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 3hx7_1_J DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLGGPE AGLGE 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.302 176.300 0.003 0.000 0.893 0 R CA 0.000 56.101 56.100 0.002 0.000 0.921 0 R CB 0.000 30.300 30.300 0.001 0.000 0.687 1 M N 0.528 120.130 119.600 0.004 0.000 2.043 1 M HA 0.217 4.697 4.480 -0.000 0.000 0.272 1 M C 0.696 177.001 176.300 0.008 0.000 1.279 1 M CA 0.708 56.011 55.300 0.005 0.000 1.109 1 M CB 0.793 33.396 32.600 0.004 0.000 1.377 1 M HN 0.335 nan 8.290 nan 0.000 0.469 2 S N -0.347 115.358 115.700 0.009 0.000 2.681 2 S HA 0.333 4.803 4.470 -0.000 0.000 0.299 2 S C -0.646 173.961 174.600 0.011 0.000 1.113 2 S CA -0.746 57.462 58.200 0.014 0.000 1.013 2 S CB 1.682 64.892 63.200 0.016 0.000 1.076 2 S HN 0.643 nan 8.310 nan 0.000 0.534 3 S N 0.794 116.503 115.700 0.014 0.000 2.548 3 S HA 0.098 4.568 4.470 -0.000 0.000 0.277 3 S C 1.007 175.607 174.600 -0.000 0.000 1.315 3 S CA -0.360 57.843 58.200 0.005 0.000 1.050 3 S CB 0.499 63.699 63.200 -0.000 0.000 0.918 3 S HN 0.659 nan 8.310 nan 0.000 0.497 4 Q N 3.537 123.335 119.800 -0.004 0.000 2.591 4 Q HA 0.045 4.385 4.340 -0.000 0.000 0.219 4 Q C 1.010 177.003 176.000 -0.013 0.000 0.981 4 Q CA 1.286 57.084 55.803 -0.007 0.000 0.945 4 Q CB -0.823 27.911 28.738 -0.006 0.000 0.985 4 Q HN 0.882 nan 8.270 nan 0.000 0.542 5 I N -4.834 115.725 120.570 -0.019 0.000 4.526 5 I HA 0.287 4.457 4.170 -0.000 0.000 0.330 5 I C 0.572 176.667 176.117 -0.037 0.000 1.323 5 I CA -0.867 60.413 61.300 -0.032 0.000 1.218 5 I CB 0.421 38.394 38.000 -0.045 0.000 1.233 5 I HN -0.103 nan 8.210 nan 0.000 0.430 6 R N 2.938 123.427 120.500 -0.019 0.000 2.489 6 R HA 0.264 4.604 4.340 -0.000 0.000 0.287 6 R C -0.471 175.839 176.300 0.017 0.000 1.053 6 R CA 0.398 56.501 56.100 0.004 0.000 1.036 6 R CB 0.414 30.741 30.300 0.044 0.000 0.966 6 R HN 0.545 nan 8.270 nan 0.000 0.432 7 Q N 3.865 123.684 119.800 0.032 0.000 2.380 7 Q HA 0.056 4.396 4.340 -0.000 0.000 0.245 7 Q C -1.206 174.830 176.000 0.059 0.000 0.893 7 Q CA -0.528 55.293 55.803 0.030 0.000 0.922 7 Q CB 0.837 29.574 28.738 -0.001 0.000 1.432 7 Q HN 0.824 nan 8.270 nan 0.000 0.434 8 N N 2.674 121.413 118.700 0.065 0.000 2.754 8 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 8 N C -2.136 173.456 175.510 0.137 0.000 1.093 8 N CA 0.873 53.965 53.050 0.070 0.000 0.699 8 N CB -0.922 37.597 38.487 0.053 0.000 1.016 8 N HN 0.622 nan 8.380 nan 0.000 0.552 9 Y N 1.143 121.432 120.300 -0.019 0.000 2.575 9 Y HA 0.424 4.974 4.550 -0.000 0.000 0.326 9 Y C 0.194 176.079 175.900 -0.026 0.000 0.979 9 Y CA -0.755 57.332 58.100 -0.023 0.000 1.286 9 Y CB 0.321 38.766 38.460 -0.025 0.000 1.093 9 Y HN 0.203 nan 8.280 nan 0.000 0.501 10 S N 1.520 117.036 115.700 -0.306 0.000 2.562 10 S HA 0.010 4.480 4.470 -0.000 0.000 0.281 10 S C 1.360 175.747 174.600 -0.356 0.000 1.333 10 S CA 0.092 58.137 58.200 -0.259 0.000 1.052 10 S CB 1.130 64.212 63.200 -0.197 0.000 0.884 10 S HN 0.821 nan 8.310 nan 0.000 0.506 11 T N -0.982 113.452 114.554 -0.199 0.000 3.051 11 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 11 T C 0.756 175.354 174.700 -0.171 0.000 1.127 11 T CA 1.361 63.362 62.100 -0.165 0.000 1.107 11 T CB -0.556 68.260 68.868 -0.086 0.000 0.898 11 T HN 0.637 nan 8.240 nan 0.000 0.517 12 D N 0.551 120.845 120.400 -0.177 0.000 2.137 12 D HA 0.052 4.692 4.640 -0.000 0.000 0.202 12 D C 2.188 178.382 176.300 -0.176 0.000 0.970 12 D CA 0.630 54.544 54.000 -0.143 0.000 0.837 12 D CB -0.080 40.653 40.800 -0.111 0.000 0.981 12 D HN 0.255 nan 8.370 nan 0.000 0.475 13 V N 0.758 120.509 119.914 -0.271 0.000 2.307 13 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 13 V C 2.307 178.229 176.094 -0.286 0.000 1.045 13 V CA 1.792 63.918 62.300 -0.291 0.000 1.024 13 V CB -0.473 31.109 31.823 -0.403 0.000 0.651 13 V HN 0.263 nan 8.190 nan 0.000 0.449 14 E N 0.710 120.644 120.200 -0.443 0.000 2.065 14 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 14 E C 2.139 178.690 176.600 -0.082 0.000 1.016 14 E CA 1.960 58.248 56.400 -0.188 0.000 0.818 14 E CB -0.334 29.287 29.700 -0.133 0.000 0.749 14 E HN 0.542 nan 8.360 nan 0.000 0.453 15 A N 0.621 123.381 122.820 -0.101 0.000 2.015 15 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 15 A C 2.285 179.833 177.584 -0.060 0.000 1.163 15 A CA 1.635 53.630 52.037 -0.071 0.000 0.646 15 A CB -0.549 18.411 19.000 -0.067 0.000 0.806 15 A HN 0.451 nan 8.150 nan 0.000 0.448 16 A N -0.735 122.045 122.820 -0.067 0.000 1.970 16 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 16 A C 2.157 179.726 177.584 -0.024 0.000 1.170 16 A CA 1.340 53.349 52.037 -0.047 0.000 0.645 16 A CB -0.601 18.365 19.000 -0.056 0.000 0.816 16 A HN 0.287 nan 8.150 nan 0.000 0.447 17 V N 1.046 120.948 119.914 -0.019 0.000 2.237 17 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 17 V C 2.181 178.283 176.094 0.013 0.000 1.046 17 V CA 2.236 64.546 62.300 0.017 0.000 1.007 17 V CB -1.030 30.820 31.823 0.045 0.000 0.638 17 V HN 0.533 nan 8.190 nan 0.000 0.445 18 N N -0.005 118.677 118.700 -0.031 0.000 2.334 18 N HA -0.160 4.580 4.740 -0.000 0.000 0.187 18 N C 1.958 177.439 175.510 -0.047 0.000 1.016 18 N CA 1.677 54.676 53.050 -0.086 0.000 0.879 18 N CB -0.362 38.048 38.487 -0.130 0.000 0.965 18 N HN 0.466 nan 8.380 nan 0.000 0.438 19 S N -0.570 115.119 115.700 -0.019 0.000 2.439 19 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 19 S C 1.620 176.235 174.600 0.024 0.000 1.029 19 S CA -0.092 58.106 58.200 -0.004 0.000 0.946 19 S CB -0.119 63.072 63.200 -0.014 0.000 0.797 19 S HN 0.180 nan 8.310 nan 0.000 0.504 20 L N 1.800 123.049 121.223 0.043 0.000 2.093 20 L HA 0.118 4.457 4.340 -0.000 0.000 0.208 20 L C 2.219 179.210 176.870 0.202 0.000 1.085 20 L CA 1.416 56.306 54.840 0.083 0.000 0.755 20 L CB -0.742 41.372 42.059 0.091 0.000 0.904 20 L HN 0.179 nan 8.230 nan 0.000 0.435 21 V N 0.231 120.263 119.914 0.196 0.000 2.261 21 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 21 V C 2.501 178.709 176.094 0.191 0.000 1.047 21 V CA 2.082 64.535 62.300 0.255 0.000 1.015 21 V CB -0.865 31.044 31.823 0.142 0.000 0.642 21 V HN 0.620 nan 8.190 nan 0.000 0.446 22 N N -0.012 118.752 118.700 0.107 0.000 2.272 22 N HA -0.178 4.561 4.740 -0.000 0.000 0.185 22 N C 1.777 177.340 175.510 0.088 0.000 1.014 22 N CA 1.467 54.570 53.050 0.088 0.000 0.870 22 N CB -0.109 38.414 38.487 0.060 0.000 0.975 22 N HN 0.410 nan 8.380 nan 0.000 0.433 23 L N -0.010 121.262 121.223 0.080 0.000 2.109 23 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 23 L C 1.910 178.811 176.870 0.052 0.000 1.086 23 L CA 1.290 56.144 54.840 0.023 0.000 0.760 23 L CB -0.659 41.367 42.059 -0.055 0.000 0.910 23 L HN 0.136 nan 8.230 nan 0.000 0.437 24 Y N -1.101 119.301 120.300 0.169 0.000 2.200 24 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 24 Y C 2.365 178.446 175.900 0.301 0.000 1.137 24 Y CA 1.297 59.559 58.100 0.270 0.000 1.163 24 Y CB -0.046 38.653 38.460 0.399 0.000 0.988 24 Y HN 0.094 nan 8.280 nan 0.000 0.518 25 L N -0.215 121.200 121.223 0.321 0.000 2.043 25 L HA -0.334 4.006 4.340 -0.000 0.000 0.212 25 L C 2.499 179.492 176.870 0.205 0.000 1.075 25 L CA 1.681 56.575 54.840 0.090 0.000 0.752 25 L CB -0.468 41.504 42.059 -0.146 0.000 0.891 25 L HN 0.306 nan 8.230 nan 0.000 0.432 26 Q N -0.840 119.064 119.800 0.174 0.000 2.167 26 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 26 Q C 2.247 178.322 176.000 0.125 0.000 0.970 26 Q CA 1.320 57.217 55.803 0.156 0.000 0.855 26 Q CB 0.006 28.793 28.738 0.082 0.000 0.911 26 Q HN 0.553 nan 8.270 nan 0.000 0.438 27 A N -0.341 122.553 122.820 0.124 0.000 1.873 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 27 A C 2.147 179.783 177.584 0.086 0.000 1.186 27 A CA 1.612 53.667 52.037 0.029 0.000 0.616 27 A CB -0.909 18.155 19.000 0.107 0.000 0.823 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 S N -1.743 114.135 115.700 0.298 0.000 2.353 28 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 28 S C 1.946 176.743 174.600 0.329 0.000 1.035 28 S CA 1.685 60.099 58.200 0.358 0.000 1.025 28 S CB -0.568 62.887 63.200 0.425 0.000 0.902 28 S HN 0.593 nan 8.310 nan 0.000 0.440 29 Y N 2.425 122.806 120.300 0.136 0.000 2.241 29 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 29 Y C 2.597 178.542 175.900 0.075 0.000 1.166 29 Y CA 1.784 59.944 58.100 0.100 0.000 1.203 29 Y CB -1.213 37.291 38.460 0.072 0.000 0.977 29 Y HN 0.307 nan 8.280 nan 0.000 0.529 30 T N -0.686 113.931 114.554 0.105 0.000 2.812 30 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 30 T C 1.584 176.190 174.700 -0.157 0.000 1.042 30 T CA 1.349 63.392 62.100 -0.096 0.000 1.140 30 T CB -0.508 68.204 68.868 -0.260 0.000 0.870 30 T HN 0.238 nan 8.240 nan 0.000 0.445 31 Y N 1.123 121.385 120.300 -0.063 0.000 2.274 31 Y HA 0.026 4.576 4.550 -0.000 0.000 0.290 31 Y C 2.125 178.052 175.900 0.045 0.000 1.145 31 Y CA -0.217 57.824 58.100 -0.098 0.000 1.203 31 Y CB -0.861 37.590 38.460 -0.015 0.000 0.984 31 Y HN 0.113 nan 8.280 nan 0.000 0.533 32 L N -0.850 120.569 121.223 0.326 0.000 1.994 32 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 32 L C 2.614 179.734 176.870 0.415 0.000 1.071 32 L CA 2.229 57.296 54.840 0.380 0.000 0.745 32 L CB -1.240 41.032 42.059 0.355 0.000 0.892 32 L HN 0.152 nan 8.230 nan 0.000 0.431 33 S N -1.069 114.821 115.700 0.318 0.000 2.382 33 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 33 S C 2.090 176.852 174.600 0.269 0.000 1.027 33 S CA 1.495 59.894 58.200 0.332 0.000 0.991 33 S CB -0.420 62.982 63.200 0.336 0.000 0.823 33 S HN 0.473 nan 8.310 nan 0.000 0.469 34 L N 0.759 121.927 121.223 -0.091 0.000 1.994 34 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 34 L C 2.813 179.843 176.870 0.265 0.000 1.071 34 L CA 1.358 55.974 54.840 -0.372 0.000 0.745 34 L CB -1.225 40.324 42.059 -0.850 0.000 0.892 34 L HN 0.510 nan 8.230 nan 0.000 0.431 35 G N -0.167 108.837 108.800 0.340 0.000 2.545 35 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 35 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 35 G C 1.294 176.325 174.900 0.218 0.000 1.218 35 G CA 0.941 46.245 45.100 0.340 0.000 0.787 35 G HN 0.234 nan 8.290 nan 0.000 0.571 36 F N -0.374 119.727 119.950 0.251 0.000 2.333 36 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 36 F C 2.259 178.178 175.800 0.198 0.000 1.083 36 F CA 0.843 58.967 58.000 0.206 0.000 1.395 36 F CB -0.548 38.556 39.000 0.173 0.000 1.056 36 F HN 0.268 nan 8.300 nan 0.000 0.529 37 Y N -0.571 119.879 120.300 0.250 0.000 2.224 37 Y HA -0.239 4.311 4.550 -0.000 0.000 0.289 37 Y C 1.793 177.660 175.900 -0.055 0.000 1.146 37 Y CA 1.418 59.571 58.100 0.088 0.000 1.182 37 Y CB -0.757 37.745 38.460 0.070 0.000 0.983 37 Y HN -0.001 nan 8.280 nan 0.000 0.524 38 F N -0.053 119.961 119.950 0.107 0.000 2.661 38 F HA 0.020 4.546 4.527 -0.000 0.000 0.298 38 F C 1.834 177.599 175.800 -0.059 0.000 1.137 38 F CA 1.274 59.271 58.000 -0.005 0.000 1.454 38 F CB -0.301 38.796 39.000 0.161 0.000 1.103 38 F HN 0.120 nan 8.300 nan 0.000 0.577 39 D N -0.407 120.035 120.400 0.069 0.000 2.348 39 D HA 0.015 4.654 4.640 -0.000 0.000 0.211 39 D C 0.781 177.083 176.300 0.004 0.000 0.998 39 D CA 0.114 54.122 54.000 0.013 0.000 0.873 39 D CB 0.205 40.964 40.800 -0.068 0.000 0.925 39 D HN -0.004 nan 8.370 nan 0.000 0.524 40 R N 0.991 121.466 120.500 -0.042 0.000 2.698 40 R HA 0.006 4.346 4.340 -0.000 0.000 0.266 40 R C 1.380 177.651 176.300 -0.047 0.000 1.026 40 R CA 0.596 56.665 56.100 -0.052 0.000 1.102 40 R CB 0.473 30.688 30.300 -0.141 0.000 0.978 40 R HN 0.316 nan 8.270 nan 0.000 0.436 41 D N 2.128 122.517 120.400 -0.018 0.000 2.178 41 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 41 D C 0.592 176.880 176.300 -0.020 0.000 0.980 41 D CA 1.378 55.372 54.000 -0.010 0.000 0.842 41 D CB -0.108 40.694 40.800 0.002 0.000 0.948 41 D HN 0.625 nan 8.370 nan 0.000 0.472 42 D N 0.675 121.052 120.400 -0.038 0.000 2.355 42 D HA -0.057 4.583 4.640 -0.000 0.000 0.218 42 D C 1.938 178.207 176.300 -0.052 0.000 1.004 42 D CA 0.104 54.083 54.000 -0.034 0.000 0.880 42 D CB 0.073 40.858 40.800 -0.026 0.000 0.911 42 D HN 0.290 nan 8.370 nan 0.000 0.528 43 V N 0.418 120.272 119.914 -0.099 0.000 2.721 43 V HA 0.338 4.457 4.120 -0.000 0.000 0.236 43 V C 1.021 177.124 176.094 0.015 0.000 1.116 43 V CA 0.342 62.585 62.300 -0.095 0.000 1.148 43 V CB -0.835 30.770 31.823 -0.363 0.000 0.886 43 V HN 0.365 nan 8.190 nan 0.000 0.490 44 A N 0.929 123.753 122.820 0.006 0.000 1.978 44 A HA -0.194 4.126 4.320 -0.000 0.000 0.260 44 A C -0.230 177.394 177.584 0.066 0.000 1.340 44 A CA 0.877 52.935 52.037 0.035 0.000 0.740 44 A CB -1.715 17.294 19.000 0.015 0.000 1.189 44 A HN 0.517 nan 8.150 nan 0.000 0.299 45 L N 0.943 122.231 121.223 0.109 0.000 2.470 45 L HA 0.246 4.586 4.340 -0.000 0.000 0.256 45 L C 1.340 178.222 176.870 0.021 0.000 1.357 45 L CA 0.043 54.921 54.840 0.063 0.000 0.902 45 L CB 1.008 43.118 42.059 0.084 0.000 1.121 45 L HN 0.793 nan 8.230 nan 0.000 0.507 46 E N 1.474 121.675 120.200 0.002 0.000 2.147 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 46 E C 1.786 178.370 176.600 -0.026 0.000 1.005 46 E CA 1.864 58.257 56.400 -0.011 0.000 0.810 46 E CB 0.299 29.982 29.700 -0.027 0.000 0.736 46 E HN 0.819 nan 8.360 nan 0.000 0.460 47 G N 0.492 109.252 108.800 -0.068 0.000 2.421 47 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 47 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 47 G C 1.664 176.465 174.900 -0.165 0.000 1.171 47 G CA 1.034 46.074 45.100 -0.100 0.000 0.775 47 G HN 0.245 nan 8.290 nan 0.000 0.543 48 V N 0.732 120.481 119.914 -0.275 0.000 2.343 48 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 48 V C 2.998 178.905 176.094 -0.310 0.000 1.051 48 V CA 2.174 64.177 62.300 -0.495 0.000 1.036 48 V CB -0.512 30.782 31.823 -0.882 0.000 0.654 48 V HN 0.463 nan 8.190 nan 0.000 0.451 49 S N -0.830 114.830 115.700 -0.068 0.000 2.383 49 S HA -0.288 4.181 4.470 -0.000 0.000 0.229 49 S C 2.095 176.715 174.600 0.034 0.000 1.030 49 S CA 2.043 60.294 58.200 0.084 0.000 1.002 49 S CB -0.395 62.854 63.200 0.082 0.000 0.829 49 S HN 0.822 nan 8.310 nan 0.000 0.467 50 H N -0.159 118.865 119.070 -0.077 0.000 2.395 50 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 50 H C 1.664 176.950 175.328 -0.071 0.000 1.070 50 H CA 1.711 57.718 56.048 -0.069 0.000 1.356 50 H CB -0.663 29.061 29.762 -0.063 0.000 1.401 50 H HN 0.480 nan 8.280 nan 0.000 0.524 51 F N 0.144 119.864 119.950 -0.383 0.000 2.095 51 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 51 F C 1.731 177.251 175.800 -0.468 0.000 1.104 51 F CA 1.638 59.330 58.000 -0.513 0.000 1.232 51 F CB -0.903 37.687 39.000 -0.683 0.000 0.987 51 F HN 0.203 nan 8.300 nan 0.000 0.475 52 F N -0.021 119.735 119.950 -0.322 0.000 2.325 52 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 52 F C 2.443 178.035 175.800 -0.348 0.000 1.090 52 F CA 0.573 58.319 58.000 -0.422 0.000 1.392 52 F CB -0.327 38.624 39.000 -0.082 0.000 1.053 52 F HN -0.171 nan 8.300 nan 0.000 0.521 53 R N 0.376 120.829 120.500 -0.077 0.000 2.115 53 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 53 R C 1.797 177.997 176.300 -0.167 0.000 1.100 53 R CA 1.070 57.138 56.100 -0.054 0.000 0.980 53 R CB -0.311 29.980 30.300 -0.015 0.000 0.875 53 R HN 0.385 nan 8.270 nan 0.000 0.445 54 E N 0.671 120.661 120.200 -0.351 0.000 2.152 54 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 54 E C 1.970 178.369 176.600 -0.335 0.000 0.983 54 E CA 0.680 56.871 56.400 -0.349 0.000 0.818 54 E CB 0.070 29.498 29.700 -0.453 0.000 0.758 54 E HN 0.273 nan 8.360 nan 0.000 0.467 55 L N 0.501 121.421 121.223 -0.505 0.000 2.056 55 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 55 L C 2.592 179.278 176.870 -0.306 0.000 1.078 55 L CA 0.914 55.379 54.840 -0.625 0.000 0.749 55 L CB -0.432 40.801 42.059 -1.378 0.000 0.901 55 L HN 0.139 nan 8.230 nan 0.000 0.433 56 A N -0.313 122.416 122.820 -0.152 0.000 1.940 56 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 56 A C 2.154 179.776 177.584 0.062 0.000 1.176 56 A CA 1.996 54.113 52.037 0.134 0.000 0.631 56 A CB -0.402 18.709 19.000 0.185 0.000 0.814 56 A HN 0.350 nan 8.150 nan 0.000 0.446 57 E N -0.040 120.139 120.200 -0.035 0.000 2.107 57 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 57 E C 1.935 178.471 176.600 -0.107 0.000 0.982 57 E CA 1.256 57.619 56.400 -0.061 0.000 0.809 57 E CB -0.223 29.435 29.700 -0.071 0.000 0.756 57 E HN 0.715 nan 8.360 nan 0.000 0.459 58 E N -0.032 120.096 120.200 -0.119 0.000 2.085 58 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 58 E C 1.800 178.323 176.600 -0.127 0.000 0.994 58 E CA 1.036 57.355 56.400 -0.135 0.000 0.801 58 E CB 0.047 29.669 29.700 -0.130 0.000 0.743 58 E HN 0.018 nan 8.360 nan 0.000 0.453 59 K N 0.610 121.011 120.400 0.001 0.000 2.147 59 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 59 K C 1.961 178.468 176.600 -0.156 0.000 1.049 59 K CA 0.743 57.084 56.287 0.089 0.000 0.936 59 K CB -0.301 32.446 32.500 0.412 0.000 0.722 59 K HN 0.086 nan 8.250 nan 0.000 0.446 60 R N 1.430 121.778 120.500 -0.253 0.000 2.075 60 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 60 R C 1.626 177.464 176.300 -0.771 0.000 1.126 60 R CA 1.362 57.029 56.100 -0.722 0.000 0.963 60 R CB 0.069 30.180 30.300 -0.313 0.000 0.858 60 R HN 0.228 nan 8.270 nan 0.000 0.435 61 E N -1.016 118.930 120.200 -0.422 0.000 2.268 61 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 61 E C 1.693 178.068 176.600 -0.374 0.000 0.995 61 E CA 0.821 57.016 56.400 -0.340 0.000 0.836 61 E CB -0.013 29.531 29.700 -0.260 0.000 0.763 61 E HN 0.534 nan 8.360 nan 0.000 0.491 62 G N 1.079 109.601 108.800 -0.463 0.000 2.464 62 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.214 62 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.214 62 G C 1.447 176.185 174.900 -0.270 0.000 1.218 62 G CA 1.028 45.796 45.100 -0.554 0.000 0.794 62 G HN 0.427 nan 8.290 nan 0.000 0.542 63 Y N 0.395 120.599 120.300 -0.161 0.000 2.421 63 Y HA 0.227 4.777 4.550 -0.000 0.000 0.292 63 Y C 2.220 178.202 175.900 0.136 0.000 1.136 63 Y CA 1.070 59.223 58.100 0.088 0.000 1.255 63 Y CB -0.521 38.061 38.460 0.203 0.000 0.991 63 Y HN 0.316 nan 8.280 nan 0.000 0.552 64 E N 0.554 120.767 120.200 0.022 0.000 2.107 64 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 64 E C 2.258 178.939 176.600 0.136 0.000 0.982 64 E CA 0.618 57.078 56.400 0.101 0.000 0.809 64 E CB -0.092 29.561 29.700 -0.078 0.000 0.756 64 E HN 0.482 nan 8.360 nan 0.000 0.459 65 R N 0.542 121.113 120.500 0.119 0.000 2.092 65 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 65 R C 2.205 178.776 176.300 0.452 0.000 1.119 65 R CA 0.707 56.952 56.100 0.242 0.000 0.970 65 R CB -0.021 30.375 30.300 0.160 0.000 0.864 65 R HN 0.148 nan 8.270 nan 0.000 0.440 66 L N 0.452 121.954 121.223 0.464 0.000 1.976 66 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 66 L C 2.331 179.323 176.870 0.203 0.000 1.071 66 L CA 1.247 56.325 54.840 0.397 0.000 0.746 66 L CB -0.443 41.842 42.059 0.376 0.000 0.890 66 L HN 0.220 nan 8.230 nan 0.000 0.432 67 L N -0.198 121.158 121.223 0.221 0.000 2.265 67 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 67 L C 2.623 179.559 176.870 0.110 0.000 1.117 67 L CA 1.174 56.109 54.840 0.158 0.000 0.782 67 L CB -0.457 41.747 42.059 0.241 0.000 0.914 67 L HN 0.239 nan 8.230 nan 0.000 0.441 68 K N -0.076 120.402 120.400 0.130 0.000 2.076 68 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 68 K C 2.233 178.855 176.600 0.036 0.000 1.051 68 K CA 0.904 57.248 56.287 0.095 0.000 0.949 68 K CB -0.009 32.566 32.500 0.124 0.000 0.726 68 K HN 0.161 nan 8.250 nan 0.000 0.443 69 M N 1.257 120.857 119.600 -0.000 0.000 2.175 69 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 69 M C 2.038 178.198 176.300 -0.233 0.000 1.063 69 M CA 1.728 56.905 55.300 -0.205 0.000 1.119 69 M CB -0.333 31.823 32.600 -0.739 0.000 1.377 69 M HN 0.147 nan 8.290 nan 0.000 0.415 70 Q N 0.986 120.695 119.800 -0.152 0.000 2.096 70 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 70 Q C 1.321 177.225 176.000 -0.160 0.000 0.982 70 Q CA 2.604 58.326 55.803 -0.136 0.000 0.850 70 Q CB -0.327 28.395 28.738 -0.027 0.000 0.901 70 Q HN 0.611 nan 8.270 nan 0.000 0.422 71 N N -0.792 117.855 118.700 -0.089 0.000 2.409 71 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 71 N C 1.368 176.818 175.510 -0.101 0.000 1.032 71 N CA 0.890 53.898 53.050 -0.070 0.000 0.898 71 N CB 0.095 38.572 38.487 -0.016 0.000 0.971 71 N HN 0.353 nan 8.380 nan 0.000 0.441 72 Q N -0.195 119.532 119.800 -0.120 0.000 2.123 72 Q HA 0.065 4.405 4.340 -0.000 0.000 0.199 72 Q C 1.394 177.275 176.000 -0.198 0.000 0.966 72 Q CA 0.740 56.473 55.803 -0.117 0.000 0.845 72 Q CB 0.189 28.885 28.738 -0.070 0.000 0.907 72 Q HN 0.230 nan 8.270 nan 0.000 0.439 73 R N -0.790 119.501 120.500 -0.349 0.000 2.148 73 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 73 R C 1.510 177.557 176.300 -0.421 0.000 1.088 73 R CA 1.168 56.932 56.100 -0.560 0.000 0.985 73 R CB -0.162 29.334 30.300 -1.340 0.000 0.880 73 R HN 0.498 nan 8.270 nan 0.000 0.451 74 G N -1.143 107.482 108.800 -0.291 0.000 2.229 74 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.189 74 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.189 74 G C 0.589 175.461 174.900 -0.047 0.000 1.000 74 G CA -0.130 44.898 45.100 -0.121 0.000 0.663 74 G HN 0.645 nan 8.290 nan 0.000 0.493 75 G N -0.308 108.449 108.800 -0.072 0.000 2.712 75 G HA2 0.475 4.435 3.960 -0.000 0.000 0.258 75 G HA3 0.475 4.435 3.960 -0.000 0.000 0.258 75 G C -0.111 174.811 174.900 0.037 0.000 1.241 75 G CA -0.178 44.992 45.100 0.117 0.000 0.923 75 G HN 0.374 nan 8.290 nan 0.000 0.548 76 R N -0.548 119.975 120.500 0.038 0.000 2.532 76 R HA 0.516 4.856 4.340 -0.000 0.000 0.297 76 R C -0.177 176.094 176.300 -0.049 0.000 0.984 76 R CA -0.670 55.429 56.100 -0.002 0.000 0.884 76 R CB 1.640 31.941 30.300 0.002 0.000 1.182 76 R HN 0.671 nan 8.270 nan 0.000 0.442 77 A N 4.165 126.934 122.820 -0.086 0.000 2.425 77 A HA 0.563 4.882 4.320 -0.000 0.000 0.249 77 A C -0.288 177.114 177.584 -0.303 0.000 1.084 77 A CA -0.056 51.830 52.037 -0.252 0.000 0.781 77 A CB 0.377 19.208 19.000 -0.281 0.000 1.019 77 A HN 0.607 nan 8.150 nan 0.000 0.490 78 L N 1.926 122.874 121.223 -0.458 0.000 2.438 78 L HA 0.530 4.870 4.340 -0.000 0.000 0.270 78 L C -1.347 175.257 176.870 -0.444 0.000 0.972 78 L CA -0.234 54.429 54.840 -0.296 0.000 0.831 78 L CB 1.891 43.874 42.059 -0.127 0.000 1.273 78 L HN 0.704 nan 8.230 nan 0.000 0.405 79 F N 1.348 121.299 119.950 0.001 0.000 2.507 79 F HA 0.637 5.164 4.527 -0.000 0.000 0.327 79 F C 0.186 175.982 175.800 -0.007 0.000 1.068 79 F CA -0.596 57.398 58.000 -0.009 0.000 0.965 79 F CB 1.743 40.730 39.000 -0.021 0.000 1.192 79 F HN 0.319 nan 8.300 nan 0.000 0.476 80 Q N 0.531 120.443 119.800 0.188 0.000 2.451 80 Q HA 0.288 4.628 4.340 -0.000 0.000 0.281 80 Q C -1.335 174.722 176.000 0.096 0.000 1.099 80 Q CA -1.083 54.783 55.803 0.105 0.000 0.806 80 Q CB 1.984 30.758 28.738 0.059 0.000 1.419 80 Q HN 0.548 nan 8.270 nan 0.000 0.427 81 D N 0.906 121.346 120.400 0.066 0.000 2.567 81 D HA -0.019 4.621 4.640 -0.000 0.000 0.228 81 D C -0.060 176.282 176.300 0.071 0.000 1.185 81 D CA 0.925 54.960 54.000 0.058 0.000 0.874 81 D CB 0.435 41.264 40.800 0.047 0.000 1.219 81 D HN 0.276 nan 8.370 nan 0.000 0.494 82 I N 1.155 121.778 120.570 0.088 0.000 2.330 82 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 82 I C 0.667 176.877 176.117 0.156 0.000 1.001 82 I CA -0.902 60.477 61.300 0.132 0.000 1.193 82 I CB 1.191 39.290 38.000 0.165 0.000 1.345 82 I HN 0.092 nan 8.210 nan 0.000 0.461 83 K N 7.396 127.853 120.400 0.095 0.000 2.350 83 K HA 0.127 4.447 4.320 -0.000 0.000 0.279 83 K C 0.240 176.822 176.600 -0.031 0.000 1.027 83 K CA -0.470 55.840 56.287 0.037 0.000 0.969 83 K CB 0.828 33.331 32.500 0.004 0.000 0.954 83 K HN 0.628 nan 8.250 nan 0.000 0.474 84 K N 4.086 124.426 120.400 -0.100 0.000 2.397 84 K HA 0.111 4.431 4.320 -0.000 0.000 0.265 84 K C -2.422 173.995 176.600 -0.305 0.000 0.982 84 K CA -1.107 54.978 56.287 -0.337 0.000 0.931 84 K CB -0.045 32.337 32.500 -0.196 0.000 0.943 84 K HN 0.257 nan 8.250 nan 0.000 0.501 85 P HA -0.062 nan 4.420 nan 0.000 0.269 85 P C -0.009 177.225 177.300 -0.111 0.000 1.217 85 P CA 0.122 63.146 63.100 -0.128 0.000 0.783 85 P CB 0.687 32.416 31.700 0.047 0.000 0.898 86 A N 1.513 124.299 122.820 -0.058 0.000 2.019 86 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 86 A C 0.794 178.155 177.584 -0.372 0.000 1.164 86 A CA 1.607 53.546 52.037 -0.162 0.000 0.644 86 A CB -0.392 18.556 19.000 -0.086 0.000 0.805 86 A HN 0.519 nan 8.150 nan 0.000 0.449 87 E N -1.560 118.213 120.200 -0.713 0.000 2.392 87 E HA 0.330 4.680 4.350 -0.000 0.000 0.269 87 E C -0.719 175.393 176.600 -0.813 0.000 0.924 87 E CA -0.618 55.206 56.400 -0.961 0.000 0.784 87 E CB 1.189 29.948 29.700 -1.568 0.000 1.292 87 E HN 0.115 nan 8.360 nan 0.000 0.447 88 D N 0.445 120.484 120.400 -0.602 0.000 2.394 88 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 88 D C -0.363 175.718 176.300 -0.365 0.000 0.990 88 D CA 0.818 54.620 54.000 -0.331 0.000 0.902 88 D CB 0.809 41.499 40.800 -0.183 0.000 1.038 88 D HN 0.333 nan 8.370 nan 0.000 0.499 89 E N -0.348 119.520 120.200 -0.553 0.000 2.199 89 E HA 0.244 4.594 4.350 -0.000 0.000 0.269 89 E C -0.492 175.525 176.600 -0.971 0.000 0.899 89 E CA -0.584 55.477 56.400 -0.565 0.000 0.772 89 E CB 1.624 31.208 29.700 -0.192 0.000 1.155 89 E HN 0.054 nan 8.360 nan 0.000 0.408 90 W N 2.135 122.642 121.300 -1.321 0.000 3.067 90 W HA 0.305 4.965 4.660 -0.000 0.000 0.417 90 W C 1.147 177.413 176.519 -0.422 0.000 1.029 90 W CA 0.144 57.026 57.345 -0.772 0.000 1.992 90 W CB 0.315 29.380 29.460 -0.659 0.000 1.122 90 W HN 0.979 nan 8.180 nan 0.000 0.681 91 G N 1.667 110.375 108.800 -0.153 0.000 2.594 91 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.297 91 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.297 91 G C 0.429 175.503 174.900 0.290 0.000 1.273 91 G CA 0.161 45.329 45.100 0.113 0.000 0.974 91 G HN 0.199 nan 8.290 nan 0.000 0.552 92 K N -0.115 120.449 120.400 0.273 0.000 2.102 92 K HA 0.496 4.816 4.320 -0.000 0.000 0.244 92 K C 1.962 178.830 176.600 0.448 0.000 1.021 92 K CA 0.086 56.574 56.287 0.336 0.000 0.913 92 K CB 0.446 33.077 32.500 0.219 0.000 1.062 92 K HN 0.504 nan 8.250 nan 0.000 0.485 93 T N 1.671 116.488 114.554 0.439 0.000 2.597 93 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 93 T C -1.120 173.751 174.700 0.285 0.000 1.053 93 T CA 1.571 63.885 62.100 0.356 0.000 1.165 93 T CB -0.993 67.943 68.868 0.114 0.000 0.863 93 T HN 0.493 nan 8.240 nan 0.000 0.427 94 P HA -0.083 nan 4.420 nan 0.000 0.216 94 P C 1.005 178.434 177.300 0.215 0.000 1.153 94 P CA 1.228 64.441 63.100 0.188 0.000 0.858 94 P CB -0.150 31.645 31.700 0.159 0.000 0.789 95 D N -0.514 120.024 120.400 0.228 0.000 2.092 95 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 95 D C 2.048 178.508 176.300 0.268 0.000 0.994 95 D CA 1.795 55.925 54.000 0.217 0.000 0.828 95 D CB -1.120 39.798 40.800 0.197 0.000 0.963 95 D HN 0.076 nan 8.370 nan 0.000 0.450 96 A N 0.483 123.522 122.820 0.365 0.000 1.933 96 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 96 A C 2.139 179.925 177.584 0.336 0.000 1.175 96 A CA 1.748 54.012 52.037 0.378 0.000 0.628 96 A CB -0.517 18.864 19.000 0.635 0.000 0.814 96 A HN 0.153 nan 8.150 nan 0.000 0.444 97 M N -0.147 119.691 119.600 0.397 0.000 2.175 97 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 97 M C 1.800 178.267 176.300 0.279 0.000 1.063 97 M CA 1.708 57.247 55.300 0.399 0.000 1.119 97 M CB -0.436 32.340 32.600 0.293 0.000 1.377 97 M HN 0.370 nan 8.290 nan 0.000 0.415 98 K N -0.610 119.920 120.400 0.217 0.000 2.026 98 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 98 K C 1.926 178.613 176.600 0.146 0.000 1.048 98 K CA 1.510 57.895 56.287 0.162 0.000 0.929 98 K CB -0.443 32.139 32.500 0.138 0.000 0.713 98 K HN 0.431 nan 8.250 nan 0.000 0.439 99 A N 1.136 124.050 122.820 0.157 0.000 2.019 99 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 99 A C 2.235 179.853 177.584 0.057 0.000 1.164 99 A CA 1.815 53.929 52.037 0.129 0.000 0.644 99 A CB -0.549 18.590 19.000 0.231 0.000 0.805 99 A HN 0.369 nan 8.150 nan 0.000 0.449 100 A N -0.667 122.207 122.820 0.089 0.000 1.872 100 A HA -0.016 4.303 4.320 -0.000 0.000 0.214 100 A C 2.187 179.873 177.584 0.171 0.000 1.187 100 A CA 1.883 54.000 52.037 0.134 0.000 0.614 100 A CB -0.511 18.721 19.000 0.387 0.000 0.826 100 A HN 0.600 nan 8.150 nan 0.000 0.442 101 M N 0.352 120.062 119.600 0.183 0.000 2.080 101 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 101 M C 2.139 178.496 176.300 0.095 0.000 1.068 101 M CA 2.011 57.399 55.300 0.147 0.000 1.109 101 M CB -0.408 32.271 32.600 0.131 0.000 1.342 101 M HN 0.383 nan 8.290 nan 0.000 0.405 102 A N 0.296 123.162 122.820 0.077 0.000 1.859 102 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 102 A C 2.157 179.756 177.584 0.025 0.000 1.198 102 A CA 2.151 54.216 52.037 0.047 0.000 0.629 102 A CB -1.476 17.552 19.000 0.046 0.000 0.830 102 A HN 0.649 nan 8.150 nan 0.000 0.446 103 L N -0.531 120.693 121.223 0.001 0.000 2.129 103 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 103 L C 2.156 179.021 176.870 -0.009 0.000 1.087 103 L CA 2.391 57.203 54.840 -0.046 0.000 0.757 103 L CB -0.409 41.553 42.059 -0.162 0.000 0.896 103 L HN 0.385 nan 8.230 nan 0.000 0.434 104 E N -0.122 120.111 120.200 0.054 0.000 2.107 104 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 104 E C 2.186 178.819 176.600 0.055 0.000 0.982 104 E CA 0.954 57.405 56.400 0.086 0.000 0.809 104 E CB -0.119 29.665 29.700 0.139 0.000 0.756 104 E HN 0.579 nan 8.360 nan 0.000 0.459 105 K N 0.810 121.236 120.400 0.044 0.000 2.148 105 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 105 K C 2.173 178.779 176.600 0.011 0.000 1.050 105 K CA 0.832 57.137 56.287 0.031 0.000 0.942 105 K CB 0.004 32.522 32.500 0.030 0.000 0.724 105 K HN -0.059 nan 8.250 nan 0.000 0.446 106 K N 1.239 121.637 120.400 -0.004 0.000 2.148 106 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 106 K C 1.917 178.490 176.600 -0.045 0.000 1.050 106 K CA 0.878 57.151 56.287 -0.023 0.000 0.942 106 K CB 0.095 32.575 32.500 -0.033 0.000 0.724 106 K HN 0.062 nan 8.250 nan 0.000 0.446 107 L N 0.657 121.845 121.223 -0.059 0.000 2.095 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.204 107 L C 2.358 179.206 176.870 -0.036 0.000 1.080 107 L CA 0.731 55.502 54.840 -0.115 0.000 0.759 107 L CB -0.621 41.335 42.059 -0.172 0.000 0.914 107 L HN 0.237 nan 8.230 nan 0.000 0.439 108 N N 0.224 118.934 118.700 0.016 0.000 2.069 108 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 108 N C 1.870 177.394 175.510 0.023 0.000 1.031 108 N CA 1.542 54.618 53.050 0.045 0.000 0.852 108 N CB -0.052 38.464 38.487 0.048 0.000 1.018 108 N HN 0.186 nan 8.380 nan 0.000 0.423 109 Q N 0.465 120.270 119.800 0.007 0.000 2.002 109 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 109 Q C 1.907 177.905 176.000 -0.002 0.000 0.988 109 Q CA 2.321 58.125 55.803 0.002 0.000 0.843 109 Q CB -1.033 27.703 28.738 -0.003 0.000 0.908 109 Q HN 0.383 nan 8.270 nan 0.000 0.420 110 A N -0.190 122.619 122.820 -0.019 0.000 2.084 110 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 110 A C 2.114 179.691 177.584 -0.013 0.000 1.161 110 A CA 1.437 53.459 52.037 -0.025 0.000 0.653 110 A CB -0.669 18.299 19.000 -0.053 0.000 0.802 110 A HN 0.453 nan 8.150 nan 0.000 0.457 111 L N -1.186 120.036 121.223 -0.001 0.000 2.068 111 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 111 L C 2.480 179.380 176.870 0.049 0.000 1.076 111 L CA 0.757 55.607 54.840 0.017 0.000 0.753 111 L CB -0.397 41.691 42.059 0.049 0.000 0.910 111 L HN 0.349 nan 8.230 nan 0.000 0.439 112 L N -0.337 120.912 121.223 0.043 0.000 2.079 112 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 112 L C 2.231 179.141 176.870 0.068 0.000 1.081 112 L CA 1.094 55.962 54.840 0.048 0.000 0.752 112 L CB -0.687 41.380 42.059 0.014 0.000 0.896 112 L HN 0.332 nan 8.230 nan 0.000 0.433 113 D N 0.004 120.426 120.400 0.038 0.000 2.097 113 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 113 D C 2.101 178.420 176.300 0.032 0.000 0.989 113 D CA 1.105 55.122 54.000 0.028 0.000 0.827 113 D CB -0.190 40.614 40.800 0.007 0.000 0.966 113 D HN 0.159 nan 8.370 nan 0.000 0.456 114 L N 0.788 122.028 121.223 0.028 0.000 2.083 114 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 114 L C 2.196 179.080 176.870 0.024 0.000 1.083 114 L CA 1.662 56.509 54.840 0.011 0.000 0.752 114 L CB -0.674 41.383 42.059 -0.003 0.000 0.899 114 L HN 0.134 nan 8.230 nan 0.000 0.433 115 H N -0.326 118.738 119.070 -0.009 0.000 2.321 115 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 115 H C 1.954 177.281 175.328 -0.001 0.000 1.087 115 H CA 1.655 57.704 56.048 0.000 0.000 1.319 115 H CB 0.137 29.903 29.762 0.006 0.000 1.379 115 H HN 0.438 nan 8.280 nan 0.000 0.501 116 A N 1.529 124.445 122.820 0.160 0.000 1.865 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 116 A C 2.582 180.173 177.584 0.013 0.000 1.191 116 A CA 1.700 53.795 52.037 0.097 0.000 0.623 116 A CB -1.115 17.927 19.000 0.071 0.000 0.826 116 A HN 0.442 nan 8.150 nan 0.000 0.444 117 L N 0.331 121.550 121.223 -0.007 0.000 2.081 117 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 117 L C 2.272 179.105 176.870 -0.062 0.000 1.080 117 L CA 2.503 57.322 54.840 -0.035 0.000 0.754 117 L CB -1.119 40.914 42.059 -0.042 0.000 0.893 117 L HN 0.307 nan 8.230 nan 0.000 0.433 118 G N -1.824 106.922 108.800 -0.090 0.000 2.402 118 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 118 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 118 G C 1.545 176.378 174.900 -0.113 0.000 1.162 118 G CA 0.759 45.786 45.100 -0.121 0.000 0.777 118 G HN 0.490 nan 8.290 nan 0.000 0.539 119 S N 1.176 116.805 115.700 -0.118 0.000 2.356 119 S HA -0.048 4.421 4.470 -0.000 0.000 0.223 119 S C 2.812 177.395 174.600 -0.029 0.000 1.032 119 S CA 1.259 59.422 58.200 -0.061 0.000 1.005 119 S CB -0.446 62.757 63.200 0.005 0.000 0.867 119 S HN 0.577 nan 8.310 nan 0.000 0.449 120 A N 1.876 124.681 122.820 -0.024 0.000 1.908 120 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 120 A C 1.907 179.475 177.584 -0.027 0.000 1.181 120 A CA 1.183 53.209 52.037 -0.019 0.000 0.627 120 A CB -0.311 18.678 19.000 -0.019 0.000 0.818 120 A HN 0.244 nan 8.150 nan 0.000 0.445 121 R N 0.386 120.862 120.500 -0.041 0.000 2.335 121 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 121 R C 0.345 176.626 176.300 -0.032 0.000 0.940 121 R CA 0.883 56.957 56.100 -0.043 0.000 1.086 121 R CB -1.403 28.857 30.300 -0.066 0.000 1.073 121 R HN 0.788 nan 8.270 nan 0.000 0.504 122 T N -0.942 113.596 114.554 -0.026 0.000 3.549 122 T HA -0.204 4.146 4.350 -0.000 0.000 0.398 122 T C -0.321 174.375 174.700 -0.006 0.000 0.766 122 T CA 0.621 62.712 62.100 -0.014 0.000 2.007 122 T CB -1.411 67.454 68.868 -0.004 0.000 1.727 122 T HN 0.133 nan 8.240 nan 0.000 0.693 123 D N 2.119 122.509 120.400 -0.017 0.000 2.458 123 D HA 0.300 4.940 4.640 -0.000 0.000 0.258 123 D C -0.670 175.634 176.300 0.007 0.000 1.134 123 D CA -2.210 51.797 54.000 0.013 0.000 0.915 123 D CB 1.643 42.449 40.800 0.011 0.000 1.028 123 D HN 0.279 nan 8.370 nan 0.000 0.508 124 P HA -0.165 nan 4.420 nan 0.000 0.217 124 P C 1.477 178.825 177.300 0.080 0.000 1.151 124 P CA 0.879 64.003 63.100 0.040 0.000 0.828 124 P CB 0.401 32.132 31.700 0.052 0.000 0.788 125 H N 0.366 119.450 119.070 0.023 0.000 2.290 125 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 125 H C 1.993 177.361 175.328 0.067 0.000 1.087 125 H CA 1.373 57.444 56.048 0.039 0.000 1.291 125 H CB -0.350 29.423 29.762 0.019 0.000 1.369 125 H HN -0.050 nan 8.280 nan 0.000 0.492 126 L N 0.642 121.837 121.223 -0.047 0.000 2.191 126 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 126 L C 2.441 179.291 176.870 -0.032 0.000 1.103 126 L CA 1.296 56.087 54.840 -0.082 0.000 0.769 126 L CB -0.681 41.375 42.059 -0.004 0.000 0.908 126 L HN 0.355 nan 8.230 nan 0.000 0.438 127 C N -0.719 118.532 119.300 -0.082 0.000 2.475 127 C HA -0.042 4.417 4.460 -0.000 0.000 0.279 127 C C 2.408 177.419 174.990 0.035 0.000 1.322 127 C CA 0.673 59.600 59.018 -0.151 0.000 1.734 127 C CB -0.682 26.885 27.740 -0.289 0.000 2.005 127 C HN 0.663 nan 8.230 nan 0.000 0.495 128 D N 0.081 120.497 120.400 0.026 0.000 2.117 128 D HA -0.155 4.484 4.640 -0.000 0.000 0.198 128 D C 1.839 178.129 176.300 -0.017 0.000 0.982 128 D CA 1.065 55.084 54.000 0.031 0.000 0.828 128 D CB -0.368 40.459 40.800 0.045 0.000 0.967 128 D HN 0.468 nan 8.370 nan 0.000 0.464 129 F N 0.690 120.504 119.950 -0.226 0.000 2.065 129 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 129 F C 2.021 177.770 175.800 -0.086 0.000 1.112 129 F CA 1.519 59.362 58.000 -0.260 0.000 1.212 129 F CB -0.297 38.516 39.000 -0.311 0.000 0.975 129 F HN -0.014 nan 8.300 nan 0.000 0.476 130 L N 0.057 121.327 121.223 0.080 0.000 2.141 130 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 130 L C 2.322 179.253 176.870 0.102 0.000 1.094 130 L CA 1.501 56.378 54.840 0.063 0.000 0.763 130 L CB -0.679 41.453 42.059 0.121 0.000 0.908 130 L HN 0.205 nan 8.230 nan 0.000 0.437 131 E N -0.767 119.483 120.200 0.083 0.000 2.072 131 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 131 E C 2.113 178.716 176.600 0.005 0.000 0.982 131 E CA 1.630 58.067 56.400 0.063 0.000 0.803 131 E CB -0.016 29.729 29.700 0.075 0.000 0.755 131 E HN 0.399 nan 8.360 nan 0.000 0.453 132 T N -0.047 114.450 114.554 -0.094 0.000 2.812 132 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 132 T C 1.199 175.870 174.700 -0.048 0.000 1.042 132 T CA 1.068 63.083 62.100 -0.142 0.000 1.140 132 T CB -0.058 68.628 68.868 -0.302 0.000 0.870 132 T HN 0.200 nan 8.240 nan 0.000 0.445 133 H N -1.293 117.687 119.070 -0.149 0.000 2.705 133 H HA 0.388 4.944 4.556 -0.000 0.000 0.269 133 H C 0.856 175.928 175.328 -0.428 0.000 0.998 133 H CA -0.271 55.583 56.048 -0.322 0.000 1.193 133 H CB 0.200 29.622 29.762 -0.565 0.000 1.485 133 H HN 0.408 nan 8.280 nan 0.000 0.521 134 F N -0.923 118.997 119.950 -0.050 0.000 2.421 134 F HA 0.147 4.674 4.527 -0.000 0.000 0.270 134 F C 2.058 177.880 175.800 0.036 0.000 0.894 134 F CA -0.113 57.896 58.000 0.015 0.000 1.128 134 F CB 0.106 39.142 39.000 0.061 0.000 1.011 134 F HN -0.128 nan 8.300 nan 0.000 0.788 135 L N 0.563 121.931 121.223 0.241 0.000 1.990 135 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 135 L C 2.069 178.988 176.870 0.083 0.000 1.072 135 L CA 1.930 56.848 54.840 0.131 0.000 0.755 135 L CB -0.501 41.602 42.059 0.073 0.000 0.889 135 L HN 0.182 nan 8.230 nan 0.000 0.432 136 D N -0.502 119.933 120.400 0.058 0.000 2.183 136 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 136 D C 2.099 178.418 176.300 0.031 0.000 0.969 136 D CA 0.778 54.797 54.000 0.033 0.000 0.842 136 D CB 0.128 40.938 40.800 0.018 0.000 0.957 136 D HN 0.183 nan 8.370 nan 0.000 0.484 137 E N 0.502 120.721 120.200 0.031 0.000 2.153 137 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 137 E C 1.914 178.545 176.600 0.051 0.000 0.988 137 E CA 0.658 57.066 56.400 0.013 0.000 0.811 137 E CB -0.013 29.663 29.700 -0.041 0.000 0.746 137 E HN 0.474 nan 8.360 nan 0.000 0.466 138 E N 0.340 120.595 120.200 0.091 0.000 2.076 138 E HA -0.058 4.291 4.350 -0.000 0.000 0.190 138 E C 2.363 179.007 176.600 0.073 0.000 0.979 138 E CA 0.397 56.861 56.400 0.107 0.000 0.807 138 E CB -0.052 29.730 29.700 0.137 0.000 0.761 138 E HN 0.085 nan 8.360 nan 0.000 0.454 139 V N 1.756 121.702 119.914 0.054 0.000 2.295 139 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 139 V C 2.370 178.480 176.094 0.027 0.000 1.049 139 V CA 1.734 64.056 62.300 0.035 0.000 1.024 139 V CB -0.429 31.407 31.823 0.023 0.000 0.648 139 V HN 0.179 nan 8.190 nan 0.000 0.447 140 K N -0.501 119.913 120.400 0.023 0.000 2.063 140 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 140 K C 2.114 178.726 176.600 0.019 0.000 1.048 140 K CA 1.588 57.882 56.287 0.012 0.000 0.928 140 K CB -0.373 32.131 32.500 0.006 0.000 0.713 140 K HN 0.282 nan 8.250 nan 0.000 0.442 141 L N 1.351 122.598 121.223 0.040 0.000 2.027 141 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 141 L C 1.866 178.783 176.870 0.079 0.000 1.074 141 L CA 1.502 56.382 54.840 0.067 0.000 0.745 141 L CB -0.287 41.820 42.059 0.080 0.000 0.898 141 L HN 0.123 nan 8.230 nan 0.000 0.433 142 I N -0.259 120.354 120.570 0.072 0.000 2.226 142 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 142 I C 2.456 178.594 176.117 0.036 0.000 1.100 142 I CA 1.472 62.814 61.300 0.070 0.000 1.374 142 I CB -0.409 37.627 38.000 0.061 0.000 1.057 142 I HN 0.261 nan 8.210 nan 0.000 0.413 143 K N 1.752 122.161 120.400 0.014 0.000 2.097 143 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 143 K C 1.968 178.535 176.600 -0.056 0.000 1.049 143 K CA 1.704 57.983 56.287 -0.014 0.000 0.933 143 K CB -0.282 32.209 32.500 -0.014 0.000 0.717 143 K HN 0.135 nan 8.250 nan 0.000 0.442 144 K N -0.175 120.190 120.400 -0.060 0.000 2.025 144 K HA -0.049 4.270 4.320 -0.000 0.000 0.207 144 K C 2.050 178.478 176.600 -0.287 0.000 1.049 144 K CA 1.756 57.946 56.287 -0.162 0.000 0.933 144 K CB -0.089 32.371 32.500 -0.065 0.000 0.714 144 K HN 0.198 nan 8.250 nan 0.000 0.438 145 M N -0.378 119.191 119.600 -0.051 0.000 2.229 145 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 145 M C 2.235 178.537 176.300 0.003 0.000 1.063 145 M CA 1.478 56.808 55.300 0.049 0.000 1.114 145 M CB -0.393 32.337 32.600 0.217 0.000 1.387 145 M HN 0.321 nan 8.290 nan 0.000 0.420 146 G N 0.989 109.780 108.800 -0.014 0.000 2.476 146 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 146 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 146 G C 1.144 176.023 174.900 -0.035 0.000 1.164 146 G CA 1.239 46.335 45.100 -0.007 0.000 0.768 146 G HN 0.398 nan 8.290 nan 0.000 0.560 147 D N 0.044 120.379 120.400 -0.109 0.000 2.149 147 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 147 D C 2.147 178.404 176.300 -0.071 0.000 0.990 147 D CA 1.018 54.947 54.000 -0.119 0.000 0.839 147 D CB -0.261 40.424 40.800 -0.192 0.000 0.948 147 D HN 0.298 nan 8.370 nan 0.000 0.460 148 H N 0.722 119.760 119.070 -0.054 0.000 2.321 148 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 148 H C 2.562 177.872 175.328 -0.030 0.000 1.087 148 H CA 0.428 56.423 56.048 -0.089 0.000 1.319 148 H CB -0.673 28.988 29.762 -0.169 0.000 1.379 148 H HN 0.142 nan 8.280 nan 0.000 0.501 149 L N 0.050 121.352 121.223 0.132 0.000 2.042 149 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 149 L C 2.521 179.449 176.870 0.098 0.000 1.076 149 L CA 1.667 56.573 54.840 0.110 0.000 0.749 149 L CB -0.510 41.605 42.059 0.094 0.000 0.893 149 L HN 0.270 nan 8.230 nan 0.000 0.432 150 T N -0.729 113.863 114.554 0.063 0.000 2.708 150 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 150 T C 1.708 176.464 174.700 0.093 0.000 1.037 150 T CA 1.394 63.530 62.100 0.059 0.000 1.146 150 T CB -0.213 68.670 68.868 0.025 0.000 0.865 150 T HN 0.334 nan 8.240 nan 0.000 0.435 151 N N 1.100 119.843 118.700 0.072 0.000 2.188 151 N HA 0.052 4.792 4.740 -0.000 0.000 0.184 151 N C 1.961 177.505 175.510 0.056 0.000 1.018 151 N CA 0.773 53.858 53.050 0.058 0.000 0.858 151 N CB -0.327 38.188 38.487 0.046 0.000 0.989 151 N HN 0.345 nan 8.380 nan 0.000 0.426 152 L N 0.544 121.807 121.223 0.067 0.000 2.017 152 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 152 L C 2.549 179.463 176.870 0.074 0.000 1.073 152 L CA 1.156 56.027 54.840 0.053 0.000 0.745 152 L CB -0.738 41.358 42.059 0.061 0.000 0.894 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 H N 0.746 119.833 119.070 0.029 0.000 2.421 153 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 153 H C 2.333 177.674 175.328 0.021 0.000 1.087 153 H CA 1.548 57.614 56.048 0.030 0.000 1.330 153 H CB 0.169 29.950 29.762 0.032 0.000 1.388 153 H HN 0.225 nan 8.280 nan 0.000 0.526 154 R N 0.526 121.071 120.500 0.074 0.000 2.148 154 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 154 R C 1.397 177.676 176.300 -0.035 0.000 1.088 154 R CA 0.334 56.450 56.100 0.026 0.000 0.985 154 R CB 0.002 30.338 30.300 0.059 0.000 0.880 154 R HN 0.285 nan 8.270 nan 0.000 0.451 155 L N 0.638 121.841 121.223 -0.033 0.000 2.855 155 L HA 0.181 4.521 4.340 -0.000 0.000 0.245 155 L C 0.596 177.432 176.870 -0.056 0.000 1.276 155 L CA 0.013 54.832 54.840 -0.036 0.000 1.118 155 L CB 0.587 42.633 42.059 -0.022 0.000 1.444 155 L HN 0.242 nan 8.230 nan 0.000 0.440 156 G N -0.730 108.011 108.800 -0.098 0.000 4.921 156 G HA2 0.531 4.491 3.960 -0.000 0.000 0.248 156 G HA3 0.531 4.491 3.960 -0.000 0.000 0.248 156 G C 0.041 174.881 174.900 -0.101 0.000 1.026 156 G CA 0.327 45.364 45.100 -0.106 0.000 0.825 156 G HN 0.438 nan 8.290 nan 0.000 0.538 157 G N 0.347 109.107 108.800 -0.066 0.000 2.450 157 G HA2 0.590 4.550 3.960 -0.000 0.000 0.273 157 G HA3 0.590 4.550 3.960 -0.000 0.000 0.273 157 G C -1.822 173.063 174.900 -0.026 0.000 1.221 157 G CA 0.104 45.177 45.100 -0.045 0.000 0.900 157 G HN -0.069 nan 8.290 nan 0.000 0.483 158 P HA 0.148 nan 4.420 nan 0.000 0.227 158 P C 0.700 177.996 177.300 -0.007 0.000 1.161 158 P CA 0.882 63.976 63.100 -0.009 0.000 0.788 158 P CB 0.576 32.273 31.700 -0.005 0.000 0.822 159 E N 0.133 120.330 120.200 -0.006 0.000 2.416 159 E HA 0.211 4.561 4.350 -0.000 0.000 0.189 159 E C 1.786 178.384 176.600 -0.004 0.000 1.091 159 E CA 0.113 56.513 56.400 -0.000 0.000 0.889 159 E CB -0.722 28.984 29.700 0.010 0.000 1.015 159 E HN 0.144 nan 8.360 nan 0.000 0.479 160 A N 0.178 122.991 122.820 -0.011 0.000 1.948 160 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 160 A C 1.712 179.290 177.584 -0.010 0.000 1.177 160 A CA 1.182 53.211 52.037 -0.013 0.000 0.636 160 A CB -0.849 18.141 19.000 -0.017 0.000 0.815 160 A HN 0.333 nan 8.150 nan 0.000 0.449 161 G N -0.346 108.449 108.800 -0.008 0.000 2.346 161 G HA2 0.404 4.364 3.960 -0.000 0.000 0.275 161 G HA3 0.404 4.364 3.960 -0.000 0.000 0.275 161 G C 0.542 175.438 174.900 -0.006 0.000 1.190 161 G CA -0.310 44.785 45.100 -0.008 0.000 1.015 161 G HN 0.295 nan 8.290 nan 0.000 0.441 162 L N 3.255 124.474 121.223 -0.008 0.000 2.737 162 L HA 0.229 4.569 4.340 -0.000 0.000 0.182 162 L C 2.639 179.505 176.870 -0.007 0.000 1.361 162 L CA 0.328 55.165 54.840 -0.006 0.000 0.955 162 L CB -0.916 41.139 42.059 -0.005 0.000 1.267 162 L HN 0.550 nan 8.230 nan 0.000 0.572 163 G N 1.368 110.162 108.800 -0.010 0.000 3.152 163 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.197 163 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.197 163 G C 0.649 175.544 174.900 -0.009 0.000 1.195 163 G CA 0.344 45.438 45.100 -0.010 0.000 0.956 163 G HN 0.281 nan 8.290 nan 0.000 0.537 164 E N 0.000 120.196 120.200 -0.007 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 164 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440