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 1j7s_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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 H N 2.752 121.798 119.070 -0.040 0.000 2.864 2 H HA 0.581 5.138 4.556 0.002 0.000 0.281 2 H C -2.015 173.287 175.328 -0.043 0.000 1.093 2 H CA 0.154 56.179 56.048 -0.038 0.000 1.453 2 H CB 0.468 30.212 29.762 -0.029 0.000 1.462 2 H HN 0.492 nan 8.280 nan 0.000 0.480 3 L N 4.542 125.447 121.223 -0.530 0.000 2.346 3 L HA 0.209 4.551 4.340 0.003 0.000 0.274 3 L C 0.844 177.349 176.870 -0.608 0.000 1.007 3 L CA -0.885 53.672 54.840 -0.472 0.000 0.818 3 L CB 2.154 44.055 42.059 -0.263 0.000 1.284 3 L HN 0.661 nan 8.230 nan 0.000 0.424 4 T N -1.144 113.150 114.554 -0.434 0.000 2.766 4 T HA 0.173 4.524 4.350 0.003 0.000 0.295 4 T C -2.004 172.599 174.700 -0.162 0.000 1.024 4 T CA -1.334 60.618 62.100 -0.247 0.000 1.018 4 T CB 0.682 69.489 68.868 -0.102 0.000 1.002 4 T HN 0.361 nan 8.240 nan 0.000 0.532 5 P HA -0.051 nan 4.420 nan 0.000 0.218 5 P C 1.142 178.402 177.300 -0.066 0.000 1.148 5 P CA 0.946 64.005 63.100 -0.069 0.000 0.822 5 P CB 0.022 31.699 31.700 -0.038 0.000 0.784 6 E N -0.073 120.091 120.200 -0.059 0.000 2.072 6 E HA -0.161 4.190 4.350 0.003 0.000 0.191 6 E C 1.929 178.488 176.600 -0.067 0.000 0.985 6 E CA 1.105 57.475 56.400 -0.050 0.000 0.801 6 E CB -0.810 28.867 29.700 -0.039 0.000 0.750 6 E HN 0.399 nan 8.360 nan 0.000 0.452 7 E N 0.695 120.840 120.200 -0.092 0.000 2.072 7 E HA -0.189 4.163 4.350 0.003 0.000 0.191 7 E C 2.007 178.528 176.600 -0.131 0.000 0.985 7 E CA 1.017 57.350 56.400 -0.112 0.000 0.801 7 E CB -0.058 29.561 29.700 -0.135 0.000 0.750 7 E HN 0.042 nan 8.360 nan 0.000 0.452 8 K N 0.631 120.949 120.400 -0.137 0.000 2.032 8 K HA -0.114 4.208 4.320 0.003 0.000 0.209 8 K C 2.329 178.868 176.600 -0.101 0.000 1.048 8 K CA 1.427 57.632 56.287 -0.138 0.000 0.927 8 K CB -0.097 32.327 32.500 -0.126 0.000 0.712 8 K HN -0.112 nan 8.250 nan 0.000 0.441 9 S N -0.282 115.375 115.700 -0.072 0.000 2.382 9 S HA -0.111 4.360 4.470 0.003 0.000 0.228 9 S C 1.828 176.414 174.600 -0.024 0.000 1.027 9 S CA 1.081 59.256 58.200 -0.041 0.000 0.991 9 S CB -0.264 62.916 63.200 -0.032 0.000 0.823 9 S HN 0.509 nan 8.310 nan 0.000 0.469 10 A N 0.702 123.502 122.820 -0.034 0.000 1.898 10 A HA -0.026 4.296 4.320 0.003 0.000 0.216 10 A C 2.297 179.901 177.584 0.033 0.000 1.181 10 A CA 1.408 53.445 52.037 -0.001 0.000 0.620 10 A CB -0.844 18.145 19.000 -0.017 0.000 0.819 10 A HN 0.352 nan 8.150 nan 0.000 0.442 11 V N -0.167 119.700 119.914 -0.079 0.000 2.295 11 V HA -0.225 3.896 4.120 0.003 0.000 0.246 11 V C 2.777 178.897 176.094 0.044 0.000 1.049 11 V CA 2.542 64.728 62.300 -0.190 0.000 1.024 11 V CB -1.135 30.428 31.823 -0.432 0.000 0.648 11 V HN 0.625 nan 8.190 nan 0.000 0.447 12 T N 0.180 114.741 114.554 0.011 0.000 2.821 12 T HA -0.073 4.279 4.350 0.003 0.000 0.267 12 T C 2.028 176.807 174.700 0.132 0.000 1.046 12 T CA 1.388 63.531 62.100 0.072 0.000 1.139 12 T CB -0.374 68.498 68.868 0.007 0.000 0.871 12 T HN 0.545 nan 8.240 nan 0.000 0.454 13 A N 1.378 124.250 122.820 0.087 0.000 1.898 13 A HA 0.076 4.398 4.320 0.003 0.000 0.216 13 A C 2.300 179.931 177.584 0.077 0.000 1.181 13 A CA 0.893 52.972 52.037 0.071 0.000 0.620 13 A CB -0.826 18.195 19.000 0.036 0.000 0.819 13 A HN 0.418 nan 8.150 nan 0.000 0.442 14 L N -1.332 119.952 121.223 0.102 0.000 2.017 14 L HA -0.184 4.158 4.340 0.003 0.000 0.208 14 L C 2.505 179.422 176.870 0.078 0.000 1.073 14 L CA 1.833 56.663 54.840 -0.015 0.000 0.745 14 L CB -0.478 41.630 42.059 0.081 0.000 0.894 14 L HN 0.795 nan 8.230 nan 0.000 0.432 15 W N 0.721 122.088 121.300 0.111 0.000 2.465 15 W HA -0.113 4.548 4.660 0.003 0.000 0.268 15 W C 1.785 178.364 176.519 0.100 0.000 1.242 15 W CA 1.109 58.544 57.345 0.149 0.000 1.248 15 W CB -0.163 29.410 29.460 0.188 0.000 1.118 15 W HN 0.245 nan 8.180 nan 0.000 0.587 16 G N 0.545 109.440 108.800 0.158 0.000 2.509 16 G HA2 -0.234 3.728 3.960 0.003 0.000 0.218 16 G HA3 -0.234 3.728 3.960 0.003 0.000 0.218 16 G C 1.479 176.383 174.900 0.008 0.000 1.124 16 G CA 0.405 45.550 45.100 0.074 0.000 0.776 16 G HN 0.224 nan 8.290 nan 0.000 0.547 17 K N -0.067 120.335 120.400 0.003 0.000 2.393 17 K HA 0.192 4.514 4.320 0.003 0.000 0.193 17 K C 0.185 176.825 176.600 0.067 0.000 1.026 17 K CA -0.200 56.133 56.287 0.075 0.000 1.064 17 K CB 0.921 33.532 32.500 0.184 0.000 0.833 17 K HN 0.128 nan 8.250 nan 0.000 0.521 18 V N 3.113 122.930 119.914 -0.162 0.000 2.583 18 V HA 0.006 4.128 4.120 0.003 0.000 0.287 18 V C 0.289 176.184 176.094 -0.331 0.000 1.051 18 V CA -0.657 61.424 62.300 -0.365 0.000 1.010 18 V CB 1.017 32.263 31.823 -0.963 0.000 0.988 18 V HN 0.236 nan 8.190 nan 0.000 0.478 19 N N 4.672 123.208 118.700 -0.273 0.000 2.469 19 N HA 0.107 4.849 4.740 0.003 0.000 0.239 19 N C 0.774 176.160 175.510 -0.206 0.000 1.053 19 N CA -0.015 52.926 53.050 -0.181 0.000 0.937 19 N CB 1.536 39.954 38.487 -0.115 0.000 1.163 19 N HN 0.386 nan 8.380 nan 0.000 0.509 20 V N 3.046 122.864 119.914 -0.159 0.000 2.392 20 V HA -0.229 3.893 4.120 0.003 0.000 0.249 20 V C 1.512 177.585 176.094 -0.036 0.000 1.059 20 V CA 1.690 63.945 62.300 -0.075 0.000 1.051 20 V CB -0.301 31.560 31.823 0.063 0.000 0.658 20 V HN 0.572 nan 8.190 nan 0.000 0.455 21 D N -0.548 119.833 120.400 -0.032 0.000 2.117 21 D HA -0.153 4.488 4.640 0.003 0.000 0.198 21 D C 2.184 178.458 176.300 -0.043 0.000 0.982 21 D CA 1.414 55.401 54.000 -0.022 0.000 0.828 21 D CB -0.131 40.661 40.800 -0.013 0.000 0.967 21 D HN 0.618 nan 8.370 nan 0.000 0.464 22 E N 0.451 120.610 120.200 -0.067 0.000 2.031 22 E HA -0.146 4.206 4.350 0.003 0.000 0.193 22 E C 2.005 178.546 176.600 -0.098 0.000 0.994 22 E CA 0.989 57.344 56.400 -0.075 0.000 0.800 22 E CB 0.117 29.767 29.700 -0.083 0.000 0.752 22 E HN -0.009 nan 8.360 nan 0.000 0.447 23 V N 0.625 120.445 119.914 -0.157 0.000 2.548 23 V HA -0.129 3.993 4.120 0.003 0.000 0.249 23 V C 2.316 178.352 176.094 -0.097 0.000 1.055 23 V CA 1.668 63.863 62.300 -0.174 0.000 1.065 23 V CB -0.601 31.057 31.823 -0.276 0.000 0.681 23 V HN 0.513 nan 8.190 nan 0.000 0.462 24 G N 0.308 109.072 108.800 -0.061 0.000 2.421 24 G HA2 -0.153 3.809 3.960 0.003 0.000 0.216 24 G HA3 -0.153 3.809 3.960 0.003 0.000 0.216 24 G C 1.635 176.515 174.900 -0.035 0.000 1.171 24 G CA 0.891 45.972 45.100 -0.031 0.000 0.775 24 G HN 0.564 nan 8.290 nan 0.000 0.543 25 G N 0.451 109.231 108.800 -0.033 0.000 2.422 25 G HA2 -0.126 3.835 3.960 0.003 0.000 0.218 25 G HA3 -0.126 3.835 3.960 0.003 0.000 0.218 25 G C 1.567 176.446 174.900 -0.036 0.000 1.140 25 G CA 1.261 46.344 45.100 -0.027 0.000 0.775 25 G HN 0.550 nan 8.290 nan 0.000 0.545 26 E N 0.594 120.767 120.200 -0.046 0.000 2.072 26 E HA 0.102 4.454 4.350 0.003 0.000 0.190 26 E C 2.631 179.199 176.600 -0.053 0.000 0.982 26 E CA 1.266 57.637 56.400 -0.048 0.000 0.803 26 E CB -0.332 29.340 29.700 -0.048 0.000 0.755 26 E HN 0.278 nan 8.360 nan 0.000 0.453 27 A N 0.501 123.287 122.820 -0.056 0.000 1.898 27 A HA -0.082 4.240 4.320 0.003 0.000 0.216 27 A C 2.147 179.710 177.584 -0.035 0.000 1.181 27 A CA 1.255 53.261 52.037 -0.052 0.000 0.620 27 A CB -0.676 18.285 19.000 -0.064 0.000 0.819 27 A HN 0.386 nan 8.150 nan 0.000 0.442 28 L N 0.037 121.241 121.223 -0.031 0.000 2.056 28 L HA 0.044 4.386 4.340 0.003 0.000 0.207 28 L C 2.432 179.272 176.870 -0.049 0.000 1.078 28 L CA 2.077 56.902 54.840 -0.026 0.000 0.749 28 L CB -0.984 41.063 42.059 -0.019 0.000 0.901 28 L HN 0.316 nan 8.230 nan 0.000 0.433 29 G N -0.760 108.011 108.800 -0.049 0.000 2.459 29 G HA2 -0.295 3.666 3.960 0.003 0.000 0.217 29 G HA3 -0.295 3.666 3.960 0.003 0.000 0.217 29 G C 1.790 176.651 174.900 -0.064 0.000 1.183 29 G CA 0.852 45.920 45.100 -0.054 0.000 0.776 29 G HN 0.364 nan 8.290 nan 0.000 0.552 30 R N -0.573 119.887 120.500 -0.067 0.000 2.148 30 R HA 0.069 4.410 4.340 0.003 0.000 0.227 30 R C 2.503 178.745 176.300 -0.097 0.000 1.103 30 R CA 0.815 56.860 56.100 -0.093 0.000 0.983 30 R CB -0.382 29.860 30.300 -0.096 0.000 0.874 30 R HN 0.396 nan 8.270 nan 0.000 0.451 31 L N 0.719 121.919 121.223 -0.039 0.000 2.012 31 L HA -0.181 4.161 4.340 0.003 0.000 0.210 31 L C 1.747 178.595 176.870 -0.037 0.000 1.073 31 L CA 1.741 56.595 54.840 0.022 0.000 0.748 31 L CB -0.318 41.780 42.059 0.065 0.000 0.891 31 L HN 0.061 nan 8.230 nan 0.000 0.431 32 L N -1.280 119.913 121.223 -0.050 0.000 2.201 32 L HA -0.093 4.248 4.340 0.003 0.000 0.212 32 L C 2.296 179.113 176.870 -0.088 0.000 1.105 32 L CA 1.109 55.919 54.840 -0.050 0.000 0.775 32 L CB -0.752 41.280 42.059 -0.045 0.000 0.913 32 L HN 0.131 nan 8.230 nan 0.000 0.440 33 V N -1.822 118.023 119.914 -0.115 0.000 2.302 33 V HA -0.163 3.958 4.120 0.003 0.000 0.243 33 V C 2.275 178.240 176.094 -0.215 0.000 1.036 33 V CA 1.275 63.496 62.300 -0.132 0.000 1.020 33 V CB -0.239 31.513 31.823 -0.119 0.000 0.657 33 V HN 0.173 nan 8.190 nan 0.000 0.453 34 V N -1.433 118.276 119.914 -0.343 0.000 2.548 34 V HA -0.107 4.015 4.120 0.003 0.000 0.249 34 V C 0.747 176.350 176.094 -0.817 0.000 1.055 34 V CA 1.235 63.183 62.300 -0.588 0.000 1.065 34 V CB -0.593 30.761 31.823 -0.781 0.000 0.681 34 V HN 0.604 nan 8.190 nan 0.000 0.462 35 Y N 0.229 120.288 120.300 -0.402 0.000 2.837 35 Y HA 0.399 4.951 4.550 0.003 0.000 0.356 35 Y C -1.745 173.644 175.900 -0.851 0.000 1.035 35 Y CA -3.233 54.290 58.100 -0.962 0.000 1.165 35 Y CB 0.277 38.087 38.460 -1.083 0.000 1.147 35 Y HN 0.166 nan 8.280 nan 0.000 0.628 36 P HA -0.161 nan 4.420 nan 0.000 0.225 36 P C 1.099 178.435 177.300 0.060 0.000 1.148 36 P CA 1.296 64.363 63.100 -0.054 0.000 0.779 36 P CB -0.089 31.645 31.700 0.057 0.000 0.780 37 W N 0.711 122.062 121.300 0.085 0.000 2.525 37 W HA -0.040 4.621 4.660 0.003 0.000 0.259 37 W C 1.495 178.038 176.519 0.040 0.000 1.253 37 W CA 1.363 58.729 57.345 0.036 0.000 1.262 37 W CB -2.390 27.085 29.460 0.025 0.000 1.122 37 W HN -0.069 nan 8.180 nan 0.000 0.607 38 T N -1.402 113.107 114.554 -0.076 0.000 3.113 38 T HA -0.123 4.228 4.350 0.003 0.000 0.263 38 T C 1.408 176.263 174.700 0.258 0.000 1.143 38 T CA 1.259 63.434 62.100 0.126 0.000 1.090 38 T CB -0.497 68.432 68.868 0.102 0.000 0.922 38 T HN 0.469 nan 8.240 nan 0.000 0.521 39 Q N 1.123 121.019 119.800 0.160 0.000 2.436 39 Q HA -0.020 4.322 4.340 0.003 0.000 0.209 39 Q C 2.440 178.464 176.000 0.041 0.000 0.965 39 Q CA 0.769 56.700 55.803 0.212 0.000 0.910 39 Q CB -0.377 28.437 28.738 0.127 0.000 0.980 39 Q HN 0.763 nan 8.270 nan 0.000 0.491 40 R N 0.222 120.632 120.500 -0.150 0.000 2.185 40 R HA -0.185 4.157 4.340 0.003 0.000 0.247 40 R C 1.037 177.010 176.300 -0.546 0.000 1.159 40 R CA 1.690 57.565 56.100 -0.374 0.000 0.988 40 R CB -0.506 29.469 30.300 -0.542 0.000 0.871 40 R HN 0.189 nan 8.270 nan 0.000 0.458 41 F N -0.221 119.462 119.950 -0.444 0.000 2.615 41 F HA 0.183 4.711 4.527 0.002 0.000 0.297 41 F C 0.745 175.945 175.800 -1.000 0.000 1.124 41 F CA 0.275 57.781 58.000 -0.824 0.000 1.451 41 F CB 0.195 38.422 39.000 -1.288 0.000 1.103 41 F HN -0.101 nan 8.300 nan 0.000 0.569 42 F N -0.309 119.514 119.950 -0.211 0.000 2.855 42 F HA 0.249 4.777 4.527 0.002 0.000 0.317 42 F C 1.472 177.111 175.800 -0.268 0.000 1.169 42 F CA -0.728 56.921 58.000 -0.586 0.000 1.299 42 F CB -0.689 37.849 39.000 -0.770 0.000 0.962 42 F HN -0.059 nan 8.300 nan 0.000 0.506 43 E N 0.174 120.355 120.200 -0.032 0.000 2.209 43 E HA -0.174 4.177 4.350 0.003 0.000 0.196 43 E C 2.042 178.711 176.600 0.115 0.000 0.993 43 E CA 1.563 57.986 56.400 0.040 0.000 0.819 43 E CB -0.053 29.646 29.700 -0.002 0.000 0.745 43 E HN 0.427 nan 8.360 nan 0.000 0.477 44 S N -0.219 115.582 115.700 0.167 0.000 2.603 44 S HA 0.002 4.474 4.470 0.003 0.000 0.220 44 S C 1.338 176.202 174.600 0.440 0.000 0.967 44 S CA -0.053 58.300 58.200 0.256 0.000 0.920 44 S CB -0.200 63.141 63.200 0.234 0.000 0.773 44 S HN 0.041 nan 8.310 nan 0.000 0.529 45 F N 2.556 122.568 119.950 0.104 0.000 2.710 45 F HA 0.422 4.951 4.527 0.003 0.000 0.298 45 F C 1.881 177.712 175.800 0.052 0.000 1.137 45 F CA -0.291 57.760 58.000 0.084 0.000 1.444 45 F CB -0.383 38.678 39.000 0.101 0.000 1.111 45 F HN 0.516 nan 8.300 nan 0.000 0.580 46 G N -0.081 108.855 108.800 0.226 0.000 2.443 46 G HA2 -0.212 3.750 3.960 0.003 0.000 0.209 46 G HA3 -0.212 3.750 3.960 0.003 0.000 0.209 46 G C -0.990 173.974 174.900 0.107 0.000 1.176 46 G CA -0.439 44.735 45.100 0.123 0.000 1.074 46 G HN 0.104 nan 8.290 nan 0.000 0.577 47 D N 1.092 121.536 120.400 0.073 0.000 2.346 47 D HA 0.455 5.097 4.640 0.003 0.000 0.260 47 D C 1.216 177.553 176.300 0.060 0.000 1.252 47 D CA 0.099 54.133 54.000 0.056 0.000 0.895 47 D CB 0.276 41.098 40.800 0.037 0.000 1.097 47 D HN 0.430 nan 8.370 nan 0.000 0.489 48 L N 3.062 124.321 121.223 0.060 0.000 3.014 48 L HA 0.064 4.406 4.340 0.003 0.000 0.263 48 L C 1.972 178.862 176.870 0.033 0.000 1.207 48 L CA -0.122 54.750 54.840 0.053 0.000 1.017 48 L CB 0.108 42.210 42.059 0.071 0.000 1.360 48 L HN 0.383 nan 8.230 nan 0.000 0.560 49 S N -0.934 114.783 115.700 0.028 0.000 2.356 49 S HA -0.076 4.396 4.470 0.003 0.000 0.223 49 S C 1.117 175.724 174.600 0.012 0.000 1.032 49 S CA 1.159 59.371 58.200 0.020 0.000 1.005 49 S CB -0.439 62.772 63.200 0.019 0.000 0.867 49 S HN 0.477 nan 8.310 nan 0.000 0.449 50 T N -2.788 111.769 114.554 0.006 0.000 2.907 50 T HA 0.622 4.974 4.350 0.003 0.000 0.290 50 T C -2.650 172.044 174.700 -0.010 0.000 1.066 50 T CA -1.894 60.205 62.100 -0.003 0.000 1.012 50 T CB 1.421 70.287 68.868 -0.003 0.000 1.184 50 T HN -0.144 nan 8.240 nan 0.000 0.522 51 P HA -0.021 nan 4.420 nan 0.000 0.215 51 P C 0.997 178.282 177.300 -0.025 0.000 1.157 51 P CA 0.986 64.068 63.100 -0.030 0.000 0.863 51 P CB 0.009 31.685 31.700 -0.040 0.000 0.787 52 D N -0.576 119.812 120.400 -0.019 0.000 2.117 52 D HA -0.109 4.532 4.640 0.003 0.000 0.197 52 D C 1.990 178.284 176.300 -0.010 0.000 0.987 52 D CA 1.545 55.536 54.000 -0.016 0.000 0.829 52 D CB -0.672 40.120 40.800 -0.014 0.000 0.961 52 D HN 0.067 nan 8.370 nan 0.000 0.460 53 A N 0.743 123.560 122.820 -0.005 0.000 1.933 53 A HA -0.112 4.210 4.320 0.003 0.000 0.218 53 A C 2.550 180.138 177.584 0.006 0.000 1.175 53 A CA 1.006 53.045 52.037 0.003 0.000 0.628 53 A CB -0.636 18.370 19.000 0.010 0.000 0.814 53 A HN 0.132 nan 8.150 nan 0.000 0.444 54 V N 0.106 120.021 119.914 0.001 0.000 2.261 54 V HA -0.282 3.840 4.120 0.003 0.000 0.246 54 V C 2.658 178.746 176.094 -0.009 0.000 1.047 54 V CA 2.028 64.328 62.300 0.000 0.000 1.015 54 V CB -0.669 31.145 31.823 -0.015 0.000 0.642 54 V HN 0.513 nan 8.190 nan 0.000 0.446 55 M N 0.504 120.093 119.600 -0.018 0.000 2.213 55 M HA -0.028 4.454 4.480 0.003 0.000 0.263 55 M C 2.038 178.328 176.300 -0.017 0.000 1.062 55 M CA 1.866 57.152 55.300 -0.023 0.000 1.105 55 M CB -1.533 31.049 32.600 -0.030 0.000 1.385 55 M HN 0.449 nan 8.290 nan 0.000 0.417 56 G N 0.076 108.869 108.800 -0.012 0.000 3.189 56 G HA2 -0.057 3.904 3.960 0.003 0.000 0.225 56 G HA3 -0.057 3.904 3.960 0.003 0.000 0.225 56 G C 0.489 175.383 174.900 -0.010 0.000 1.159 56 G CA -0.274 44.819 45.100 -0.012 0.000 0.763 56 G HN 0.365 nan 8.290 nan 0.000 0.549 57 N N 1.297 119.995 118.700 -0.004 0.000 2.420 57 N HA 0.140 4.882 4.740 0.003 0.000 0.262 57 N C -1.476 174.020 175.510 -0.024 0.000 1.144 57 N CA -1.625 51.424 53.050 -0.003 0.000 0.952 57 N CB 2.158 40.661 38.487 0.026 0.000 1.081 57 N HN -0.109 nan 8.380 nan 0.000 0.480 58 P HA -0.085 nan 4.420 nan 0.000 0.218 58 P C 0.718 177.957 177.300 -0.101 0.000 1.149 58 P CA 1.437 64.503 63.100 -0.057 0.000 0.817 58 P CB 0.437 32.105 31.700 -0.055 0.000 0.785 59 K N -0.746 119.549 120.400 -0.175 0.000 2.167 59 K HA -0.017 4.305 4.320 0.003 0.000 0.203 59 K C 1.971 178.394 176.600 -0.295 0.000 1.052 59 K CA 0.727 56.775 56.287 -0.397 0.000 0.956 59 K CB -0.602 31.474 32.500 -0.707 0.000 0.735 59 K HN -0.056 nan 8.250 nan 0.000 0.451 60 V N 1.917 121.805 119.914 -0.043 0.000 2.295 60 V HA -0.285 3.836 4.120 0.003 0.000 0.246 60 V C 1.959 178.077 176.094 0.039 0.000 1.049 60 V CA 1.785 64.135 62.300 0.082 0.000 1.024 60 V CB -0.331 31.519 31.823 0.046 0.000 0.648 60 V HN 0.279 nan 8.190 nan 0.000 0.447 61 K N 0.050 120.448 120.400 -0.004 0.000 2.147 61 K HA -0.093 4.229 4.320 0.003 0.000 0.205 61 K C 2.253 178.856 176.600 0.004 0.000 1.049 61 K CA 1.368 57.651 56.287 -0.005 0.000 0.936 61 K CB -0.364 32.125 32.500 -0.018 0.000 0.722 61 K HN 0.490 nan 8.250 nan 0.000 0.446 62 A N 0.686 123.502 122.820 -0.006 0.000 1.898 62 A HA -0.195 4.126 4.320 0.003 0.000 0.216 62 A C 1.925 179.554 177.584 0.076 0.000 1.181 62 A CA 1.590 53.633 52.037 0.010 0.000 0.620 62 A CB -0.636 18.345 19.000 -0.031 0.000 0.819 62 A HN 0.320 nan 8.150 nan 0.000 0.442 63 H N -0.227 118.858 119.070 0.026 0.000 2.389 63 H HA 0.010 4.567 4.556 0.003 0.000 0.299 63 H C 2.174 177.560 175.328 0.097 0.000 1.081 63 H CA 1.601 57.725 56.048 0.126 0.000 1.345 63 H CB -0.569 29.368 29.762 0.291 0.000 1.393 63 H HN 0.340 nan 8.280 nan 0.000 0.520 64 G N 0.796 109.615 108.800 0.031 0.000 2.476 64 G HA2 -0.291 3.671 3.960 0.003 0.000 0.218 64 G HA3 -0.291 3.671 3.960 0.003 0.000 0.218 64 G C 1.659 176.537 174.900 -0.037 0.000 1.164 64 G CA 0.877 45.957 45.100 -0.033 0.000 0.768 64 G HN 0.371 nan 8.290 nan 0.000 0.560 65 K N 0.315 120.710 120.400 -0.009 0.000 2.063 65 K HA -0.134 4.187 4.320 0.003 0.000 0.208 65 K C 2.457 179.072 176.600 0.025 0.000 1.048 65 K CA 1.433 57.728 56.287 0.014 0.000 0.928 65 K CB -0.194 32.317 32.500 0.018 0.000 0.713 65 K HN 0.337 nan 8.250 nan 0.000 0.442 66 K N 1.125 121.525 120.400 -0.001 0.000 2.026 66 K HA -0.122 4.200 4.320 0.003 0.000 0.208 66 K C 2.092 178.694 176.600 0.003 0.000 1.048 66 K CA 1.146 57.439 56.287 0.009 0.000 0.929 66 K CB -0.008 32.489 32.500 -0.005 0.000 0.713 66 K HN -0.102 nan 8.250 nan 0.000 0.439 67 V N 1.886 121.738 119.914 -0.104 0.000 2.255 67 V HA -0.269 3.853 4.120 0.003 0.000 0.247 67 V C 2.391 178.536 176.094 0.085 0.000 1.051 67 V CA 1.633 63.909 62.300 -0.040 0.000 1.018 67 V CB -0.336 31.413 31.823 -0.125 0.000 0.641 67 V HN 0.414 nan 8.190 nan 0.000 0.445 68 L N 0.024 121.299 121.223 0.086 0.000 2.201 68 L HA -0.059 4.283 4.340 0.003 0.000 0.212 68 L C 2.455 179.507 176.870 0.303 0.000 1.105 68 L CA 1.626 56.584 54.840 0.198 0.000 0.775 68 L CB -0.967 41.182 42.059 0.151 0.000 0.913 68 L HN 0.507 nan 8.230 nan 0.000 0.440 69 G N -0.739 108.183 108.800 0.204 0.000 2.408 69 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 69 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 69 G C 1.707 176.725 174.900 0.198 0.000 1.150 69 G CA 0.727 45.946 45.100 0.198 0.000 0.776 69 G HN 0.486 nan 8.290 nan 0.000 0.542 70 A N 0.422 123.361 122.820 0.198 0.000 1.898 70 A HA 0.097 4.418 4.320 0.003 0.000 0.216 70 A C 2.142 179.907 177.584 0.302 0.000 1.181 70 A CA 1.467 53.633 52.037 0.214 0.000 0.620 70 A CB -0.545 18.610 19.000 0.258 0.000 0.819 70 A HN 0.404 nan 8.150 nan 0.000 0.442 71 F N 0.775 120.826 119.950 0.170 0.000 2.095 71 F HA -0.181 4.347 4.527 0.002 0.000 0.298 71 F C 2.669 178.478 175.800 0.014 0.000 1.104 71 F CA 1.923 59.998 58.000 0.126 0.000 1.232 71 F CB -0.471 38.549 39.000 0.034 0.000 0.987 71 F HN 0.220 nan 8.300 nan 0.000 0.475 72 S N 0.130 115.973 115.700 0.238 0.000 2.365 72 S HA -0.245 4.226 4.470 0.003 0.000 0.225 72 S C 1.703 176.262 174.600 -0.067 0.000 1.039 72 S CA 1.942 60.192 58.200 0.082 0.000 1.033 72 S CB -0.611 62.846 63.200 0.429 0.000 0.887 72 S HN 0.521 nan 8.310 nan 0.000 0.447 73 D N 0.402 120.808 120.400 0.011 0.000 2.178 73 D HA -0.003 4.639 4.640 0.003 0.000 0.202 73 D C 2.009 178.255 176.300 -0.090 0.000 0.974 73 D CA 1.092 55.076 54.000 -0.027 0.000 0.841 73 D CB -0.946 39.862 40.800 0.015 0.000 0.953 73 D HN 0.528 nan 8.370 nan 0.000 0.478 74 G N 0.456 109.165 108.800 -0.152 0.000 2.443 74 G HA2 -0.179 3.783 3.960 0.003 0.000 0.219 74 G HA3 -0.179 3.783 3.960 0.003 0.000 0.219 74 G C 1.432 176.184 174.900 -0.247 0.000 1.131 74 G CA 0.110 45.101 45.100 -0.182 0.000 0.775 74 G HN 0.169 nan 8.290 nan 0.000 0.547 75 L N 0.984 121.966 121.223 -0.402 0.000 2.362 75 L HA 0.187 4.528 4.340 0.003 0.000 0.219 75 L C 2.893 179.560 176.870 -0.340 0.000 1.134 75 L CA 1.041 55.610 54.840 -0.451 0.000 0.807 75 L CB -0.645 41.045 42.059 -0.615 0.000 0.927 75 L HN 0.288 nan 8.230 nan 0.000 0.447 76 A N -2.295 120.308 122.820 -0.362 0.000 2.218 76 A HA -0.020 4.302 4.320 0.003 0.000 0.209 76 A C 0.827 177.981 177.584 -0.717 0.000 1.168 76 A CA 0.419 52.161 52.037 -0.492 0.000 0.804 76 A CB -0.633 18.033 19.000 -0.557 0.000 0.834 76 A HN 0.556 nan 8.150 nan 0.000 0.482 77 H N -1.178 117.793 119.070 -0.165 0.000 2.651 77 H HA 0.269 4.827 4.556 0.003 0.000 0.241 77 H C 0.702 175.946 175.328 -0.141 0.000 1.225 77 H CA -0.617 55.342 56.048 -0.149 0.000 0.942 77 H CB 0.560 30.214 29.762 -0.180 0.000 1.996 77 H HN 0.155 nan 8.280 nan 0.000 0.600 78 L N 0.801 121.964 121.223 -0.100 0.000 2.187 78 L HA -0.161 4.180 4.340 0.003 0.000 0.213 78 L C 1.225 178.057 176.870 -0.063 0.000 1.100 78 L CA 1.603 56.380 54.840 -0.105 0.000 0.765 78 L CB -0.360 41.609 42.059 -0.151 0.000 0.904 78 L HN 0.502 nan 8.230 nan 0.000 0.437 79 D N -1.282 119.093 120.400 -0.041 0.000 2.363 79 D HA -0.060 4.582 4.640 0.003 0.000 0.220 79 D C 0.689 176.978 176.300 -0.018 0.000 0.994 79 D CA 0.450 54.435 54.000 -0.025 0.000 0.890 79 D CB 0.052 40.843 40.800 -0.015 0.000 0.906 79 D HN 0.247 nan 8.370 nan 0.000 0.530 80 N N 0.200 118.892 118.700 -0.013 0.000 2.651 80 N HA 0.105 4.847 4.740 0.003 0.000 0.277 80 N C 0.723 176.211 175.510 -0.038 0.000 1.787 80 N CA -0.049 52.982 53.050 -0.032 0.000 0.818 80 N CB 0.023 38.484 38.487 -0.043 0.000 1.316 80 N HN -0.124 nan 8.380 nan 0.000 0.503 81 L N 0.207 121.423 121.223 -0.012 0.000 2.056 81 L HA -0.021 4.321 4.340 0.003 0.000 0.207 81 L C 2.194 179.112 176.870 0.080 0.000 1.078 81 L CA 1.023 55.899 54.840 0.060 0.000 0.749 81 L CB -0.126 41.988 42.059 0.092 0.000 0.901 81 L HN 0.286 nan 8.230 nan 0.000 0.433 82 K N 0.099 120.490 120.400 -0.016 0.000 2.032 82 K HA -0.169 4.153 4.320 0.003 0.000 0.209 82 K C 2.133 178.721 176.600 -0.020 0.000 1.048 82 K CA 1.556 57.803 56.287 -0.066 0.000 0.927 82 K CB -0.563 31.786 32.500 -0.252 0.000 0.712 82 K HN 0.426 nan 8.250 nan 0.000 0.441 83 G N 0.228 108.995 108.800 -0.056 0.000 2.418 83 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 83 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 83 G C 1.465 176.294 174.900 -0.119 0.000 1.158 83 G CA 1.281 46.341 45.100 -0.067 0.000 0.771 83 G HN 0.242 nan 8.290 nan 0.000 0.545 84 T N 0.710 115.146 114.554 -0.195 0.000 2.746 84 T HA -0.064 4.288 4.350 0.003 0.000 0.267 84 T C 1.605 176.060 174.700 -0.408 0.000 1.039 84 T CA 0.895 62.767 62.100 -0.381 0.000 1.142 84 T CB -0.246 68.300 68.868 -0.537 0.000 0.866 84 T HN 0.219 nan 8.240 nan 0.000 0.444 85 F N 0.556 120.467 119.950 -0.065 0.000 2.664 85 F HA 0.537 5.066 4.527 0.003 0.000 0.303 85 F C 1.984 177.786 175.800 0.003 0.000 1.092 85 F CA -0.842 57.131 58.000 -0.045 0.000 1.305 85 F CB -0.481 38.471 39.000 -0.080 0.000 1.054 85 F HN 0.077 nan 8.300 nan 0.000 0.565 86 A N 0.025 122.926 122.820 0.134 0.000 1.892 86 A HA -0.217 4.104 4.320 0.003 0.000 0.218 86 A C 2.289 179.945 177.584 0.120 0.000 1.188 86 A CA 2.662 54.782 52.037 0.138 0.000 0.631 86 A CB -1.137 17.919 19.000 0.093 0.000 0.822 86 A HN 0.322 nan 8.150 nan 0.000 0.447 87 T N 0.204 114.806 114.554 0.081 0.000 2.857 87 T HA 0.007 4.359 4.350 0.003 0.000 0.266 87 T C 1.797 176.571 174.700 0.123 0.000 1.048 87 T CA 1.192 63.337 62.100 0.074 0.000 1.139 87 T CB -0.309 68.583 68.868 0.040 0.000 0.874 87 T HN 0.323 nan 8.240 nan 0.000 0.455 88 L N 1.044 122.373 121.223 0.176 0.000 2.141 88 L HA -0.085 4.257 4.340 0.003 0.000 0.209 88 L C 2.895 179.963 176.870 0.331 0.000 1.094 88 L CA 0.911 55.919 54.840 0.280 0.000 0.763 88 L CB -0.516 41.745 42.059 0.336 0.000 0.908 88 L HN 0.319 nan 8.230 nan 0.000 0.437 89 S N -0.006 115.838 115.700 0.240 0.000 2.356 89 S HA -0.217 4.255 4.470 0.003 0.000 0.223 89 S C 1.773 176.489 174.600 0.194 0.000 1.032 89 S CA 1.541 59.896 58.200 0.259 0.000 1.005 89 S CB -0.049 63.308 63.200 0.261 0.000 0.867 89 S HN 0.449 nan 8.310 nan 0.000 0.449 90 E N 0.343 120.617 120.200 0.122 0.000 2.085 90 E HA -0.158 4.194 4.350 0.003 0.000 0.194 90 E C 2.099 178.703 176.600 0.007 0.000 0.994 90 E CA 1.393 57.818 56.400 0.042 0.000 0.801 90 E CB -0.307 29.414 29.700 0.036 0.000 0.743 90 E HN 0.425 nan 8.360 nan 0.000 0.453 91 L N 0.452 121.707 121.223 0.053 0.000 2.046 91 L HA -0.189 4.153 4.340 0.003 0.000 0.208 91 L C 1.958 178.787 176.870 -0.068 0.000 1.077 91 L CA 1.925 56.754 54.840 -0.018 0.000 0.747 91 L CB -0.258 41.793 42.059 -0.013 0.000 0.896 91 L HN 0.106 nan 8.230 nan 0.000 0.432 92 H N -2.367 116.707 119.070 0.007 0.000 2.423 92 H HA -0.164 4.393 4.556 0.003 0.000 0.297 92 H C 2.345 177.592 175.328 -0.135 0.000 1.075 92 H CA 1.716 57.795 56.048 0.052 0.000 1.342 92 H CB -0.448 29.527 29.762 0.355 0.000 1.395 92 H HN 0.545 nan 8.280 nan 0.000 0.530 93 C N 0.366 119.439 119.300 -0.378 0.000 2.544 93 C HA -0.068 4.394 4.460 0.003 0.000 0.280 93 C C 2.064 176.844 174.990 -0.350 0.000 1.295 93 C CA 0.932 59.478 59.018 -0.787 0.000 1.702 93 C CB -0.394 26.565 27.740 -1.302 0.000 2.090 93 C HN 0.549 nan 8.230 nan 0.000 0.493 94 D N 0.302 120.571 120.400 -0.218 0.000 2.249 94 D HA -0.015 4.627 4.640 0.003 0.000 0.205 94 D C 2.049 178.215 176.300 -0.223 0.000 0.962 94 D CA 0.933 54.864 54.000 -0.116 0.000 0.860 94 D CB -0.244 40.563 40.800 0.011 0.000 0.955 94 D HN 0.524 nan 8.370 nan 0.000 0.505 95 K N 0.040 120.247 120.400 -0.321 0.000 2.329 95 K HA 0.245 4.567 4.320 0.003 0.000 0.198 95 K C 2.142 178.381 176.600 -0.600 0.000 1.085 95 K CA 0.097 56.176 56.287 -0.347 0.000 0.961 95 K CB 0.246 32.650 32.500 -0.160 0.000 0.971 95 K HN 0.150 nan 8.250 nan 0.000 0.502 96 L N 0.799 121.722 121.223 -0.500 0.000 2.477 96 L HA 0.115 4.457 4.340 0.003 0.000 0.220 96 L C -0.252 176.439 176.870 -0.298 0.000 1.106 96 L CA 0.094 54.717 54.840 -0.361 0.000 0.851 96 L CB -0.606 41.282 42.059 -0.287 0.000 0.994 96 L HN 0.298 nan 8.230 nan 0.000 0.462 97 H N -1.044 118.055 119.070 0.047 0.000 2.713 97 H HA -0.107 4.450 4.556 0.002 0.000 0.311 97 H C -0.241 175.224 175.328 0.228 0.000 1.175 97 H CA 0.161 56.279 56.048 0.117 0.000 1.143 97 H CB -2.217 27.608 29.762 0.104 0.000 1.434 97 H HN 0.094 nan 8.280 nan 0.000 0.418 98 V N 1.705 121.738 119.914 0.197 0.000 2.353 98 V HA 0.019 4.141 4.120 0.003 0.000 0.264 98 V C 1.004 177.139 176.094 0.069 0.000 1.049 98 V CA -0.572 61.741 62.300 0.023 0.000 0.896 98 V CB 1.488 33.190 31.823 -0.202 0.000 1.025 98 V HN 0.299 nan 8.190 nan 0.000 0.475 99 D N 8.341 128.806 120.400 0.109 0.000 2.520 99 D HA 0.013 4.655 4.640 0.003 0.000 0.243 99 D C -1.349 174.713 176.300 -0.396 0.000 1.160 99 D CA -1.418 52.550 54.000 -0.052 0.000 0.877 99 D CB 1.679 42.504 40.800 0.041 0.000 1.150 99 D HN 0.236 nan 8.370 nan 0.000 0.494 100 P HA -0.155 nan 4.420 nan 0.000 0.221 100 P C 1.002 178.008 177.300 -0.491 0.000 1.145 100 P CA 0.856 63.498 63.100 -0.763 0.000 0.795 100 P CB 0.240 31.642 31.700 -0.497 0.000 0.775 101 E N 0.471 120.505 120.200 -0.277 0.000 2.209 101 E HA -0.217 4.135 4.350 0.003 0.000 0.196 101 E C 1.533 178.046 176.600 -0.146 0.000 0.993 101 E CA 1.526 57.842 56.400 -0.140 0.000 0.819 101 E CB -1.088 28.576 29.700 -0.061 0.000 0.745 101 E HN 0.280 nan 8.360 nan 0.000 0.477 102 N N -1.104 117.439 118.700 -0.261 0.000 2.166 102 N HA -0.125 4.617 4.740 0.003 0.000 0.186 102 N C 1.097 176.558 175.510 -0.081 0.000 1.019 102 N CA 1.248 54.190 53.050 -0.180 0.000 0.856 102 N CB -0.188 38.163 38.487 -0.227 0.000 0.993 102 N HN 0.149 nan 8.380 nan 0.000 0.426 103 F N 1.248 121.164 119.950 -0.057 0.000 2.171 103 F HA -0.040 4.488 4.527 0.002 0.000 0.300 103 F C 2.155 177.919 175.800 -0.060 0.000 1.090 103 F CA 0.865 58.819 58.000 -0.078 0.000 1.293 103 F CB -0.570 38.355 39.000 -0.124 0.000 1.013 103 F HN -0.003 nan 8.300 nan 0.000 0.486 104 R N 0.093 120.661 120.500 0.112 0.000 2.073 104 R HA -0.065 4.277 4.340 0.003 0.000 0.229 104 R C 2.267 178.571 176.300 0.006 0.000 1.120 104 R CA 1.092 57.222 56.100 0.050 0.000 0.967 104 R CB -0.772 29.538 30.300 0.017 0.000 0.862 104 R HN 0.307 nan 8.270 nan 0.000 0.436 105 L N 0.635 121.824 121.223 -0.056 0.000 2.012 105 L HA -0.215 4.127 4.340 0.003 0.000 0.210 105 L C 2.491 179.352 176.870 -0.015 0.000 1.073 105 L CA 0.874 55.627 54.840 -0.146 0.000 0.748 105 L CB -0.543 41.322 42.059 -0.324 0.000 0.891 105 L HN 0.171 nan 8.230 nan 0.000 0.431 106 L N 0.509 121.752 121.223 0.032 0.000 2.012 106 L HA -0.123 4.219 4.340 0.003 0.000 0.210 106 L C 2.391 179.277 176.870 0.027 0.000 1.073 106 L CA 2.253 57.124 54.840 0.052 0.000 0.748 106 L CB -1.262 40.848 42.059 0.084 0.000 0.891 106 L HN 0.173 nan 8.230 nan 0.000 0.431 107 G N -0.877 107.946 108.800 0.038 0.000 2.442 107 G HA2 -0.329 3.633 3.960 0.003 0.000 0.219 107 G HA3 -0.329 3.633 3.960 0.003 0.000 0.219 107 G C 1.465 176.401 174.900 0.062 0.000 1.141 107 G CA 0.941 46.067 45.100 0.043 0.000 0.763 107 G HN 0.466 nan 8.290 nan 0.000 0.554 108 N N 0.121 118.861 118.700 0.067 0.000 2.216 108 N HA -0.056 4.686 4.740 0.003 0.000 0.183 108 N C 2.351 177.912 175.510 0.086 0.000 1.017 108 N CA 0.839 53.941 53.050 0.087 0.000 0.861 108 N CB -0.420 38.120 38.487 0.089 0.000 0.986 108 N HN 0.180 nan 8.380 nan 0.000 0.428 109 V N 1.449 121.417 119.914 0.090 0.000 2.407 109 V HA -0.171 3.951 4.120 0.003 0.000 0.248 109 V C 2.334 178.428 176.094 0.000 0.000 1.055 109 V CA 0.978 63.313 62.300 0.059 0.000 1.049 109 V CB -0.496 31.373 31.823 0.078 0.000 0.662 109 V HN 0.204 nan 8.190 nan 0.000 0.455 110 L N -0.019 121.194 121.223 -0.017 0.000 2.046 110 L HA -0.116 4.226 4.340 0.003 0.000 0.208 110 L C 2.344 179.178 176.870 -0.061 0.000 1.077 110 L CA 1.845 56.649 54.840 -0.061 0.000 0.747 110 L CB -0.552 41.436 42.059 -0.118 0.000 0.896 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.184 118.729 119.914 -0.001 0.000 2.295 111 V HA -0.351 3.771 4.120 0.003 0.000 0.246 111 V C 2.632 178.669 176.094 -0.094 0.000 1.049 111 V CA 1.931 64.236 62.300 0.009 0.000 1.024 111 V CB -0.803 31.128 31.823 0.181 0.000 0.648 111 V HN 0.640 nan 8.190 nan 0.000 0.447 112 C N -0.732 118.551 119.300 -0.027 0.000 2.422 112 C HA -0.095 4.366 4.460 0.003 0.000 0.279 112 C C 2.738 177.676 174.990 -0.087 0.000 1.305 112 C CA 0.735 59.728 59.018 -0.042 0.000 1.757 112 C CB -0.878 26.851 27.740 -0.018 0.000 1.962 112 C HN 0.449 nan 8.230 nan 0.000 0.499 113 V N 0.801 120.655 119.914 -0.100 0.000 2.307 113 V HA -0.184 3.937 4.120 0.003 0.000 0.245 113 V C 2.323 178.342 176.094 -0.125 0.000 1.045 113 V CA 1.760 64.012 62.300 -0.080 0.000 1.024 113 V CB -0.531 31.241 31.823 -0.085 0.000 0.651 113 V HN 0.541 nan 8.190 nan 0.000 0.449 114 L N 0.175 121.235 121.223 -0.271 0.000 2.046 114 L HA -0.165 4.176 4.340 0.003 0.000 0.208 114 L C 2.734 179.302 176.870 -0.503 0.000 1.077 114 L CA 1.658 56.278 54.840 -0.367 0.000 0.747 114 L CB -0.855 40.819 42.059 -0.643 0.000 0.896 114 L HN 0.357 nan 8.230 nan 0.000 0.432 115 A N -1.109 121.253 122.820 -0.763 0.000 1.933 115 A HA -0.273 4.049 4.320 0.003 0.000 0.218 115 A C 2.276 179.838 177.584 -0.038 0.000 1.175 115 A CA 1.666 53.493 52.037 -0.351 0.000 0.628 115 A CB -0.947 18.010 19.000 -0.071 0.000 0.814 115 A HN 0.530 nan 8.150 nan 0.000 0.444 116 H N -1.997 116.994 119.070 -0.131 0.000 2.357 116 H HA -0.203 4.354 4.556 0.003 0.000 0.301 116 H C 2.143 177.389 175.328 -0.136 0.000 1.082 116 H CA 2.037 58.027 56.048 -0.096 0.000 1.342 116 H CB -0.100 29.608 29.762 -0.091 0.000 1.389 116 H HN 0.703 nan 8.280 nan 0.000 0.511 117 H N -0.785 118.093 119.070 -0.320 0.000 2.321 117 H HA -0.121 4.437 4.556 0.003 0.000 0.300 117 H C 1.240 176.161 175.328 -0.679 0.000 1.087 117 H CA 2.254 57.949 56.048 -0.590 0.000 1.319 117 H CB -0.016 29.305 29.762 -0.734 0.000 1.379 117 H HN 0.243 nan 8.280 nan 0.000 0.501 118 F N -0.687 119.230 119.950 -0.056 0.000 2.704 118 F HA 0.249 4.778 4.527 0.003 0.000 0.304 118 F C 1.880 177.682 175.800 0.003 0.000 1.094 118 F CA 0.541 58.534 58.000 -0.012 0.000 1.275 118 F CB 0.228 39.274 39.000 0.078 0.000 1.073 118 F HN 0.416 nan 8.300 nan 0.000 0.586 119 G N 1.945 110.810 108.800 0.108 0.000 2.651 119 G HA2 -0.479 3.483 3.960 0.003 0.000 0.315 119 G HA3 -0.479 3.483 3.960 0.003 0.000 0.315 119 G C 1.328 176.332 174.900 0.173 0.000 1.258 119 G CA 0.876 46.031 45.100 0.093 0.000 1.002 119 G HN 0.467 nan 8.290 nan 0.000 0.551 120 K N 0.764 121.236 120.400 0.120 0.000 2.365 120 K HA 0.193 4.515 4.320 0.003 0.000 0.199 120 K C 1.989 178.665 176.600 0.126 0.000 1.045 120 K CA 1.843 58.197 56.287 0.111 0.000 0.962 120 K CB -0.045 32.496 32.500 0.068 0.000 0.759 120 K HN 0.601 nan 8.250 nan 0.000 0.469 121 E N 0.258 120.554 120.200 0.161 0.000 2.204 121 E HA -0.122 4.230 4.350 0.003 0.000 0.195 121 E C -0.279 176.427 176.600 0.177 0.000 0.990 121 E CA 0.435 56.924 56.400 0.148 0.000 0.821 121 E CB -0.030 29.773 29.700 0.172 0.000 0.750 121 E HN 0.291 nan 8.360 nan 0.000 0.477 122 F N 2.697 122.696 119.950 0.082 0.000 2.652 122 F HA 0.027 4.556 4.527 0.002 0.000 0.352 122 F C 0.458 176.293 175.800 0.058 0.000 1.259 122 F CA -0.321 57.717 58.000 0.064 0.000 1.249 122 F CB -0.422 38.640 39.000 0.102 0.000 1.628 122 F HN -0.224 nan 8.300 nan 0.000 0.654 123 T N 2.169 116.647 114.554 -0.126 0.000 2.828 123 T HA 0.234 4.586 4.350 0.003 0.000 0.290 123 T C -1.604 172.977 174.700 -0.198 0.000 1.019 123 T CA -1.543 60.496 62.100 -0.102 0.000 1.031 123 T CB 1.129 69.960 68.868 -0.062 0.000 1.001 123 T HN 0.157 nan 8.240 nan 0.000 0.531 124 P HA -0.046 nan 4.420 nan 0.000 0.215 124 P C -1.434 175.799 177.300 -0.111 0.000 1.157 124 P CA 1.421 64.466 63.100 -0.090 0.000 0.874 124 P CB -1.224 30.456 31.700 -0.033 0.000 0.790 125 P HA -0.045 nan 4.420 nan 0.000 0.221 125 P C 1.540 178.778 177.300 -0.103 0.000 1.150 125 P CA 0.827 63.881 63.100 -0.076 0.000 0.800 125 P CB -0.383 31.286 31.700 -0.052 0.000 0.787 126 V N 0.176 119.988 119.914 -0.169 0.000 2.379 126 V HA -0.232 3.890 4.120 0.003 0.000 0.245 126 V C 2.794 178.737 176.094 -0.251 0.000 1.044 126 V CA 1.791 63.986 62.300 -0.176 0.000 1.036 126 V CB -1.191 30.501 31.823 -0.218 0.000 0.664 126 V HN 0.166 nan 8.190 nan 0.000 0.453 127 Q N 0.151 119.616 119.800 -0.559 0.000 2.096 127 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 127 Q C 2.255 178.244 176.000 -0.019 0.000 0.982 127 Q CA 2.122 57.680 55.803 -0.408 0.000 0.850 127 Q CB -0.288 28.276 28.738 -0.290 0.000 0.901 127 Q HN 0.614 nan 8.270 nan 0.000 0.422 128 A N 0.838 123.633 122.820 -0.042 0.000 1.908 128 A HA -0.159 4.163 4.320 0.003 0.000 0.218 128 A C 2.298 179.893 177.584 0.018 0.000 1.181 128 A CA 1.871 53.911 52.037 0.004 0.000 0.627 128 A CB -1.043 17.948 19.000 -0.014 0.000 0.818 128 A HN 0.584 nan 8.150 nan 0.000 0.445 129 A N -1.702 121.115 122.820 -0.004 0.000 1.902 129 A HA -0.076 4.245 4.320 0.003 0.000 0.217 129 A C 2.090 179.643 177.584 -0.052 0.000 1.181 129 A CA 1.547 53.551 52.037 -0.054 0.000 0.623 129 A CB -0.779 18.159 19.000 -0.103 0.000 0.818 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N 0.142 120.472 120.300 0.050 0.000 2.293 130 Y HA -0.169 4.382 4.550 0.002 0.000 0.291 130 Y C 2.810 178.789 175.900 0.131 0.000 1.137 130 Y CA 1.560 59.745 58.100 0.141 0.000 1.202 130 Y CB -0.022 38.616 38.460 0.297 0.000 0.990 130 Y HN 0.323 nan 8.280 nan 0.000 0.537 131 Q N 0.468 120.412 119.800 0.240 0.000 2.084 131 Q HA -0.200 4.141 4.340 0.003 0.000 0.202 131 Q C 2.024 178.084 176.000 0.100 0.000 0.978 131 Q CA 1.395 57.297 55.803 0.166 0.000 0.844 131 Q CB -0.261 28.549 28.738 0.119 0.000 0.898 131 Q HN 0.504 nan 8.270 nan 0.000 0.426 132 K N -0.012 120.419 120.400 0.051 0.000 2.057 132 K HA -0.094 4.227 4.320 0.003 0.000 0.207 132 K C 2.213 178.810 176.600 -0.006 0.000 1.049 132 K CA 1.178 57.471 56.287 0.010 0.000 0.931 132 K CB -0.055 32.430 32.500 -0.025 0.000 0.714 132 K HN -0.014 nan 8.250 nan 0.000 0.440 133 V N 1.350 121.250 119.914 -0.024 0.000 2.295 133 V HA -0.242 3.880 4.120 0.003 0.000 0.246 133 V C 2.386 178.506 176.094 0.042 0.000 1.049 133 V CA 1.994 64.264 62.300 -0.051 0.000 1.024 133 V CB -0.608 31.127 31.823 -0.145 0.000 0.648 133 V HN 0.252 nan 8.190 nan 0.000 0.447 134 V N -0.640 119.367 119.914 0.154 0.000 2.427 134 V HA -0.104 4.018 4.120 0.003 0.000 0.248 134 V C 2.488 178.632 176.094 0.084 0.000 1.051 134 V CA 1.843 64.255 62.300 0.186 0.000 1.048 134 V CB -1.388 30.555 31.823 0.200 0.000 0.666 134 V HN 0.382 nan 8.190 nan 0.000 0.456 135 A N 1.394 124.251 122.820 0.062 0.000 1.933 135 A HA 0.071 4.393 4.320 0.003 0.000 0.218 135 A C 2.393 179.978 177.584 0.002 0.000 1.175 135 A CA 1.917 53.975 52.037 0.034 0.000 0.628 135 A CB -1.491 17.530 19.000 0.035 0.000 0.814 135 A HN 0.706 nan 8.150 nan 0.000 0.444 136 G N -0.437 108.355 108.800 -0.013 0.000 2.421 136 G HA2 -0.132 3.829 3.960 0.003 0.000 0.216 136 G HA3 -0.132 3.829 3.960 0.003 0.000 0.216 136 G C 1.521 176.375 174.900 -0.077 0.000 1.171 136 G CA 1.271 46.348 45.100 -0.039 0.000 0.775 136 G HN 0.310 nan 8.290 nan 0.000 0.543 137 V N 1.613 121.461 119.914 -0.111 0.000 2.295 137 V HA -0.157 3.964 4.120 0.003 0.000 0.246 137 V C 3.346 179.250 176.094 -0.318 0.000 1.049 137 V CA 2.121 64.265 62.300 -0.261 0.000 1.024 137 V CB -0.933 30.753 31.823 -0.228 0.000 0.648 137 V HN 0.485 nan 8.190 nan 0.000 0.447 138 A N 0.402 123.124 122.820 -0.163 0.000 1.902 138 A HA -0.235 4.087 4.320 0.003 0.000 0.217 138 A C 2.049 179.597 177.584 -0.060 0.000 1.181 138 A CA 2.121 54.099 52.037 -0.100 0.000 0.623 138 A CB -0.692 18.333 19.000 0.043 0.000 0.818 138 A HN 0.596 nan 8.150 nan 0.000 0.443 139 N N 0.493 119.170 118.700 -0.038 0.000 2.166 139 N HA -0.076 4.665 4.740 0.003 0.000 0.186 139 N C 1.817 177.328 175.510 0.002 0.000 1.019 139 N CA 1.550 54.601 53.050 0.001 0.000 0.856 139 N CB -0.616 37.874 38.487 0.004 0.000 0.993 139 N HN 0.470 nan 8.380 nan 0.000 0.426 140 A N 0.827 123.607 122.820 -0.066 0.000 1.933 140 A HA -0.018 4.303 4.320 0.003 0.000 0.218 140 A C 2.286 179.873 177.584 0.004 0.000 1.175 140 A CA 0.830 52.852 52.037 -0.025 0.000 0.628 140 A CB -0.610 18.394 19.000 0.007 0.000 0.814 140 A HN 0.228 nan 8.150 nan 0.000 0.444 141 L N -1.240 119.861 121.223 -0.202 0.000 2.240 141 L HA -0.053 4.289 4.340 0.003 0.000 0.211 141 L C 2.586 179.515 176.870 0.099 0.000 1.106 141 L CA 0.790 55.474 54.840 -0.260 0.000 0.793 141 L CB -0.184 41.304 42.059 -0.952 0.000 0.927 141 L HN 0.432 nan 8.230 nan 0.000 0.446 142 A N -2.139 120.753 122.820 0.119 0.000 2.275 142 A HA -0.106 4.216 4.320 0.003 0.000 0.212 142 A C 1.957 179.696 177.584 0.258 0.000 1.201 142 A CA 0.036 52.144 52.037 0.118 0.000 0.843 142 A CB -0.743 18.250 19.000 -0.011 0.000 0.873 142 A HN 0.430 nan 8.150 nan 0.000 0.492 143 H N 0.411 119.581 119.070 0.167 0.000 2.389 143 H HA -0.009 4.548 4.556 0.002 0.000 0.299 143 H C 0.712 176.154 175.328 0.190 0.000 1.081 143 H CA 1.318 57.451 56.048 0.142 0.000 1.345 143 H CB 0.273 30.095 29.762 0.100 0.000 1.393 143 H HN 0.217 nan 8.280 nan 0.000 0.520 144 K N 0.638 121.135 120.400 0.162 0.000 2.387 144 K HA 0.017 4.339 4.320 0.003 0.000 0.198 144 K C -0.447 176.284 176.600 0.219 0.000 1.022 144 K CA -0.238 56.089 56.287 0.066 0.000 1.128 144 K CB -0.217 32.341 32.500 0.096 0.000 0.853 144 K HN 0.206 nan 8.250 nan 0.000 0.523 145 Y N 2.022 122.396 120.300 0.122 0.000 2.578 145 Y HA -0.038 4.514 4.550 0.004 0.000 0.339 145 Y C 1.205 177.214 175.900 0.181 0.000 1.231 145 Y CA 0.366 58.558 58.100 0.153 0.000 1.461 145 Y CB 0.301 38.819 38.460 0.097 0.000 1.323 145 Y HN 0.316 nan 8.280 nan 0.000 0.590 146 H N 0.000 119.136 119.070 0.110 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 0.060 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496