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 1cbl_1_C 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 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.307 62.300 0.013 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 H N 4.123 123.173 119.070 -0.035 0.000 3.092 2 H HA 0.774 5.340 4.556 0.016 0.000 0.308 2 H C -1.408 173.897 175.328 -0.039 0.000 1.047 2 H CA -0.326 55.701 56.048 -0.034 0.000 1.466 2 H CB 1.008 30.755 29.762 -0.026 0.000 1.597 2 H HN 0.681 nan 8.280 nan 0.000 0.512 3 L N 3.553 124.470 121.223 -0.510 0.000 2.331 3 L HA 0.506 4.857 4.340 0.018 0.000 0.275 3 L C 0.550 177.062 176.870 -0.598 0.000 1.022 3 L CA -1.164 53.423 54.840 -0.421 0.000 0.812 3 L CB 1.900 43.812 42.059 -0.246 0.000 1.257 3 L HN 0.637 nan 8.230 nan 0.000 0.435 4 T N -2.183 112.156 114.554 -0.358 0.000 2.882 4 T HA 0.256 4.616 4.350 0.018 0.000 0.287 4 T C -1.978 172.632 174.700 -0.150 0.000 1.014 4 T CA -1.760 60.210 62.100 -0.216 0.000 1.049 4 T CB 1.333 70.144 68.868 -0.094 0.000 1.001 4 T HN 0.334 nan 8.240 nan 0.000 0.525 5 P HA -0.124 nan 4.420 nan 0.000 0.217 5 P C 1.305 178.566 177.300 -0.064 0.000 1.148 5 P CA 1.135 64.193 63.100 -0.071 0.000 0.834 5 P CB 0.127 31.803 31.700 -0.041 0.000 0.783 6 E N -0.813 119.351 120.200 -0.059 0.000 2.152 6 E HA -0.147 4.214 4.350 0.018 0.000 0.192 6 E C 1.891 178.456 176.600 -0.059 0.000 0.983 6 E CA 0.783 57.154 56.400 -0.048 0.000 0.818 6 E CB -0.107 29.571 29.700 -0.036 0.000 0.758 6 E HN 0.312 nan 8.360 nan 0.000 0.467 7 E N 0.283 120.433 120.200 -0.083 0.000 2.046 7 E HA -0.165 4.196 4.350 0.018 0.000 0.190 7 E C 1.972 178.504 176.600 -0.113 0.000 0.982 7 E CA 0.741 57.083 56.400 -0.098 0.000 0.800 7 E CB 0.034 29.660 29.700 -0.124 0.000 0.756 7 E HN 0.028 nan 8.360 nan 0.000 0.449 8 K N 0.955 121.280 120.400 -0.125 0.000 2.032 8 K HA -0.197 4.134 4.320 0.018 0.000 0.209 8 K C 2.378 178.930 176.600 -0.081 0.000 1.048 8 K CA 1.887 58.100 56.287 -0.123 0.000 0.927 8 K CB -0.128 32.298 32.500 -0.123 0.000 0.712 8 K HN 0.096 nan 8.250 nan 0.000 0.441 9 S N 0.235 115.901 115.700 -0.057 0.000 2.370 9 S HA -0.157 4.324 4.470 0.018 0.000 0.226 9 S C 2.181 176.776 174.600 -0.010 0.000 1.033 9 S CA 1.120 59.303 58.200 -0.028 0.000 1.011 9 S CB -0.490 62.695 63.200 -0.025 0.000 0.852 9 S HN 0.407 nan 8.310 nan 0.000 0.457 10 A N 1.474 124.283 122.820 -0.017 0.000 1.877 10 A HA 0.082 4.413 4.320 0.018 0.000 0.216 10 A C 2.473 180.091 177.584 0.058 0.000 1.186 10 A CA 1.632 53.675 52.037 0.009 0.000 0.620 10 A CB -1.211 17.785 19.000 -0.007 0.000 0.822 10 A HN 0.458 nan 8.150 nan 0.000 0.443 11 V N 0.642 120.555 119.914 -0.001 0.000 2.261 11 V HA -0.259 3.872 4.120 0.018 0.000 0.246 11 V C 3.039 179.200 176.094 0.111 0.000 1.047 11 V CA 2.614 64.891 62.300 -0.039 0.000 1.015 11 V CB -1.319 30.302 31.823 -0.335 0.000 0.642 11 V HN 0.841 nan 8.190 nan 0.000 0.446 12 T N -1.462 113.121 114.554 0.049 0.000 2.951 12 T HA -0.033 4.328 4.350 0.018 0.000 0.268 12 T C 1.849 176.649 174.700 0.166 0.000 1.073 12 T CA 1.236 63.405 62.100 0.115 0.000 1.134 12 T CB -0.338 68.553 68.868 0.038 0.000 0.884 12 T HN 0.451 nan 8.240 nan 0.000 0.479 13 A N 1.279 124.165 122.820 0.110 0.000 1.898 13 A HA 0.228 4.559 4.320 0.018 0.000 0.216 13 A C 2.269 179.901 177.584 0.079 0.000 1.181 13 A CA 1.276 53.362 52.037 0.082 0.000 0.620 13 A CB -0.783 18.242 19.000 0.042 0.000 0.819 13 A HN 0.483 nan 8.150 nan 0.000 0.442 14 L N -1.631 119.647 121.223 0.092 0.000 2.131 14 L HA -0.024 4.327 4.340 0.018 0.000 0.206 14 L C 2.265 179.166 176.870 0.051 0.000 1.087 14 L CA 1.123 55.919 54.840 -0.075 0.000 0.767 14 L CB -0.307 41.656 42.059 -0.160 0.000 0.917 14 L HN 0.687 nan 8.230 nan 0.000 0.441 15 W N 0.483 121.840 121.300 0.095 0.000 2.350 15 W HA -0.156 4.515 4.660 0.018 0.000 0.289 15 W C 1.834 178.430 176.519 0.128 0.000 1.215 15 W CA 1.276 58.713 57.345 0.153 0.000 1.236 15 W CB -0.247 29.333 29.460 0.200 0.000 1.130 15 W HN 0.378 nan 8.180 nan 0.000 0.541 16 G N 0.605 109.507 108.800 0.170 0.000 2.498 16 G HA2 -0.266 3.705 3.960 0.018 0.000 0.219 16 G HA3 -0.266 3.705 3.960 0.018 0.000 0.219 16 G C 1.445 176.365 174.900 0.033 0.000 1.119 16 G CA 0.600 45.749 45.100 0.082 0.000 0.766 16 G HN 0.271 nan 8.290 nan 0.000 0.552 17 K N -0.256 120.188 120.400 0.073 0.000 2.393 17 K HA 0.215 4.546 4.320 0.018 0.000 0.193 17 K C 0.176 176.886 176.600 0.184 0.000 1.026 17 K CA -0.318 56.070 56.287 0.168 0.000 1.064 17 K CB 0.932 33.637 32.500 0.342 0.000 0.833 17 K HN 0.108 nan 8.250 nan 0.000 0.521 18 V N 3.005 122.920 119.914 0.002 0.000 2.508 18 V HA -0.021 4.110 4.120 0.018 0.000 0.281 18 V C 0.234 176.169 176.094 -0.264 0.000 1.041 18 V CA -0.466 61.718 62.300 -0.193 0.000 1.016 18 V CB 0.717 32.095 31.823 -0.741 0.000 0.984 18 V HN 0.231 nan 8.190 nan 0.000 0.478 19 N N 4.647 123.196 118.700 -0.250 0.000 2.663 19 N HA 0.060 4.811 4.740 0.018 0.000 0.250 19 N C 0.955 176.323 175.510 -0.236 0.000 1.129 19 N CA 0.048 52.971 53.050 -0.212 0.000 0.995 19 N CB 1.144 39.508 38.487 -0.206 0.000 1.324 19 N HN 0.557 nan 8.380 nan 0.000 0.512 20 V N 0.691 120.476 119.914 -0.215 0.000 2.469 20 V HA -0.181 3.950 4.120 0.018 0.000 0.251 20 V C 1.432 177.472 176.094 -0.090 0.000 1.064 20 V CA 1.715 63.923 62.300 -0.153 0.000 1.066 20 V CB -0.393 31.399 31.823 -0.051 0.000 0.667 20 V HN 0.296 nan 8.190 nan 0.000 0.461 21 D N 0.131 120.482 120.400 -0.081 0.000 2.149 21 D HA -0.165 4.486 4.640 0.018 0.000 0.198 21 D C 2.180 178.430 176.300 -0.082 0.000 0.990 21 D CA 1.959 55.923 54.000 -0.060 0.000 0.839 21 D CB -0.043 40.726 40.800 -0.051 0.000 0.948 21 D HN 0.786 nan 8.370 nan 0.000 0.460 22 E N -0.402 119.725 120.200 -0.123 0.000 2.057 22 E HA -0.050 4.310 4.350 0.018 0.000 0.190 22 E C 2.086 178.581 176.600 -0.175 0.000 0.969 22 E CA 0.231 56.541 56.400 -0.151 0.000 0.812 22 E CB 0.281 29.864 29.700 -0.194 0.000 0.777 22 E HN -0.028 nan 8.360 nan 0.000 0.455 23 V N 0.955 120.739 119.914 -0.217 0.000 2.490 23 V HA -0.188 3.943 4.120 0.018 0.000 0.250 23 V C 2.336 178.354 176.094 -0.126 0.000 1.061 23 V CA 1.840 64.013 62.300 -0.211 0.000 1.064 23 V CB -0.842 30.820 31.823 -0.269 0.000 0.670 23 V HN 0.460 nan 8.190 nan 0.000 0.461 24 G N 0.288 109.038 108.800 -0.084 0.000 2.446 24 G HA2 -0.185 3.786 3.960 0.018 0.000 0.217 24 G HA3 -0.185 3.786 3.960 0.018 0.000 0.217 24 G C 1.630 176.502 174.900 -0.046 0.000 1.168 24 G CA 0.971 46.049 45.100 -0.036 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.551 25 G N 0.315 109.079 108.800 -0.060 0.000 2.408 25 G HA2 -0.104 3.866 3.960 0.018 0.000 0.217 25 G HA3 -0.104 3.866 3.960 0.018 0.000 0.217 25 G C 1.631 176.485 174.900 -0.077 0.000 1.150 25 G CA 1.275 46.340 45.100 -0.058 0.000 0.776 25 G HN 0.493 nan 8.290 nan 0.000 0.542 26 E N 0.746 120.884 120.200 -0.105 0.000 2.072 26 E HA 0.094 4.455 4.350 0.018 0.000 0.191 26 E C 2.690 179.221 176.600 -0.116 0.000 0.985 26 E CA 1.293 57.615 56.400 -0.130 0.000 0.801 26 E CB -0.408 29.184 29.700 -0.180 0.000 0.750 26 E HN 0.274 nan 8.360 nan 0.000 0.452 27 A N 0.398 123.161 122.820 -0.096 0.000 1.855 27 A HA -0.127 4.203 4.320 0.018 0.000 0.215 27 A C 2.208 179.770 177.584 -0.037 0.000 1.191 27 A CA 1.503 53.502 52.037 -0.063 0.000 0.613 27 A CB -0.877 18.095 19.000 -0.048 0.000 0.829 27 A HN 0.372 nan 8.150 nan 0.000 0.442 28 L N -0.046 121.155 121.223 -0.036 0.000 2.056 28 L HA 0.008 4.359 4.340 0.018 0.000 0.207 28 L C 2.420 179.243 176.870 -0.079 0.000 1.078 28 L CA 2.239 57.051 54.840 -0.047 0.000 0.749 28 L CB -0.863 41.167 42.059 -0.049 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 G N -0.981 107.773 108.800 -0.077 0.000 2.404 29 G HA2 -0.234 3.736 3.960 0.018 0.000 0.215 29 G HA3 -0.234 3.736 3.960 0.018 0.000 0.215 29 G C 1.737 176.589 174.900 -0.079 0.000 1.174 29 G CA 0.647 45.700 45.100 -0.078 0.000 0.780 29 G HN 0.353 nan 8.290 nan 0.000 0.537 30 R N -0.573 119.877 120.500 -0.082 0.000 2.120 30 R HA 0.001 4.352 4.340 0.018 0.000 0.234 30 R C 2.470 178.734 176.300 -0.060 0.000 1.123 30 R CA 0.971 57.019 56.100 -0.088 0.000 0.975 30 R CB -0.461 29.782 30.300 -0.096 0.000 0.866 30 R HN 0.371 nan 8.270 nan 0.000 0.446 31 L N 1.159 122.379 121.223 -0.006 0.000 2.012 31 L HA -0.176 4.175 4.340 0.018 0.000 0.210 31 L C 1.942 178.810 176.870 -0.003 0.000 1.073 31 L CA 1.726 56.611 54.840 0.075 0.000 0.748 31 L CB -0.305 41.797 42.059 0.072 0.000 0.891 31 L HN 0.136 nan 8.230 nan 0.000 0.431 32 L N -1.832 119.362 121.223 -0.048 0.000 2.141 32 L HA -0.165 4.186 4.340 0.018 0.000 0.209 32 L C 2.316 179.124 176.870 -0.104 0.000 1.094 32 L CA 0.779 55.580 54.840 -0.065 0.000 0.763 32 L CB -0.611 41.411 42.059 -0.061 0.000 0.908 32 L HN 0.165 nan 8.230 nan 0.000 0.437 33 V N -0.994 118.850 119.914 -0.116 0.000 2.379 33 V HA -0.145 3.986 4.120 0.018 0.000 0.243 33 V C 2.299 178.266 176.094 -0.211 0.000 1.035 33 V CA 1.097 63.317 62.300 -0.132 0.000 1.035 33 V CB 0.160 31.917 31.823 -0.110 0.000 0.673 33 V HN 0.158 nan 8.190 nan 0.000 0.457 34 V N -1.674 118.059 119.914 -0.302 0.000 2.488 34 V HA -0.072 4.059 4.120 0.018 0.000 0.246 34 V C 0.693 176.300 176.094 -0.811 0.000 1.046 34 V CA 1.202 63.166 62.300 -0.560 0.000 1.053 34 V CB -0.522 30.891 31.823 -0.683 0.000 0.679 34 V HN 0.580 nan 8.190 nan 0.000 0.458 35 Y N 0.552 120.597 120.300 -0.424 0.000 2.748 35 Y HA 0.389 4.960 4.550 0.036 0.000 0.359 35 Y C -1.674 173.571 175.900 -1.091 0.000 1.030 35 Y CA -2.974 54.509 58.100 -1.030 0.000 1.169 35 Y CB 0.660 38.549 38.460 -0.951 0.000 1.127 35 Y HN 0.122 nan 8.280 nan 0.000 0.644 36 P HA -0.184 nan 4.420 nan 0.000 0.223 36 P C 1.039 178.293 177.300 -0.077 0.000 1.144 36 P CA 1.442 64.417 63.100 -0.208 0.000 0.783 36 P CB -0.058 31.605 31.700 -0.060 0.000 0.771 37 W N 0.969 122.342 121.300 0.121 0.000 2.465 37 W HA -0.073 4.595 4.660 0.013 0.000 0.268 37 W C 1.702 178.298 176.519 0.130 0.000 1.242 37 W CA 1.485 58.883 57.345 0.089 0.000 1.248 37 W CB -2.501 27.005 29.460 0.077 0.000 1.118 37 W HN -0.054 nan 8.180 nan 0.000 0.587 38 T N -1.621 112.898 114.554 -0.059 0.000 3.007 38 T HA -0.172 4.189 4.350 0.018 0.000 0.270 38 T C 1.537 176.427 174.700 0.318 0.000 1.107 38 T CA 1.482 63.718 62.100 0.226 0.000 1.118 38 T CB -0.519 68.407 68.868 0.096 0.000 0.889 38 T HN 0.444 nan 8.240 nan 0.000 0.506 39 Q N 1.115 121.016 119.800 0.168 0.000 2.170 39 Q HA -0.140 4.210 4.340 0.018 0.000 0.203 39 Q C 2.665 178.730 176.000 0.108 0.000 0.976 39 Q CA 1.470 57.375 55.803 0.171 0.000 0.858 39 Q CB -0.308 28.477 28.738 0.079 0.000 0.907 39 Q HN 0.738 nan 8.270 nan 0.000 0.433 40 R N 0.092 120.596 120.500 0.007 0.000 2.139 40 R HA -0.173 4.178 4.340 0.018 0.000 0.243 40 R C 1.418 177.500 176.300 -0.363 0.000 1.145 40 R CA 1.659 57.651 56.100 -0.180 0.000 0.976 40 R CB -0.682 29.465 30.300 -0.255 0.000 0.866 40 R HN 0.209 nan 8.270 nan 0.000 0.449 41 F N 0.171 119.945 119.950 -0.294 0.000 2.604 41 F HA 0.071 4.605 4.527 0.013 0.000 0.298 41 F C 0.805 176.032 175.800 -0.955 0.000 1.131 41 F CA 0.735 58.346 58.000 -0.647 0.000 1.457 41 F CB 0.116 38.528 39.000 -0.979 0.000 1.095 41 F HN -0.072 nan 8.300 nan 0.000 0.574 42 F N -0.574 119.264 119.950 -0.187 0.000 2.764 42 F HA 0.162 4.698 4.527 0.014 0.000 0.310 42 F C 1.728 177.347 175.800 -0.302 0.000 1.124 42 F CA -0.761 56.915 58.000 -0.540 0.000 1.252 42 F CB -0.847 37.683 39.000 -0.784 0.000 1.010 42 F HN 0.014 nan 8.300 nan 0.000 0.518 43 E N 0.008 120.179 120.200 -0.049 0.000 2.267 43 E HA -0.210 4.151 4.350 0.018 0.000 0.197 43 E C 1.632 178.273 176.600 0.068 0.000 0.998 43 E CA 1.605 58.011 56.400 0.011 0.000 0.830 43 E CB -0.395 29.291 29.700 -0.024 0.000 0.751 43 E HN 0.375 nan 8.360 nan 0.000 0.491 44 S N -0.467 115.292 115.700 0.098 0.000 2.650 44 S HA 0.052 4.533 4.470 0.018 0.000 0.219 44 S C 0.995 175.800 174.600 0.341 0.000 0.960 44 S CA -0.341 57.965 58.200 0.177 0.000 0.925 44 S CB -0.248 63.054 63.200 0.169 0.000 0.775 44 S HN 0.145 nan 8.310 nan 0.000 0.525 45 F N 2.560 122.561 119.950 0.084 0.000 2.797 45 F HA 0.441 4.981 4.527 0.021 0.000 0.302 45 F C 1.818 177.644 175.800 0.042 0.000 1.130 45 F CA -0.404 57.638 58.000 0.070 0.000 1.387 45 F CB -0.427 38.623 39.000 0.083 0.000 1.107 45 F HN 0.506 nan 8.300 nan 0.000 0.577 46 G N 0.026 108.956 108.800 0.216 0.000 2.408 46 G HA2 -0.201 3.770 3.960 0.018 0.000 0.204 46 G HA3 -0.201 3.770 3.960 0.018 0.000 0.204 46 G C -1.064 173.896 174.900 0.099 0.000 1.186 46 G CA -0.529 44.644 45.100 0.121 0.000 1.139 46 G HN 0.091 nan 8.290 nan 0.000 0.563 47 D N 1.095 121.537 120.400 0.070 0.000 2.339 47 D HA 0.491 5.142 4.640 0.018 0.000 0.256 47 D C 1.208 177.541 176.300 0.055 0.000 1.214 47 D CA 0.079 54.109 54.000 0.051 0.000 0.877 47 D CB 0.271 41.091 40.800 0.033 0.000 1.111 47 D HN 0.440 nan 8.370 nan 0.000 0.478 48 L N 3.099 124.352 121.223 0.050 0.000 3.168 48 L HA 0.085 4.435 4.340 0.018 0.000 0.277 48 L C 1.870 178.754 176.870 0.022 0.000 1.245 48 L CA -0.152 54.713 54.840 0.041 0.000 1.035 48 L CB 0.146 42.237 42.059 0.054 0.000 1.399 48 L HN 0.375 nan 8.230 nan 0.000 0.580 49 S N -1.024 114.688 115.700 0.020 0.000 2.383 49 S HA -0.061 4.420 4.470 0.018 0.000 0.227 49 S C 1.119 175.721 174.600 0.003 0.000 1.026 49 S CA 1.011 59.219 58.200 0.012 0.000 0.981 49 S CB -0.395 62.813 63.200 0.013 0.000 0.818 49 S HN 0.483 nan 8.310 nan 0.000 0.472 50 T N -2.546 112.008 114.554 -0.000 0.000 2.926 50 T HA 0.610 4.971 4.350 0.018 0.000 0.289 50 T C -2.600 172.091 174.700 -0.015 0.000 1.054 50 T CA -1.986 60.109 62.100 -0.008 0.000 1.015 50 T CB 1.456 70.320 68.868 -0.006 0.000 1.167 50 T HN -0.165 nan 8.240 nan 0.000 0.526 51 P HA -0.053 nan 4.420 nan 0.000 0.216 51 P C 0.838 178.120 177.300 -0.029 0.000 1.150 51 P CA 1.042 64.123 63.100 -0.033 0.000 0.837 51 P CB 0.021 31.698 31.700 -0.038 0.000 0.786 52 D N -0.756 119.631 120.400 -0.022 0.000 2.117 52 D HA -0.088 4.562 4.640 0.018 0.000 0.198 52 D C 2.060 178.351 176.300 -0.014 0.000 0.982 52 D CA 1.456 55.445 54.000 -0.019 0.000 0.828 52 D CB -0.895 39.896 40.800 -0.015 0.000 0.967 52 D HN 0.031 nan 8.370 nan 0.000 0.464 53 A N 0.832 123.648 122.820 -0.008 0.000 1.873 53 A HA -0.191 4.139 4.320 0.018 0.000 0.218 53 A C 2.543 180.130 177.584 0.005 0.000 1.193 53 A CA 1.806 53.844 52.037 0.002 0.000 0.629 53 A CB -0.914 18.090 19.000 0.008 0.000 0.826 53 A HN 0.146 nan 8.150 nan 0.000 0.447 54 V N 0.220 120.132 119.914 -0.003 0.000 2.223 54 V HA -0.308 3.823 4.120 0.018 0.000 0.244 54 V C 2.740 178.823 176.094 -0.017 0.000 1.045 54 V CA 2.105 64.401 62.300 -0.007 0.000 1.000 54 V CB -0.805 31.003 31.823 -0.025 0.000 0.635 54 V HN 0.528 nan 8.190 nan 0.000 0.445 55 M N 0.802 120.383 119.600 -0.031 0.000 2.082 55 M HA -0.134 4.357 4.480 0.018 0.000 0.258 55 M C 2.172 178.452 176.300 -0.034 0.000 1.069 55 M CA 2.384 57.659 55.300 -0.041 0.000 1.102 55 M CB -1.771 30.799 32.600 -0.051 0.000 1.336 55 M HN 0.489 nan 8.290 nan 0.000 0.404 56 G N 0.184 108.969 108.800 -0.026 0.000 2.985 56 G HA2 -0.087 3.884 3.960 0.018 0.000 0.209 56 G HA3 -0.087 3.884 3.960 0.018 0.000 0.209 56 G C 0.623 175.512 174.900 -0.018 0.000 1.165 56 G CA -0.278 44.807 45.100 -0.024 0.000 0.776 56 G HN 0.448 nan 8.290 nan 0.000 0.541 57 N N 1.347 120.042 118.700 -0.007 0.000 2.411 57 N HA 0.039 4.790 4.740 0.018 0.000 0.265 57 N C -1.416 174.082 175.510 -0.020 0.000 1.266 57 N CA -1.068 51.983 53.050 0.002 0.000 0.889 57 N CB 1.869 40.380 38.487 0.040 0.000 1.069 57 N HN -0.062 nan 8.380 nan 0.000 0.476 58 P HA -0.089 nan 4.420 nan 0.000 0.218 58 P C 0.964 178.197 177.300 -0.112 0.000 1.149 58 P CA 1.200 64.261 63.100 -0.064 0.000 0.817 58 P CB 0.360 32.023 31.700 -0.061 0.000 0.785 59 K N -0.535 119.748 120.400 -0.195 0.000 2.155 59 K HA 0.006 4.337 4.320 0.018 0.000 0.203 59 K C 2.015 178.454 176.600 -0.268 0.000 1.052 59 K CA 0.792 56.794 56.287 -0.476 0.000 0.948 59 K CB -1.038 30.834 32.500 -1.045 0.000 0.728 59 K HN 0.098 nan 8.250 nan 0.000 0.448 60 V N 2.183 122.104 119.914 0.011 0.000 2.307 60 V HA -0.231 3.899 4.120 0.018 0.000 0.245 60 V C 2.298 178.427 176.094 0.058 0.000 1.045 60 V CA 1.666 64.046 62.300 0.133 0.000 1.024 60 V CB -0.340 31.524 31.823 0.069 0.000 0.651 60 V HN 0.307 nan 8.190 nan 0.000 0.449 61 K N 0.326 120.728 120.400 0.003 0.000 2.032 61 K HA -0.159 4.171 4.320 0.018 0.000 0.209 61 K C 2.310 178.909 176.600 -0.001 0.000 1.048 61 K CA 1.603 57.883 56.287 -0.013 0.000 0.927 61 K CB -0.480 32.002 32.500 -0.030 0.000 0.712 61 K HN 0.471 nan 8.250 nan 0.000 0.441 62 A N 1.085 123.901 122.820 -0.006 0.000 1.902 62 A HA -0.218 4.113 4.320 0.018 0.000 0.217 62 A C 1.998 179.620 177.584 0.063 0.000 1.181 62 A CA 1.794 53.835 52.037 0.007 0.000 0.623 62 A CB -0.751 18.233 19.000 -0.027 0.000 0.818 62 A HN 0.361 nan 8.150 nan 0.000 0.443 63 H N -0.375 118.713 119.070 0.031 0.000 2.389 63 H HA 0.004 4.569 4.556 0.016 0.000 0.299 63 H C 2.165 177.559 175.328 0.110 0.000 1.081 63 H CA 1.657 57.783 56.048 0.130 0.000 1.345 63 H CB -0.508 29.439 29.762 0.309 0.000 1.393 63 H HN 0.354 nan 8.280 nan 0.000 0.520 64 G N 0.640 109.448 108.800 0.013 0.000 2.432 64 G HA2 -0.269 3.702 3.960 0.018 0.000 0.219 64 G HA3 -0.269 3.702 3.960 0.018 0.000 0.219 64 G C 1.772 176.654 174.900 -0.030 0.000 1.135 64 G CA 0.719 45.802 45.100 -0.029 0.000 0.767 64 G HN 0.268 nan 8.290 nan 0.000 0.550 65 K N 1.071 121.459 120.400 -0.019 0.000 2.097 65 K HA 0.005 4.336 4.320 0.018 0.000 0.205 65 K C 2.342 178.950 176.600 0.015 0.000 1.050 65 K CA 1.020 57.309 56.287 0.003 0.000 0.938 65 K CB -0.321 32.180 32.500 0.002 0.000 0.718 65 K HN 0.270 nan 8.250 nan 0.000 0.442 66 K N 0.222 120.603 120.400 -0.032 0.000 1.985 66 K HA -0.090 4.241 4.320 0.018 0.000 0.210 66 K C 2.139 178.735 176.600 -0.007 0.000 1.047 66 K CA 1.467 57.738 56.287 -0.026 0.000 0.932 66 K CB -0.281 32.172 32.500 -0.079 0.000 0.716 66 K HN -0.092 nan 8.250 nan 0.000 0.439 67 V N 1.784 121.637 119.914 -0.101 0.000 2.282 67 V HA -0.266 3.865 4.120 0.018 0.000 0.249 67 V C 2.294 178.490 176.094 0.170 0.000 1.057 67 V CA 1.647 63.961 62.300 0.024 0.000 1.032 67 V CB -0.391 31.433 31.823 0.002 0.000 0.645 67 V HN 0.249 nan 8.190 nan 0.000 0.447 68 L N 0.658 121.981 121.223 0.165 0.000 2.141 68 L HA -0.015 4.336 4.340 0.018 0.000 0.209 68 L C 2.364 179.441 176.870 0.345 0.000 1.094 68 L CA 2.028 57.037 54.840 0.281 0.000 0.763 68 L CB -1.034 41.144 42.059 0.199 0.000 0.908 68 L HN 0.330 nan 8.230 nan 0.000 0.437 69 G N -1.388 107.551 108.800 0.231 0.000 2.418 69 G HA2 -0.254 3.717 3.960 0.018 0.000 0.217 69 G HA3 -0.254 3.717 3.960 0.018 0.000 0.217 69 G C 1.648 176.698 174.900 0.250 0.000 1.158 69 G CA 0.685 45.918 45.100 0.223 0.000 0.771 69 G HN 0.526 nan 8.290 nan 0.000 0.545 70 A N 0.179 123.143 122.820 0.240 0.000 1.902 70 A HA 0.079 4.410 4.320 0.018 0.000 0.217 70 A C 2.174 179.959 177.584 0.334 0.000 1.181 70 A CA 1.411 53.618 52.037 0.283 0.000 0.623 70 A CB -0.555 18.589 19.000 0.240 0.000 0.818 70 A HN 0.300 nan 8.150 nan 0.000 0.443 71 F N 1.368 121.438 119.950 0.199 0.000 2.095 71 F HA -0.177 4.358 4.527 0.012 0.000 0.298 71 F C 2.736 178.559 175.800 0.037 0.000 1.104 71 F CA 1.840 59.920 58.000 0.134 0.000 1.232 71 F CB -0.316 38.736 39.000 0.086 0.000 0.987 71 F HN 0.214 nan 8.300 nan 0.000 0.475 72 S N -0.608 115.315 115.700 0.372 0.000 2.383 72 S HA -0.263 4.218 4.470 0.018 0.000 0.229 72 S C 1.661 176.317 174.600 0.094 0.000 1.030 72 S CA 1.602 59.944 58.200 0.236 0.000 1.002 72 S CB -0.542 62.950 63.200 0.486 0.000 0.829 72 S HN 0.486 nan 8.310 nan 0.000 0.467 73 D N 0.898 121.377 120.400 0.131 0.000 2.144 73 D HA -0.006 4.645 4.640 0.018 0.000 0.200 73 D C 2.083 178.392 176.300 0.015 0.000 0.978 73 D CA 1.178 55.236 54.000 0.097 0.000 0.833 73 D CB -0.594 40.271 40.800 0.109 0.000 0.961 73 D HN 0.345 nan 8.370 nan 0.000 0.470 74 G N 0.356 109.115 108.800 -0.069 0.000 2.418 74 G HA2 -0.217 3.754 3.960 0.018 0.000 0.217 74 G HA3 -0.217 3.754 3.960 0.018 0.000 0.217 74 G C 1.707 176.508 174.900 -0.164 0.000 1.158 74 G CA 0.389 45.371 45.100 -0.196 0.000 0.771 74 G HN 0.337 nan 8.290 nan 0.000 0.545 75 L N 0.475 121.596 121.223 -0.169 0.000 2.131 75 L HA -0.058 4.293 4.340 0.018 0.000 0.210 75 L C 3.153 179.882 176.870 -0.235 0.000 1.092 75 L CA 0.951 55.660 54.840 -0.219 0.000 0.759 75 L CB -0.135 41.717 42.059 -0.345 0.000 0.903 75 L HN 0.347 nan 8.230 nan 0.000 0.435 76 A N -1.774 120.867 122.820 -0.299 0.000 2.178 76 A HA -0.055 4.276 4.320 0.018 0.000 0.211 76 A C 0.624 177.724 177.584 -0.806 0.000 1.157 76 A CA 0.462 52.196 52.037 -0.505 0.000 0.780 76 A CB -0.451 18.204 19.000 -0.574 0.000 0.828 76 A HN 0.549 nan 8.150 nan 0.000 0.476 77 H N -1.019 117.963 119.070 -0.146 0.000 2.591 77 H HA 0.372 4.939 4.556 0.017 0.000 0.241 77 H C 0.845 176.074 175.328 -0.166 0.000 1.292 77 H CA -0.393 55.556 56.048 -0.164 0.000 1.022 77 H CB 0.207 29.835 29.762 -0.223 0.000 1.875 77 H HN 0.205 nan 8.280 nan 0.000 0.570 78 L N 1.007 122.163 121.223 -0.113 0.000 2.261 78 L HA -0.173 4.178 4.340 0.018 0.000 0.216 78 L C 1.821 178.652 176.870 -0.064 0.000 1.114 78 L CA 1.411 56.194 54.840 -0.096 0.000 0.777 78 L CB -0.038 41.952 42.059 -0.115 0.000 0.910 78 L HN 0.643 nan 8.230 nan 0.000 0.440 79 D N -1.262 119.109 120.400 -0.049 0.000 2.347 79 D HA -0.173 4.477 4.640 0.018 0.000 0.213 79 D C 0.857 177.132 176.300 -0.041 0.000 0.985 79 D CA 0.509 54.489 54.000 -0.033 0.000 0.879 79 D CB -0.102 40.684 40.800 -0.024 0.000 0.919 79 D HN 0.405 nan 8.370 nan 0.000 0.526 80 N N 0.228 118.894 118.700 -0.057 0.000 2.651 80 N HA 0.104 4.855 4.740 0.018 0.000 0.277 80 N C 0.824 176.244 175.510 -0.149 0.000 1.787 80 N CA -0.157 52.837 53.050 -0.093 0.000 0.818 80 N CB 0.490 38.922 38.487 -0.091 0.000 1.316 80 N HN -0.067 nan 8.380 nan 0.000 0.503 81 L N 0.442 121.584 121.223 -0.134 0.000 2.083 81 L HA -0.118 4.233 4.340 0.018 0.000 0.209 81 L C 2.617 179.396 176.870 -0.150 0.000 1.083 81 L CA 1.114 55.855 54.840 -0.166 0.000 0.752 81 L CB -0.223 41.811 42.059 -0.043 0.000 0.899 81 L HN 0.351 nan 8.230 nan 0.000 0.433 82 K N 0.424 120.734 120.400 -0.149 0.000 2.057 82 K HA -0.157 4.173 4.320 0.018 0.000 0.207 82 K C 2.008 178.483 176.600 -0.208 0.000 1.049 82 K CA 1.553 57.705 56.287 -0.225 0.000 0.931 82 K CB -0.262 32.034 32.500 -0.340 0.000 0.714 82 K HN 0.331 nan 8.250 nan 0.000 0.440 83 G N 0.157 108.841 108.800 -0.193 0.000 2.414 83 G HA2 -0.218 3.753 3.960 0.018 0.000 0.215 83 G HA3 -0.218 3.753 3.960 0.018 0.000 0.215 83 G C 1.461 176.230 174.900 -0.218 0.000 1.188 83 G CA 1.313 46.307 45.100 -0.176 0.000 0.783 83 G HN 0.331 nan 8.290 nan 0.000 0.537 84 T N 0.898 115.255 114.554 -0.329 0.000 2.737 84 T HA -0.101 4.260 4.350 0.018 0.000 0.269 84 T C 1.527 175.922 174.700 -0.508 0.000 1.040 84 T CA 1.005 62.800 62.100 -0.509 0.000 1.142 84 T CB -0.256 68.172 68.868 -0.733 0.000 0.861 84 T HN 0.184 nan 8.240 nan 0.000 0.456 85 F N 0.531 120.388 119.950 -0.155 0.000 2.641 85 F HA 0.560 5.100 4.527 0.022 0.000 0.302 85 F C 1.884 177.610 175.800 -0.123 0.000 1.098 85 F CA -1.280 56.630 58.000 -0.151 0.000 1.318 85 F CB -0.920 37.955 39.000 -0.208 0.000 1.035 85 F HN 0.074 nan 8.300 nan 0.000 0.551 86 A N 0.411 123.240 122.820 0.015 0.000 1.884 86 A HA -0.309 4.022 4.320 0.018 0.000 0.219 86 A C 2.424 180.026 177.584 0.030 0.000 1.197 86 A CA 2.965 55.003 52.037 0.002 0.000 0.637 86 A CB -1.272 17.705 19.000 -0.040 0.000 0.827 86 A HN 0.402 nan 8.150 nan 0.000 0.450 87 T N -2.467 112.108 114.554 0.035 0.000 2.942 87 T HA 0.101 4.462 4.350 0.018 0.000 0.265 87 T C 1.836 176.580 174.700 0.074 0.000 1.062 87 T CA 1.122 63.246 62.100 0.041 0.000 1.139 87 T CB -0.404 68.481 68.868 0.028 0.000 0.883 87 T HN 0.275 nan 8.240 nan 0.000 0.468 88 L N 1.067 122.363 121.223 0.122 0.000 2.093 88 L HA -0.029 4.322 4.340 0.018 0.000 0.208 88 L C 3.179 180.140 176.870 0.151 0.000 1.085 88 L CA 1.229 56.174 54.840 0.175 0.000 0.755 88 L CB -0.618 41.544 42.059 0.170 0.000 0.904 88 L HN 0.374 nan 8.230 nan 0.000 0.435 89 S N -0.071 115.652 115.700 0.038 0.000 2.356 89 S HA -0.220 4.261 4.470 0.018 0.000 0.223 89 S C 1.780 176.359 174.600 -0.036 0.000 1.032 89 S CA 1.587 59.763 58.200 -0.041 0.000 1.005 89 S CB -0.058 63.114 63.200 -0.047 0.000 0.867 89 S HN 0.440 nan 8.310 nan 0.000 0.449 90 E N 0.441 120.631 120.200 -0.017 0.000 2.085 90 E HA -0.165 4.196 4.350 0.018 0.000 0.194 90 E C 2.082 178.653 176.600 -0.047 0.000 0.994 90 E CA 1.378 57.751 56.400 -0.045 0.000 0.801 90 E CB -0.321 29.364 29.700 -0.024 0.000 0.743 90 E HN 0.431 nan 8.360 nan 0.000 0.453 91 L N 0.603 121.823 121.223 -0.005 0.000 1.989 91 L HA -0.219 4.132 4.340 0.018 0.000 0.211 91 L C 1.953 178.771 176.870 -0.086 0.000 1.071 91 L CA 2.085 56.898 54.840 -0.046 0.000 0.749 91 L CB -0.427 41.614 42.059 -0.031 0.000 0.890 91 L HN 0.098 nan 8.230 nan 0.000 0.431 92 H N -1.886 117.158 119.070 -0.044 0.000 2.395 92 H HA -0.059 4.509 4.556 0.019 0.000 0.299 92 H C 2.241 177.533 175.328 -0.060 0.000 1.070 92 H CA 1.809 57.862 56.048 0.008 0.000 1.356 92 H CB -0.426 29.440 29.762 0.173 0.000 1.401 92 H HN 0.422 nan 8.280 nan 0.000 0.524 93 C N 0.081 119.308 119.300 -0.122 0.000 2.544 93 C HA -0.042 4.429 4.460 0.018 0.000 0.280 93 C C 2.224 177.047 174.990 -0.278 0.000 1.295 93 C CA 0.621 59.354 59.018 -0.474 0.000 1.702 93 C CB -0.135 27.045 27.740 -0.932 0.000 2.090 93 C HN 0.603 nan 8.230 nan 0.000 0.493 94 D N 0.720 120.972 120.400 -0.246 0.000 2.120 94 D HA -0.055 4.596 4.640 0.018 0.000 0.202 94 D C 2.267 178.365 176.300 -0.336 0.000 0.972 94 D CA 1.090 54.962 54.000 -0.212 0.000 0.837 94 D CB -0.305 40.429 40.800 -0.110 0.000 0.989 94 D HN 0.457 nan 8.370 nan 0.000 0.469 95 K N 0.192 120.433 120.400 -0.265 0.000 2.121 95 K HA 0.181 4.511 4.320 0.018 0.000 0.203 95 K C 2.367 178.824 176.600 -0.238 0.000 1.041 95 K CA 0.092 56.247 56.287 -0.220 0.000 0.969 95 K CB -0.126 32.303 32.500 -0.119 0.000 0.799 95 K HN 0.121 nan 8.250 nan 0.000 0.456 96 L N -0.081 121.035 121.223 -0.178 0.000 2.240 96 L HA -0.025 4.326 4.340 0.018 0.000 0.211 96 L C -0.074 176.877 176.870 0.134 0.000 1.106 96 L CA 0.652 55.468 54.840 -0.039 0.000 0.793 96 L CB -0.611 41.389 42.059 -0.099 0.000 0.927 96 L HN 0.433 nan 8.230 nan 0.000 0.446 97 H N -1.727 117.453 119.070 0.183 0.000 2.756 97 H HA -0.109 4.457 4.556 0.016 0.000 0.315 97 H C -0.323 175.205 175.328 0.334 0.000 1.210 97 H CA -0.286 55.928 56.048 0.276 0.000 1.150 97 H CB -1.714 28.165 29.762 0.194 0.000 1.463 97 H HN 0.017 nan 8.280 nan 0.000 0.427 98 V N 1.079 121.170 119.914 0.295 0.000 2.508 98 V HA -0.005 4.126 4.120 0.018 0.000 0.281 98 V C 1.043 177.139 176.094 0.004 0.000 1.041 98 V CA -0.172 62.091 62.300 -0.062 0.000 1.016 98 V CB 1.170 32.743 31.823 -0.418 0.000 0.984 98 V HN 0.397 nan 8.190 nan 0.000 0.478 99 D N 7.529 127.924 120.400 -0.009 0.000 2.493 99 D HA 0.047 4.698 4.640 0.018 0.000 0.240 99 D C -1.413 174.784 176.300 -0.172 0.000 1.142 99 D CA -1.578 52.394 54.000 -0.046 0.000 0.872 99 D CB 1.774 42.583 40.800 0.015 0.000 1.173 99 D HN 0.229 nan 8.370 nan 0.000 0.467 100 P HA -0.163 nan 4.420 nan 0.000 0.218 100 P C 0.984 178.345 177.300 0.101 0.000 1.146 100 P CA 1.026 64.247 63.100 0.201 0.000 0.813 100 P CB 0.302 32.166 31.700 0.274 0.000 0.778 101 E N -0.155 120.056 120.200 0.018 0.000 2.150 101 E HA -0.156 4.205 4.350 0.018 0.000 0.193 101 E C 1.728 178.331 176.600 0.004 0.000 0.985 101 E CA 1.130 57.547 56.400 0.030 0.000 0.814 101 E CB -0.883 28.826 29.700 0.014 0.000 0.752 101 E HN 0.111 nan 8.360 nan 0.000 0.466 102 N N -0.389 118.257 118.700 -0.091 0.000 2.244 102 N HA -0.113 4.638 4.740 0.018 0.000 0.183 102 N C 1.316 176.759 175.510 -0.112 0.000 1.016 102 N CA 0.840 53.817 53.050 -0.122 0.000 0.866 102 N CB -0.282 38.093 38.487 -0.187 0.000 0.980 102 N HN 0.233 nan 8.380 nan 0.000 0.430 103 F N 1.626 121.582 119.950 0.010 0.000 2.186 103 F HA 0.024 4.558 4.527 0.011 0.000 0.299 103 F C 2.356 178.171 175.800 0.024 0.000 1.090 103 F CA 0.716 58.714 58.000 -0.002 0.000 1.307 103 F CB -0.387 38.596 39.000 -0.027 0.000 1.019 103 F HN -0.045 nan 8.300 nan 0.000 0.489 104 R N 0.286 120.905 120.500 0.199 0.000 2.075 104 R HA -0.099 4.252 4.340 0.018 0.000 0.232 104 R C 2.216 178.554 176.300 0.064 0.000 1.126 104 R CA 1.295 57.473 56.100 0.129 0.000 0.963 104 R CB -0.833 29.528 30.300 0.102 0.000 0.858 104 R HN 0.319 nan 8.270 nan 0.000 0.435 105 L N 0.599 121.811 121.223 -0.019 0.000 2.012 105 L HA -0.205 4.146 4.340 0.018 0.000 0.210 105 L C 2.495 179.347 176.870 -0.029 0.000 1.073 105 L CA 0.868 55.616 54.840 -0.154 0.000 0.748 105 L CB -0.513 41.299 42.059 -0.413 0.000 0.891 105 L HN 0.180 nan 8.230 nan 0.000 0.431 106 L N 0.322 121.569 121.223 0.039 0.000 2.083 106 L HA -0.065 4.286 4.340 0.018 0.000 0.209 106 L C 2.345 179.279 176.870 0.107 0.000 1.083 106 L CA 2.035 56.930 54.840 0.091 0.000 0.752 106 L CB -1.064 41.071 42.059 0.127 0.000 0.899 106 L HN 0.136 nan 8.230 nan 0.000 0.433 107 G N -0.422 108.463 108.800 0.141 0.000 2.476 107 G HA2 -0.340 3.631 3.960 0.018 0.000 0.218 107 G HA3 -0.340 3.631 3.960 0.018 0.000 0.218 107 G C 1.433 176.405 174.900 0.120 0.000 1.164 107 G CA 0.971 46.163 45.100 0.154 0.000 0.768 107 G HN 0.488 nan 8.290 nan 0.000 0.560 108 N N 0.286 119.053 118.700 0.112 0.000 2.188 108 N HA -0.074 4.676 4.740 0.018 0.000 0.184 108 N C 2.310 177.889 175.510 0.115 0.000 1.018 108 N CA 0.986 54.108 53.050 0.121 0.000 0.858 108 N CB -0.406 38.154 38.487 0.123 0.000 0.989 108 N HN 0.214 nan 8.380 nan 0.000 0.426 109 V N 1.534 121.515 119.914 0.112 0.000 2.358 109 V HA -0.160 3.971 4.120 0.018 0.000 0.246 109 V C 2.372 178.480 176.094 0.022 0.000 1.047 109 V CA 0.928 63.282 62.300 0.091 0.000 1.035 109 V CB -0.506 31.386 31.823 0.114 0.000 0.658 109 V HN 0.179 nan 8.190 nan 0.000 0.452 110 L N 0.036 121.265 121.223 0.011 0.000 2.042 110 L HA -0.132 4.219 4.340 0.018 0.000 0.210 110 L C 2.343 179.177 176.870 -0.061 0.000 1.076 110 L CA 1.898 56.711 54.840 -0.045 0.000 0.749 110 L CB -0.563 41.440 42.059 -0.094 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.278 118.638 119.914 0.005 0.000 2.295 111 V HA -0.354 3.777 4.120 0.018 0.000 0.246 111 V C 2.753 178.802 176.094 -0.076 0.000 1.049 111 V CA 1.844 64.158 62.300 0.023 0.000 1.024 111 V CB -0.813 31.128 31.823 0.197 0.000 0.648 111 V HN 0.761 nan 8.190 nan 0.000 0.447 112 C N -0.376 118.922 119.300 -0.003 0.000 2.429 112 C HA -0.117 4.353 4.460 0.018 0.000 0.277 112 C C 2.745 177.699 174.990 -0.060 0.000 1.262 112 C CA 1.296 60.313 59.018 -0.002 0.000 1.733 112 C CB -0.842 26.916 27.740 0.030 0.000 2.010 112 C HN 0.426 nan 8.230 nan 0.000 0.483 113 V N 1.003 120.855 119.914 -0.104 0.000 2.343 113 V HA -0.200 3.930 4.120 0.018 0.000 0.247 113 V C 2.401 178.418 176.094 -0.128 0.000 1.051 113 V CA 2.088 64.305 62.300 -0.139 0.000 1.036 113 V CB -0.610 31.117 31.823 -0.160 0.000 0.654 113 V HN 0.579 nan 8.190 nan 0.000 0.451 114 L N 0.003 121.079 121.223 -0.245 0.000 2.046 114 L HA -0.159 4.192 4.340 0.018 0.000 0.208 114 L C 2.762 179.354 176.870 -0.462 0.000 1.077 114 L CA 1.592 56.222 54.840 -0.349 0.000 0.747 114 L CB -0.872 40.760 42.059 -0.711 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -0.752 121.706 122.820 -0.603 0.000 1.877 115 A HA -0.286 4.045 4.320 0.018 0.000 0.216 115 A C 2.306 179.878 177.584 -0.021 0.000 1.186 115 A CA 1.771 53.654 52.037 -0.257 0.000 0.620 115 A CB -0.964 18.035 19.000 -0.001 0.000 0.822 115 A HN 0.504 nan 8.150 nan 0.000 0.443 116 H N -1.394 117.611 119.070 -0.107 0.000 2.387 116 H HA -0.197 4.370 4.556 0.018 0.000 0.299 116 H C 2.004 177.284 175.328 -0.081 0.000 1.090 116 H CA 2.249 58.254 56.048 -0.071 0.000 1.332 116 H CB -0.219 29.499 29.762 -0.073 0.000 1.386 116 H HN 0.697 nan 8.280 nan 0.000 0.516 117 H N -0.599 118.412 119.070 -0.099 0.000 2.415 117 H HA 0.002 4.568 4.556 0.017 0.000 0.297 117 H C 1.212 176.227 175.328 -0.521 0.000 1.048 117 H CA 1.460 57.289 56.048 -0.364 0.000 1.365 117 H CB -0.297 29.118 29.762 -0.579 0.000 1.421 117 H HN 0.195 nan 8.280 nan 0.000 0.533 118 F N -0.149 119.682 119.950 -0.198 0.000 2.721 118 F HA 0.270 4.807 4.527 0.016 0.000 0.301 118 F C 2.066 177.820 175.800 -0.077 0.000 1.096 118 F CA 0.477 58.363 58.000 -0.190 0.000 1.308 118 F CB -0.105 38.828 39.000 -0.111 0.000 1.086 118 F HN 0.401 nan 8.300 nan 0.000 0.587 119 G N 1.894 110.737 108.800 0.072 0.000 2.698 119 G HA2 -0.502 3.469 3.960 0.018 0.000 0.337 119 G HA3 -0.502 3.469 3.960 0.018 0.000 0.337 119 G C 1.430 176.419 174.900 0.148 0.000 1.286 119 G CA 1.280 46.420 45.100 0.068 0.000 1.000 119 G HN 0.408 nan 8.290 nan 0.000 0.547 120 K N 0.474 120.934 120.400 0.100 0.000 2.160 120 K HA -0.041 4.290 4.320 0.018 0.000 0.206 120 K C 2.263 178.926 176.600 0.104 0.000 1.047 120 K CA 1.989 58.329 56.287 0.087 0.000 0.930 120 K CB -0.197 32.332 32.500 0.049 0.000 0.720 120 K HN 0.583 nan 8.250 nan 0.000 0.450 121 E N -0.052 120.229 120.200 0.134 0.000 2.347 121 E HA -0.075 4.286 4.350 0.018 0.000 0.196 121 E C -0.403 176.283 176.600 0.144 0.000 1.008 121 E CA 0.105 56.573 56.400 0.113 0.000 0.852 121 E CB 0.110 29.889 29.700 0.133 0.000 0.783 121 E HN 0.227 nan 8.360 nan 0.000 0.505 122 F N 2.148 122.116 119.950 0.030 0.000 2.499 122 F HA 0.115 4.651 4.527 0.014 0.000 0.353 122 F C 0.266 176.085 175.800 0.033 0.000 1.196 122 F CA -0.500 57.512 58.000 0.020 0.000 1.244 122 F CB -0.243 38.792 39.000 0.058 0.000 1.577 122 F HN -0.204 nan 8.300 nan 0.000 0.614 123 T N 2.225 116.703 114.554 -0.128 0.000 2.816 123 T HA 0.303 4.664 4.350 0.018 0.000 0.282 123 T C -1.677 172.876 174.700 -0.246 0.000 0.993 123 T CA -1.620 60.404 62.100 -0.127 0.000 0.994 123 T CB 1.259 70.083 68.868 -0.072 0.000 1.025 123 T HN 0.179 nan 8.240 nan 0.000 0.529 124 P HA -0.056 nan 4.420 nan 0.000 0.214 124 P C -1.328 175.888 177.300 -0.141 0.000 1.163 124 P CA 1.562 64.586 63.100 -0.128 0.000 0.889 124 P CB -1.264 30.401 31.700 -0.058 0.000 0.790 125 P HA -0.059 nan 4.420 nan 0.000 0.219 125 P C 1.702 178.933 177.300 -0.115 0.000 1.150 125 P CA 0.960 64.007 63.100 -0.089 0.000 0.814 125 P CB -0.439 31.224 31.700 -0.060 0.000 0.787 126 V N 0.489 120.296 119.914 -0.178 0.000 2.307 126 V HA -0.232 3.899 4.120 0.018 0.000 0.245 126 V C 2.947 178.876 176.094 -0.274 0.000 1.045 126 V CA 1.944 64.141 62.300 -0.171 0.000 1.024 126 V CB -1.222 30.505 31.823 -0.159 0.000 0.651 126 V HN 0.157 nan 8.190 nan 0.000 0.449 127 Q N -0.162 119.244 119.800 -0.657 0.000 2.084 127 Q HA -0.218 4.133 4.340 0.018 0.000 0.202 127 Q C 2.236 178.198 176.000 -0.062 0.000 0.978 127 Q CA 1.967 57.455 55.803 -0.525 0.000 0.844 127 Q CB -0.272 28.161 28.738 -0.507 0.000 0.898 127 Q HN 0.633 nan 8.270 nan 0.000 0.426 128 A N 0.726 123.501 122.820 -0.075 0.000 1.908 128 A HA -0.149 4.182 4.320 0.018 0.000 0.218 128 A C 2.259 179.847 177.584 0.007 0.000 1.181 128 A CA 1.777 53.807 52.037 -0.011 0.000 0.627 128 A CB -0.938 18.046 19.000 -0.026 0.000 0.818 128 A HN 0.567 nan 8.150 nan 0.000 0.445 129 A N -1.759 121.049 122.820 -0.020 0.000 1.898 129 A HA -0.027 4.304 4.320 0.018 0.000 0.216 129 A C 2.083 179.612 177.584 -0.091 0.000 1.181 129 A CA 1.441 53.435 52.037 -0.072 0.000 0.620 129 A CB -0.749 18.181 19.000 -0.118 0.000 0.819 129 A HN 0.555 nan 8.150 nan 0.000 0.442 130 Y N -0.436 119.893 120.300 0.049 0.000 2.181 130 Y HA -0.236 4.323 4.550 0.015 0.000 0.288 130 Y C 2.753 178.729 175.900 0.127 0.000 1.146 130 Y CA 2.016 60.194 58.100 0.130 0.000 1.164 130 Y CB -0.346 38.286 38.460 0.287 0.000 0.982 130 Y HN 0.410 nan 8.280 nan 0.000 0.515 131 Q N 0.645 120.587 119.800 0.237 0.000 2.096 131 Q HA -0.194 4.156 4.340 0.018 0.000 0.204 131 Q C 1.898 177.969 176.000 0.118 0.000 0.982 131 Q CA 1.732 57.639 55.803 0.173 0.000 0.850 131 Q CB -0.039 28.777 28.738 0.131 0.000 0.901 131 Q HN 0.057 nan 8.270 nan 0.000 0.422 132 K N -0.692 119.748 120.400 0.067 0.000 2.026 132 K HA -0.060 4.271 4.320 0.018 0.000 0.208 132 K C 2.018 178.638 176.600 0.034 0.000 1.048 132 K CA 1.273 57.581 56.287 0.035 0.000 0.929 132 K CB -0.945 31.555 32.500 -0.000 0.000 0.713 132 K HN 0.122 nan 8.250 nan 0.000 0.439 133 V N 0.316 120.242 119.914 0.019 0.000 2.261 133 V HA -0.198 3.933 4.120 0.018 0.000 0.246 133 V C 2.306 178.483 176.094 0.138 0.000 1.047 133 V CA 1.516 63.835 62.300 0.033 0.000 1.015 133 V CB -0.497 31.305 31.823 -0.035 0.000 0.642 133 V HN 0.011 nan 8.190 nan 0.000 0.446 134 V N 0.097 120.157 119.914 0.243 0.000 2.407 134 V HA -0.239 3.892 4.120 0.018 0.000 0.248 134 V C 2.640 178.843 176.094 0.180 0.000 1.055 134 V CA 1.989 64.487 62.300 0.330 0.000 1.049 134 V CB -0.772 31.236 31.823 0.308 0.000 0.662 134 V HN 0.566 nan 8.190 nan 0.000 0.455 135 A N -0.052 122.844 122.820 0.127 0.000 1.930 135 A HA -0.018 4.313 4.320 0.018 0.000 0.217 135 A C 2.367 179.983 177.584 0.054 0.000 1.175 135 A CA 1.692 53.783 52.037 0.090 0.000 0.627 135 A CB -0.974 18.074 19.000 0.080 0.000 0.815 135 A HN 0.522 nan 8.150 nan 0.000 0.443 136 G N -0.581 108.242 108.800 0.038 0.000 2.404 136 G HA2 -0.071 3.900 3.960 0.018 0.000 0.215 136 G HA3 -0.071 3.900 3.960 0.018 0.000 0.215 136 G C 1.508 176.388 174.900 -0.032 0.000 1.174 136 G CA 1.166 46.270 45.100 0.008 0.000 0.780 136 G HN 0.279 nan 8.290 nan 0.000 0.537 137 V N 1.617 121.484 119.914 -0.077 0.000 2.295 137 V HA -0.119 4.011 4.120 0.018 0.000 0.246 137 V C 3.353 179.261 176.094 -0.309 0.000 1.049 137 V CA 1.994 64.149 62.300 -0.243 0.000 1.024 137 V CB -0.837 30.680 31.823 -0.511 0.000 0.648 137 V HN 0.466 nan 8.190 nan 0.000 0.447 138 A N -0.060 122.657 122.820 -0.172 0.000 1.917 138 A HA -0.310 4.021 4.320 0.018 0.000 0.219 138 A C 2.189 179.673 177.584 -0.167 0.000 1.182 138 A CA 2.303 54.240 52.037 -0.167 0.000 0.633 138 A CB -0.816 18.229 19.000 0.075 0.000 0.819 138 A HN 0.611 nan 8.150 nan 0.000 0.448 139 N N -0.022 118.658 118.700 -0.033 0.000 2.084 139 N HA -0.132 4.619 4.740 0.018 0.000 0.190 139 N C 1.988 177.531 175.510 0.056 0.000 1.030 139 N CA 1.469 54.570 53.050 0.085 0.000 0.849 139 N CB -0.220 38.326 38.487 0.097 0.000 1.012 139 N HN 0.414 nan 8.380 nan 0.000 0.423 140 A N 1.239 124.034 122.820 -0.043 0.000 1.933 140 A HA -0.050 4.281 4.320 0.018 0.000 0.218 140 A C 2.337 179.819 177.584 -0.169 0.000 1.175 140 A CA 0.832 52.839 52.037 -0.050 0.000 0.628 140 A CB -0.559 18.473 19.000 0.053 0.000 0.814 140 A HN 0.282 nan 8.150 nan 0.000 0.444 141 L N -1.205 119.743 121.223 -0.458 0.000 2.179 141 L HA -0.046 4.305 4.340 0.018 0.000 0.208 141 L C 2.580 179.114 176.870 -0.560 0.000 1.096 141 L CA 0.835 55.238 54.840 -0.728 0.000 0.779 141 L CB -0.214 41.014 42.059 -1.386 0.000 0.922 141 L HN 0.402 nan 8.230 nan 0.000 0.443 142 A N -1.852 120.745 122.820 -0.371 0.000 2.307 142 A HA -0.091 4.239 4.320 0.018 0.000 0.218 142 A C 1.684 179.015 177.584 -0.422 0.000 1.228 142 A CA 0.113 52.100 52.037 -0.083 0.000 0.857 142 A CB -0.677 18.508 19.000 0.309 0.000 0.897 142 A HN 0.395 nan 8.150 nan 0.000 0.495 143 H N 1.240 120.030 119.070 -0.467 0.000 2.289 143 H HA -0.160 4.405 4.556 0.016 0.000 0.294 143 H C 1.599 176.681 175.328 -0.410 0.000 1.095 143 H CA 2.288 58.073 56.048 -0.438 0.000 1.256 143 H CB 0.186 29.848 29.762 -0.166 0.000 1.359 143 H HN 0.204 nan 8.280 nan 0.000 0.487 144 K N -0.006 120.151 120.400 -0.406 0.000 2.442 144 K HA -0.131 4.199 4.320 0.018 0.000 0.198 144 K C 1.462 177.875 176.600 -0.312 0.000 1.044 144 K CA 0.847 56.916 56.287 -0.364 0.000 0.948 144 K CB -0.311 32.014 32.500 -0.292 0.000 0.762 144 K HN 0.517 nan 8.250 nan 0.000 0.472 145 Y N -0.271 119.868 120.300 -0.268 0.000 2.500 145 Y HA 0.068 4.632 4.550 0.023 0.000 0.270 145 Y C 0.990 176.851 175.900 -0.066 0.000 1.134 145 Y CA -0.311 57.717 58.100 -0.121 0.000 1.293 145 Y CB -0.313 38.131 38.460 -0.027 0.000 1.063 145 Y HN 0.172 nan 8.280 nan 0.000 0.534 146 H N 0.000 119.087 119.070 0.028 0.000 2.539 146 H HA 0.000 4.564 4.556 0.014 0.000 0.296 146 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 146 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496