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 3aa2_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS CLGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELMAI DATA SEQUENCE IVALEALKEH CEVILSTDSQ YVRQGITQWI HNWKKRGWKT ADKKPVKNVD DATA SEQUENCE LWQRLDAALG QHQIKWEWVK GHAGHPENER CDELARAAAM NPTLEDTGYQ DATA SEQUENCE VEV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.652 176.600 0.087 0.000 0.988 3 K CA 0.000 56.308 56.287 0.036 0.000 0.838 3 K CB 0.000 32.532 32.500 0.054 0.000 1.064 4 Q N 1.371 121.224 119.800 0.088 0.000 2.269 4 Q HA 0.119 4.453 4.340 -0.010 0.000 0.300 4 Q C -0.167 175.889 176.000 0.094 0.000 1.070 4 Q CA 0.486 56.321 55.803 0.053 0.000 0.957 4 Q CB 0.408 29.165 28.738 0.032 0.000 1.131 4 Q HN 0.293 nan 8.270 nan 0.000 0.377 5 V N 3.339 123.253 119.914 0.000 0.000 2.588 5 V HA 0.292 4.406 4.120 -0.010 0.000 0.304 5 V C -0.350 175.688 176.094 -0.093 0.000 1.042 5 V CA -0.796 61.498 62.300 -0.011 0.000 0.877 5 V CB 2.096 33.851 31.823 -0.114 0.000 0.996 5 V HN 0.686 nan 8.190 nan 0.000 0.425 6 E N 4.172 124.327 120.200 -0.074 0.000 2.179 6 E HA 0.677 5.021 4.350 -0.010 0.000 0.275 6 E C -1.208 175.217 176.600 -0.292 0.000 0.945 6 E CA -0.505 55.755 56.400 -0.233 0.000 0.792 6 E CB 2.583 32.187 29.700 -0.160 0.000 1.125 6 E HN 0.531 nan 8.360 nan 0.000 0.397 7 I N 3.267 123.541 120.570 -0.493 0.000 2.465 7 I HA 0.368 4.532 4.170 -0.010 0.000 0.291 7 I C -1.095 174.690 176.117 -0.553 0.000 1.014 7 I CA -0.670 60.413 61.300 -0.361 0.000 1.093 7 I CB 0.987 38.822 38.000 -0.274 0.000 1.267 7 I HN 0.400 nan 8.210 nan 0.000 0.431 8 F N 3.332 123.288 119.950 0.010 0.000 2.520 8 F HA 0.685 5.206 4.527 -0.010 0.000 0.322 8 F C 0.348 176.188 175.800 0.066 0.000 1.103 8 F CA -0.599 57.424 58.000 0.038 0.000 0.926 8 F CB 2.333 41.368 39.000 0.058 0.000 1.154 8 F HN 0.345 nan 8.300 nan 0.000 0.453 9 T N -1.097 113.600 114.554 0.239 0.000 2.883 9 T HA 0.727 5.071 4.350 -0.010 0.000 0.301 9 T C -1.798 173.028 174.700 0.210 0.000 1.158 9 T CA -0.653 61.565 62.100 0.196 0.000 1.007 9 T CB 2.626 71.569 68.868 0.124 0.000 1.186 9 T HN 0.516 nan 8.240 nan 0.000 0.499 10 D N -1.070 119.454 120.400 0.207 0.000 2.648 10 D HA 0.659 5.293 4.640 -0.010 0.000 0.244 10 D C -0.695 175.722 176.300 0.195 0.000 1.244 10 D CA -0.033 54.084 54.000 0.196 0.000 0.772 10 D CB 2.068 42.995 40.800 0.211 0.000 1.379 10 D HN 1.060 nan 8.370 nan 0.000 0.428 11 G N -0.241 108.654 108.800 0.159 0.000 2.574 11 G HA2 0.621 4.575 3.960 -0.010 0.000 0.299 11 G HA3 0.621 4.575 3.960 -0.010 0.000 0.299 11 G C -1.385 173.576 174.900 0.102 0.000 1.298 11 G CA -0.522 44.666 45.100 0.147 0.000 0.952 11 G HN 0.394 nan 8.290 nan 0.000 0.477 12 S N -1.521 114.229 115.700 0.083 0.000 2.550 12 S HA 0.660 5.124 4.470 -0.010 0.000 0.270 12 S C -1.516 173.104 174.600 0.033 0.000 1.145 12 S CA -0.512 57.721 58.200 0.055 0.000 0.852 12 S CB 1.452 64.692 63.200 0.065 0.000 1.119 12 S HN 1.664 nan 8.310 nan 0.000 0.465 13 C N 4.527 123.834 119.300 0.012 0.000 2.931 13 C HA 0.558 5.012 4.460 -0.010 0.000 0.370 13 C C -1.389 173.594 174.990 -0.011 0.000 1.071 13 C CA -0.680 58.333 59.018 -0.008 0.000 1.266 13 C CB 0.166 27.884 27.740 -0.038 0.000 1.691 13 C HN 0.872 nan 8.230 nan 0.000 0.511 14 L N 6.347 127.563 121.223 -0.011 0.000 2.934 14 L HA 0.694 5.028 4.340 -0.010 0.000 0.233 14 L C 1.093 177.952 176.870 -0.018 0.000 1.358 14 L CA 1.261 56.096 54.840 -0.009 0.000 1.233 14 L CB -0.743 41.313 42.059 -0.004 0.000 1.594 14 L HN 1.137 nan 8.230 nan 0.000 0.439 15 G N -0.046 108.738 108.800 -0.027 0.000 2.356 15 G HA2 0.202 4.156 3.960 -0.010 0.000 0.266 15 G HA3 0.202 4.156 3.960 -0.010 0.000 0.266 15 G C -1.409 173.465 174.900 -0.044 0.000 1.312 15 G CA -0.618 44.465 45.100 -0.027 0.000 0.922 15 G HN 0.126 nan 8.290 nan 0.000 0.480 16 N N 1.173 119.848 118.700 -0.042 0.000 3.029 16 N HA 0.411 5.144 4.740 -0.010 0.000 0.198 16 N C -2.389 173.116 175.510 -0.009 0.000 1.444 16 N CA -0.490 52.535 53.050 -0.042 0.000 0.784 16 N CB 1.080 39.556 38.487 -0.018 0.000 1.539 16 N HN 0.614 nan 8.380 nan 0.000 0.582 17 P HA 0.860 nan 4.420 nan 0.000 0.297 17 P C -0.015 177.210 177.300 -0.125 0.000 1.307 17 P CA -0.417 62.570 63.100 -0.190 0.000 0.773 17 P CB 1.355 32.809 31.700 -0.410 0.000 1.265 18 G N -1.405 107.304 108.800 -0.152 0.000 2.430 18 G HA2 0.439 4.393 3.960 -0.010 0.000 0.300 18 G HA3 0.439 4.393 3.960 -0.010 0.000 0.300 18 G C -3.403 171.457 174.900 -0.068 0.000 1.330 18 G CA -0.839 44.214 45.100 -0.079 0.000 0.813 18 G HN 0.274 nan 8.290 nan 0.000 0.487 19 P HA 0.472 nan 4.420 nan 0.000 0.271 19 P C 0.263 177.564 177.300 0.003 0.000 1.216 19 P CA 0.446 63.544 63.100 -0.004 0.000 0.771 19 P CB 1.434 33.133 31.700 -0.001 0.000 0.864 20 G N 0.756 109.579 108.800 0.038 0.000 2.684 20 G HA2 0.733 4.687 3.960 -0.010 0.000 0.290 20 G HA3 0.733 4.687 3.960 -0.010 0.000 0.290 20 G C -1.275 173.690 174.900 0.108 0.000 1.425 20 G CA -0.742 44.387 45.100 0.048 0.000 0.822 20 G HN 0.663 nan 8.290 nan 0.000 0.482 21 G N -1.579 107.279 108.800 0.098 0.000 2.608 21 G HA2 0.751 4.705 3.960 -0.010 0.000 0.291 21 G HA3 0.751 4.705 3.960 -0.010 0.000 0.291 21 G C -1.671 173.300 174.900 0.117 0.000 1.425 21 G CA -0.408 44.743 45.100 0.086 0.000 0.787 21 G HN 1.504 nan 8.290 nan 0.000 0.484 22 Y N -1.528 118.852 120.300 0.134 0.000 2.576 22 Y HA 0.866 5.410 4.550 -0.011 0.000 0.346 22 Y C 0.032 176.004 175.900 0.120 0.000 1.018 22 Y CA -1.620 56.547 58.100 0.111 0.000 1.050 22 Y CB 1.813 40.333 38.460 0.100 0.000 1.280 22 Y HN 0.917 nan 8.280 nan 0.000 0.474 23 G N 0.405 109.421 108.800 0.359 0.000 2.617 23 G HA2 0.753 4.707 3.960 -0.010 0.000 0.306 23 G HA3 0.753 4.707 3.960 -0.010 0.000 0.306 23 G C -1.919 173.197 174.900 0.361 0.000 1.360 23 G CA -0.681 44.603 45.100 0.307 0.000 0.983 23 G HN 1.150 nan 8.290 nan 0.000 0.496 24 A N 1.710 124.765 122.820 0.391 0.000 2.449 24 A HA 0.831 5.145 4.320 -0.010 0.000 0.302 24 A C -1.033 176.774 177.584 0.372 0.000 1.048 24 A CA -0.565 51.669 52.037 0.328 0.000 0.708 24 A CB 1.314 20.449 19.000 0.224 0.000 1.274 24 A HN 0.675 nan 8.150 nan 0.000 0.410 25 I N 1.937 122.707 120.570 0.332 0.000 2.406 25 I HA 0.419 4.583 4.170 -0.010 0.000 0.290 25 I C -0.792 175.527 176.117 0.337 0.000 0.999 25 I CA -0.447 61.049 61.300 0.327 0.000 1.124 25 I CB 1.859 40.028 38.000 0.281 0.000 1.289 25 I HN 0.614 nan 8.210 nan 0.000 0.441 26 L N 7.182 128.592 121.223 0.311 0.000 2.316 26 L HA 0.561 4.895 4.340 -0.010 0.000 0.280 26 L C -0.539 176.455 176.870 0.207 0.000 1.006 26 L CA -0.510 54.474 54.840 0.240 0.000 0.836 26 L CB 0.922 43.164 42.059 0.306 0.000 1.221 26 L HN 0.611 nan 8.230 nan 0.000 0.418 27 R N 3.855 124.470 120.500 0.192 0.000 2.393 27 R HA 0.463 4.796 4.340 -0.010 0.000 0.310 27 R C -1.974 174.453 176.300 0.210 0.000 0.968 27 R CA -0.444 55.770 56.100 0.189 0.000 0.867 27 R CB 1.339 31.769 30.300 0.216 0.000 1.124 27 R HN 0.581 nan 8.270 nan 0.000 0.450 28 Y N 2.501 122.824 120.300 0.038 0.000 2.358 28 Y HA 0.296 4.840 4.550 -0.010 0.000 0.324 28 Y C -0.181 175.730 175.900 0.018 0.000 1.123 28 Y CA 0.099 58.210 58.100 0.019 0.000 1.067 28 Y CB 1.366 39.834 38.460 0.014 0.000 1.230 28 Y HN 0.896 nan 8.280 nan 0.000 0.429 29 R N 2.580 122.797 120.500 -0.470 0.000 3.422 29 R HA -0.025 4.309 4.340 -0.010 0.000 0.267 29 R C 1.536 177.705 176.300 -0.218 0.000 1.074 29 R CA 1.779 57.595 56.100 -0.474 0.000 0.718 29 R CB -2.939 26.869 30.300 -0.819 0.000 1.157 29 R HN 2.707 nan 8.270 nan 0.000 0.440 30 G N -1.959 106.779 108.800 -0.104 0.000 2.196 30 G HA2 -0.345 3.608 3.960 -0.010 0.000 0.268 30 G HA3 -0.345 3.608 3.960 -0.010 0.000 0.268 30 G C 0.387 175.269 174.900 -0.030 0.000 0.975 30 G CA 0.989 46.061 45.100 -0.047 0.000 0.648 30 G HN 1.180 nan 8.290 nan 0.000 0.538 31 R N 0.578 121.057 120.500 -0.036 0.000 2.407 31 R HA 0.567 4.901 4.340 -0.010 0.000 0.303 31 R C -0.252 176.080 176.300 0.053 0.000 0.981 31 R CA -0.524 55.576 56.100 0.001 0.000 0.905 31 R CB 1.211 31.507 30.300 -0.008 0.000 1.099 31 R HN 0.407 nan 8.270 nan 0.000 0.459 32 E N 2.134 122.360 120.200 0.044 0.000 2.195 32 E HA 0.289 4.632 4.350 -0.010 0.000 0.271 32 E C -0.883 175.737 176.600 0.034 0.000 0.923 32 E CA -0.790 55.647 56.400 0.062 0.000 0.790 32 E CB 2.561 32.289 29.700 0.047 0.000 1.155 32 E HN 0.174 nan 8.360 nan 0.000 0.402 33 K N 1.346 121.774 120.400 0.048 0.000 2.324 33 K HA 0.387 4.701 4.320 -0.010 0.000 0.253 33 K C -1.169 175.373 176.600 -0.097 0.000 0.932 33 K CA -0.421 55.820 56.287 -0.075 0.000 0.799 33 K CB 1.899 34.341 32.500 -0.096 0.000 1.154 33 K HN 0.377 nan 8.250 nan 0.000 0.425 34 T N 3.284 117.693 114.554 -0.242 0.000 2.823 34 T HA 0.544 4.887 4.350 -0.010 0.000 0.279 34 T C -1.040 173.485 174.700 -0.293 0.000 0.998 34 T CA -0.405 61.630 62.100 -0.109 0.000 0.994 34 T CB 0.391 69.232 68.868 -0.044 0.000 0.960 34 T HN 0.287 nan 8.240 nan 0.000 0.448 35 F N 1.063 121.089 119.950 0.126 0.000 2.565 35 F HA 0.713 5.234 4.527 -0.010 0.000 0.313 35 F C 0.444 176.369 175.800 0.209 0.000 1.091 35 F CA -0.798 57.312 58.000 0.184 0.000 0.915 35 F CB 2.337 41.485 39.000 0.247 0.000 1.208 35 F HN 0.489 nan 8.300 nan 0.000 0.453 36 S N 1.747 117.589 115.700 0.236 0.000 2.560 36 S HA 0.857 5.321 4.470 -0.010 0.000 0.283 36 S C -1.701 172.680 174.600 -0.365 0.000 1.141 36 S CA -0.297 57.806 58.200 -0.161 0.000 0.902 36 S CB 1.297 64.459 63.200 -0.064 0.000 1.104 36 S HN 1.176 nan 8.310 nan 0.000 0.454 37 A N 2.320 124.660 122.820 -0.799 0.000 2.604 37 A HA 0.884 5.198 4.320 -0.010 0.000 0.295 37 A C -0.240 177.139 177.584 -0.342 0.000 1.067 37 A CA -0.231 51.532 52.037 -0.457 0.000 0.683 37 A CB 1.204 20.041 19.000 -0.270 0.000 1.281 37 A HN 1.339 nan 8.150 nan 0.000 0.407 38 G N -0.237 108.427 108.800 -0.226 0.000 2.448 38 G HA2 0.626 4.579 3.960 -0.010 0.000 0.324 38 G HA3 0.626 4.579 3.960 -0.010 0.000 0.324 38 G C -1.525 173.262 174.900 -0.187 0.000 1.203 38 G CA -0.364 44.687 45.100 -0.082 0.000 0.954 38 G HN 0.484 nan 8.290 nan 0.000 0.480 39 Y N -0.108 120.175 120.300 -0.028 0.000 2.468 39 Y HA 0.373 4.917 4.550 -0.010 0.000 0.342 39 Y C 1.790 177.674 175.900 -0.026 0.000 1.021 39 Y CA -0.512 57.581 58.100 -0.012 0.000 1.079 39 Y CB 2.402 40.864 38.460 0.004 0.000 1.226 39 Y HN 0.649 nan 8.280 nan 0.000 0.460 40 T N -1.423 113.186 114.554 0.092 0.000 2.942 40 T HA 0.030 4.374 4.350 -0.010 0.000 0.265 40 T C 0.662 175.381 174.700 0.031 0.000 1.062 40 T CA 0.626 62.751 62.100 0.041 0.000 1.139 40 T CB 0.147 69.029 68.868 0.024 0.000 0.883 40 T HN 0.508 nan 8.240 nan 0.000 0.468 41 R N 0.281 120.804 120.500 0.039 0.000 2.569 41 R HA 0.522 4.856 4.340 -0.010 0.000 0.293 41 R C -1.383 174.808 176.300 -0.182 0.000 1.186 41 R CA -0.153 55.914 56.100 -0.054 0.000 0.956 41 R CB 1.701 32.001 30.300 -0.001 0.000 1.196 41 R HN 0.220 nan 8.270 nan 0.000 0.444 42 T N 0.634 115.001 114.554 -0.313 0.000 2.648 42 T HA 0.519 4.863 4.350 -0.010 0.000 0.304 42 T C -1.222 173.212 174.700 -0.443 0.000 1.312 42 T CA -0.144 61.701 62.100 -0.424 0.000 1.023 42 T CB 1.545 70.291 68.868 -0.204 0.000 1.612 42 T HN 0.605 nan 8.240 nan 0.000 0.487 43 T N -0.606 113.757 114.554 -0.318 0.000 2.887 43 T HA 0.478 4.822 4.350 -0.010 0.000 0.292 43 T C 0.811 175.430 174.700 -0.135 0.000 1.087 43 T CA -0.562 61.410 62.100 -0.212 0.000 1.009 43 T CB 1.550 70.319 68.868 -0.165 0.000 1.203 43 T HN 0.495 nan 8.240 nan 0.000 0.518 44 N N 0.495 119.133 118.700 -0.103 0.000 2.084 44 N HA -0.087 4.647 4.740 -0.010 0.000 0.190 44 N C 1.755 177.211 175.510 -0.089 0.000 1.030 44 N CA 1.876 54.885 53.050 -0.068 0.000 0.849 44 N CB -0.396 38.062 38.487 -0.048 0.000 1.012 44 N HN 0.692 nan 8.380 nan 0.000 0.423 45 N N -0.385 118.210 118.700 -0.175 0.000 2.149 45 N HA -0.113 4.620 4.740 -0.010 0.000 0.188 45 N C 1.557 176.967 175.510 -0.167 0.000 1.019 45 N CA 0.733 53.603 53.050 -0.299 0.000 0.857 45 N CB 0.002 38.017 38.487 -0.786 0.000 0.997 45 N HN 0.244 nan 8.380 nan 0.000 0.426 46 R N 0.107 120.519 120.500 -0.147 0.000 2.115 46 R HA 0.041 4.375 4.340 -0.010 0.000 0.230 46 R C 1.979 178.201 176.300 -0.130 0.000 1.111 46 R CA 0.901 56.926 56.100 -0.125 0.000 0.976 46 R CB -0.028 30.201 30.300 -0.117 0.000 0.870 46 R HN 0.257 nan 8.270 nan 0.000 0.445 47 M N 0.334 119.878 119.600 -0.093 0.000 2.254 47 M HA -0.080 4.393 4.480 -0.010 0.000 0.265 47 M C 1.677 177.988 176.300 0.019 0.000 1.066 47 M CA 1.529 56.816 55.300 -0.021 0.000 1.123 47 M CB -0.499 32.126 32.600 0.042 0.000 1.388 47 M HN 0.129 nan 8.290 nan 0.000 0.425 48 E N 0.524 120.735 120.200 0.018 0.000 2.077 48 E HA -0.139 4.205 4.350 -0.010 0.000 0.193 48 E C 2.153 178.761 176.600 0.014 0.000 0.989 48 E CA 1.022 57.457 56.400 0.059 0.000 0.800 48 E CB -0.133 29.630 29.700 0.105 0.000 0.746 48 E HN 0.417 nan 8.360 nan 0.000 0.452 49 L N -0.061 121.128 121.223 -0.057 0.000 2.027 49 L HA -0.156 4.178 4.340 -0.010 0.000 0.206 49 L C 2.529 179.296 176.870 -0.172 0.000 1.074 49 L CA 0.681 55.423 54.840 -0.164 0.000 0.745 49 L CB -0.232 41.636 42.059 -0.320 0.000 0.898 49 L HN 0.227 nan 8.230 nan 0.000 0.433 50 M N 0.171 119.656 119.600 -0.192 0.000 2.108 50 M HA -0.186 4.287 4.480 -0.010 0.000 0.261 50 M C 2.294 178.311 176.300 -0.472 0.000 1.066 50 M CA 2.032 57.160 55.300 -0.287 0.000 1.107 50 M CB -0.501 31.942 32.600 -0.262 0.000 1.356 50 M HN 0.215 nan 8.290 nan 0.000 0.406 51 A N -0.009 122.586 122.820 -0.374 0.000 1.892 51 A HA -0.184 4.129 4.320 -0.010 0.000 0.218 51 A C 2.172 179.599 177.584 -0.262 0.000 1.188 51 A CA 2.235 54.051 52.037 -0.368 0.000 0.631 51 A CB -1.150 17.853 19.000 0.004 0.000 0.822 51 A HN 0.614 nan 8.150 nan 0.000 0.447 52 I N -0.653 119.832 120.570 -0.142 0.000 2.286 52 I HA -0.185 3.978 4.170 -0.010 0.000 0.245 52 I C 2.264 178.293 176.117 -0.147 0.000 1.104 52 I CA 0.923 62.168 61.300 -0.091 0.000 1.397 52 I CB -0.328 37.703 38.000 0.052 0.000 1.072 52 I HN 0.280 nan 8.210 nan 0.000 0.417 53 I N 0.298 120.771 120.570 -0.162 0.000 2.163 53 I HA -0.284 3.880 4.170 -0.010 0.000 0.243 53 I C 2.523 178.509 176.117 -0.218 0.000 1.085 53 I CA 1.413 62.621 61.300 -0.154 0.000 1.347 53 I CB -0.322 37.590 38.000 -0.148 0.000 1.044 53 I HN 0.033 nan 8.210 nan 0.000 0.408 54 V N 0.727 120.442 119.914 -0.331 0.000 2.453 54 V HA -0.228 3.886 4.120 -0.010 0.000 0.247 54 V C 2.610 178.375 176.094 -0.550 0.000 1.048 54 V CA 1.791 63.861 62.300 -0.385 0.000 1.049 54 V CB -0.805 30.740 31.823 -0.464 0.000 0.672 54 V HN 0.477 nan 8.190 nan 0.000 0.457 55 A N -0.117 122.385 122.820 -0.530 0.000 1.855 55 A HA -0.134 4.180 4.320 -0.010 0.000 0.215 55 A C 2.194 179.549 177.584 -0.381 0.000 1.191 55 A CA 1.688 53.393 52.037 -0.554 0.000 0.613 55 A CB -0.536 18.281 19.000 -0.306 0.000 0.829 55 A HN 0.474 nan 8.150 nan 0.000 0.442 56 L N -0.711 120.349 121.223 -0.273 0.000 2.083 56 L HA -0.183 4.150 4.340 -0.010 0.000 0.209 56 L C 2.516 179.306 176.870 -0.133 0.000 1.083 56 L CA 1.472 56.186 54.840 -0.209 0.000 0.752 56 L CB -0.574 41.414 42.059 -0.120 0.000 0.899 56 L HN 0.473 nan 8.230 nan 0.000 0.433 57 E N 0.100 120.219 120.200 -0.135 0.000 2.265 57 E HA -0.187 4.156 4.350 -0.010 0.000 0.196 57 E C 2.200 178.750 176.600 -0.082 0.000 0.996 57 E CA 0.873 57.225 56.400 -0.079 0.000 0.832 57 E CB -0.075 29.576 29.700 -0.082 0.000 0.756 57 E HN 0.495 nan 8.360 nan 0.000 0.491 58 A N 0.954 123.673 122.820 -0.168 0.000 2.067 58 A HA -0.056 4.258 4.320 -0.010 0.000 0.219 58 A C 1.136 178.701 177.584 -0.030 0.000 1.158 58 A CA 0.439 52.426 52.037 -0.083 0.000 0.661 58 A CB -0.280 18.633 19.000 -0.144 0.000 0.801 58 A HN 0.089 nan 8.150 nan 0.000 0.452 59 L N -0.525 120.652 121.223 -0.076 0.000 2.367 59 L HA 0.342 4.676 4.340 -0.010 0.000 0.275 59 L C 1.524 178.401 176.870 0.012 0.000 1.129 59 L CA 0.050 54.844 54.840 -0.077 0.000 0.839 59 L CB 0.953 42.879 42.059 -0.222 0.000 1.133 59 L HN 0.290 nan 8.230 nan 0.000 0.453 60 K N 3.277 123.672 120.400 -0.008 0.000 2.358 60 K HA 0.174 4.488 4.320 -0.010 0.000 0.200 60 K C 0.342 176.931 176.600 -0.018 0.000 1.030 60 K CA 0.356 56.641 56.287 -0.003 0.000 1.097 60 K CB 0.209 32.700 32.500 -0.014 0.000 0.862 60 K HN 0.835 nan 8.250 nan 0.000 0.534 61 E N -1.195 119.004 120.200 -0.002 0.000 2.408 61 E HA 0.357 4.701 4.350 -0.010 0.000 0.275 61 E C -1.294 175.371 176.600 0.109 0.000 0.935 61 E CA -0.946 55.426 56.400 -0.047 0.000 0.775 61 E CB 0.646 30.297 29.700 -0.082 0.000 1.277 61 E HN 0.407 nan 8.360 nan 0.000 0.455 62 H N -0.224 118.879 119.070 0.055 0.000 2.964 62 H HA 0.231 4.780 4.556 -0.011 0.000 0.328 62 H C -0.547 174.870 175.328 0.148 0.000 1.030 62 H CA -0.331 55.769 56.048 0.086 0.000 1.445 62 H CB 0.546 30.296 29.762 -0.020 0.000 1.449 62 H HN 0.358 nan 8.280 nan 0.000 0.581 63 C N 2.515 122.084 119.300 0.449 0.000 2.971 63 C HA 0.216 4.670 4.460 -0.010 0.000 0.310 63 C C -0.138 174.901 174.990 0.082 0.000 1.285 63 C CA -0.921 58.175 59.018 0.130 0.000 1.593 63 C CB 1.821 29.515 27.740 -0.077 0.000 2.076 63 C HN 0.785 nan 8.230 nan 0.000 0.472 64 E N 0.968 121.171 120.200 0.004 0.000 2.130 64 E HA 0.489 4.833 4.350 -0.010 0.000 0.284 64 E C -1.055 175.485 176.600 -0.100 0.000 1.018 64 E CA -0.094 56.285 56.400 -0.036 0.000 0.817 64 E CB 1.032 30.719 29.700 -0.023 0.000 1.078 64 E HN 0.374 nan 8.360 nan 0.000 0.396 65 V N 4.965 124.783 119.914 -0.161 0.000 2.555 65 V HA 0.389 4.503 4.120 -0.010 0.000 0.302 65 V C -0.119 175.801 176.094 -0.290 0.000 1.038 65 V CA -0.762 61.387 62.300 -0.251 0.000 0.887 65 V CB 1.554 33.171 31.823 -0.344 0.000 0.991 65 V HN 0.587 nan 8.190 nan 0.000 0.434 66 I N 5.341 125.732 120.570 -0.299 0.000 2.328 66 I HA 0.419 4.583 4.170 -0.010 0.000 0.287 66 I C -0.560 175.280 176.117 -0.461 0.000 1.012 66 I CA -0.197 60.898 61.300 -0.341 0.000 1.195 66 I CB 1.261 39.113 38.000 -0.247 0.000 1.350 66 I HN 0.345 nan 8.210 nan 0.000 0.464 67 L N 5.607 126.500 121.223 -0.551 0.000 2.287 67 L HA 0.426 4.759 4.340 -0.010 0.000 0.287 67 L C 0.006 176.624 176.870 -0.420 0.000 1.022 67 L CA -0.182 54.310 54.840 -0.581 0.000 0.814 67 L CB 1.663 43.180 42.059 -0.904 0.000 1.217 67 L HN 0.573 nan 8.230 nan 0.000 0.420 68 S N 2.992 118.485 115.700 -0.345 0.000 2.530 68 S HA 0.660 5.124 4.470 -0.010 0.000 0.322 68 S C -0.625 173.999 174.600 0.040 0.000 1.085 68 S CA -0.335 57.769 58.200 -0.160 0.000 1.096 68 S CB 1.324 64.432 63.200 -0.154 0.000 0.988 68 S HN 0.662 nan 8.310 nan 0.000 0.466 69 T N 2.089 116.718 114.554 0.125 0.000 2.923 69 T HA 0.398 4.742 4.350 -0.010 0.000 0.311 69 T C -0.794 174.057 174.700 0.253 0.000 1.183 69 T CA -0.609 61.626 62.100 0.225 0.000 1.020 69 T CB 1.472 70.527 68.868 0.312 0.000 1.165 69 T HN 0.691 nan 8.240 nan 0.000 0.482 70 D N 1.679 122.198 120.400 0.199 0.000 2.388 70 D HA 0.166 4.800 4.640 -0.010 0.000 0.221 70 D C 0.494 176.881 176.300 0.146 0.000 1.133 70 D CA -0.227 53.865 54.000 0.153 0.000 0.831 70 D CB 0.125 40.970 40.800 0.075 0.000 0.962 70 D HN 0.272 nan 8.370 nan 0.000 0.502 71 S N 0.498 116.315 115.700 0.194 0.000 2.455 71 S HA 0.018 4.482 4.470 -0.010 0.000 0.278 71 S C 1.073 175.721 174.600 0.080 0.000 1.216 71 S CA -0.455 57.838 58.200 0.156 0.000 1.055 71 S CB 1.163 64.482 63.200 0.199 0.000 0.939 71 S HN 0.298 nan 8.310 nan 0.000 0.494 72 Q N 4.471 124.299 119.800 0.047 0.000 2.079 72 Q HA -0.177 4.157 4.340 -0.010 0.000 0.200 72 Q C 1.305 177.280 176.000 -0.043 0.000 0.974 72 Q CA 1.617 57.392 55.803 -0.048 0.000 0.840 72 Q CB -0.276 28.462 28.738 -0.000 0.000 0.898 72 Q HN 0.987 nan 8.270 nan 0.000 0.430 73 Y N 0.632 120.930 120.300 -0.003 0.000 2.097 73 Y HA -0.277 4.265 4.550 -0.013 0.000 0.282 73 Y C 2.058 178.021 175.900 0.106 0.000 1.152 73 Y CA 1.909 60.078 58.100 0.115 0.000 1.136 73 Y CB -0.511 38.074 38.460 0.208 0.000 0.975 73 Y HN -0.042 nan 8.280 nan 0.000 0.498 74 V N 1.148 121.122 119.914 0.100 0.000 2.343 74 V HA -0.310 3.804 4.120 -0.010 0.000 0.247 74 V C 2.561 178.484 176.094 -0.285 0.000 1.051 74 V CA 2.264 64.589 62.300 0.043 0.000 1.036 74 V CB -0.816 31.091 31.823 0.140 0.000 0.654 74 V HN 0.382 nan 8.190 nan 0.000 0.451 75 R N -0.017 120.118 120.500 -0.609 0.000 2.070 75 R HA -0.212 4.122 4.340 -0.010 0.000 0.233 75 R C 2.436 178.097 176.300 -1.066 0.000 1.137 75 R CA 2.043 57.301 56.100 -1.403 0.000 0.945 75 R CB -0.278 29.046 30.300 -1.628 0.000 0.845 75 R HN 0.611 nan 8.270 nan 0.000 0.430 76 Q N -0.588 118.641 119.800 -0.950 0.000 2.045 76 Q HA -0.146 4.188 4.340 -0.010 0.000 0.206 76 Q C 2.172 177.188 176.000 -1.639 0.000 0.991 76 Q CA 1.648 56.663 55.803 -1.314 0.000 0.851 76 Q CB -0.431 27.349 28.738 -1.597 0.000 0.911 76 Q HN 0.585 nan 8.270 nan 0.000 0.418 77 G N 1.360 109.341 108.800 -1.365 0.000 2.476 77 G HA2 -0.252 3.701 3.960 -0.010 0.000 0.218 77 G HA3 -0.252 3.701 3.960 -0.010 0.000 0.218 77 G C 1.393 175.765 174.900 -0.879 0.000 1.164 77 G CA 0.838 45.270 45.100 -1.113 0.000 0.768 77 G HN 0.164 nan 8.290 nan 0.000 0.560 78 I N 1.701 121.922 120.570 -0.582 0.000 2.286 78 I HA -0.083 4.081 4.170 -0.010 0.000 0.245 78 I C 3.051 178.913 176.117 -0.425 0.000 1.104 78 I CA 2.033 63.080 61.300 -0.422 0.000 1.397 78 I CB -1.284 36.432 38.000 -0.472 0.000 1.072 78 I HN 0.397 nan 8.210 nan 0.000 0.417 79 T N -2.816 111.434 114.554 -0.506 0.000 3.051 79 T HA 0.065 4.409 4.350 -0.010 0.000 0.255 79 T C 1.564 176.081 174.700 -0.306 0.000 1.085 79 T CA 0.391 62.297 62.100 -0.324 0.000 1.109 79 T CB 0.337 68.980 68.868 -0.376 0.000 0.921 79 T HN 0.344 nan 8.240 nan 0.000 0.488 80 Q N -1.014 118.458 119.800 -0.546 0.000 2.652 80 Q HA 0.252 4.585 4.340 -0.010 0.000 0.211 80 Q C 1.861 177.603 176.000 -0.430 0.000 0.858 80 Q CA -0.031 55.472 55.803 -0.500 0.000 0.895 80 Q CB 0.252 28.564 28.738 -0.710 0.000 1.194 80 Q HN 0.419 nan 8.270 nan 0.000 0.645 81 W N 1.116 121.953 121.300 -0.772 0.000 2.481 81 W HA 0.156 4.813 4.660 -0.005 0.000 0.293 81 W C 1.987 177.631 176.519 -1.458 0.000 1.201 81 W CA -0.061 56.506 57.345 -1.296 0.000 1.328 81 W CB -0.792 27.461 29.460 -2.012 0.000 1.112 81 W HN 0.156 nan 8.180 nan 0.000 0.546 82 I N 0.593 120.554 120.570 -1.014 0.000 2.264 82 I HA -0.364 3.800 4.170 -0.010 0.000 0.248 82 I C 2.281 178.105 176.117 -0.488 0.000 1.111 82 I CA 1.846 62.741 61.300 -0.675 0.000 1.382 82 I CB -0.218 37.519 38.000 -0.439 0.000 1.060 82 I HN -0.053 nan 8.210 nan 0.000 0.418 83 H N 0.765 119.619 119.070 -0.360 0.000 2.289 83 H HA -0.174 4.375 4.556 -0.011 0.000 0.296 83 H C 2.018 177.197 175.328 -0.249 0.000 1.091 83 H CA 2.268 58.169 56.048 -0.245 0.000 1.274 83 H CB -0.152 29.487 29.762 -0.204 0.000 1.364 83 H HN 0.379 nan 8.280 nan 0.000 0.490 84 N N -0.534 118.075 118.700 -0.153 0.000 2.300 84 N HA -0.132 4.602 4.740 -0.010 0.000 0.179 84 N C 1.472 176.906 175.510 -0.127 0.000 1.016 84 N CA 0.550 53.516 53.050 -0.140 0.000 0.876 84 N CB -0.153 38.254 38.487 -0.133 0.000 0.979 84 N HN 0.398 nan 8.380 nan 0.000 0.432 85 W N 2.298 123.366 121.300 -0.387 0.000 2.318 85 W HA -0.082 4.577 4.660 -0.002 0.000 0.313 85 W C 2.094 178.094 176.519 -0.866 0.000 1.221 85 W CA 0.778 57.746 57.345 -0.629 0.000 1.266 85 W CB -0.741 28.187 29.460 -0.887 0.000 1.150 85 W HN 0.152 nan 8.180 nan 0.000 0.496 86 K N 0.095 120.114 120.400 -0.636 0.000 2.097 86 K HA -0.145 4.169 4.320 -0.010 0.000 0.205 86 K C 1.952 178.402 176.600 -0.250 0.000 1.050 86 K CA 1.360 57.300 56.287 -0.579 0.000 0.938 86 K CB -0.343 31.981 32.500 -0.293 0.000 0.718 86 K HN 0.074 nan 8.250 nan 0.000 0.442 87 K N 0.343 120.646 120.400 -0.160 0.000 2.147 87 K HA -0.065 4.249 4.320 -0.010 0.000 0.205 87 K C 1.579 178.140 176.600 -0.066 0.000 1.049 87 K CA 0.883 57.121 56.287 -0.081 0.000 0.936 87 K CB 0.108 32.571 32.500 -0.062 0.000 0.722 87 K HN -0.014 nan 8.250 nan 0.000 0.446 88 R N -0.088 120.363 120.500 -0.082 0.000 2.356 88 R HA 0.081 4.415 4.340 -0.010 0.000 0.234 88 R C 0.596 176.878 176.300 -0.031 0.000 0.929 88 R CA 0.423 56.498 56.100 -0.042 0.000 1.084 88 R CB 0.003 30.292 30.300 -0.018 0.000 1.105 88 R HN 0.383 nan 8.270 nan 0.000 0.515 89 G N 1.106 109.877 108.800 -0.048 0.000 2.273 89 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.280 89 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.280 89 G C -0.282 174.715 174.900 0.163 0.000 1.047 89 G CA 0.316 45.452 45.100 0.059 0.000 0.869 89 G HN 0.545 nan 8.290 nan 0.000 0.502 90 W N -2.172 119.123 121.300 -0.008 0.000 4.949 90 W HA -0.170 4.480 4.660 -0.017 0.000 0.380 90 W C 0.719 177.137 176.519 -0.168 0.000 1.446 90 W CA 1.171 58.454 57.345 -0.103 0.000 0.869 90 W CB -1.424 27.986 29.460 -0.083 0.000 2.591 90 W HN 0.554 nan 8.180 nan 0.000 1.398 91 K N -0.666 119.731 120.400 -0.005 0.000 2.502 91 K HA 0.509 4.823 4.320 -0.010 0.000 0.257 91 K C 0.540 177.109 176.600 -0.051 0.000 0.938 91 K CA -0.503 55.764 56.287 -0.032 0.000 0.819 91 K CB 2.011 34.513 32.500 0.004 0.000 1.333 91 K HN -0.122 nan 8.250 nan 0.000 0.434 92 T N -1.397 113.120 114.554 -0.062 0.000 2.770 92 T HA 0.272 4.616 4.350 -0.010 0.000 0.281 92 T C 1.402 176.090 174.700 -0.020 0.000 0.981 92 T CA -0.288 61.792 62.100 -0.034 0.000 0.955 92 T CB 1.024 69.861 68.868 -0.051 0.000 1.060 92 T HN 0.595 nan 8.240 nan 0.000 0.531 93 A N 0.851 123.662 122.820 -0.016 0.000 2.024 93 A HA -0.093 4.221 4.320 -0.010 0.000 0.220 93 A C 1.774 179.349 177.584 -0.016 0.000 1.164 93 A CA 1.672 53.700 52.037 -0.015 0.000 0.643 93 A CB -1.087 17.903 19.000 -0.017 0.000 0.806 93 A HN 0.939 nan 8.150 nan 0.000 0.451 94 D N -1.966 118.422 120.400 -0.020 0.000 2.349 94 D HA -0.006 4.628 4.640 -0.010 0.000 0.224 94 D C 0.433 176.722 176.300 -0.018 0.000 1.029 94 D CA 0.353 54.341 54.000 -0.019 0.000 0.879 94 D CB -0.084 40.703 40.800 -0.022 0.000 0.906 94 D HN 0.187 nan 8.370 nan 0.000 0.528 95 K N -0.567 119.822 120.400 -0.018 0.000 3.391 95 K HA -0.163 4.151 4.320 -0.010 0.000 0.307 95 K C -0.429 176.160 176.600 -0.018 0.000 1.304 95 K CA 0.537 56.815 56.287 -0.014 0.000 0.904 95 K CB -1.844 30.651 32.500 -0.010 0.000 1.293 95 K HN 0.458 nan 8.250 nan 0.000 0.470 96 K N 0.855 121.239 120.400 -0.028 0.000 2.118 96 K HA 0.299 4.613 4.320 -0.010 0.000 0.264 96 K C -2.454 174.120 176.600 -0.043 0.000 1.000 96 K CA -1.920 54.347 56.287 -0.034 0.000 0.929 96 K CB 0.575 33.051 32.500 -0.039 0.000 1.021 96 K HN -0.223 nan 8.250 nan 0.000 0.463 97 P HA -0.093 nan 4.420 nan 0.000 0.264 97 P C -0.415 176.830 177.300 -0.093 0.000 1.193 97 P CA -0.265 62.807 63.100 -0.047 0.000 0.763 97 P CB 0.340 32.014 31.700 -0.044 0.000 0.810 98 V N 1.439 121.260 119.914 -0.155 0.000 2.814 98 V HA -0.006 4.108 4.120 -0.010 0.000 0.307 98 V C 0.602 176.593 176.094 -0.172 0.000 1.089 98 V CA -0.378 61.730 62.300 -0.321 0.000 1.212 98 V CB -0.183 31.165 31.823 -0.791 0.000 0.912 98 V HN 0.444 nan 8.190 nan 0.000 0.497 99 K N 4.146 124.481 120.400 -0.108 0.000 2.448 99 K HA 0.018 4.331 4.320 -0.010 0.000 0.278 99 K C 0.634 177.333 176.600 0.166 0.000 1.009 99 K CA 0.564 56.873 56.287 0.037 0.000 0.995 99 K CB -0.113 32.446 32.500 0.098 0.000 0.917 99 K HN 1.029 nan 8.250 nan 0.000 0.481 100 N N 1.601 120.381 118.700 0.134 0.000 2.725 100 N HA -0.211 4.523 4.740 -0.010 0.000 0.249 100 N C 0.708 176.329 175.510 0.185 0.000 1.103 100 N CA 0.874 54.019 53.050 0.158 0.000 0.707 100 N CB -1.656 36.964 38.487 0.221 0.000 1.043 100 N HN 0.472 nan 8.380 nan 0.000 0.553 101 V N 1.120 121.075 119.914 0.067 0.000 2.332 101 V HA -0.306 3.808 4.120 -0.010 0.000 0.248 101 V C 2.286 178.288 176.094 -0.154 0.000 1.055 101 V CA 2.847 65.108 62.300 -0.065 0.000 1.038 101 V CB -0.147 31.584 31.823 -0.154 0.000 0.651 101 V HN 0.531 nan 8.190 nan 0.000 0.450 102 D N 0.041 120.379 120.400 -0.105 0.000 2.106 102 D HA -0.283 4.351 4.640 -0.010 0.000 0.191 102 D C 2.050 178.293 176.300 -0.095 0.000 0.997 102 D CA 2.491 56.426 54.000 -0.109 0.000 0.834 102 D CB -0.828 39.930 40.800 -0.070 0.000 0.956 102 D HN 0.521 nan 8.370 nan 0.000 0.448 103 L N -1.490 119.687 121.223 -0.076 0.000 2.109 103 L HA -0.033 4.301 4.340 -0.010 0.000 0.207 103 L C 2.858 179.680 176.870 -0.080 0.000 1.086 103 L CA 0.924 55.695 54.840 -0.114 0.000 0.760 103 L CB -0.610 41.340 42.059 -0.182 0.000 0.910 103 L HN 0.084 nan 8.230 nan 0.000 0.437 104 W N 0.583 121.875 121.300 -0.014 0.000 2.363 104 W HA -0.192 4.460 4.660 -0.014 0.000 0.296 104 W C 2.785 179.262 176.519 -0.070 0.000 1.212 104 W CA 0.737 58.117 57.345 0.058 0.000 1.260 104 W CB -0.127 29.460 29.460 0.212 0.000 1.131 104 W HN 0.170 nan 8.180 nan 0.000 0.530 105 Q N -0.156 119.571 119.800 -0.122 0.000 2.119 105 Q HA -0.188 4.146 4.340 -0.010 0.000 0.201 105 Q C 2.235 178.204 176.000 -0.051 0.000 0.972 105 Q CA 1.297 56.947 55.803 -0.256 0.000 0.847 105 Q CB -0.376 28.058 28.738 -0.508 0.000 0.903 105 Q HN 0.298 nan 8.270 nan 0.000 0.433 106 R N 0.558 121.031 120.500 -0.045 0.000 2.115 106 R HA -0.152 4.181 4.340 -0.010 0.000 0.230 106 R C 2.157 178.473 176.300 0.027 0.000 1.111 106 R CA 0.797 56.886 56.100 -0.018 0.000 0.976 106 R CB -0.125 30.150 30.300 -0.042 0.000 0.870 106 R HN 0.199 nan 8.270 nan 0.000 0.445 107 L N 1.125 122.388 121.223 0.066 0.000 2.056 107 L HA -0.114 4.220 4.340 -0.010 0.000 0.207 107 L C 1.654 178.638 176.870 0.190 0.000 1.078 107 L CA 2.220 57.134 54.840 0.122 0.000 0.749 107 L CB -0.683 41.465 42.059 0.149 0.000 0.901 107 L HN 0.177 nan 8.230 nan 0.000 0.433 108 D N -0.617 119.928 120.400 0.241 0.000 2.144 108 D HA -0.165 4.469 4.640 -0.010 0.000 0.199 108 D C 2.140 178.535 176.300 0.158 0.000 0.984 108 D CA 1.302 55.454 54.000 0.253 0.000 0.834 108 D CB 0.018 41.021 40.800 0.338 0.000 0.955 108 D HN 0.457 nan 8.370 nan 0.000 0.465 109 A N 0.638 123.524 122.820 0.110 0.000 1.865 109 A HA -0.074 4.239 4.320 -0.010 0.000 0.217 109 A C 2.416 180.036 177.584 0.060 0.000 1.191 109 A CA 2.540 54.617 52.037 0.068 0.000 0.623 109 A CB -1.273 17.751 19.000 0.039 0.000 0.826 109 A HN 0.332 nan 8.150 nan 0.000 0.444 110 A N -0.554 122.309 122.820 0.073 0.000 1.933 110 A HA 0.001 4.315 4.320 -0.010 0.000 0.218 110 A C 2.160 179.820 177.584 0.127 0.000 1.175 110 A CA 1.430 53.520 52.037 0.089 0.000 0.628 110 A CB -0.577 18.465 19.000 0.069 0.000 0.814 110 A HN 0.489 nan 8.150 nan 0.000 0.444 111 L N -0.753 120.552 121.223 0.136 0.000 2.083 111 L HA -0.131 4.203 4.340 -0.010 0.000 0.209 111 L C 2.747 179.661 176.870 0.073 0.000 1.083 111 L CA 1.064 55.992 54.840 0.147 0.000 0.752 111 L CB -0.801 41.397 42.059 0.231 0.000 0.899 111 L HN 0.494 nan 8.230 nan 0.000 0.433 112 G N -1.002 107.822 108.800 0.041 0.000 2.470 112 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.220 112 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.220 112 G C 1.423 176.237 174.900 -0.144 0.000 1.121 112 G CA 0.162 45.248 45.100 -0.022 0.000 0.766 112 G HN 0.336 nan 8.290 nan 0.000 0.553 113 Q N 0.137 119.792 119.800 -0.242 0.000 2.403 113 Q HA 0.103 4.436 4.340 -0.010 0.000 0.203 113 Q C -0.042 175.413 176.000 -0.908 0.000 0.932 113 Q CA 0.498 55.983 55.803 -0.530 0.000 0.945 113 Q CB 0.364 28.811 28.738 -0.485 0.000 1.045 113 Q HN 0.579 nan 8.270 nan 0.000 0.511 114 H N -0.529 118.472 119.070 -0.115 0.000 2.985 114 H HA 0.336 4.886 4.556 -0.011 0.000 0.360 114 H C -0.562 174.701 175.328 -0.109 0.000 1.221 114 H CA -0.647 55.335 56.048 -0.109 0.000 1.121 114 H CB 0.961 30.663 29.762 -0.100 0.000 1.854 114 H HN -0.049 nan 8.280 nan 0.000 0.551 115 Q N 1.601 121.419 119.800 0.030 0.000 2.421 115 Q HA 0.424 4.758 4.340 -0.010 0.000 0.242 115 Q C -0.226 175.734 176.000 -0.067 0.000 1.024 115 Q CA -0.150 55.640 55.803 -0.021 0.000 0.891 115 Q CB 0.975 29.701 28.738 -0.021 0.000 1.222 115 Q HN 0.299 nan 8.270 nan 0.000 0.483 116 I N 2.631 123.140 120.570 -0.102 0.000 2.339 116 I HA 0.292 4.456 4.170 -0.010 0.000 0.290 116 I C -0.127 175.833 176.117 -0.260 0.000 0.994 116 I CA -0.664 60.473 61.300 -0.272 0.000 1.191 116 I CB 1.435 39.195 38.000 -0.401 0.000 1.343 116 I HN 0.329 nan 8.210 nan 0.000 0.458 117 K N 6.543 126.760 120.400 -0.305 0.000 2.240 117 K HA 0.312 4.625 4.320 -0.010 0.000 0.271 117 K C -1.478 174.894 176.600 -0.379 0.000 1.018 117 K CA -0.492 55.660 56.287 -0.225 0.000 0.874 117 K CB 0.874 33.283 32.500 -0.152 0.000 1.098 117 K HN 0.379 nan 8.250 nan 0.000 0.458 118 W N 3.464 124.542 121.300 -0.370 0.000 2.322 118 W HA 0.183 4.837 4.660 -0.010 0.000 0.307 118 W C 0.030 176.059 176.519 -0.818 0.000 1.220 118 W CA -0.515 56.375 57.345 -0.758 0.000 1.210 118 W CB 0.982 29.720 29.460 -1.202 0.000 1.223 118 W HN 0.320 nan 8.180 nan 0.000 0.511 119 E N 3.465 123.379 120.200 -0.476 0.000 2.070 119 E HA 0.085 4.429 4.350 -0.010 0.000 0.261 119 E C -1.249 175.197 176.600 -0.258 0.000 0.926 119 E CA -0.675 55.538 56.400 -0.312 0.000 0.760 119 E CB 0.230 29.834 29.700 -0.159 0.000 1.133 119 E HN 0.434 nan 8.360 nan 0.000 0.420 120 W N 3.018 124.373 121.300 0.091 0.000 2.497 120 W HA 0.191 4.845 4.660 -0.010 0.000 0.354 120 W C 0.324 176.843 176.519 0.001 0.000 1.111 120 W CA -0.687 56.686 57.345 0.045 0.000 1.510 120 W CB 0.248 29.712 29.460 0.008 0.000 1.466 120 W HN 0.106 nan 8.180 nan 0.000 0.409 121 V N 4.114 124.109 119.914 0.134 0.000 2.775 121 V HA 0.054 4.168 4.120 -0.010 0.000 0.299 121 V C 1.003 177.106 176.094 0.016 0.000 1.062 121 V CA -0.284 61.977 62.300 -0.065 0.000 1.063 121 V CB 1.505 33.171 31.823 -0.262 0.000 0.994 121 V HN 0.480 nan 8.190 nan 0.000 0.483 122 K N 2.090 122.496 120.400 0.010 0.000 2.157 122 K HA 0.353 4.667 4.320 -0.010 0.000 0.207 122 K C 0.737 177.367 176.600 0.050 0.000 1.030 122 K CA 0.972 57.292 56.287 0.056 0.000 0.965 122 K CB -0.091 32.459 32.500 0.084 0.000 0.877 122 K HN 0.883 nan 8.250 nan 0.000 0.460 123 G N -1.572 107.295 108.800 0.112 0.000 2.568 123 G HA2 0.198 4.152 3.960 -0.010 0.000 0.313 123 G HA3 0.198 4.152 3.960 -0.010 0.000 0.313 123 G C -0.347 174.707 174.900 0.257 0.000 1.227 123 G CA -0.406 44.763 45.100 0.114 0.000 0.979 123 G HN 0.187 nan 8.290 nan 0.000 0.486 124 H N 0.489 119.653 119.070 0.157 0.000 2.421 124 H HA 0.063 4.613 4.556 -0.010 0.000 0.298 124 H C 2.210 177.642 175.328 0.173 0.000 1.087 124 H CA 0.810 56.958 56.048 0.166 0.000 1.330 124 H CB -0.371 29.449 29.762 0.097 0.000 1.388 124 H HN 0.550 nan 8.280 nan 0.000 0.526 125 A N 0.499 123.472 122.820 0.255 0.000 2.563 125 A HA 0.316 4.629 4.320 -0.010 0.000 0.256 125 A C 1.565 179.152 177.584 0.005 0.000 1.056 125 A CA 0.925 53.032 52.037 0.117 0.000 0.775 125 A CB -0.792 18.262 19.000 0.090 0.000 0.973 125 A HN 0.662 nan 8.150 nan 0.000 0.516 126 G N 2.269 111.014 108.800 -0.093 0.000 2.143 126 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.248 126 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.248 126 G C 0.078 174.666 174.900 -0.520 0.000 0.991 126 G CA 0.545 45.482 45.100 -0.271 0.000 0.689 126 G HN 1.190 nan 8.290 nan 0.000 0.522 127 H N -0.830 118.264 119.070 0.041 0.000 2.380 127 H HA 0.261 4.811 4.556 -0.010 0.000 0.231 127 H C -1.897 173.395 175.328 -0.060 0.000 1.415 127 H CA -1.191 54.875 56.048 0.030 0.000 1.433 127 H CB 1.395 31.229 29.762 0.120 0.000 1.544 127 H HN 0.161 nan 8.280 nan 0.000 0.503 128 P HA -0.136 nan 4.420 nan 0.000 0.216 128 P C 1.271 178.461 177.300 -0.184 0.000 1.150 128 P CA 1.186 64.214 63.100 -0.120 0.000 0.837 128 P CB 0.684 32.310 31.700 -0.123 0.000 0.786 129 E N -0.385 119.626 120.200 -0.314 0.000 2.077 129 E HA -0.182 4.162 4.350 -0.010 0.000 0.193 129 E C 1.757 178.235 176.600 -0.203 0.000 0.989 129 E CA 1.416 57.534 56.400 -0.470 0.000 0.800 129 E CB -0.982 27.864 29.700 -1.424 0.000 0.746 129 E HN 0.339 nan 8.360 nan 0.000 0.452 130 N N 0.533 119.201 118.700 -0.053 0.000 2.188 130 N HA -0.127 4.607 4.740 -0.010 0.000 0.184 130 N C 1.443 176.925 175.510 -0.047 0.000 1.018 130 N CA 1.220 54.339 53.050 0.115 0.000 0.858 130 N CB -0.023 38.625 38.487 0.269 0.000 0.989 130 N HN 0.232 nan 8.380 nan 0.000 0.426 131 E N 0.474 120.477 120.200 -0.330 0.000 2.058 131 E HA -0.233 4.111 4.350 -0.010 0.000 0.194 131 E C 2.001 178.412 176.600 -0.315 0.000 0.997 131 E CA 0.951 56.897 56.400 -0.756 0.000 0.801 131 E CB -0.095 29.312 29.700 -0.488 0.000 0.746 131 E HN 0.303 nan 8.360 nan 0.000 0.450 132 R N 0.573 120.970 120.500 -0.172 0.000 2.096 132 R HA -0.125 4.209 4.340 -0.010 0.000 0.235 132 R C 2.224 178.514 176.300 -0.017 0.000 1.127 132 R CA 1.506 57.555 56.100 -0.086 0.000 0.968 132 R CB -0.348 29.903 30.300 -0.080 0.000 0.861 132 R HN 0.215 nan 8.270 nan 0.000 0.440 133 C N 0.618 119.933 119.300 0.025 0.000 2.413 133 C HA -0.098 4.356 4.460 -0.010 0.000 0.277 133 C C 2.229 177.287 174.990 0.112 0.000 1.265 133 C CA 1.070 60.151 59.018 0.106 0.000 1.752 133 C CB -0.894 26.948 27.740 0.171 0.000 1.998 133 C HN 0.637 nan 8.230 nan 0.000 0.489 134 D N 0.577 121.041 120.400 0.105 0.000 2.117 134 D HA -0.119 4.514 4.640 -0.010 0.000 0.198 134 D C 2.089 178.440 176.300 0.085 0.000 0.982 134 D CA 1.322 55.409 54.000 0.145 0.000 0.828 134 D CB -0.217 40.755 40.800 0.287 0.000 0.967 134 D HN 0.551 nan 8.370 nan 0.000 0.464 135 E N 0.025 120.246 120.200 0.036 0.000 2.038 135 E HA -0.190 4.154 4.350 -0.010 0.000 0.195 135 E C 2.456 179.068 176.600 0.021 0.000 1.000 135 E CA 0.812 57.223 56.400 0.019 0.000 0.803 135 E CB -0.244 29.451 29.700 -0.009 0.000 0.750 135 E HN 0.356 nan 8.360 nan 0.000 0.448 136 L N 0.814 122.052 121.223 0.025 0.000 1.990 136 L HA -0.272 4.062 4.340 -0.010 0.000 0.213 136 L C 2.685 179.564 176.870 0.014 0.000 1.072 136 L CA 1.343 56.196 54.840 0.020 0.000 0.755 136 L CB -0.616 41.469 42.059 0.044 0.000 0.889 136 L HN 0.170 nan 8.230 nan 0.000 0.432 137 A N -0.058 122.791 122.820 0.049 0.000 1.865 137 A HA -0.241 4.073 4.320 -0.010 0.000 0.217 137 A C 2.379 179.982 177.584 0.031 0.000 1.191 137 A CA 1.853 53.921 52.037 0.052 0.000 0.623 137 A CB -0.583 18.481 19.000 0.107 0.000 0.826 137 A HN 0.339 nan 8.150 nan 0.000 0.444 138 R N -0.758 119.766 120.500 0.039 0.000 2.096 138 R HA -0.075 4.259 4.340 -0.010 0.000 0.235 138 R C 2.459 178.765 176.300 0.010 0.000 1.127 138 R CA 1.147 57.264 56.100 0.029 0.000 0.968 138 R CB -0.443 29.879 30.300 0.037 0.000 0.861 138 R HN 0.536 nan 8.270 nan 0.000 0.440 139 A N 1.061 123.882 122.820 0.002 0.000 1.930 139 A HA -0.070 4.244 4.320 -0.010 0.000 0.217 139 A C 2.303 179.873 177.584 -0.024 0.000 1.175 139 A CA 1.605 53.635 52.037 -0.011 0.000 0.627 139 A CB -0.447 18.545 19.000 -0.014 0.000 0.815 139 A HN 0.388 nan 8.150 nan 0.000 0.443 140 A N -0.356 122.442 122.820 -0.036 0.000 1.968 140 A HA 0.311 4.625 4.320 -0.010 0.000 0.217 140 A C 2.370 179.932 177.584 -0.037 0.000 1.169 140 A CA 1.524 53.524 52.037 -0.061 0.000 0.638 140 A CB -0.764 18.165 19.000 -0.119 0.000 0.812 140 A HN 0.991 nan 8.150 nan 0.000 0.446 141 A N -0.757 122.057 122.820 -0.011 0.000 2.067 141 A HA 0.002 4.316 4.320 -0.010 0.000 0.219 141 A C 2.055 179.637 177.584 -0.004 0.000 1.158 141 A CA 1.494 53.534 52.037 0.005 0.000 0.661 141 A CB -0.468 18.541 19.000 0.016 0.000 0.801 141 A HN 0.519 nan 8.150 nan 0.000 0.452 142 M N -1.274 118.320 119.600 -0.009 0.000 2.509 142 M HA 0.098 4.572 4.480 -0.010 0.000 0.250 142 M C 0.716 177.006 176.300 -0.017 0.000 1.132 142 M CA 0.377 55.671 55.300 -0.010 0.000 1.080 142 M CB 0.335 32.930 32.600 -0.007 0.000 1.408 142 M HN 0.363 nan 8.290 nan 0.000 0.484 143 N N 1.238 119.922 118.700 -0.026 0.000 2.646 143 N HA 0.221 4.954 4.740 -0.010 0.000 0.303 143 N C -2.818 172.662 175.510 -0.050 0.000 1.921 143 N CA -1.063 51.966 53.050 -0.035 0.000 0.872 143 N CB 1.263 39.728 38.487 -0.036 0.000 1.327 143 N HN -0.014 nan 8.380 nan 0.000 0.492 144 P HA 0.127 nan 4.420 nan 0.000 0.271 144 P C 0.576 177.824 177.300 -0.087 0.000 1.216 144 P CA 0.199 63.260 63.100 -0.066 0.000 0.776 144 P CB 1.300 32.983 31.700 -0.029 0.000 0.881 145 T N -0.732 113.736 114.554 -0.143 0.000 2.992 145 T HA 0.233 4.577 4.350 -0.010 0.000 0.255 145 T C 0.649 175.249 174.700 -0.167 0.000 0.938 145 T CA -0.041 61.981 62.100 -0.130 0.000 0.895 145 T CB -0.172 68.626 68.868 -0.116 0.000 1.221 145 T HN 0.139 nan 8.240 nan 0.000 0.512 146 L N 1.319 122.356 121.223 -0.309 0.000 2.387 146 L HA 0.634 4.967 4.340 -0.010 0.000 0.266 146 L C 0.070 176.825 176.870 -0.191 0.000 1.059 146 L CA -1.055 53.574 54.840 -0.352 0.000 0.801 146 L CB 1.477 43.097 42.059 -0.732 0.000 1.223 146 L HN 0.190 nan 8.230 nan 0.000 0.456 147 E N 0.702 120.889 120.200 -0.021 0.000 2.166 147 E HA 0.065 4.409 4.350 -0.010 0.000 0.275 147 E C -1.255 175.537 176.600 0.321 0.000 0.941 147 E CA -0.679 55.799 56.400 0.131 0.000 0.784 147 E CB 1.351 31.102 29.700 0.085 0.000 1.115 147 E HN 0.423 nan 8.360 nan 0.000 0.399 148 D N 3.634 124.268 120.400 0.390 0.000 2.558 148 D HA -0.005 4.628 4.640 -0.010 0.000 0.221 148 D C 1.030 177.439 176.300 0.181 0.000 1.143 148 D CA -0.044 54.126 54.000 0.283 0.000 1.010 148 D CB 0.326 41.181 40.800 0.092 0.000 1.068 148 D HN 0.505 nan 8.370 nan 0.000 0.511 149 T N -0.955 113.690 114.554 0.151 0.000 3.051 149 T HA -0.029 4.315 4.350 -0.010 0.000 0.269 149 T C 1.767 176.511 174.700 0.074 0.000 1.127 149 T CA 0.677 62.838 62.100 0.103 0.000 1.107 149 T CB 0.049 68.963 68.868 0.077 0.000 0.898 149 T HN 0.247 nan 8.240 nan 0.000 0.517 150 G N -0.386 108.457 108.800 0.071 0.000 2.777 150 G HA2 0.099 4.053 3.960 -0.010 0.000 0.211 150 G HA3 0.099 4.053 3.960 -0.010 0.000 0.211 150 G C 0.170 175.097 174.900 0.045 0.000 1.149 150 G CA -0.562 44.558 45.100 0.034 0.000 0.785 150 G HN 0.678 nan 8.290 nan 0.000 0.536 151 Y N 2.115 122.404 120.300 -0.019 0.000 2.544 151 Y HA 0.334 4.882 4.550 -0.003 0.000 0.330 151 Y C 0.155 176.048 175.900 -0.011 0.000 1.136 151 Y CA -0.287 57.800 58.100 -0.021 0.000 1.417 151 Y CB 0.403 38.852 38.460 -0.018 0.000 1.229 151 Y HN 0.117 nan 8.280 nan 0.000 0.532 152 Q N 5.464 124.804 119.800 -0.767 0.000 2.322 152 Q HA 0.391 4.724 4.340 -0.010 0.000 0.265 152 Q C -0.912 174.527 176.000 -0.935 0.000 0.985 152 Q CA -1.215 54.167 55.803 -0.702 0.000 0.849 152 Q CB 2.235 30.784 28.738 -0.316 0.000 1.274 152 Q HN 0.594 nan 8.270 nan 0.000 0.449 153 V N 2.193 121.694 119.914 -0.689 0.000 2.441 153 V HA -0.078 4.036 4.120 -0.010 0.000 0.279 153 V C 0.625 176.603 176.094 -0.193 0.000 0.990 153 V CA 0.338 62.431 62.300 -0.346 0.000 1.116 153 V CB -0.501 31.249 31.823 -0.122 0.000 0.977 153 V HN 0.751 nan 8.190 nan 0.000 0.470 154 E N 3.203 123.335 120.200 -0.113 0.000 2.413 154 E HA 0.436 4.780 4.350 -0.010 0.000 0.263 154 E C 0.039 176.620 176.600 -0.032 0.000 1.015 154 E CA -0.032 56.334 56.400 -0.056 0.000 0.916 154 E CB 1.293 30.992 29.700 -0.002 0.000 0.947 154 E HN 0.734 nan 8.360 nan 0.000 0.440 155 V N 0.000 119.895 119.914 -0.032 0.000 2.409 155 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 155 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 155 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556