 V CA 1.706 63.904 62.300 -0.170 0.000 1.049 126 V CB -1.274 30.439 31.823 -0.182 0.000 0.672 126 V HN 0.167 nan 8.190 nan 0.000 0.457 127 Q N 0.454 119.914 119.800 -0.567 0.000 2.096 127 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 127 Q C 2.258 178.231 176.000 -0.044 0.000 0.982 127 Q CA 2.173 57.704 55.803 -0.453 0.000 0.850 127 Q CB -0.311 28.208 28.738 -0.365 0.000 0.901 127 Q HN 0.600 nan 8.270 nan 0.000 0.422 128 A N 0.884 123.670 122.820 -0.057 0.000 1.908 128 A HA -0.182 4.140 4.320 0.002 0.000 0.218 128 A C 2.305 179.891 177.584 0.004 0.000 1.181 128 A CA 1.968 54.000 52.037 -0.009 0.000 0.627 128 A CB -1.082 17.902 19.000 -0.027 0.000 0.818 128 A HN 0.601 nan 8.150 nan 0.000 0.445 129 A N -1.953 120.857 122.820 -0.016 0.000 1.930 129 A HA -0.038 4.283 4.320 0.002 0.000 0.217 129 A C 2.083 179.623 177.584 -0.073 0.000 1.175 129 A CA 1.461 53.458 52.037 -0.067 0.000 0.627 129 A CB -0.712 18.223 19.000 -0.108 0.000 0.815 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.124 120.443 120.300 0.032 0.000 2.314 130 Y HA -0.160 4.391 4.550 0.002 0.000 0.293 130 Y C 2.789 178.759 175.900 0.116 0.000 1.129 130 Y CA 1.569 59.742 58.100 0.121 0.000 1.201 130 Y CB 0.028 38.653 38.460 0.274 0.000 0.999 130 Y HN 0.313 nan 8.280 nan 0.000 0.541 131 Q N 0.480 120.408 119.800 0.214 0.000 2.124 131 Q HA -0.189 4.153 4.340 0.002 0.000 0.202 131 Q C 1.955 178.010 176.000 0.091 0.000 0.977 131 Q CA 1.333 57.226 55.803 0.150 0.000 0.850 131 Q CB -0.240 28.565 28.738 0.111 0.000 0.901 131 Q HN 0.520 nan 8.270 nan 0.000 0.429 132 K N 0.012 120.440 120.400 0.046 0.000 2.097 132 K HA -0.065 4.256 4.320 0.002 0.000 0.205 132 K C 2.209 178.805 176.600 -0.006 0.000 1.050 132 K CA 1.036 57.328 56.287 0.009 0.000 0.938 132 K CB 0.026 32.510 32.500 -0.026 0.000 0.718 132 K HN -0.001 nan 8.250 nan 0.000 0.442 133 V N 1.499 121.398 119.914 -0.026 0.000 2.270 133 V HA -0.219 3.903 4.120 0.002 0.000 0.245 133 V C 2.446 178.567 176.094 0.044 0.000 1.043 133 V CA 1.825 64.093 62.300 -0.053 0.000 1.014 133 V CB -0.538 31.188 31.823 -0.162 0.000 0.645 133 V HN 0.214 nan 8.190 nan 0.000 0.447 134 V N -0.281 119.723 119.914 0.151 0.000 2.332 134 V HA -0.202 3.920 4.120 0.002 0.000 0.248 134 V C 2.467 178.617 176.094 0.093 0.000 1.055 134 V CA 2.100 64.513 62.300 0.189 0.000 1.038 134 V CB -1.499 30.440 31.823 0.194 0.000 0.651 134 V HN 0.391 nan 8.190 nan 0.000 0.450 135 A N 1.381 124.241 122.820 0.067 0.000 1.873 135 A HA 0.087 4.408 4.320 0.002 0.000 0.215 135 A C 2.454 180.046 177.584 0.013 0.000 1.186 135 A CA 1.966 54.026 52.037 0.040 0.000 0.616 135 A CB -1.598 17.426 19.000 0.039 0.000 0.823 135 A HN 0.726 nan 8.150 nan 0.000 0.442 136 G N -0.415 108.386 108.800 0.001 0.000 2.446 136 G HA2 -0.176 3.786 3.960 0.002 0.000 0.217 136 G HA3 -0.176 3.786 3.960 0.002 0.000 0.217 136 G C 1.523 176.394 174.900 -0.049 0.000 1.168 136 G CA 1.396 46.484 45.100 -0.020 0.000 0.771 136 G HN 0.329 nan 8.290 nan 0.000 0.551 137 V N 1.510 121.379 119.914 -0.074 0.000 2.343 137 V HA -0.122 3.999 4.120 0.002 0.000 0.247 137 V C 3.329 179.263 176.094 -0.266 0.000 1.051 137 V CA 2.010 64.184 62.300 -0.210 0.000 1.036 137 V CB -0.871 30.831 31.823 -0.202 0.000 0.654 137 V HN 0.496 nan 8.190 nan 0.000 0.451 138 A N 0.069 122.817 122.820 -0.120 0.000 1.902 138 A HA -0.257 4.064 4.320 0.002 0.000 0.217 138 A C 2.132 179.688 177.584 -0.047 0.000 1.181 138 A CA 2.108 54.107 52.037 -0.063 0.000 0.623 138 A CB -0.755 18.281 19.000 0.059 0.000 0.818 138 A HN 0.632 nan 8.150 nan 0.000 0.443 139 N N 0.072 118.757 118.700 -0.024 0.000 2.069 139 N HA -0.166 4.575 4.740 0.002 0.000 0.191 139 N C 2.046 177.572 175.510 0.026 0.000 1.031 139 N CA 1.389 54.446 53.050 0.013 0.000 0.852 139 N CB -0.264 38.231 38.487 0.014 0.000 1.018 139 N HN 0.491 nan 8.380 nan 0.000 0.423 140 A N 1.584 124.391 122.820 -0.022 0.000 1.902 140 A HA -0.080 4.241 4.320 0.002 0.000 0.217 140 A C 2.283 179.886 177.584 0.032 0.000 1.181 140 A CA 0.947 53.001 52.037 0.029 0.000 0.623 140 A CB -0.752 18.296 19.000 0.081 0.000 0.818 140 A HN 0.203 nan 8.150 nan 0.000 0.443 141 L N -1.069 120.030 121.223 -0.206 0.000 2.201 141 L HA -0.146 4.195 4.340 0.002 0.000 0.212 141 L C 2.789 179.689 176.870 0.051 0.000 1.105 141 L CA 0.894 55.541 54.840 -0.323 0.000 0.775 141 L CB -0.219 41.193 42.059 -1.080 0.000 0.913 141 L HN 0.461 nan 8.230 nan 0.000 0.440 142 A N -1.901 120.984 122.820 0.108 0.000 2.132 142 A HA -0.158 4.163 4.320 0.002 0.000 0.213 142 A C 2.115 179.867 177.584 0.279 0.000 1.154 142 A CA 0.326 52.443 52.037 0.133 0.000 0.753 142 A CB -0.696 18.304 19.000 -0.002 0.000 0.826 142 A HN 0.492 nan 8.150 nan 0.000 0.469 143 H N 0.773 119.946 119.070 0.171 0.000 2.353 143 H HA -0.107 4.450 4.556 0.002 0.000 0.298 143 H C 0.607 176.056 175.328 0.202 0.000 1.103 143 H CA 1.743 57.882 56.048 0.152 0.000 1.293 143 H CB 0.126 29.947 29.762 0.099 0.000 1.372 143 H HN 0.230 nan 8.280 nan 0.000 0.501 144 K N 0.662 121.080 120.400 0.031 0.000 2.458 144 K HA 0.003 4.325 4.320 0.002 0.000 0.194 144 K C -0.367 176.324 176.600 0.152 0.000 1.024 144 K CA -0.202 56.064 56.287 -0.036 0.000 1.108 144 K CB -0.289 32.215 32.500 0.008 0.000 0.846 144 K HN 0.253 nan 8.250 nan 0.000 0.518 145 Y N 1.843 122.190 120.300 0.078 0.000 2.497 145 Y HA 0.003 4.555 4.550 0.002 0.000 0.334 145 Y C 1.128 177.097 175.900 0.115 0.000 1.199 145 Y CA 0.197 58.349 58.100 0.088 0.000 1.425 145 Y CB 0.389 38.883 38.460 0.057 0.000 1.291 145 Y HN 0.290 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 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