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 1xja_1_E DATA FIRST_RESID 7 DATA SEQUENCE DPLLPGYSFN AHLVAGLTPI EANGVLDFFI DRPLGMKGYI LNLTIRGQGV DATA SEQUENCE VKNQGREFVC RPGDILLFPP GEIHHYGRHP EAREWYHQWV YFRPRAYWHE DATA SEQUENCE WLNWPSIFAN TGFFRPDEAH QPHFSDLFGQ IINAGQGEGR YSELLAINLL DATA SEQUENCE EQLLLRRMEA INE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.289 176.300 -0.019 0.000 2.045 7 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 7 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 8 P HA -0.016 nan 4.420 nan 0.000 0.255 8 P C 1.045 178.350 177.300 0.009 0.000 1.161 8 P CA 0.162 63.260 63.100 -0.003 0.000 0.768 8 P CB 0.443 32.118 31.700 -0.041 0.000 0.746 9 L N 5.269 126.498 121.223 0.009 0.000 2.012 9 L HA -0.078 4.262 4.340 0.000 0.000 0.210 9 L C 0.848 177.812 176.870 0.156 0.000 1.073 9 L CA 1.876 56.723 54.840 0.012 0.000 0.748 9 L CB -0.533 41.471 42.059 -0.092 0.000 0.891 9 L HN 0.360 nan 8.230 nan 0.000 0.431 10 L N 1.818 123.159 121.223 0.196 0.000 2.457 10 L HA 0.400 4.740 4.340 0.000 0.000 0.252 10 L C -2.294 174.637 176.870 0.102 0.000 1.132 10 L CA -1.913 53.054 54.840 0.211 0.000 0.938 10 L CB 0.874 43.110 42.059 0.295 0.000 1.246 10 L HN 0.018 nan 8.230 nan 0.000 0.476 11 P HA 0.095 nan 4.420 nan 0.000 0.266 11 P C 0.729 178.006 177.300 -0.040 0.000 1.195 11 P CA 1.125 64.192 63.100 -0.055 0.000 0.768 11 P CB 1.133 32.810 31.700 -0.039 0.000 0.838 12 G N 1.825 110.555 108.800 -0.117 0.000 2.195 12 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 12 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 12 G C 0.488 175.393 174.900 0.010 0.000 0.984 12 G CA 0.413 45.479 45.100 -0.057 0.000 0.633 12 G HN 0.571 nan 8.290 nan 0.000 0.525 13 Y N 0.587 120.829 120.300 -0.097 0.000 2.664 13 Y HA 0.620 5.171 4.550 0.001 0.000 0.278 13 Y C 1.186 177.067 175.900 -0.032 0.000 1.130 13 Y CA 1.516 59.609 58.100 -0.011 0.000 1.260 13 Y CB 0.950 39.459 38.460 0.082 0.000 1.369 13 Y HN 0.638 nan 8.280 nan 0.000 0.499 14 S N -2.231 113.462 115.700 -0.011 0.000 2.672 14 S HA 0.303 4.773 4.470 0.000 0.000 0.271 14 S C -0.921 173.520 174.600 -0.265 0.000 1.171 14 S CA -0.560 57.605 58.200 -0.058 0.000 0.817 14 S CB 0.105 63.415 63.200 0.183 0.000 1.150 14 S HN 0.039 nan 8.310 nan 0.000 0.478 15 F N 1.207 121.192 119.950 0.058 0.000 2.706 15 F HA 0.429 4.956 4.527 0.001 0.000 0.308 15 F C 0.720 176.527 175.800 0.011 0.000 1.095 15 F CA -0.561 57.457 58.000 0.031 0.000 1.244 15 F CB 0.075 39.079 39.000 0.007 0.000 1.063 15 F HN 0.343 nan 8.300 nan 0.000 0.582 16 N N 1.160 119.956 118.700 0.160 0.000 2.454 16 N HA 0.148 4.889 4.740 0.000 0.000 0.260 16 N C 0.847 176.348 175.510 -0.015 0.000 1.218 16 N CA 0.441 53.535 53.050 0.073 0.000 0.904 16 N CB 1.091 39.642 38.487 0.107 0.000 1.065 16 N HN 0.176 nan 8.380 nan 0.000 0.462 17 A N 2.104 124.805 122.820 -0.199 0.000 2.348 17 A HA 0.082 4.402 4.320 0.000 0.000 0.224 17 A C 0.529 177.865 177.584 -0.413 0.000 1.227 17 A CA 0.219 52.062 52.037 -0.324 0.000 0.885 17 A CB -0.063 18.690 19.000 -0.412 0.000 0.933 17 A HN 0.667 nan 8.150 nan 0.000 0.506 18 H N -1.819 117.282 119.070 0.051 0.000 2.824 18 H HA 0.400 4.957 4.556 0.000 0.000 0.238 18 H C -0.259 175.129 175.328 0.098 0.000 0.931 18 H CA 0.230 56.307 56.048 0.049 0.000 1.090 18 H CB 0.641 30.427 29.762 0.041 0.000 1.433 18 H HN 0.326 nan 8.280 nan 0.000 0.437 19 L N 1.226 122.582 121.223 0.222 0.000 2.493 19 L HA 0.541 4.882 4.340 0.000 0.000 0.265 19 L C -1.687 175.307 176.870 0.207 0.000 0.954 19 L CA -0.604 54.376 54.840 0.233 0.000 0.844 19 L CB 2.385 44.572 42.059 0.214 0.000 1.302 19 L HN -0.198 nan 8.230 nan 0.000 0.405 20 V N 3.647 123.722 119.914 0.268 0.000 2.789 20 V HA 0.970 5.090 4.120 0.000 0.000 0.311 20 V C -0.333 175.869 176.094 0.180 0.000 1.073 20 V CA -0.058 62.418 62.300 0.294 0.000 0.921 20 V CB 1.877 33.969 31.823 0.448 0.000 1.009 20 V HN 0.917 nan 8.190 nan 0.000 0.426 21 A N 2.477 125.237 122.820 -0.100 0.000 2.530 21 A HA 1.085 5.405 4.320 0.000 0.000 0.288 21 A C -0.215 176.715 177.584 -1.091 0.000 1.172 21 A CA -0.149 51.502 52.037 -0.643 0.000 0.733 21 A CB 2.165 20.965 19.000 -0.333 0.000 1.320 21 A HN 1.693 nan 8.150 nan 0.000 0.419 22 G N -1.492 106.333 108.800 -1.625 0.000 2.451 22 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 22 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 22 G C -2.321 172.114 174.900 -0.774 0.000 1.427 22 G CA -0.214 44.278 45.100 -1.014 0.000 0.792 22 G HN 1.678 nan 8.290 nan 0.000 0.498 23 L N -0.300 120.804 121.223 -0.199 0.000 2.381 23 L HA 0.910 5.250 4.340 0.000 0.000 0.268 23 L C -0.399 176.414 176.870 -0.096 0.000 0.997 23 L CA -0.406 54.352 54.840 -0.137 0.000 0.818 23 L CB 2.507 44.495 42.059 -0.118 0.000 1.310 23 L HN 0.505 nan 8.230 nan 0.000 0.416 24 T N 5.544 119.887 114.554 -0.353 0.000 3.141 24 T HA 0.376 4.726 4.350 0.000 0.000 0.377 24 T C -2.720 171.611 174.700 -0.616 0.000 1.258 24 T CA -0.598 61.218 62.100 -0.473 0.000 1.263 24 T CB 0.902 69.378 68.868 -0.654 0.000 1.066 24 T HN 0.475 nan 8.240 nan 0.000 0.546 25 P HA 0.230 nan 4.420 nan 0.000 0.231 25 P C 0.100 177.006 177.300 -0.656 0.000 1.811 25 P CA -0.490 61.955 63.100 -1.092 0.000 1.051 25 P CB -0.121 30.728 31.700 -1.417 0.000 1.951 26 I N 2.137 122.536 120.570 -0.283 0.000 2.815 26 I HA 0.013 4.183 4.170 0.000 0.000 0.291 26 I C 1.085 177.258 176.117 0.093 0.000 1.209 26 I CA 1.012 62.280 61.300 -0.054 0.000 1.431 26 I CB -0.099 37.956 38.000 0.091 0.000 1.351 26 I HN 0.265 nan 8.210 nan 0.000 0.585 27 E N 3.568 123.815 120.200 0.079 0.000 2.256 27 E HA 0.459 4.809 4.350 0.000 0.000 0.267 27 E C 0.695 177.363 176.600 0.113 0.000 0.892 27 E CA -0.498 55.982 56.400 0.133 0.000 0.775 27 E CB 1.933 31.694 29.700 0.101 0.000 1.207 27 E HN 0.606 nan 8.360 nan 0.000 0.420 28 A N 3.606 126.495 122.820 0.116 0.000 1.883 28 A HA -0.343 3.977 4.320 0.000 0.000 0.269 28 A C 0.816 178.452 177.584 0.085 0.000 2.559 28 A CA 3.045 55.138 52.037 0.093 0.000 0.908 28 A CB -0.649 18.397 19.000 0.076 0.000 0.807 28 A HN 0.691 nan 8.150 nan 0.000 0.505 29 N N -1.120 117.628 118.700 0.079 0.000 2.377 29 N HA 0.430 5.171 4.740 0.000 0.000 0.259 29 N C 0.350 175.911 175.510 0.085 0.000 1.332 29 N CA 0.465 53.564 53.050 0.081 0.000 0.877 29 N CB 0.570 39.097 38.487 0.067 0.000 1.299 29 N HN 0.668 nan 8.380 nan 0.000 0.501 30 G N 0.045 108.895 108.800 0.084 0.000 2.631 30 G HA2 0.159 4.120 3.960 0.000 0.000 0.271 30 G HA3 0.159 4.120 3.960 0.000 0.000 0.271 30 G C 1.345 176.310 174.900 0.107 0.000 1.302 30 G CA -0.096 45.053 45.100 0.081 0.000 1.002 30 G HN 0.131 nan 8.290 nan 0.000 0.519 31 V N -1.812 118.165 119.914 0.105 0.000 2.759 31 V HA -0.038 4.083 4.120 0.000 0.000 0.256 31 V C 2.322 178.563 176.094 0.245 0.000 1.080 31 V CA 1.489 63.876 62.300 0.145 0.000 1.101 31 V CB -0.714 31.173 31.823 0.107 0.000 0.698 31 V HN 0.501 nan 8.190 nan 0.000 0.477 32 L N 0.163 121.476 121.223 0.151 0.000 2.416 32 L HA 0.250 4.590 4.340 0.000 0.000 0.216 32 L C 1.103 177.843 176.870 -0.217 0.000 1.098 32 L CA 0.533 55.400 54.840 0.045 0.000 0.840 32 L CB -0.330 41.685 42.059 -0.072 0.000 0.981 32 L HN 0.316 nan 8.230 nan 0.000 0.462 33 D N 1.312 121.714 120.400 0.003 0.000 2.429 33 D HA 0.142 4.783 4.640 0.000 0.000 0.253 33 D C -0.352 176.035 176.300 0.146 0.000 1.294 33 D CA 0.189 54.192 54.000 0.005 0.000 1.063 33 D CB -0.227 40.626 40.800 0.088 0.000 1.096 33 D HN 0.116 nan 8.370 nan 0.000 0.516 34 F N 0.513 120.523 119.950 0.100 0.000 3.090 34 F HA 0.606 5.133 4.527 0.000 0.000 0.324 34 F C -1.654 174.215 175.800 0.114 0.000 1.189 34 F CA -1.618 56.476 58.000 0.157 0.000 0.907 34 F CB 0.634 39.702 39.000 0.113 0.000 1.445 34 F HN -0.156 nan 8.300 nan 0.000 0.500 35 F N 2.142 122.311 119.950 0.364 0.000 2.480 35 F HA 0.632 5.159 4.527 0.000 0.000 0.329 35 F C -0.249 175.662 175.800 0.185 0.000 1.091 35 F CA -1.075 57.005 58.000 0.134 0.000 0.972 35 F CB 1.707 40.684 39.000 -0.037 0.000 1.150 35 F HN 0.166 nan 8.300 nan 0.000 0.467 36 I N 2.287 122.895 120.570 0.063 0.000 2.353 36 I HA 0.198 4.368 4.170 0.000 0.000 0.293 36 I C -0.686 175.367 176.117 -0.108 0.000 0.992 36 I CA -0.390 60.873 61.300 -0.061 0.000 1.268 36 I CB 1.253 39.061 38.000 -0.321 0.000 1.387 36 I HN 0.516 nan 8.210 nan 0.000 0.478 37 D N 6.103 126.507 120.400 0.006 0.000 2.476 37 D HA 0.321 4.961 4.640 0.000 0.000 0.251 37 D C -0.600 175.691 176.300 -0.016 0.000 1.291 37 D CA -0.514 53.544 54.000 0.097 0.000 0.939 37 D CB 0.902 41.830 40.800 0.213 0.000 1.221 37 D HN 0.352 nan 8.370 nan 0.000 0.567 38 R N 5.232 125.711 120.500 -0.034 0.000 2.575 38 R HA 0.250 4.591 4.340 0.000 0.000 0.281 38 R C -1.668 174.637 176.300 0.010 0.000 1.272 38 R CA -1.509 54.550 56.100 -0.069 0.000 1.417 38 R CB 1.177 31.344 30.300 -0.221 0.000 1.121 38 R HN 0.384 nan 8.270 nan 0.000 0.583 39 P HA -0.226 nan 4.420 nan 0.000 0.218 39 P C 0.793 178.104 177.300 0.020 0.000 1.154 39 P CA 1.502 64.601 63.100 -0.002 0.000 0.872 39 P CB 0.345 32.030 31.700 -0.026 0.000 0.790 40 L N -2.264 118.965 121.223 0.009 0.000 2.667 40 L HA 0.284 4.625 4.340 0.000 0.000 0.232 40 L C 1.518 178.413 176.870 0.041 0.000 1.138 40 L CA 0.254 55.105 54.840 0.019 0.000 0.921 40 L CB -0.584 41.474 42.059 -0.001 0.000 1.180 40 L HN 0.151 nan 8.230 nan 0.000 0.487 41 G N 1.209 110.052 108.800 0.071 0.000 2.562 41 G HA2 -0.285 3.675 3.960 0.000 0.000 0.250 41 G HA3 -0.285 3.675 3.960 0.000 0.000 0.250 41 G C -0.415 174.464 174.900 -0.034 0.000 1.269 41 G CA -0.148 45.033 45.100 0.134 0.000 0.919 41 G HN 0.108 nan 8.290 nan 0.000 0.574 42 M N -0.138 119.475 119.600 0.023 0.000 2.593 42 M HA 0.641 5.121 4.480 0.000 0.000 0.290 42 M C 1.364 177.711 176.300 0.079 0.000 1.244 42 M CA -0.213 55.087 55.300 -0.001 0.000 0.857 42 M CB 2.096 34.642 32.600 -0.090 0.000 1.738 42 M HN 1.052 nan 8.290 nan 0.000 0.461 43 K N 1.047 121.508 120.400 0.101 0.000 2.211 43 K HA 0.209 4.530 4.320 0.000 0.000 0.203 43 K C 0.739 177.357 176.600 0.029 0.000 1.050 43 K CA 1.621 57.942 56.287 0.056 0.000 0.945 43 K CB -0.718 31.814 32.500 0.053 0.000 0.732 43 K HN 0.903 nan 8.250 nan 0.000 0.451 44 G N -1.761 107.117 108.800 0.130 0.000 2.705 44 G HA2 0.545 4.506 3.960 0.000 0.000 0.299 44 G HA3 0.545 4.506 3.960 0.000 0.000 0.299 44 G C -0.872 174.040 174.900 0.020 0.000 1.315 44 G CA -0.700 44.390 45.100 -0.017 0.000 1.045 44 G HN 0.261 nan 8.290 nan 0.000 0.517 45 Y N -0.818 119.310 120.300 -0.288 0.000 2.335 45 Y HA 0.529 5.080 4.550 0.001 0.000 0.323 45 Y C 0.540 176.396 175.900 -0.073 0.000 1.224 45 Y CA -0.412 57.461 58.100 -0.378 0.000 1.241 45 Y CB 1.536 39.323 38.460 -1.122 0.000 1.235 45 Y HN 0.015 nan 8.280 nan 0.000 0.492 46 I N 3.946 124.728 120.570 0.353 0.000 2.498 46 I HA 0.328 4.498 4.170 0.000 0.000 0.290 46 I C -0.966 175.512 176.117 0.602 0.000 1.032 46 I CA -0.758 60.863 61.300 0.537 0.000 1.073 46 I CB 1.765 40.062 38.000 0.496 0.000 1.251 46 I HN 0.462 nan 8.210 nan 0.000 0.426 47 L N 6.228 127.865 121.223 0.691 0.000 2.349 47 L HA 0.457 4.797 4.340 0.000 0.000 0.278 47 L C -0.325 176.978 176.870 0.722 0.000 0.996 47 L CA -0.432 54.806 54.840 0.663 0.000 0.825 47 L CB 1.862 44.344 42.059 0.705 0.000 1.243 47 L HN 0.528 nan 8.230 nan 0.000 0.412 48 N N 4.274 123.297 118.700 0.539 0.000 2.372 48 N HA 0.405 5.146 4.740 0.000 0.000 0.285 48 N C -1.728 173.854 175.510 0.120 0.000 1.008 48 N CA -0.487 52.796 53.050 0.389 0.000 0.880 48 N CB 2.298 40.970 38.487 0.308 0.000 1.239 48 N HN 0.370 nan 8.380 nan 0.000 0.484 49 L N 2.815 123.958 121.223 -0.134 0.000 2.341 49 L HA 0.540 4.880 4.340 0.000 0.000 0.278 49 L C -0.476 176.359 176.870 -0.057 0.000 1.005 49 L CA -0.205 54.422 54.840 -0.355 0.000 0.818 49 L CB 1.681 43.076 42.059 -1.106 0.000 1.259 49 L HN 0.413 nan 8.230 nan 0.000 0.418 50 T N 6.533 121.113 114.554 0.044 0.000 2.744 50 T HA 0.356 4.707 4.350 0.000 0.000 0.291 50 T C 1.374 176.121 174.700 0.079 0.000 0.957 50 T CA -0.062 62.135 62.100 0.161 0.000 1.002 50 T CB 0.416 69.461 68.868 0.295 0.000 0.919 50 T HN 0.651 nan 8.240 nan 0.000 0.468 51 I N 0.371 120.990 120.570 0.083 0.000 3.526 51 I HA 0.507 4.677 4.170 0.000 0.000 0.294 51 I C 0.739 176.885 176.117 0.048 0.000 1.229 51 I CA -0.086 61.249 61.300 0.059 0.000 1.408 51 I CB 0.425 38.466 38.000 0.068 0.000 1.127 51 I HN 0.248 nan 8.210 nan 0.000 0.439 52 R N 0.847 121.393 120.500 0.077 0.000 2.566 52 R HA 0.537 4.877 4.340 0.000 0.000 0.271 52 R C -0.245 176.112 176.300 0.094 0.000 1.071 52 R CA 0.169 56.268 56.100 -0.002 0.000 0.915 52 R CB 2.048 32.216 30.300 -0.220 0.000 1.228 52 R HN 0.442 nan 8.270 nan 0.000 0.449 53 G N 1.764 110.599 108.800 0.058 0.000 2.584 53 G HA2 -0.249 3.711 3.960 0.000 0.000 0.229 53 G HA3 -0.249 3.711 3.960 0.000 0.000 0.229 53 G C -1.163 173.813 174.900 0.127 0.000 1.320 53 G CA -0.505 44.660 45.100 0.110 0.000 0.891 53 G HN 0.508 nan 8.290 nan 0.000 0.573 54 Q N -0.818 119.041 119.800 0.098 0.000 2.421 54 Q HA 0.620 4.961 4.340 0.000 0.000 0.280 54 Q C 0.047 175.818 176.000 -0.382 0.000 1.085 54 Q CA -0.458 55.278 55.803 -0.111 0.000 0.807 54 Q CB 2.322 30.897 28.738 -0.272 0.000 1.405 54 Q HN 1.269 nan 8.270 nan 0.000 0.419 55 G N -0.145 108.156 108.800 -0.832 0.000 2.714 55 G HA2 0.730 4.690 3.960 0.000 0.000 0.292 55 G HA3 0.730 4.690 3.960 0.000 0.000 0.292 55 G C -1.113 173.341 174.900 -0.744 0.000 1.308 55 G CA -0.735 43.477 45.100 -1.481 0.000 0.964 55 G HN 0.413 nan 8.290 nan 0.000 0.484 56 V N -1.155 118.405 119.914 -0.589 0.000 2.524 56 V HA 0.712 4.832 4.120 0.000 0.000 0.297 56 V C 0.038 176.126 176.094 -0.011 0.000 1.035 56 V CA -1.043 61.151 62.300 -0.177 0.000 0.867 56 V CB 0.643 32.498 31.823 0.054 0.000 1.004 56 V HN 1.166 nan 8.190 nan 0.000 0.426 57 V N 2.312 122.325 119.914 0.165 0.000 2.532 57 V HA 0.831 4.951 4.120 0.000 0.000 0.295 57 V C -0.375 176.008 176.094 0.481 0.000 1.041 57 V CA -0.540 62.014 62.300 0.423 0.000 0.926 57 V CB 1.595 33.781 31.823 0.606 0.000 0.992 57 V HN 1.034 nan 8.190 nan 0.000 0.457 58 K N 3.441 124.106 120.400 0.442 0.000 2.435 58 K HA 0.589 4.909 4.320 0.000 0.000 0.251 58 K C -1.259 175.379 176.600 0.064 0.000 0.954 58 K CA -0.839 55.590 56.287 0.238 0.000 0.820 58 K CB 2.190 34.866 32.500 0.295 0.000 1.292 58 K HN 0.714 nan 8.250 nan 0.000 0.436 59 N N 2.182 120.659 118.700 -0.372 0.000 2.572 59 N HA 0.026 4.766 4.740 0.000 0.000 0.287 59 N C -1.208 174.099 175.510 -0.338 0.000 1.136 59 N CA -0.151 52.670 53.050 -0.383 0.000 0.900 59 N CB 1.258 39.357 38.487 -0.647 0.000 1.484 59 N HN 0.761 nan 8.380 nan 0.000 0.526 60 Q N 2.143 121.834 119.800 -0.182 0.000 2.443 60 Q HA -0.235 4.106 4.340 0.000 0.000 0.337 60 Q C 0.856 176.780 176.000 -0.125 0.000 1.401 60 Q CA 1.187 56.909 55.803 -0.136 0.000 0.943 60 Q CB -1.648 27.026 28.738 -0.105 0.000 1.177 60 Q HN 1.083 nan 8.270 nan 0.000 0.394 61 G N -0.454 108.279 108.800 -0.111 0.000 2.253 61 G HA2 -0.355 3.605 3.960 0.000 0.000 0.251 61 G HA3 -0.355 3.605 3.960 0.000 0.000 0.251 61 G C 0.122 174.976 174.900 -0.076 0.000 0.998 61 G CA 0.283 45.337 45.100 -0.077 0.000 0.621 61 G HN 0.385 nan 8.290 nan 0.000 0.524 62 R N 1.037 121.445 120.500 -0.153 0.000 2.349 62 R HA 0.587 4.927 4.340 0.000 0.000 0.299 62 R C -0.440 175.802 176.300 -0.097 0.000 1.027 62 R CA -0.238 55.776 56.100 -0.143 0.000 0.958 62 R CB 1.058 31.202 30.300 -0.260 0.000 1.047 62 R HN 0.408 nan 8.270 nan 0.000 0.468 63 E N 2.305 122.559 120.200 0.091 0.000 2.210 63 E HA 0.278 4.628 4.350 0.000 0.000 0.266 63 E C -1.562 175.255 176.600 0.361 0.000 0.883 63 E CA -0.655 55.867 56.400 0.203 0.000 0.761 63 E CB 1.966 31.741 29.700 0.126 0.000 1.156 63 E HN 0.294 nan 8.360 nan 0.000 0.412 64 F N 3.030 123.142 119.950 0.270 0.000 2.518 64 F HA 0.378 4.905 4.527 0.001 0.000 0.323 64 F C -1.264 174.568 175.800 0.053 0.000 1.129 64 F CA -0.919 57.178 58.000 0.162 0.000 0.920 64 F CB 1.103 40.204 39.000 0.167 0.000 1.160 64 F HN 0.161 nan 8.300 nan 0.000 0.440 65 V N 5.590 125.046 119.914 -0.763 0.000 2.432 65 V HA 0.254 4.374 4.120 0.000 0.000 0.275 65 V C -0.088 175.334 176.094 -1.120 0.000 1.043 65 V CA -0.747 61.115 62.300 -0.729 0.000 0.925 65 V CB 0.703 32.202 31.823 -0.541 0.000 0.985 65 V HN 0.991 nan 8.190 nan 0.000 0.466 66 C N 3.788 122.655 119.300 -0.721 0.000 2.295 66 C HA 0.969 5.429 4.460 0.000 0.000 0.331 66 C C 0.420 175.259 174.990 -0.252 0.000 1.280 66 C CA -0.787 57.961 59.018 -0.450 0.000 1.746 66 C CB 0.105 27.781 27.740 -0.106 0.000 2.328 66 C HN 1.077 nan 8.230 nan 0.000 0.521 67 R N 2.478 122.873 120.500 -0.175 0.000 2.782 67 R HA 0.916 5.256 4.340 0.000 0.000 0.258 67 R C -3.126 173.168 176.300 -0.009 0.000 1.055 67 R CA -1.851 54.190 56.100 -0.099 0.000 1.065 67 R CB -0.892 29.331 30.300 -0.129 0.000 1.172 67 R HN 0.689 nan 8.270 nan 0.000 0.510 68 P HA 0.135 nan 4.420 nan 0.000 0.262 68 P C 0.772 178.068 177.300 -0.007 0.000 1.182 68 P CA 2.221 65.335 63.100 0.023 0.000 0.761 68 P CB 0.912 32.619 31.700 0.012 0.000 0.795 69 G N 2.011 110.805 108.800 -0.010 0.000 2.213 69 G HA2 -0.176 3.784 3.960 0.000 0.000 0.236 69 G HA3 -0.176 3.784 3.960 0.000 0.000 0.236 69 G C -0.166 174.693 174.900 -0.068 0.000 0.991 69 G CA -0.382 44.693 45.100 -0.040 0.000 0.629 69 G HN 0.498 nan 8.290 nan 0.000 0.517 70 D N 0.773 121.161 120.400 -0.020 0.000 2.312 70 D HA 0.534 5.175 4.640 0.000 0.000 0.252 70 D C 0.542 176.885 176.300 0.071 0.000 1.150 70 D CA 0.188 54.204 54.000 0.026 0.000 0.870 70 D CB 1.112 41.970 40.800 0.096 0.000 1.153 70 D HN 0.345 nan 8.370 nan 0.000 0.457 71 I N 3.103 123.743 120.570 0.117 0.000 2.339 71 I HA 0.185 4.355 4.170 0.000 0.000 0.290 71 I C -0.574 175.780 176.117 0.395 0.000 0.994 71 I CA -0.797 60.646 61.300 0.238 0.000 1.191 71 I CB 1.116 39.331 38.000 0.359 0.000 1.343 71 I HN -0.010 nan 8.210 nan 0.000 0.458 72 L N 6.901 128.317 121.223 0.321 0.000 2.331 72 L HA 0.549 4.890 4.340 0.000 0.000 0.275 72 L C -0.655 176.260 176.870 0.074 0.000 1.022 72 L CA -0.609 54.342 54.840 0.186 0.000 0.812 72 L CB 1.657 43.785 42.059 0.115 0.000 1.257 72 L HN 0.379 nan 8.230 nan 0.000 0.435 73 L N 2.634 123.717 121.223 -0.234 0.000 2.356 73 L HA 0.622 4.962 4.340 0.000 0.000 0.277 73 L C -1.532 175.075 176.870 -0.438 0.000 0.996 73 L CA 0.046 54.697 54.840 -0.314 0.000 0.822 73 L CB 1.083 42.694 42.059 -0.745 0.000 1.256 73 L HN 0.297 nan 8.230 nan 0.000 0.413 74 F N 6.408 126.342 119.950 -0.026 0.000 2.366 74 F HA 0.574 5.101 4.527 0.000 0.000 0.366 74 F C -2.104 173.622 175.800 -0.125 0.000 1.096 74 F CA -1.939 56.000 58.000 -0.102 0.000 1.060 74 F CB 1.114 39.961 39.000 -0.254 0.000 1.282 74 F HN 0.401 nan 8.300 nan 0.000 0.450 75 P HA 0.186 nan 4.420 nan 0.000 0.274 75 P C -2.613 174.462 177.300 -0.376 0.000 1.256 75 P CA -1.446 61.376 63.100 -0.464 0.000 0.795 75 P CB 0.191 31.741 31.700 -0.250 0.000 1.038 76 P HA 0.058 nan 4.420 nan 0.000 0.264 76 P C 0.936 178.179 177.300 -0.095 0.000 1.193 76 P CA 1.481 64.431 63.100 -0.250 0.000 0.763 76 P CB -0.104 31.433 31.700 -0.272 0.000 0.810 77 G N 1.904 110.707 108.800 0.005 0.000 2.284 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.230 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.230 77 G C 0.378 175.325 174.900 0.079 0.000 1.021 77 G CA -0.037 45.083 45.100 0.033 0.000 0.619 77 G HN 0.601 nan 8.290 nan 0.000 0.510 78 E N 1.145 121.400 120.200 0.091 0.000 2.415 78 E HA 0.440 4.790 4.350 0.000 0.000 0.262 78 E C 0.963 177.694 176.600 0.218 0.000 1.038 78 E CA -0.264 56.217 56.400 0.134 0.000 0.921 78 E CB 0.141 29.915 29.700 0.124 0.000 0.950 78 E HN 0.420 nan 8.360 nan 0.000 0.438 79 I N 4.452 125.151 120.570 0.215 0.000 2.634 79 I HA 0.061 4.231 4.170 0.000 0.000 0.284 79 I C 0.418 176.713 176.117 0.298 0.000 1.124 79 I CA 0.129 61.574 61.300 0.240 0.000 1.417 79 I CB 0.409 38.509 38.000 0.167 0.000 1.396 79 I HN 0.414 nan 8.210 nan 0.000 0.571 80 H N 4.887 124.027 119.070 0.117 0.000 2.489 80 H HA 0.400 4.956 4.556 0.000 0.000 0.343 80 H C -1.181 174.138 175.328 -0.016 0.000 1.086 80 H CA -0.700 55.360 56.048 0.021 0.000 1.198 80 H CB 1.720 31.346 29.762 -0.226 0.000 1.490 80 H HN 0.538 nan 8.280 nan 0.000 0.504 81 H N 3.492 122.557 119.070 -0.010 0.000 3.288 81 H HA 0.191 4.748 4.556 0.001 0.000 0.337 81 H C -1.879 173.555 175.328 0.177 0.000 1.363 81 H CA -0.523 55.517 56.048 -0.014 0.000 1.641 81 H CB 0.007 29.830 29.762 0.103 0.000 2.077 81 H HN 0.600 nan 8.280 nan 0.000 0.522 82 Y N 1.621 121.918 120.300 -0.005 0.000 2.670 82 Y HA 0.880 5.430 4.550 0.000 0.000 0.334 82 Y C -0.147 175.403 175.900 -0.583 0.000 1.185 82 Y CA -0.801 57.221 58.100 -0.131 0.000 1.053 82 Y CB 0.923 39.377 38.460 -0.011 0.000 1.298 82 Y HN 0.704 nan 8.280 nan 0.000 0.459 83 G N 0.162 108.420 108.800 -0.905 0.000 2.428 83 G HA2 0.395 4.355 3.960 0.000 0.000 0.304 83 G HA3 0.395 4.355 3.960 0.000 0.000 0.304 83 G C -2.029 172.273 174.900 -0.996 0.000 1.303 83 G CA -1.514 42.756 45.100 -1.383 0.000 0.825 83 G HN 0.789 nan 8.290 nan 0.000 0.484 84 R N -0.143 120.071 120.500 -0.476 0.000 2.537 84 R HA 0.213 4.554 4.340 0.000 0.000 0.280 84 R C -0.128 176.098 176.300 -0.123 0.000 1.058 84 R CA -0.428 55.578 56.100 -0.158 0.000 1.057 84 R CB 0.081 30.430 30.300 0.080 0.000 0.973 84 R HN 0.680 nan 8.270 nan 0.000 0.438 85 H N 6.375 125.305 119.070 -0.234 0.000 3.091 85 H HA 0.080 4.636 4.556 0.000 0.000 0.289 85 H C -1.825 173.490 175.328 -0.022 0.000 0.995 85 H CA -1.542 54.424 56.048 -0.136 0.000 1.461 85 H CB 1.201 30.863 29.762 -0.166 0.000 1.510 85 H HN 0.492 nan 8.280 nan 0.000 0.546 86 P HA -0.124 nan 4.420 nan 0.000 0.223 86 P C 0.403 177.567 177.300 -0.226 0.000 1.140 86 P CA 1.976 64.963 63.100 -0.189 0.000 0.783 86 P CB 0.202 31.807 31.700 -0.159 0.000 0.759 87 E N -1.434 118.517 120.200 -0.414 0.000 2.585 87 E HA 0.598 4.948 4.350 0.000 0.000 0.206 87 E C 0.358 176.991 176.600 0.055 0.000 1.007 87 E CA 0.013 56.323 56.400 -0.151 0.000 1.028 87 E CB 0.003 29.618 29.700 -0.141 0.000 1.087 87 E HN 0.285 nan 8.360 nan 0.000 0.455 88 A N -0.918 121.948 122.820 0.077 0.000 2.435 88 A HA 0.742 5.062 4.320 0.000 0.000 0.304 88 A C 1.532 179.170 177.584 0.090 0.000 1.064 88 A CA 0.209 52.315 52.037 0.115 0.000 0.727 88 A CB 1.182 20.280 19.000 0.164 0.000 1.284 88 A HN 0.668 nan 8.150 nan 0.000 0.415 89 R N 0.891 121.437 120.500 0.077 0.000 2.083 89 R HA 0.032 4.372 4.340 0.000 0.000 0.237 89 R C 0.793 177.165 176.300 0.120 0.000 1.137 89 R CA 2.371 58.517 56.100 0.077 0.000 0.951 89 R CB -0.894 29.437 30.300 0.052 0.000 0.851 89 R HN 1.099 nan 8.270 nan 0.000 0.434 90 E N -3.750 116.539 120.200 0.149 0.000 2.460 90 E HA 0.330 4.681 4.350 0.000 0.000 0.277 90 E C -1.671 175.148 176.600 0.365 0.000 1.010 90 E CA -1.102 55.454 56.400 0.259 0.000 0.838 90 E CB 0.430 30.323 29.700 0.322 0.000 1.448 90 E HN 0.304 nan 8.360 nan 0.000 0.462 91 W N 1.775 123.219 121.300 0.239 0.000 2.409 91 W HA 0.425 5.085 4.660 0.000 0.000 0.285 91 W C -2.115 174.633 176.519 0.382 0.000 1.030 91 W CA -1.036 56.445 57.345 0.227 0.000 1.330 91 W CB 0.148 29.676 29.460 0.114 0.000 1.236 91 W HN 0.323 nan 8.180 nan 0.000 0.341 92 Y N 6.352 126.648 120.300 -0.006 0.000 2.452 92 Y HA 0.274 4.825 4.550 0.000 0.000 0.348 92 Y C 0.934 176.683 175.900 -0.253 0.000 0.985 92 Y CA -0.351 57.654 58.100 -0.158 0.000 1.214 92 Y CB 0.193 38.618 38.460 -0.058 0.000 1.136 92 Y HN 0.344 nan 8.280 nan 0.000 0.523 93 H N 1.834 120.668 119.070 -0.393 0.000 2.717 93 H HA 0.541 5.097 4.556 0.001 0.000 0.366 93 H C -1.352 173.914 175.328 -0.104 0.000 1.132 93 H CA -1.176 54.663 56.048 -0.348 0.000 1.180 93 H CB 1.418 30.733 29.762 -0.745 0.000 1.678 93 H HN 0.575 nan 8.280 nan 0.000 0.537 94 Q N 2.402 122.235 119.800 0.055 0.000 2.235 94 Q HA 0.328 4.668 4.340 0.000 0.000 0.256 94 Q C -0.592 175.667 176.000 0.433 0.000 0.951 94 Q CA -0.819 55.073 55.803 0.148 0.000 0.890 94 Q CB 2.348 31.234 28.738 0.247 0.000 1.279 94 Q HN 0.726 nan 8.270 nan 0.000 0.444 95 W N 0.479 121.967 121.300 0.313 0.000 3.031 95 W HA 0.730 5.390 4.660 0.001 0.000 0.337 95 W C -1.748 174.962 176.519 0.319 0.000 1.187 95 W CA -1.163 56.407 57.345 0.374 0.000 1.166 95 W CB 0.574 30.175 29.460 0.235 0.000 1.437 95 W HN 0.463 nan 8.180 nan 0.000 0.551 96 V N 2.973 123.263 119.914 0.626 0.000 2.612 96 V HA 0.487 4.608 4.120 0.000 0.000 0.301 96 V C -2.265 174.321 176.094 0.820 0.000 1.059 96 V CA -0.575 61.992 62.300 0.444 0.000 0.886 96 V CB 1.858 33.745 31.823 0.107 0.000 1.007 96 V HN 0.557 nan 8.190 nan 0.000 0.426 97 Y N 9.156 129.845 120.300 0.649 0.000 2.331 97 Y HA 0.826 5.376 4.550 0.000 0.000 0.338 97 Y C -0.803 175.405 175.900 0.514 0.000 0.976 97 Y CA -1.914 56.502 58.100 0.526 0.000 1.137 97 Y CB 1.319 40.046 38.460 0.445 0.000 1.172 97 Y HN 0.770 nan 8.280 nan 0.000 0.478 98 F N 2.928 122.941 119.950 0.105 0.000 2.664 98 F HA 0.749 5.277 4.527 0.001 0.000 0.317 98 F C -1.402 174.404 175.800 0.011 0.000 1.108 98 F CA -1.738 56.276 58.000 0.024 0.000 0.957 98 F CB 1.377 40.480 39.000 0.171 0.000 1.365 98 F HN 0.224 nan 8.300 nan 0.000 0.475 99 R N 2.046 122.661 120.500 0.192 0.000 2.295 99 R HA 0.450 4.790 4.340 0.000 0.000 0.324 99 R C -2.667 173.756 176.300 0.204 0.000 0.968 99 R CA -1.931 54.240 56.100 0.119 0.000 0.837 99 R CB 1.520 31.880 30.300 0.100 0.000 1.133 99 R HN 0.454 nan 8.270 nan 0.000 0.450 100 P HA 0.049 nan 4.420 nan 0.000 0.271 100 P C -0.584 176.542 177.300 -0.289 0.000 1.226 100 P CA -0.032 63.089 63.100 0.035 0.000 0.765 100 P CB 0.829 32.481 31.700 -0.080 0.000 0.835 101 R N 2.066 122.045 120.500 -0.869 0.000 2.784 101 R HA 0.157 4.498 4.340 0.000 0.000 0.266 101 R C 1.755 177.747 176.300 -0.515 0.000 1.044 101 R CA 0.104 55.657 56.100 -0.911 0.000 1.151 101 R CB 0.227 29.512 30.300 -1.692 0.000 1.037 101 R HN 0.531 nan 8.270 nan 0.000 0.478 102 A N 2.534 125.219 122.820 -0.224 0.000 1.859 102 A HA -0.241 4.079 4.320 0.000 0.000 0.217 102 A C 1.637 179.183 177.584 -0.062 0.000 1.198 102 A CA 1.895 53.884 52.037 -0.081 0.000 0.629 102 A CB -0.903 18.090 19.000 -0.012 0.000 0.830 102 A HN 0.852 nan 8.150 nan 0.000 0.446 103 Y N -3.345 116.806 120.300 -0.247 0.000 2.584 103 Y HA 0.106 4.656 4.550 0.000 0.000 0.317 103 Y C 1.158 176.799 175.900 -0.432 0.000 1.208 103 Y CA -1.026 56.910 58.100 -0.273 0.000 1.299 103 Y CB -0.798 37.550 38.460 -0.186 0.000 1.047 103 Y HN 0.397 nan 8.280 nan 0.000 0.506 104 W N 0.045 120.883 121.300 -0.771 0.000 2.996 104 W HA 0.129 4.789 4.660 0.000 0.000 0.270 104 W C 2.695 178.907 176.519 -0.512 0.000 1.280 104 W CA 0.660 57.538 57.345 -0.779 0.000 1.549 104 W CB -1.345 27.869 29.460 -0.409 0.000 1.079 104 W HN 0.511 nan 8.180 nan 0.000 0.629 105 H N 0.597 119.575 119.070 -0.153 0.000 2.325 105 H HA -0.263 4.293 4.556 0.000 0.000 0.293 105 H C 1.708 176.978 175.328 -0.097 0.000 1.106 105 H CA 2.517 58.515 56.048 -0.083 0.000 1.247 105 H CB -0.955 28.774 29.762 -0.055 0.000 1.359 105 H HN 0.318 nan 8.280 nan 0.000 0.488 106 E N -0.764 119.290 120.200 -0.243 0.000 2.070 106 E HA -0.167 4.183 4.350 0.000 0.000 0.197 106 E C 1.814 178.438 176.600 0.039 0.000 1.004 106 E CA 1.080 57.381 56.400 -0.165 0.000 0.805 106 E CB -0.154 29.363 29.700 -0.304 0.000 0.744 106 E HN 0.999 nan 8.360 nan 0.000 0.451 107 W N 0.169 121.504 121.300 0.057 0.000 3.292 107 W HA 0.178 4.838 4.660 0.001 0.000 0.263 107 W C 0.920 177.541 176.519 0.170 0.000 1.318 107 W CA 0.193 57.569 57.345 0.052 0.000 1.663 107 W CB -0.402 29.024 29.460 -0.056 0.000 1.114 107 W HN 0.055 nan 8.180 nan 0.000 0.706 108 L N 0.897 122.280 121.223 0.267 0.000 3.014 108 L HA 0.184 4.524 4.340 0.000 0.000 0.263 108 L C 0.985 177.944 176.870 0.148 0.000 1.207 108 L CA 0.035 54.951 54.840 0.127 0.000 1.017 108 L CB -0.257 41.781 42.059 -0.036 0.000 1.360 108 L HN -0.223 nan 8.230 nan 0.000 0.560 109 N N 0.678 119.541 118.700 0.271 0.000 3.322 109 N HA 0.028 4.768 4.740 0.000 0.000 0.290 109 N C -0.825 174.850 175.510 0.274 0.000 1.297 109 N CA -0.352 52.816 53.050 0.197 0.000 1.167 109 N CB 0.185 38.747 38.487 0.126 0.000 1.434 109 N HN 0.028 nan 8.380 nan 0.000 0.526 110 W N 1.320 122.568 121.300 -0.087 0.000 2.129 110 W HA 0.381 5.041 4.660 0.000 0.000 0.349 110 W C -1.685 174.669 176.519 -0.275 0.000 1.279 110 W CA -1.913 55.309 57.345 -0.205 0.000 1.306 110 W CB -0.926 28.402 29.460 -0.221 0.000 1.140 110 W HN 0.289 nan 8.180 nan 0.000 0.613 111 P HA 0.181 nan 4.420 nan 0.000 0.275 111 P C -0.684 176.418 177.300 -0.330 0.000 1.228 111 P CA -0.158 62.724 63.100 -0.364 0.000 0.786 111 P CB 0.738 32.049 31.700 -0.649 0.000 0.927 112 S N 1.337 117.054 115.700 0.029 0.000 2.616 112 S HA 0.315 4.786 4.470 0.000 0.000 0.277 112 S C 1.393 176.112 174.600 0.198 0.000 1.234 112 S CA -0.640 57.617 58.200 0.096 0.000 1.028 112 S CB 0.584 63.806 63.200 0.038 0.000 0.988 112 S HN 0.450 nan 8.310 nan 0.000 0.522 113 I N -1.182 119.269 120.570 -0.198 0.000 3.783 113 I HA 0.403 4.573 4.170 0.000 0.000 0.310 113 I C -0.508 175.309 176.117 -0.501 0.000 1.274 113 I CA -0.082 60.824 61.300 -0.656 0.000 1.294 113 I CB -0.146 37.044 38.000 -1.350 0.000 1.051 113 I HN 0.536 nan 8.210 nan 0.000 0.435 114 F N -1.343 118.593 119.950 -0.023 0.000 2.885 114 F HA 0.655 5.182 4.527 0.000 0.000 0.331 114 F C 0.049 175.858 175.800 0.016 0.000 1.135 114 F CA -1.418 56.584 58.000 0.004 0.000 0.911 114 F CB -0.453 38.554 39.000 0.013 0.000 1.316 114 F HN 0.146 nan 8.300 nan 0.000 0.454 115 A N 1.250 124.269 122.820 0.332 0.000 5.308 115 A HA -0.350 3.970 4.320 0.000 0.000 0.321 115 A C 0.753 178.418 177.584 0.135 0.000 1.849 115 A CA 1.755 53.922 52.037 0.216 0.000 0.713 115 A CB -1.923 17.237 19.000 0.266 0.000 1.360 115 A HN 1.662 nan 8.150 nan 0.000 0.384 116 N N -0.589 118.176 118.700 0.109 0.000 2.497 116 N HA 0.282 5.023 4.740 0.000 0.000 0.284 116 N C -0.843 174.649 175.510 -0.031 0.000 1.459 116 N CA 0.566 53.638 53.050 0.037 0.000 0.899 116 N CB 0.309 38.816 38.487 0.034 0.000 1.316 116 N HN 0.628 nan 8.380 nan 0.000 0.500 117 T N 0.250 114.757 114.554 -0.079 0.000 2.811 117 T HA 0.288 4.638 4.350 0.000 0.000 0.309 117 T C 0.764 175.296 174.700 -0.280 0.000 1.005 117 T CA -0.500 61.428 62.100 -0.287 0.000 0.955 117 T CB 1.092 69.751 68.868 -0.348 0.000 0.970 117 T HN 0.240 nan 8.240 nan 0.000 0.496 118 G N 2.517 111.186 108.800 -0.217 0.000 2.594 118 G HA2 0.522 4.483 3.960 0.000 0.000 0.243 118 G HA3 0.522 4.483 3.960 0.000 0.000 0.243 118 G C -0.568 174.401 174.900 0.114 0.000 1.229 118 G CA -0.453 44.624 45.100 -0.038 0.000 0.843 118 G HN 0.673 nan 8.290 nan 0.000 0.578 119 F N -1.253 118.832 119.950 0.226 0.000 2.631 119 F HA 0.799 5.326 4.527 0.000 0.000 0.308 119 F C -1.672 174.252 175.800 0.206 0.000 1.097 119 F CA -2.434 55.662 58.000 0.160 0.000 0.952 119 F CB 2.100 40.999 39.000 -0.169 0.000 1.307 119 F HN 0.465 nan 8.300 nan 0.000 0.450 120 F N 3.235 123.258 119.950 0.121 0.000 2.839 120 F HA 0.467 4.995 4.527 0.000 0.000 0.344 120 F C -1.539 174.207 175.800 -0.091 0.000 1.242 120 F CA -0.848 57.017 58.000 -0.227 0.000 1.091 120 F CB 1.392 39.911 39.000 -0.802 0.000 1.374 120 F HN 0.862 nan 8.300 nan 0.000 0.553 121 R N 7.486 127.608 120.500 -0.630 0.000 2.320 121 R HA 0.584 4.924 4.340 0.000 0.000 0.319 121 R C -2.844 172.916 176.300 -0.900 0.000 0.969 121 R CA -1.683 54.059 56.100 -0.596 0.000 0.857 121 R CB 1.233 31.398 30.300 -0.224 0.000 1.160 121 R HN 0.343 nan 8.270 nan 0.000 0.491 122 P HA 0.018 nan 4.420 nan 0.000 0.272 122 P C -0.888 176.197 177.300 -0.358 0.000 1.230 122 P CA -0.207 62.413 63.100 -0.801 0.000 0.788 122 P CB 0.605 31.963 31.700 -0.569 0.000 0.949 123 D N 0.273 120.518 120.400 -0.260 0.000 2.371 123 D HA 0.056 4.696 4.640 0.000 0.000 0.242 123 D C 1.418 177.677 176.300 -0.068 0.000 1.218 123 D CA -0.219 53.676 54.000 -0.174 0.000 0.945 123 D CB 0.139 40.814 40.800 -0.209 0.000 1.137 123 D HN 0.443 nan 8.370 nan 0.000 0.464 124 E N 0.395 120.572 120.200 -0.039 0.000 2.130 124 E HA -0.148 4.202 4.350 0.000 0.000 0.196 124 E C 2.035 178.683 176.600 0.081 0.000 0.998 124 E CA 2.030 58.438 56.400 0.013 0.000 0.806 124 E CB -0.910 28.791 29.700 0.001 0.000 0.738 124 E HN 0.653 nan 8.360 nan 0.000 0.459 125 A N -0.522 122.360 122.820 0.103 0.000 2.172 125 A HA 0.021 4.342 4.320 0.000 0.000 0.216 125 A C 1.894 179.732 177.584 0.423 0.000 1.154 125 A CA 1.674 53.839 52.037 0.213 0.000 0.701 125 A CB -0.333 18.790 19.000 0.204 0.000 0.789 125 A HN 0.599 nan 8.150 nan 0.000 0.465 126 H N -2.619 116.530 119.070 0.133 0.000 2.788 126 H HA 0.163 4.719 4.556 0.000 0.000 0.262 126 H C 1.863 177.377 175.328 0.310 0.000 0.968 126 H CA 0.768 56.976 56.048 0.267 0.000 1.218 126 H CB -0.197 29.788 29.762 0.373 0.000 1.443 126 H HN 0.506 nan 8.280 nan 0.000 0.478 127 Q N 1.003 120.971 119.800 0.281 0.000 2.096 127 Q HA -0.119 4.221 4.340 0.000 0.000 0.208 127 Q C -0.851 175.265 176.000 0.192 0.000 0.993 127 Q CA 2.360 58.269 55.803 0.176 0.000 0.862 127 Q CB -0.665 28.111 28.738 0.065 0.000 0.915 127 Q HN 0.355 nan 8.270 nan 0.000 0.416 128 P HA -0.203 nan 4.420 nan 0.000 0.213 128 P C 0.757 178.163 177.300 0.177 0.000 1.170 128 P CA 1.735 64.916 63.100 0.136 0.000 0.898 128 P CB -0.237 31.524 31.700 0.102 0.000 0.787 129 H N -0.644 118.449 119.070 0.038 0.000 2.265 129 H HA -0.165 4.391 4.556 0.001 0.000 0.295 129 H C 1.820 177.119 175.328 -0.048 0.000 1.084 129 H CA 1.740 57.748 56.048 -0.065 0.000 1.261 129 H CB -1.367 28.274 29.762 -0.201 0.000 1.360 129 H HN 0.006 nan 8.280 nan 0.000 0.487 130 F N 0.594 120.506 119.950 -0.063 0.000 2.161 130 F HA -0.199 4.328 4.527 0.001 0.000 0.300 130 F C 3.012 178.871 175.800 0.099 0.000 1.089 130 F CA 1.633 59.596 58.000 -0.061 0.000 1.282 130 F CB -0.519 38.499 39.000 0.030 0.000 1.010 130 F HN 0.154 nan 8.300 nan 0.000 0.485 131 S N -0.729 115.130 115.700 0.265 0.000 2.368 131 S HA -0.223 4.247 4.470 0.000 0.000 0.224 131 S C 1.683 176.407 174.600 0.206 0.000 1.029 131 S CA 1.493 59.816 58.200 0.204 0.000 0.988 131 S CB -0.446 62.833 63.200 0.132 0.000 0.838 131 S HN 0.419 nan 8.310 nan 0.000 0.462 132 D N 1.235 121.738 120.400 0.171 0.000 2.117 132 D HA -0.027 4.613 4.640 0.000 0.000 0.198 132 D C 1.886 178.272 176.300 0.143 0.000 0.982 132 D CA 0.641 54.723 54.000 0.138 0.000 0.828 132 D CB -0.220 40.645 40.800 0.108 0.000 0.967 132 D HN 0.207 nan 8.370 nan 0.000 0.464 133 L N -0.545 120.772 121.223 0.157 0.000 2.046 133 L HA -0.156 4.184 4.340 0.000 0.000 0.208 133 L C 2.049 178.991 176.870 0.119 0.000 1.077 133 L CA 1.096 55.999 54.840 0.106 0.000 0.747 133 L CB -0.349 41.729 42.059 0.032 0.000 0.896 133 L HN 0.144 nan 8.230 nan 0.000 0.432 134 F N 0.370 120.363 119.950 0.072 0.000 2.171 134 F HA -0.126 4.401 4.527 0.000 0.000 0.300 134 F C 2.221 178.048 175.800 0.046 0.000 1.090 134 F CA 1.538 59.585 58.000 0.079 0.000 1.293 134 F CB -0.470 38.607 39.000 0.127 0.000 1.013 134 F HN 0.064 nan 8.300 nan 0.000 0.486 135 G N -0.833 108.120 108.800 0.255 0.000 2.418 135 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 135 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 135 G C 1.472 176.398 174.900 0.044 0.000 1.158 135 G CA 0.648 45.836 45.100 0.146 0.000 0.771 135 G HN 0.404 nan 8.290 nan 0.000 0.545 136 Q N -0.263 119.555 119.800 0.030 0.000 2.181 136 Q HA -0.017 4.323 4.340 0.000 0.000 0.205 136 Q C 2.550 178.523 176.000 -0.045 0.000 0.980 136 Q CA 0.887 56.688 55.803 -0.003 0.000 0.862 136 Q CB -0.189 28.549 28.738 0.000 0.000 0.905 136 Q HN 0.546 nan 8.270 nan 0.000 0.429 137 I N 0.359 120.868 120.570 -0.101 0.000 2.252 137 I HA -0.255 3.915 4.170 0.000 0.000 0.245 137 I C 1.980 178.008 176.117 -0.149 0.000 1.102 137 I CA 0.661 61.861 61.300 -0.167 0.000 1.385 137 I CB -0.286 37.507 38.000 -0.344 0.000 1.064 137 I HN 0.224 nan 8.210 nan 0.000 0.414 138 I N 1.069 121.550 120.570 -0.147 0.000 2.163 138 I HA -0.297 3.873 4.170 0.000 0.000 0.243 138 I C 2.110 178.179 176.117 -0.079 0.000 1.085 138 I CA 1.898 63.121 61.300 -0.128 0.000 1.347 138 I CB -1.748 36.209 38.000 -0.073 0.000 1.044 138 I HN 0.366 nan 8.210 nan 0.000 0.408 139 N N 0.797 119.471 118.700 -0.043 0.000 2.084 139 N HA -0.133 4.607 4.740 0.000 0.000 0.190 139 N C 1.935 177.437 175.510 -0.014 0.000 1.030 139 N CA 1.383 54.420 53.050 -0.021 0.000 0.849 139 N CB -0.126 38.357 38.487 -0.006 0.000 1.012 139 N HN 0.366 nan 8.380 nan 0.000 0.423 140 A N 0.681 123.492 122.820 -0.015 0.000 1.930 140 A HA 0.029 4.349 4.320 0.000 0.000 0.217 140 A C 2.291 179.881 177.584 0.009 0.000 1.175 140 A CA 1.557 53.597 52.037 0.005 0.000 0.627 140 A CB -0.968 18.036 19.000 0.007 0.000 0.815 140 A HN 0.398 nan 8.150 nan 0.000 0.443 141 G N -1.272 107.520 108.800 -0.014 0.000 2.509 141 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 141 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 141 G C 1.424 176.334 174.900 0.017 0.000 1.124 141 G CA 0.829 45.931 45.100 0.002 0.000 0.776 141 G HN 0.618 nan 8.290 nan 0.000 0.547 142 Q N -0.248 119.551 119.800 -0.003 0.000 2.247 142 Q HA 0.195 4.535 4.340 0.000 0.000 0.211 142 Q C 1.435 177.440 176.000 0.009 0.000 0.861 142 Q CA -0.253 55.552 55.803 0.004 0.000 0.949 142 Q CB 0.981 29.707 28.738 -0.019 0.000 1.115 142 Q HN 0.354 nan 8.270 nan 0.000 0.507 143 G N 1.347 110.155 108.800 0.015 0.000 2.614 143 G HA2 -0.043 3.917 3.960 0.000 0.000 0.239 143 G HA3 -0.043 3.917 3.960 0.000 0.000 0.239 143 G C 0.448 175.361 174.900 0.021 0.000 1.240 143 G CA -0.181 44.930 45.100 0.018 0.000 0.842 143 G HN 0.326 nan 8.290 nan 0.000 0.584 144 E N 0.698 120.906 120.200 0.015 0.000 2.307 144 E HA 0.161 4.512 4.350 0.000 0.000 0.195 144 E C 1.518 178.116 176.600 -0.003 0.000 0.975 144 E CA 0.035 56.440 56.400 0.008 0.000 0.878 144 E CB -0.102 29.598 29.700 0.000 0.000 0.845 144 E HN 0.532 nan 8.360 nan 0.000 0.488 145 G N 2.022 110.825 108.800 0.005 0.000 2.464 145 G HA2 -0.201 3.759 3.960 0.000 0.000 0.231 145 G HA3 -0.201 3.759 3.960 0.000 0.000 0.231 145 G C 0.538 175.406 174.900 -0.053 0.000 1.267 145 G CA 0.047 45.144 45.100 -0.005 0.000 0.863 145 G HN 0.172 nan 8.290 nan 0.000 0.559 146 R N 1.029 121.434 120.500 -0.158 0.000 2.185 146 R HA -0.179 4.161 4.340 0.000 0.000 0.247 146 R C 0.877 176.916 176.300 -0.436 0.000 1.159 146 R CA 1.682 57.569 56.100 -0.355 0.000 0.988 146 R CB -0.180 29.770 30.300 -0.584 0.000 0.871 146 R HN 0.719 nan 8.270 nan 0.000 0.458 147 Y N -0.742 119.572 120.300 0.023 0.000 2.458 147 Y HA 0.256 4.806 4.550 0.000 0.000 0.256 147 Y C 2.215 178.134 175.900 0.031 0.000 1.159 147 Y CA -0.138 57.978 58.100 0.027 0.000 1.261 147 Y CB 0.392 38.864 38.460 0.021 0.000 1.119 147 Y HN -0.017 nan 8.280 nan 0.000 0.524 148 S N 0.500 116.273 115.700 0.122 0.000 2.365 148 S HA -0.300 4.170 4.470 0.000 0.000 0.221 148 S C 2.073 176.726 174.600 0.088 0.000 1.037 148 S CA 1.981 60.235 58.200 0.090 0.000 1.060 148 S CB -0.273 62.961 63.200 0.056 0.000 0.974 148 S HN 0.634 nan 8.310 nan 0.000 0.427 149 E N 0.592 120.843 120.200 0.086 0.000 2.097 149 E HA -0.185 4.166 4.350 0.000 0.000 0.196 149 E C 2.047 178.717 176.600 0.117 0.000 1.000 149 E CA 1.164 57.625 56.400 0.102 0.000 0.804 149 E CB -0.218 29.550 29.700 0.114 0.000 0.740 149 E HN 0.437 nan 8.360 nan 0.000 0.454 150 L N 0.437 121.737 121.223 0.129 0.000 2.083 150 L HA -0.191 4.149 4.340 0.000 0.000 0.209 150 L C 2.679 179.620 176.870 0.118 0.000 1.083 150 L CA 0.756 55.677 54.840 0.135 0.000 0.752 150 L CB -0.346 41.813 42.059 0.167 0.000 0.899 150 L HN 0.287 nan 8.230 nan 0.000 0.433 151 L N -0.497 120.792 121.223 0.111 0.000 2.046 151 L HA -0.206 4.134 4.340 0.000 0.000 0.208 151 L C 2.816 179.717 176.870 0.051 0.000 1.077 151 L CA 1.213 56.098 54.840 0.075 0.000 0.747 151 L CB -0.378 41.723 42.059 0.069 0.000 0.896 151 L HN 0.248 nan 8.230 nan 0.000 0.432 152 A N 0.115 122.965 122.820 0.050 0.000 1.877 152 A HA -0.224 4.096 4.320 0.000 0.000 0.216 152 A C 2.134 179.734 177.584 0.027 0.000 1.186 152 A CA 1.679 53.726 52.037 0.016 0.000 0.620 152 A CB -0.741 18.271 19.000 0.021 0.000 0.822 152 A HN 0.399 nan 8.150 nan 0.000 0.443 153 I N -0.114 120.512 120.570 0.093 0.000 2.264 153 I HA -0.301 3.869 4.170 0.000 0.000 0.248 153 I C 2.435 178.676 176.117 0.206 0.000 1.111 153 I CA 1.825 63.235 61.300 0.183 0.000 1.382 153 I CB -0.428 37.679 38.000 0.179 0.000 1.060 153 I HN 0.547 nan 8.210 nan 0.000 0.418 154 N N 1.158 119.939 118.700 0.135 0.000 2.084 154 N HA -0.163 4.578 4.740 0.000 0.000 0.190 154 N C 1.834 177.355 175.510 0.019 0.000 1.030 154 N CA 1.365 54.480 53.050 0.110 0.000 0.849 154 N CB -0.141 38.394 38.487 0.080 0.000 1.012 154 N HN 0.224 nan 8.380 nan 0.000 0.423 155 L N -0.268 120.942 121.223 -0.020 0.000 2.109 155 L HA -0.051 4.290 4.340 0.000 0.000 0.207 155 L C 2.166 178.946 176.870 -0.149 0.000 1.086 155 L CA 0.353 55.149 54.840 -0.074 0.000 0.760 155 L CB -0.469 41.551 42.059 -0.065 0.000 0.910 155 L HN 0.305 nan 8.230 nan 0.000 0.437 156 L N 0.332 121.440 121.223 -0.192 0.000 2.083 156 L HA -0.216 4.125 4.340 0.000 0.000 0.209 156 L C 2.399 178.973 176.870 -0.492 0.000 1.083 156 L CA 1.882 56.517 54.840 -0.343 0.000 0.752 156 L CB -0.666 41.145 42.059 -0.412 0.000 0.899 156 L HN 0.331 nan 8.230 nan 0.000 0.433 157 E N -1.093 118.817 120.200 -0.483 0.000 2.110 157 E HA -0.293 4.057 4.350 0.000 0.000 0.193 157 E C 2.176 178.533 176.600 -0.405 0.000 0.988 157 E CA 1.199 57.221 56.400 -0.630 0.000 0.804 157 E CB -0.222 29.389 29.700 -0.148 0.000 0.745 157 E HN 0.735 nan 8.360 nan 0.000 0.458 158 Q N 0.323 119.976 119.800 -0.244 0.000 2.084 158 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 158 Q C 2.402 178.265 176.000 -0.229 0.000 0.978 158 Q CA 1.343 57.023 55.803 -0.205 0.000 0.844 158 Q CB -0.083 28.578 28.738 -0.128 0.000 0.898 158 Q HN 0.404 nan 8.270 nan 0.000 0.426 159 L N 0.501 121.607 121.223 -0.195 0.000 2.017 159 L HA -0.205 4.136 4.340 0.000 0.000 0.208 159 L C 2.161 178.974 176.870 -0.095 0.000 1.073 159 L CA 1.361 56.155 54.840 -0.077 0.000 0.745 159 L CB -0.259 41.814 42.059 0.023 0.000 0.894 159 L HN 0.273 nan 8.230 nan 0.000 0.432 160 L N -1.104 119.973 121.223 -0.244 0.000 2.042 160 L HA -0.261 4.079 4.340 0.000 0.000 0.210 160 L C 2.504 179.112 176.870 -0.436 0.000 1.076 160 L CA 1.404 56.086 54.840 -0.264 0.000 0.749 160 L CB -0.624 41.213 42.059 -0.371 0.000 0.893 160 L HN 0.334 nan 8.230 nan 0.000 0.432 161 L N -0.999 119.882 121.223 -0.571 0.000 2.109 161 L HA -0.120 4.220 4.340 0.000 0.000 0.207 161 L C 2.922 179.576 176.870 -0.361 0.000 1.086 161 L CA 0.614 55.072 54.840 -0.637 0.000 0.760 161 L CB -0.421 41.280 42.059 -0.596 0.000 0.910 161 L HN 0.218 nan 8.230 nan 0.000 0.437 162 R N 0.011 120.368 120.500 -0.238 0.000 2.081 162 R HA -0.159 4.181 4.340 0.000 0.000 0.235 162 R C 2.208 178.538 176.300 0.050 0.000 1.131 162 R CA 1.230 57.255 56.100 -0.125 0.000 0.960 162 R CB -0.719 29.395 30.300 -0.311 0.000 0.856 162 R HN 0.357 nan 8.270 nan 0.000 0.436 163 R N 0.217 120.690 120.500 -0.046 0.000 2.080 163 R HA -0.103 4.238 4.340 0.000 0.000 0.236 163 R C 2.194 178.267 176.300 -0.378 0.000 1.137 163 R CA 1.620 57.453 56.100 -0.445 0.000 0.943 163 R CB -0.112 29.587 30.300 -1.001 0.000 0.846 163 R HN 0.019 nan 8.270 nan 0.000 0.431 164 M N 0.933 120.325 119.600 -0.347 0.000 2.073 164 M HA -0.227 4.253 4.480 0.000 0.000 0.258 164 M C 2.215 178.413 176.300 -0.170 0.000 1.070 164 M CA 1.953 57.092 55.300 -0.267 0.000 1.103 164 M CB -1.306 31.092 32.600 -0.337 0.000 1.321 164 M HN 0.357 nan 8.290 nan 0.000 0.405 165 E N 0.086 120.195 120.200 -0.151 0.000 2.110 165 E HA -0.155 4.195 4.350 0.000 0.000 0.193 165 E C 1.946 178.547 176.600 0.003 0.000 0.988 165 E CA 1.444 57.801 56.400 -0.072 0.000 0.804 165 E CB 0.011 29.666 29.700 -0.074 0.000 0.745 165 E HN 0.438 nan 8.360 nan 0.000 0.458 166 A N 1.252 124.105 122.820 0.054 0.000 1.898 166 A HA -0.126 4.195 4.320 0.000 0.000 0.216 166 A C 2.137 179.752 177.584 0.051 0.000 1.181 166 A CA 1.202 53.338 52.037 0.165 0.000 0.620 166 A CB -0.391 18.822 19.000 0.354 0.000 0.819 166 A HN 0.331 nan 8.150 nan 0.000 0.442 167 I N 0.548 121.091 120.570 -0.045 0.000 2.202 167 I HA -0.190 3.980 4.170 0.000 0.000 0.242 167 I C 2.109 178.204 176.117 -0.036 0.000 1.091 167 I CA 1.873 63.133 61.300 -0.067 0.000 1.368 167 I CB -1.746 36.170 38.000 -0.140 0.000 1.058 167 I HN 0.441 nan 8.210 nan 0.000 0.410 168 N N 1.621 120.299 118.700 -0.036 0.000 2.519 168 N HA -0.183 4.557 4.740 0.000 0.000 0.186 168 N C 0.579 176.088 175.510 -0.001 0.000 1.062 168 N CA 0.435 53.474 53.050 -0.018 0.000 0.910 168 N CB -0.069 38.405 38.487 -0.022 0.000 0.958 168 N HN 0.543 nan 8.380 nan 0.000 0.445 169 E N 0.000 120.207 120.200 0.012 0.000 2.725 169 E HA 0.000 4.350 4.350 0.000 0.000 0.291 169 E CA 0.000 56.421 56.400 0.035 0.000 0.976 169 E CB 0.000 29.712 29.700 0.021 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440