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 2pyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 3.913 124.074 120.200 -0.065 0.000 2.259 2 E HA 0.194 4.543 4.350 -0.001 0.000 0.281 2 E C -0.880 175.651 176.600 -0.116 0.000 1.037 2 E CA -0.044 56.267 56.400 -0.149 0.000 0.854 2 E CB 0.543 30.134 29.700 -0.183 0.000 1.051 2 E HN 0.612 nan 8.360 nan 0.000 0.409 3 H N 1.665 120.715 119.070 -0.033 0.000 2.914 3 H HA 0.394 4.949 4.556 -0.002 0.000 0.264 3 H C -0.530 174.794 175.328 -0.007 0.000 1.433 3 H CA -0.507 55.532 56.048 -0.015 0.000 1.342 3 H CB -0.008 29.748 29.762 -0.009 0.000 1.582 3 H HN 0.015 nan 8.280 nan 0.000 0.525 4 V N 2.602 122.550 119.914 0.056 0.000 2.686 4 V HA 0.627 4.747 4.120 -0.001 0.000 0.306 4 V C -0.621 175.588 176.094 0.192 0.000 1.065 4 V CA -0.585 61.756 62.300 0.067 0.000 0.894 4 V CB 1.680 33.499 31.823 -0.007 0.000 1.004 4 V HN 0.975 nan 8.190 nan 0.000 0.424 5 A N 5.715 128.599 122.820 0.107 0.000 2.309 5 A HA 0.675 4.994 4.320 -0.001 0.000 0.298 5 A C -0.470 177.060 177.584 -0.090 0.000 1.165 5 A CA -0.441 51.651 52.037 0.091 0.000 0.821 5 A CB 0.363 19.382 19.000 0.032 0.000 1.102 5 A HN 1.155 nan 8.150 nan 0.000 0.500 6 F N 2.628 122.340 119.950 -0.396 0.000 2.608 6 F HA 0.368 4.897 4.527 0.003 0.000 0.380 6 F C 1.413 176.935 175.800 -0.464 0.000 1.083 6 F CA 1.629 59.108 58.000 -0.867 0.000 1.266 6 F CB 0.365 38.946 39.000 -0.699 0.000 1.076 6 F HN 1.211 nan 8.300 nan 0.000 0.574 7 G N 2.972 111.229 108.800 -0.904 0.000 2.159 7 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.256 7 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.256 7 G C 0.311 175.023 174.900 -0.313 0.000 0.977 7 G CA 0.125 44.867 45.100 -0.598 0.000 0.652 7 G HN 0.846 nan 8.290 nan 0.000 0.531 8 S N 0.767 116.308 115.700 -0.264 0.000 2.552 8 S HA 0.293 4.762 4.470 -0.001 0.000 0.289 8 S C 1.628 176.167 174.600 -0.102 0.000 1.304 8 S CA 0.553 58.663 58.200 -0.150 0.000 1.063 8 S CB 0.813 63.934 63.200 -0.133 0.000 0.848 8 S HN 0.632 nan 8.310 nan 0.000 0.499 9 E N 2.063 122.226 120.200 -0.063 0.000 2.160 9 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 9 E C -0.023 176.569 176.600 -0.013 0.000 0.991 9 E CA 1.017 57.400 56.400 -0.027 0.000 0.810 9 E CB -0.043 29.645 29.700 -0.021 0.000 0.742 9 E HN 0.515 nan 8.360 nan 0.000 0.466 10 D N 0.384 120.767 120.400 -0.028 0.000 2.525 10 D HA 0.140 4.779 4.640 -0.001 0.000 0.229 10 D C 1.272 177.544 176.300 -0.045 0.000 1.202 10 D CA -0.163 53.825 54.000 -0.020 0.000 0.828 10 D CB 0.311 41.103 40.800 -0.013 0.000 1.008 10 D HN 0.181 nan 8.370 nan 0.000 0.493 11 I N 1.731 122.248 120.570 -0.088 0.000 2.248 11 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 11 I C 2.474 178.505 176.117 -0.144 0.000 1.107 11 I CA 1.480 62.673 61.300 -0.177 0.000 1.373 11 I CB 0.237 38.019 38.000 -0.363 0.000 1.055 11 I HN -0.025 nan 8.210 nan 0.000 0.418 12 E N 0.594 120.773 120.200 -0.034 0.000 2.153 12 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 12 E C 1.506 178.154 176.600 0.081 0.000 0.988 12 E CA 1.807 58.254 56.400 0.078 0.000 0.811 12 E CB -0.808 28.999 29.700 0.178 0.000 0.746 12 E HN 0.565 nan 8.360 nan 0.000 0.466 13 N N 0.568 119.288 118.700 0.034 0.000 2.171 13 N HA -0.063 4.677 4.740 -0.001 0.000 0.184 13 N C 1.774 177.291 175.510 0.012 0.000 1.021 13 N CA 2.219 55.287 53.050 0.030 0.000 0.854 13 N CB -0.412 38.084 38.487 0.016 0.000 0.994 13 N HN 0.195 nan 8.380 nan 0.000 0.426 14 T N 0.885 115.423 114.554 -0.027 0.000 2.746 14 T HA -0.006 4.344 4.350 -0.001 0.000 0.267 14 T C 1.720 176.389 174.700 -0.053 0.000 1.039 14 T CA 0.768 62.838 62.100 -0.050 0.000 1.142 14 T CB -0.218 68.601 68.868 -0.083 0.000 0.866 14 T HN 0.151 nan 8.240 nan 0.000 0.444 15 L N 0.731 121.908 121.223 -0.076 0.000 2.478 15 L HA 0.155 4.494 4.340 -0.001 0.000 0.223 15 L C 2.920 179.873 176.870 0.138 0.000 1.140 15 L CA 0.437 55.241 54.840 -0.059 0.000 0.842 15 L CB -0.748 41.097 42.059 -0.357 0.000 0.953 15 L HN 0.245 nan 8.230 nan 0.000 0.452 16 A N 1.471 124.381 122.820 0.150 0.000 2.070 16 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 16 A C 2.271 179.919 177.584 0.108 0.000 1.159 16 A CA 1.613 53.751 52.037 0.168 0.000 0.656 16 A CB -0.340 18.731 19.000 0.119 0.000 0.800 16 A HN 0.541 nan 8.150 nan 0.000 0.453 17 K N -1.171 119.269 120.400 0.067 0.000 2.426 17 K HA 0.206 4.525 4.320 -0.001 0.000 0.193 17 K C 0.166 176.790 176.600 0.040 0.000 1.028 17 K CA 0.017 56.328 56.287 0.040 0.000 1.047 17 K CB -0.036 32.472 32.500 0.014 0.000 0.821 17 K HN 0.434 nan 8.250 nan 0.000 0.513 18 M N 4.003 123.640 119.600 0.061 0.000 2.108 18 M HA 0.104 4.583 4.480 -0.001 0.000 0.354 18 M C -0.535 175.816 176.300 0.085 0.000 1.229 18 M CA -0.762 54.572 55.300 0.057 0.000 1.081 18 M CB 1.216 33.836 32.600 0.034 0.000 1.606 18 M HN 0.165 nan 8.290 nan 0.000 0.467 19 D N 2.589 123.022 120.400 0.055 0.000 2.398 19 D HA -0.033 4.606 4.640 -0.001 0.000 0.247 19 D C 0.605 176.944 176.300 0.064 0.000 1.227 19 D CA -0.292 53.741 54.000 0.054 0.000 0.980 19 D CB 0.563 41.383 40.800 0.033 0.000 1.106 19 D HN 0.734 nan 8.370 nan 0.000 0.493 20 D N -0.047 120.390 120.400 0.062 0.000 2.182 20 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 20 D C 1.779 178.109 176.300 0.050 0.000 0.986 20 D CA 1.471 55.513 54.000 0.069 0.000 0.847 20 D CB -0.732 40.105 40.800 0.062 0.000 0.942 20 D HN 0.577 nan 8.370 nan 0.000 0.467 21 G N 0.231 109.050 108.800 0.033 0.000 2.408 21 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 21 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 21 G C 1.725 176.628 174.900 0.005 0.000 1.150 21 G CA 0.500 45.611 45.100 0.019 0.000 0.776 21 G HN 0.341 nan 8.290 nan 0.000 0.542 22 Q N -0.898 118.903 119.800 0.002 0.000 2.187 22 Q HA 0.109 4.449 4.340 -0.001 0.000 0.199 22 Q C 2.451 178.426 176.000 -0.040 0.000 0.957 22 Q CA 0.336 56.125 55.803 -0.024 0.000 0.857 22 Q CB -0.112 28.611 28.738 -0.025 0.000 0.929 22 Q HN 0.373 nan 8.270 nan 0.000 0.453 23 L N 1.152 122.371 121.223 -0.006 0.000 2.131 23 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 23 L C 1.292 178.135 176.870 -0.045 0.000 1.092 23 L CA 1.641 56.473 54.840 -0.013 0.000 0.759 23 L CB -0.175 41.936 42.059 0.087 0.000 0.903 23 L HN 0.118 nan 8.230 nan 0.000 0.435 24 D N -0.937 119.453 120.400 -0.017 0.000 2.310 24 D HA -0.064 4.575 4.640 -0.001 0.000 0.212 24 D C 1.937 178.206 176.300 -0.053 0.000 0.965 24 D CA 1.135 55.123 54.000 -0.019 0.000 0.879 24 D CB -0.128 40.676 40.800 0.007 0.000 0.921 24 D HN 0.437 nan 8.370 nan 0.000 0.510 25 G N -0.245 108.510 108.800 -0.075 0.000 2.985 25 G HA2 0.127 4.086 3.960 -0.001 0.000 0.209 25 G HA3 0.127 4.086 3.960 -0.001 0.000 0.209 25 G C 0.671 175.482 174.900 -0.147 0.000 1.165 25 G CA -0.264 44.784 45.100 -0.087 0.000 0.776 25 G HN 0.167 nan 8.290 nan 0.000 0.541 26 L N 0.435 121.516 121.223 -0.236 0.000 2.452 26 L HA 0.308 4.647 4.340 -0.001 0.000 0.267 26 L C 1.767 178.408 176.870 -0.383 0.000 1.188 26 L CA -0.489 54.088 54.840 -0.438 0.000 0.821 26 L CB 1.223 42.821 42.059 -0.768 0.000 1.102 26 L HN 0.107 nan 8.230 nan 0.000 0.470 27 A N 2.748 125.342 122.820 -0.377 0.000 2.235 27 A HA 0.150 4.470 4.320 -0.001 0.000 0.208 27 A C 0.190 177.768 177.584 -0.010 0.000 1.172 27 A CA 0.445 52.416 52.037 -0.110 0.000 0.786 27 A CB -0.531 18.500 19.000 0.052 0.000 0.804 27 A HN 0.587 nan 8.150 nan 0.000 0.479 28 F N -4.132 115.847 119.950 0.049 0.000 2.664 28 F HA 0.727 5.254 4.527 0.001 0.000 0.317 28 F C 0.324 176.197 175.800 0.120 0.000 1.108 28 F CA -1.524 56.532 58.000 0.093 0.000 0.957 28 F CB 0.449 39.569 39.000 0.201 0.000 1.365 28 F HN -0.027 nan 8.300 nan 0.000 0.475 29 G N 0.145 109.165 108.800 0.368 0.000 2.442 29 G HA2 0.536 4.495 3.960 -0.001 0.000 0.249 29 G HA3 0.536 4.495 3.960 -0.001 0.000 0.249 29 G C -1.219 173.926 174.900 0.409 0.000 1.263 29 G CA -0.068 45.182 45.100 0.250 0.000 0.846 29 G HN 1.184 nan 8.290 nan 0.000 0.555 30 A N 1.960 124.913 122.820 0.221 0.000 2.408 30 A HA 0.716 5.036 4.320 -0.001 0.000 0.295 30 A C -0.681 176.978 177.584 0.125 0.000 1.040 30 A CA -0.539 51.694 52.037 0.328 0.000 0.707 30 A CB 1.130 20.369 19.000 0.397 0.000 1.235 30 A HN 0.660 nan 8.150 nan 0.000 0.418 31 I N 1.462 122.071 120.570 0.065 0.000 2.498 31 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 31 I C -0.214 175.884 176.117 -0.032 0.000 1.032 31 I CA -0.397 60.859 61.300 -0.074 0.000 1.073 31 I CB 2.280 40.080 38.000 -0.333 0.000 1.251 31 I HN 0.771 nan 8.210 nan 0.000 0.426 32 Q N 5.953 125.681 119.800 -0.121 0.000 2.322 32 Q HA 0.570 4.910 4.340 -0.001 0.000 0.265 32 Q C -1.697 174.157 176.000 -0.244 0.000 0.985 32 Q CA -0.733 54.823 55.803 -0.410 0.000 0.849 32 Q CB 1.617 29.902 28.738 -0.756 0.000 1.274 32 Q HN 0.460 nan 8.270 nan 0.000 0.449 33 L N 2.953 124.071 121.223 -0.175 0.000 2.333 33 L HA 0.448 4.788 4.340 -0.001 0.000 0.269 33 L C 0.016 176.965 176.870 0.132 0.000 1.010 33 L CA -0.654 54.172 54.840 -0.023 0.000 0.818 33 L CB 1.343 43.392 42.059 -0.017 0.000 1.306 33 L HN 0.819 nan 8.230 nan 0.000 0.430 34 D N 0.025 120.521 120.400 0.159 0.000 2.478 34 D HA 0.214 4.853 4.640 -0.001 0.000 0.269 34 D C 1.228 177.773 176.300 0.408 0.000 1.232 34 D CA -0.187 53.942 54.000 0.215 0.000 1.059 34 D CB 0.512 41.380 40.800 0.114 0.000 1.104 34 D HN 0.576 nan 8.370 nan 0.000 0.566 35 G N -1.145 107.869 108.800 0.357 0.000 2.470 35 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.220 35 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.220 35 G C 0.803 175.862 174.900 0.265 0.000 1.121 35 G CA 0.465 45.722 45.100 0.263 0.000 0.766 35 G HN 0.494 nan 8.290 nan 0.000 0.553 36 D N -0.133 120.428 120.400 0.269 0.000 2.339 36 D HA 0.184 4.823 4.640 -0.001 0.000 0.217 36 D C 1.926 178.425 176.300 0.333 0.000 1.050 36 D CA 0.814 54.973 54.000 0.266 0.000 0.856 36 D CB 0.256 41.154 40.800 0.163 0.000 0.922 36 D HN 0.364 nan 8.370 nan 0.000 0.518 37 G N 1.150 110.173 108.800 0.371 0.000 2.141 37 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.231 37 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.231 37 G C 0.162 175.089 174.900 0.045 0.000 0.984 37 G CA -0.487 44.743 45.100 0.217 0.000 0.660 37 G HN 0.174 nan 8.290 nan 0.000 0.525 38 N N 0.338 119.082 118.700 0.073 0.000 2.520 38 N HA 0.399 5.138 4.740 -0.001 0.000 0.273 38 N C 0.607 176.113 175.510 -0.007 0.000 1.155 38 N CA -0.048 53.016 53.050 0.023 0.000 0.967 38 N CB 0.957 39.464 38.487 0.034 0.000 1.092 38 N HN 0.316 nan 8.380 nan 0.000 0.457 39 I N 2.759 123.320 120.570 -0.016 0.000 2.396 39 I HA 0.016 4.185 4.170 -0.001 0.000 0.289 39 I C 1.437 177.549 176.117 -0.008 0.000 1.056 39 I CA -0.092 61.202 61.300 -0.011 0.000 1.365 39 I CB 0.620 38.647 38.000 0.045 0.000 1.407 39 I HN 0.364 nan 8.210 nan 0.000 0.509 40 L N 5.202 126.408 121.223 -0.029 0.000 2.388 40 L HA 0.232 4.572 4.340 -0.001 0.000 0.209 40 L C 0.594 177.460 176.870 -0.006 0.000 1.061 40 L CA 0.450 55.269 54.840 -0.034 0.000 0.834 40 L CB -0.071 41.939 42.059 -0.082 0.000 1.029 40 L HN 0.618 nan 8.230 nan 0.000 0.473 41 Q N -1.070 118.739 119.800 0.014 0.000 2.379 41 Q HA 0.435 4.775 4.340 -0.001 0.000 0.278 41 Q C -1.916 174.195 176.000 0.186 0.000 1.068 41 Q CA -0.603 55.254 55.803 0.090 0.000 0.816 41 Q CB 3.257 32.049 28.738 0.089 0.000 1.387 41 Q HN -0.038 nan 8.270 nan 0.000 0.413 42 Y N 2.445 122.774 120.300 0.049 0.000 2.287 42 Y HA 0.187 4.737 4.550 0.000 0.000 0.321 42 Y C -1.065 174.876 175.900 0.069 0.000 1.173 42 Y CA -0.876 57.257 58.100 0.055 0.000 1.124 42 Y CB 0.894 39.370 38.460 0.026 0.000 1.201 42 Y HN 0.796 nan 8.280 nan 0.000 0.421 43 N N 3.013 121.778 118.700 0.109 0.000 2.408 43 N HA 0.349 5.089 4.740 -0.001 0.000 0.260 43 N C 0.877 176.456 175.510 0.115 0.000 1.242 43 N CA 0.253 53.365 53.050 0.103 0.000 0.959 43 N CB 1.225 39.740 38.487 0.046 0.000 1.201 43 N HN 0.634 nan 8.380 nan 0.000 0.511 44 A N 0.357 123.226 122.820 0.082 0.000 1.933 44 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 44 A C 2.155 179.780 177.584 0.067 0.000 1.175 44 A CA 2.135 54.219 52.037 0.080 0.000 0.628 44 A CB -1.378 17.649 19.000 0.046 0.000 0.814 44 A HN 0.900 nan 8.150 nan 0.000 0.444 45 A N -0.480 122.359 122.820 0.031 0.000 1.969 45 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 45 A C 1.946 179.570 177.584 0.066 0.000 1.169 45 A CA 2.029 54.087 52.037 0.035 0.000 0.635 45 A CB -0.343 18.655 19.000 -0.003 0.000 0.810 45 A HN 0.551 nan 8.150 nan 0.000 0.445 46 E N -0.122 120.099 120.200 0.036 0.000 2.158 46 E HA 0.035 4.384 4.350 -0.001 0.000 0.191 46 E C 1.929 178.603 176.600 0.123 0.000 0.982 46 E CA 1.198 57.590 56.400 -0.013 0.000 0.823 46 E CB -0.635 28.853 29.700 -0.352 0.000 0.766 46 E HN 0.372 nan 8.360 nan 0.000 0.468 47 G N 0.296 109.234 108.800 0.231 0.000 2.443 47 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 47 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 47 G C 1.224 176.232 174.900 0.179 0.000 1.131 47 G CA 0.874 46.160 45.100 0.311 0.000 0.775 47 G HN 0.211 nan 8.290 nan 0.000 0.547 48 D N 0.608 121.087 120.400 0.132 0.000 2.123 48 D HA -0.015 4.624 4.640 -0.001 0.000 0.200 48 D C 2.578 178.944 176.300 0.110 0.000 0.976 48 D CA 0.361 54.420 54.000 0.100 0.000 0.831 48 D CB -0.035 40.810 40.800 0.075 0.000 0.974 48 D HN 0.348 nan 8.370 nan 0.000 0.469 49 I N 0.917 121.566 120.570 0.133 0.000 2.315 49 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 49 I C 2.309 178.542 176.117 0.192 0.000 1.117 49 I CA 1.448 62.843 61.300 0.159 0.000 1.404 49 I CB -0.204 37.913 38.000 0.194 0.000 1.071 49 I HN 0.074 nan 8.210 nan 0.000 0.419 50 T N -3.123 111.552 114.554 0.200 0.000 3.022 50 T HA 0.307 4.657 4.350 -0.001 0.000 0.250 50 T C 1.610 176.387 174.700 0.129 0.000 1.060 50 T CA 0.524 62.737 62.100 0.189 0.000 1.013 50 T CB 0.782 69.779 68.868 0.215 0.000 0.982 50 T HN 0.472 nan 8.240 nan 0.000 0.508 51 G N 1.881 110.751 108.800 0.118 0.000 2.205 51 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.261 51 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.261 51 G C 0.212 175.145 174.900 0.055 0.000 0.980 51 G CA -0.184 44.958 45.100 0.071 0.000 0.632 51 G HN 0.602 nan 8.290 nan 0.000 0.533 52 R N 1.201 121.752 120.500 0.085 0.000 2.490 52 R HA 0.338 4.678 4.340 -0.001 0.000 0.280 52 R C -0.204 176.098 176.300 0.004 0.000 1.077 52 R CA -0.808 55.299 56.100 0.010 0.000 1.065 52 R CB 0.501 30.776 30.300 -0.042 0.000 1.003 52 R HN 0.362 nan 8.270 nan 0.000 0.470 53 D N 3.796 124.158 120.400 -0.062 0.000 2.325 53 D HA 0.107 4.747 4.640 -0.001 0.000 0.251 53 D C -1.614 174.608 176.300 -0.129 0.000 1.196 53 D CA -1.937 52.034 54.000 -0.049 0.000 0.866 53 D CB 1.432 42.203 40.800 -0.048 0.000 1.101 53 D HN 0.085 nan 8.370 nan 0.000 0.476 54 P HA -0.197 nan 4.420 nan 0.000 0.215 54 P C 1.171 178.404 177.300 -0.113 0.000 1.163 54 P CA 1.369 64.434 63.100 -0.058 0.000 0.894 54 P CB 0.312 32.099 31.700 0.145 0.000 0.791 55 K N -0.348 120.020 120.400 -0.053 0.000 2.209 55 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 55 K C 2.025 178.577 176.600 -0.080 0.000 1.048 55 K CA 1.304 57.562 56.287 -0.048 0.000 0.940 55 K CB -0.634 31.852 32.500 -0.024 0.000 0.729 55 K HN 0.418 nan 8.250 nan 0.000 0.451 56 Q N 0.352 120.086 119.800 -0.110 0.000 2.311 56 Q HA -0.035 4.305 4.340 -0.001 0.000 0.203 56 Q C 1.910 177.819 176.000 -0.152 0.000 0.954 56 Q CA 1.103 56.839 55.803 -0.112 0.000 0.885 56 Q CB 0.155 28.834 28.738 -0.098 0.000 0.963 56 Q HN 0.254 nan 8.270 nan 0.000 0.471 57 V N -2.460 117.305 119.914 -0.249 0.000 3.506 57 V HA 0.161 4.280 4.120 -0.001 0.000 0.263 57 V C 1.120 177.102 176.094 -0.186 0.000 1.203 57 V CA 0.006 62.136 62.300 -0.283 0.000 1.133 57 V CB -0.262 31.232 31.823 -0.549 0.000 0.802 57 V HN 0.070 nan 8.190 nan 0.000 0.459 58 I N 2.731 123.216 120.570 -0.140 0.000 2.668 58 I HA 0.433 4.602 4.170 -0.001 0.000 0.285 58 I C 1.540 177.629 176.117 -0.048 0.000 1.168 58 I CA 1.485 62.749 61.300 -0.060 0.000 1.424 58 I CB 0.388 38.372 38.000 -0.026 0.000 1.377 58 I HN 0.488 nan 8.210 nan 0.000 0.560 59 G N 4.785 113.566 108.800 -0.032 0.000 2.234 59 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.235 59 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.235 59 G C 0.347 175.229 174.900 -0.030 0.000 0.997 59 G CA -0.508 44.577 45.100 -0.026 0.000 0.623 59 G HN 0.479 nan 8.290 nan 0.000 0.514 60 K N 0.881 121.253 120.400 -0.045 0.000 2.126 60 K HA 0.281 4.600 4.320 -0.001 0.000 0.257 60 K C -0.058 176.515 176.600 -0.045 0.000 1.007 60 K CA -0.740 55.516 56.287 -0.053 0.000 0.928 60 K CB 0.602 33.055 32.500 -0.078 0.000 1.013 60 K HN 0.253 nan 8.250 nan 0.000 0.473 61 N N 1.806 120.472 118.700 -0.057 0.000 2.422 61 N HA -0.002 4.737 4.740 -0.001 0.000 0.264 61 N C 0.619 176.045 175.510 -0.139 0.000 1.063 61 N CA -0.021 52.992 53.050 -0.062 0.000 0.959 61 N CB 0.373 38.835 38.487 -0.042 0.000 1.087 61 N HN 0.413 nan 8.380 nan 0.000 0.483 62 F N 4.567 124.278 119.950 -0.398 0.000 2.102 62 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 62 F C 1.114 176.451 175.800 -0.772 0.000 1.105 62 F CA 1.602 59.218 58.000 -0.639 0.000 1.239 62 F CB -0.100 38.341 39.000 -0.932 0.000 0.991 62 F HN 0.514 nan 8.300 nan 0.000 0.474 63 F N 0.213 119.923 119.950 -0.400 0.000 2.293 63 F HA 0.037 4.563 4.527 -0.003 0.000 0.297 63 F C 2.388 177.891 175.800 -0.496 0.000 1.089 63 F CA 1.229 58.855 58.000 -0.623 0.000 1.377 63 F CB -0.743 37.664 39.000 -0.990 0.000 1.051 63 F HN -0.087 nan 8.300 nan 0.000 0.511 64 K N -0.088 120.184 120.400 -0.214 0.000 2.168 64 K HA -0.046 4.274 4.320 -0.001 0.000 0.201 64 K C 1.183 177.663 176.600 -0.200 0.000 1.049 64 K CA 1.194 57.380 56.287 -0.168 0.000 0.974 64 K CB 0.106 32.553 32.500 -0.088 0.000 0.792 64 K HN 0.038 nan 8.250 nan 0.000 0.463 65 D N 0.074 120.350 120.400 -0.206 0.000 2.468 65 D HA -0.051 4.589 4.640 -0.001 0.000 0.243 65 D C 2.013 178.188 176.300 -0.208 0.000 0.994 65 D CA 0.882 54.779 54.000 -0.172 0.000 0.932 65 D CB -0.068 40.662 40.800 -0.118 0.000 1.078 65 D HN 0.009 nan 8.370 nan 0.000 0.473 66 V N 0.900 120.645 119.914 -0.281 0.000 2.407 66 V HA 0.100 4.219 4.120 -0.001 0.000 0.245 66 V C 1.305 177.138 176.094 -0.434 0.000 1.041 66 V CA 1.330 63.458 62.300 -0.287 0.000 1.040 66 V CB -0.286 31.388 31.823 -0.248 0.000 0.671 66 V HN 0.199 nan 8.190 nan 0.000 0.455 67 A N 0.486 122.834 122.820 -0.788 0.000 3.204 67 A HA 0.508 4.828 4.320 -0.001 0.000 0.327 67 A C -1.343 175.807 177.584 -0.723 0.000 0.998 67 A CA -0.903 50.593 52.037 -0.902 0.000 0.891 67 A CB 0.249 18.224 19.000 -1.708 0.000 1.061 67 A HN 0.311 nan 8.150 nan 0.000 0.478 68 P HA -0.163 nan 4.420 nan 0.000 0.219 68 P C 1.680 178.803 177.300 -0.294 0.000 1.146 68 P CA 1.643 64.452 63.100 -0.485 0.000 0.808 68 P CB -0.339 30.974 31.700 -0.644 0.000 0.779 69 C N -0.939 118.215 119.300 -0.244 0.000 2.437 69 C HA 0.018 4.477 4.460 -0.001 0.000 0.283 69 C C 2.559 177.639 174.990 0.151 0.000 1.424 69 C CA 1.211 60.235 59.018 0.010 0.000 1.782 69 C CB -2.379 25.439 27.740 0.130 0.000 1.833 69 C HN 0.348 nan 8.230 nan 0.000 0.532 70 T N -3.249 111.247 114.554 -0.096 0.000 3.081 70 T HA 0.036 4.386 4.350 -0.001 0.000 0.250 70 T C 0.408 175.149 174.700 0.070 0.000 1.100 70 T CA 0.712 62.695 62.100 -0.195 0.000 1.038 70 T CB -0.561 67.739 68.868 -0.947 0.000 0.962 70 T HN 0.500 nan 8.240 nan 0.000 0.516 71 D N 3.000 123.435 120.400 0.060 0.000 2.470 71 D HA 0.319 4.958 4.640 -0.001 0.000 0.226 71 D C -0.263 176.154 176.300 0.194 0.000 1.196 71 D CA 0.009 54.100 54.000 0.151 0.000 0.979 71 D CB -0.230 40.592 40.800 0.036 0.000 1.059 71 D HN 0.587 nan 8.370 nan 0.000 0.515 72 S N 1.808 117.656 115.700 0.247 0.000 2.611 72 S HA 0.477 4.947 4.470 -0.001 0.000 0.268 72 S C -2.499 172.192 174.600 0.150 0.000 1.156 72 S CA -1.065 57.250 58.200 0.192 0.000 0.817 72 S CB 1.765 65.115 63.200 0.250 0.000 1.122 72 S HN -0.052 nan 8.310 nan 0.000 0.466 73 P HA 0.029 nan 4.420 nan 0.000 0.220 73 P C 0.879 178.197 177.300 0.030 0.000 1.148 73 P CA 1.008 64.121 63.100 0.021 0.000 0.803 73 P CB 0.038 31.741 31.700 0.005 0.000 0.782 74 E N -2.853 117.405 120.200 0.097 0.000 2.427 74 E HA -0.072 4.277 4.350 -0.001 0.000 0.196 74 E C 1.014 177.576 176.600 -0.063 0.000 1.028 74 E CA 0.657 57.081 56.400 0.040 0.000 0.864 74 E CB -0.090 29.729 29.700 0.199 0.000 0.813 74 E HN 0.299 nan 8.360 nan 0.000 0.514 75 F N -1.133 118.789 119.950 -0.048 0.000 1.965 75 F HA 0.022 4.548 4.527 -0.002 0.000 0.237 75 F C 1.696 177.578 175.800 0.137 0.000 1.132 75 F CA -0.281 57.714 58.000 -0.007 0.000 1.272 75 F CB -0.566 38.387 39.000 -0.078 0.000 1.657 75 F HN -0.171 nan 8.300 nan 0.000 0.525 76 Y N 1.627 122.101 120.300 0.290 0.000 2.207 76 Y HA -0.019 4.530 4.550 -0.002 0.000 0.287 76 Y C 2.243 178.076 175.900 -0.113 0.000 1.156 76 Y CA 1.728 59.685 58.100 -0.238 0.000 1.182 76 Y CB -1.098 37.085 38.460 -0.461 0.000 0.979 76 Y HN 0.197 nan 8.280 nan 0.000 0.521 77 G N -0.153 108.611 108.800 -0.061 0.000 2.442 77 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 77 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 77 G C 1.806 176.643 174.900 -0.105 0.000 1.141 77 G CA 0.946 45.944 45.100 -0.170 0.000 0.763 77 G HN 0.407 nan 8.290 nan 0.000 0.554 78 K N -0.743 119.639 120.400 -0.029 0.000 2.103 78 K HA 0.065 4.385 4.320 -0.001 0.000 0.204 78 K C 2.095 178.711 176.600 0.028 0.000 1.052 78 K CA 0.753 57.023 56.287 -0.028 0.000 0.945 78 K CB -0.252 32.203 32.500 -0.075 0.000 0.722 78 K HN 0.316 nan 8.250 nan 0.000 0.443 79 F N 3.025 122.960 119.950 -0.024 0.000 2.102 79 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 79 F C 2.078 177.788 175.800 -0.150 0.000 1.105 79 F CA 1.857 59.844 58.000 -0.020 0.000 1.239 79 F CB -0.105 38.971 39.000 0.127 0.000 0.991 79 F HN -0.117 nan 8.300 nan 0.000 0.474 80 K N 0.174 120.490 120.400 -0.140 0.000 2.148 80 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 80 K C 1.725 178.157 176.600 -0.279 0.000 1.050 80 K CA 1.932 58.048 56.287 -0.286 0.000 0.942 80 K CB -0.758 31.538 32.500 -0.339 0.000 0.724 80 K HN 0.392 nan 8.250 nan 0.000 0.446 81 E N 0.390 120.462 120.200 -0.214 0.000 2.072 81 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 81 E C 2.185 178.685 176.600 -0.168 0.000 0.985 81 E CA 1.086 57.391 56.400 -0.159 0.000 0.801 81 E CB -0.242 29.391 29.700 -0.112 0.000 0.750 81 E HN 0.624 nan 8.360 nan 0.000 0.452 82 G N 0.747 109.421 108.800 -0.210 0.000 2.402 82 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 82 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 82 G C 1.720 176.465 174.900 -0.259 0.000 1.162 82 G CA 0.582 45.566 45.100 -0.192 0.000 0.777 82 G HN 0.107 nan 8.290 nan 0.000 0.539 83 V N 1.558 121.149 119.914 -0.538 0.000 2.343 83 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 83 V C 3.308 179.287 176.094 -0.192 0.000 1.051 83 V CA 2.008 63.995 62.300 -0.523 0.000 1.036 83 V CB -0.810 30.546 31.823 -0.780 0.000 0.654 83 V HN 0.460 nan 8.190 nan 0.000 0.451 84 A N -0.544 122.167 122.820 -0.183 0.000 1.930 84 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 84 A C 2.421 179.968 177.584 -0.063 0.000 1.175 84 A CA 2.095 54.070 52.037 -0.102 0.000 0.627 84 A CB -0.508 18.429 19.000 -0.105 0.000 0.815 84 A HN 0.510 nan 8.150 nan 0.000 0.443 85 S N -1.801 113.860 115.700 -0.065 0.000 2.461 85 S HA 0.301 4.771 4.470 -0.001 0.000 0.228 85 S C 1.516 176.112 174.600 -0.006 0.000 1.005 85 S CA 0.929 59.109 58.200 -0.033 0.000 0.942 85 S CB -0.031 63.148 63.200 -0.034 0.000 0.776 85 S HN 1.645 nan 8.310 nan 0.000 0.514 86 G N 1.785 110.593 108.800 0.014 0.000 2.143 86 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.249 86 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.249 86 G C -0.138 174.798 174.900 0.060 0.000 0.981 86 G CA 0.269 45.400 45.100 0.051 0.000 0.665 86 G HN 0.624 nan 8.290 nan 0.000 0.528 87 N N -1.285 117.450 118.700 0.059 0.000 2.371 87 N HA 0.706 5.445 4.740 -0.001 0.000 0.280 87 N C -1.380 174.171 175.510 0.067 0.000 1.084 87 N CA -0.743 52.344 53.050 0.062 0.000 0.892 87 N CB 1.845 40.354 38.487 0.036 0.000 1.653 87 N HN 0.711 nan 8.380 nan 0.000 0.480 88 L N 3.016 124.298 121.223 0.098 0.000 2.588 88 L HA 0.658 4.998 4.340 -0.001 0.000 0.263 88 L C -2.075 174.870 176.870 0.124 0.000 0.935 88 L CA -0.288 54.614 54.840 0.103 0.000 0.891 88 L CB 2.023 44.157 42.059 0.125 0.000 1.318 88 L HN 0.774 nan 8.230 nan 0.000 0.409 89 N N 2.453 121.231 118.700 0.129 0.000 2.932 89 N HA 0.467 5.207 4.740 -0.001 0.000 0.242 89 N C -1.929 173.698 175.510 0.196 0.000 1.351 89 N CA 0.065 53.219 53.050 0.174 0.000 0.785 89 N CB 1.352 39.932 38.487 0.155 0.000 1.501 89 N HN 0.686 nan 8.380 nan 0.000 0.584 90 T N 2.278 116.990 114.554 0.263 0.000 2.923 90 T HA 0.629 4.978 4.350 -0.001 0.000 0.311 90 T C -1.449 173.454 174.700 0.338 0.000 1.183 90 T CA -0.453 61.809 62.100 0.270 0.000 1.020 90 T CB 0.963 69.983 68.868 0.253 0.000 1.165 90 T HN 0.386 nan 8.240 nan 0.000 0.482 91 M N 4.932 124.684 119.600 0.254 0.000 2.327 91 M HA 0.736 5.216 4.480 -0.001 0.000 0.298 91 M C -1.858 174.577 176.300 0.225 0.000 1.065 91 M CA -0.760 54.609 55.300 0.116 0.000 0.916 91 M CB 1.241 33.821 32.600 -0.033 0.000 1.630 91 M HN 0.727 nan 8.290 nan 0.000 0.442 92 F N 0.298 120.292 119.950 0.074 0.000 2.693 92 F HA 0.600 5.123 4.527 -0.006 0.000 0.309 92 F C -1.359 174.503 175.800 0.103 0.000 1.129 92 F CA -1.091 56.954 58.000 0.076 0.000 0.948 92 F CB 0.926 39.968 39.000 0.070 0.000 1.315 92 F HN 0.453 nan 8.300 nan 0.000 0.447 93 E N 0.779 121.135 120.200 0.259 0.000 2.319 93 E HA 0.448 4.798 4.350 -0.001 0.000 0.268 93 E C -1.877 174.956 176.600 0.388 0.000 1.050 93 E CA -0.675 55.828 56.400 0.172 0.000 0.878 93 E CB 2.010 31.771 29.700 0.101 0.000 1.066 93 E HN 0.636 nan 8.360 nan 0.000 0.406 94 Y N -0.291 120.060 120.300 0.085 0.000 2.638 94 Y HA 0.228 4.778 4.550 -0.001 0.000 0.335 94 Y C -1.043 174.851 175.900 -0.009 0.000 1.155 94 Y CA -0.558 57.645 58.100 0.172 0.000 1.046 94 Y CB 2.340 41.039 38.460 0.399 0.000 1.303 94 Y HN 0.340 nan 8.280 nan 0.000 0.460 95 T N 4.723 119.170 114.554 -0.179 0.000 2.786 95 T HA 0.444 4.793 4.350 -0.001 0.000 0.283 95 T C -1.345 173.496 174.700 0.236 0.000 0.992 95 T CA -0.353 61.719 62.100 -0.047 0.000 0.954 95 T CB -0.016 68.811 68.868 -0.067 0.000 0.934 95 T HN 0.218 nan 8.240 nan 0.000 0.440 96 F N 4.044 124.120 119.950 0.211 0.000 2.411 96 F HA 0.360 4.892 4.527 0.009 0.000 0.355 96 F C 1.023 176.902 175.800 0.133 0.000 1.117 96 F CA -1.845 56.282 58.000 0.210 0.000 1.139 96 F CB 0.931 40.054 39.000 0.207 0.000 1.120 96 F HN 0.587 nan 8.300 nan 0.000 0.493 97 D N 0.724 121.313 120.400 0.315 0.000 2.602 97 D HA 0.011 4.650 4.640 -0.001 0.000 0.265 97 D C -0.736 175.680 176.300 0.194 0.000 1.454 97 D CA -0.182 53.938 54.000 0.200 0.000 0.795 97 D CB -1.027 39.858 40.800 0.142 0.000 1.140 97 D HN 0.250 nan 8.370 nan 0.000 0.486 98 Y N 2.609 122.934 120.300 0.042 0.000 2.383 98 Y HA 0.308 4.857 4.550 -0.002 0.000 0.344 98 Y C 0.711 176.604 175.900 -0.011 0.000 0.986 98 Y CA -0.040 58.056 58.100 -0.008 0.000 1.175 98 Y CB 0.412 38.835 38.460 -0.062 0.000 1.152 98 Y HN 0.054 nan 8.280 nan 0.000 0.511 99 Q N 4.716 124.273 119.800 -0.405 0.000 2.481 99 Q HA -0.244 4.095 4.340 -0.001 0.000 0.272 99 Q C -0.757 175.147 176.000 -0.159 0.000 1.157 99 Q CA 1.267 56.841 55.803 -0.381 0.000 0.935 99 Q CB -1.394 26.979 28.738 -0.608 0.000 1.338 99 Q HN 0.811 nan 8.270 nan 0.000 0.494 100 M N -4.367 115.197 119.600 -0.060 0.000 2.773 100 M HA 0.469 4.948 4.480 -0.001 0.000 0.270 100 M C -0.835 175.484 176.300 0.032 0.000 1.238 100 M CA -0.977 54.324 55.300 0.003 0.000 0.832 100 M CB 1.584 34.213 32.600 0.048 0.000 1.672 100 M HN -0.169 nan 8.290 nan 0.000 0.480 101 T N 2.645 117.223 114.554 0.041 0.000 2.888 101 T HA 0.306 4.655 4.350 -0.001 0.000 0.301 101 T C -2.495 172.247 174.700 0.070 0.000 1.001 101 T CA -0.231 61.896 62.100 0.044 0.000 1.147 101 T CB -0.097 68.793 68.868 0.037 0.000 0.931 101 T HN 0.402 nan 8.240 nan 0.000 0.541 102 P HA 0.102 nan 4.420 nan 0.000 0.260 102 P C -0.638 176.706 177.300 0.073 0.000 1.185 102 P CA 0.208 63.356 63.100 0.080 0.000 0.763 102 P CB 0.225 31.957 31.700 0.053 0.000 0.776 103 T N 4.150 118.764 114.554 0.100 0.000 2.809 103 T HA 0.265 4.615 4.350 -0.001 0.000 0.284 103 T C -0.191 174.510 174.700 0.001 0.000 0.992 103 T CA -0.806 61.334 62.100 0.067 0.000 0.957 103 T CB 1.053 69.990 68.868 0.114 0.000 0.942 103 T HN 0.165 nan 8.240 nan 0.000 0.439 104 K N 2.990 123.375 120.400 -0.027 0.000 2.297 104 K HA 0.542 4.862 4.320 -0.001 0.000 0.286 104 K C -0.116 176.416 176.600 -0.112 0.000 1.053 104 K CA -0.420 55.827 56.287 -0.066 0.000 0.940 104 K CB 0.461 32.938 32.500 -0.038 0.000 1.019 104 K HN 0.528 nan 8.250 nan 0.000 0.475 105 V N 0.072 119.876 119.914 -0.183 0.000 3.130 105 V HA 0.547 4.666 4.120 -0.001 0.000 0.310 105 V C -1.151 174.851 176.094 -0.155 0.000 1.158 105 V CA -1.201 60.976 62.300 -0.205 0.000 1.029 105 V CB 1.813 33.419 31.823 -0.363 0.000 1.057 105 V HN 0.687 nan 8.190 nan 0.000 0.436 106 K N 1.316 121.622 120.400 -0.157 0.000 2.235 106 K HA 0.775 5.094 4.320 -0.001 0.000 0.266 106 K C -1.478 175.098 176.600 -0.039 0.000 0.980 106 K CA -0.558 55.657 56.287 -0.120 0.000 0.849 106 K CB 1.851 34.246 32.500 -0.176 0.000 1.098 106 K HN 0.728 nan 8.250 nan 0.000 0.445 107 V N 4.317 124.128 119.914 -0.172 0.000 2.513 107 V HA 0.276 4.395 4.120 -0.001 0.000 0.299 107 V C -0.657 175.326 176.094 -0.186 0.000 1.035 107 V CA -0.776 61.396 62.300 -0.214 0.000 0.889 107 V CB 1.399 32.807 31.823 -0.691 0.000 0.988 107 V HN 0.827 nan 8.190 nan 0.000 0.440 108 H N 5.548 124.577 119.070 -0.068 0.000 2.646 108 H HA 0.576 5.133 4.556 0.001 0.000 0.328 108 H C -1.130 174.178 175.328 -0.033 0.000 0.998 108 H CA -0.924 55.064 56.048 -0.099 0.000 1.225 108 H CB 1.254 30.849 29.762 -0.278 0.000 1.457 108 H HN 0.565 nan 8.280 nan 0.000 0.505 109 M N 5.116 124.718 119.600 0.004 0.000 2.205 109 M HA 0.299 4.779 4.480 -0.001 0.000 0.344 109 M C -0.796 175.478 176.300 -0.044 0.000 1.085 109 M CA -0.334 54.954 55.300 -0.020 0.000 1.001 109 M CB 1.930 34.630 32.600 0.167 0.000 1.626 109 M HN 0.476 nan 8.290 nan 0.000 0.442 110 K N 2.346 122.715 120.400 -0.052 0.000 2.525 110 K HA 0.317 4.637 4.320 -0.001 0.000 0.254 110 K C -1.210 175.493 176.600 0.172 0.000 0.934 110 K CA -0.794 55.519 56.287 0.042 0.000 0.802 110 K CB 2.522 34.987 32.500 -0.057 0.000 1.295 110 K HN 0.588 nan 8.250 nan 0.000 0.433 111 K N 2.460 122.954 120.400 0.158 0.000 2.448 111 K HA 0.197 4.517 4.320 -0.001 0.000 0.278 111 K C -0.351 176.260 176.600 0.018 0.000 1.009 111 K CA -0.020 56.279 56.287 0.020 0.000 0.995 111 K CB 0.774 33.277 32.500 0.006 0.000 0.917 111 K HN 0.662 nan 8.250 nan 0.000 0.481 112 A N 4.199 126.931 122.820 -0.146 0.000 2.327 112 A HA 0.114 4.433 4.320 -0.001 0.000 0.255 112 A C 1.155 178.738 177.584 -0.001 0.000 1.099 112 A CA -0.354 51.699 52.037 0.026 0.000 0.801 112 A CB 0.347 19.176 19.000 -0.285 0.000 1.062 112 A HN 0.993 nan 8.150 nan 0.000 0.496 113 L N 0.452 121.729 121.223 0.090 0.000 2.141 113 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 113 L C 1.820 178.681 176.870 -0.016 0.000 1.094 113 L CA 1.159 56.025 54.840 0.043 0.000 0.763 113 L CB -0.120 41.985 42.059 0.076 0.000 0.908 113 L HN 0.800 nan 8.230 nan 0.000 0.437 114 S N -0.919 114.757 115.700 -0.040 0.000 2.580 114 S HA 0.111 4.581 4.470 -0.001 0.000 0.266 114 S C 1.378 175.903 174.600 -0.125 0.000 1.354 114 S CA 0.050 58.204 58.200 -0.077 0.000 1.008 114 S CB 1.329 64.470 63.200 -0.099 0.000 0.898 114 S HN 0.384 nan 8.310 nan 0.000 0.555 115 G N 1.425 110.166 108.800 -0.099 0.000 2.604 115 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.216 115 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.216 115 G C 0.303 175.116 174.900 -0.146 0.000 1.265 115 G CA 0.718 45.760 45.100 -0.098 0.000 0.804 115 G HN 0.757 nan 8.290 nan 0.000 0.579 116 D N 0.602 120.931 120.400 -0.117 0.000 3.133 116 D HA 0.374 5.013 4.640 -0.001 0.000 0.288 116 D C -0.181 176.040 176.300 -0.133 0.000 1.346 116 D CA 0.069 54.024 54.000 -0.075 0.000 0.934 116 D CB 0.384 41.208 40.800 0.041 0.000 1.042 116 D HN 0.281 nan 8.370 nan 0.000 0.506 117 S N -0.054 115.369 115.700 -0.463 0.000 2.546 117 S HA 0.688 5.157 4.470 -0.001 0.000 0.274 117 S C -1.054 173.009 174.600 -0.894 0.000 1.121 117 S CA -0.769 57.159 58.200 -0.452 0.000 0.887 117 S CB 1.661 64.634 63.200 -0.379 0.000 1.094 117 S HN 0.047 nan 8.310 nan 0.000 0.474 118 Y N -0.588 119.595 120.300 -0.196 0.000 2.492 118 Y HA 0.615 5.164 4.550 -0.002 0.000 0.346 118 Y C -0.992 174.762 175.900 -0.244 0.000 0.997 118 Y CA -0.985 57.048 58.100 -0.112 0.000 1.025 118 Y CB 1.267 39.823 38.460 0.161 0.000 1.263 118 Y HN 0.810 nan 8.280 nan 0.000 0.454 119 W N 1.527 122.771 121.300 -0.093 0.000 2.512 119 W HA 0.743 5.402 4.660 -0.001 0.000 0.335 119 W C -1.078 175.096 176.519 -0.574 0.000 1.088 119 W CA -0.870 56.203 57.345 -0.454 0.000 1.236 119 W CB 1.594 30.559 29.460 -0.825 0.000 1.307 119 W HN 0.119 nan 8.180 nan 0.000 0.567 120 V N 4.107 123.807 119.914 -0.357 0.000 2.443 120 V HA 0.377 4.496 4.120 -0.001 0.000 0.293 120 V C -0.842 175.060 176.094 -0.320 0.000 1.021 120 V CA -0.933 61.192 62.300 -0.291 0.000 0.848 120 V CB 0.362 32.078 31.823 -0.178 0.000 0.998 120 V HN 0.246 nan 8.190 nan 0.000 0.424 121 F N 3.826 123.839 119.950 0.106 0.000 2.450 121 F HA 0.808 5.333 4.527 -0.003 0.000 0.332 121 F C 0.095 176.107 175.800 0.352 0.000 1.093 121 F CA -1.043 57.074 58.000 0.194 0.000 1.003 121 F CB 1.996 40.939 39.000 -0.095 0.000 1.151 121 F HN 0.157 nan 8.300 nan 0.000 0.474 122 V N 2.383 122.678 119.914 0.634 0.000 2.808 122 V HA 0.596 4.716 4.120 -0.001 0.000 0.308 122 V C -0.872 175.379 176.094 0.262 0.000 1.099 122 V CA -1.165 61.387 62.300 0.420 0.000 0.920 122 V CB 2.263 34.308 31.823 0.370 0.000 1.014 122 V HN 0.795 nan 8.190 nan 0.000 0.425 123 K N 3.058 123.422 120.400 -0.060 0.000 2.508 123 K HA 0.739 5.058 4.320 -0.001 0.000 0.260 123 K C -0.893 175.602 176.600 -0.175 0.000 0.949 123 K CA -1.116 55.059 56.287 -0.187 0.000 0.834 123 K CB 2.457 34.645 32.500 -0.521 0.000 1.365 123 K HN 0.455 nan 8.250 nan 0.000 0.437 124 R N 0.892 121.329 120.500 -0.106 0.000 2.594 124 R HA 0.295 4.635 4.340 -0.001 0.000 0.272 124 R C 0.262 176.492 176.300 -0.117 0.000 1.074 124 R CA -0.422 55.629 56.100 -0.083 0.000 1.105 124 R CB 0.916 31.195 30.300 -0.036 0.000 1.008 124 R HN 0.595 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.858 119.914 -0.093 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 125 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 125 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556