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 2z9n_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 D N 2.075 122.467 120.400 -0.013 0.000 2.378 2 D HA 0.446 5.085 4.640 -0.003 0.000 0.265 2 D C -2.309 173.981 176.300 -0.017 0.000 1.229 2 D CA -0.799 53.192 54.000 -0.016 0.000 0.914 2 D CB 1.637 42.427 40.800 -0.017 0.000 1.140 2 D HN 0.171 nan 8.370 nan 0.000 0.516 3 P HA 0.468 nan 4.420 nan 0.000 0.286 3 P C -1.903 175.385 177.300 -0.020 0.000 1.292 3 P CA -1.334 61.757 63.100 -0.016 0.000 0.842 3 P CB 0.819 32.512 31.700 -0.012 0.000 1.207 4 P HA -0.304 nan 4.420 nan 0.000 0.222 4 P C 0.632 177.918 177.300 -0.024 0.000 1.147 4 P CA 3.008 66.094 63.100 -0.023 0.000 0.958 4 P CB -0.624 31.070 31.700 -0.011 0.000 0.788 5 A N -4.127 118.683 122.820 -0.016 0.000 2.771 5 A HA -0.277 4.041 4.320 -0.003 0.000 0.294 5 A C 0.716 178.289 177.584 -0.018 0.000 1.500 5 A CA 0.846 52.873 52.037 -0.017 0.000 0.829 5 A CB -2.493 16.495 19.000 -0.020 0.000 0.998 5 A HN 0.423 nan 8.150 nan 0.000 0.526 6 c N -0.266 118.327 118.600 -0.011 0.000 2.652 6 c HA 0.527 5.095 4.570 -0.003 0.000 0.412 6 c C 1.965 176.053 174.090 -0.004 0.000 1.294 6 c CA 0.207 56.535 56.329 -0.003 0.000 2.127 6 c CB 0.012 42.539 42.510 0.029 0.000 2.691 6 c HN 1.041 nan 8.230 nan 0.000 0.615 7 G N 2.467 111.258 108.800 -0.014 0.000 2.418 7 G HA2 0.337 4.295 3.960 -0.003 0.000 0.276 7 G HA3 0.337 4.295 3.960 -0.003 0.000 0.276 7 G C -0.338 174.551 174.900 -0.018 0.000 1.442 7 G CA 0.006 45.091 45.100 -0.025 0.000 1.066 7 G HN 0.740 nan 8.290 nan 0.000 0.553 8 S N -1.086 114.593 115.700 -0.036 0.000 2.521 8 S HA 0.594 5.062 4.470 -0.003 0.000 0.295 8 S C -0.488 174.074 174.600 -0.063 0.000 1.098 8 S CA -0.420 57.760 58.200 -0.033 0.000 0.999 8 S CB 1.007 64.189 63.200 -0.031 0.000 1.034 8 S HN 0.392 nan 8.310 nan 0.000 0.483 9 I N 2.617 123.164 120.570 -0.038 0.000 2.493 9 I HA 0.413 4.581 4.170 -0.003 0.000 0.298 9 I C -0.394 175.688 176.117 -0.058 0.000 0.998 9 I CA -1.069 60.202 61.300 -0.048 0.000 1.137 9 I CB 1.904 39.940 38.000 0.061 0.000 1.310 9 I HN 0.219 nan 8.210 nan 0.000 0.445 10 V N 7.597 127.411 119.914 -0.167 0.000 2.470 10 V HA 0.132 4.250 4.120 -0.003 0.000 0.276 10 V C -1.978 174.191 176.094 0.126 0.000 1.040 10 V CA -1.195 61.043 62.300 -0.103 0.000 1.008 10 V CB 0.511 32.117 31.823 -0.360 0.000 0.990 10 V HN 0.569 nan 8.190 nan 0.000 0.477 11 P HA 0.196 nan 4.420 nan 0.000 0.271 11 P C 0.702 178.105 177.300 0.172 0.000 1.233 11 P CA -0.185 62.992 63.100 0.130 0.000 0.789 11 P CB 0.678 32.411 31.700 0.054 0.000 0.951 12 R N 1.329 121.842 120.500 0.021 0.000 2.070 12 R HA -0.174 4.165 4.340 -0.003 0.000 0.233 12 R C 1.824 177.749 176.300 -0.626 0.000 1.137 12 R CA 1.672 57.540 56.100 -0.387 0.000 0.945 12 R CB -0.537 29.584 30.300 -0.299 0.000 0.845 12 R HN 0.480 nan 8.270 nan 0.000 0.430 13 R N 0.902 121.226 120.500 -0.293 0.000 2.366 13 R HA -0.058 4.281 4.340 -0.003 0.000 0.201 13 R C 1.218 177.437 176.300 -0.135 0.000 1.057 13 R CA 1.173 57.139 56.100 -0.223 0.000 1.086 13 R CB -0.418 29.806 30.300 -0.127 0.000 0.914 13 R HN 0.412 nan 8.270 nan 0.000 0.476 14 E N 0.306 120.453 120.200 -0.088 0.000 2.290 14 E HA 0.002 4.351 4.350 -0.003 0.000 0.197 14 E C 0.674 177.364 176.600 0.149 0.000 0.948 14 E CA 0.244 56.676 56.400 0.054 0.000 0.895 14 E CB 0.064 29.837 29.700 0.123 0.000 0.865 14 E HN 0.630 nan 8.360 nan 0.000 0.486 15 W N 0.073 121.424 121.300 0.085 0.000 3.278 15 W HA 0.415 5.073 4.660 -0.004 0.000 0.308 15 W C 0.269 176.819 176.519 0.051 0.000 1.253 15 W CA -0.179 57.226 57.345 0.100 0.000 1.759 15 W CB -0.129 29.436 29.460 0.175 0.000 1.093 15 W HN 0.085 nan 8.180 nan 0.000 0.648 16 R N 0.161 120.529 120.500 -0.221 0.000 3.804 16 R HA -0.172 4.167 4.340 -0.003 0.000 0.459 16 R C 0.762 176.837 176.300 -0.374 0.000 1.009 16 R CA 0.643 56.607 56.100 -0.227 0.000 1.210 16 R CB -1.719 28.558 30.300 -0.039 0.000 1.860 16 R HN 0.191 nan 8.270 nan 0.000 0.526 17 A N 1.012 123.302 122.820 -0.884 0.000 2.639 17 A HA 0.129 4.447 4.320 -0.003 0.000 0.229 17 A C 0.797 178.180 177.584 -0.335 0.000 1.062 17 A CA 0.610 52.199 52.037 -0.747 0.000 0.761 17 A CB 0.128 18.359 19.000 -1.281 0.000 0.988 17 A HN 0.302 nan 8.150 nan 0.000 0.510 18 L N 0.690 121.816 121.223 -0.161 0.000 2.475 18 L HA 0.413 4.751 4.340 -0.003 0.000 0.250 18 L C 1.225 178.034 176.870 -0.101 0.000 1.224 18 L CA -0.050 54.735 54.840 -0.091 0.000 0.821 18 L CB 0.239 42.284 42.059 -0.024 0.000 1.141 18 L HN 0.855 nan 8.230 nan 0.000 0.494 19 A N 1.003 123.782 122.820 -0.068 0.000 2.477 19 A HA 0.251 4.570 4.320 -0.003 0.000 0.246 19 A C 0.286 177.848 177.584 -0.036 0.000 1.078 19 A CA -0.029 51.972 52.037 -0.060 0.000 0.770 19 A CB 0.363 19.338 19.000 -0.041 0.000 1.011 19 A HN 0.614 nan 8.150 nan 0.000 0.494 20 S N 0.088 115.766 115.700 -0.037 0.000 2.593 20 S HA 0.211 4.679 4.470 -0.003 0.000 0.269 20 S C 0.684 175.279 174.600 -0.007 0.000 1.334 20 S CA -0.203 57.988 58.200 -0.015 0.000 1.015 20 S CB 0.340 63.528 63.200 -0.020 0.000 0.912 20 S HN 0.676 nan 8.310 nan 0.000 0.541 21 E N 0.684 120.885 120.200 0.002 0.000 2.572 21 E HA 0.155 4.503 4.350 -0.003 0.000 0.220 21 E C -0.172 176.425 176.600 -0.006 0.000 0.945 21 E CA 0.038 56.440 56.400 0.002 0.000 1.070 21 E CB 0.303 30.013 29.700 0.016 0.000 1.090 21 E HN 0.653 nan 8.360 nan 0.000 0.506 22 c N 0.883 119.474 118.600 -0.014 0.000 2.536 22 c HA 0.415 4.983 4.570 -0.003 0.000 0.396 22 c C 1.630 175.708 174.090 -0.020 0.000 1.279 22 c CA -0.483 55.829 56.329 -0.027 0.000 2.148 22 c CB 0.574 43.057 42.510 -0.045 0.000 2.584 22 c HN 0.266 nan 8.230 nan 0.000 0.579 23 R N -0.460 120.027 120.500 -0.021 0.000 2.394 23 R HA 0.111 4.449 4.340 -0.003 0.000 0.220 23 R C 0.302 176.594 176.300 -0.013 0.000 0.887 23 R CA -0.135 55.957 56.100 -0.013 0.000 1.034 23 R CB 0.225 30.519 30.300 -0.011 0.000 1.179 23 R HN 0.752 nan 8.270 nan 0.000 0.561 24 E N 1.971 122.157 120.200 -0.023 0.000 2.415 24 E HA -0.034 4.314 4.350 -0.003 0.000 0.260 24 E C -0.456 176.141 176.600 -0.005 0.000 1.016 24 E CA 0.256 56.644 56.400 -0.020 0.000 0.924 24 E CB 0.622 30.300 29.700 -0.038 0.000 0.961 24 E HN -0.071 nan 8.360 nan 0.000 0.459 25 R N 3.704 124.208 120.500 0.006 0.000 2.368 25 R HA 0.300 4.639 4.340 -0.003 0.000 0.302 25 R C -0.476 175.844 176.300 0.034 0.000 1.002 25 R CA -0.409 55.705 56.100 0.023 0.000 0.929 25 R CB 0.624 30.938 30.300 0.023 0.000 1.073 25 R HN 0.474 nan 8.270 nan 0.000 0.464 26 L N 1.720 122.978 121.223 0.059 0.000 2.466 26 L HA 0.282 4.620 4.340 -0.003 0.000 0.257 26 L C 0.310 177.221 176.870 0.068 0.000 1.189 26 L CA -0.076 54.811 54.840 0.077 0.000 0.813 26 L CB 1.501 43.634 42.059 0.123 0.000 1.118 26 L HN 0.647 nan 8.230 nan 0.000 0.471 27 T N 2.950 117.544 114.554 0.066 0.000 2.772 27 T HA 0.440 4.788 4.350 -0.003 0.000 0.288 27 T C -0.441 174.293 174.700 0.057 0.000 0.994 27 T CA -0.822 61.308 62.100 0.051 0.000 0.951 27 T CB 0.323 69.214 68.868 0.037 0.000 0.933 27 T HN 0.677 nan 8.240 nan 0.000 0.447 28 R N 4.568 125.095 120.500 0.044 0.000 2.664 28 R HA 0.706 5.045 4.340 -0.003 0.000 0.286 28 R C -2.369 173.934 176.300 0.005 0.000 0.967 28 R CA -1.866 54.251 56.100 0.028 0.000 0.933 28 R CB 0.373 30.684 30.300 0.019 0.000 1.146 28 R HN 0.424 nan 8.270 nan 0.000 0.468 29 P HA 0.028 nan 4.420 nan 0.000 0.267 29 P C -0.396 176.921 177.300 0.028 0.000 1.205 29 P CA -0.302 62.792 63.100 -0.009 0.000 0.765 29 P CB 0.911 32.599 31.700 -0.019 0.000 0.828 30 V N 4.569 124.511 119.914 0.047 0.000 2.567 30 V HA 0.279 4.397 4.120 -0.003 0.000 0.289 30 V C 1.830 177.977 176.094 0.088 0.000 1.049 30 V CA -0.264 62.102 62.300 0.109 0.000 0.969 30 V CB 1.238 33.162 31.823 0.167 0.000 0.995 30 V HN 0.730 nan 8.190 nan 0.000 0.471 31 R N 1.790 122.344 120.500 0.090 0.000 2.373 31 R HA 0.234 4.573 4.340 -0.003 0.000 0.221 31 R C -0.571 175.668 176.300 -0.101 0.000 0.893 31 R CA -0.033 56.039 56.100 -0.047 0.000 1.049 31 R CB 0.318 30.483 30.300 -0.225 0.000 1.119 31 R HN 0.581 nan 8.270 nan 0.000 0.535 32 Y N -0.006 120.461 120.300 0.279 0.000 2.468 32 Y HA 0.592 5.140 4.550 -0.003 0.000 0.342 32 Y C -0.548 175.531 175.900 0.299 0.000 1.021 32 Y CA -1.153 57.150 58.100 0.338 0.000 1.079 32 Y CB 2.569 41.314 38.460 0.475 0.000 1.226 32 Y HN -0.315 nan 8.280 nan 0.000 0.460 33 V N 3.292 123.470 119.914 0.440 0.000 2.638 33 V HA 0.467 4.585 4.120 -0.003 0.000 0.306 33 V C -1.005 175.258 176.094 0.281 0.000 1.052 33 V CA -0.932 61.556 62.300 0.313 0.000 0.885 33 V CB 1.973 33.941 31.823 0.242 0.000 0.999 33 V HN 0.520 nan 8.190 nan 0.000 0.424 34 V N 5.322 125.360 119.914 0.207 0.000 2.357 34 V HA 0.378 4.496 4.120 -0.003 0.000 0.284 34 V C -0.051 176.119 176.094 0.127 0.000 1.018 34 V CA -0.658 61.725 62.300 0.139 0.000 0.841 34 V CB 1.752 33.656 31.823 0.133 0.000 0.991 34 V HN 0.595 nan 8.190 nan 0.000 0.437 35 V N 5.847 125.869 119.914 0.180 0.000 2.389 35 V HA 0.386 4.504 4.120 -0.003 0.000 0.264 35 V C 0.661 176.885 176.094 0.216 0.000 1.049 35 V CA 0.170 62.597 62.300 0.212 0.000 0.932 35 V CB 1.254 33.199 31.823 0.202 0.000 1.011 35 V HN 1.068 nan 8.190 nan 0.000 0.475 36 S N 4.228 120.060 115.700 0.220 0.000 2.786 36 S HA 0.816 5.285 4.470 -0.003 0.000 0.307 36 S C -0.593 174.228 174.600 0.370 0.000 1.121 36 S CA -0.797 57.591 58.200 0.314 0.000 0.975 36 S CB 1.757 65.109 63.200 0.253 0.000 1.220 36 S HN 0.978 nan 8.310 nan 0.000 0.550 37 H N -2.906 116.307 119.070 0.238 0.000 2.954 37 H HA 0.500 5.054 4.556 -0.003 0.000 0.361 37 H C 0.490 175.943 175.328 0.209 0.000 1.122 37 H CA -0.509 55.680 56.048 0.235 0.000 1.217 37 H CB 1.074 31.021 29.762 0.308 0.000 1.776 37 H HN 0.573 nan 8.280 nan 0.000 0.533 38 T N 0.722 115.274 114.554 -0.003 0.000 2.977 38 T HA -0.004 4.344 4.350 -0.003 0.000 0.271 38 T C 1.772 176.334 174.700 -0.230 0.000 1.105 38 T CA 0.769 62.853 62.100 -0.028 0.000 1.116 38 T CB -0.419 68.456 68.868 0.011 0.000 0.878 38 T HN 1.456 nan 8.240 nan 0.000 0.509 39 A N 0.237 122.655 122.820 -0.670 0.000 3.413 39 A HA -0.046 4.272 4.320 -0.003 0.000 0.268 39 A C 1.153 178.597 177.584 -0.233 0.000 1.128 39 A CA 1.440 53.081 52.037 -0.659 0.000 1.062 39 A CB -2.236 16.464 19.000 -0.499 0.000 1.121 39 A HN 1.144 nan 8.150 nan 0.000 0.895 40 G N -0.619 108.090 108.800 -0.152 0.000 2.849 40 G HA2 0.603 4.561 3.960 -0.003 0.000 0.174 40 G HA3 0.603 4.561 3.960 -0.003 0.000 0.174 40 G C 0.357 175.212 174.900 -0.076 0.000 1.370 40 G CA 0.538 45.585 45.100 -0.089 0.000 1.040 40 G HN 1.671 nan 8.290 nan 0.000 0.582 41 S N -0.592 115.092 115.700 -0.027 0.000 2.545 41 S HA 0.368 4.837 4.470 -0.003 0.000 0.275 41 S C 0.199 174.869 174.600 0.116 0.000 1.299 41 S CA -0.560 57.666 58.200 0.043 0.000 1.048 41 S CB 0.315 63.536 63.200 0.035 0.000 0.938 41 S HN 0.880 nan 8.310 nan 0.000 0.496 42 H N -0.566 118.469 119.070 -0.059 0.000 2.408 42 H HA 0.757 5.324 4.556 0.019 0.000 0.345 42 H C 0.168 175.486 175.328 -0.016 0.000 1.547 42 H CA -1.146 54.891 56.048 -0.018 0.000 1.447 42 H CB 0.589 30.349 29.762 -0.003 0.000 1.686 42 H HN 0.973 nan 8.280 nan 0.000 0.625 43 c N -0.325 118.255 118.600 -0.032 0.000 3.284 43 c HA 0.338 4.907 4.570 -0.003 0.000 0.338 43 c C -1.332 172.719 174.090 -0.066 0.000 1.237 43 c CA -0.765 55.497 56.329 -0.112 0.000 1.276 43 c CB 1.629 44.090 42.510 -0.082 0.000 1.601 43 c HN 1.060 nan 8.230 nan 0.000 0.494 44 D N 0.176 120.534 120.400 -0.070 0.000 2.940 44 D HA 0.381 5.019 4.640 -0.003 0.000 0.366 44 D C -0.151 176.150 176.300 0.001 0.000 1.446 44 D CA 0.202 54.192 54.000 -0.017 0.000 0.780 44 D CB 0.102 40.888 40.800 -0.024 0.000 1.206 44 D HN 1.208 nan 8.370 nan 0.000 0.454 45 T N -4.015 110.545 114.554 0.010 0.000 3.097 45 T HA 0.421 4.769 4.350 -0.003 0.000 0.332 45 T C -2.650 172.083 174.700 0.056 0.000 1.269 45 T CA -1.473 60.643 62.100 0.027 0.000 1.076 45 T CB 2.280 71.155 68.868 0.011 0.000 1.209 45 T HN -0.388 nan 8.240 nan 0.000 0.474 46 P HA -0.072 nan 4.420 nan 0.000 0.221 46 P C 1.368 178.745 177.300 0.128 0.000 1.141 46 P CA 1.436 64.620 63.100 0.141 0.000 0.794 46 P CB -0.018 31.742 31.700 0.100 0.000 0.764 47 A N -0.568 122.295 122.820 0.071 0.000 1.887 47 A HA -0.075 4.244 4.320 -0.003 0.000 0.212 47 A C 2.328 179.924 177.584 0.021 0.000 1.198 47 A CA 1.569 53.637 52.037 0.052 0.000 0.628 47 A CB -1.244 17.777 19.000 0.035 0.000 0.847 47 A HN 0.288 nan 8.150 nan 0.000 0.449 48 S N -0.757 114.941 115.700 -0.004 0.000 2.383 48 S HA -0.166 4.302 4.470 -0.003 0.000 0.227 48 S C 1.901 176.453 174.600 -0.081 0.000 1.026 48 S CA 1.363 59.542 58.200 -0.036 0.000 0.981 48 S CB -1.120 62.053 63.200 -0.046 0.000 0.818 48 S HN 0.530 nan 8.310 nan 0.000 0.472 49 c N 2.019 120.554 118.600 -0.108 0.000 2.466 49 c HA 0.346 4.914 4.570 -0.003 0.000 0.278 49 c C 3.317 177.124 174.090 -0.472 0.000 1.288 49 c CA 0.365 56.523 56.329 -0.285 0.000 1.722 49 c CB -1.578 40.764 42.510 -0.279 0.000 2.017 49 c HN 0.746 nan 8.230 nan 0.000 0.488 50 A N -0.396 122.282 122.820 -0.237 0.000 1.978 50 A HA -0.224 4.095 4.320 -0.003 0.000 0.220 50 A C 2.178 179.751 177.584 -0.017 0.000 1.170 50 A CA 1.494 53.491 52.037 -0.066 0.000 0.636 50 A CB -0.492 18.639 19.000 0.219 0.000 0.810 50 A HN 0.727 nan 8.150 nan 0.000 0.448 51 Q N -1.281 118.497 119.800 -0.037 0.000 2.008 51 Q HA -0.145 4.193 4.340 -0.003 0.000 0.196 51 Q C 2.315 178.285 176.000 -0.049 0.000 0.973 51 Q CA 1.114 56.916 55.803 -0.002 0.000 0.826 51 Q CB -0.313 28.422 28.738 -0.005 0.000 0.894 51 Q HN 0.617 nan 8.270 nan 0.000 0.439 52 Q N 0.206 119.937 119.800 -0.115 0.000 2.133 52 Q HA -0.209 4.129 4.340 -0.003 0.000 0.208 52 Q C 1.917 177.812 176.000 -0.176 0.000 0.991 52 Q CA 1.726 57.451 55.803 -0.130 0.000 0.867 52 Q CB -0.316 28.329 28.738 -0.154 0.000 0.911 52 Q HN 0.374 nan 8.270 nan 0.000 0.417 53 A N 1.217 123.839 122.820 -0.330 0.000 1.883 53 A HA -0.267 4.051 4.320 -0.003 0.000 0.217 53 A C 1.983 179.482 177.584 -0.143 0.000 1.186 53 A CA 2.034 53.792 52.037 -0.466 0.000 0.624 53 A CB -0.663 17.725 19.000 -1.021 0.000 0.822 53 A HN 0.628 nan 8.150 nan 0.000 0.444 54 Q N -0.145 119.726 119.800 0.117 0.000 2.224 54 Q HA -0.130 4.208 4.340 -0.003 0.000 0.203 54 Q C 1.637 177.720 176.000 0.138 0.000 0.970 54 Q CA 1.256 57.224 55.803 0.275 0.000 0.865 54 Q CB -0.551 28.353 28.738 0.277 0.000 0.922 54 Q HN 0.808 nan 8.270 nan 0.000 0.445 55 N N 1.117 119.855 118.700 0.065 0.000 2.006 55 N HA -0.172 4.566 4.740 -0.003 0.000 0.196 55 N C 1.877 177.443 175.510 0.094 0.000 1.057 55 N CA 1.661 54.746 53.050 0.059 0.000 0.853 55 N CB -0.247 38.249 38.487 0.015 0.000 1.051 55 N HN -0.037 nan 8.380 nan 0.000 0.423 56 V N 1.481 121.428 119.914 0.054 0.000 2.357 56 V HA -0.331 3.787 4.120 -0.003 0.000 0.257 56 V C 2.459 178.538 176.094 -0.024 0.000 1.082 56 V CA 1.764 64.091 62.300 0.046 0.000 1.078 56 V CB -0.690 31.109 31.823 -0.040 0.000 0.663 56 V HN 0.412 nan 8.190 nan 0.000 0.455 57 Q N -0.042 119.788 119.800 0.050 0.000 1.990 57 Q HA -0.198 4.141 4.340 -0.003 0.000 0.200 57 Q C 2.593 178.679 176.000 0.143 0.000 0.980 57 Q CA 2.295 58.163 55.803 0.108 0.000 0.832 57 Q CB -0.173 28.724 28.738 0.265 0.000 0.897 57 Q HN 0.845 nan 8.270 nan 0.000 0.427 58 S N 0.045 115.836 115.700 0.152 0.000 2.374 58 S HA -0.249 4.219 4.470 -0.003 0.000 0.227 58 S C 1.907 176.620 174.600 0.188 0.000 1.037 58 S CA 1.480 59.766 58.200 0.143 0.000 1.024 58 S CB -1.057 62.214 63.200 0.119 0.000 0.861 58 S HN 0.553 nan 8.310 nan 0.000 0.456 59 Y N 2.894 123.249 120.300 0.092 0.000 2.165 59 Y HA -0.193 4.355 4.550 -0.003 0.000 0.286 59 Y C 2.270 178.254 175.900 0.140 0.000 1.155 59 Y CA 1.723 59.888 58.100 0.108 0.000 1.164 59 Y CB -1.047 37.502 38.460 0.148 0.000 0.978 59 Y HN 0.511 nan 8.280 nan 0.000 0.513 60 H N -2.284 116.664 119.070 -0.202 0.000 2.470 60 H HA -0.041 4.514 4.556 -0.001 0.000 0.289 60 H C 2.305 177.567 175.328 -0.110 0.000 1.033 60 H CA 0.939 56.793 56.048 -0.325 0.000 1.331 60 H CB 0.172 29.948 29.762 0.022 0.000 1.414 60 H HN 0.352 nan 8.280 nan 0.000 0.545 61 V N 1.726 121.724 119.914 0.140 0.000 2.426 61 V HA -0.125 3.994 4.120 -0.003 0.000 0.242 61 V C 2.341 178.472 176.094 0.063 0.000 1.036 61 V CA 1.155 63.531 62.300 0.127 0.000 1.044 61 V CB -0.015 31.883 31.823 0.126 0.000 0.688 61 V HN 0.383 nan 8.190 nan 0.000 0.462 62 R N -0.336 120.195 120.500 0.052 0.000 2.087 62 R HA 0.090 4.428 4.340 -0.003 0.000 0.216 62 R C 2.029 178.333 176.300 0.007 0.000 1.114 62 R CA 1.360 57.481 56.100 0.035 0.000 1.002 62 R CB -0.900 29.428 30.300 0.048 0.000 0.903 62 R HN 0.504 nan 8.270 nan 0.000 0.445 63 N N 1.298 120.005 118.700 0.011 0.000 2.022 63 N HA -0.068 4.670 4.740 -0.003 0.000 0.194 63 N C 1.920 177.346 175.510 -0.140 0.000 1.057 63 N CA 1.323 54.367 53.050 -0.010 0.000 0.849 63 N CB -0.078 38.489 38.487 0.134 0.000 1.044 63 N HN 0.077 nan 8.380 nan 0.000 0.424 64 L N -0.571 120.448 121.223 -0.341 0.000 2.217 64 L HA 0.038 4.377 4.340 -0.003 0.000 0.211 64 L C 1.592 178.267 176.870 -0.326 0.000 1.107 64 L CA 0.849 55.375 54.840 -0.523 0.000 0.783 64 L CB -0.416 40.955 42.059 -1.147 0.000 0.919 64 L HN 0.496 nan 8.230 nan 0.000 0.442 65 G N -2.166 106.542 108.800 -0.152 0.000 2.176 65 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.232 65 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.232 65 G C 0.000 174.996 174.900 0.160 0.000 0.986 65 G CA -0.403 44.700 45.100 0.005 0.000 0.643 65 G HN 0.083 nan 8.290 nan 0.000 0.522 66 W N 0.388 121.661 121.300 -0.045 0.000 2.073 66 W HA 0.382 5.040 4.660 -0.004 0.000 0.358 66 W C 2.128 178.641 176.519 -0.010 0.000 1.321 66 W CA -0.244 57.081 57.345 -0.034 0.000 1.317 66 W CB -0.376 29.057 29.460 -0.045 0.000 1.226 66 W HN 0.609 nan 8.180 nan 0.000 0.622 67 c N -1.350 117.356 118.600 0.177 0.000 2.539 67 c HA 0.171 4.740 4.570 -0.003 0.000 0.268 67 c C 0.176 174.312 174.090 0.077 0.000 1.395 67 c CA 0.616 56.993 56.329 0.080 0.000 1.757 67 c CB -1.173 41.341 42.510 0.008 0.000 1.851 67 c HN 0.584 nan 8.230 nan 0.000 0.545 68 D N -1.963 118.509 120.400 0.120 0.000 2.926 68 D HA 0.123 4.761 4.640 -0.003 0.000 0.272 68 D C -0.982 175.418 176.300 0.168 0.000 1.172 68 D CA -0.346 53.721 54.000 0.113 0.000 0.731 68 D CB 1.117 41.948 40.800 0.052 0.000 1.282 68 D HN 0.150 nan 8.370 nan 0.000 0.430 69 V N 2.618 122.633 119.914 0.167 0.000 2.583 69 V HA 0.299 4.417 4.120 -0.003 0.000 0.302 69 V C 1.754 177.931 176.094 0.139 0.000 1.033 69 V CA 1.785 64.172 62.300 0.145 0.000 1.194 69 V CB 0.456 32.372 31.823 0.156 0.000 0.879 69 V HN 0.725 nan 8.190 nan 0.000 0.482 70 G N 6.269 115.227 108.800 0.264 0.000 2.505 70 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.220 70 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.220 70 G C 0.372 175.199 174.900 -0.121 0.000 1.145 70 G CA 1.202 46.335 45.100 0.055 0.000 0.761 70 G HN 0.788 nan 8.290 nan 0.000 0.571 71 Y N -0.176 120.213 120.300 0.147 0.000 2.314 71 Y HA 0.303 4.853 4.550 -0.001 0.000 0.334 71 Y C 1.502 177.359 175.900 -0.072 0.000 1.266 71 Y CA -0.312 57.807 58.100 0.031 0.000 1.391 71 Y CB 0.599 39.056 38.460 -0.006 0.000 1.306 71 Y HN -0.047 nan 8.280 nan 0.000 0.558 72 N N 0.028 118.749 118.700 0.036 0.000 2.290 72 N HA 0.079 4.818 4.740 -0.003 0.000 0.179 72 N C -1.164 173.959 175.510 -0.645 0.000 1.016 72 N CA 0.849 53.765 53.050 -0.223 0.000 0.871 72 N CB 0.162 38.620 38.487 -0.050 0.000 0.987 72 N HN 0.383 nan 8.380 nan 0.000 0.431 73 F N -0.285 119.594 119.950 -0.119 0.000 2.596 73 F HA 0.442 4.966 4.527 -0.005 0.000 0.311 73 F C -1.130 174.555 175.800 -0.192 0.000 1.116 73 F CA -0.863 57.023 58.000 -0.190 0.000 0.957 73 F CB 1.501 40.306 39.000 -0.325 0.000 1.250 73 F HN -0.292 nan 8.300 nan 0.000 0.444 74 L N 4.618 125.819 121.223 -0.037 0.000 2.322 74 L HA 0.579 4.917 4.340 -0.003 0.000 0.281 74 L C -0.851 175.945 176.870 -0.123 0.000 1.014 74 L CA -0.707 54.034 54.840 -0.164 0.000 0.815 74 L CB 1.339 43.253 42.059 -0.242 0.000 1.247 74 L HN 0.361 nan 8.230 nan 0.000 0.421 75 I N 2.168 122.579 120.570 -0.265 0.000 2.359 75 I HA 0.478 4.646 4.170 -0.003 0.000 0.294 75 I C 0.674 176.714 176.117 -0.129 0.000 0.987 75 I CA -0.308 60.810 61.300 -0.304 0.000 1.225 75 I CB 1.272 38.754 38.000 -0.862 0.000 1.366 75 I HN 0.595 nan 8.210 nan 0.000 0.466 76 G N 4.123 112.941 108.800 0.031 0.000 2.417 76 G HA2 0.392 4.350 3.960 -0.003 0.000 0.334 76 G HA3 0.392 4.350 3.960 -0.003 0.000 0.334 76 G C 0.369 175.335 174.900 0.109 0.000 1.150 76 G CA -0.342 44.810 45.100 0.087 0.000 0.923 76 G HN 0.675 nan 8.290 nan 0.000 0.485 77 E N 0.312 120.597 120.200 0.141 0.000 2.516 77 E HA -0.098 4.250 4.350 -0.003 0.000 0.199 77 E C 1.024 177.691 176.600 0.112 0.000 1.069 77 E CA 0.543 57.042 56.400 0.164 0.000 0.876 77 E CB 0.357 30.185 29.700 0.213 0.000 0.843 77 E HN 0.683 nan 8.360 nan 0.000 0.530 78 D N -0.252 120.209 120.400 0.101 0.000 2.355 78 D HA -0.031 4.608 4.640 -0.003 0.000 0.218 78 D C 1.282 177.624 176.300 0.069 0.000 1.004 78 D CA 0.771 54.821 54.000 0.085 0.000 0.880 78 D CB 0.051 40.915 40.800 0.107 0.000 0.911 78 D HN 0.149 nan 8.370 nan 0.000 0.528 79 G N -0.059 108.781 108.800 0.067 0.000 2.132 79 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.234 79 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.234 79 G C -0.194 174.704 174.900 -0.004 0.000 0.989 79 G CA 0.216 45.336 45.100 0.034 0.000 0.676 79 G HN 0.394 nan 8.290 nan 0.000 0.522 80 L N -0.047 121.176 121.223 0.000 0.000 2.401 80 L HA 0.656 4.994 4.340 -0.003 0.000 0.266 80 L C 0.233 177.011 176.870 -0.153 0.000 0.991 80 L CA -1.404 53.367 54.840 -0.115 0.000 0.818 80 L CB 2.353 44.285 42.059 -0.212 0.000 1.321 80 L HN -0.099 nan 8.230 nan 0.000 0.413 81 V N 2.250 122.028 119.914 -0.226 0.000 2.406 81 V HA 0.222 4.340 4.120 -0.003 0.000 0.272 81 V C -0.791 175.145 176.094 -0.264 0.000 1.043 81 V CA -0.265 61.935 62.300 -0.168 0.000 0.915 81 V CB 0.749 32.477 31.823 -0.159 0.000 0.988 81 V HN 0.366 nan 8.190 nan 0.000 0.466 82 Y N 2.586 122.805 120.300 -0.135 0.000 2.341 82 Y HA 0.294 4.838 4.550 -0.011 0.000 0.340 82 Y C 0.728 176.563 175.900 -0.109 0.000 0.997 82 Y CA -0.805 57.164 58.100 -0.218 0.000 1.149 82 Y CB 0.885 38.994 38.460 -0.585 0.000 1.171 82 Y HN 0.688 nan 8.280 nan 0.000 0.494 83 E N 2.654 122.942 120.200 0.146 0.000 2.498 83 E HA 0.102 4.450 4.350 -0.003 0.000 0.252 83 E C 0.618 177.219 176.600 0.001 0.000 1.025 83 E CA 0.274 56.682 56.400 0.014 0.000 0.938 83 E CB 0.383 30.150 29.700 0.111 0.000 0.947 83 E HN 0.940 nan 8.360 nan 0.000 0.478 84 G N 4.606 113.182 108.800 -0.374 0.000 3.142 84 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.178 84 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.178 84 G C 0.584 175.390 174.900 -0.158 0.000 1.941 84 G CA 0.002 45.006 45.100 -0.161 0.000 0.902 84 G HN 0.722 nan 8.290 nan 0.000 0.517 85 R N -0.081 120.285 120.500 -0.224 0.000 2.427 85 R HA 0.473 4.811 4.340 -0.003 0.000 0.262 85 R C 0.896 177.050 176.300 -0.244 0.000 0.943 85 R CA 0.386 56.395 56.100 -0.153 0.000 1.081 85 R CB -0.260 30.000 30.300 -0.067 0.000 1.166 85 R HN 1.004 nan 8.270 nan 0.000 0.534 86 G N 0.970 109.422 108.800 -0.581 0.000 2.725 86 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.220 86 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.220 86 G C -0.074 174.717 174.900 -0.182 0.000 1.357 86 G CA -0.170 44.583 45.100 -0.579 0.000 0.866 86 G HN 0.353 nan 8.290 nan 0.000 0.548 87 W N 0.557 121.969 121.300 0.187 0.000 2.467 87 W HA 0.090 4.750 4.660 -0.000 0.000 0.275 87 W C 2.255 178.848 176.519 0.123 0.000 1.239 87 W CA 0.669 58.160 57.345 0.242 0.000 1.266 87 W CB 0.044 29.628 29.460 0.206 0.000 1.112 87 W HN 0.607 nan 8.180 nan 0.000 0.576 88 N N -0.414 118.467 118.700 0.301 0.000 2.200 88 N HA 0.189 4.928 4.740 -0.003 0.000 0.224 88 N C -0.305 175.272 175.510 0.113 0.000 1.179 88 N CA 0.185 53.347 53.050 0.186 0.000 0.877 88 N CB 0.617 39.191 38.487 0.146 0.000 1.072 88 N HN 0.105 nan 8.380 nan 0.000 0.519 89 I N 1.229 121.851 120.570 0.088 0.000 2.433 89 I HA 0.163 4.331 4.170 -0.003 0.000 0.292 89 I C 0.233 176.375 176.117 0.043 0.000 1.001 89 I CA -0.764 60.561 61.300 0.042 0.000 1.119 89 I CB 2.381 40.385 38.000 0.008 0.000 1.289 89 I HN -0.209 nan 8.210 nan 0.000 0.438 90 K N 4.176 124.590 120.400 0.024 0.000 2.472 90 K HA 0.189 4.507 4.320 -0.003 0.000 0.280 90 K C 0.206 176.790 176.600 -0.025 0.000 1.028 90 K CA 0.058 56.353 56.287 0.013 0.000 1.045 90 K CB 0.616 33.102 32.500 -0.023 0.000 0.902 90 K HN 0.834 nan 8.250 nan 0.000 0.478 91 G N 1.504 110.318 108.800 0.023 0.000 2.511 91 G HA2 0.568 4.527 3.960 -0.003 0.000 0.316 91 G HA3 0.568 4.527 3.960 -0.003 0.000 0.316 91 G C -1.197 173.592 174.900 -0.185 0.000 1.210 91 G CA -0.709 44.392 45.100 0.001 0.000 0.969 91 G HN 0.662 nan 8.290 nan 0.000 0.492 92 A N -0.101 122.530 122.820 -0.316 0.000 2.654 92 A HA 0.615 4.934 4.320 -0.003 0.000 0.345 92 A C 0.130 177.544 177.584 -0.283 0.000 1.368 92 A CA -0.394 51.311 52.037 -0.553 0.000 0.895 92 A CB -0.187 17.999 19.000 -1.356 0.000 1.143 92 A HN 1.049 nan 8.150 nan 0.000 0.490 93 H N -1.362 117.628 119.070 -0.133 0.000 3.899 93 H HA 0.555 5.110 4.556 -0.002 0.000 0.260 93 H C 0.302 175.620 175.328 -0.018 0.000 1.122 93 H CA 0.577 56.581 56.048 -0.073 0.000 1.165 93 H CB 0.557 30.290 29.762 -0.048 0.000 1.503 93 H HN 0.584 nan 8.280 nan 0.000 0.671 94 A N 1.123 123.852 122.820 -0.152 0.000 3.045 94 A HA 0.678 4.996 4.320 -0.003 0.000 0.244 94 A C 0.925 178.577 177.584 0.114 0.000 0.917 94 A CA 0.023 52.108 52.037 0.080 0.000 1.075 94 A CB -0.571 18.504 19.000 0.125 0.000 1.202 94 A HN 1.083 nan 8.150 nan 0.000 0.486 95 G N 1.107 109.947 108.800 0.066 0.000 2.888 95 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.441 95 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.441 95 G C -1.061 173.855 174.900 0.026 0.000 1.461 95 G CA -0.144 44.999 45.100 0.071 0.000 0.897 95 G HN 0.367 nan 8.290 nan 0.000 0.547 96 P HA -0.049 nan 4.420 nan 0.000 0.225 96 P C 1.488 178.757 177.300 -0.052 0.000 1.148 96 P CA 1.998 65.081 63.100 -0.029 0.000 0.779 96 P CB 0.016 31.702 31.700 -0.022 0.000 0.780 97 T N -2.147 112.387 114.554 -0.035 0.000 2.978 97 T HA -0.012 4.336 4.350 -0.003 0.000 0.262 97 T C 1.094 175.546 174.700 -0.414 0.000 1.063 97 T CA 1.025 62.999 62.100 -0.209 0.000 1.140 97 T CB -0.396 68.340 68.868 -0.221 0.000 0.886 97 T HN 0.209 nan 8.240 nan 0.000 0.470 98 W N 1.133 122.382 121.300 -0.085 0.000 2.842 98 W HA 0.326 4.984 4.660 -0.002 0.000 0.267 98 W C 1.949 178.408 176.519 -0.099 0.000 1.219 98 W CA -0.668 56.626 57.345 -0.086 0.000 1.458 98 W CB -0.337 29.091 29.460 -0.053 0.000 1.006 98 W HN 0.039 nan 8.180 nan 0.000 0.603 99 N N 1.252 119.942 118.700 -0.016 0.000 2.132 99 N HA -0.162 4.576 4.740 -0.003 0.000 0.191 99 N C -0.934 174.557 175.510 -0.031 0.000 1.015 99 N CA 1.675 54.612 53.050 -0.188 0.000 0.864 99 N CB -1.791 36.545 38.487 -0.252 0.000 1.006 99 N HN 0.194 nan 8.380 nan 0.000 0.430 100 P HA 0.124 nan 4.420 nan 0.000 0.261 100 P C 0.635 177.968 177.300 0.054 0.000 1.268 100 P CA 0.606 63.711 63.100 0.009 0.000 0.833 100 P CB 0.020 31.701 31.700 -0.031 0.000 1.231 101 I N -3.005 117.619 120.570 0.090 0.000 3.426 101 I HA 0.428 4.597 4.170 -0.003 0.000 0.329 101 I C -0.453 175.879 176.117 0.358 0.000 1.553 101 I CA -0.665 60.737 61.300 0.170 0.000 1.019 101 I CB 0.397 38.447 38.000 0.083 0.000 1.376 101 I HN -0.191 nan 8.210 nan 0.000 0.525 102 S N 0.202 116.117 115.700 0.359 0.000 2.611 102 S HA 0.710 5.178 4.470 -0.003 0.000 0.268 102 S C -1.391 173.461 174.600 0.419 0.000 1.156 102 S CA -0.711 57.766 58.200 0.461 0.000 0.817 102 S CB 2.297 65.852 63.200 0.591 0.000 1.122 102 S HN 0.157 nan 8.310 nan 0.000 0.466 103 I N 1.083 121.875 120.570 0.369 0.000 2.441 103 I HA 0.712 4.881 4.170 -0.003 0.000 0.295 103 I C 0.400 176.568 176.117 0.085 0.000 0.994 103 I CA -0.253 61.223 61.300 0.293 0.000 1.144 103 I CB 1.618 39.821 38.000 0.338 0.000 1.314 103 I HN 1.011 nan 8.210 nan 0.000 0.445 104 G N 8.115 116.798 108.800 -0.194 0.000 2.603 104 G HA2 0.554 4.512 3.960 -0.003 0.000 0.324 104 G HA3 0.554 4.512 3.960 -0.003 0.000 0.324 104 G C -0.604 174.221 174.900 -0.124 0.000 1.178 104 G CA -0.405 44.310 45.100 -0.642 0.000 1.023 104 G HN 0.697 nan 8.290 nan 0.000 0.482 105 I N 0.616 121.167 120.570 -0.031 0.000 2.359 105 I HA 0.801 4.969 4.170 -0.003 0.000 0.294 105 I C -0.383 175.709 176.117 -0.042 0.000 0.987 105 I CA -0.673 60.624 61.300 -0.004 0.000 1.225 105 I CB 2.317 40.315 38.000 -0.004 0.000 1.366 105 I HN 0.267 nan 8.210 nan 0.000 0.466 106 S N 5.755 121.323 115.700 -0.220 0.000 2.502 106 S HA 0.621 5.089 4.470 -0.003 0.000 0.304 106 S C -0.973 173.515 174.600 -0.187 0.000 1.097 106 S CA -0.509 57.515 58.200 -0.294 0.000 1.045 106 S CB 0.817 63.319 63.200 -1.164 0.000 1.019 106 S HN 0.486 nan 8.310 nan 0.000 0.481 107 F N 4.425 124.327 119.950 -0.080 0.000 2.413 107 F HA 0.381 4.905 4.527 -0.005 0.000 0.359 107 F C 0.891 176.750 175.800 0.099 0.000 1.122 107 F CA -0.531 57.454 58.000 -0.024 0.000 1.160 107 F CB 0.767 39.674 39.000 -0.155 0.000 1.146 107 F HN 0.449 nan 8.300 nan 0.000 0.514 108 M N 4.516 124.204 119.600 0.147 0.000 2.612 108 M HA 0.350 4.828 4.480 -0.003 0.000 0.336 108 M C 0.775 177.236 176.300 0.268 0.000 1.699 108 M CA 0.552 55.919 55.300 0.111 0.000 1.284 108 M CB -0.711 31.871 32.600 -0.030 0.000 1.957 108 M HN 0.878 nan 8.290 nan 0.000 0.456 109 G N 2.314 111.242 108.800 0.213 0.000 2.403 109 G HA2 0.010 3.968 3.960 -0.003 0.000 0.223 109 G HA3 0.010 3.968 3.960 -0.003 0.000 0.223 109 G C -1.858 172.949 174.900 -0.156 0.000 1.287 109 G CA -0.777 44.336 45.100 0.021 0.000 0.982 109 G HN 0.578 nan 8.290 nan 0.000 0.471 110 N N -0.358 117.976 118.700 -0.611 0.000 2.572 110 N HA 0.400 5.138 4.740 -0.003 0.000 0.287 110 N C -1.678 173.458 175.510 -0.623 0.000 1.136 110 N CA -0.406 52.467 53.050 -0.294 0.000 0.900 110 N CB 1.306 39.661 38.487 -0.220 0.000 1.484 110 N HN 0.463 nan 8.380 nan 0.000 0.526 111 Y N 2.820 123.211 120.300 0.152 0.000 2.764 111 Y HA 0.334 4.880 4.550 -0.007 0.000 0.350 111 Y C 1.578 177.431 175.900 -0.077 0.000 0.982 111 Y CA -0.456 57.630 58.100 -0.023 0.000 1.431 111 Y CB 0.500 38.912 38.460 -0.080 0.000 1.326 111 Y HN 0.421 nan 8.280 nan 0.000 0.550 112 M N 0.908 120.504 119.600 -0.006 0.000 2.558 112 M HA 0.036 4.514 4.480 -0.003 0.000 0.255 112 M C 0.117 176.400 176.300 -0.029 0.000 1.113 112 M CA 1.135 56.420 55.300 -0.024 0.000 1.097 112 M CB -0.447 32.146 32.600 -0.011 0.000 1.426 112 M HN 0.677 nan 8.290 nan 0.000 0.488 113 N N -0.769 117.910 118.700 -0.035 0.000 2.542 113 N HA 0.137 4.875 4.740 -0.003 0.000 0.253 113 N C -0.353 175.136 175.510 -0.036 0.000 1.461 113 N CA -0.262 52.769 53.050 -0.032 0.000 1.115 113 N CB 0.738 39.203 38.487 -0.038 0.000 1.439 113 N HN 0.062 nan 8.380 nan 0.000 0.533 114 R N 1.498 121.990 120.500 -0.013 0.000 2.542 114 R HA 0.227 4.566 4.340 -0.003 0.000 0.284 114 R C -1.449 174.950 176.300 0.166 0.000 1.167 114 R CA -0.430 55.674 56.100 0.008 0.000 1.000 114 R CB 1.693 31.907 30.300 -0.143 0.000 1.229 114 R HN 0.052 nan 8.270 nan 0.000 0.416 115 V N 2.941 122.933 119.914 0.130 0.000 2.530 115 V HA 0.448 4.566 4.120 -0.003 0.000 0.282 115 V C -2.092 174.114 176.094 0.186 0.000 1.048 115 V CA -1.908 60.466 62.300 0.124 0.000 0.997 115 V CB 0.614 32.465 31.823 0.047 0.000 0.987 115 V HN 0.662 nan 8.190 nan 0.000 0.477 116 P HA 0.232 nan 4.420 nan 0.000 0.269 116 P C -2.379 174.989 177.300 0.114 0.000 1.209 116 P CA -0.858 62.295 63.100 0.089 0.000 0.776 116 P CB -0.143 31.402 31.700 -0.257 0.000 0.876 117 P HA 0.059 nan 4.420 nan 0.000 0.270 117 P C -2.119 175.245 177.300 0.106 0.000 1.223 117 P CA -1.247 61.926 63.100 0.121 0.000 0.785 117 P CB -0.156 31.621 31.700 0.127 0.000 0.923 118 P HA -0.129 nan 4.420 nan 0.000 0.215 118 P C 1.642 178.993 177.300 0.084 0.000 1.157 118 P CA 1.716 64.863 63.100 0.078 0.000 0.874 118 P CB -0.136 31.599 31.700 0.058 0.000 0.790 119 R N -0.254 120.291 120.500 0.074 0.000 2.113 119 R HA -0.194 4.145 4.340 -0.003 0.000 0.244 119 R C 2.329 178.678 176.300 0.081 0.000 1.142 119 R CA 2.041 58.179 56.100 0.063 0.000 0.953 119 R CB -1.560 28.774 30.300 0.057 0.000 0.860 119 R HN 0.159 nan 8.270 nan 0.000 0.438 120 A N 1.015 123.910 122.820 0.125 0.000 1.851 120 A HA -0.170 4.149 4.320 -0.003 0.000 0.216 120 A C 2.179 179.917 177.584 0.257 0.000 1.195 120 A CA 1.607 53.755 52.037 0.184 0.000 0.622 120 A CB -0.823 18.348 19.000 0.284 0.000 0.831 120 A HN 0.254 nan 8.150 nan 0.000 0.444 121 L N -1.540 119.843 121.223 0.267 0.000 2.261 121 L HA -0.178 4.160 4.340 -0.003 0.000 0.216 121 L C 2.724 179.693 176.870 0.165 0.000 1.114 121 L CA 1.332 56.345 54.840 0.288 0.000 0.777 121 L CB -0.430 41.756 42.059 0.212 0.000 0.910 121 L HN 0.374 nan 8.230 nan 0.000 0.440 122 R N -0.769 119.785 120.500 0.090 0.000 2.223 122 R HA 0.113 4.452 4.340 -0.003 0.000 0.198 122 R C 2.358 178.649 176.300 -0.016 0.000 0.984 122 R CA 0.721 56.833 56.100 0.019 0.000 1.018 122 R CB 0.008 30.317 30.300 0.014 0.000 0.945 122 R HN 0.274 nan 8.270 nan 0.000 0.479 123 A N 0.689 123.503 122.820 -0.009 0.000 1.970 123 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 123 A C 2.163 179.680 177.584 -0.112 0.000 1.170 123 A CA 1.371 53.370 52.037 -0.064 0.000 0.645 123 A CB -0.240 18.718 19.000 -0.070 0.000 0.816 123 A HN 0.331 nan 8.150 nan 0.000 0.447 124 A N -1.005 121.764 122.820 -0.085 0.000 1.930 124 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 124 A C 2.096 179.605 177.584 -0.125 0.000 1.176 124 A CA 1.540 53.515 52.037 -0.104 0.000 0.632 124 A CB -0.377 18.658 19.000 0.058 0.000 0.819 124 A HN 0.562 nan 8.150 nan 0.000 0.445 125 Q N -0.644 119.063 119.800 -0.154 0.000 2.123 125 Q HA -0.141 4.197 4.340 -0.003 0.000 0.199 125 Q C 1.995 177.887 176.000 -0.179 0.000 0.966 125 Q CA 1.473 57.113 55.803 -0.272 0.000 0.845 125 Q CB -0.136 28.415 28.738 -0.312 0.000 0.907 125 Q HN 0.706 nan 8.270 nan 0.000 0.439 126 N N -0.174 118.449 118.700 -0.128 0.000 2.166 126 N HA -0.176 4.563 4.740 -0.003 0.000 0.186 126 N C 1.459 176.907 175.510 -0.103 0.000 1.019 126 N CA 0.731 53.721 53.050 -0.100 0.000 0.856 126 N CB -0.081 38.359 38.487 -0.079 0.000 0.993 126 N HN 0.198 nan 8.380 nan 0.000 0.426 127 L N 0.216 121.358 121.223 -0.135 0.000 2.093 127 L HA 0.023 4.361 4.340 -0.003 0.000 0.208 127 L C 1.695 178.529 176.870 -0.060 0.000 1.085 127 L CA 1.426 56.175 54.840 -0.150 0.000 0.755 127 L CB -0.472 41.401 42.059 -0.310 0.000 0.904 127 L HN 0.236 nan 8.230 nan 0.000 0.435 128 L N -0.619 120.523 121.223 -0.135 0.000 2.056 128 L HA -0.106 4.233 4.340 -0.003 0.000 0.207 128 L C 2.696 179.440 176.870 -0.210 0.000 1.078 128 L CA 1.092 55.804 54.840 -0.214 0.000 0.749 128 L CB -0.904 40.975 42.059 -0.300 0.000 0.901 128 L HN 0.352 nan 8.230 nan 0.000 0.433 129 A N -0.802 121.935 122.820 -0.138 0.000 1.908 129 A HA -0.297 4.021 4.320 -0.003 0.000 0.218 129 A C 2.516 180.031 177.584 -0.114 0.000 1.181 129 A CA 1.869 53.846 52.037 -0.100 0.000 0.627 129 A CB -1.317 17.639 19.000 -0.073 0.000 0.818 129 A HN 0.618 nan 8.150 nan 0.000 0.445 130 c N -0.425 118.119 118.600 -0.093 0.000 2.432 130 c HA 0.028 4.597 4.570 -0.003 0.000 0.277 130 c C 2.901 176.845 174.090 -0.243 0.000 1.249 130 c CA 1.313 57.592 56.329 -0.083 0.000 1.725 130 c CB -1.600 40.928 42.510 0.029 0.000 2.028 130 c HN 0.593 nan 8.230 nan 0.000 0.477 131 G N -0.243 108.330 108.800 -0.379 0.000 2.470 131 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.220 131 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.220 131 G C 1.585 176.093 174.900 -0.653 0.000 1.121 131 G CA 1.333 45.802 45.100 -1.051 0.000 0.766 131 G HN 0.518 nan 8.290 nan 0.000 0.553 132 V N 0.808 120.499 119.914 -0.371 0.000 2.500 132 V HA 0.090 4.208 4.120 -0.003 0.000 0.243 132 V C 3.162 179.149 176.094 -0.179 0.000 1.039 132 V CA 1.502 63.672 62.300 -0.215 0.000 1.053 132 V CB -0.398 31.375 31.823 -0.084 0.000 0.695 132 V HN 0.396 nan 8.190 nan 0.000 0.463 133 A N -0.146 122.574 122.820 -0.167 0.000 2.019 133 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 133 A C 1.993 179.487 177.584 -0.149 0.000 1.164 133 A CA 1.439 53.401 52.037 -0.125 0.000 0.644 133 A CB -0.455 18.487 19.000 -0.096 0.000 0.805 133 A HN 0.535 nan 8.150 nan 0.000 0.449 134 L N -1.234 119.848 121.223 -0.236 0.000 2.592 134 L HA 0.232 4.570 4.340 -0.003 0.000 0.227 134 L C 1.540 178.267 176.870 -0.239 0.000 1.127 134 L CA 0.364 55.058 54.840 -0.242 0.000 0.884 134 L CB -0.246 41.604 42.059 -0.348 0.000 1.065 134 L HN 0.518 nan 8.230 nan 0.000 0.457 135 G N 0.453 109.119 108.800 -0.222 0.000 2.225 135 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.267 135 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.267 135 G C 0.932 175.709 174.900 -0.205 0.000 1.024 135 G CA 0.568 45.566 45.100 -0.170 0.000 0.784 135 G HN 0.482 nan 8.290 nan 0.000 0.507 136 A N -1.112 121.493 122.820 -0.358 0.000 1.956 136 A HA 0.636 4.955 4.320 -0.003 0.000 0.212 136 A C 1.182 178.611 177.584 -0.259 0.000 1.188 136 A CA 0.810 52.627 52.037 -0.368 0.000 0.675 136 A CB 0.271 18.795 19.000 -0.792 0.000 0.845 136 A HN 0.646 nan 8.150 nan 0.000 0.455 137 L N 0.552 121.582 121.223 -0.323 0.000 2.307 137 L HA 0.374 4.713 4.340 -0.003 0.000 0.284 137 L C 0.391 177.217 176.870 -0.073 0.000 1.023 137 L CA -0.795 53.931 54.840 -0.190 0.000 0.810 137 L CB 1.546 43.397 42.059 -0.346 0.000 1.231 137 L HN 0.354 nan 8.230 nan 0.000 0.423 138 R N 1.346 121.852 120.500 0.009 0.000 2.585 138 R HA -0.074 4.264 4.340 -0.003 0.000 0.275 138 R C 1.485 177.852 176.300 0.112 0.000 1.018 138 R CA 0.696 56.817 56.100 0.036 0.000 1.072 138 R CB 0.861 31.178 30.300 0.028 0.000 0.953 138 R HN 0.804 nan 8.270 nan 0.000 0.419 139 S N 3.306 119.052 115.700 0.076 0.000 2.389 139 S HA -0.270 4.199 4.470 -0.003 0.000 0.231 139 S C 0.901 175.600 174.600 0.165 0.000 1.052 139 S CA 1.870 60.136 58.200 0.111 0.000 1.053 139 S CB -0.488 62.741 63.200 0.049 0.000 0.886 139 S HN 0.890 nan 8.310 nan 0.000 0.456 140 N N 0.244 119.001 118.700 0.094 0.000 2.455 140 N HA 0.168 4.906 4.740 -0.003 0.000 0.258 140 N C 0.099 175.622 175.510 0.023 0.000 1.158 140 N CA -0.787 52.281 53.050 0.029 0.000 0.893 140 N CB -0.253 38.219 38.487 -0.026 0.000 1.173 140 N HN 0.688 nan 8.380 nan 0.000 0.503 141 Y N 0.257 120.616 120.300 0.098 0.000 2.546 141 Y HA 0.134 4.683 4.550 -0.002 0.000 0.351 141 Y C -0.210 175.785 175.900 0.158 0.000 1.266 141 Y CA -0.690 57.430 58.100 0.033 0.000 1.487 141 Y CB 0.448 38.897 38.460 -0.019 0.000 1.365 141 Y HN 0.114 nan 8.280 nan 0.000 0.642 142 E N 1.180 121.502 120.200 0.203 0.000 2.222 142 E HA 0.544 4.893 4.350 -0.003 0.000 0.267 142 E C -1.426 175.391 176.600 0.361 0.000 0.884 142 E CA -1.191 55.321 56.400 0.187 0.000 0.764 142 E CB 2.642 32.411 29.700 0.116 0.000 1.169 142 E HN 0.483 nan 8.360 nan 0.000 0.413 143 V N 2.488 122.601 119.914 0.331 0.000 2.481 143 V HA 0.348 4.467 4.120 -0.003 0.000 0.286 143 V C -0.059 176.085 176.094 0.084 0.000 1.042 143 V CA -0.567 61.951 62.300 0.363 0.000 0.928 143 V CB 1.306 33.490 31.823 0.603 0.000 0.986 143 V HN 0.577 nan 8.190 nan 0.000 0.462 144 K N 1.828 122.284 120.400 0.095 0.000 2.328 144 K HA 0.715 5.033 4.320 -0.003 0.000 0.246 144 K C 0.071 176.735 176.600 0.106 0.000 0.955 144 K CA -0.317 55.936 56.287 -0.058 0.000 0.817 144 K CB 2.017 34.415 32.500 -0.170 0.000 1.208 144 K HN 0.894 nan 8.250 nan 0.000 0.432 145 G N 0.577 109.508 108.800 0.219 0.000 2.372 145 G HA2 0.063 4.022 3.960 -0.003 0.000 0.283 145 G HA3 0.063 4.022 3.960 -0.003 0.000 0.283 145 G C 0.369 175.403 174.900 0.222 0.000 1.177 145 G CA -0.048 45.256 45.100 0.339 0.000 0.842 145 G HN 0.963 nan 8.290 nan 0.000 0.503 146 H N 1.901 121.031 119.070 0.100 0.000 2.357 146 H HA -0.240 4.314 4.556 -0.003 0.000 0.296 146 H C 2.538 177.867 175.328 0.002 0.000 1.108 146 H CA 1.883 57.972 56.048 0.067 0.000 1.273 146 H CB 0.326 30.172 29.762 0.140 0.000 1.367 146 H HN 0.636 nan 8.280 nan 0.000 0.498 147 R N 0.103 120.614 120.500 0.018 0.000 2.235 147 R HA -0.053 4.285 4.340 -0.003 0.000 0.213 147 R C 0.800 177.058 176.300 -0.070 0.000 1.059 147 R CA 1.377 57.402 56.100 -0.124 0.000 0.997 147 R CB 0.093 30.236 30.300 -0.262 0.000 0.884 147 R HN 0.322 nan 8.270 nan 0.000 0.462 148 D N 1.080 121.483 120.400 0.004 0.000 2.347 148 D HA -0.052 4.587 4.640 -0.003 0.000 0.215 148 D C 1.704 177.950 176.300 -0.089 0.000 0.976 148 D CA 1.049 55.052 54.000 0.004 0.000 0.884 148 D CB 0.713 41.554 40.800 0.068 0.000 0.915 148 D HN 0.365 nan 8.370 nan 0.000 0.526 149 V N -3.755 116.068 119.914 -0.151 0.000 3.562 149 V HA 0.292 4.410 4.120 -0.003 0.000 0.270 149 V C 0.530 176.600 176.094 -0.039 0.000 1.418 149 V CA -0.141 62.024 62.300 -0.225 0.000 1.033 149 V CB 0.494 31.837 31.823 -0.800 0.000 0.820 149 V HN -0.158 nan 8.190 nan 0.000 0.441 150 Q N 0.904 120.697 119.800 -0.011 0.000 2.495 150 Q HA 0.485 4.824 4.340 -0.003 0.000 0.287 150 Q C -3.011 172.958 176.000 -0.051 0.000 1.078 150 Q CA -2.059 53.754 55.803 0.016 0.000 0.793 150 Q CB 3.394 32.182 28.738 0.083 0.000 1.459 150 Q HN 0.182 nan 8.270 nan 0.000 0.422 151 P HA 0.121 nan 4.420 nan 0.000 0.284 151 P C -0.863 176.380 177.300 -0.095 0.000 1.343 151 P CA 0.223 63.288 63.100 -0.059 0.000 0.826 151 P CB 0.891 32.577 31.700 -0.024 0.000 0.956 152 T N 2.606 117.076 114.554 -0.140 0.000 2.717 152 T HA 0.146 4.495 4.350 -0.003 0.000 0.315 152 T C 0.268 174.875 174.700 -0.155 0.000 1.746 152 T CA -0.579 61.430 62.100 -0.152 0.000 1.001 152 T CB 0.446 69.150 68.868 -0.273 0.000 1.673 152 T HN -0.070 nan 8.240 nan 0.000 0.498 153 L N 1.544 122.710 121.223 -0.095 0.000 2.375 153 L HA 0.304 4.642 4.340 -0.003 0.000 0.215 153 L C 1.717 178.501 176.870 -0.143 0.000 1.108 153 L CA 0.929 55.702 54.840 -0.113 0.000 0.830 153 L CB -0.972 41.058 42.059 -0.049 0.000 0.959 153 L HN 0.760 nan 8.230 nan 0.000 0.457 154 S N 1.974 117.654 115.700 -0.034 0.000 2.561 154 S HA -0.010 4.458 4.470 -0.003 0.000 0.294 154 S C -1.107 173.459 174.600 -0.058 0.000 1.294 154 S CA -0.639 57.584 58.200 0.037 0.000 1.055 154 S CB 0.611 64.042 63.200 0.385 0.000 0.819 154 S HN 0.122 nan 8.310 nan 0.000 0.503 155 P HA 0.234 nan 4.420 nan 0.000 0.245 155 P C 0.419 177.208 177.300 -0.852 0.000 1.206 155 P CA 0.629 63.571 63.100 -0.264 0.000 0.781 155 P CB -0.330 31.340 31.700 -0.050 0.000 0.994 156 G N 0.455 108.939 108.800 -0.527 0.000 2.435 156 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.603 156 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.603 156 G C -0.173 174.633 174.900 -0.156 0.000 1.496 156 G CA -0.495 44.383 45.100 -0.369 0.000 0.896 156 G HN -0.184 nan 8.290 nan 0.000 0.657 157 D N 0.231 120.565 120.400 -0.110 0.000 2.182 157 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 157 D C 2.354 178.646 176.300 -0.013 0.000 0.986 157 D CA 1.118 55.083 54.000 -0.058 0.000 0.847 157 D CB 0.265 41.031 40.800 -0.057 0.000 0.942 157 D HN 0.340 nan 8.370 nan 0.000 0.467 158 R N -0.036 120.445 120.500 -0.031 0.000 2.112 158 R HA 0.077 4.415 4.340 -0.003 0.000 0.216 158 R C 2.002 178.240 176.300 -0.103 0.000 1.080 158 R CA 0.151 56.224 56.100 -0.043 0.000 0.996 158 R CB -0.608 29.683 30.300 -0.016 0.000 0.902 158 R HN 0.089 nan 8.270 nan 0.000 0.449 159 L N -0.293 120.850 121.223 -0.133 0.000 2.141 159 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 159 L C 1.745 178.429 176.870 -0.309 0.000 1.094 159 L CA 1.675 56.333 54.840 -0.305 0.000 0.763 159 L CB -0.702 41.092 42.059 -0.442 0.000 0.908 159 L HN 0.257 nan 8.230 nan 0.000 0.437 160 Y N 0.557 120.667 120.300 -0.316 0.000 2.224 160 Y HA -0.210 4.338 4.550 -0.004 0.000 0.289 160 Y C 2.340 178.027 175.900 -0.354 0.000 1.146 160 Y CA 2.038 59.953 58.100 -0.309 0.000 1.182 160 Y CB -0.068 38.263 38.460 -0.214 0.000 0.983 160 Y HN 0.377 nan 8.280 nan 0.000 0.524 161 E N -0.317 119.746 120.200 -0.229 0.000 2.150 161 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 161 E C 2.075 178.445 176.600 -0.384 0.000 0.985 161 E CA 1.058 57.281 56.400 -0.295 0.000 0.814 161 E CB -0.048 29.567 29.700 -0.141 0.000 0.752 161 E HN 0.448 nan 8.360 nan 0.000 0.466 162 I N 1.501 121.844 120.570 -0.378 0.000 2.202 162 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 162 I C 2.673 178.399 176.117 -0.652 0.000 1.091 162 I CA 1.227 62.299 61.300 -0.380 0.000 1.368 162 I CB -0.976 36.828 38.000 -0.326 0.000 1.058 162 I HN 0.214 nan 8.210 nan 0.000 0.410 163 I N -0.991 118.970 120.570 -1.016 0.000 2.546 163 I HA -0.204 3.964 4.170 -0.003 0.000 0.255 163 I C 2.231 177.725 176.117 -1.039 0.000 1.163 163 I CA 1.070 61.394 61.300 -1.627 0.000 1.457 163 I CB -0.712 36.405 38.000 -1.471 0.000 1.092 163 I HN 0.177 nan 8.210 nan 0.000 0.434 164 Q N 0.833 119.944 119.800 -1.149 0.000 2.297 164 Q HA -0.164 4.174 4.340 -0.003 0.000 0.208 164 Q C 2.143 177.843 176.000 -0.500 0.000 0.981 164 Q CA 1.919 56.923 55.803 -1.331 0.000 0.876 164 Q CB -0.255 27.764 28.738 -1.197 0.000 0.921 164 Q HN 0.540 nan 8.270 nan 0.000 0.446 165 T N -0.336 114.020 114.554 -0.330 0.000 2.951 165 T HA -0.085 4.264 4.350 -0.003 0.000 0.268 165 T C -0.162 174.642 174.700 0.174 0.000 1.073 165 T CA 0.042 62.106 62.100 -0.060 0.000 1.134 165 T CB 0.016 68.870 68.868 -0.024 0.000 0.884 165 T HN 0.226 nan 8.240 nan 0.000 0.479 166 W N 2.702 123.993 121.300 -0.015 0.000 2.257 166 W HA 0.141 4.797 4.660 -0.006 0.000 0.337 166 W C 1.784 178.360 176.519 0.094 0.000 1.321 166 W CA -0.907 56.483 57.345 0.076 0.000 1.267 166 W CB -0.350 29.198 29.460 0.147 0.000 1.187 166 W HN 0.198 nan 8.180 nan 0.000 0.565 167 S N 0.704 116.556 115.700 0.253 0.000 2.500 167 S HA -0.182 4.286 4.470 -0.003 0.000 0.239 167 S C 0.968 175.524 174.600 -0.073 0.000 0.989 167 S CA 1.251 59.490 58.200 0.065 0.000 0.951 167 S CB -0.411 62.783 63.200 -0.010 0.000 0.759 167 S HN 0.613 nan 8.310 nan 0.000 0.523 168 H N -1.449 117.673 119.070 0.085 0.000 2.893 168 H HA 0.218 4.772 4.556 -0.002 0.000 0.270 168 H C -0.551 174.848 175.328 0.120 0.000 1.095 168 H CA -0.527 55.495 56.048 -0.044 0.000 1.186 168 H CB 0.231 29.787 29.762 -0.343 0.000 1.562 168 H HN 0.488 nan 8.280 nan 0.000 0.536 169 Y N 2.591 123.040 120.300 0.248 0.000 2.569 169 Y HA 0.106 4.654 4.550 -0.003 0.000 0.332 169 Y C 0.331 176.284 175.900 0.088 0.000 1.120 169 Y CA 0.203 58.402 58.100 0.166 0.000 1.416 169 Y CB 0.281 38.780 38.460 0.065 0.000 1.210 169 Y HN -0.040 nan 8.280 nan 0.000 0.528 170 R N 5.734 125.979 120.500 -0.425 0.000 2.721 170 R HA 0.579 4.918 4.340 -0.003 0.000 0.272 170 R C -1.081 175.048 176.300 -0.284 0.000 1.721 170 R CA -0.350 55.619 56.100 -0.218 0.000 1.325 170 R CB 0.137 30.408 30.300 -0.048 0.000 1.271 170 R HN 0.817 nan 8.270 nan 0.000 0.556 171 A N 0.000 122.625 122.820 -0.325 0.000 2.254 171 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 171 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 171 A CB 0.000 19.037 19.000 0.062 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486