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 1dwn_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TADRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVDCSTS VCGELPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 K N 3.076 123.490 120.400 0.023 0.000 2.267 2 K HA 0.603 4.923 4.320 0.000 0.000 0.282 2 K C -0.355 176.352 176.600 0.179 0.000 1.078 2 K CA 0.230 56.566 56.287 0.081 0.000 0.903 2 K CB 1.192 33.737 32.500 0.074 0.000 1.111 2 K HN 0.692 nan 8.250 nan 0.000 0.475 3 T N -0.245 114.413 114.554 0.174 0.000 2.888 3 T HA 0.735 5.085 4.350 0.000 0.000 0.288 3 T C -0.185 174.583 174.700 0.114 0.000 1.063 3 T CA -0.925 61.297 62.100 0.202 0.000 1.010 3 T CB 1.026 69.958 68.868 0.107 0.000 1.214 3 T HN 0.354 nan 8.240 nan 0.000 0.533 4 I N 0.590 121.188 120.570 0.048 0.000 2.656 4 I HA 0.604 4.774 4.170 0.000 0.000 0.292 4 I C -1.092 175.001 176.117 -0.039 0.000 1.144 4 I CA -1.315 59.948 61.300 -0.061 0.000 1.038 4 I CB 2.357 40.227 38.000 -0.216 0.000 1.244 4 I HN 0.576 nan 8.210 nan 0.000 0.420 5 V N 7.078 126.968 119.914 -0.041 0.000 2.769 5 V HA 0.701 4.822 4.120 0.000 0.000 0.312 5 V C -1.434 174.637 176.094 -0.038 0.000 1.061 5 V CA -0.386 61.898 62.300 -0.028 0.000 0.931 5 V CB 2.172 33.986 31.823 -0.014 0.000 1.010 5 V HN 0.541 nan 8.190 nan 0.000 0.433 6 L N 4.897 126.102 121.223 -0.031 0.000 2.401 6 L HA 0.665 5.005 4.340 0.000 0.000 0.266 6 L C -0.121 176.737 176.870 -0.020 0.000 0.991 6 L CA -0.305 54.515 54.840 -0.033 0.000 0.818 6 L CB 2.451 44.485 42.059 -0.042 0.000 1.321 6 L HN 0.732 nan 8.230 nan 0.000 0.413 7 S N 0.520 116.209 115.700 -0.020 0.000 2.429 7 S HA 0.608 5.078 4.470 0.000 0.000 0.302 7 S C -0.160 174.433 174.600 -0.011 0.000 1.115 7 S CA -0.726 57.467 58.200 -0.012 0.000 1.095 7 S CB 1.260 64.453 63.200 -0.011 0.000 0.987 7 S HN 0.298 nan 8.310 nan 0.000 0.474 8 V N 3.981 123.892 119.914 -0.005 0.000 2.306 8 V HA 0.540 4.660 4.120 0.000 0.000 0.286 8 V C 1.472 177.567 176.094 0.002 0.000 1.404 8 V CA 0.423 62.722 62.300 -0.001 0.000 1.467 8 V CB -1.111 30.715 31.823 0.005 0.000 1.459 8 V HN 1.335 nan 8.190 nan 0.000 0.518 9 G N 3.042 111.842 108.800 -0.001 0.000 3.377 9 G HA2 -0.334 3.626 3.960 0.000 0.000 0.304 9 G HA3 -0.334 3.626 3.960 0.000 0.000 0.304 9 G C 0.795 175.696 174.900 0.000 0.000 1.366 9 G CA 0.733 45.833 45.100 0.001 0.000 1.020 9 G HN 0.492 nan 8.290 nan 0.000 0.621 10 E N 1.062 121.263 120.200 0.002 0.000 2.045 10 E HA 0.472 4.822 4.350 0.000 0.000 0.190 10 E C 1.922 178.523 176.600 0.002 0.000 0.968 10 E CA 0.346 56.747 56.400 0.002 0.000 0.813 10 E CB -0.054 29.647 29.700 0.003 0.000 0.780 10 E HN 0.897 nan 8.360 nan 0.000 0.455 11 A N 1.551 124.372 122.820 0.003 0.000 2.429 11 A HA 0.257 4.577 4.320 0.000 0.000 0.242 11 A C 0.303 177.888 177.584 0.002 0.000 1.088 11 A CA 0.412 52.451 52.037 0.003 0.000 0.784 11 A CB 0.088 19.092 19.000 0.006 0.000 1.038 11 A HN 0.239 nan 8.150 nan 0.000 0.501 12 T N -0.634 113.921 114.554 0.002 0.000 3.011 12 T HA 0.630 4.980 4.350 0.000 0.000 0.303 12 T C -0.672 174.030 174.700 0.002 0.000 0.997 12 T CA -0.787 61.313 62.100 -0.000 0.000 1.007 12 T CB 0.897 69.764 68.868 -0.001 0.000 1.017 12 T HN 0.714 nan 8.240 nan 0.000 0.443 13 R N 1.803 122.304 120.500 0.001 0.000 2.532 13 R HA 0.720 5.060 4.340 0.000 0.000 0.295 13 R C -0.555 175.748 176.300 0.005 0.000 0.968 13 R CA -0.864 55.240 56.100 0.006 0.000 0.916 13 R CB 1.697 32.002 30.300 0.008 0.000 1.124 13 R HN 0.620 nan 8.270 nan 0.000 0.463 14 T N 3.268 117.831 114.554 0.015 0.000 2.792 14 T HA 0.369 4.719 4.350 0.000 0.000 0.280 14 T C -0.270 174.457 174.700 0.045 0.000 0.990 14 T CA -0.636 61.478 62.100 0.023 0.000 0.960 14 T CB 0.993 69.876 68.868 0.025 0.000 0.939 14 T HN 0.203 nan 8.240 nan 0.000 0.439 15 L N 3.299 124.558 121.223 0.059 0.000 2.295 15 L HA 0.512 4.852 4.340 0.000 0.000 0.285 15 L C 0.254 177.271 176.870 0.246 0.000 1.035 15 L CA -0.582 54.336 54.840 0.130 0.000 0.806 15 L CB 1.572 43.684 42.059 0.087 0.000 1.214 15 L HN 0.661 nan 8.230 nan 0.000 0.426 16 T N 1.389 116.084 114.554 0.235 0.000 2.918 16 T HA 0.221 4.571 4.350 0.000 0.000 0.286 16 T C -0.335 174.375 174.700 0.017 0.000 1.026 16 T CA -0.639 61.560 62.100 0.165 0.000 1.031 16 T CB 2.006 70.907 68.868 0.055 0.000 1.046 16 T HN 0.493 nan 8.240 nan 0.000 0.479 17 E N 1.291 121.337 120.200 -0.258 0.000 2.344 17 E HA 0.126 4.476 4.350 0.000 0.000 0.270 17 E C 0.091 176.458 176.600 -0.389 0.000 1.021 17 E CA -0.362 55.586 56.400 -0.754 0.000 0.887 17 E CB 0.320 29.649 29.700 -0.619 0.000 0.997 17 E HN 0.389 nan 8.360 nan 0.000 0.429 18 I N 2.687 123.026 120.570 -0.385 0.000 4.187 18 I HA 0.128 4.298 4.170 0.000 0.000 0.326 18 I C 0.312 176.335 176.117 -0.157 0.000 1.302 18 I CA 0.611 61.797 61.300 -0.190 0.000 1.196 18 I CB 0.084 38.018 38.000 -0.111 0.000 1.095 18 I HN 0.635 nan 8.210 nan 0.000 0.411 19 Q N -0.282 119.398 119.800 -0.201 0.000 2.594 19 Q HA 0.289 4.629 4.340 0.000 0.000 0.278 19 Q C -1.399 174.521 176.000 -0.133 0.000 0.961 19 Q CA -0.150 55.577 55.803 -0.126 0.000 0.844 19 Q CB 2.235 30.928 28.738 -0.075 0.000 1.475 19 Q HN -0.075 nan 8.270 nan 0.000 0.389 20 S N 1.640 117.291 115.700 -0.082 0.000 2.383 20 S HA 0.379 4.849 4.470 0.000 0.000 0.196 20 S C -0.891 173.693 174.600 -0.026 0.000 1.364 20 S CA -0.190 57.975 58.200 -0.057 0.000 1.212 20 S CB 0.839 64.002 63.200 -0.062 0.000 1.171 20 S HN 0.581 nan 8.310 nan 0.000 0.456 21 T N 2.420 116.967 114.554 -0.011 0.000 2.754 21 T HA 0.418 4.768 4.350 0.000 0.000 0.286 21 T C 1.833 176.537 174.700 0.006 0.000 0.997 21 T CA 0.112 62.212 62.100 -0.001 0.000 0.982 21 T CB 0.699 69.571 68.868 0.008 0.000 1.027 21 T HN 0.633 nan 8.240 nan 0.000 0.529 22 A N 1.145 123.970 122.820 0.009 0.000 1.908 22 A HA -0.146 4.174 4.320 0.000 0.000 0.218 22 A C 2.018 179.614 177.584 0.019 0.000 1.181 22 A CA 2.073 54.118 52.037 0.013 0.000 0.627 22 A CB -0.578 18.430 19.000 0.014 0.000 0.818 22 A HN 0.944 nan 8.150 nan 0.000 0.445 23 D N -0.385 120.030 120.400 0.025 0.000 2.338 23 D HA -0.013 4.627 4.640 0.000 0.000 0.224 23 D C 0.946 177.269 176.300 0.038 0.000 0.967 23 D CA 0.447 54.467 54.000 0.033 0.000 0.896 23 D CB -0.308 40.514 40.800 0.038 0.000 1.028 23 D HN 0.634 nan 8.370 nan 0.000 0.493 24 R N 0.501 121.023 120.500 0.037 0.000 2.445 24 R HA 0.529 4.869 4.340 0.000 0.000 0.308 24 R C -0.566 175.764 176.300 0.049 0.000 0.961 24 R CA -0.776 55.354 56.100 0.049 0.000 0.862 24 R CB 1.731 32.061 30.300 0.050 0.000 1.144 24 R HN -0.121 nan 8.270 nan 0.000 0.447 25 Q N 1.956 121.808 119.800 0.088 0.000 2.180 25 Q HA 0.612 4.952 4.340 0.000 0.000 0.241 25 Q C -0.526 175.546 176.000 0.119 0.000 0.970 25 Q CA -0.876 54.983 55.803 0.094 0.000 0.919 25 Q CB 1.999 30.893 28.738 0.260 0.000 1.222 25 Q HN 0.535 nan 8.270 nan 0.000 0.482 26 I N 1.048 121.613 120.570 -0.008 0.000 2.649 26 I HA 0.340 4.510 4.170 0.000 0.000 0.289 26 I C -1.567 174.475 176.117 -0.125 0.000 1.222 26 I CA -0.484 60.855 61.300 0.066 0.000 1.046 26 I CB 1.332 39.336 38.000 0.007 0.000 1.272 26 I HN 0.437 nan 8.210 nan 0.000 0.425 27 F N 3.536 123.491 119.950 0.008 0.000 2.563 27 F HA 0.635 5.162 4.527 0.000 0.000 0.316 27 F C 0.034 175.840 175.800 0.010 0.000 1.076 27 F CA -0.794 57.209 58.000 0.006 0.000 0.921 27 F CB 1.981 40.981 39.000 0.001 0.000 1.209 27 F HN 0.331 nan 8.300 nan 0.000 0.462 28 E N 0.820 121.124 120.200 0.173 0.000 2.340 28 E HA 0.223 4.573 4.350 0.000 0.000 0.273 28 E C -1.557 175.100 176.600 0.095 0.000 0.891 28 E CA -0.762 55.702 56.400 0.106 0.000 0.757 28 E CB 1.977 31.710 29.700 0.054 0.000 1.231 28 E HN 0.723 nan 8.360 nan 0.000 0.439 29 E N 3.454 123.698 120.200 0.074 0.000 2.129 29 E HA 0.065 4.415 4.350 0.000 0.000 0.283 29 E C -0.726 175.898 176.600 0.040 0.000 1.080 29 E CA -0.561 55.873 56.400 0.057 0.000 0.867 29 E CB 0.464 30.191 29.700 0.045 0.000 1.056 29 E HN 0.129 nan 8.360 nan 0.000 0.404 30 K N 3.976 124.398 120.400 0.037 0.000 2.237 30 K HA 0.204 4.524 4.320 0.000 0.000 0.283 30 K C -0.610 176.002 176.600 0.019 0.000 1.080 30 K CA 0.006 56.307 56.287 0.024 0.000 0.965 30 K CB 0.411 32.923 32.500 0.020 0.000 1.098 30 K HN 0.394 nan 8.250 nan 0.000 0.434 31 V N 0.056 119.980 119.914 0.016 0.000 3.268 31 V HA 0.408 4.528 4.120 0.000 0.000 0.270 31 V C 0.399 176.499 176.094 0.010 0.000 1.845 31 V CA 0.026 62.334 62.300 0.013 0.000 1.004 31 V CB 1.223 33.054 31.823 0.014 0.000 1.290 31 V HN 0.879 nan 8.190 nan 0.000 0.477 32 G N 2.652 111.457 108.800 0.007 0.000 2.602 32 G HA2 -0.198 3.762 3.960 0.000 0.000 0.317 32 G HA3 -0.198 3.762 3.960 0.000 0.000 0.317 32 G C -2.363 172.539 174.900 0.003 0.000 1.327 32 G CA 0.427 45.530 45.100 0.004 0.000 0.971 32 G HN 0.854 nan 8.290 nan 0.000 0.540 33 P HA 0.372 nan 4.420 nan 0.000 0.272 33 P C 0.650 177.951 177.300 0.002 0.000 1.223 33 P CA -0.217 62.882 63.100 -0.001 0.000 0.784 33 P CB 0.294 31.991 31.700 -0.005 0.000 0.923 34 L N 1.435 122.659 121.223 0.002 0.000 2.728 34 L HA 0.068 4.408 4.340 0.000 0.000 0.235 34 L C 1.104 177.976 176.870 0.004 0.000 1.197 34 L CA -0.122 54.720 54.840 0.004 0.000 0.992 34 L CB -0.244 41.816 42.059 0.002 0.000 1.263 34 L HN 0.215 nan 8.230 nan 0.000 0.484 35 V N -0.848 119.067 119.914 0.002 0.000 2.607 35 V HA 0.239 4.359 4.120 0.000 0.000 0.228 35 V C 1.264 177.362 176.094 0.006 0.000 1.106 35 V CA 0.557 62.858 62.300 0.002 0.000 1.141 35 V CB -0.514 31.306 31.823 -0.004 0.000 0.808 35 V HN 0.330 nan 8.190 nan 0.000 0.501 36 G N 0.818 109.619 108.800 0.002 0.000 2.404 36 G HA2 0.637 4.597 3.960 0.000 0.000 0.316 36 G HA3 0.637 4.597 3.960 0.000 0.000 0.316 36 G C -0.398 174.509 174.900 0.012 0.000 1.074 36 G CA 0.391 45.495 45.100 0.006 0.000 0.989 36 G HN 0.651 nan 8.290 nan 0.000 0.430 37 R N 2.335 122.849 120.500 0.023 0.000 2.867 37 R HA 0.793 5.133 4.340 0.000 0.000 0.268 37 R C -0.139 176.186 176.300 0.042 0.000 1.014 37 R CA -0.900 55.218 56.100 0.029 0.000 0.946 37 R CB 0.659 30.976 30.300 0.029 0.000 1.208 37 R HN 0.572 nan 8.270 nan 0.000 0.477 38 L N 1.345 122.597 121.223 0.048 0.000 2.483 38 L HA 0.413 4.753 4.340 0.000 0.000 0.275 38 L C 0.746 177.660 176.870 0.073 0.000 1.220 38 L CA 0.268 55.144 54.840 0.060 0.000 0.833 38 L CB 0.518 42.611 42.059 0.056 0.000 1.102 38 L HN 0.693 nan 8.230 nan 0.000 0.490 39 R N 2.506 123.055 120.500 0.082 0.000 2.771 39 R HA 0.706 5.046 4.340 0.000 0.000 0.274 39 R C -1.506 174.858 176.300 0.106 0.000 0.987 39 R CA -0.918 55.241 56.100 0.098 0.000 0.908 39 R CB 2.379 32.730 30.300 0.086 0.000 1.213 39 R HN 0.460 nan 8.270 nan 0.000 0.468 40 L N 1.260 122.566 121.223 0.139 0.000 2.470 40 L HA 0.491 4.831 4.340 0.000 0.000 0.268 40 L C -1.317 175.655 176.870 0.171 0.000 0.964 40 L CA -0.362 54.552 54.840 0.123 0.000 0.839 40 L CB 2.721 44.815 42.059 0.059 0.000 1.276 40 L HN 0.659 nan 8.230 nan 0.000 0.403 41 T N 3.236 117.866 114.554 0.127 0.000 2.977 41 T HA 0.499 4.849 4.350 0.000 0.000 0.346 41 T C -0.075 174.689 174.700 0.107 0.000 1.140 41 T CA -0.336 61.840 62.100 0.127 0.000 1.040 41 T CB 1.267 70.195 68.868 0.100 0.000 1.046 41 T HN 0.603 nan 8.240 nan 0.000 0.494 42 A N 3.019 125.913 122.820 0.123 0.000 2.294 42 A HA 0.682 5.002 4.320 0.000 0.000 0.316 42 A C 0.619 178.250 177.584 0.080 0.000 1.359 42 A CA -0.680 51.407 52.037 0.082 0.000 0.956 42 A CB 0.112 19.151 19.000 0.065 0.000 1.155 42 A HN 0.741 nan 8.150 nan 0.000 0.544 43 S N 2.535 118.275 115.700 0.066 0.000 2.537 43 S HA 0.767 5.237 4.470 0.000 0.000 0.301 43 S C -0.905 173.728 174.600 0.055 0.000 1.092 43 S CA -0.618 57.618 58.200 0.061 0.000 1.048 43 S CB 1.447 64.683 63.200 0.061 0.000 1.053 43 S HN 1.396 nan 8.310 nan 0.000 0.501 44 L N 2.957 124.211 121.223 0.053 0.000 2.441 44 L HA 0.646 4.986 4.340 0.000 0.000 0.270 44 L C -0.723 176.195 176.870 0.079 0.000 0.973 44 L CA -0.246 54.629 54.840 0.058 0.000 0.842 44 L CB 1.536 43.611 42.059 0.027 0.000 1.239 44 L HN 0.940 nan 8.230 nan 0.000 0.406 45 R N 2.728 123.291 120.500 0.105 0.000 2.923 45 R HA 0.646 4.986 4.340 0.000 0.000 0.252 45 R C -1.177 175.226 176.300 0.171 0.000 1.130 45 R CA -0.922 55.245 56.100 0.112 0.000 1.043 45 R CB 1.876 32.221 30.300 0.075 0.000 1.205 45 R HN 0.664 nan 8.270 nan 0.000 0.495 46 Q N 1.128 121.001 119.800 0.122 0.000 2.342 46 Q HA 0.266 4.606 4.340 0.000 0.000 0.267 46 Q C -1.375 174.607 176.000 -0.031 0.000 1.038 46 Q CA -0.773 55.059 55.803 0.048 0.000 0.832 46 Q CB 1.962 30.731 28.738 0.052 0.000 1.323 46 Q HN 0.445 nan 8.270 nan 0.000 0.448 47 N N 1.684 120.323 118.700 -0.102 0.000 2.473 47 N HA 0.390 5.130 4.740 0.000 0.000 0.291 47 N C 0.704 176.166 175.510 -0.081 0.000 1.083 47 N CA 1.085 54.093 53.050 -0.071 0.000 0.951 47 N CB 1.190 39.639 38.487 -0.064 0.000 1.164 47 N HN 0.836 nan 8.380 nan 0.000 0.480 48 G N 2.600 111.372 108.800 -0.047 0.000 2.668 48 G HA2 -0.383 3.577 3.960 0.000 0.000 0.429 48 G HA3 -0.383 3.577 3.960 0.000 0.000 0.429 48 G C 0.633 175.503 174.900 -0.051 0.000 1.182 48 G CA 0.972 46.048 45.100 -0.040 0.000 0.911 48 G HN 1.044 nan 8.290 nan 0.000 0.631 49 A N 0.328 123.117 122.820 -0.051 0.000 2.233 49 A HA 0.459 4.779 4.320 0.000 0.000 0.230 49 A C 1.359 178.897 177.584 -0.077 0.000 1.347 49 A CA 1.770 53.776 52.037 -0.051 0.000 1.087 49 A CB -0.909 18.068 19.000 -0.038 0.000 0.871 49 A HN 1.565 nan 8.150 nan 0.000 0.519 50 K N -1.628 118.702 120.400 -0.118 0.000 3.129 50 K HA -0.202 4.118 4.320 0.000 0.000 0.273 50 K C 0.823 177.288 176.600 -0.226 0.000 1.123 50 K CA 1.163 57.330 56.287 -0.200 0.000 0.800 50 K CB -2.065 30.362 32.500 -0.123 0.000 1.238 50 K HN 0.587 nan 8.250 nan 0.000 0.492 51 T N -0.909 113.539 114.554 -0.176 0.000 2.701 51 T HA 0.061 4.411 4.350 0.000 0.000 0.263 51 T C 0.975 175.568 174.700 -0.178 0.000 1.040 51 T CA 1.245 63.265 62.100 -0.133 0.000 1.147 51 T CB -0.020 68.796 68.868 -0.086 0.000 0.865 51 T HN 0.585 nan 8.240 nan 0.000 0.426 52 A N -0.401 122.274 122.820 -0.241 0.000 2.593 52 A HA 0.708 5.028 4.320 0.000 0.000 0.290 52 A C -2.056 175.320 177.584 -0.346 0.000 1.126 52 A CA -0.991 50.905 52.037 -0.235 0.000 0.695 52 A CB 0.834 19.793 19.000 -0.068 0.000 1.290 52 A HN 0.262 nan 8.150 nan 0.000 0.414 53 Y N -0.104 120.204 120.300 0.014 0.000 2.364 53 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 53 Y C 0.541 176.453 175.900 0.020 0.000 0.975 53 Y CA -0.342 57.767 58.100 0.015 0.000 1.089 53 Y CB 1.864 40.331 38.460 0.012 0.000 1.192 53 Y HN 0.671 nan 8.280 nan 0.000 0.454 54 R N 2.994 123.600 120.500 0.176 0.000 2.272 54 R HA 0.573 4.913 4.340 0.000 0.000 0.323 54 R C -1.410 174.953 176.300 0.105 0.000 1.002 54 R CA -0.401 55.767 56.100 0.114 0.000 0.900 54 R CB 0.496 30.842 30.300 0.077 0.000 1.151 54 R HN 0.587 nan 8.270 nan 0.000 0.507 55 V N 3.353 123.324 119.914 0.095 0.000 2.953 55 V HA 0.269 4.389 4.120 0.000 0.000 0.304 55 V C 0.041 176.183 176.094 0.079 0.000 1.073 55 V CA -0.480 61.863 62.300 0.073 0.000 1.064 55 V CB 1.534 33.388 31.823 0.052 0.000 1.047 55 V HN 0.748 nan 8.190 nan 0.000 0.478 56 N N 1.989 120.733 118.700 0.074 0.000 2.406 56 N HA 0.556 5.296 4.740 0.000 0.000 0.283 56 N C -1.713 173.853 175.510 0.092 0.000 1.074 56 N CA -0.492 52.614 53.050 0.094 0.000 0.916 56 N CB 1.339 39.878 38.487 0.086 0.000 1.639 56 N HN 0.590 nan 8.380 nan 0.000 0.485 57 L N 2.286 123.590 121.223 0.135 0.000 2.381 57 L HA 0.540 4.880 4.340 0.000 0.000 0.274 57 L C -0.432 176.559 176.870 0.203 0.000 0.988 57 L CA -0.812 54.102 54.840 0.125 0.000 0.824 57 L CB 2.091 44.167 42.059 0.028 0.000 1.263 57 L HN 0.443 nan 8.230 nan 0.000 0.410 58 K N 3.793 124.283 120.400 0.149 0.000 2.345 58 K HA 0.551 4.871 4.320 0.000 0.000 0.255 58 K C -1.720 174.968 176.600 0.147 0.000 0.934 58 K CA -0.668 55.716 56.287 0.161 0.000 0.801 58 K CB 2.178 34.751 32.500 0.122 0.000 1.137 58 K HN 0.349 nan 8.250 nan 0.000 0.424 59 L N 4.174 125.506 121.223 0.182 0.000 2.333 59 L HA 0.466 4.806 4.340 0.000 0.000 0.280 59 L C -1.378 175.583 176.870 0.152 0.000 1.004 59 L CA -0.185 54.749 54.840 0.157 0.000 0.820 59 L CB 1.728 43.899 42.059 0.188 0.000 1.247 59 L HN 0.803 nan 8.230 nan 0.000 0.416 60 D N 4.937 125.409 120.400 0.119 0.000 2.446 60 D HA 0.151 4.791 4.640 0.000 0.000 0.251 60 D C -0.399 175.962 176.300 0.102 0.000 1.137 60 D CA -0.067 53.998 54.000 0.108 0.000 0.890 60 D CB 1.841 42.695 40.800 0.090 0.000 1.071 60 D HN 0.471 nan 8.370 nan 0.000 0.528 61 Q N 1.823 121.693 119.800 0.116 0.000 2.430 61 Q HA 0.497 4.837 4.340 0.000 0.000 0.245 61 Q C -0.956 175.114 176.000 0.117 0.000 1.021 61 Q CA -0.634 55.235 55.803 0.110 0.000 0.867 61 Q CB 0.920 29.733 28.738 0.124 0.000 1.210 61 Q HN 0.472 nan 8.270 nan 0.000 0.487 62 A N 3.648 126.515 122.820 0.079 0.000 2.327 62 A HA 0.197 4.517 4.320 0.000 0.000 0.283 62 A C -0.473 177.105 177.584 -0.011 0.000 1.127 62 A CA -0.473 51.594 52.037 0.049 0.000 0.810 62 A CB 0.695 19.710 19.000 0.024 0.000 1.066 62 A HN 0.818 nan 8.150 nan 0.000 0.492 63 D N 2.468 122.786 120.400 -0.137 0.000 2.412 63 D HA 0.407 5.047 4.640 0.000 0.000 0.224 63 D C -0.379 175.759 176.300 -0.270 0.000 1.093 63 D CA -0.110 53.720 54.000 -0.283 0.000 0.850 63 D CB 1.185 41.537 40.800 -0.747 0.000 1.046 63 D HN 0.373 nan 8.370 nan 0.000 0.507 64 V N 1.232 121.058 119.914 -0.146 0.000 2.732 64 V HA 0.781 4.901 4.120 0.000 0.000 0.310 64 V C -0.204 175.836 176.094 -0.091 0.000 1.053 64 V CA -0.643 61.594 62.300 -0.106 0.000 0.957 64 V CB 1.755 33.543 31.823 -0.058 0.000 1.018 64 V HN 0.262 nan 8.190 nan 0.000 0.452 65 V N 1.951 121.821 119.914 -0.073 0.000 2.760 65 V HA 0.494 4.614 4.120 0.000 0.000 0.309 65 V C -1.181 174.892 176.094 -0.035 0.000 1.077 65 V CA -0.340 61.928 62.300 -0.054 0.000 0.910 65 V CB 1.736 33.525 31.823 -0.058 0.000 1.008 65 V HN 1.079 nan 8.190 nan 0.000 0.424 66 D N 2.271 122.656 120.400 -0.026 0.000 2.427 66 D HA 0.414 5.054 4.640 0.000 0.000 0.226 66 D C 0.161 176.453 176.300 -0.014 0.000 1.076 66 D CA -0.154 53.835 54.000 -0.018 0.000 0.849 66 D CB 1.143 41.934 40.800 -0.014 0.000 1.052 66 D HN 0.592 nan 8.370 nan 0.000 0.515 67 C N 2.795 122.087 119.300 -0.013 0.000 2.589 67 C HA 0.180 4.640 4.460 0.000 0.000 0.307 67 C C 2.109 177.095 174.990 -0.007 0.000 1.328 67 C CA -0.339 58.674 59.018 -0.010 0.000 1.742 67 C CB -1.353 26.381 27.740 -0.009 0.000 2.037 67 C HN 0.636 nan 8.230 nan 0.000 0.592 68 S N 1.441 117.137 115.700 -0.007 0.000 2.399 68 S HA -0.145 4.325 4.470 0.000 0.000 0.231 68 S C 1.962 176.560 174.600 -0.004 0.000 1.022 68 S CA 1.949 60.146 58.200 -0.005 0.000 0.983 68 S CB -0.154 63.043 63.200 -0.005 0.000 0.803 68 S HN 0.771 nan 8.310 nan 0.000 0.480 69 T N 2.318 116.870 114.554 -0.004 0.000 2.612 69 T HA -0.083 4.267 4.350 0.000 0.000 0.259 69 T C 2.409 177.107 174.700 -0.003 0.000 1.065 69 T CA 1.637 63.735 62.100 -0.003 0.000 1.167 69 T CB -0.608 68.258 68.868 -0.003 0.000 0.863 69 T HN 0.609 nan 8.240 nan 0.000 0.407 70 S N 1.139 116.837 115.700 -0.003 0.000 2.345 70 S HA 0.004 4.474 4.470 0.000 0.000 0.220 70 S C 1.007 175.606 174.600 -0.002 0.000 1.031 70 S CA 0.390 58.589 58.200 -0.002 0.000 0.996 70 S CB -0.605 62.594 63.200 -0.002 0.000 0.882 70 S HN 0.256 nan 8.310 nan 0.000 0.445 71 V N 1.503 121.415 119.914 -0.003 0.000 2.439 71 V HA 0.310 4.430 4.120 0.000 0.000 0.282 71 V C 0.255 176.348 176.094 -0.002 0.000 1.039 71 V CA -1.187 61.111 62.300 -0.002 0.000 0.913 71 V CB 0.974 32.796 31.823 -0.003 0.000 0.983 71 V HN 0.610 nan 8.190 nan 0.000 0.460 72 C N 5.517 124.816 119.300 -0.002 0.000 2.540 72 C HA 0.586 5.046 4.460 0.000 0.000 0.377 72 C C 1.365 176.354 174.990 -0.002 0.000 1.274 72 C CA 0.843 59.860 59.018 -0.002 0.000 1.718 72 C CB -1.473 26.266 27.740 -0.001 0.000 2.391 72 C HN 1.385 nan 8.230 nan 0.000 0.565 73 G N 4.771 113.570 108.800 -0.002 0.000 2.148 73 G HA2 -0.149 3.811 3.960 0.000 0.000 0.203 73 G HA3 -0.149 3.811 3.960 0.000 0.000 0.203 73 G C -0.395 174.503 174.900 -0.003 0.000 0.993 73 G CA 0.294 45.393 45.100 -0.002 0.000 0.661 73 G HN 0.762 nan 8.290 nan 0.000 0.518 74 E N 0.018 120.216 120.200 -0.003 0.000 2.214 74 E HA 0.816 5.166 4.350 0.000 0.000 0.274 74 E C 0.298 176.895 176.600 -0.005 0.000 0.977 74 E CA -0.646 55.751 56.400 -0.005 0.000 0.827 74 E CB 0.976 30.673 29.700 -0.005 0.000 1.130 74 E HN 0.306 nan 8.360 nan 0.000 0.394 75 L N 3.810 125.029 121.223 -0.006 0.000 2.256 75 L HA 0.615 4.955 4.340 0.000 0.000 0.261 75 L C -2.108 174.756 176.870 -0.011 0.000 1.022 75 L CA -2.594 52.242 54.840 -0.007 0.000 0.828 75 L CB 1.862 43.917 42.059 -0.006 0.000 1.374 75 L HN 0.508 nan 8.230 nan 0.000 0.436 76 P HA 0.189 nan 4.420 nan 0.000 0.271 76 P C -1.325 175.964 177.300 -0.018 0.000 1.220 76 P CA 0.021 63.111 63.100 -0.016 0.000 0.768 76 P CB 0.700 32.392 31.700 -0.014 0.000 0.848 77 K N 1.649 122.033 120.400 -0.026 0.000 2.466 77 K HA 0.550 4.870 4.320 0.000 0.000 0.260 77 K C -1.513 175.060 176.600 -0.045 0.000 1.011 77 K CA -0.939 55.331 56.287 -0.027 0.000 0.871 77 K CB 1.797 34.284 32.500 -0.022 0.000 1.404 77 K HN 0.040 nan 8.250 nan 0.000 0.450 78 V N 4.041 123.930 119.914 -0.042 0.000 2.350 78 V HA 0.315 4.435 4.120 0.000 0.000 0.276 78 V C 1.097 177.145 176.094 -0.077 0.000 1.028 78 V CA -0.586 61.675 62.300 -0.065 0.000 0.860 78 V CB 1.091 32.894 31.823 -0.033 0.000 0.990 78 V HN 0.784 nan 8.190 nan 0.000 0.453 79 R N 3.226 123.627 120.500 -0.165 0.000 2.061 79 R HA 0.048 4.388 4.340 0.000 0.000 0.230 79 R C 0.150 176.433 176.300 -0.029 0.000 1.140 79 R CA 1.543 57.549 56.100 -0.156 0.000 0.940 79 R CB 0.024 30.128 30.300 -0.327 0.000 0.839 79 R HN 0.816 nan 8.270 nan 0.000 0.429 80 Y N -2.719 117.587 120.300 0.010 0.000 2.744 80 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 80 Y C -1.197 174.711 175.900 0.014 0.000 1.263 80 Y CA -1.606 56.500 58.100 0.009 0.000 1.065 80 Y CB 0.947 39.411 38.460 0.006 0.000 1.306 80 Y HN -0.252 nan 8.280 nan 0.000 0.459 81 T N 1.399 116.159 114.554 0.343 0.000 2.916 81 T HA 0.540 4.890 4.350 0.000 0.000 0.298 81 T C -1.282 173.520 174.700 0.170 0.000 1.031 81 T CA -0.940 61.297 62.100 0.227 0.000 0.993 81 T CB 1.959 70.902 68.868 0.124 0.000 1.045 81 T HN 0.616 nan 8.240 nan 0.000 0.454 82 Q N 1.436 121.326 119.800 0.149 0.000 2.353 82 Q HA 0.729 5.069 4.340 0.000 0.000 0.268 82 Q C -0.354 175.698 176.000 0.087 0.000 1.045 82 Q CA -1.002 54.844 55.803 0.072 0.000 0.811 82 Q CB 2.684 31.453 28.738 0.052 0.000 1.305 82 Q HN 0.654 nan 8.270 nan 0.000 0.447 83 V N -1.278 118.670 119.914 0.057 0.000 3.284 83 V HA 0.733 4.853 4.120 0.000 0.000 0.309 83 V C -1.402 174.774 176.094 0.136 0.000 1.190 83 V CA -0.594 61.769 62.300 0.105 0.000 1.038 83 V CB 2.486 34.358 31.823 0.082 0.000 1.198 83 V HN 0.888 nan 8.190 nan 0.000 0.465 84 W N 1.963 123.268 121.300 0.009 0.000 3.450 84 W HA 0.639 5.299 4.660 0.000 0.000 0.316 84 W C -0.884 175.622 176.519 -0.021 0.000 1.099 84 W CA -0.139 57.188 57.345 -0.030 0.000 1.277 84 W CB 1.227 30.695 29.460 0.012 0.000 1.130 84 W HN 1.104 nan 8.180 nan 0.000 0.392 85 S N 3.880 119.780 115.700 0.333 0.000 2.568 85 S HA 0.754 5.224 4.470 0.000 0.000 0.302 85 S C -0.927 173.714 174.600 0.067 0.000 1.082 85 S CA -0.532 57.811 58.200 0.239 0.000 1.009 85 S CB 2.548 65.835 63.200 0.144 0.000 1.069 85 S HN 0.426 nan 8.310 nan 0.000 0.500 86 H N 0.636 119.806 119.070 0.167 0.000 2.538 86 H HA 0.475 5.031 4.556 0.000 0.000 0.353 86 H C -1.509 173.871 175.328 0.087 0.000 1.109 86 H CA -0.554 55.570 56.048 0.127 0.000 1.192 86 H CB 2.038 31.840 29.762 0.067 0.000 1.555 86 H HN 0.774 nan 8.280 nan 0.000 0.518 87 D N 2.915 123.422 120.400 0.179 0.000 2.404 87 D HA 0.230 4.870 4.640 0.000 0.000 0.267 87 D C -1.016 175.351 176.300 0.111 0.000 1.194 87 D CA -0.325 53.749 54.000 0.123 0.000 0.910 87 D CB 0.777 41.629 40.800 0.086 0.000 1.090 87 D HN 0.139 nan 8.370 nan 0.000 0.511 88 V N 2.696 122.677 119.914 0.112 0.000 2.546 88 V HA 0.452 4.572 4.120 0.000 0.000 0.284 88 V C 0.457 176.603 176.094 0.085 0.000 1.050 88 V CA -0.192 62.166 62.300 0.096 0.000 0.981 88 V CB 1.739 33.616 31.823 0.090 0.000 0.990 88 V HN 0.530 nan 8.190 nan 0.000 0.474 89 T N 6.555 121.156 114.554 0.077 0.000 2.786 89 T HA 0.661 5.011 4.350 0.000 0.000 0.283 89 T C -0.424 174.323 174.700 0.077 0.000 0.992 89 T CA -0.134 62.011 62.100 0.074 0.000 0.954 89 T CB 0.667 69.568 68.868 0.055 0.000 0.934 89 T HN 0.391 nan 8.240 nan 0.000 0.440 90 I N 2.765 123.395 120.570 0.101 0.000 2.498 90 I HA 0.412 4.582 4.170 0.000 0.000 0.290 90 I C -0.113 176.071 176.117 0.111 0.000 1.032 90 I CA -1.374 59.990 61.300 0.107 0.000 1.073 90 I CB 2.075 40.152 38.000 0.128 0.000 1.251 90 I HN 0.264 nan 8.210 nan 0.000 0.426 91 V N 5.013 124.971 119.914 0.074 0.000 2.614 91 V HA 0.139 4.259 4.120 0.000 0.000 0.291 91 V C 1.329 177.470 176.094 0.079 0.000 1.049 91 V CA 0.143 62.471 62.300 0.047 0.000 1.038 91 V CB 1.100 32.940 31.823 0.029 0.000 0.980 91 V HN 1.032 nan 8.190 nan 0.000 0.481 92 A N 4.776 127.625 122.820 0.048 0.000 1.869 92 A HA -0.196 4.124 4.320 0.000 0.000 0.218 92 A C 1.669 179.307 177.584 0.089 0.000 1.203 92 A CA 2.155 54.255 52.037 0.105 0.000 0.638 92 A CB -0.685 18.324 19.000 0.015 0.000 0.831 92 A HN 0.973 nan 8.150 nan 0.000 0.450 93 N N 0.746 119.474 118.700 0.047 0.000 2.471 93 N HA 0.030 4.770 4.740 0.000 0.000 0.205 93 N C -0.198 175.332 175.510 0.034 0.000 1.251 93 N CA 0.523 53.595 53.050 0.037 0.000 0.843 93 N CB -0.488 38.012 38.487 0.022 0.000 1.044 93 N HN 0.279 nan 8.380 nan 0.000 0.461 94 S N 0.627 116.353 115.700 0.043 0.000 2.566 94 S HA 0.028 4.498 4.470 0.000 0.000 0.280 94 S C 0.536 175.153 174.600 0.028 0.000 1.343 94 S CA -0.031 58.190 58.200 0.036 0.000 1.036 94 S CB 0.438 63.665 63.200 0.044 0.000 0.866 94 S HN 0.290 nan 8.310 nan 0.000 0.526 95 T N 2.725 117.293 114.554 0.023 0.000 2.919 95 T HA 0.072 4.422 4.350 0.000 0.000 0.302 95 T C 1.527 176.237 174.700 0.016 0.000 1.031 95 T CA -0.479 61.631 62.100 0.018 0.000 1.127 95 T CB 0.766 69.644 68.868 0.016 0.000 0.952 95 T HN 0.644 nan 8.240 nan 0.000 0.540 96 E N 1.902 122.108 120.200 0.010 0.000 2.049 96 E HA -0.231 4.119 4.350 0.000 0.000 0.198 96 E C 2.325 178.929 176.600 0.007 0.000 1.007 96 E CA 1.564 57.967 56.400 0.004 0.000 0.809 96 E CB -0.209 29.490 29.700 -0.001 0.000 0.749 96 E HN 0.758 nan 8.360 nan 0.000 0.450 97 A N 0.636 123.462 122.820 0.010 0.000 1.933 97 A HA -0.179 4.141 4.320 0.000 0.000 0.218 97 A C 2.326 179.924 177.584 0.022 0.000 1.175 97 A CA 1.977 54.023 52.037 0.015 0.000 0.628 97 A CB -0.736 18.272 19.000 0.014 0.000 0.814 97 A HN 0.352 nan 8.150 nan 0.000 0.444 98 S N -0.290 115.423 115.700 0.022 0.000 2.368 98 S HA -0.312 4.158 4.470 0.000 0.000 0.226 98 S C 2.178 176.799 174.600 0.034 0.000 1.044 98 S CA 2.114 60.330 58.200 0.027 0.000 1.062 98 S CB -0.318 62.898 63.200 0.025 0.000 0.931 98 S HN 0.598 nan 8.310 nan 0.000 0.440 99 R N 1.096 121.615 120.500 0.032 0.000 2.088 99 R HA -0.006 4.334 4.340 0.000 0.000 0.232 99 R C 2.550 178.882 176.300 0.054 0.000 1.136 99 R CA 1.944 58.067 56.100 0.039 0.000 0.926 99 R CB -0.605 29.708 30.300 0.023 0.000 0.837 99 R HN 0.486 nan 8.270 nan 0.000 0.429 100 K N 0.487 120.911 120.400 0.040 0.000 2.013 100 K HA -0.296 4.024 4.320 0.000 0.000 0.225 100 K C 2.103 178.772 176.600 0.115 0.000 1.056 100 K CA 2.656 58.983 56.287 0.066 0.000 0.971 100 K CB -0.424 32.098 32.500 0.037 0.000 0.731 100 K HN 0.331 nan 8.250 nan 0.000 0.450 101 S N 1.231 116.976 115.700 0.075 0.000 2.408 101 S HA -0.282 4.188 4.470 0.000 0.000 0.241 101 S C 1.938 176.582 174.600 0.073 0.000 1.080 101 S CA 1.855 60.094 58.200 0.065 0.000 1.109 101 S CB -1.013 62.212 63.200 0.042 0.000 0.966 101 S HN 0.413 nan 8.310 nan 0.000 0.449 102 L N 1.066 122.336 121.223 0.077 0.000 1.963 102 L HA -0.110 4.230 4.340 0.000 0.000 0.220 102 L C 2.217 179.143 176.870 0.093 0.000 1.076 102 L CA 2.479 57.364 54.840 0.075 0.000 0.772 102 L CB -1.808 40.298 42.059 0.078 0.000 0.892 102 L HN 0.515 nan 8.230 nan 0.000 0.435 103 Y N 1.030 121.329 120.300 -0.001 0.000 1.979 103 Y HA -0.371 4.179 4.550 0.000 0.000 0.262 103 Y C 2.442 178.336 175.900 -0.010 0.000 1.142 103 Y CA 2.393 60.486 58.100 -0.012 0.000 1.096 103 Y CB -1.005 37.441 38.460 -0.022 0.000 0.958 103 Y HN 0.434 nan 8.280 nan 0.000 0.484 104 D N 0.407 120.829 120.400 0.037 0.000 2.248 104 D HA -0.285 4.355 4.640 0.000 0.000 0.191 104 D C 2.285 178.503 176.300 -0.137 0.000 1.013 104 D CA 2.195 56.146 54.000 -0.083 0.000 0.883 104 D CB -0.543 40.294 40.800 0.061 0.000 0.915 104 D HN 0.467 nan 8.370 nan 0.000 0.448 105 L N 0.478 121.658 121.223 -0.071 0.000 1.961 105 L HA -0.164 4.176 4.340 0.000 0.000 0.210 105 L C 2.744 179.563 176.870 -0.086 0.000 1.072 105 L CA 1.496 56.304 54.840 -0.054 0.000 0.749 105 L CB -0.957 41.093 42.059 -0.013 0.000 0.889 105 L HN -0.010 nan 8.230 nan 0.000 0.432 106 T N -0.423 114.074 114.554 -0.095 0.000 2.699 106 T HA -0.288 4.062 4.350 0.000 0.000 0.268 106 T C 1.766 176.370 174.700 -0.160 0.000 1.036 106 T CA 1.728 63.775 62.100 -0.089 0.000 1.147 106 T CB -0.210 68.619 68.868 -0.064 0.000 0.862 106 T HN 0.242 nan 8.240 nan 0.000 0.446 107 K N 1.137 121.347 120.400 -0.317 0.000 1.969 107 K HA -0.199 4.121 4.320 0.000 0.000 0.223 107 K C 2.626 179.123 176.600 -0.171 0.000 1.048 107 K CA 2.142 58.224 56.287 -0.341 0.000 0.983 107 K CB -0.497 31.693 32.500 -0.517 0.000 0.738 107 K HN 0.423 nan 8.250 nan 0.000 0.446 108 S N 1.801 117.420 115.700 -0.134 0.000 2.440 108 S HA -0.160 4.311 4.470 0.000 0.000 0.238 108 S C 2.013 176.586 174.600 -0.045 0.000 1.010 108 S CA 1.174 59.332 58.200 -0.071 0.000 0.972 108 S CB -0.566 62.603 63.200 -0.051 0.000 0.774 108 S HN 0.473 nan 8.310 nan 0.000 0.501 109 L N 1.908 123.104 121.223 -0.046 0.000 1.994 109 L HA -0.021 4.319 4.340 0.000 0.000 0.208 109 L C 2.355 179.230 176.870 0.009 0.000 1.071 109 L CA 1.942 56.775 54.840 -0.012 0.000 0.745 109 L CB -1.415 40.641 42.059 -0.005 0.000 0.892 109 L HN 0.336 nan 8.230 nan 0.000 0.431 110 V N 1.322 121.237 119.914 0.003 0.000 2.295 110 V HA -0.207 3.913 4.120 0.000 0.000 0.246 110 V C 2.878 178.989 176.094 0.028 0.000 1.049 110 V CA 1.555 63.878 62.300 0.039 0.000 1.024 110 V CB -1.341 30.481 31.823 -0.002 0.000 0.648 110 V HN 0.614 nan 8.190 nan 0.000 0.447 111 A N -0.414 122.401 122.820 -0.008 0.000 2.292 111 A HA -0.063 4.257 4.320 0.000 0.000 0.209 111 A C 1.176 178.764 177.584 0.007 0.000 1.209 111 A CA 0.820 52.854 52.037 -0.005 0.000 0.746 111 A CB -1.014 17.972 19.000 -0.023 0.000 0.764 111 A HN 0.512 nan 8.150 nan 0.000 0.492 112 T N 0.627 115.190 114.554 0.016 0.000 2.901 112 T HA 0.219 4.569 4.350 0.000 0.000 0.301 112 T C 1.525 176.237 174.700 0.020 0.000 1.012 112 T CA 0.341 62.450 62.100 0.016 0.000 1.135 112 T CB 1.354 70.233 68.868 0.017 0.000 0.936 112 T HN 0.400 nan 8.240 nan 0.000 0.539 113 S N 2.902 118.610 115.700 0.014 0.000 2.365 113 S HA -0.211 4.259 4.470 0.000 0.000 0.225 113 S C 2.187 176.796 174.600 0.015 0.000 1.039 113 S CA 1.304 59.513 58.200 0.013 0.000 1.033 113 S CB -0.243 62.962 63.200 0.008 0.000 0.887 113 S HN 0.712 nan 8.310 nan 0.000 0.447 114 Q N 0.451 120.258 119.800 0.012 0.000 2.030 114 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 114 Q C 2.410 178.418 176.000 0.014 0.000 0.986 114 Q CA 1.639 57.448 55.803 0.010 0.000 0.843 114 Q CB -0.621 28.121 28.738 0.007 0.000 0.904 114 Q HN 0.413 nan 8.270 nan 0.000 0.420 115 V N 1.289 121.218 119.914 0.026 0.000 2.233 115 V HA -0.331 3.789 4.120 0.000 0.000 0.247 115 V C 2.259 178.378 176.094 0.042 0.000 1.050 115 V CA 2.330 64.654 62.300 0.041 0.000 1.010 115 V CB -0.850 31.019 31.823 0.077 0.000 0.637 115 V HN 0.459 nan 8.190 nan 0.000 0.444 116 E N 0.166 120.397 120.200 0.052 0.000 2.086 116 E HA -0.377 3.973 4.350 0.000 0.000 0.205 116 E C 1.938 178.553 176.600 0.026 0.000 1.027 116 E CA 2.313 58.743 56.400 0.051 0.000 0.830 116 E CB -0.293 29.433 29.700 0.043 0.000 0.751 116 E HN 0.674 nan 8.360 nan 0.000 0.456 117 D N -0.546 119.863 120.400 0.015 0.000 2.123 117 D HA -0.175 4.465 4.640 0.000 0.000 0.196 117 D C 1.929 178.224 176.300 -0.009 0.000 0.992 117 D CA 1.028 55.030 54.000 0.003 0.000 0.833 117 D CB -0.133 40.668 40.800 0.001 0.000 0.954 117 D HN 0.203 nan 8.370 nan 0.000 0.455 118 L N -0.000 121.215 121.223 -0.012 0.000 2.017 118 L HA -0.125 4.215 4.340 0.000 0.000 0.208 118 L C 2.113 178.952 176.870 -0.052 0.000 1.073 118 L CA 1.564 56.385 54.840 -0.032 0.000 0.745 118 L CB -0.792 41.246 42.059 -0.034 0.000 0.894 118 L HN 0.026 nan 8.230 nan 0.000 0.432 119 V N -1.190 118.694 119.914 -0.050 0.000 2.358 119 V HA -0.225 3.895 4.120 0.000 0.000 0.246 119 V C 2.443 178.503 176.094 -0.056 0.000 1.047 119 V CA 1.654 63.904 62.300 -0.082 0.000 1.035 119 V CB -0.783 31.005 31.823 -0.059 0.000 0.658 119 V HN 0.359 nan 8.190 nan 0.000 0.452 120 V N 0.205 120.106 119.914 -0.022 0.000 2.331 120 V HA -0.036 4.084 4.120 0.000 0.000 0.242 120 V C 1.902 177.983 176.094 -0.023 0.000 1.034 120 V CA 1.712 64.004 62.300 -0.014 0.000 1.027 120 V CB -0.592 31.235 31.823 0.006 0.000 0.667 120 V HN 0.511 nan 8.190 nan 0.000 0.457 121 N N -0.341 118.347 118.700 -0.019 0.000 2.280 121 N HA 0.123 4.863 4.740 0.000 0.000 0.192 121 N C 0.463 175.955 175.510 -0.029 0.000 1.109 121 N CA 0.057 53.094 53.050 -0.021 0.000 0.855 121 N CB 0.971 39.450 38.487 -0.013 0.000 0.974 121 N HN 0.220 nan 8.380 nan 0.000 0.482 122 L N 0.245 121.445 121.223 -0.038 0.000 3.754 122 L HA -0.174 4.166 4.340 0.000 0.000 0.410 122 L C -1.024 175.824 176.870 -0.036 0.000 1.230 122 L CA 0.225 55.038 54.840 -0.046 0.000 0.901 122 L CB -1.665 40.366 42.059 -0.048 0.000 1.982 122 L HN -0.182 nan 8.230 nan 0.000 0.822 123 V N 1.664 121.560 119.914 -0.029 0.000 2.368 123 V HA 0.351 4.471 4.120 0.000 0.000 0.266 123 V C -1.367 174.713 176.094 -0.023 0.000 1.045 123 V CA -1.340 60.946 62.300 -0.023 0.000 0.899 123 V CB 1.080 32.894 31.823 -0.015 0.000 1.006 123 V HN 0.173 nan 8.190 nan 0.000 0.470 124 P HA 0.012 nan 4.420 nan 0.000 0.270 124 P C -0.181 177.110 177.300 -0.016 0.000 1.216 124 P CA 0.041 63.127 63.100 -0.022 0.000 0.788 124 P CB 0.414 32.102 31.700 -0.020 0.000 0.883 125 L N 0.948 122.163 121.223 -0.014 0.000 2.423 125 L HA 0.300 4.640 4.340 0.000 0.000 0.249 125 L C 1.416 178.282 176.870 -0.007 0.000 1.276 125 L CA -0.178 54.657 54.840 -0.009 0.000 1.199 125 L CB -0.788 41.267 42.059 -0.007 0.000 1.407 125 L HN 0.448 nan 8.230 nan 0.000 0.410 126 G N 0.027 108.823 108.800 -0.007 0.000 3.137 126 G HA2 0.586 4.546 3.960 0.000 0.000 0.163 126 G HA3 0.586 4.546 3.960 0.000 0.000 0.163 126 G C -0.148 174.750 174.900 -0.003 0.000 1.602 126 G CA -0.357 44.740 45.100 -0.005 0.000 1.067 126 G HN 0.426 nan 8.290 nan 0.000 0.568 127 R N 0.000 120.498 120.500 -0.003 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 127 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535