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 1twf_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKCHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLSCSHIF TSDQKNKRTQ FS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 T N 0.343 114.894 114.554 -0.005 0.000 3.383 2 T HA 0.196 4.546 4.350 -0.000 0.000 0.324 2 T C 0.516 175.208 174.700 -0.012 0.000 1.822 2 T CA -0.192 61.927 62.100 0.032 0.000 1.424 2 T CB -0.021 68.909 68.868 0.103 0.000 1.093 2 T HN 0.245 nan 8.240 nan 0.000 0.748 3 T N 4.754 119.253 114.554 -0.091 0.000 2.800 3 T HA 0.190 4.540 4.350 -0.000 0.000 0.266 3 T C 0.411 174.982 174.700 -0.214 0.000 0.939 3 T CA -0.274 61.697 62.100 -0.215 0.000 1.199 3 T CB -0.992 67.783 68.868 -0.155 0.000 0.899 3 T HN 0.478 nan 8.240 nan 0.000 0.555 4 F N 1.612 121.467 119.950 -0.157 0.000 2.380 4 F HA 0.681 5.208 4.527 -0.000 0.000 0.325 4 F C 0.482 176.090 175.800 -0.319 0.000 1.136 4 F CA -1.686 56.127 58.000 -0.311 0.000 1.171 4 F CB 0.662 39.452 39.000 -0.350 0.000 1.230 4 F HN 0.188 nan 8.300 nan 0.000 0.554 5 R N 1.252 121.671 120.500 -0.135 0.000 2.720 5 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 5 R C -1.458 174.753 176.300 -0.148 0.000 0.991 5 R CA -0.792 55.267 56.100 -0.068 0.000 1.010 5 R CB 1.322 31.571 30.300 -0.085 0.000 1.141 5 R HN 0.548 nan 8.270 nan 0.000 0.494 6 F N -0.469 119.495 119.950 0.024 0.000 2.509 6 F HA 0.343 4.870 4.527 -0.000 0.000 0.334 6 F C 0.701 176.469 175.800 -0.054 0.000 1.060 6 F CA -0.971 57.031 58.000 0.003 0.000 0.997 6 F CB 0.726 39.728 39.000 0.004 0.000 1.271 6 F HN 0.409 nan 8.300 nan 0.000 0.488 7 C N 2.482 121.847 119.300 0.109 0.000 2.665 7 C HA 0.095 4.555 4.460 -0.000 0.000 0.416 7 C C 2.212 177.015 174.990 -0.312 0.000 1.305 7 C CA -0.245 58.668 59.018 -0.175 0.000 1.903 7 C CB -0.189 27.504 27.740 -0.078 0.000 2.704 7 C HN 0.970 nan 8.230 nan 0.000 0.629 8 R N 1.858 121.905 120.500 -0.754 0.000 2.153 8 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 8 R C 1.119 177.259 176.300 -0.267 0.000 1.072 8 R CA 1.673 57.498 56.100 -0.458 0.000 0.990 8 R CB -0.050 29.944 30.300 -0.510 0.000 0.889 8 R HN 0.826 nan 8.270 nan 0.000 0.452 9 D N -0.131 120.103 120.400 -0.276 0.000 2.468 9 D HA -0.041 4.599 4.640 -0.000 0.000 0.243 9 D C 1.729 177.990 176.300 -0.065 0.000 0.994 9 D CA 1.114 55.046 54.000 -0.114 0.000 0.932 9 D CB -0.148 40.618 40.800 -0.057 0.000 1.078 9 D HN 0.425 nan 8.370 nan 0.000 0.473 10 C N 0.242 119.513 119.300 -0.048 0.000 2.791 10 C HA 0.337 4.797 4.460 -0.000 0.000 0.270 10 C C 0.936 175.931 174.990 0.007 0.000 1.257 10 C CA -0.561 58.453 59.018 -0.007 0.000 1.699 10 C CB -1.141 26.613 27.740 0.023 0.000 1.904 10 C HN 0.297 nan 8.230 nan 0.000 0.603 11 N N 1.596 120.295 118.700 -0.002 0.000 2.725 11 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 11 N C -0.699 174.914 175.510 0.171 0.000 1.103 11 N CA 0.832 53.906 53.050 0.041 0.000 0.707 11 N CB -2.197 36.261 38.487 -0.049 0.000 1.043 11 N HN 0.870 nan 8.380 nan 0.000 0.553 12 N N -0.238 118.571 118.700 0.181 0.000 2.489 12 N HA 0.315 5.055 4.740 -0.000 0.000 0.284 12 N C 0.206 175.838 175.510 0.205 0.000 1.158 12 N CA -0.681 52.500 53.050 0.219 0.000 0.965 12 N CB 0.657 39.232 38.487 0.147 0.000 1.195 12 N HN 0.205 nan 8.380 nan 0.000 0.506 13 M N 2.472 122.105 119.600 0.054 0.000 2.251 13 M HA 0.055 4.535 4.480 -0.000 0.000 0.343 13 M C -1.005 175.043 176.300 -0.420 0.000 1.245 13 M CA 0.283 55.337 55.300 -0.410 0.000 1.061 13 M CB 0.266 32.517 32.600 -0.580 0.000 1.723 13 M HN 0.375 nan 8.290 nan 0.000 0.449 14 L N 5.323 126.297 121.223 -0.414 0.000 2.357 14 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 14 L C -1.252 175.487 176.870 -0.219 0.000 1.080 14 L CA -0.707 54.059 54.840 -0.124 0.000 0.803 14 L CB 0.833 42.944 42.059 0.085 0.000 1.174 14 L HN 0.608 nan 8.230 nan 0.000 0.443 15 Y N 1.579 122.002 120.300 0.204 0.000 2.429 15 Y HA 0.394 4.944 4.550 -0.000 0.000 0.342 15 Y C -2.097 173.786 175.900 -0.029 0.000 1.004 15 Y CA -2.829 55.349 58.100 0.130 0.000 1.075 15 Y CB 1.155 39.621 38.460 0.010 0.000 1.214 15 Y HN 0.370 nan 8.280 nan 0.000 0.455 16 P HA 0.170 nan 4.420 nan 0.000 0.268 16 P C -0.720 176.383 177.300 -0.329 0.000 1.205 16 P CA -0.060 62.577 63.100 -0.772 0.000 0.771 16 P CB 1.057 32.366 31.700 -0.651 0.000 0.858 17 R N 1.221 121.521 120.500 -0.333 0.000 2.626 17 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 17 R C -0.357 175.853 176.300 -0.150 0.000 1.031 17 R CA -0.772 55.227 56.100 -0.169 0.000 0.898 17 R CB 1.872 32.109 30.300 -0.105 0.000 1.222 17 R HN 0.579 nan 8.270 nan 0.000 0.455 18 E N 1.511 121.651 120.200 -0.100 0.000 2.197 18 E HA 0.080 4.430 4.350 -0.000 0.000 0.281 18 E C -0.931 175.636 176.600 -0.054 0.000 0.995 18 E CA -0.436 55.919 56.400 -0.075 0.000 0.808 18 E CB 1.132 30.797 29.700 -0.059 0.000 1.093 18 E HN 0.325 nan 8.360 nan 0.000 0.394 19 D N 4.515 124.888 120.400 -0.045 0.000 2.453 19 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 19 D C 0.289 176.574 176.300 -0.026 0.000 1.183 19 D CA -0.068 53.913 54.000 -0.032 0.000 0.933 19 D CB 0.537 41.321 40.800 -0.026 0.000 1.038 19 D HN 0.389 nan 8.370 nan 0.000 0.513 20 K N 1.693 122.078 120.400 -0.025 0.000 2.589 20 K HA -0.106 4.214 4.320 -0.000 0.000 0.195 20 K C 0.938 177.529 176.600 -0.016 0.000 1.040 20 K CA 0.870 57.145 56.287 -0.021 0.000 0.950 20 K CB 0.514 33.001 32.500 -0.021 0.000 0.781 20 K HN 0.544 nan 8.250 nan 0.000 0.486 21 E N -0.217 119.975 120.200 -0.015 0.000 2.228 21 E HA 0.055 4.405 4.350 -0.000 0.000 0.197 21 E C 1.100 177.695 176.600 -0.009 0.000 0.909 21 E CA 0.115 56.508 56.400 -0.011 0.000 0.911 21 E CB 0.275 29.968 29.700 -0.011 0.000 0.887 21 E HN 0.230 nan 8.360 nan 0.000 0.481 22 N N 1.590 120.285 118.700 -0.010 0.000 2.336 22 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 22 N C -0.520 174.986 175.510 -0.006 0.000 1.113 22 N CA 0.110 53.156 53.050 -0.007 0.000 0.858 22 N CB 0.257 38.741 38.487 -0.006 0.000 0.970 22 N HN 0.093 nan 8.380 nan 0.000 0.471 23 N N 1.806 120.500 118.700 -0.010 0.000 2.629 23 N HA -0.203 4.537 4.740 -0.000 0.000 0.278 23 N C -0.487 175.018 175.510 -0.008 0.000 1.102 23 N CA 0.918 53.962 53.050 -0.010 0.000 0.759 23 N CB -0.596 37.887 38.487 -0.006 0.000 0.911 23 N HN 0.600 nan 8.380 nan 0.000 0.553 24 R N -1.446 119.047 120.500 -0.013 0.000 2.764 24 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 24 R C -1.110 175.177 176.300 -0.023 0.000 1.014 24 R CA -1.137 54.958 56.100 -0.008 0.000 0.904 24 R CB 0.874 31.174 30.300 0.000 0.000 1.236 24 R HN 0.016 nan 8.270 nan 0.000 0.466 25 L N 1.994 123.208 121.223 -0.015 0.000 2.276 25 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 25 L C -1.189 175.652 176.870 -0.048 0.000 1.061 25 L CA -0.341 54.466 54.840 -0.055 0.000 0.807 25 L CB 0.998 43.036 42.059 -0.035 0.000 1.177 25 L HN 0.610 nan 8.230 nan 0.000 0.429 26 L N 4.470 125.610 121.223 -0.137 0.000 2.286 26 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 26 L C -1.220 175.497 176.870 -0.254 0.000 1.012 26 L CA -0.729 54.063 54.840 -0.080 0.000 0.818 26 L CB 1.790 43.814 42.059 -0.058 0.000 1.337 26 L HN 0.448 nan 8.230 nan 0.000 0.438 27 F N 0.207 120.168 119.950 0.018 0.000 2.659 27 F HA 0.257 4.784 4.527 -0.000 0.000 0.342 27 F C 0.084 175.923 175.800 0.064 0.000 1.168 27 F CA -0.606 57.422 58.000 0.046 0.000 1.003 27 F CB 1.620 40.650 39.000 0.049 0.000 1.267 27 F HN 0.459 nan 8.300 nan 0.000 0.463 28 E N 1.388 121.714 120.200 0.210 0.000 2.284 28 E HA 0.660 5.010 4.350 -0.000 0.000 0.255 28 E C -1.144 175.631 176.600 0.292 0.000 1.052 28 E CA -0.907 55.611 56.400 0.197 0.000 0.904 28 E CB 2.025 31.788 29.700 0.106 0.000 1.217 28 E HN 0.469 nan 8.360 nan 0.000 0.438 29 C N -0.103 119.362 119.300 0.275 0.000 2.454 29 C HA 0.487 4.947 4.460 -0.000 0.000 0.336 29 C C 0.768 175.883 174.990 0.208 0.000 1.189 29 C CA -0.580 58.606 59.018 0.280 0.000 1.877 29 C CB 0.648 28.541 27.740 0.255 0.000 2.348 29 C HN 0.887 nan 8.230 nan 0.000 0.508 30 R N 1.543 122.162 120.500 0.198 0.000 2.362 30 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 30 R C 1.244 177.583 176.300 0.065 0.000 0.905 30 R CA 0.256 56.398 56.100 0.069 0.000 1.067 30 R CB 0.317 30.582 30.300 -0.058 0.000 1.078 30 R HN 0.773 nan 8.270 nan 0.000 0.516 31 T N 0.078 114.692 114.554 0.100 0.000 2.990 31 T HA -0.004 4.346 4.350 -0.000 0.000 0.237 31 T C 1.419 176.162 174.700 0.071 0.000 1.009 31 T CA 0.736 62.882 62.100 0.076 0.000 1.195 31 T CB -0.019 68.899 68.868 0.083 0.000 0.885 31 T HN 0.404 nan 8.240 nan 0.000 0.424 32 C N 0.727 120.082 119.300 0.093 0.000 2.370 32 C HA 0.681 5.141 4.460 -0.000 0.000 0.371 32 C C 1.579 176.634 174.990 0.108 0.000 2.631 32 C CA -0.555 58.519 59.018 0.093 0.000 1.819 32 C CB 0.256 28.059 27.740 0.105 0.000 2.131 32 C HN 0.303 nan 8.230 nan 0.000 0.400 33 S N -0.910 114.861 115.700 0.118 0.000 2.602 33 S HA 0.202 4.672 4.470 -0.000 0.000 0.240 33 S C -0.284 174.397 174.600 0.136 0.000 0.992 33 S CA -0.207 58.055 58.200 0.102 0.000 0.971 33 S CB -0.717 62.523 63.200 0.066 0.000 0.855 33 S HN 0.667 nan 8.310 nan 0.000 0.481 34 Y N 2.044 122.378 120.300 0.056 0.000 2.457 34 Y HA 0.409 4.959 4.550 -0.000 0.000 0.341 34 Y C 0.084 176.028 175.900 0.074 0.000 1.240 34 Y CA 0.431 58.569 58.100 0.063 0.000 1.437 34 Y CB 0.478 38.981 38.460 0.071 0.000 1.328 34 Y HN 0.046 nan 8.280 nan 0.000 0.588 35 V N 4.526 124.053 119.914 -0.645 0.000 3.225 35 V HA 0.556 4.675 4.120 -0.000 0.000 0.293 35 V C -1.850 173.923 176.094 -0.535 0.000 1.405 35 V CA -0.120 61.962 62.300 -0.364 0.000 1.038 35 V CB 2.264 33.995 31.823 -0.154 0.000 1.123 35 V HN 0.987 nan 8.190 nan 0.000 0.447 36 E N 2.446 122.542 120.200 -0.173 0.000 2.409 36 E HA 0.419 4.769 4.350 -0.000 0.000 0.280 36 E C -1.464 175.177 176.600 0.068 0.000 1.079 36 E CA -0.966 55.388 56.400 -0.076 0.000 0.840 36 E CB 1.578 31.265 29.700 -0.021 0.000 1.309 36 E HN 0.815 nan 8.360 nan 0.000 0.447 37 E N 0.897 121.135 120.200 0.064 0.000 2.392 37 E HA 0.509 4.859 4.350 -0.000 0.000 0.256 37 E C -0.454 176.258 176.600 0.186 0.000 1.145 37 E CA -0.752 55.706 56.400 0.096 0.000 0.929 37 E CB 0.740 30.475 29.700 0.058 0.000 0.998 37 E HN 0.561 nan 8.360 nan 0.000 0.442 38 A N 1.033 123.984 122.820 0.217 0.000 2.303 38 A HA 0.494 4.814 4.320 -0.000 0.000 0.317 38 A C 0.959 178.635 177.584 0.152 0.000 1.149 38 A CA -0.097 52.119 52.037 0.298 0.000 0.822 38 A CB 1.144 20.391 19.000 0.412 0.000 1.131 38 A HN 0.764 nan 8.150 nan 0.000 0.493 39 G N 0.547 109.410 108.800 0.105 0.000 2.394 39 G HA2 0.222 4.182 3.960 -0.000 0.000 0.215 39 G HA3 0.222 4.182 3.960 -0.000 0.000 0.215 39 G C 0.832 175.772 174.900 0.067 0.000 1.165 39 G CA 1.356 46.492 45.100 0.061 0.000 0.784 39 G HN 1.455 nan 8.290 nan 0.000 0.535 40 S N -0.712 115.040 115.700 0.087 0.000 2.667 40 S HA 0.627 5.097 4.470 -0.000 0.000 0.292 40 S C -2.130 172.539 174.600 0.115 0.000 1.126 40 S CA -0.903 57.346 58.200 0.081 0.000 0.881 40 S CB 2.360 65.596 63.200 0.060 0.000 1.132 40 S HN -0.016 nan 8.310 nan 0.000 0.492 41 P HA 0.207 nan 4.420 nan 0.000 0.245 41 P C 0.141 177.504 177.300 0.106 0.000 1.206 41 P CA -0.032 63.123 63.100 0.092 0.000 0.781 41 P CB -0.091 31.646 31.700 0.061 0.000 0.994 42 L N 1.395 122.682 121.223 0.107 0.000 2.456 42 L HA 0.058 4.398 4.340 -0.000 0.000 0.277 42 L C 0.984 177.952 176.870 0.162 0.000 1.124 42 L CA 0.388 55.295 54.840 0.111 0.000 0.880 42 L CB 0.545 42.651 42.059 0.078 0.000 1.192 42 L HN -0.277 nan 8.230 nan 0.000 0.463 43 V N 5.462 125.489 119.914 0.188 0.000 3.645 43 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 43 V C -0.367 175.902 176.094 0.292 0.000 1.356 43 V CA -0.264 62.184 62.300 0.247 0.000 1.051 43 V CB -0.725 31.220 31.823 0.202 0.000 0.828 43 V HN 0.743 nan 8.190 nan 0.000 0.441 44 Y N 0.674 121.030 120.300 0.093 0.000 2.521 44 Y HA 0.723 5.273 4.550 -0.000 0.000 0.332 44 Y C -1.001 174.948 175.900 0.082 0.000 1.121 44 Y CA -1.433 56.715 58.100 0.081 0.000 1.037 44 Y CB 1.556 40.055 38.460 0.064 0.000 1.330 44 Y HN 0.082 nan 8.280 nan 0.000 0.452 45 R N 3.428 123.509 120.500 -0.699 0.000 2.604 45 R HA 0.477 4.817 4.340 -0.000 0.000 0.281 45 R C -2.525 173.374 176.300 -0.669 0.000 1.020 45 R CA -0.590 55.209 56.100 -0.502 0.000 0.899 45 R CB 1.000 31.187 30.300 -0.189 0.000 1.205 45 R HN 0.743 nan 8.270 nan 0.000 0.450 46 H N 2.317 121.093 119.070 -0.491 0.000 2.970 46 H HA 0.368 4.924 4.556 -0.000 0.000 0.315 46 H C -1.313 173.950 175.328 -0.109 0.000 0.992 46 H CA -0.707 55.179 56.048 -0.270 0.000 1.363 46 H CB 1.117 30.811 29.762 -0.113 0.000 1.532 46 H HN 0.677 nan 8.280 nan 0.000 0.514 47 E N 6.530 126.809 120.200 0.131 0.000 2.046 47 E HA 0.136 4.486 4.350 -0.000 0.000 0.279 47 E C 0.844 177.410 176.600 -0.056 0.000 0.989 47 E CA -0.361 56.034 56.400 -0.009 0.000 0.798 47 E CB 1.654 31.364 29.700 0.015 0.000 1.086 47 E HN 0.652 nan 8.360 nan 0.000 0.399 48 L N 2.558 123.665 121.223 -0.194 0.000 2.131 48 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 48 L C 1.032 177.872 176.870 -0.050 0.000 1.087 48 L CA 0.915 55.657 54.840 -0.162 0.000 0.767 48 L CB -0.016 41.926 42.059 -0.195 0.000 0.917 48 L HN 0.491 nan 8.230 nan 0.000 0.441 49 I N 0.608 121.155 120.570 -0.037 0.000 2.377 49 I HA 0.122 4.292 4.170 -0.000 0.000 0.282 49 I C -0.281 175.842 176.117 0.010 0.000 1.091 49 I CA -0.214 61.083 61.300 -0.005 0.000 1.207 49 I CB 0.787 38.786 38.000 -0.002 0.000 1.429 49 I HN -0.000 nan 8.210 nan 0.000 0.491 50 T N 2.503 117.069 114.554 0.020 0.000 2.909 50 T HA 0.261 4.611 4.350 -0.000 0.000 0.289 50 T C 0.726 175.450 174.700 0.039 0.000 1.005 50 T CA -0.451 61.666 62.100 0.028 0.000 1.084 50 T CB 1.799 70.686 68.868 0.030 0.000 0.975 50 T HN 0.453 nan 8.240 nan 0.000 0.509 51 N N 0.190 118.919 118.700 0.048 0.000 2.460 51 N HA 0.233 4.973 4.740 -0.000 0.000 0.193 51 N C 0.581 176.124 175.510 0.055 0.000 1.080 51 N CA -0.277 52.816 53.050 0.071 0.000 0.869 51 N CB 0.366 38.917 38.487 0.107 0.000 1.201 51 N HN 0.642 nan 8.380 nan 0.000 0.457 52 I N 0.793 121.388 120.570 0.041 0.000 2.845 52 I HA -0.003 4.167 4.170 -0.000 0.000 0.296 52 I C 1.011 177.126 176.117 -0.003 0.000 1.216 52 I CA 1.048 62.362 61.300 0.025 0.000 1.438 52 I CB 0.151 38.161 38.000 0.018 0.000 1.342 52 I HN 0.501 nan 8.210 nan 0.000 0.577 53 G N 4.987 113.772 108.800 -0.025 0.000 2.253 53 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 53 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 53 G C 0.677 175.508 174.900 -0.116 0.000 0.997 53 G CA 0.256 45.320 45.100 -0.059 0.000 0.640 53 G HN 0.688 nan 8.290 nan 0.000 0.496 54 E N 0.095 120.210 120.200 -0.141 0.000 2.418 54 E HA 0.047 4.396 4.350 -0.000 0.000 0.197 54 E C 1.903 178.239 176.600 -0.440 0.000 1.026 54 E CA 1.240 57.452 56.400 -0.313 0.000 0.862 54 E CB 0.031 29.516 29.700 -0.359 0.000 0.799 54 E HN 0.455 nan 8.360 nan 0.000 0.518 55 T N 0.369 114.784 114.554 -0.232 0.000 2.990 55 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 55 T C 0.599 175.217 174.700 -0.137 0.000 1.041 55 T CA 0.112 62.132 62.100 -0.133 0.000 1.010 55 T CB 0.411 69.290 68.868 0.019 0.000 1.003 55 T HN 0.123 nan 8.240 nan 0.000 0.499 56 A N 0.996 123.724 122.820 -0.153 0.000 2.591 56 A HA 0.418 4.738 4.320 -0.000 0.000 0.244 56 A C 1.639 179.082 177.584 -0.235 0.000 1.031 56 A CA 0.912 52.858 52.037 -0.152 0.000 0.767 56 A CB -0.735 18.184 19.000 -0.135 0.000 0.942 56 A HN 0.838 nan 8.150 nan 0.000 0.514 57 G N 1.010 109.700 108.800 -0.184 0.000 2.284 57 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.201 57 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.201 57 G C 0.203 175.001 174.900 -0.170 0.000 0.998 57 G CA -0.126 44.839 45.100 -0.225 0.000 0.651 57 G HN 1.521 nan 8.290 nan 0.000 0.489 58 V N 2.311 122.164 119.914 -0.101 0.000 2.409 58 V HA 0.447 4.566 4.120 -0.000 0.000 0.270 58 V C 0.761 176.861 176.094 0.010 0.000 1.019 58 V CA 0.327 62.634 62.300 0.011 0.000 1.066 58 V CB 0.716 32.596 31.823 0.094 0.000 1.021 58 V HN 0.395 nan 8.190 nan 0.000 0.476 59 V N 3.882 123.802 119.914 0.010 0.000 3.126 59 V HA 0.315 4.435 4.120 -0.000 0.000 0.314 59 V C 0.800 176.911 176.094 0.028 0.000 1.138 59 V CA -0.710 61.596 62.300 0.010 0.000 1.034 59 V CB 1.993 33.809 31.823 -0.012 0.000 1.075 59 V HN 0.623 nan 8.190 nan 0.000 0.442 60 Q N 0.451 120.266 119.800 0.025 0.000 2.439 60 Q HA -0.112 4.228 4.340 -0.000 0.000 0.211 60 Q C 1.053 177.070 176.000 0.029 0.000 0.978 60 Q CA 1.817 57.639 55.803 0.032 0.000 0.897 60 Q CB -0.075 28.678 28.738 0.025 0.000 0.956 60 Q HN 0.760 nan 8.270 nan 0.000 0.483 61 D N -1.003 119.409 120.400 0.019 0.000 2.433 61 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 61 D C 1.223 177.532 176.300 0.017 0.000 1.114 61 D CA -0.102 53.907 54.000 0.016 0.000 0.837 61 D CB 0.313 41.116 40.800 0.004 0.000 0.984 61 D HN 0.322 nan 8.370 nan 0.000 0.505 62 I N 0.973 121.557 120.570 0.024 0.000 2.381 62 I HA -0.233 3.937 4.170 -0.000 0.000 0.255 62 I C 2.060 178.202 176.117 0.043 0.000 1.140 62 I CA 1.415 62.733 61.300 0.029 0.000 1.404 62 I CB 0.207 38.243 38.000 0.061 0.000 1.075 62 I HN -0.022 nan 8.210 nan 0.000 0.433 63 G N -0.485 108.345 108.800 0.050 0.000 2.421 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 63 G C 1.500 176.419 174.900 0.033 0.000 1.143 63 G CA 0.643 45.774 45.100 0.052 0.000 0.784 63 G HN 0.554 nan 8.290 nan 0.000 0.541 64 S N 0.083 115.797 115.700 0.023 0.000 2.727 64 S HA 0.044 4.514 4.470 -0.000 0.000 0.226 64 S C 0.377 174.979 174.600 0.003 0.000 0.963 64 S CA 0.064 58.272 58.200 0.013 0.000 0.950 64 S CB 0.060 63.266 63.200 0.009 0.000 0.779 64 S HN 0.197 nan 8.310 nan 0.000 0.532 65 D N 3.076 123.477 120.400 0.000 0.000 2.411 65 D HA 0.236 4.876 4.640 -0.000 0.000 0.225 65 D C -1.243 175.048 176.300 -0.016 0.000 1.156 65 D CA -2.236 51.755 54.000 -0.014 0.000 0.874 65 D CB 1.615 42.401 40.800 -0.023 0.000 1.034 65 D HN 0.115 nan 8.370 nan 0.000 0.502 66 P HA -0.125 nan 4.420 nan 0.000 0.225 66 P C 1.073 178.354 177.300 -0.030 0.000 1.148 66 P CA 0.917 64.006 63.100 -0.017 0.000 0.779 66 P CB 0.021 31.713 31.700 -0.013 0.000 0.780 67 T N -3.204 111.326 114.554 -0.040 0.000 3.067 67 T HA 0.088 4.438 4.350 -0.000 0.000 0.261 67 T C 0.996 175.649 174.700 -0.079 0.000 1.110 67 T CA 0.013 62.080 62.100 -0.054 0.000 1.113 67 T CB -0.673 68.162 68.868 -0.056 0.000 0.917 67 T HN -0.015 nan 8.240 nan 0.000 0.499 68 L N 3.141 124.316 121.223 -0.079 0.000 2.397 68 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 68 L C -1.882 174.877 176.870 -0.186 0.000 1.148 68 L CA -2.297 52.467 54.840 -0.126 0.000 0.825 68 L CB 0.417 42.438 42.059 -0.063 0.000 1.117 68 L HN 0.090 nan 8.230 nan 0.000 0.456 69 P HA 0.265 nan 4.420 nan 0.000 0.277 69 P C -1.254 175.889 177.300 -0.261 0.000 1.240 69 P CA -0.540 62.304 63.100 -0.426 0.000 0.798 69 P CB 0.967 32.175 31.700 -0.821 0.000 0.979 70 R N 0.856 121.399 120.500 0.071 0.000 2.494 70 R HA 0.519 4.859 4.340 -0.000 0.000 0.305 70 R C 0.210 176.749 176.300 0.399 0.000 0.959 70 R CA -0.586 55.664 56.100 0.250 0.000 0.864 70 R CB 1.803 32.188 30.300 0.142 0.000 1.159 70 R HN 0.605 nan 8.270 nan 0.000 0.446 71 S N 0.047 116.017 115.700 0.450 0.000 2.648 71 S HA 0.289 4.759 4.470 -0.000 0.000 0.305 71 S C -0.059 174.654 174.600 0.187 0.000 1.094 71 S CA -0.863 57.503 58.200 0.277 0.000 0.983 71 S CB 1.727 65.036 63.200 0.182 0.000 1.101 71 S HN 0.696 nan 8.310 nan 0.000 0.514 72 D N -0.177 120.285 120.400 0.104 0.000 2.772 72 D HA 0.208 4.848 4.640 -0.000 0.000 0.272 72 D C 0.402 176.716 176.300 0.023 0.000 1.314 72 D CA -0.515 53.528 54.000 0.071 0.000 0.835 72 D CB -0.093 40.740 40.800 0.056 0.000 1.080 72 D HN 0.376 nan 8.370 nan 0.000 0.482 73 R N 0.317 120.810 120.500 -0.011 0.000 2.954 73 R HA 0.298 4.638 4.340 -0.000 0.000 0.276 73 R C 0.147 176.398 176.300 -0.082 0.000 1.218 73 R CA -0.170 55.873 56.100 -0.095 0.000 1.149 73 R CB 0.583 30.729 30.300 -0.257 0.000 1.112 73 R HN 0.184 nan 8.270 nan 0.000 0.577 74 E N 0.297 120.389 120.200 -0.181 0.000 2.176 74 E HA 0.189 4.538 4.350 -0.000 0.000 0.267 74 E C -1.084 175.189 176.600 -0.545 0.000 0.893 74 E CA -0.781 55.492 56.400 -0.212 0.000 0.761 74 E CB 1.018 30.655 29.700 -0.105 0.000 1.133 74 E HN 0.617 nan 8.360 nan 0.000 0.409 75 C N 3.460 122.415 119.300 -0.576 0.000 2.435 75 C HA 0.413 4.873 4.460 -0.000 0.000 0.375 75 C C -1.329 173.277 174.990 -0.641 0.000 1.281 75 C CA -1.636 56.819 59.018 -0.938 0.000 1.963 75 C CB 0.403 27.899 27.740 -0.407 0.000 2.490 75 C HN 0.676 nan 8.230 nan 0.000 0.557 76 P HA -0.138 nan 4.420 nan 0.000 0.222 76 P C 1.327 178.295 177.300 -0.553 0.000 1.142 76 P CA 1.597 64.432 63.100 -0.442 0.000 0.788 76 P CB 0.120 31.685 31.700 -0.226 0.000 0.767 77 K N -0.962 119.114 120.400 -0.540 0.000 2.139 77 K HA 0.010 4.330 4.320 -0.000 0.000 0.217 77 K C 1.970 178.319 176.600 -0.419 0.000 1.025 77 K CA 1.448 57.459 56.287 -0.459 0.000 0.947 77 K CB -0.785 31.465 32.500 -0.417 0.000 0.897 77 K HN 0.195 nan 8.250 nan 0.000 0.457 78 C N 0.329 119.476 119.300 -0.255 0.000 2.576 78 C HA 0.228 4.688 4.460 -0.000 0.000 0.267 78 C C 0.680 175.650 174.990 -0.033 0.000 1.364 78 C CA -0.279 58.678 59.018 -0.102 0.000 1.723 78 C CB -1.375 26.352 27.740 -0.021 0.000 1.778 78 C HN 0.557 nan 8.230 nan 0.000 0.572 79 H N 1.035 120.051 119.070 -0.090 0.000 3.612 79 H HA -0.202 4.354 4.556 -0.000 0.000 0.212 79 H C 0.991 176.280 175.328 -0.064 0.000 1.041 79 H CA 1.459 57.448 56.048 -0.098 0.000 1.205 79 H CB -2.023 27.691 29.762 -0.080 0.000 1.159 79 H HN 0.838 nan 8.280 nan 0.000 0.323 80 S N 0.523 116.250 115.700 0.045 0.000 2.587 80 S HA 0.311 4.781 4.470 -0.000 0.000 0.260 80 S C 1.167 175.795 174.600 0.046 0.000 1.353 80 S CA 0.063 58.293 58.200 0.051 0.000 0.995 80 S CB 1.431 64.666 63.200 0.057 0.000 0.912 80 S HN 0.430 nan 8.310 nan 0.000 0.568 81 R N -0.352 120.182 120.500 0.057 0.000 2.543 81 R HA 0.225 4.565 4.340 -0.000 0.000 0.323 81 R C -0.369 175.990 176.300 0.099 0.000 1.002 81 R CA -0.147 55.992 56.100 0.066 0.000 1.106 81 R CB 0.356 30.683 30.300 0.045 0.000 1.280 81 R HN 0.606 nan 8.270 nan 0.000 0.549 82 E N 2.084 122.348 120.200 0.106 0.000 1.814 82 E HA 0.087 4.437 4.350 -0.000 0.000 0.264 82 E C -0.692 176.006 176.600 0.163 0.000 1.179 82 E CA 0.080 56.551 56.400 0.118 0.000 0.972 82 E CB 0.285 30.043 29.700 0.097 0.000 1.077 82 E HN 0.184 nan 8.360 nan 0.000 0.417 83 N N 0.870 119.688 118.700 0.196 0.000 2.404 83 N HA 0.422 5.162 4.740 -0.000 0.000 0.297 83 N C -0.842 174.820 175.510 0.255 0.000 1.163 83 N CA -0.629 52.576 53.050 0.258 0.000 0.864 83 N CB 2.506 41.204 38.487 0.352 0.000 1.247 83 N HN 0.062 nan 8.380 nan 0.000 0.510 84 V N 1.877 121.927 119.914 0.227 0.000 2.709 84 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 84 V C -1.546 174.602 176.094 0.090 0.000 1.062 84 V CA -0.690 61.704 62.300 0.157 0.000 0.901 84 V CB 1.271 33.159 31.823 0.108 0.000 1.003 84 V HN 0.655 nan 8.190 nan 0.000 0.425 85 F N 5.314 125.129 119.950 -0.225 0.000 2.599 85 F HA 0.977 5.504 4.527 -0.000 0.000 0.311 85 F C -1.377 174.194 175.800 -0.381 0.000 1.076 85 F CA -1.267 56.360 58.000 -0.621 0.000 0.937 85 F CB 1.865 40.265 39.000 -1.000 0.000 1.282 85 F HN 0.456 nan 8.300 nan 0.000 0.460 86 F N -0.794 119.077 119.950 -0.131 0.000 2.668 86 F HA 0.601 5.128 4.527 -0.000 0.000 0.309 86 F C -0.781 175.000 175.800 -0.033 0.000 1.117 86 F CA -1.279 56.636 58.000 -0.141 0.000 0.951 86 F CB 1.171 40.073 39.000 -0.163 0.000 1.323 86 F HN 0.778 nan 8.300 nan 0.000 0.451 87 Q N 0.355 120.291 119.800 0.226 0.000 2.397 87 Q HA 0.351 4.691 4.340 -0.000 0.000 0.193 87 Q C 0.094 176.194 176.000 0.167 0.000 1.083 87 Q CA -0.636 55.277 55.803 0.183 0.000 1.108 87 Q CB 1.069 29.867 28.738 0.100 0.000 1.172 87 Q HN 0.860 nan 8.270 nan 0.000 0.617 88 S N 0.329 116.077 115.700 0.081 0.000 2.563 88 S HA -0.081 4.389 4.470 -0.000 0.000 0.294 88 S C 0.688 175.218 174.600 -0.117 0.000 1.279 88 S CA -0.112 58.029 58.200 -0.098 0.000 1.069 88 S CB 0.446 63.639 63.200 -0.012 0.000 0.828 88 S HN 0.504 nan 8.310 nan 0.000 0.497 89 Q N 2.673 122.344 119.800 -0.216 0.000 2.472 89 Q HA 0.080 4.420 4.340 -0.000 0.000 0.208 89 Q C 0.716 176.635 176.000 -0.135 0.000 0.958 89 Q CA 0.747 56.430 55.803 -0.200 0.000 0.932 89 Q CB -0.005 28.567 28.738 -0.277 0.000 1.007 89 Q HN 0.759 nan 8.270 nan 0.000 0.508 90 Q N 0.270 120.004 119.800 -0.109 0.000 2.500 90 Q HA 0.169 4.509 4.340 -0.000 0.000 0.215 90 Q C 0.062 176.034 176.000 -0.047 0.000 1.062 90 Q CA 0.022 55.786 55.803 -0.065 0.000 0.996 90 Q CB 0.677 29.391 28.738 -0.041 0.000 1.239 90 Q HN -0.164 nan 8.270 nan 0.000 0.578 91 R N 1.405 121.886 120.500 -0.031 0.000 2.738 91 R HA 0.312 4.652 4.340 -0.000 0.000 0.280 91 R C -0.879 175.415 176.300 -0.009 0.000 1.456 91 R CA -0.158 55.929 56.100 -0.022 0.000 1.612 91 R CB 0.404 30.688 30.300 -0.027 0.000 1.286 91 R HN 0.489 nan 8.270 nan 0.000 0.660 92 R N 0.225 120.724 120.500 -0.003 0.000 2.589 92 R HA 0.361 4.701 4.340 -0.000 0.000 0.293 92 R C 0.902 177.207 176.300 0.008 0.000 0.963 92 R CA -0.655 55.448 56.100 0.005 0.000 0.905 92 R CB 2.024 32.330 30.300 0.011 0.000 1.144 92 R HN 0.022 nan 8.270 nan 0.000 0.459 93 K N 1.089 121.494 120.400 0.009 0.000 2.103 93 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 93 K C 0.448 177.056 176.600 0.013 0.000 1.048 93 K CA 1.447 57.739 56.287 0.010 0.000 0.930 93 K CB 0.076 32.582 32.500 0.009 0.000 0.716 93 K HN 0.651 nan 8.250 nan 0.000 0.444 94 D N 1.199 121.609 120.400 0.015 0.000 2.870 94 D HA -0.001 4.639 4.640 -0.000 0.000 0.241 94 D C -0.302 176.012 176.300 0.024 0.000 1.234 94 D CA 0.124 54.135 54.000 0.018 0.000 0.844 94 D CB -0.030 40.781 40.800 0.018 0.000 1.051 94 D HN -0.132 nan 8.370 nan 0.000 0.469 95 T N 0.435 115.004 114.554 0.025 0.000 2.934 95 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 95 T C 0.636 175.359 174.700 0.039 0.000 1.005 95 T CA -0.574 61.546 62.100 0.034 0.000 1.041 95 T CB 1.737 70.621 68.868 0.028 0.000 1.042 95 T HN 0.322 nan 8.240 nan 0.000 0.505 96 S N 0.936 116.669 115.700 0.055 0.000 2.719 96 S HA 0.489 4.959 4.470 -0.000 0.000 0.285 96 S C 0.479 175.114 174.600 0.059 0.000 1.137 96 S CA -0.863 57.369 58.200 0.053 0.000 1.012 96 S CB 0.655 63.891 63.200 0.059 0.000 1.134 96 S HN 0.633 nan 8.310 nan 0.000 0.544 97 M N 1.299 120.929 119.600 0.049 0.000 2.560 97 M HA 0.300 4.780 4.480 -0.000 0.000 0.297 97 M C -0.021 176.307 176.300 0.046 0.000 1.201 97 M CA -0.227 55.102 55.300 0.049 0.000 0.973 97 M CB 0.945 33.566 32.600 0.035 0.000 1.401 97 M HN 0.582 nan 8.290 nan 0.000 0.497 98 V N 2.087 122.034 119.914 0.055 0.000 2.763 98 V HA 0.134 4.254 4.120 -0.000 0.000 0.306 98 V C -0.176 175.921 176.094 0.005 0.000 1.059 98 V CA 0.100 62.399 62.300 -0.003 0.000 1.138 98 V CB 0.513 32.314 31.823 -0.037 0.000 0.940 98 V HN 0.315 nan 8.190 nan 0.000 0.489 99 L N 6.727 127.860 121.223 -0.151 0.000 2.325 99 L HA 0.543 4.883 4.340 -0.000 0.000 0.279 99 L C -0.866 175.667 176.870 -0.561 0.000 1.054 99 L CA -0.340 54.334 54.840 -0.275 0.000 0.804 99 L CB 1.313 43.074 42.059 -0.498 0.000 1.200 99 L HN 0.497 nan 8.230 nan 0.000 0.436 100 F N 1.486 120.986 119.950 -0.750 0.000 2.458 100 F HA 0.558 5.085 4.527 -0.000 0.000 0.336 100 F C -0.186 174.880 175.800 -1.223 0.000 1.114 100 F CA -0.451 57.040 58.000 -0.849 0.000 0.987 100 F CB 1.384 39.955 39.000 -0.715 0.000 1.130 100 F HN 0.102 nan 8.300 nan 0.000 0.458 101 F N 1.543 120.982 119.950 -0.853 0.000 2.523 101 F HA 0.768 5.295 4.527 -0.000 0.000 0.329 101 F C -0.414 174.967 175.800 -0.699 0.000 1.061 101 F CA -1.248 56.199 58.000 -0.922 0.000 0.967 101 F CB 1.732 39.754 39.000 -1.630 0.000 1.218 101 F HN -0.028 nan 8.300 nan 0.000 0.480 102 V N 1.399 121.214 119.914 -0.164 0.000 2.462 102 V HA 0.157 4.277 4.120 -0.000 0.000 0.288 102 V C -0.558 175.628 176.094 0.153 0.000 1.020 102 V CA -1.133 61.181 62.300 0.022 0.000 0.857 102 V CB 1.372 33.257 31.823 0.103 0.000 1.013 102 V HN 0.998 nan 8.190 nan 0.000 0.431 103 C N 6.204 125.665 119.300 0.268 0.000 2.633 103 C HA 0.264 4.724 4.460 -0.000 0.000 0.415 103 C C 1.696 176.798 174.990 0.187 0.000 1.393 103 C CA -0.046 59.143 59.018 0.284 0.000 1.700 103 C CB -0.947 26.981 27.740 0.314 0.000 2.541 103 C HN 0.899 nan 8.230 nan 0.000 0.603 104 L N 5.206 126.521 121.223 0.154 0.000 2.627 104 L HA 0.050 4.390 4.340 -0.000 0.000 0.233 104 L C 2.099 179.029 176.870 0.098 0.000 1.144 104 L CA 0.335 55.245 54.840 0.117 0.000 0.892 104 L CB -0.382 41.738 42.059 0.102 0.000 1.039 104 L HN 0.828 nan 8.230 nan 0.000 0.442 105 S N -0.512 115.251 115.700 0.105 0.000 2.510 105 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 105 S C 1.475 176.123 174.600 0.080 0.000 1.066 105 S CA 0.618 58.867 58.200 0.081 0.000 0.941 105 S CB 0.230 63.474 63.200 0.073 0.000 0.829 105 S HN 0.689 nan 8.310 nan 0.000 0.530 106 C N 1.711 121.072 119.300 0.101 0.000 3.525 106 C HA 0.564 5.024 4.460 -0.000 0.000 0.289 106 C C 0.918 175.992 174.990 0.140 0.000 1.496 106 C CA -0.354 58.724 59.018 0.100 0.000 1.804 106 C CB -0.958 26.830 27.740 0.080 0.000 2.708 106 C HN 0.618 nan 8.230 nan 0.000 0.642 107 S N -0.160 115.632 115.700 0.154 0.000 3.614 107 S HA -0.320 4.150 4.470 -0.000 0.000 0.360 107 S C -0.267 174.464 174.600 0.217 0.000 1.023 107 S CA 1.396 59.694 58.200 0.164 0.000 1.114 107 S CB -2.996 60.278 63.200 0.124 0.000 0.907 107 S HN 1.261 nan 8.310 nan 0.000 0.470 108 H N 1.057 120.230 119.070 0.171 0.000 2.562 108 H HA 0.681 5.237 4.556 -0.000 0.000 0.314 108 H C 0.229 175.742 175.328 0.308 0.000 1.079 108 H CA -0.712 55.463 56.048 0.212 0.000 1.349 108 H CB 0.463 30.328 29.762 0.172 0.000 1.432 108 H HN 0.518 nan 8.280 nan 0.000 0.479 109 I N 7.416 127.822 120.570 -0.273 0.000 2.325 109 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 109 I C -0.716 175.232 176.117 -0.282 0.000 1.019 109 I CA -0.533 60.648 61.300 -0.198 0.000 1.302 109 I CB 0.101 38.117 38.000 0.027 0.000 1.401 109 I HN 0.493 nan 8.210 nan 0.000 0.485 110 F N 2.784 122.560 119.950 -0.291 0.000 2.556 110 F HA 0.732 5.258 4.527 -0.000 0.000 0.314 110 F C -0.282 175.389 175.800 -0.215 0.000 1.106 110 F CA -0.718 57.171 58.000 -0.184 0.000 0.911 110 F CB 1.046 40.000 39.000 -0.076 0.000 1.190 110 F HN 0.232 nan 8.300 nan 0.000 0.448 111 T N -0.063 114.331 114.554 -0.267 0.000 2.944 111 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 111 T C 0.656 175.297 174.700 -0.098 0.000 1.010 111 T CA -0.313 61.505 62.100 -0.471 0.000 1.025 111 T CB 1.485 69.841 68.868 -0.852 0.000 1.079 111 T HN 0.754 nan 8.240 nan 0.000 0.516 112 S N -1.170 114.467 115.700 -0.105 0.000 2.554 112 S HA 0.135 4.605 4.470 -0.000 0.000 0.226 112 S C 0.145 174.717 174.600 -0.047 0.000 0.980 112 S CA -0.511 57.697 58.200 0.012 0.000 0.939 112 S CB -0.313 62.956 63.200 0.115 0.000 0.832 112 S HN 0.694 nan 8.310 nan 0.000 0.486 113 D N 2.350 122.686 120.400 -0.106 0.000 2.348 113 D HA 0.130 4.770 4.640 -0.000 0.000 0.259 113 D C 0.943 177.236 176.300 -0.012 0.000 1.296 113 D CA 0.129 54.093 54.000 -0.060 0.000 0.931 113 D CB 0.591 41.347 40.800 -0.074 0.000 1.067 113 D HN 0.260 nan 8.370 nan 0.000 0.503 114 Q N 2.335 122.133 119.800 -0.003 0.000 2.508 114 Q HA -0.089 4.251 4.340 -0.000 0.000 0.214 114 Q C 0.497 176.506 176.000 0.015 0.000 0.979 114 Q CA 0.918 56.725 55.803 0.007 0.000 0.911 114 Q CB 0.274 29.014 28.738 0.003 0.000 0.969 114 Q HN 0.416 nan 8.270 nan 0.000 0.504 115 K N 0.574 120.985 120.400 0.019 0.000 2.814 115 K HA 0.116 4.436 4.320 -0.000 0.000 0.213 115 K C -0.564 176.061 176.600 0.042 0.000 1.113 115 K CA -0.250 56.053 56.287 0.026 0.000 1.145 115 K CB -0.065 32.450 32.500 0.025 0.000 0.948 115 K HN 0.191 nan 8.250 nan 0.000 0.464 116 N N 1.999 120.730 118.700 0.051 0.000 2.294 116 N HA -0.110 4.630 4.740 -0.000 0.000 0.263 116 N C 0.117 175.673 175.510 0.076 0.000 1.281 116 N CA 0.674 53.778 53.050 0.090 0.000 0.846 116 N CB 0.513 39.067 38.487 0.111 0.000 1.061 116 N HN 0.211 nan 8.380 nan 0.000 0.478 117 K N 2.022 122.477 120.400 0.092 0.000 2.521 117 K HA 0.199 4.519 4.320 -0.000 0.000 0.213 117 K C -0.167 176.447 176.600 0.023 0.000 1.223 117 K CA -0.250 56.067 56.287 0.051 0.000 1.013 117 K CB 0.912 33.443 32.500 0.050 0.000 1.017 117 K HN 0.431 nan 8.250 nan 0.000 0.591 118 R N 0.604 121.117 120.500 0.021 0.000 2.540 118 R HA 0.256 4.595 4.340 -0.000 0.000 0.287 118 R C 0.423 176.505 176.300 -0.362 0.000 0.980 118 R CA -0.129 55.905 56.100 -0.110 0.000 0.966 118 R CB 1.596 31.886 30.300 -0.017 0.000 1.106 118 R HN -0.073 nan 8.270 nan 0.000 0.480 119 T N 0.910 115.280 114.554 -0.307 0.000 3.009 119 T HA -0.019 4.331 4.350 -0.000 0.000 0.258 119 T C 1.229 175.685 174.700 -0.406 0.000 1.063 119 T CA 1.017 62.935 62.100 -0.303 0.000 1.139 119 T CB 0.265 69.047 68.868 -0.144 0.000 0.890 119 T HN 0.534 nan 8.240 nan 0.000 0.471 120 Q N -0.941 118.626 119.800 -0.387 0.000 2.288 120 Q HA 0.392 4.732 4.340 -0.000 0.000 0.256 120 Q C 0.259 176.200 176.000 -0.099 0.000 0.835 120 Q CA -0.209 55.459 55.803 -0.225 0.000 0.958 120 Q CB 0.524 29.227 28.738 -0.059 0.000 1.125 120 Q HN 0.436 nan 8.270 nan 0.000 0.513 121 F N 0.607 120.619 119.950 0.104 0.000 2.825 121 F HA -0.331 4.196 4.527 -0.000 0.000 0.358 121 F C 0.890 176.750 175.800 0.100 0.000 0.639 121 F CA 0.350 58.435 58.000 0.142 0.000 1.153 121 F CB -1.824 37.299 39.000 0.205 0.000 1.610 121 F HN 0.125 nan 8.300 nan 0.000 0.305 122 S N 0.000 115.813 115.700 0.189 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.272 58.200 0.119 0.000 1.107 122 S CB 0.000 63.245 63.200 0.076 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517