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 1kvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCNELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 L N 4.844 126.128 121.223 0.102 0.000 2.841 2 L HA -0.111 4.205 4.340 -0.040 0.000 0.282 2 L C 1.220 178.134 176.870 0.073 0.000 1.130 2 L CA 1.338 56.235 54.840 0.095 0.000 0.996 2 L CB -0.074 42.070 42.059 0.141 0.000 1.364 2 L HN 0.706 nan 8.230 nan 0.000 0.466 3 K N 4.041 124.468 120.400 0.046 0.000 2.382 3 K HA -0.321 3.974 4.320 -0.040 0.000 0.225 3 K C 0.385 177.003 176.600 0.030 0.000 0.701 3 K CA 2.635 58.941 56.287 0.032 0.000 1.137 3 K CB -0.300 32.216 32.500 0.027 0.000 0.818 3 K HN 0.881 nan 8.250 nan 0.000 0.706 4 Q N -1.414 118.409 119.800 0.039 0.000 2.507 4 Q HA 0.446 4.761 4.340 -0.040 0.000 0.248 4 Q C -2.020 173.996 176.000 0.026 0.000 0.941 4 Q CA -0.370 55.444 55.803 0.017 0.000 1.003 4 Q CB 1.796 30.537 28.738 0.006 0.000 1.517 4 Q HN 0.127 nan 8.270 nan 0.000 0.443 5 V N 2.568 122.473 119.914 -0.015 0.000 2.735 5 V HA 0.654 4.750 4.120 -0.040 0.000 0.310 5 V C -0.645 175.367 176.094 -0.136 0.000 1.061 5 V CA -0.764 61.514 62.300 -0.036 0.000 0.913 5 V CB 2.017 33.812 31.823 -0.046 0.000 1.005 5 V HN 0.803 nan 8.190 nan 0.000 0.428 6 E N 3.864 123.986 120.200 -0.131 0.000 2.187 6 E HA 0.698 5.024 4.350 -0.040 0.000 0.268 6 E C -1.283 175.108 176.600 -0.348 0.000 0.896 6 E CA -0.514 55.721 56.400 -0.275 0.000 0.766 6 E CB 2.653 32.248 29.700 -0.175 0.000 1.142 6 E HN 0.542 nan 8.360 nan 0.000 0.408 7 I N 2.891 123.112 120.570 -0.581 0.000 2.608 7 I HA 0.446 4.591 4.170 -0.040 0.000 0.295 7 I C -1.079 174.622 176.117 -0.694 0.000 1.049 7 I CA -0.873 60.166 61.300 -0.436 0.000 1.063 7 I CB 1.242 39.045 38.000 -0.328 0.000 1.248 7 I HN 0.427 nan 8.210 nan 0.000 0.424 8 F N 2.560 122.511 119.950 0.001 0.000 2.529 8 F HA 0.551 5.051 4.527 -0.044 0.000 0.320 8 F C 0.243 176.081 175.800 0.063 0.000 1.118 8 F CA -0.605 57.414 58.000 0.031 0.000 0.915 8 F CB 2.356 41.380 39.000 0.040 0.000 1.161 8 F HN 0.355 nan 8.300 nan 0.000 0.445 9 T N -0.962 113.724 114.554 0.220 0.000 2.906 9 T HA 0.784 5.110 4.350 -0.040 0.000 0.295 9 T C -1.663 173.160 174.700 0.204 0.000 1.061 9 T CA -0.638 61.575 62.100 0.188 0.000 1.000 9 T CB 2.729 71.668 68.868 0.119 0.000 1.103 9 T HN 0.474 nan 8.240 nan 0.000 0.486 10 D N -1.091 119.429 120.400 0.201 0.000 2.623 10 D HA 0.678 5.294 4.640 -0.040 0.000 0.241 10 D C -0.787 175.631 176.300 0.198 0.000 1.241 10 D CA -0.056 54.061 54.000 0.196 0.000 0.788 10 D CB 2.081 43.006 40.800 0.208 0.000 1.413 10 D HN 1.067 nan 8.370 nan 0.000 0.429 11 G N -0.331 108.569 108.800 0.167 0.000 2.660 11 G HA2 0.606 4.542 3.960 -0.040 0.000 0.294 11 G HA3 0.606 4.542 3.960 -0.040 0.000 0.294 11 G C -1.467 173.502 174.900 0.115 0.000 1.369 11 G CA -0.521 44.674 45.100 0.157 0.000 0.912 11 G HN 0.335 nan 8.290 nan 0.000 0.479 12 S N -1.286 114.473 115.700 0.099 0.000 2.543 12 S HA 0.587 5.033 4.470 -0.040 0.000 0.273 12 S C -1.510 173.118 174.600 0.046 0.000 1.152 12 S CA -0.503 57.737 58.200 0.066 0.000 0.910 12 S CB 1.240 64.482 63.200 0.071 0.000 1.105 12 S HN 1.243 nan 8.310 nan 0.000 0.465 13 C N 5.454 124.766 119.300 0.021 0.000 2.698 13 C HA 0.596 5.031 4.460 -0.040 0.000 0.309 13 C C 0.695 175.682 174.990 -0.004 0.000 1.186 13 C CA -0.658 58.361 59.018 0.001 0.000 1.474 13 C CB 0.548 28.271 27.740 -0.028 0.000 2.020 13 C HN 0.979 nan 8.230 nan 0.000 0.474 14 L N 3.953 125.172 121.223 -0.007 0.000 2.592 14 L HA 0.413 4.729 4.340 -0.040 0.000 0.227 14 L C 1.116 177.978 176.870 -0.013 0.000 1.127 14 L CA 0.597 55.433 54.840 -0.006 0.000 0.884 14 L CB -0.646 41.412 42.059 -0.002 0.000 1.065 14 L HN 0.842 nan 8.230 nan 0.000 0.457 15 G N -0.404 108.381 108.800 -0.025 0.000 2.608 15 G HA2 0.309 4.245 3.960 -0.040 0.000 0.291 15 G HA3 0.309 4.245 3.960 -0.040 0.000 0.291 15 G C -1.750 173.125 174.900 -0.042 0.000 1.425 15 G CA -0.509 44.576 45.100 -0.025 0.000 0.787 15 G HN -0.060 nan 8.290 nan 0.000 0.484 16 N N 1.084 119.765 118.700 -0.031 0.000 2.790 16 N HA 0.509 5.225 4.740 -0.040 0.000 0.256 16 N C -2.040 173.469 175.510 -0.003 0.000 1.409 16 N CA -0.985 52.044 53.050 -0.034 0.000 0.799 16 N CB 1.256 39.732 38.487 -0.018 0.000 1.170 16 N HN 0.479 nan 8.380 nan 0.000 0.507 17 P HA 0.779 nan 4.420 nan 0.000 0.284 17 P C -0.142 177.098 177.300 -0.100 0.000 1.292 17 P CA -0.485 62.520 63.100 -0.158 0.000 0.800 17 P CB 1.474 32.945 31.700 -0.382 0.000 1.188 18 G N -1.363 107.363 108.800 -0.123 0.000 2.441 18 G HA2 0.447 4.383 3.960 -0.040 0.000 0.294 18 G HA3 0.447 4.383 3.960 -0.040 0.000 0.294 18 G C -3.333 171.537 174.900 -0.051 0.000 1.393 18 G CA -0.895 44.168 45.100 -0.062 0.000 0.796 18 G HN 0.377 nan 8.290 nan 0.000 0.494 19 P HA 0.398 nan 4.420 nan 0.000 0.265 19 P C 0.323 177.631 177.300 0.013 0.000 1.187 19 P CA 0.612 63.715 63.100 0.005 0.000 0.766 19 P CB 1.274 32.975 31.700 0.001 0.000 0.820 20 G N 0.351 109.183 108.800 0.054 0.000 2.687 20 G HA2 0.749 4.684 3.960 -0.040 0.000 0.291 20 G HA3 0.749 4.684 3.960 -0.040 0.000 0.291 20 G C -1.157 173.820 174.900 0.129 0.000 1.420 20 G CA -0.499 44.642 45.100 0.068 0.000 0.796 20 G HN 0.716 nan 8.290 nan 0.000 0.485 21 G N -1.794 107.083 108.800 0.129 0.000 2.506 21 G HA2 0.729 4.665 3.960 -0.040 0.000 0.292 21 G HA3 0.729 4.665 3.960 -0.040 0.000 0.292 21 G C -1.632 173.363 174.900 0.158 0.000 1.425 21 G CA -0.095 45.073 45.100 0.112 0.000 0.788 21 G HN 1.606 nan 8.290 nan 0.000 0.490 22 Y N -1.802 118.582 120.300 0.141 0.000 2.638 22 Y HA 0.895 5.432 4.550 -0.022 0.000 0.339 22 Y C 0.060 176.032 175.900 0.120 0.000 1.084 22 Y CA -1.514 56.657 58.100 0.119 0.000 1.068 22 Y CB 1.670 40.200 38.460 0.117 0.000 1.294 22 Y HN 1.135 nan 8.280 nan 0.000 0.480 23 G N 0.018 109.063 108.800 0.409 0.000 2.731 23 G HA2 0.750 4.686 3.960 -0.040 0.000 0.298 23 G HA3 0.750 4.686 3.960 -0.040 0.000 0.298 23 G C -2.094 173.015 174.900 0.349 0.000 1.424 23 G CA -0.554 44.730 45.100 0.306 0.000 1.029 23 G HN 1.213 nan 8.290 nan 0.000 0.518 24 A N 1.601 124.647 122.820 0.377 0.000 2.486 24 A HA 0.845 5.141 4.320 -0.040 0.000 0.300 24 A C -1.072 176.731 177.584 0.365 0.000 1.048 24 A CA -0.547 51.695 52.037 0.342 0.000 0.696 24 A CB 1.279 20.473 19.000 0.323 0.000 1.278 24 A HN 0.712 nan 8.150 nan 0.000 0.405 25 I N 1.895 122.655 120.570 0.315 0.000 2.509 25 I HA 0.478 4.624 4.170 -0.040 0.000 0.293 25 I C -0.835 175.448 176.117 0.277 0.000 1.020 25 I CA -0.572 60.888 61.300 0.266 0.000 1.088 25 I CB 1.975 40.126 38.000 0.251 0.000 1.267 25 I HN 0.601 nan 8.210 nan 0.000 0.430 26 L N 6.449 127.802 121.223 0.218 0.000 2.372 26 L HA 0.513 4.829 4.340 -0.040 0.000 0.274 26 L C -0.527 176.419 176.870 0.126 0.000 0.988 26 L CA -0.557 54.370 54.840 0.145 0.000 0.833 26 L CB 1.004 43.199 42.059 0.226 0.000 1.236 26 L HN 0.602 nan 8.230 nan 0.000 0.410 27 R N 4.077 124.649 120.500 0.120 0.000 3.070 27 R HA 0.083 4.399 4.340 -0.040 0.000 0.252 27 R C -0.059 176.331 176.300 0.150 0.000 1.370 27 R CA -0.397 55.786 56.100 0.138 0.000 1.482 27 R CB 0.498 30.890 30.300 0.155 0.000 1.220 27 R HN 0.633 nan 8.270 nan 0.000 0.622 28 Y N 1.171 121.493 120.300 0.037 0.000 2.133 28 Y HA -0.130 4.395 4.550 -0.043 0.000 0.287 28 Y C 1.429 177.339 175.900 0.016 0.000 1.134 28 Y CA 1.757 59.871 58.100 0.025 0.000 1.133 28 Y CB 0.217 38.701 38.460 0.040 0.000 0.987 28 Y HN 0.250 nan 8.280 nan 0.000 0.502 29 R N -2.022 118.588 120.500 0.184 0.000 2.893 29 R HA 0.453 4.768 4.340 -0.040 0.000 0.108 29 R C 0.616 176.951 176.300 0.058 0.000 0.889 29 R CA 0.306 56.440 56.100 0.058 0.000 0.627 29 R CB -0.421 29.866 30.300 -0.022 0.000 0.778 29 R HN 0.020 nan 8.270 nan 0.000 0.360 30 G N 0.741 109.560 108.800 0.032 0.000 3.782 30 G HA2 0.394 4.330 3.960 -0.040 0.000 0.288 30 G HA3 0.394 4.330 3.960 -0.040 0.000 0.288 30 G C -0.844 174.074 174.900 0.030 0.000 1.300 30 G CA -0.013 45.104 45.100 0.028 0.000 1.261 30 G HN 0.341 nan 8.290 nan 0.000 0.591 31 R N -1.668 118.860 120.500 0.047 0.000 2.756 31 R HA 0.671 4.987 4.340 -0.040 0.000 0.273 31 R C -1.408 174.931 176.300 0.065 0.000 1.030 31 R CA -1.017 55.109 56.100 0.043 0.000 0.887 31 R CB 0.868 31.187 30.300 0.030 0.000 1.274 31 R HN 0.036 nan 8.270 nan 0.000 0.461 32 E N 0.085 120.311 120.200 0.043 0.000 2.288 32 E HA 0.513 4.839 4.350 -0.040 0.000 0.268 32 E C -1.168 175.429 176.600 -0.004 0.000 0.885 32 E CA -1.211 55.214 56.400 0.042 0.000 0.767 32 E CB 2.640 32.358 29.700 0.029 0.000 1.220 32 E HN 0.395 nan 8.360 nan 0.000 0.427 33 K N 1.098 121.477 120.400 -0.034 0.000 2.318 33 K HA 0.578 4.874 4.320 -0.040 0.000 0.249 33 K C -0.974 175.437 176.600 -0.315 0.000 0.942 33 K CA -0.746 55.419 56.287 -0.204 0.000 0.808 33 K CB 2.361 34.718 32.500 -0.237 0.000 1.189 33 K HN 0.351 nan 8.250 nan 0.000 0.428 34 T N 1.840 116.095 114.554 -0.498 0.000 2.893 34 T HA 0.606 4.932 4.350 -0.040 0.000 0.293 34 T C -1.224 173.117 174.700 -0.598 0.000 1.027 34 T CA -0.631 61.256 62.100 -0.355 0.000 0.988 34 T CB 0.519 69.306 68.868 -0.136 0.000 1.043 34 T HN 0.288 nan 8.240 nan 0.000 0.461 35 F N 1.131 121.142 119.950 0.102 0.000 2.547 35 F HA 0.745 5.257 4.527 -0.024 0.000 0.316 35 F C 0.390 176.289 175.800 0.165 0.000 1.121 35 F CA -0.820 57.273 58.000 0.155 0.000 0.911 35 F CB 2.287 41.421 39.000 0.224 0.000 1.179 35 F HN 0.485 nan 8.300 nan 0.000 0.443 36 S N 2.025 117.833 115.700 0.180 0.000 2.584 36 S HA 0.853 5.299 4.470 -0.040 0.000 0.280 36 S C -1.593 172.792 174.600 -0.359 0.000 1.162 36 S CA -0.251 57.852 58.200 -0.162 0.000 0.951 36 S CB 1.024 64.184 63.200 -0.067 0.000 1.108 36 S HN 1.168 nan 8.310 nan 0.000 0.464 37 A N 2.814 125.150 122.820 -0.805 0.000 2.549 37 A HA 0.907 5.203 4.320 -0.040 0.000 0.297 37 A C -0.143 177.152 177.584 -0.481 0.000 1.061 37 A CA -0.312 51.401 52.037 -0.541 0.000 0.690 37 A CB 1.459 20.224 19.000 -0.393 0.000 1.287 37 A HN 1.281 nan 8.150 nan 0.000 0.402 38 G N -0.009 108.575 108.800 -0.361 0.000 2.415 38 G HA2 0.591 4.527 3.960 -0.040 0.000 0.327 38 G HA3 0.591 4.527 3.960 -0.040 0.000 0.327 38 G C -1.343 173.325 174.900 -0.386 0.000 1.182 38 G CA -0.302 44.667 45.100 -0.219 0.000 0.924 38 G HN 0.479 nan 8.290 nan 0.000 0.470 39 Y N 0.370 120.649 120.300 -0.034 0.000 2.420 39 Y HA 0.343 4.874 4.550 -0.032 0.000 0.334 39 Y C 2.012 177.897 175.900 -0.026 0.000 1.094 39 Y CA -0.055 58.036 58.100 -0.015 0.000 1.126 39 Y CB 2.396 40.855 38.460 -0.002 0.000 1.217 39 Y HN 0.670 nan 8.280 nan 0.000 0.462 40 T N -0.821 113.788 114.554 0.092 0.000 2.812 40 T HA -0.013 4.313 4.350 -0.040 0.000 0.264 40 T C 0.670 175.396 174.700 0.043 0.000 1.042 40 T CA 0.717 62.846 62.100 0.047 0.000 1.140 40 T CB 0.051 68.937 68.868 0.030 0.000 0.870 40 T HN 0.533 nan 8.240 nan 0.000 0.445 41 R N 0.310 120.839 120.500 0.049 0.000 2.539 41 R HA 0.529 4.845 4.340 -0.040 0.000 0.295 41 R C -1.307 174.886 176.300 -0.179 0.000 1.138 41 R CA -0.196 55.883 56.100 -0.035 0.000 0.936 41 R CB 1.691 32.010 30.300 0.031 0.000 1.182 41 R HN 0.287 nan 8.270 nan 0.000 0.459 42 T N 0.643 115.016 114.554 -0.301 0.000 2.648 42 T HA 0.509 4.835 4.350 -0.040 0.000 0.304 42 T C -1.204 173.233 174.700 -0.439 0.000 1.312 42 T CA -0.192 61.636 62.100 -0.453 0.000 1.023 42 T CB 1.520 70.264 68.868 -0.205 0.000 1.612 42 T HN 0.584 nan 8.240 nan 0.000 0.487 43 T N -0.662 113.692 114.554 -0.333 0.000 2.916 43 T HA 0.469 4.795 4.350 -0.040 0.000 0.292 43 T C 0.785 175.407 174.700 -0.130 0.000 1.064 43 T CA -0.607 61.366 62.100 -0.213 0.000 1.011 43 T CB 1.520 70.285 68.868 -0.172 0.000 1.152 43 T HN 0.541 nan 8.240 nan 0.000 0.510 44 N N 0.245 118.887 118.700 -0.097 0.000 2.244 44 N HA -0.047 4.669 4.740 -0.040 0.000 0.183 44 N C 1.677 177.143 175.510 -0.074 0.000 1.016 44 N CA 1.292 54.306 53.050 -0.060 0.000 0.866 44 N CB -0.223 38.239 38.487 -0.042 0.000 0.980 44 N HN 0.682 nan 8.380 nan 0.000 0.430 45 N N -0.459 118.147 118.700 -0.156 0.000 2.270 45 N HA -0.019 4.697 4.740 -0.040 0.000 0.181 45 N C 1.473 176.931 175.510 -0.087 0.000 1.016 45 N CA 0.455 53.358 53.050 -0.246 0.000 0.870 45 N CB 0.114 38.126 38.487 -0.792 0.000 0.979 45 N HN 0.176 nan 8.380 nan 0.000 0.431 46 R N 0.237 120.676 120.500 -0.101 0.000 2.092 46 R HA 0.071 4.387 4.340 -0.040 0.000 0.231 46 R C 1.840 178.076 176.300 -0.108 0.000 1.119 46 R CA 0.937 56.977 56.100 -0.100 0.000 0.970 46 R CB -0.013 30.214 30.300 -0.123 0.000 0.864 46 R HN 0.249 nan 8.270 nan 0.000 0.440 47 M N 0.313 119.874 119.600 -0.065 0.000 2.319 47 M HA -0.075 4.381 4.480 -0.040 0.000 0.265 47 M C 1.580 177.903 176.300 0.038 0.000 1.068 47 M CA 1.488 56.796 55.300 0.012 0.000 1.118 47 M CB -0.443 32.204 32.600 0.078 0.000 1.395 47 M HN 0.158 nan 8.290 nan 0.000 0.435 48 E N 0.295 120.516 120.200 0.036 0.000 2.152 48 E HA -0.072 4.254 4.350 -0.040 0.000 0.192 48 E C 2.179 178.793 176.600 0.024 0.000 0.983 48 E CA 0.751 57.194 56.400 0.071 0.000 0.818 48 E CB 0.042 29.813 29.700 0.119 0.000 0.758 48 E HN 0.429 nan 8.360 nan 0.000 0.467 49 L N 0.156 121.354 121.223 -0.041 0.000 2.044 49 L HA -0.124 4.192 4.340 -0.040 0.000 0.205 49 L C 2.563 179.324 176.870 -0.182 0.000 1.075 49 L CA 0.667 55.409 54.840 -0.163 0.000 0.747 49 L CB -0.161 41.701 42.059 -0.328 0.000 0.903 49 L HN 0.223 nan 8.230 nan 0.000 0.435 50 M N 0.036 119.512 119.600 -0.205 0.000 2.144 50 M HA -0.219 4.237 4.480 -0.040 0.000 0.260 50 M C 2.210 178.221 176.300 -0.483 0.000 1.067 50 M CA 2.100 57.214 55.300 -0.311 0.000 1.095 50 M CB -0.394 32.030 32.600 -0.293 0.000 1.365 50 M HN 0.226 nan 8.290 nan 0.000 0.406 51 A N -0.441 122.149 122.820 -0.382 0.000 1.883 51 A HA -0.017 4.278 4.320 -0.040 0.000 0.217 51 A C 2.347 179.796 177.584 -0.225 0.000 1.186 51 A CA 2.195 54.035 52.037 -0.327 0.000 0.624 51 A CB -1.439 17.561 19.000 0.001 0.000 0.822 51 A HN 0.644 nan 8.150 nan 0.000 0.444 52 A N -0.506 122.243 122.820 -0.119 0.000 1.968 52 A HA 0.050 4.345 4.320 -0.040 0.000 0.217 52 A C 2.099 179.599 177.584 -0.140 0.000 1.169 52 A CA 1.242 53.237 52.037 -0.069 0.000 0.638 52 A CB -0.522 18.534 19.000 0.093 0.000 0.812 52 A HN 0.496 nan 8.150 nan 0.000 0.446 53 I N -0.645 119.820 120.570 -0.175 0.000 2.113 53 I HA -0.224 3.921 4.170 -0.040 0.000 0.238 53 I C 2.394 178.360 176.117 -0.251 0.000 1.070 53 I CA 1.297 62.491 61.300 -0.177 0.000 1.332 53 I CB -0.484 37.414 38.000 -0.171 0.000 1.044 53 I HN 0.144 nan 8.210 nan 0.000 0.402 54 V N 1.153 120.855 119.914 -0.353 0.000 2.282 54 V HA -0.372 3.724 4.120 -0.040 0.000 0.249 54 V C 2.696 178.440 176.094 -0.584 0.000 1.057 54 V CA 2.246 64.289 62.300 -0.428 0.000 1.032 54 V CB -1.100 30.434 31.823 -0.482 0.000 0.645 54 V HN 0.545 nan 8.190 nan 0.000 0.447 55 A N -0.591 121.896 122.820 -0.555 0.000 1.877 55 A HA -0.180 4.116 4.320 -0.040 0.000 0.216 55 A C 2.216 179.531 177.584 -0.450 0.000 1.186 55 A CA 1.973 53.658 52.037 -0.587 0.000 0.620 55 A CB -0.590 18.224 19.000 -0.311 0.000 0.822 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 L N -0.709 120.313 121.223 -0.334 0.000 2.083 56 L HA -0.187 4.129 4.340 -0.040 0.000 0.209 56 L C 2.446 179.191 176.870 -0.209 0.000 1.083 56 L CA 1.496 56.166 54.840 -0.283 0.000 0.752 56 L CB -0.468 41.475 42.059 -0.194 0.000 0.899 56 L HN 0.486 nan 8.230 nan 0.000 0.433 57 E N -0.213 119.867 120.200 -0.202 0.000 2.347 57 E HA -0.113 4.213 4.350 -0.040 0.000 0.196 57 E C 2.124 178.644 176.600 -0.133 0.000 1.008 57 E CA 0.687 57.008 56.400 -0.132 0.000 0.852 57 E CB -0.001 29.629 29.700 -0.117 0.000 0.783 57 E HN 0.478 nan 8.360 nan 0.000 0.505 58 A N 0.993 123.673 122.820 -0.233 0.000 2.066 58 A HA -0.002 4.293 4.320 -0.040 0.000 0.218 58 A C 1.115 178.638 177.584 -0.102 0.000 1.157 58 A CA 0.265 52.201 52.037 -0.169 0.000 0.670 58 A CB -0.190 18.624 19.000 -0.309 0.000 0.804 58 A HN 0.088 nan 8.150 nan 0.000 0.453 59 L N 0.464 121.583 121.223 -0.173 0.000 2.360 59 L HA 0.134 4.449 4.340 -0.040 0.000 0.276 59 L C 1.193 178.126 176.870 0.105 0.000 1.121 59 L CA -0.657 54.128 54.840 -0.092 0.000 0.845 59 L CB 0.688 42.621 42.059 -0.211 0.000 1.143 59 L HN 0.191 nan 8.230 nan 0.000 0.452 60 K N 2.598 123.132 120.400 0.223 0.000 2.054 60 K HA 0.068 4.364 4.320 -0.040 0.000 0.207 60 K C 0.368 177.003 176.600 0.058 0.000 1.031 60 K CA 0.749 57.110 56.287 0.124 0.000 0.952 60 K CB 0.079 32.656 32.500 0.127 0.000 0.775 60 K HN 0.631 nan 8.250 nan 0.000 0.447 61 E N 0.952 121.223 120.200 0.118 0.000 2.371 61 E HA 0.093 4.419 4.350 -0.040 0.000 0.257 61 E C -0.535 176.110 176.600 0.076 0.000 1.134 61 E CA -0.308 56.139 56.400 0.078 0.000 0.919 61 E CB 0.173 29.954 29.700 0.136 0.000 1.025 61 E HN 0.147 nan 8.360 nan 0.000 0.438 62 H N -0.418 118.675 119.070 0.038 0.000 2.886 62 H HA 0.165 4.698 4.556 -0.039 0.000 0.329 62 H C -0.605 174.807 175.328 0.139 0.000 1.044 62 H CA -0.124 55.895 56.048 -0.049 0.000 1.456 62 H CB 0.292 29.995 29.762 -0.098 0.000 1.464 62 H HN 0.336 nan 8.280 nan 0.000 0.573 63 C N 2.219 121.787 119.300 0.448 0.000 2.971 63 C HA 0.337 4.773 4.460 -0.040 0.000 0.310 63 C C -0.009 175.104 174.990 0.206 0.000 1.285 63 C CA -0.934 58.266 59.018 0.302 0.000 1.593 63 C CB 1.910 29.768 27.740 0.197 0.000 2.076 63 C HN 0.795 nan 8.230 nan 0.000 0.472 64 E N 1.009 121.257 120.200 0.080 0.000 2.081 64 E HA 0.507 4.833 4.350 -0.040 0.000 0.276 64 E C -0.984 175.576 176.600 -0.067 0.000 0.950 64 E CA -0.091 56.314 56.400 0.008 0.000 0.776 64 E CB 1.163 30.864 29.700 0.002 0.000 1.094 64 E HN 0.380 nan 8.360 nan 0.000 0.402 65 V N 4.585 124.414 119.914 -0.142 0.000 2.732 65 V HA 0.449 4.545 4.120 -0.040 0.000 0.310 65 V C -0.024 175.885 176.094 -0.309 0.000 1.053 65 V CA -0.731 61.412 62.300 -0.262 0.000 0.957 65 V CB 1.645 33.238 31.823 -0.382 0.000 1.018 65 V HN 0.570 nan 8.190 nan 0.000 0.452 66 I N 4.453 124.820 120.570 -0.338 0.000 2.448 66 I HA 0.421 4.567 4.170 -0.040 0.000 0.281 66 I C -0.729 175.097 176.117 -0.484 0.000 1.027 66 I CA -0.143 60.937 61.300 -0.366 0.000 1.111 66 I CB 1.521 39.365 38.000 -0.261 0.000 1.236 66 I HN 0.369 nan 8.210 nan 0.000 0.452 67 L N 5.358 126.234 121.223 -0.578 0.000 2.282 67 L HA 0.523 4.838 4.340 -0.040 0.000 0.288 67 L C -0.326 176.311 176.870 -0.388 0.000 1.033 67 L CA 0.014 54.519 54.840 -0.558 0.000 0.807 67 L CB 1.335 42.903 42.059 -0.818 0.000 1.209 67 L HN 0.531 nan 8.230 nan 0.000 0.423 68 S N 2.586 118.091 115.700 -0.327 0.000 2.530 68 S HA 0.577 5.023 4.470 -0.040 0.000 0.322 68 S C -0.498 174.145 174.600 0.072 0.000 1.085 68 S CA -0.457 57.668 58.200 -0.124 0.000 1.096 68 S CB 1.592 64.748 63.200 -0.075 0.000 0.988 68 S HN 0.663 nan 8.310 nan 0.000 0.466 69 T N 1.043 115.696 114.554 0.166 0.000 2.923 69 T HA 0.367 4.693 4.350 -0.040 0.000 0.311 69 T C -0.669 174.197 174.700 0.278 0.000 1.183 69 T CA -0.748 61.501 62.100 0.249 0.000 1.020 69 T CB 1.238 70.304 68.868 0.329 0.000 1.165 69 T HN 0.561 nan 8.240 nan 0.000 0.482 70 D N 1.731 122.257 120.400 0.210 0.000 2.349 70 D HA 0.124 4.740 4.640 -0.040 0.000 0.214 70 D C 0.780 177.165 176.300 0.141 0.000 1.063 70 D CA -0.128 53.970 54.000 0.164 0.000 0.847 70 D CB 0.021 40.885 40.800 0.108 0.000 0.933 70 D HN 0.310 nan 8.370 nan 0.000 0.513 71 S N 0.678 116.481 115.700 0.171 0.000 2.506 71 S HA -0.058 4.388 4.470 -0.040 0.000 0.291 71 S C 1.149 175.774 174.600 0.041 0.000 1.230 71 S CA -0.331 57.947 58.200 0.129 0.000 1.107 71 S CB 0.703 64.005 63.200 0.169 0.000 0.942 71 S HN 0.323 nan 8.310 nan 0.000 0.502 72 Q N 4.589 124.396 119.800 0.012 0.000 2.124 72 Q HA -0.181 4.135 4.340 -0.040 0.000 0.202 72 Q C 1.274 177.223 176.000 -0.084 0.000 0.977 72 Q CA 1.563 57.312 55.803 -0.090 0.000 0.850 72 Q CB -0.259 28.457 28.738 -0.037 0.000 0.901 72 Q HN 0.985 nan 8.270 nan 0.000 0.429 73 Y N 0.627 120.893 120.300 -0.057 0.000 2.070 73 Y HA -0.265 4.260 4.550 -0.042 0.000 0.280 73 Y C 2.090 178.028 175.900 0.064 0.000 1.148 73 Y CA 1.740 59.875 58.100 0.058 0.000 1.125 73 Y CB -0.606 37.956 38.460 0.170 0.000 0.975 73 Y HN -0.040 nan 8.280 nan 0.000 0.492 74 V N 0.961 120.909 119.914 0.056 0.000 2.295 74 V HA -0.331 3.765 4.120 -0.040 0.000 0.246 74 V C 2.542 178.449 176.094 -0.312 0.000 1.049 74 V CA 2.303 64.589 62.300 -0.023 0.000 1.024 74 V CB -0.852 31.013 31.823 0.070 0.000 0.648 74 V HN 0.367 nan 8.190 nan 0.000 0.447 75 R N -0.051 120.103 120.500 -0.578 0.000 2.094 75 R HA -0.251 4.065 4.340 -0.040 0.000 0.239 75 R C 2.400 178.117 176.300 -0.972 0.000 1.137 75 R CA 2.249 57.591 56.100 -1.262 0.000 0.943 75 R CB -0.300 29.133 30.300 -1.445 0.000 0.850 75 R HN 0.602 nan 8.270 nan 0.000 0.433 76 Q N -0.914 118.365 119.800 -0.868 0.000 2.084 76 Q HA -0.088 4.228 4.340 -0.040 0.000 0.202 76 Q C 2.143 177.238 176.000 -1.507 0.000 0.978 76 Q CA 1.440 56.502 55.803 -1.235 0.000 0.844 76 Q CB -0.189 27.643 28.738 -1.510 0.000 0.898 76 Q HN 0.606 nan 8.270 nan 0.000 0.426 77 G N 0.977 109.085 108.800 -1.152 0.000 2.418 77 G HA2 -0.206 3.730 3.960 -0.040 0.000 0.217 77 G HA3 -0.206 3.730 3.960 -0.040 0.000 0.217 77 G C 1.382 175.861 174.900 -0.702 0.000 1.158 77 G CA 0.459 44.968 45.100 -0.986 0.000 0.771 77 G HN 0.145 nan 8.290 nan 0.000 0.545 78 I N 1.762 122.043 120.570 -0.481 0.000 2.233 78 I HA -0.091 4.055 4.170 -0.040 0.000 0.243 78 I C 3.061 178.994 176.117 -0.307 0.000 1.093 78 I CA 2.054 63.144 61.300 -0.350 0.000 1.380 78 I CB -1.239 36.449 38.000 -0.521 0.000 1.067 78 I HN 0.378 nan 8.210 nan 0.000 0.413 79 T N -2.448 111.867 114.554 -0.398 0.000 3.057 79 T HA 0.055 4.380 4.350 -0.040 0.000 0.254 79 T C 1.453 175.983 174.700 -0.284 0.000 1.094 79 T CA 0.363 62.311 62.100 -0.253 0.000 1.088 79 T CB 0.341 69.056 68.868 -0.255 0.000 0.934 79 T HN 0.394 nan 8.240 nan 0.000 0.497 80 Q N -0.836 118.622 119.800 -0.570 0.000 2.627 80 Q HA 0.193 4.509 4.340 -0.040 0.000 0.201 80 Q C 1.971 177.539 176.000 -0.721 0.000 0.912 80 Q CA -0.104 55.356 55.803 -0.571 0.000 0.877 80 Q CB -0.025 28.313 28.738 -0.666 0.000 1.125 80 Q HN 0.421 nan 8.270 nan 0.000 0.637 81 W N 1.879 122.574 121.300 -1.008 0.000 2.380 81 W HA 0.002 4.637 4.660 -0.041 0.000 0.317 81 W C 2.137 177.666 176.519 -1.651 0.000 1.196 81 W CA 0.332 56.766 57.345 -1.519 0.000 1.307 81 W CB -1.114 27.086 29.460 -2.099 0.000 1.157 81 W HN 0.108 nan 8.180 nan 0.000 0.483 82 I N 0.631 120.587 120.570 -1.024 0.000 2.091 82 I HA -0.416 3.730 4.170 -0.040 0.000 0.240 82 I C 2.429 178.257 176.117 -0.481 0.000 1.046 82 I CA 2.662 63.602 61.300 -0.599 0.000 1.306 82 I CB -1.209 36.676 38.000 -0.192 0.000 1.018 82 I HN 0.171 nan 8.210 nan 0.000 0.404 83 H N 0.168 119.061 119.070 -0.296 0.000 2.422 83 H HA -0.092 4.439 4.556 -0.040 0.000 0.298 83 H C 1.940 177.124 175.328 -0.240 0.000 1.098 83 H CA 1.409 57.330 56.048 -0.212 0.000 1.315 83 H CB -0.604 29.070 29.762 -0.147 0.000 1.382 83 H HN 0.346 nan 8.280 nan 0.000 0.523 84 N N 0.107 118.541 118.700 -0.443 0.000 2.135 84 N HA -0.133 4.583 4.740 -0.040 0.000 0.186 84 N C 1.485 176.844 175.510 -0.252 0.000 1.027 84 N CA 1.118 53.978 53.050 -0.317 0.000 0.849 84 N CB -0.272 37.991 38.487 -0.374 0.000 1.002 84 N HN 0.428 nan 8.380 nan 0.000 0.425 85 W N 2.268 123.283 121.300 -0.475 0.000 2.338 85 W HA -0.067 4.568 4.660 -0.042 0.000 0.304 85 W C 2.140 178.161 176.519 -0.829 0.000 1.212 85 W CA 0.676 57.641 57.345 -0.633 0.000 1.264 85 W CB -0.781 28.189 29.460 -0.816 0.000 1.142 85 W HN 0.177 nan 8.180 nan 0.000 0.512 86 K N 0.386 120.381 120.400 -0.675 0.000 2.063 86 K HA -0.183 4.113 4.320 -0.040 0.000 0.208 86 K C 1.936 178.377 176.600 -0.266 0.000 1.048 86 K CA 1.624 57.558 56.287 -0.588 0.000 0.928 86 K CB -0.474 31.832 32.500 -0.323 0.000 0.713 86 K HN 0.045 nan 8.250 nan 0.000 0.442 87 K N 0.715 121.011 120.400 -0.174 0.000 2.152 87 K HA -0.141 4.155 4.320 -0.040 0.000 0.206 87 K C 1.705 178.260 176.600 -0.075 0.000 1.048 87 K CA 1.344 57.578 56.287 -0.090 0.000 0.933 87 K CB -0.021 32.440 32.500 -0.064 0.000 0.721 87 K HN 0.116 nan 8.250 nan 0.000 0.447 88 R N -0.570 119.874 120.500 -0.094 0.000 2.388 88 R HA 0.100 4.416 4.340 -0.040 0.000 0.247 88 R C 0.615 176.887 176.300 -0.047 0.000 0.931 88 R CA 0.389 56.456 56.100 -0.056 0.000 1.082 88 R CB 0.727 31.007 30.300 -0.033 0.000 1.135 88 R HN 0.263 nan 8.270 nan 0.000 0.525 89 G N 0.838 109.596 108.800 -0.070 0.000 2.221 89 G HA2 -0.275 3.661 3.960 -0.040 0.000 0.265 89 G HA3 -0.275 3.661 3.960 -0.040 0.000 0.265 89 G C -0.261 174.730 174.900 0.152 0.000 1.041 89 G CA 0.120 45.241 45.100 0.035 0.000 0.807 89 G HN 0.580 nan 8.290 nan 0.000 0.502 90 W N -1.850 119.450 121.300 -0.000 0.000 4.706 90 W HA -0.187 4.450 4.660 -0.039 0.000 0.366 90 W C 0.754 177.164 176.519 -0.182 0.000 1.382 90 W CA 1.076 58.361 57.345 -0.099 0.000 0.832 90 W CB -1.452 27.967 29.460 -0.067 0.000 2.504 90 W HN 0.477 nan 8.180 nan 0.000 1.403 91 K N -0.356 120.039 120.400 -0.007 0.000 2.426 91 K HA 0.579 4.875 4.320 -0.040 0.000 0.251 91 K C 0.668 177.213 176.600 -0.093 0.000 0.941 91 K CA -0.379 55.877 56.287 -0.051 0.000 0.808 91 K CB 2.039 34.530 32.500 -0.014 0.000 1.265 91 K HN -0.097 nan 8.250 nan 0.000 0.432 92 T N -1.850 112.639 114.554 -0.108 0.000 2.771 92 T HA 0.239 4.565 4.350 -0.040 0.000 0.290 92 T C 1.460 176.130 174.700 -0.050 0.000 1.005 92 T CA -0.234 61.814 62.100 -0.088 0.000 0.944 92 T CB 0.729 69.534 68.868 -0.106 0.000 1.147 92 T HN 0.573 nan 8.240 nan 0.000 0.534 93 A N 0.767 123.563 122.820 -0.041 0.000 2.070 93 A HA -0.058 4.238 4.320 -0.040 0.000 0.220 93 A C 1.709 179.276 177.584 -0.029 0.000 1.159 93 A CA 1.544 53.563 52.037 -0.030 0.000 0.656 93 A CB -0.943 18.041 19.000 -0.028 0.000 0.800 93 A HN 0.921 nan 8.150 nan 0.000 0.453 94 D N -2.055 118.325 120.400 -0.034 0.000 2.342 94 D HA 0.057 4.673 4.640 -0.040 0.000 0.221 94 D C 0.176 176.458 176.300 -0.031 0.000 1.101 94 D CA 0.017 53.999 54.000 -0.030 0.000 0.837 94 D CB -0.035 40.746 40.800 -0.032 0.000 0.938 94 D HN 0.128 nan 8.370 nan 0.000 0.508 95 K N -0.215 120.166 120.400 -0.032 0.000 3.209 95 K HA -0.137 4.159 4.320 -0.040 0.000 0.289 95 K C -0.073 176.507 176.600 -0.033 0.000 1.191 95 K CA 0.632 56.902 56.287 -0.028 0.000 0.851 95 K CB -1.328 31.161 32.500 -0.019 0.000 1.242 95 K HN 0.366 nan 8.250 nan 0.000 0.480 96 K N 0.525 120.898 120.400 -0.046 0.000 2.087 96 K HA 0.364 4.659 4.320 -0.040 0.000 0.255 96 K C -2.357 174.204 176.600 -0.065 0.000 0.988 96 K CA -2.000 54.255 56.287 -0.052 0.000 0.915 96 K CB 0.622 33.087 32.500 -0.059 0.000 1.043 96 K HN -0.165 nan 8.250 nan 0.000 0.457 97 P HA -0.007 nan 4.420 nan 0.000 0.271 97 P C -0.131 177.092 177.300 -0.128 0.000 1.216 97 P CA -0.517 62.542 63.100 -0.069 0.000 0.776 97 P CB 0.396 32.061 31.700 -0.058 0.000 0.881 98 V N 0.709 120.503 119.914 -0.201 0.000 2.901 98 V HA 0.055 4.150 4.120 -0.040 0.000 0.307 98 V C 0.573 176.543 176.094 -0.207 0.000 1.084 98 V CA -0.406 61.661 62.300 -0.388 0.000 1.184 98 V CB -0.264 31.002 31.823 -0.928 0.000 0.941 98 V HN 0.482 nan 8.190 nan 0.000 0.493 99 K N 3.809 124.118 120.400 -0.152 0.000 2.401 99 K HA 0.078 4.373 4.320 -0.040 0.000 0.278 99 K C 0.525 177.212 176.600 0.144 0.000 1.018 99 K CA 0.418 56.708 56.287 0.005 0.000 0.981 99 K CB -0.061 32.471 32.500 0.054 0.000 0.933 99 K HN 1.022 nan 8.250 nan 0.000 0.477 100 N N 1.569 120.342 118.700 0.123 0.000 2.741 100 N HA -0.209 4.506 4.740 -0.040 0.000 0.250 100 N C 0.732 176.331 175.510 0.149 0.000 1.115 100 N CA 0.870 54.000 53.050 0.132 0.000 0.724 100 N CB -1.756 36.849 38.487 0.197 0.000 1.090 100 N HN 0.453 nan 8.380 nan 0.000 0.558 101 V N 1.362 121.311 119.914 0.059 0.000 2.324 101 V HA -0.328 3.768 4.120 -0.040 0.000 0.250 101 V C 2.270 178.266 176.094 -0.163 0.000 1.060 101 V CA 2.926 65.181 62.300 -0.075 0.000 1.042 101 V CB -0.180 31.539 31.823 -0.173 0.000 0.650 101 V HN 0.532 nan 8.190 nan 0.000 0.450 102 D N -0.253 120.073 120.400 -0.123 0.000 2.133 102 D HA -0.273 4.343 4.640 -0.040 0.000 0.192 102 D C 2.051 178.278 176.300 -0.121 0.000 1.001 102 D CA 2.319 56.244 54.000 -0.125 0.000 0.844 102 D CB -0.764 39.984 40.800 -0.085 0.000 0.944 102 D HN 0.513 nan 8.370 nan 0.000 0.447 103 L N -1.543 119.606 121.223 -0.123 0.000 2.095 103 L HA 0.004 4.320 4.340 -0.040 0.000 0.204 103 L C 2.749 179.529 176.870 -0.151 0.000 1.080 103 L CA 0.768 55.501 54.840 -0.178 0.000 0.759 103 L CB -0.523 41.381 42.059 -0.257 0.000 0.914 103 L HN 0.074 nan 8.230 nan 0.000 0.439 104 W N 0.673 121.954 121.300 -0.033 0.000 2.358 104 W HA -0.189 4.450 4.660 -0.035 0.000 0.303 104 W C 2.794 179.289 176.519 -0.039 0.000 1.208 104 W CA 0.760 58.138 57.345 0.055 0.000 1.274 104 W CB -0.191 29.411 29.460 0.236 0.000 1.138 104 W HN 0.160 nan 8.180 nan 0.000 0.515 105 Q N -0.082 119.661 119.800 -0.095 0.000 2.046 105 Q HA -0.202 4.114 4.340 -0.040 0.000 0.200 105 Q C 2.283 178.277 176.000 -0.010 0.000 0.975 105 Q CA 1.384 57.080 55.803 -0.179 0.000 0.836 105 Q CB -0.450 28.034 28.738 -0.423 0.000 0.896 105 Q HN 0.270 nan 8.270 nan 0.000 0.428 106 R N 0.477 120.956 120.500 -0.036 0.000 2.105 106 R HA -0.179 4.137 4.340 -0.040 0.000 0.239 106 R C 2.244 178.559 176.300 0.025 0.000 1.135 106 R CA 1.099 57.188 56.100 -0.020 0.000 0.967 106 R CB -0.192 30.074 30.300 -0.056 0.000 0.861 106 R HN 0.202 nan 8.270 nan 0.000 0.442 107 L N 0.828 122.087 121.223 0.059 0.000 2.109 107 L HA -0.113 4.203 4.340 -0.040 0.000 0.207 107 L C 1.678 178.671 176.870 0.204 0.000 1.086 107 L CA 2.129 57.038 54.840 0.116 0.000 0.760 107 L CB -0.520 41.612 42.059 0.121 0.000 0.910 107 L HN 0.134 nan 8.230 nan 0.000 0.437 108 D N -0.533 120.023 120.400 0.259 0.000 2.144 108 D HA -0.170 4.446 4.640 -0.040 0.000 0.199 108 D C 2.078 178.500 176.300 0.204 0.000 0.984 108 D CA 1.337 55.514 54.000 0.294 0.000 0.834 108 D CB 0.055 41.097 40.800 0.403 0.000 0.955 108 D HN 0.455 nan 8.370 nan 0.000 0.465 109 A N 0.673 123.580 122.820 0.145 0.000 1.845 109 A HA 0.067 4.363 4.320 -0.040 0.000 0.215 109 A C 2.428 180.067 177.584 0.092 0.000 1.195 109 A CA 2.221 54.318 52.037 0.100 0.000 0.616 109 A CB -1.310 17.726 19.000 0.060 0.000 0.832 109 A HN 0.307 nan 8.150 nan 0.000 0.443 110 A N -0.605 122.266 122.820 0.084 0.000 2.076 110 A HA 0.005 4.301 4.320 -0.040 0.000 0.220 110 A C 2.113 179.782 177.584 0.141 0.000 1.160 110 A CA 1.394 53.480 52.037 0.082 0.000 0.653 110 A CB -0.553 18.467 19.000 0.033 0.000 0.801 110 A HN 0.495 nan 8.150 nan 0.000 0.455 111 L N -1.182 120.140 121.223 0.164 0.000 1.950 111 L HA -0.053 4.263 4.340 -0.040 0.000 0.210 111 L C 2.848 179.815 176.870 0.162 0.000 1.079 111 L CA 1.127 56.087 54.840 0.199 0.000 0.754 111 L CB -1.460 40.754 42.059 0.258 0.000 0.889 111 L HN 0.470 nan 8.230 nan 0.000 0.433 112 G N 0.706 109.590 108.800 0.140 0.000 3.011 112 G HA2 -0.415 3.520 3.960 -0.040 0.000 0.312 112 G HA3 -0.415 3.520 3.960 -0.040 0.000 0.312 112 G C 1.054 175.989 174.900 0.059 0.000 1.189 112 G CA 1.526 46.686 45.100 0.100 0.000 1.054 112 G HN 0.672 nan 8.290 nan 0.000 0.823 113 Q N 1.055 120.850 119.800 -0.009 0.000 2.344 113 Q HA 0.171 4.486 4.340 -0.040 0.000 0.212 113 Q C -0.149 175.617 176.000 -0.391 0.000 0.943 113 Q CA 0.527 56.246 55.803 -0.140 0.000 0.955 113 Q CB -0.205 28.349 28.738 -0.307 0.000 1.000 113 Q HN 0.788 nan 8.270 nan 0.000 0.488 114 H N -0.301 118.803 119.070 0.057 0.000 3.016 114 H HA 0.283 4.815 4.556 -0.039 0.000 0.362 114 H C -1.121 174.209 175.328 0.005 0.000 1.233 114 H CA -0.790 55.270 56.048 0.020 0.000 1.124 114 H CB 1.368 31.097 29.762 -0.056 0.000 1.850 114 H HN 0.048 nan 8.280 nan 0.000 0.549 115 Q N 2.079 121.959 119.800 0.134 0.000 2.430 115 Q HA 0.411 4.727 4.340 -0.040 0.000 0.245 115 Q C -0.554 175.424 176.000 -0.036 0.000 1.021 115 Q CA -0.212 55.616 55.803 0.042 0.000 0.867 115 Q CB 1.196 29.950 28.738 0.027 0.000 1.210 115 Q HN 0.342 nan 8.270 nan 0.000 0.487 116 I N 1.894 122.409 120.570 -0.091 0.000 2.377 116 I HA 0.375 4.521 4.170 -0.040 0.000 0.293 116 I C -0.169 175.761 176.117 -0.311 0.000 0.987 116 I CA -0.914 60.203 61.300 -0.306 0.000 1.185 116 I CB 1.586 39.243 38.000 -0.571 0.000 1.341 116 I HN 0.347 nan 8.210 nan 0.000 0.455 117 K N 5.688 125.872 120.400 -0.360 0.000 2.240 117 K HA 0.336 4.632 4.320 -0.040 0.000 0.271 117 K C -1.651 174.695 176.600 -0.423 0.000 1.018 117 K CA -0.365 55.765 56.287 -0.262 0.000 0.874 117 K CB 0.886 33.275 32.500 -0.184 0.000 1.098 117 K HN 0.401 nan 8.250 nan 0.000 0.458 118 W N 3.377 124.446 121.300 -0.385 0.000 2.335 118 W HA 0.227 4.862 4.660 -0.042 0.000 0.307 118 W C -0.014 175.946 176.519 -0.932 0.000 1.117 118 W CA -0.439 56.457 57.345 -0.748 0.000 1.228 118 W CB 1.106 29.951 29.460 -1.024 0.000 1.240 118 W HN 0.475 nan 8.180 nan 0.000 0.468 119 E N 3.682 123.554 120.200 -0.547 0.000 2.113 119 E HA 0.212 4.538 4.350 -0.040 0.000 0.273 119 E C -1.418 174.999 176.600 -0.305 0.000 0.924 119 E CA -0.804 55.361 56.400 -0.393 0.000 0.764 119 E CB 0.646 30.240 29.700 -0.176 0.000 1.104 119 E HN 0.500 nan 8.360 nan 0.000 0.406 120 W N 5.988 127.328 121.300 0.067 0.000 2.317 120 W HA 0.276 4.911 4.660 -0.042 0.000 0.327 120 W C 0.227 176.741 176.519 -0.008 0.000 1.036 120 W CA -1.149 56.215 57.345 0.031 0.000 1.419 120 W CB 0.685 30.151 29.460 0.010 0.000 1.253 120 W HN 0.214 nan 8.180 nan 0.000 0.392 121 V N 1.583 121.578 119.914 0.136 0.000 2.775 121 V HA 0.322 4.418 4.120 -0.040 0.000 0.299 121 V C 0.983 177.096 176.094 0.031 0.000 1.062 121 V CA -0.866 61.391 62.300 -0.073 0.000 1.063 121 V CB 1.138 32.730 31.823 -0.386 0.000 0.994 121 V HN 0.747 nan 8.190 nan 0.000 0.483 122 K N 4.532 124.963 120.400 0.053 0.000 2.049 122 K HA 0.514 4.810 4.320 -0.040 0.000 0.214 122 K C 0.883 177.541 176.600 0.096 0.000 1.026 122 K CA 0.410 56.752 56.287 0.093 0.000 0.954 122 K CB -0.514 32.055 32.500 0.116 0.000 0.838 122 K HN 0.885 nan 8.250 nan 0.000 0.450 123 G N -0.904 107.997 108.800 0.168 0.000 2.568 123 G HA2 0.247 4.183 3.960 -0.040 0.000 0.313 123 G HA3 0.247 4.183 3.960 -0.040 0.000 0.313 123 G C -0.406 174.686 174.900 0.320 0.000 1.227 123 G CA -0.548 44.646 45.100 0.157 0.000 0.979 123 G HN 0.355 nan 8.290 nan 0.000 0.486 124 H N 0.232 119.397 119.070 0.159 0.000 2.457 124 H HA -0.016 4.517 4.556 -0.039 0.000 0.297 124 H C 2.080 177.491 175.328 0.138 0.000 1.092 124 H CA 0.759 56.900 56.048 0.154 0.000 1.309 124 H CB -0.387 29.428 29.762 0.089 0.000 1.382 124 H HN 0.525 nan 8.280 nan 0.000 0.535 125 A N 0.071 123.024 122.820 0.222 0.000 2.524 125 A HA 0.398 4.694 4.320 -0.040 0.000 0.250 125 A C 1.623 179.159 177.584 -0.081 0.000 1.078 125 A CA 0.652 52.733 52.037 0.073 0.000 0.761 125 A CB -0.432 18.604 19.000 0.059 0.000 1.012 125 A HN 0.591 nan 8.150 nan 0.000 0.500 126 G N 1.840 110.552 108.800 -0.147 0.000 2.184 126 G HA2 -0.213 3.723 3.960 -0.040 0.000 0.264 126 G HA3 -0.213 3.723 3.960 -0.040 0.000 0.264 126 G C 0.211 174.825 174.900 -0.477 0.000 0.975 126 G CA 0.636 45.552 45.100 -0.306 0.000 0.642 126 G HN 1.089 nan 8.290 nan 0.000 0.536 127 H N 0.147 119.234 119.070 0.029 0.000 2.355 127 H HA 0.235 4.766 4.556 -0.041 0.000 0.232 127 H C -1.337 173.950 175.328 -0.068 0.000 1.422 127 H CA -0.991 55.067 56.048 0.017 0.000 1.261 127 H CB 1.131 30.954 29.762 0.101 0.000 1.595 127 H HN 0.265 nan 8.280 nan 0.000 0.529 128 P HA -0.205 nan 4.420 nan 0.000 0.216 128 P C 0.939 178.127 177.300 -0.187 0.000 1.154 128 P CA 1.327 64.354 63.100 -0.121 0.000 0.865 128 P CB 0.683 32.309 31.700 -0.122 0.000 0.789 129 E N -0.103 119.910 120.200 -0.311 0.000 2.106 129 E HA -0.141 4.184 4.350 -0.040 0.000 0.192 129 E C 1.914 178.380 176.600 -0.223 0.000 0.984 129 E CA 1.200 57.325 56.400 -0.459 0.000 0.806 129 E CB -0.978 27.953 29.700 -1.281 0.000 0.750 129 E HN 0.399 nan 8.360 nan 0.000 0.458 130 N N 0.367 119.009 118.700 -0.096 0.000 2.216 130 N HA -0.130 4.586 4.740 -0.040 0.000 0.183 130 N C 1.616 177.062 175.510 -0.105 0.000 1.017 130 N CA 1.003 54.092 53.050 0.065 0.000 0.861 130 N CB 0.031 38.638 38.487 0.200 0.000 0.986 130 N HN 0.177 nan 8.380 nan 0.000 0.428 131 E N 0.836 120.838 120.200 -0.330 0.000 2.106 131 E HA -0.170 4.156 4.350 -0.040 0.000 0.192 131 E C 2.039 178.448 176.600 -0.318 0.000 0.984 131 E CA 0.683 56.648 56.400 -0.725 0.000 0.806 131 E CB 0.136 29.525 29.700 -0.519 0.000 0.750 131 E HN 0.231 nan 8.360 nan 0.000 0.458 132 R N -0.237 120.156 120.500 -0.178 0.000 2.092 132 R HA -0.106 4.210 4.340 -0.040 0.000 0.231 132 R C 2.259 178.540 176.300 -0.032 0.000 1.119 132 R CA 1.614 57.657 56.100 -0.095 0.000 0.970 132 R CB -0.441 29.804 30.300 -0.091 0.000 0.864 132 R HN 0.253 nan 8.270 nan 0.000 0.440 133 C N 0.864 120.166 119.300 0.004 0.000 2.425 133 C HA -0.066 4.370 4.460 -0.040 0.000 0.277 133 C C 2.556 177.602 174.990 0.093 0.000 1.280 133 C CA 1.017 60.087 59.018 0.086 0.000 1.744 133 C CB -1.417 26.412 27.740 0.149 0.000 1.989 133 C HN 0.664 nan 8.230 nan 0.000 0.491 134 N N 0.718 119.466 118.700 0.080 0.000 2.104 134 N HA -0.170 4.545 4.740 -0.040 0.000 0.190 134 N C 1.689 177.247 175.510 0.080 0.000 1.024 134 N CA 1.384 54.511 53.050 0.128 0.000 0.853 134 N CB -0.181 38.451 38.487 0.241 0.000 1.008 134 N HN 0.626 nan 8.380 nan 0.000 0.424 135 E N 0.540 120.758 120.200 0.030 0.000 2.077 135 E HA -0.140 4.186 4.350 -0.040 0.000 0.193 135 E C 2.266 178.875 176.600 0.015 0.000 0.989 135 E CA 0.765 57.174 56.400 0.016 0.000 0.800 135 E CB -0.034 29.659 29.700 -0.012 0.000 0.746 135 E HN 0.395 nan 8.360 nan 0.000 0.452 136 L N 0.570 121.804 121.223 0.018 0.000 2.017 136 L HA -0.195 4.121 4.340 -0.040 0.000 0.208 136 L C 2.623 179.498 176.870 0.007 0.000 1.073 136 L CA 1.046 55.892 54.840 0.010 0.000 0.745 136 L CB -0.487 41.589 42.059 0.030 0.000 0.894 136 L HN 0.141 nan 8.230 nan 0.000 0.432 137 A N 0.032 122.879 122.820 0.044 0.000 1.883 137 A HA -0.235 4.061 4.320 -0.040 0.000 0.217 137 A C 2.389 179.991 177.584 0.029 0.000 1.186 137 A CA 1.697 53.765 52.037 0.052 0.000 0.624 137 A CB -0.535 18.529 19.000 0.107 0.000 0.822 137 A HN 0.322 nan 8.150 nan 0.000 0.444 138 R N -0.834 119.687 120.500 0.035 0.000 2.092 138 R HA -0.049 4.267 4.340 -0.040 0.000 0.231 138 R C 2.456 178.759 176.300 0.005 0.000 1.119 138 R CA 1.099 57.214 56.100 0.026 0.000 0.970 138 R CB -0.398 29.924 30.300 0.035 0.000 0.864 138 R HN 0.538 nan 8.270 nan 0.000 0.440 139 A N 1.076 123.893 122.820 -0.004 0.000 1.898 139 A HA -0.038 4.258 4.320 -0.040 0.000 0.216 139 A C 2.322 179.886 177.584 -0.034 0.000 1.181 139 A CA 1.478 53.505 52.037 -0.018 0.000 0.620 139 A CB -0.441 18.546 19.000 -0.022 0.000 0.819 139 A HN 0.367 nan 8.150 nan 0.000 0.442 140 A N -0.118 122.672 122.820 -0.049 0.000 1.930 140 A HA 0.218 4.514 4.320 -0.040 0.000 0.217 140 A C 2.445 179.991 177.584 -0.064 0.000 1.175 140 A CA 1.807 53.794 52.037 -0.084 0.000 0.627 140 A CB -0.885 18.030 19.000 -0.142 0.000 0.815 140 A HN 1.005 nan 8.150 nan 0.000 0.443 141 A N -0.822 121.980 122.820 -0.030 0.000 1.972 141 A HA -0.107 4.189 4.320 -0.040 0.000 0.219 141 A C 2.096 179.671 177.584 -0.015 0.000 1.169 141 A CA 1.822 53.854 52.037 -0.008 0.000 0.635 141 A CB -0.428 18.579 19.000 0.012 0.000 0.810 141 A HN 0.434 nan 8.150 nan 0.000 0.446 142 M N -0.777 118.812 119.600 -0.019 0.000 2.419 142 M HA 0.030 4.486 4.480 -0.040 0.000 0.264 142 M C 0.685 176.969 176.300 -0.026 0.000 1.082 142 M CA 0.858 56.147 55.300 -0.018 0.000 1.119 142 M CB -0.805 31.786 32.600 -0.014 0.000 1.398 142 M HN 0.475 nan 8.290 nan 0.000 0.453 143 N N 1.344 120.020 118.700 -0.040 0.000 2.723 143 N HA 0.208 4.924 4.740 -0.040 0.000 0.290 143 N C -2.762 172.706 175.510 -0.071 0.000 1.882 143 N CA -1.747 51.274 53.050 -0.048 0.000 0.851 143 N CB 0.826 39.285 38.487 -0.047 0.000 1.234 143 N HN 0.004 nan 8.380 nan 0.000 0.491 144 P HA 0.152 nan 4.420 nan 0.000 0.271 144 P C 0.428 177.663 177.300 -0.108 0.000 1.216 144 P CA 0.069 63.110 63.100 -0.099 0.000 0.776 144 P CB 1.348 33.013 31.700 -0.058 0.000 0.881 145 T N 0.020 114.475 114.554 -0.165 0.000 3.075 145 T HA 0.207 4.533 4.350 -0.040 0.000 0.251 145 T C 0.914 175.528 174.700 -0.144 0.000 0.979 145 T CA -0.006 62.011 62.100 -0.138 0.000 1.033 145 T CB -0.269 68.519 68.868 -0.134 0.000 1.104 145 T HN 0.146 nan 8.240 nan 0.000 0.473 146 L N 1.511 122.582 121.223 -0.254 0.000 2.416 146 L HA 0.758 5.074 4.340 -0.040 0.000 0.262 146 L C -0.027 176.795 176.870 -0.080 0.000 1.093 146 L CA -1.052 53.653 54.840 -0.224 0.000 0.801 146 L CB 1.050 42.799 42.059 -0.516 0.000 1.191 146 L HN 0.133 nan 8.230 nan 0.000 0.459 147 E N 0.396 120.645 120.200 0.082 0.000 2.202 147 E HA 0.180 4.506 4.350 -0.040 0.000 0.272 147 E C -1.380 175.424 176.600 0.341 0.000 0.951 147 E CA -0.597 55.914 56.400 0.185 0.000 0.813 147 E CB 1.470 31.238 29.700 0.114 0.000 1.151 147 E HN 0.370 nan 8.360 nan 0.000 0.398 148 D N 2.421 123.007 120.400 0.311 0.000 2.456 148 D HA 0.100 4.716 4.640 -0.040 0.000 0.219 148 D C 0.602 176.982 176.300 0.133 0.000 1.126 148 D CA -0.046 54.051 54.000 0.161 0.000 0.890 148 D CB 0.641 41.418 40.800 -0.039 0.000 1.025 148 D HN 0.516 nan 8.370 nan 0.000 0.511 149 T N -0.095 114.523 114.554 0.107 0.000 2.915 149 T HA -0.036 4.290 4.350 -0.040 0.000 0.269 149 T C 1.824 176.554 174.700 0.050 0.000 1.071 149 T CA 0.766 62.911 62.100 0.075 0.000 1.132 149 T CB -0.106 68.797 68.868 0.059 0.000 0.878 149 T HN 0.306 nan 8.240 nan 0.000 0.479 150 G N -0.346 108.477 108.800 0.039 0.000 2.813 150 G HA2 0.040 3.976 3.960 -0.040 0.000 0.209 150 G HA3 0.040 3.976 3.960 -0.040 0.000 0.209 150 G C 0.183 175.110 174.900 0.045 0.000 1.150 150 G CA -0.494 44.615 45.100 0.014 0.000 0.785 150 G HN 0.589 nan 8.290 nan 0.000 0.535 151 Y N 3.351 123.628 120.300 -0.039 0.000 2.713 151 Y HA 0.128 4.655 4.550 -0.038 0.000 0.341 151 Y C 0.727 176.613 175.900 -0.023 0.000 1.167 151 Y CA -1.332 56.748 58.100 -0.034 0.000 1.503 151 Y CB 0.114 38.559 38.460 -0.026 0.000 1.199 151 Y HN 0.302 nan 8.280 nan 0.000 0.525 152 Q N 5.784 125.281 119.800 -0.505 0.000 2.331 152 Q HA 0.284 4.600 4.340 -0.040 0.000 0.257 152 Q C 0.127 175.709 176.000 -0.698 0.000 0.957 152 Q CA -0.350 55.180 55.803 -0.456 0.000 0.923 152 Q CB 1.432 30.041 28.738 -0.214 0.000 1.212 152 Q HN 0.593 nan 8.270 nan 0.000 0.443 153 V N 1.876 121.452 119.914 -0.563 0.000 2.453 153 V HA -0.240 3.856 4.120 -0.040 0.000 0.247 153 V C 0.808 176.775 176.094 -0.212 0.000 1.048 153 V CA 2.057 64.117 62.300 -0.400 0.000 1.049 153 V CB -0.873 30.814 31.823 -0.227 0.000 0.672 153 V HN 0.769 nan 8.190 nan 0.000 0.457 154 E N -0.133 119.962 120.200 -0.175 0.000 3.471 154 E HA 0.728 5.053 4.350 -0.040 0.000 0.253 154 E C -0.151 176.387 176.600 -0.103 0.000 1.036 154 E CA 0.143 56.477 56.400 -0.109 0.000 0.924 154 E CB 0.633 30.285 29.700 -0.080 0.000 3.088 154 E HN 0.160 nan 8.360 nan 0.000 0.570 155 V N 0.000 119.862 119.914 -0.086 0.000 2.409 155 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 155 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 155 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556