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 2hbf_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.149 176.094 0.091 0.000 1.182 1 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1 V CB 0.000 31.837 31.823 0.024 0.000 1.184 2 H N 3.966 123.023 119.070 -0.022 0.000 2.268 2 H HA 0.538 5.094 4.556 -0.001 0.000 0.313 2 H C 0.776 176.083 175.328 -0.034 0.000 1.056 2 H CA 1.623 57.657 56.048 -0.024 0.000 1.369 2 H CB 0.005 29.755 29.762 -0.020 0.000 1.422 2 H HN 0.896 nan 8.280 nan 0.000 0.520 3 L N 1.750 122.861 121.223 -0.187 0.000 1.935 3 L HA -0.167 4.172 4.340 -0.002 0.000 0.474 3 L C -0.210 176.395 176.870 -0.440 0.000 1.002 3 L CA 0.548 55.228 54.840 -0.266 0.000 1.232 3 L CB -1.237 40.728 42.059 -0.156 0.000 1.316 3 L HN 0.687 nan 8.230 nan 0.000 0.686 4 T N 0.111 114.460 114.554 -0.342 0.000 2.874 4 T HA 0.456 4.805 4.350 -0.002 0.000 0.281 4 T C -1.560 173.036 174.700 -0.173 0.000 0.994 4 T CA -1.595 60.333 62.100 -0.286 0.000 1.015 4 T CB 1.666 70.417 68.868 -0.194 0.000 1.028 4 T HN 0.385 nan 8.240 nan 0.000 0.523 5 P HA -0.234 nan 4.420 nan 0.000 0.218 5 P C 1.568 178.821 177.300 -0.077 0.000 1.154 5 P CA 1.460 64.510 63.100 -0.083 0.000 0.872 5 P CB 0.058 31.723 31.700 -0.058 0.000 0.790 6 E N -0.526 119.627 120.200 -0.078 0.000 2.170 6 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 6 E C 1.824 178.375 176.600 -0.082 0.000 0.981 6 E CA 0.851 57.211 56.400 -0.067 0.000 0.830 6 E CB -0.740 28.926 29.700 -0.056 0.000 0.775 6 E HN 0.363 nan 8.360 nan 0.000 0.470 7 E N 1.251 121.388 120.200 -0.106 0.000 2.072 7 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 7 E C 2.126 178.640 176.600 -0.142 0.000 0.985 7 E CA 0.790 57.115 56.400 -0.125 0.000 0.801 7 E CB 0.130 29.746 29.700 -0.140 0.000 0.750 7 E HN 0.111 nan 8.360 nan 0.000 0.452 8 K N 0.272 120.593 120.400 -0.131 0.000 2.025 8 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 8 K C 2.398 178.944 176.600 -0.091 0.000 1.049 8 K CA 1.003 57.216 56.287 -0.122 0.000 0.933 8 K CB -0.276 32.163 32.500 -0.101 0.000 0.714 8 K HN -0.015 nan 8.250 nan 0.000 0.438 9 S N 0.701 116.359 115.700 -0.070 0.000 2.372 9 S HA -0.220 4.249 4.470 -0.002 0.000 0.227 9 S C 2.030 176.606 174.600 -0.040 0.000 1.044 9 S CA 1.697 59.870 58.200 -0.045 0.000 1.050 9 S CB -0.189 62.987 63.200 -0.040 0.000 0.901 9 S HN 0.393 nan 8.310 nan 0.000 0.447 10 A N 0.211 122.995 122.820 -0.060 0.000 1.969 10 A HA 0.073 4.392 4.320 -0.002 0.000 0.218 10 A C 2.334 179.899 177.584 -0.031 0.000 1.169 10 A CA 1.546 53.555 52.037 -0.047 0.000 0.635 10 A CB -0.725 18.234 19.000 -0.068 0.000 0.810 10 A HN 0.476 nan 8.150 nan 0.000 0.445 11 V N -0.771 119.064 119.914 -0.133 0.000 2.591 11 V HA -0.126 3.993 4.120 -0.002 0.000 0.249 11 V C 2.600 178.694 176.094 0.001 0.000 1.053 11 V CA 2.296 64.434 62.300 -0.269 0.000 1.068 11 V CB -0.572 30.943 31.823 -0.512 0.000 0.689 11 V HN 0.584 nan 8.190 nan 0.000 0.462 12 T N -0.038 114.518 114.554 0.005 0.000 2.976 12 T HA 0.073 4.421 4.350 -0.002 0.000 0.257 12 T C 2.039 176.805 174.700 0.111 0.000 1.051 12 T CA 1.099 63.245 62.100 0.076 0.000 1.141 12 T CB -0.147 68.733 68.868 0.020 0.000 0.881 12 T HN 0.492 nan 8.240 nan 0.000 0.461 13 A N 1.495 124.354 122.820 0.064 0.000 1.972 13 A HA 0.030 4.349 4.320 -0.002 0.000 0.219 13 A C 2.216 179.831 177.584 0.052 0.000 1.169 13 A CA 0.975 53.043 52.037 0.053 0.000 0.635 13 A CB -0.625 18.389 19.000 0.024 0.000 0.810 13 A HN 0.399 nan 8.150 nan 0.000 0.446 14 L N -1.599 119.667 121.223 0.073 0.000 2.127 14 L HA -0.056 4.283 4.340 -0.002 0.000 0.203 14 L C 2.279 179.163 176.870 0.023 0.000 1.080 14 L CA 1.336 56.130 54.840 -0.077 0.000 0.768 14 L CB -0.724 41.343 42.059 0.014 0.000 0.924 14 L HN 0.790 nan 8.230 nan 0.000 0.444 15 W N 1.059 122.396 121.300 0.061 0.000 2.381 15 W HA -0.151 4.509 4.660 -0.000 0.000 0.301 15 W C 1.922 178.492 176.519 0.086 0.000 1.205 15 W CA 1.414 58.829 57.345 0.116 0.000 1.285 15 W CB -0.301 29.264 29.460 0.175 0.000 1.133 15 W HN 0.281 nan 8.180 nan 0.000 0.521 16 G N 1.025 109.936 108.800 0.185 0.000 2.507 16 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.221 16 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.221 16 G C 1.484 176.391 174.900 0.012 0.000 1.119 16 G CA 1.092 46.236 45.100 0.074 0.000 0.751 16 G HN 0.292 nan 8.290 nan 0.000 0.574 17 K N -0.505 119.916 120.400 0.036 0.000 2.426 17 K HA 0.229 4.548 4.320 -0.002 0.000 0.193 17 K C 0.328 177.029 176.600 0.167 0.000 1.028 17 K CA -0.408 55.955 56.287 0.127 0.000 1.047 17 K CB 0.613 33.254 32.500 0.234 0.000 0.821 17 K HN 0.142 nan 8.250 nan 0.000 0.513 18 V N 2.864 122.766 119.914 -0.021 0.000 2.555 18 V HA -0.030 4.089 4.120 -0.002 0.000 0.286 18 V C 0.229 176.190 176.094 -0.222 0.000 1.044 18 V CA -0.564 61.658 62.300 -0.129 0.000 1.026 18 V CB 0.840 32.276 31.823 -0.645 0.000 0.981 18 V HN 0.265 nan 8.190 nan 0.000 0.480 19 N N 4.750 123.319 118.700 -0.218 0.000 2.406 19 N HA -0.037 4.702 4.740 -0.002 0.000 0.269 19 N C 0.365 175.742 175.510 -0.221 0.000 1.210 19 N CA 0.261 53.199 53.050 -0.187 0.000 0.966 19 N CB 1.051 39.449 38.487 -0.148 0.000 1.293 19 N HN 0.462 nan 8.380 nan 0.000 0.491 20 V N 2.779 122.573 119.914 -0.200 0.000 3.515 20 V HA -0.014 4.104 4.120 -0.002 0.000 0.298 20 V C 0.229 176.270 176.094 -0.089 0.000 1.206 20 V CA 0.962 63.164 62.300 -0.163 0.000 1.253 20 V CB -0.731 31.016 31.823 -0.126 0.000 1.035 20 V HN 0.530 nan 8.190 nan 0.000 0.428 21 D N -1.334 119.014 120.400 -0.087 0.000 2.473 21 D HA 0.132 4.771 4.640 -0.002 0.000 0.242 21 D C 1.810 178.080 176.300 -0.050 0.000 1.106 21 D CA 0.293 54.262 54.000 -0.052 0.000 0.854 21 D CB 0.660 41.435 40.800 -0.041 0.000 1.192 21 D HN 0.551 nan 8.370 nan 0.000 0.503 22 E N -0.556 119.597 120.200 -0.078 0.000 2.444 22 E HA 0.067 4.416 4.350 -0.002 0.000 0.203 22 E C 1.886 178.433 176.600 -0.088 0.000 0.847 22 E CA 0.167 56.530 56.400 -0.061 0.000 1.142 22 E CB 0.702 30.380 29.700 -0.036 0.000 1.125 22 E HN -0.069 nan 8.360 nan 0.000 0.521 23 V N 1.802 121.600 119.914 -0.194 0.000 2.324 23 V HA -0.243 3.876 4.120 -0.002 0.000 0.250 23 V C 2.401 178.418 176.094 -0.129 0.000 1.060 23 V CA 2.334 64.480 62.300 -0.256 0.000 1.042 23 V CB -1.027 30.553 31.823 -0.405 0.000 0.650 23 V HN 0.423 nan 8.190 nan 0.000 0.450 24 G N -0.511 108.235 108.800 -0.090 0.000 2.448 24 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.219 24 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.219 24 G C 1.492 176.393 174.900 0.001 0.000 1.127 24 G CA 0.928 46.015 45.100 -0.022 0.000 0.766 24 G HN 0.618 nan 8.290 nan 0.000 0.552 25 G N -0.218 108.578 108.800 -0.006 0.000 2.492 25 G HA2 0.019 3.978 3.960 -0.002 0.000 0.214 25 G HA3 0.019 3.978 3.960 -0.002 0.000 0.214 25 G C 1.527 176.430 174.900 0.004 0.000 1.147 25 G CA 0.502 45.612 45.100 0.016 0.000 0.809 25 G HN 0.335 nan 8.290 nan 0.000 0.533 26 E N 0.860 121.054 120.200 -0.009 0.000 2.110 26 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 26 E C 2.872 179.460 176.600 -0.019 0.000 0.988 26 E CA 0.995 57.392 56.400 -0.004 0.000 0.804 26 E CB -0.127 29.585 29.700 0.021 0.000 0.745 26 E HN 0.347 nan 8.360 nan 0.000 0.458 27 A N 1.324 124.126 122.820 -0.029 0.000 1.873 27 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 27 A C 2.256 179.826 177.584 -0.024 0.000 1.186 27 A CA 0.829 52.847 52.037 -0.032 0.000 0.616 27 A CB -0.623 18.349 19.000 -0.046 0.000 0.823 27 A HN 0.249 nan 8.150 nan 0.000 0.442 28 L N -0.684 120.526 121.223 -0.021 0.000 2.027 28 L HA -0.085 4.254 4.340 -0.002 0.000 0.206 28 L C 2.594 179.410 176.870 -0.090 0.000 1.074 28 L CA 1.547 56.351 54.840 -0.060 0.000 0.745 28 L CB -0.844 41.193 42.059 -0.037 0.000 0.898 28 L HN 0.467 nan 8.230 nan 0.000 0.433 29 G N -0.313 108.456 108.800 -0.051 0.000 2.459 29 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.217 29 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.217 29 G C 1.606 176.465 174.900 -0.070 0.000 1.183 29 G CA 0.792 45.862 45.100 -0.050 0.000 0.776 29 G HN 0.296 nan 8.290 nan 0.000 0.552 30 R N -0.536 119.925 120.500 -0.065 0.000 2.091 30 R HA 0.004 4.343 4.340 -0.002 0.000 0.238 30 R C 2.509 178.742 176.300 -0.110 0.000 1.136 30 R CA 1.075 57.120 56.100 -0.091 0.000 0.959 30 R CB -0.581 29.673 30.300 -0.077 0.000 0.856 30 R HN 0.368 nan 8.270 nan 0.000 0.437 31 L N 0.919 122.110 121.223 -0.054 0.000 2.013 31 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 31 L C 1.831 178.652 176.870 -0.083 0.000 1.073 31 L CA 1.808 56.649 54.840 0.001 0.000 0.753 31 L CB -0.337 41.735 42.059 0.022 0.000 0.890 31 L HN 0.179 nan 8.230 nan 0.000 0.432 32 L N -2.013 119.144 121.223 -0.110 0.000 2.046 32 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 32 L C 2.390 179.181 176.870 -0.132 0.000 1.077 32 L CA 1.046 55.822 54.840 -0.106 0.000 0.747 32 L CB -0.797 41.205 42.059 -0.096 0.000 0.896 32 L HN 0.141 nan 8.230 nan 0.000 0.432 33 V N -0.756 119.071 119.914 -0.145 0.000 2.323 33 V HA -0.185 3.933 4.120 -0.002 0.000 0.244 33 V C 2.325 178.273 176.094 -0.244 0.000 1.041 33 V CA 1.355 63.564 62.300 -0.151 0.000 1.025 33 V CB -0.008 31.739 31.823 -0.126 0.000 0.656 33 V HN 0.178 nan 8.190 nan 0.000 0.451 34 V N -1.669 118.016 119.914 -0.383 0.000 2.488 34 V HA -0.068 4.051 4.120 -0.002 0.000 0.246 34 V C 0.746 176.259 176.094 -0.969 0.000 1.046 34 V CA 1.142 63.047 62.300 -0.658 0.000 1.053 34 V CB -0.446 30.889 31.823 -0.813 0.000 0.679 34 V HN 0.599 nan 8.190 nan 0.000 0.458 35 Y N -0.444 119.597 120.300 -0.432 0.000 2.747 35 Y HA 0.395 4.944 4.550 -0.001 0.000 0.362 35 Y C -1.797 173.605 175.900 -0.830 0.000 1.026 35 Y CA -3.268 54.246 58.100 -0.976 0.000 1.135 35 Y CB 0.102 37.835 38.460 -1.211 0.000 1.175 35 Y HN 0.207 nan 8.280 nan 0.000 0.643 36 P HA -0.232 nan 4.420 nan 0.000 0.217 36 P C 1.358 178.718 177.300 0.100 0.000 1.148 36 P CA 1.990 65.057 63.100 -0.054 0.000 0.834 36 P CB -0.072 31.652 31.700 0.040 0.000 0.783 37 W N 0.302 121.678 121.300 0.127 0.000 2.331 37 W HA -0.221 4.438 4.660 -0.002 0.000 0.291 37 W C 1.728 178.343 176.519 0.160 0.000 1.214 37 W CA 1.732 59.143 57.345 0.110 0.000 1.228 37 W CB -2.724 26.798 29.460 0.104 0.000 1.135 37 W HN -0.023 nan 8.180 nan 0.000 0.537 38 T N -1.639 112.988 114.554 0.121 0.000 3.007 38 T HA -0.162 4.187 4.350 -0.002 0.000 0.270 38 T C 1.568 176.521 174.700 0.422 0.000 1.107 38 T CA 1.504 63.809 62.100 0.341 0.000 1.118 38 T CB -0.553 68.423 68.868 0.179 0.000 0.889 38 T HN 0.479 nan 8.240 nan 0.000 0.506 39 Q N 0.766 120.709 119.800 0.239 0.000 2.170 39 Q HA -0.042 4.297 4.340 -0.002 0.000 0.203 39 Q C 2.577 178.647 176.000 0.116 0.000 0.976 39 Q CA 1.075 57.008 55.803 0.217 0.000 0.858 39 Q CB -0.238 28.565 28.738 0.109 0.000 0.907 39 Q HN 0.586 nan 8.270 nan 0.000 0.433 40 R N -0.376 120.131 120.500 0.011 0.000 2.174 40 R HA -0.190 4.149 4.340 -0.002 0.000 0.253 40 R C 1.518 177.592 176.300 -0.376 0.000 1.165 40 R CA 1.421 57.396 56.100 -0.209 0.000 0.984 40 R CB -0.274 29.805 30.300 -0.368 0.000 0.873 40 R HN 0.243 nan 8.270 nan 0.000 0.456 41 F N -1.670 118.088 119.950 -0.321 0.000 2.780 41 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 41 F C 0.677 175.835 175.800 -1.069 0.000 1.146 41 F CA 0.515 58.087 58.000 -0.714 0.000 1.428 41 F CB 0.432 38.849 39.000 -0.972 0.000 1.115 41 F HN -0.105 nan 8.300 nan 0.000 0.583 42 F N -1.040 118.870 119.950 -0.068 0.000 2.815 42 F HA 0.212 4.737 4.527 -0.002 0.000 0.323 42 F C 1.360 177.101 175.800 -0.099 0.000 1.151 42 F CA -0.781 57.025 58.000 -0.323 0.000 1.191 42 F CB -0.580 37.981 39.000 -0.732 0.000 1.069 42 F HN -0.085 nan 8.300 nan 0.000 0.514 43 E N 0.136 120.370 120.200 0.056 0.000 2.265 43 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 43 E C 2.152 178.839 176.600 0.146 0.000 0.996 43 E CA 1.479 57.931 56.400 0.086 0.000 0.832 43 E CB -0.097 29.614 29.700 0.019 0.000 0.756 43 E HN 0.409 nan 8.360 nan 0.000 0.491 44 S N 0.335 116.153 115.700 0.196 0.000 2.481 44 S HA -0.090 4.378 4.470 -0.002 0.000 0.231 44 S C 1.675 176.472 174.600 0.329 0.000 0.996 44 S CA 0.242 58.579 58.200 0.230 0.000 0.942 44 S CB -0.313 63.019 63.200 0.220 0.000 0.768 44 S HN 0.085 nan 8.310 nan 0.000 0.520 45 F N 2.923 122.934 119.950 0.102 0.000 2.293 45 F HA 0.304 4.830 4.527 -0.002 0.000 0.300 45 F C 2.033 177.870 175.800 0.062 0.000 1.086 45 F CA 0.179 58.234 58.000 0.091 0.000 1.375 45 F CB -1.023 38.045 39.000 0.113 0.000 1.045 45 F HN 0.579 nan 8.300 nan 0.000 0.516 46 G N -0.382 108.563 108.800 0.241 0.000 2.451 46 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.208 46 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.208 46 G C -0.706 174.263 174.900 0.115 0.000 1.248 46 G CA -0.482 44.699 45.100 0.135 0.000 0.989 46 G HN 0.111 nan 8.290 nan 0.000 0.559 47 D N 0.802 121.249 120.400 0.078 0.000 3.465 47 D HA 0.161 4.800 4.640 -0.002 0.000 0.252 47 D C 1.209 177.551 176.300 0.069 0.000 1.399 47 D CA 0.912 54.948 54.000 0.059 0.000 0.946 47 D CB -0.478 40.348 40.800 0.042 0.000 1.183 47 D HN 0.543 nan 8.370 nan 0.000 0.622 48 L N 2.813 124.075 121.223 0.065 0.000 3.366 48 L HA 0.118 4.457 4.340 -0.002 0.000 0.304 48 L C 1.647 178.539 176.870 0.036 0.000 1.292 48 L CA -0.250 54.624 54.840 0.057 0.000 1.012 48 L CB 0.332 42.436 42.059 0.074 0.000 1.414 48 L HN 0.191 nan 8.230 nan 0.000 0.603 49 S N -0.197 115.521 115.700 0.029 0.000 2.461 49 S HA 0.003 4.471 4.470 -0.002 0.000 0.228 49 S C 0.987 175.593 174.600 0.010 0.000 1.005 49 S CA 1.134 59.346 58.200 0.020 0.000 0.942 49 S CB 0.062 63.273 63.200 0.019 0.000 0.776 49 S HN 0.637 nan 8.310 nan 0.000 0.514 50 T N -2.127 112.432 114.554 0.008 0.000 2.901 50 T HA 0.505 4.854 4.350 -0.002 0.000 0.293 50 T C -2.646 172.050 174.700 -0.007 0.000 1.084 50 T CA -1.742 60.357 62.100 -0.002 0.000 1.008 50 T CB 1.430 70.297 68.868 -0.002 0.000 1.170 50 T HN -0.276 nan 8.240 nan 0.000 0.509 51 P HA 0.007 nan 4.420 nan 0.000 0.218 51 P C 0.443 177.734 177.300 -0.016 0.000 1.149 51 P CA 1.057 64.142 63.100 -0.026 0.000 0.817 51 P CB -0.047 31.630 31.700 -0.038 0.000 0.785 52 D N -0.453 119.941 120.400 -0.011 0.000 2.123 52 D HA -0.067 4.572 4.640 -0.002 0.000 0.200 52 D C 2.062 178.363 176.300 0.002 0.000 0.976 52 D CA 1.175 55.171 54.000 -0.006 0.000 0.831 52 D CB -0.987 39.810 40.800 -0.006 0.000 0.974 52 D HN -0.002 nan 8.370 nan 0.000 0.469 53 A N 0.883 123.707 122.820 0.006 0.000 1.863 53 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 53 A C 2.438 180.036 177.584 0.024 0.000 1.233 53 A CA 2.269 54.316 52.037 0.017 0.000 0.655 53 A CB -1.248 17.765 19.000 0.021 0.000 0.839 53 A HN 0.142 nan 8.150 nan 0.000 0.454 54 V N -0.240 119.687 119.914 0.022 0.000 2.282 54 V HA -0.348 3.771 4.120 -0.002 0.000 0.249 54 V C 2.676 178.785 176.094 0.024 0.000 1.057 54 V CA 2.315 64.632 62.300 0.029 0.000 1.032 54 V CB -0.727 31.098 31.823 0.004 0.000 0.645 54 V HN 0.559 nan 8.190 nan 0.000 0.447 55 M N 0.171 119.776 119.600 0.008 0.000 2.319 55 M HA 0.027 4.506 4.480 -0.002 0.000 0.265 55 M C 2.043 178.350 176.300 0.012 0.000 1.068 55 M CA 1.657 56.961 55.300 0.006 0.000 1.118 55 M CB -1.398 31.200 32.600 -0.004 0.000 1.395 55 M HN 0.450 nan 8.290 nan 0.000 0.435 56 G N -0.021 108.786 108.800 0.013 0.000 3.042 56 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.212 56 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.212 56 G C 0.568 175.477 174.900 0.015 0.000 1.166 56 G CA -0.278 44.828 45.100 0.010 0.000 0.767 56 G HN 0.371 nan 8.290 nan 0.000 0.546 57 N N 1.404 120.122 118.700 0.029 0.000 2.452 57 N HA 0.099 4.837 4.740 -0.002 0.000 0.266 57 N C -1.285 174.231 175.510 0.010 0.000 1.175 57 N CA -1.372 51.697 53.050 0.033 0.000 0.945 57 N CB 2.179 40.715 38.487 0.082 0.000 1.063 57 N HN -0.051 nan 8.380 nan 0.000 0.472 58 P HA -0.096 nan 4.420 nan 0.000 0.218 58 P C 0.729 177.988 177.300 -0.069 0.000 1.149 58 P CA 1.220 64.300 63.100 -0.033 0.000 0.817 58 P CB 0.459 32.138 31.700 -0.036 0.000 0.785 59 K N -0.409 119.898 120.400 -0.155 0.000 2.217 59 K HA -0.010 4.309 4.320 -0.002 0.000 0.202 59 K C 2.013 178.473 176.600 -0.233 0.000 1.051 59 K CA 0.627 56.705 56.287 -0.349 0.000 0.952 59 K CB -0.388 31.661 32.500 -0.752 0.000 0.736 59 K HN -0.010 nan 8.250 nan 0.000 0.453 60 V N 2.643 122.581 119.914 0.040 0.000 2.295 60 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 60 V C 2.230 178.426 176.094 0.170 0.000 1.049 60 V CA 2.041 64.507 62.300 0.275 0.000 1.024 60 V CB -0.429 31.514 31.823 0.201 0.000 0.648 60 V HN 0.426 nan 8.190 nan 0.000 0.447 61 K N 1.095 121.543 120.400 0.080 0.000 2.217 61 K HA 0.046 4.365 4.320 -0.002 0.000 0.202 61 K C 2.080 178.711 176.600 0.051 0.000 1.051 61 K CA 1.384 57.702 56.287 0.051 0.000 0.952 61 K CB -0.404 32.108 32.500 0.021 0.000 0.736 61 K HN 0.330 nan 8.250 nan 0.000 0.453 62 A N 1.494 124.343 122.820 0.047 0.000 1.872 62 A HA -0.172 4.147 4.320 -0.002 0.000 0.214 62 A C 2.040 179.682 177.584 0.096 0.000 1.187 62 A CA 1.674 53.737 52.037 0.043 0.000 0.614 62 A CB -0.841 18.159 19.000 0.000 0.000 0.826 62 A HN 0.567 nan 8.150 nan 0.000 0.442 63 H N -0.704 118.419 119.070 0.088 0.000 2.436 63 H HA 0.092 4.647 4.556 -0.002 0.000 0.294 63 H C 2.083 177.498 175.328 0.144 0.000 1.048 63 H CA 1.334 57.487 56.048 0.175 0.000 1.353 63 H CB -0.265 29.724 29.762 0.379 0.000 1.414 63 H HN 0.380 nan 8.280 nan 0.000 0.536 64 G N 0.358 109.256 108.800 0.164 0.000 2.448 64 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 64 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 64 G C 1.644 176.570 174.900 0.044 0.000 1.127 64 G CA 0.581 45.736 45.100 0.091 0.000 0.766 64 G HN 0.364 nan 8.290 nan 0.000 0.552 65 K N 0.278 120.694 120.400 0.028 0.000 2.025 65 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 65 K C 2.512 179.125 176.600 0.023 0.000 1.049 65 K CA 1.255 57.556 56.287 0.023 0.000 0.933 65 K CB -0.116 32.393 32.500 0.015 0.000 0.714 65 K HN 0.137 nan 8.250 nan 0.000 0.438 66 K N 0.123 120.499 120.400 -0.039 0.000 2.063 66 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 66 K C 1.902 178.508 176.600 0.010 0.000 1.048 66 K CA 1.406 57.660 56.287 -0.055 0.000 0.928 66 K CB -0.066 32.323 32.500 -0.184 0.000 0.713 66 K HN -0.026 nan 8.250 nan 0.000 0.442 67 V N 1.137 121.058 119.914 0.011 0.000 2.307 67 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 67 V C 2.160 178.435 176.094 0.302 0.000 1.045 67 V CA 1.491 63.885 62.300 0.156 0.000 1.024 67 V CB -0.404 31.524 31.823 0.174 0.000 0.651 67 V HN 0.335 nan 8.190 nan 0.000 0.449 68 L N 0.412 121.786 121.223 0.251 0.000 2.042 68 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 68 L C 2.546 179.660 176.870 0.406 0.000 1.076 68 L CA 2.092 57.143 54.840 0.352 0.000 0.749 68 L CB -1.140 41.036 42.059 0.195 0.000 0.893 68 L HN 0.514 nan 8.230 nan 0.000 0.432 69 G N -0.844 108.104 108.800 0.247 0.000 2.440 69 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 69 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 69 G C 1.693 176.701 174.900 0.180 0.000 1.154 69 G CA 0.801 46.022 45.100 0.201 0.000 0.767 69 G HN 0.524 nan 8.290 nan 0.000 0.552 70 A N 0.029 122.950 122.820 0.169 0.000 1.972 70 A HA 0.152 4.471 4.320 -0.002 0.000 0.219 70 A C 2.150 179.796 177.584 0.104 0.000 1.169 70 A CA 1.169 53.266 52.037 0.100 0.000 0.635 70 A CB -0.465 18.631 19.000 0.160 0.000 0.810 70 A HN 0.302 nan 8.150 nan 0.000 0.446 71 F N 0.707 120.772 119.950 0.192 0.000 2.146 71 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 71 F C 2.799 178.600 175.800 0.002 0.000 1.096 71 F CA 1.754 59.825 58.000 0.119 0.000 1.275 71 F CB -0.253 38.808 39.000 0.101 0.000 1.008 71 F HN 0.160 nan 8.300 nan 0.000 0.480 72 S N -0.118 115.777 115.700 0.324 0.000 2.383 72 S HA -0.232 4.236 4.470 -0.002 0.000 0.229 72 S C 1.528 176.179 174.600 0.085 0.000 1.030 72 S CA 1.659 60.008 58.200 0.248 0.000 1.002 72 S CB -0.482 62.982 63.200 0.439 0.000 0.829 72 S HN 0.358 nan 8.310 nan 0.000 0.467 73 D N 1.218 121.645 120.400 0.045 0.000 2.092 73 D HA -0.045 4.594 4.640 -0.002 0.000 0.193 73 D C 2.231 178.510 176.300 -0.035 0.000 0.994 73 D CA 1.404 55.393 54.000 -0.017 0.000 0.828 73 D CB -0.884 39.792 40.800 -0.208 0.000 0.963 73 D HN 0.409 nan 8.370 nan 0.000 0.450 74 G N 0.593 109.298 108.800 -0.159 0.000 2.469 74 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 74 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 74 G C 1.669 176.551 174.900 -0.031 0.000 1.150 74 G CA 0.586 45.649 45.100 -0.062 0.000 0.763 74 G HN 0.252 nan 8.290 nan 0.000 0.561 75 L N 0.554 121.724 121.223 -0.089 0.000 2.042 75 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 75 L C 3.448 180.277 176.870 -0.068 0.000 1.076 75 L CA 1.223 55.978 54.840 -0.142 0.000 0.749 75 L CB -0.517 41.355 42.059 -0.311 0.000 0.893 75 L HN 0.353 nan 8.230 nan 0.000 0.432 76 A N -0.586 122.227 122.820 -0.012 0.000 1.902 76 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 76 A C 0.841 178.373 177.584 -0.086 0.000 1.181 76 A CA 1.449 53.441 52.037 -0.074 0.000 0.623 76 A CB -0.634 18.301 19.000 -0.108 0.000 0.818 76 A HN 0.580 nan 8.150 nan 0.000 0.443 77 H N -1.083 117.926 119.070 -0.102 0.000 2.429 77 H HA 0.466 5.020 4.556 -0.004 0.000 0.237 77 H C 0.705 175.986 175.328 -0.077 0.000 1.378 77 H CA -0.467 55.525 56.048 -0.093 0.000 1.170 77 H CB 0.021 29.711 29.762 -0.119 0.000 1.671 77 H HN 0.240 nan 8.280 nan 0.000 0.541 78 L N 0.267 121.517 121.223 0.044 0.000 2.187 78 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 78 L C 1.278 178.160 176.870 0.021 0.000 1.100 78 L CA 1.878 56.727 54.840 0.014 0.000 0.765 78 L CB -0.069 41.983 42.059 -0.013 0.000 0.904 78 L HN 0.607 nan 8.230 nan 0.000 0.437 79 D N -2.682 117.735 120.400 0.028 0.000 2.347 79 D HA -0.114 4.525 4.640 -0.002 0.000 0.213 79 D C 0.843 177.147 176.300 0.006 0.000 0.985 79 D CA 0.264 54.276 54.000 0.020 0.000 0.879 79 D CB -0.015 40.796 40.800 0.019 0.000 0.919 79 D HN 0.105 nan 8.370 nan 0.000 0.526 80 N N -0.219 118.482 118.700 0.002 0.000 2.666 80 N HA 0.085 4.824 4.740 -0.002 0.000 0.253 80 N C -0.101 175.360 175.510 -0.082 0.000 1.621 80 N CA -0.217 52.810 53.050 -0.039 0.000 0.785 80 N CB 0.400 38.862 38.487 -0.041 0.000 1.332 80 N HN -0.075 nan 8.380 nan 0.000 0.514 81 L N 0.942 122.144 121.223 -0.035 0.000 2.093 81 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 81 L C 1.785 178.676 176.870 0.035 0.000 1.085 81 L CA 1.667 56.527 54.840 0.034 0.000 0.755 81 L CB -0.312 41.798 42.059 0.086 0.000 0.904 81 L HN 0.304 nan 8.230 nan 0.000 0.435 82 K N -0.755 119.607 120.400 -0.063 0.000 1.985 82 K HA -0.079 4.240 4.320 -0.002 0.000 0.210 82 K C 2.070 178.563 176.600 -0.179 0.000 1.047 82 K CA 1.424 57.612 56.287 -0.165 0.000 0.932 82 K CB -1.146 31.203 32.500 -0.252 0.000 0.716 82 K HN 0.340 nan 8.250 nan 0.000 0.439 83 G N -0.063 108.636 108.800 -0.169 0.000 2.422 83 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.218 83 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.218 83 G C 1.478 176.239 174.900 -0.233 0.000 1.146 83 G CA 1.445 46.443 45.100 -0.169 0.000 0.769 83 G HN 0.276 nan 8.290 nan 0.000 0.547 84 T N 0.506 114.861 114.554 -0.332 0.000 2.833 84 T HA -0.042 4.306 4.350 -0.002 0.000 0.269 84 T C 1.572 175.897 174.700 -0.624 0.000 1.054 84 T CA 0.822 62.579 62.100 -0.573 0.000 1.135 84 T CB -0.220 68.185 68.868 -0.770 0.000 0.869 84 T HN 0.245 nan 8.240 nan 0.000 0.466 85 F N 0.296 120.104 119.950 -0.236 0.000 2.678 85 F HA 0.529 5.054 4.527 -0.002 0.000 0.305 85 F C 2.029 177.723 175.800 -0.177 0.000 1.090 85 F CA -0.801 57.064 58.000 -0.224 0.000 1.272 85 F CB -0.369 38.468 39.000 -0.272 0.000 1.060 85 F HN 0.061 nan 8.300 nan 0.000 0.576 86 A N -0.490 122.306 122.820 -0.040 0.000 1.908 86 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 86 A C 2.358 179.939 177.584 -0.005 0.000 1.181 86 A CA 2.543 54.565 52.037 -0.024 0.000 0.627 86 A CB -1.189 17.782 19.000 -0.047 0.000 0.818 86 A HN 0.275 nan 8.150 nan 0.000 0.445 87 T N -0.708 113.833 114.554 -0.022 0.000 2.867 87 T HA 0.002 4.351 4.350 -0.002 0.000 0.268 87 T C 1.722 176.441 174.700 0.031 0.000 1.057 87 T CA 1.324 63.420 62.100 -0.007 0.000 1.136 87 T CB -0.349 68.504 68.868 -0.025 0.000 0.874 87 T HN 0.370 nan 8.240 nan 0.000 0.466 88 L N 0.271 121.534 121.223 0.065 0.000 2.179 88 L HA 0.018 4.356 4.340 -0.002 0.000 0.208 88 L C 2.844 179.811 176.870 0.162 0.000 1.096 88 L CA 1.010 55.947 54.840 0.162 0.000 0.779 88 L CB -0.459 41.712 42.059 0.187 0.000 0.922 88 L HN 0.288 nan 8.230 nan 0.000 0.443 89 S N -0.128 115.590 115.700 0.031 0.000 2.345 89 S HA -0.256 4.212 4.470 -0.002 0.000 0.220 89 S C 1.915 176.487 174.600 -0.047 0.000 1.031 89 S CA 1.614 59.783 58.200 -0.051 0.000 0.996 89 S CB -0.150 63.016 63.200 -0.056 0.000 0.882 89 S HN 0.410 nan 8.310 nan 0.000 0.445 90 E N 0.055 120.236 120.200 -0.032 0.000 2.108 90 E HA -0.250 4.099 4.350 -0.002 0.000 0.203 90 E C 2.106 178.670 176.600 -0.060 0.000 1.022 90 E CA 1.743 58.113 56.400 -0.051 0.000 0.823 90 E CB -0.359 29.328 29.700 -0.023 0.000 0.744 90 E HN 0.494 nan 8.360 nan 0.000 0.456 91 L N 0.426 121.634 121.223 -0.026 0.000 1.989 91 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 91 L C 2.057 178.839 176.870 -0.147 0.000 1.071 91 L CA 2.306 57.097 54.840 -0.080 0.000 0.749 91 L CB -0.638 41.376 42.059 -0.076 0.000 0.890 91 L HN 0.191 nan 8.230 nan 0.000 0.431 92 H N -2.133 116.900 119.070 -0.063 0.000 2.470 92 H HA -0.001 4.554 4.556 -0.002 0.000 0.289 92 H C 2.130 177.431 175.328 -0.046 0.000 1.033 92 H CA 1.525 57.576 56.048 0.005 0.000 1.331 92 H CB -0.168 29.661 29.762 0.112 0.000 1.414 92 H HN 0.414 nan 8.280 nan 0.000 0.545 93 C N -0.210 119.026 119.300 -0.107 0.000 2.668 93 C HA -0.012 4.446 4.460 -0.002 0.000 0.283 93 C C 2.235 177.046 174.990 -0.299 0.000 1.317 93 C CA 0.427 59.206 59.018 -0.399 0.000 1.696 93 C CB -0.084 27.179 27.740 -0.795 0.000 2.138 93 C HN 0.580 nan 8.230 nan 0.000 0.520 94 D N 0.868 121.123 120.400 -0.241 0.000 2.103 94 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 94 D C 2.072 178.180 176.300 -0.319 0.000 0.978 94 D CA 1.302 55.202 54.000 -0.168 0.000 0.829 94 D CB -0.290 40.466 40.800 -0.073 0.000 0.981 94 D HN 0.341 nan 8.370 nan 0.000 0.464 95 K N 0.127 120.365 120.400 -0.270 0.000 1.991 95 K HA 0.101 4.419 4.320 -0.002 0.000 0.208 95 K C 2.026 178.418 176.600 -0.347 0.000 1.038 95 K CA 0.411 56.573 56.287 -0.208 0.000 0.943 95 K CB -0.125 32.308 32.500 -0.112 0.000 0.736 95 K HN -0.038 nan 8.250 nan 0.000 0.440 96 L N 0.270 121.321 121.223 -0.287 0.000 2.240 96 L HA -0.046 4.292 4.340 -0.002 0.000 0.211 96 L C -0.099 176.766 176.870 -0.008 0.000 1.106 96 L CA 1.040 55.823 54.840 -0.096 0.000 0.793 96 L CB -0.908 41.084 42.059 -0.112 0.000 0.927 96 L HN 0.571 nan 8.230 nan 0.000 0.446 97 H N -1.333 117.841 119.070 0.174 0.000 2.826 97 H HA -0.099 4.456 4.556 -0.002 0.000 0.306 97 H C 0.162 175.646 175.328 0.260 0.000 1.235 97 H CA 0.085 56.278 56.048 0.243 0.000 1.150 97 H CB -2.206 27.672 29.762 0.193 0.000 1.409 97 H HN 0.031 nan 8.280 nan 0.000 0.420 98 V N 1.430 121.454 119.914 0.184 0.000 2.555 98 V HA 0.006 4.125 4.120 -0.002 0.000 0.286 98 V C 1.221 177.284 176.094 -0.051 0.000 1.044 98 V CA -0.141 62.147 62.300 -0.019 0.000 1.026 98 V CB 1.720 33.412 31.823 -0.218 0.000 0.981 98 V HN 0.324 nan 8.190 nan 0.000 0.480 99 D N 7.268 127.598 120.400 -0.118 0.000 2.351 99 D HA 0.130 4.769 4.640 -0.002 0.000 0.251 99 D C -1.573 174.456 176.300 -0.452 0.000 1.137 99 D CA -1.555 52.318 54.000 -0.211 0.000 0.879 99 D CB 2.147 42.875 40.800 -0.120 0.000 1.181 99 D HN 0.237 nan 8.370 nan 0.000 0.448 100 P HA -0.122 nan 4.420 nan 0.000 0.222 100 P C 1.062 178.185 177.300 -0.296 0.000 1.147 100 P CA 0.547 63.361 63.100 -0.478 0.000 0.790 100 P CB 0.401 32.139 31.700 0.064 0.000 0.780 101 E N 0.360 120.450 120.200 -0.183 0.000 2.160 101 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 101 E C 1.372 177.930 176.600 -0.070 0.000 0.991 101 E CA 1.078 57.431 56.400 -0.077 0.000 0.810 101 E CB -0.580 29.086 29.700 -0.056 0.000 0.742 101 E HN 0.360 nan 8.360 nan 0.000 0.466 102 N N -0.464 118.147 118.700 -0.148 0.000 2.459 102 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 102 N C 1.328 176.859 175.510 0.034 0.000 1.046 102 N CA 0.499 53.514 53.050 -0.058 0.000 0.904 102 N CB -0.134 38.347 38.487 -0.009 0.000 0.964 102 N HN 0.087 nan 8.380 nan 0.000 0.444 103 F N 0.894 120.861 119.950 0.028 0.000 2.146 103 F HA 0.040 4.566 4.527 -0.001 0.000 0.298 103 F C 2.295 178.111 175.800 0.025 0.000 1.096 103 F CA 0.652 58.655 58.000 0.004 0.000 1.275 103 F CB -0.674 38.304 39.000 -0.037 0.000 1.008 103 F HN -0.100 nan 8.300 nan 0.000 0.480 104 R N 0.290 120.909 120.500 0.199 0.000 2.081 104 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 104 R C 2.267 178.616 176.300 0.080 0.000 1.131 104 R CA 1.099 57.274 56.100 0.125 0.000 0.960 104 R CB -0.665 29.683 30.300 0.080 0.000 0.856 104 R HN 0.270 nan 8.270 nan 0.000 0.436 105 L N -0.234 121.001 121.223 0.020 0.000 2.093 105 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 105 L C 2.175 179.062 176.870 0.029 0.000 1.085 105 L CA 0.644 55.441 54.840 -0.071 0.000 0.755 105 L CB -0.400 41.459 42.059 -0.334 0.000 0.904 105 L HN 0.233 nan 8.230 nan 0.000 0.435 106 L N 0.111 121.384 121.223 0.083 0.000 2.093 106 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 106 L C 2.325 179.251 176.870 0.093 0.000 1.085 106 L CA 1.956 56.863 54.840 0.111 0.000 0.755 106 L CB -0.907 41.254 42.059 0.169 0.000 0.904 106 L HN 0.111 nan 8.230 nan 0.000 0.435 107 G N -0.593 108.290 108.800 0.137 0.000 2.459 107 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.217 107 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.217 107 G C 1.419 176.363 174.900 0.073 0.000 1.183 107 G CA 1.142 46.320 45.100 0.130 0.000 0.776 107 G HN 0.582 nan 8.290 nan 0.000 0.552 108 N N 0.198 118.949 118.700 0.086 0.000 2.244 108 N HA -0.089 4.650 4.740 -0.002 0.000 0.183 108 N C 2.410 177.960 175.510 0.066 0.000 1.016 108 N CA 1.187 54.287 53.050 0.084 0.000 0.866 108 N CB -0.064 38.477 38.487 0.092 0.000 0.980 108 N HN 0.336 nan 8.380 nan 0.000 0.430 109 V N -0.633 119.325 119.914 0.074 0.000 2.667 109 V HA -0.081 4.038 4.120 -0.002 0.000 0.252 109 V C 1.949 178.032 176.094 -0.017 0.000 1.065 109 V CA 1.123 63.454 62.300 0.052 0.000 1.083 109 V CB -0.762 31.111 31.823 0.083 0.000 0.692 109 V HN 0.300 nan 8.190 nan 0.000 0.468 110 L N -0.041 121.152 121.223 -0.050 0.000 2.042 110 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 110 L C 2.651 179.435 176.870 -0.144 0.000 1.076 110 L CA 2.158 56.918 54.840 -0.133 0.000 0.749 110 L CB -0.209 41.690 42.059 -0.266 0.000 0.893 110 L HN 0.326 nan 8.230 nan 0.000 0.432 111 V N -0.640 119.225 119.914 -0.082 0.000 2.343 111 V HA -0.353 3.765 4.120 -0.002 0.000 0.247 111 V C 2.686 178.674 176.094 -0.177 0.000 1.051 111 V CA 1.914 64.163 62.300 -0.085 0.000 1.036 111 V CB -0.592 31.294 31.823 0.106 0.000 0.654 111 V HN 0.588 nan 8.190 nan 0.000 0.451 112 C N -0.613 118.642 119.300 -0.075 0.000 2.413 112 C HA -0.146 4.313 4.460 -0.002 0.000 0.276 112 C C 2.746 177.677 174.990 -0.098 0.000 1.236 112 C CA 1.059 60.034 59.018 -0.072 0.000 1.735 112 C CB -0.961 26.758 27.740 -0.034 0.000 2.031 112 C HN 0.449 nan 8.230 nan 0.000 0.474 113 V N 1.025 120.885 119.914 -0.091 0.000 2.332 113 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 113 V C 2.317 178.362 176.094 -0.081 0.000 1.055 113 V CA 1.975 64.254 62.300 -0.034 0.000 1.038 113 V CB -0.640 31.145 31.823 -0.063 0.000 0.651 113 V HN 0.565 nan 8.190 nan 0.000 0.450 114 L N 0.077 121.141 121.223 -0.266 0.000 2.083 114 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 114 L C 2.715 179.313 176.870 -0.454 0.000 1.083 114 L CA 1.461 56.105 54.840 -0.326 0.000 0.752 114 L CB -0.839 40.847 42.059 -0.621 0.000 0.899 114 L HN 0.359 nan 8.230 nan 0.000 0.433 115 A N -1.017 121.390 122.820 -0.688 0.000 1.933 115 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 115 A C 2.259 179.837 177.584 -0.009 0.000 1.175 115 A CA 1.656 53.487 52.037 -0.343 0.000 0.628 115 A CB -0.875 18.047 19.000 -0.130 0.000 0.814 115 A HN 0.539 nan 8.150 nan 0.000 0.444 116 H N -2.381 116.621 119.070 -0.112 0.000 2.403 116 H HA -0.109 4.446 4.556 -0.002 0.000 0.298 116 H C 2.068 177.320 175.328 -0.126 0.000 1.059 116 H CA 1.510 57.510 56.048 -0.080 0.000 1.363 116 H CB 0.107 29.829 29.762 -0.066 0.000 1.410 116 H HN 0.645 nan 8.280 nan 0.000 0.528 117 H N -0.983 117.897 119.070 -0.317 0.000 2.363 117 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 117 H C 1.174 176.170 175.328 -0.553 0.000 1.074 117 H CA 1.886 57.601 56.048 -0.555 0.000 1.354 117 H CB 0.127 29.447 29.762 -0.737 0.000 1.397 117 H HN 0.277 nan 8.280 nan 0.000 0.516 118 F N -0.803 119.148 119.950 0.001 0.000 2.721 118 F HA 0.245 4.772 4.527 -0.001 0.000 0.301 118 F C 1.841 177.678 175.800 0.061 0.000 1.096 118 F CA 0.496 58.520 58.000 0.039 0.000 1.308 118 F CB 0.154 39.210 39.000 0.094 0.000 1.086 118 F HN 0.309 nan 8.300 nan 0.000 0.587 119 G N 1.419 110.325 108.800 0.177 0.000 2.596 119 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.295 119 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.295 119 G C 1.074 176.097 174.900 0.204 0.000 1.240 119 G CA 0.712 45.897 45.100 0.142 0.000 0.985 119 G HN 0.321 nan 8.290 nan 0.000 0.555 120 K N 1.076 121.563 120.400 0.146 0.000 2.360 120 K HA 0.089 4.407 4.320 -0.002 0.000 0.201 120 K C 2.130 178.817 176.600 0.145 0.000 1.046 120 K CA 1.572 57.936 56.287 0.129 0.000 0.945 120 K CB -0.090 32.461 32.500 0.085 0.000 0.750 120 K HN 0.571 nan 8.250 nan 0.000 0.464 121 E N -0.078 120.234 120.200 0.186 0.000 2.265 121 E HA -0.129 4.220 4.350 -0.002 0.000 0.196 121 E C -0.179 176.534 176.600 0.189 0.000 0.996 121 E CA 0.501 57.007 56.400 0.175 0.000 0.832 121 E CB 0.012 29.850 29.700 0.229 0.000 0.756 121 E HN 0.243 nan 8.360 nan 0.000 0.491 122 F N 2.308 122.315 119.950 0.096 0.000 2.640 122 F HA 0.063 4.588 4.527 -0.002 0.000 0.331 122 F C 0.623 176.466 175.800 0.072 0.000 1.200 122 F CA -0.475 57.573 58.000 0.081 0.000 1.278 122 F CB -0.375 38.692 39.000 0.111 0.000 1.571 122 F HN -0.218 nan 8.300 nan 0.000 0.576 123 T N 0.262 114.753 114.554 -0.104 0.000 2.667 123 T HA 0.156 4.505 4.350 -0.002 0.000 0.305 123 T C -1.644 172.950 174.700 -0.176 0.000 1.022 123 T CA -1.098 60.953 62.100 -0.081 0.000 0.995 123 T CB 0.651 69.488 68.868 -0.052 0.000 1.026 123 T HN 0.120 nan 8.240 nan 0.000 0.527 124 P HA 0.101 nan 4.420 nan 0.000 0.217 124 P C -1.510 175.726 177.300 -0.106 0.000 1.151 124 P CA 0.722 63.773 63.100 -0.081 0.000 0.828 124 P CB -1.020 30.665 31.700 -0.025 0.000 0.788 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.564 178.787 177.300 -0.129 0.000 1.150 125 P CA 1.074 64.121 63.100 -0.088 0.000 0.832 125 P CB -0.343 31.316 31.700 -0.068 0.000 0.787 126 V N -0.398 119.393 119.914 -0.205 0.000 2.548 126 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 126 V C 2.656 178.557 176.094 -0.323 0.000 1.055 126 V CA 1.528 63.686 62.300 -0.237 0.000 1.065 126 V CB -1.044 30.604 31.823 -0.293 0.000 0.681 126 V HN 0.174 nan 8.190 nan 0.000 0.462 127 Q N 0.260 119.749 119.800 -0.520 0.000 2.020 127 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 127 Q C 2.327 178.330 176.000 0.005 0.000 0.982 127 Q CA 2.142 57.774 55.803 -0.284 0.000 0.838 127 Q CB -0.304 28.351 28.738 -0.138 0.000 0.899 127 Q HN 0.603 nan 8.270 nan 0.000 0.423 128 A N 0.846 123.648 122.820 -0.029 0.000 1.917 128 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 128 A C 2.278 179.865 177.584 0.005 0.000 1.182 128 A CA 2.026 54.066 52.037 0.004 0.000 0.633 128 A CB -1.068 17.922 19.000 -0.017 0.000 0.819 128 A HN 0.592 nan 8.150 nan 0.000 0.448 129 A N -1.896 120.903 122.820 -0.034 0.000 1.902 129 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 129 A C 2.094 179.628 177.584 -0.083 0.000 1.181 129 A CA 1.568 53.555 52.037 -0.084 0.000 0.623 129 A CB -0.727 18.183 19.000 -0.151 0.000 0.818 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 Y N 0.231 120.544 120.300 0.021 0.000 2.314 130 Y HA -0.151 4.399 4.550 -0.001 0.000 0.293 130 Y C 2.742 178.700 175.900 0.097 0.000 1.129 130 Y CA 1.532 59.687 58.100 0.091 0.000 1.201 130 Y CB -0.000 38.591 38.460 0.219 0.000 0.999 130 Y HN 0.325 nan 8.280 nan 0.000 0.541 131 Q N 0.539 120.472 119.800 0.221 0.000 2.170 131 Q HA -0.188 4.151 4.340 -0.002 0.000 0.203 131 Q C 1.937 178.002 176.000 0.108 0.000 0.976 131 Q CA 1.321 57.219 55.803 0.158 0.000 0.858 131 Q CB -0.274 28.537 28.738 0.121 0.000 0.907 131 Q HN 0.524 nan 8.270 nan 0.000 0.433 132 K N 0.030 120.470 120.400 0.065 0.000 2.026 132 K HA -0.076 4.243 4.320 -0.002 0.000 0.208 132 K C 2.265 178.889 176.600 0.041 0.000 1.048 132 K CA 1.223 57.533 56.287 0.037 0.000 0.929 132 K CB -0.143 32.358 32.500 0.002 0.000 0.713 132 K HN -0.000 nan 8.250 nan 0.000 0.439 133 V N 1.234 121.169 119.914 0.034 0.000 2.229 133 V HA -0.223 3.896 4.120 -0.002 0.000 0.243 133 V C 2.337 178.496 176.094 0.107 0.000 1.042 133 V CA 1.413 63.732 62.300 0.033 0.000 1.000 133 V CB -0.383 31.432 31.823 -0.014 0.000 0.637 133 V HN 0.085 nan 8.190 nan 0.000 0.446 134 V N 0.225 120.266 119.914 0.211 0.000 2.277 134 V HA -0.388 3.731 4.120 -0.002 0.000 0.253 134 V C 2.645 178.822 176.094 0.138 0.000 1.067 134 V CA 2.567 65.026 62.300 0.265 0.000 1.047 134 V CB -0.922 31.050 31.823 0.249 0.000 0.649 134 V HN 0.606 nan 8.190 nan 0.000 0.447 135 A N -0.569 122.311 122.820 0.100 0.000 1.969 135 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 135 A C 2.348 179.951 177.584 0.031 0.000 1.169 135 A CA 1.707 53.786 52.037 0.070 0.000 0.635 135 A CB -0.966 18.074 19.000 0.067 0.000 0.810 135 A HN 0.580 nan 8.150 nan 0.000 0.445 136 G N -0.607 108.201 108.800 0.013 0.000 2.408 136 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.217 136 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.217 136 G C 1.457 176.290 174.900 -0.112 0.000 1.150 136 G CA 1.138 46.226 45.100 -0.020 0.000 0.776 136 G HN 0.292 nan 8.290 nan 0.000 0.542 137 V N 1.504 121.305 119.914 -0.187 0.000 2.358 137 V HA -0.103 4.016 4.120 -0.002 0.000 0.246 137 V C 3.294 179.072 176.094 -0.526 0.000 1.047 137 V CA 1.930 63.917 62.300 -0.521 0.000 1.035 137 V CB -0.741 30.673 31.823 -0.681 0.000 0.658 137 V HN 0.455 nan 8.190 nan 0.000 0.452 138 A N 0.753 123.437 122.820 -0.227 0.000 1.902 138 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 138 A C 2.078 179.626 177.584 -0.060 0.000 1.181 138 A CA 2.255 54.227 52.037 -0.108 0.000 0.623 138 A CB -0.833 18.227 19.000 0.100 0.000 0.818 138 A HN 0.645 nan 8.150 nan 0.000 0.443 139 N N 0.275 118.969 118.700 -0.010 0.000 2.142 139 N HA -0.053 4.686 4.740 -0.002 0.000 0.186 139 N C 1.674 177.204 175.510 0.033 0.000 1.023 139 N CA 1.996 55.109 53.050 0.106 0.000 0.852 139 N CB -0.362 38.192 38.487 0.112 0.000 0.998 139 N HN 0.319 nan 8.380 nan 0.000 0.424 140 A N 0.545 123.288 122.820 -0.128 0.000 1.930 140 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 140 A C 2.298 179.719 177.584 -0.271 0.000 1.175 140 A CA 0.823 52.760 52.037 -0.166 0.000 0.627 140 A CB -0.778 18.121 19.000 -0.169 0.000 0.815 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 L N -1.048 119.852 121.223 -0.538 0.000 2.201 141 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 141 L C 2.655 179.292 176.870 -0.388 0.000 1.105 141 L CA 1.093 55.516 54.840 -0.695 0.000 0.775 141 L CB -0.326 40.886 42.059 -1.412 0.000 0.913 141 L HN 0.475 nan 8.230 nan 0.000 0.440 142 A N -1.832 120.887 122.820 -0.167 0.000 2.275 142 A HA -0.149 4.169 4.320 -0.002 0.000 0.212 142 A C 1.787 179.122 177.584 -0.414 0.000 1.201 142 A CA 0.389 52.440 52.037 0.024 0.000 0.843 142 A CB -0.611 18.541 19.000 0.253 0.000 0.873 142 A HN 0.527 nan 8.150 nan 0.000 0.492 143 H N 0.768 119.568 119.070 -0.450 0.000 2.357 143 H HA -0.139 4.416 4.556 -0.003 0.000 0.296 143 H C 1.769 176.929 175.328 -0.279 0.000 1.108 143 H CA 2.241 58.050 56.048 -0.399 0.000 1.273 143 H CB 0.127 29.816 29.762 -0.122 0.000 1.367 143 H HN 0.230 nan 8.280 nan 0.000 0.498 144 K N -0.276 119.966 120.400 -0.264 0.000 2.283 144 K HA -0.125 4.194 4.320 -0.002 0.000 0.202 144 K C 1.674 178.127 176.600 -0.244 0.000 1.048 144 K CA 0.856 56.974 56.287 -0.280 0.000 0.948 144 K CB -0.176 32.185 32.500 -0.232 0.000 0.742 144 K HN 0.436 nan 8.250 nan 0.000 0.458 145 Y N 0.695 120.908 120.300 -0.145 0.000 2.184 145 Y HA -0.110 4.439 4.550 -0.002 0.000 0.290 145 Y C 1.529 177.433 175.900 0.007 0.000 1.129 145 Y CA 0.522 58.592 58.100 -0.049 0.000 1.144 145 Y CB -0.898 37.557 38.460 -0.008 0.000 0.995 145 Y HN 0.107 nan 8.280 nan 0.000 0.513 146 H N 0.000 119.130 119.070 0.101 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.058 56.048 0.017 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496