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 1s5u_1_B DATA FIRST_RESID 5 DATA SEQUENCE LFRWPVRVYY EDTDAGGVVY HASYVAFYER ARTEMLRHHH FSQQALMAER DATA SEQUENCE VAFVVRKMTV EYYAPARLDD MLEIQTEITS MRGTSLVFTQ RIVNAENTLL DATA SEQUENCE NEAEVLVVCV DPLKMKPRAL PKSIVAEF 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 177.021 176.870 0.252 0.000 1.165 5 L CA 0.000 54.959 54.840 0.198 0.000 0.813 5 L CB 0.000 42.133 42.059 0.122 0.000 0.961 6 F N 4.775 124.812 119.950 0.146 0.000 2.436 6 F HA 0.765 5.292 4.527 0.000 0.000 0.340 6 F C -0.150 175.728 175.800 0.130 0.000 1.113 6 F CA -0.204 57.874 58.000 0.129 0.000 1.022 6 F CB 1.089 40.200 39.000 0.185 0.000 1.128 6 F HN 0.515 nan 8.300 nan 0.000 0.466 7 R N 5.427 125.512 120.500 -0.691 0.000 2.514 7 R HA 0.297 4.637 4.340 -0.000 0.000 0.301 7 R C -1.550 174.420 176.300 -0.550 0.000 0.962 7 R CA -0.727 55.115 56.100 -0.430 0.000 0.882 7 R CB 1.882 32.021 30.300 -0.267 0.000 1.143 7 R HN 0.783 nan 8.270 nan 0.000 0.452 8 W N 6.177 127.254 121.300 -0.371 0.000 2.715 8 W HA 0.341 5.001 4.660 0.000 0.000 0.331 8 W C -2.850 173.583 176.519 -0.144 0.000 1.031 8 W CA -2.190 55.025 57.345 -0.216 0.000 1.237 8 W CB 2.201 31.675 29.460 0.023 0.000 1.378 8 W HN 0.420 nan 8.180 nan 0.000 0.454 9 P HA 0.331 nan 4.420 nan 0.000 0.282 9 P C -1.269 175.580 177.300 -0.752 0.000 1.249 9 P CA -0.075 62.638 63.100 -0.646 0.000 0.806 9 P CB 2.726 34.090 31.700 -0.560 0.000 0.984 10 V N 2.927 122.551 119.914 -0.484 0.000 2.655 10 V HA 0.336 4.456 4.120 -0.000 0.000 0.301 10 V C 0.098 175.932 176.094 -0.435 0.000 1.082 10 V CA -0.711 61.303 62.300 -0.476 0.000 0.899 10 V CB 2.014 33.448 31.823 -0.648 0.000 1.014 10 V HN 0.539 nan 8.190 nan 0.000 0.429 11 R N 3.448 123.717 120.500 -0.386 0.000 2.349 11 R HA 0.662 5.002 4.340 -0.000 0.000 0.299 11 R C -1.030 174.912 176.300 -0.597 0.000 1.027 11 R CA -0.224 55.589 56.100 -0.479 0.000 0.958 11 R CB 1.566 31.543 30.300 -0.537 0.000 1.047 11 R HN 0.486 nan 8.270 nan 0.000 0.468 12 V N 6.337 125.953 119.914 -0.496 0.000 2.432 12 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 12 V C -0.544 175.273 176.094 -0.462 0.000 1.046 12 V CA -0.131 61.990 62.300 -0.299 0.000 0.945 12 V CB 0.324 32.072 31.823 -0.125 0.000 0.992 12 V HN 0.648 nan 8.190 nan 0.000 0.471 13 Y N 2.583 122.883 120.300 0.000 0.000 2.631 13 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 13 Y C 0.974 176.864 175.900 -0.016 0.000 1.118 13 Y CA -0.864 57.223 58.100 -0.023 0.000 1.206 13 Y CB 0.690 39.176 38.460 0.043 0.000 1.337 13 Y HN 0.483 nan 8.280 nan 0.000 0.515 14 Y N 0.562 120.984 120.300 0.202 0.000 2.193 14 Y HA -0.302 4.248 4.550 -0.000 0.000 0.285 14 Y C 2.327 178.272 175.900 0.076 0.000 1.166 14 Y CA 1.948 60.109 58.100 0.101 0.000 1.181 14 Y CB 0.021 38.524 38.460 0.072 0.000 0.976 14 Y HN 0.707 nan 8.280 nan 0.000 0.520 15 E N -0.303 120.050 120.200 0.255 0.000 2.267 15 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 15 E C 0.846 177.506 176.600 0.101 0.000 0.998 15 E CA 1.624 58.109 56.400 0.143 0.000 0.830 15 E CB -0.268 29.506 29.700 0.123 0.000 0.751 15 E HN 0.510 nan 8.360 nan 0.000 0.491 16 D N 1.326 121.806 120.400 0.133 0.000 2.333 16 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 16 D C 0.980 177.288 176.300 0.013 0.000 0.984 16 D CA 1.096 55.135 54.000 0.066 0.000 0.873 16 D CB 0.310 41.215 40.800 0.175 0.000 0.935 16 D HN 0.325 nan 8.370 nan 0.000 0.521 17 T N -0.243 114.339 114.554 0.046 0.000 2.912 17 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 17 T C -0.241 174.488 174.700 0.048 0.000 0.989 17 T CA -0.822 61.305 62.100 0.044 0.000 0.995 17 T CB 2.203 71.097 68.868 0.044 0.000 1.077 17 T HN -0.064 nan 8.240 nan 0.000 0.531 18 D N -0.871 119.567 120.400 0.062 0.000 2.614 18 D HA 0.564 5.204 4.640 -0.000 0.000 0.264 18 D C 1.180 177.513 176.300 0.055 0.000 1.092 18 D CA -0.626 53.396 54.000 0.038 0.000 1.071 18 D CB 0.716 41.560 40.800 0.073 0.000 1.443 18 D HN 0.603 nan 8.370 nan 0.000 0.528 19 A N -0.386 122.456 122.820 0.037 0.000 2.131 19 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 19 A C 1.913 179.526 177.584 0.047 0.000 1.158 19 A CA 1.710 53.770 52.037 0.039 0.000 0.665 19 A CB -1.438 17.576 19.000 0.023 0.000 0.795 19 A HN 0.668 nan 8.150 nan 0.000 0.460 20 G N -1.743 107.091 108.800 0.057 0.000 2.744 20 G HA2 0.311 4.271 3.960 -0.000 0.000 0.211 20 G HA3 0.311 4.271 3.960 -0.000 0.000 0.211 20 G C 1.217 176.148 174.900 0.052 0.000 1.143 20 G CA 0.529 45.661 45.100 0.053 0.000 0.788 20 G HN 1.639 nan 8.290 nan 0.000 0.534 21 G N -1.514 107.320 108.800 0.057 0.000 2.136 21 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.242 21 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.242 21 G C 0.285 175.212 174.900 0.045 0.000 0.989 21 G CA 0.809 45.940 45.100 0.051 0.000 0.682 21 G HN 1.579 nan 8.290 nan 0.000 0.522 22 V N -3.809 116.140 119.914 0.057 0.000 3.156 22 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 22 V C 0.760 176.887 176.094 0.054 0.000 1.208 22 V CA -1.148 61.190 62.300 0.063 0.000 1.063 22 V CB 1.741 33.616 31.823 0.087 0.000 1.098 22 V HN 0.588 nan 8.190 nan 0.000 0.452 23 V N 1.516 121.450 119.914 0.033 0.000 2.572 23 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 23 V C -0.038 176.013 176.094 -0.071 0.000 1.039 23 V CA 0.093 62.328 62.300 -0.109 0.000 1.055 23 V CB 0.384 31.968 31.823 -0.399 0.000 0.969 23 V HN 0.845 nan 8.190 nan 0.000 0.482 24 Y N 6.057 126.235 120.300 -0.204 0.000 2.526 24 Y HA 0.044 4.594 4.550 -0.000 0.000 0.330 24 Y C 1.906 177.700 175.900 -0.176 0.000 1.156 24 Y CA -0.410 57.609 58.100 -0.134 0.000 1.419 24 Y CB 0.389 38.758 38.460 -0.152 0.000 1.250 24 Y HN 0.833 nan 8.280 nan 0.000 0.540 25 H N 3.896 122.643 119.070 -0.540 0.000 2.457 25 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 25 H C 1.529 176.725 175.328 -0.219 0.000 1.092 25 H CA 1.457 57.306 56.048 -0.332 0.000 1.309 25 H CB -0.730 28.646 29.762 -0.643 0.000 1.382 25 H HN 0.674 nan 8.280 nan 0.000 0.535 26 A N 0.906 123.098 122.820 -1.047 0.000 2.066 26 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 26 A C 2.630 180.074 177.584 -0.234 0.000 1.157 26 A CA 1.042 52.778 52.037 -0.501 0.000 0.670 26 A CB -0.470 18.296 19.000 -0.389 0.000 0.804 26 A HN 0.470 nan 8.150 nan 0.000 0.453 27 S N -0.965 114.552 115.700 -0.304 0.000 2.382 27 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 27 S C 1.701 175.753 174.600 -0.913 0.000 1.027 27 S CA 1.433 59.301 58.200 -0.554 0.000 0.991 27 S CB -0.541 62.278 63.200 -0.635 0.000 0.823 27 S HN 0.698 nan 8.310 nan 0.000 0.469 28 Y N 1.367 121.363 120.300 -0.508 0.000 2.224 28 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 28 Y C 2.461 178.299 175.900 -0.103 0.000 1.146 28 Y CA 0.329 58.217 58.100 -0.354 0.000 1.182 28 Y CB -1.024 37.453 38.460 0.028 0.000 0.983 28 Y HN 0.044 nan 8.280 nan 0.000 0.524 29 V N -0.162 119.862 119.914 0.183 0.000 2.332 29 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 29 V C 2.510 178.701 176.094 0.163 0.000 1.055 29 V CA 1.792 64.236 62.300 0.241 0.000 1.038 29 V CB -1.372 30.525 31.823 0.124 0.000 0.651 29 V HN 0.475 nan 8.190 nan 0.000 0.450 30 A N -0.325 122.512 122.820 0.028 0.000 1.898 30 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 30 A C 2.033 179.759 177.584 0.237 0.000 1.181 30 A CA 1.614 53.699 52.037 0.080 0.000 0.620 30 A CB -0.625 18.388 19.000 0.022 0.000 0.819 30 A HN 0.441 nan 8.150 nan 0.000 0.442 31 F N -1.147 118.849 119.950 0.076 0.000 2.126 31 F HA -0.143 4.385 4.527 0.000 0.000 0.299 31 F C 2.197 178.033 175.800 0.059 0.000 1.096 31 F CA 0.586 58.618 58.000 0.054 0.000 1.255 31 F CB -1.553 37.433 39.000 -0.023 0.000 0.997 31 F HN 0.304 nan 8.300 nan 0.000 0.479 32 Y N 0.234 120.705 120.300 0.286 0.000 2.224 32 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 32 Y C 2.560 178.476 175.900 0.028 0.000 1.146 32 Y CA 1.477 59.660 58.100 0.138 0.000 1.182 32 Y CB -0.697 37.806 38.460 0.071 0.000 0.983 32 Y HN 0.044 nan 8.280 nan 0.000 0.524 33 E N 0.902 121.211 120.200 0.181 0.000 2.077 33 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 33 E C 2.133 178.731 176.600 -0.003 0.000 0.989 33 E CA 1.103 57.523 56.400 0.034 0.000 0.800 33 E CB -0.046 29.680 29.700 0.042 0.000 0.746 33 E HN 0.455 nan 8.360 nan 0.000 0.452 34 R N 0.176 120.712 120.500 0.061 0.000 2.091 34 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 34 R C 2.505 178.674 176.300 -0.218 0.000 1.136 34 R CA 1.364 57.444 56.100 -0.035 0.000 0.959 34 R CB -0.453 29.910 30.300 0.104 0.000 0.856 34 R HN 0.142 nan 8.270 nan 0.000 0.437 35 A N 1.472 124.256 122.820 -0.061 0.000 1.902 35 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 35 A C 2.123 179.680 177.584 -0.044 0.000 1.181 35 A CA 1.295 53.331 52.037 -0.003 0.000 0.623 35 A CB -0.385 18.765 19.000 0.249 0.000 0.818 35 A HN 0.231 nan 8.150 nan 0.000 0.443 36 R N -1.104 119.320 120.500 -0.127 0.000 2.081 36 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 36 R C 2.279 178.441 176.300 -0.231 0.000 1.131 36 R CA 1.744 57.667 56.100 -0.294 0.000 0.960 36 R CB -0.849 29.052 30.300 -0.664 0.000 0.856 36 R HN 0.510 nan 8.270 nan 0.000 0.436 37 T N 1.177 115.609 114.554 -0.203 0.000 2.720 37 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 37 T C 1.577 176.151 174.700 -0.209 0.000 1.037 37 T CA 1.234 63.242 62.100 -0.154 0.000 1.144 37 T CB -0.073 68.718 68.868 -0.129 0.000 0.864 37 T HN 0.221 nan 8.240 nan 0.000 0.444 38 E N 0.745 120.724 120.200 -0.369 0.000 2.152 38 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 38 E C 2.061 178.294 176.600 -0.612 0.000 0.983 38 E CA 0.473 56.592 56.400 -0.469 0.000 0.818 38 E CB -0.376 28.806 29.700 -0.863 0.000 0.758 38 E HN 0.487 nan 8.360 nan 0.000 0.467 39 M N 0.279 119.464 119.600 -0.691 0.000 2.132 39 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 39 M C 2.076 178.265 176.300 -0.185 0.000 1.065 39 M CA 1.183 55.943 55.300 -0.900 0.000 1.122 39 M CB -0.030 32.398 32.600 -0.286 0.000 1.365 39 M HN 0.069 nan 8.290 nan 0.000 0.411 40 L N -0.433 120.775 121.223 -0.025 0.000 2.083 40 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 40 L C 2.748 179.745 176.870 0.211 0.000 1.083 40 L CA 1.258 56.232 54.840 0.224 0.000 0.752 40 L CB -0.703 41.483 42.059 0.212 0.000 0.899 40 L HN 0.376 nan 8.230 nan 0.000 0.433 41 R N -0.608 119.918 120.500 0.043 0.000 2.081 41 R HA -0.248 4.092 4.340 -0.000 0.000 0.235 41 R C 2.414 178.689 176.300 -0.041 0.000 1.131 41 R CA 1.829 57.940 56.100 0.019 0.000 0.960 41 R CB -0.311 29.975 30.300 -0.023 0.000 0.856 41 R HN 0.356 nan 8.270 nan 0.000 0.436 42 H N -0.352 118.612 119.070 -0.176 0.000 2.422 42 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 42 H C 0.580 175.668 175.328 -0.399 0.000 1.098 42 H CA 2.028 57.940 56.048 -0.227 0.000 1.315 42 H CB -0.100 29.520 29.762 -0.238 0.000 1.382 42 H HN 0.334 nan 8.280 nan 0.000 0.523 43 H N -0.452 118.445 119.070 -0.288 0.000 2.660 43 H HA 0.160 4.716 4.556 -0.000 0.000 0.310 43 H C -0.238 174.898 175.328 -0.319 0.000 1.080 43 H CA 0.567 56.427 56.048 -0.313 0.000 1.145 43 H CB -0.621 29.102 29.762 -0.065 0.000 1.432 43 H HN 0.555 nan 8.280 nan 0.000 0.542 44 H N -2.525 116.404 119.070 -0.235 0.000 2.992 44 H HA -0.190 4.366 4.556 -0.000 0.000 0.266 44 H C -0.800 174.258 175.328 -0.451 0.000 1.200 44 H CA 0.655 56.492 56.048 -0.352 0.000 1.135 44 H CB -2.360 27.119 29.762 -0.471 0.000 1.282 44 H HN 0.290 nan 8.280 nan 0.000 0.351 45 F N 1.206 121.233 119.950 0.129 0.000 2.471 45 F HA 0.333 4.860 4.527 0.000 0.000 0.318 45 F C 0.596 176.455 175.800 0.098 0.000 1.308 45 F CA -0.467 57.618 58.000 0.142 0.000 1.162 45 F CB 0.359 39.491 39.000 0.220 0.000 1.383 45 F HN 0.201 nan 8.300 nan 0.000 0.552 46 S N -0.139 115.684 115.700 0.204 0.000 2.617 46 S HA 0.112 4.582 4.470 -0.000 0.000 0.259 46 S C 1.327 176.014 174.600 0.144 0.000 1.301 46 S CA -0.596 57.681 58.200 0.129 0.000 0.984 46 S CB 0.900 64.147 63.200 0.078 0.000 0.954 46 S HN 0.421 nan 8.310 nan 0.000 0.572 47 Q N 0.341 120.197 119.800 0.093 0.000 2.170 47 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 47 Q C 2.250 178.292 176.000 0.070 0.000 0.976 47 Q CA 1.857 57.705 55.803 0.076 0.000 0.858 47 Q CB -0.718 28.049 28.738 0.049 0.000 0.907 47 Q HN 0.946 nan 8.270 nan 0.000 0.433 48 Q N 0.108 119.949 119.800 0.069 0.000 2.020 48 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 48 Q C 1.935 177.983 176.000 0.080 0.000 0.982 48 Q CA 1.621 57.460 55.803 0.060 0.000 0.838 48 Q CB -0.089 28.680 28.738 0.051 0.000 0.899 48 Q HN 0.327 nan 8.270 nan 0.000 0.423 49 A N 0.839 123.730 122.820 0.119 0.000 1.933 49 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 49 A C 2.080 179.790 177.584 0.209 0.000 1.175 49 A CA 1.201 53.343 52.037 0.175 0.000 0.628 49 A CB -0.640 18.497 19.000 0.228 0.000 0.814 49 A HN 0.468 nan 8.150 nan 0.000 0.444 50 L N -1.291 120.039 121.223 0.178 0.000 2.056 50 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 50 L C 2.783 179.656 176.870 0.005 0.000 1.078 50 L CA 0.931 55.815 54.840 0.073 0.000 0.749 50 L CB -0.465 41.614 42.059 0.034 0.000 0.901 50 L HN 0.313 nan 8.230 nan 0.000 0.433 51 M N -0.325 119.285 119.600 0.018 0.000 2.117 51 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 51 M C 2.571 178.875 176.300 0.007 0.000 1.065 51 M CA 1.911 57.209 55.300 -0.002 0.000 1.114 51 M CB -1.312 31.292 32.600 0.008 0.000 1.361 51 M HN 0.278 nan 8.290 nan 0.000 0.408 52 A N -0.356 122.485 122.820 0.034 0.000 1.972 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 52 A C 2.000 179.604 177.584 0.034 0.000 1.169 52 A CA 1.354 53.413 52.037 0.037 0.000 0.635 52 A CB -0.454 18.580 19.000 0.057 0.000 0.810 52 A HN 0.433 nan 8.150 nan 0.000 0.446 53 E N -1.305 118.918 120.200 0.039 0.000 2.481 53 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 53 E C 0.371 176.952 176.600 -0.031 0.000 1.047 53 E CA 0.142 56.553 56.400 0.019 0.000 0.867 53 E CB -0.068 29.648 29.700 0.026 0.000 0.858 53 E HN 0.557 nan 8.360 nan 0.000 0.513 54 R N -0.075 120.401 120.500 -0.041 0.000 3.418 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.274 54 R C -1.379 174.851 176.300 -0.116 0.000 1.108 54 R CA 0.178 56.241 56.100 -0.062 0.000 0.741 54 R CB -1.704 28.570 30.300 -0.044 0.000 1.223 54 R HN -0.087 nan 8.270 nan 0.000 0.434 55 V N 0.262 120.074 119.914 -0.170 0.000 2.735 55 V HA 0.913 5.033 4.120 -0.000 0.000 0.310 55 V C 0.038 175.897 176.094 -0.393 0.000 1.061 55 V CA -0.118 61.991 62.300 -0.318 0.000 0.913 55 V CB 1.909 33.478 31.823 -0.424 0.000 1.005 55 V HN 0.377 nan 8.190 nan 0.000 0.428 56 A N 3.417 125.949 122.820 -0.479 0.000 2.498 56 A HA 0.963 5.283 4.320 -0.000 0.000 0.298 56 A C -1.673 175.593 177.584 -0.530 0.000 1.075 56 A CA -0.407 51.396 52.037 -0.390 0.000 0.714 56 A CB 1.538 20.435 19.000 -0.172 0.000 1.299 56 A HN 0.552 nan 8.150 nan 0.000 0.407 57 F N 0.459 120.390 119.950 -0.033 0.000 2.495 57 F HA 0.637 5.164 4.527 0.000 0.000 0.327 57 F C -0.008 175.775 175.800 -0.030 0.000 1.103 57 F CA -0.736 57.245 58.000 -0.031 0.000 0.949 57 F CB 2.407 41.386 39.000 -0.035 0.000 1.142 57 F HN 0.292 nan 8.300 nan 0.000 0.457 58 V N 3.483 123.507 119.914 0.184 0.000 2.588 58 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 58 V C -0.549 175.588 176.094 0.072 0.000 1.042 58 V CA -1.068 61.286 62.300 0.090 0.000 0.877 58 V CB 1.997 33.851 31.823 0.051 0.000 0.996 58 V HN 0.481 nan 8.190 nan 0.000 0.425 59 V N 5.247 125.183 119.914 0.037 0.000 2.479 59 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 59 V C 1.233 177.337 176.094 0.017 0.000 1.031 59 V CA 0.123 62.433 62.300 0.015 0.000 1.038 59 V CB 0.814 32.635 31.823 -0.004 0.000 0.981 59 V HN 0.949 nan 8.190 nan 0.000 0.478 60 R N 4.461 124.972 120.500 0.017 0.000 2.146 60 R HA 0.253 4.593 4.340 -0.000 0.000 0.206 60 R C 0.608 176.910 176.300 0.003 0.000 1.049 60 R CA 0.965 57.073 56.100 0.013 0.000 1.029 60 R CB 0.243 30.552 30.300 0.016 0.000 0.949 60 R HN 0.651 nan 8.270 nan 0.000 0.471 61 K N -0.216 120.182 120.400 -0.003 0.000 2.543 61 K HA 0.352 4.672 4.320 -0.000 0.000 0.255 61 K C -1.921 174.664 176.600 -0.025 0.000 0.934 61 K CA -0.618 55.662 56.287 -0.011 0.000 0.810 61 K CB 1.554 34.047 32.500 -0.012 0.000 1.315 61 K HN 0.092 nan 8.250 nan 0.000 0.433 62 M N 2.578 122.159 119.600 -0.031 0.000 2.322 62 M HA 0.359 4.839 4.480 -0.000 0.000 0.286 62 M C -1.717 174.546 176.300 -0.062 0.000 1.111 62 M CA -0.265 55.000 55.300 -0.058 0.000 0.941 62 M CB 2.575 35.141 32.600 -0.057 0.000 1.671 62 M HN 0.588 nan 8.290 nan 0.000 0.470 63 T N 3.658 118.155 114.554 -0.096 0.000 2.812 63 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 63 T C -1.208 173.388 174.700 -0.173 0.000 0.990 63 T CA -0.496 61.544 62.100 -0.099 0.000 0.960 63 T CB 1.592 70.413 68.868 -0.079 0.000 0.948 63 T HN 0.444 nan 8.240 nan 0.000 0.438 64 V N 3.049 122.846 119.914 -0.195 0.000 2.656 64 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 64 V C -0.246 175.565 176.094 -0.472 0.000 1.051 64 V CA -0.889 61.186 62.300 -0.375 0.000 0.893 64 V CB 2.044 33.609 31.823 -0.430 0.000 0.999 64 V HN 0.844 nan 8.190 nan 0.000 0.426 65 E N 2.401 122.251 120.200 -0.582 0.000 2.176 65 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 65 E C -1.890 174.130 176.600 -0.966 0.000 0.893 65 E CA -0.622 55.406 56.400 -0.619 0.000 0.761 65 E CB 1.479 30.880 29.700 -0.498 0.000 1.133 65 E HN 0.645 nan 8.360 nan 0.000 0.409 66 Y N 3.622 123.587 120.300 -0.557 0.000 2.342 66 Y HA 0.217 4.767 4.550 -0.000 0.000 0.338 66 Y C -0.158 175.466 175.900 -0.459 0.000 0.965 66 Y CA -0.395 57.422 58.100 -0.472 0.000 1.159 66 Y CB 0.658 38.966 38.460 -0.252 0.000 1.157 66 Y HN 0.634 nan 8.280 nan 0.000 0.486 67 Y N 1.281 121.611 120.300 0.051 0.000 2.422 67 Y HA 0.563 5.113 4.550 0.000 0.000 0.291 67 Y C 0.948 176.870 175.900 0.037 0.000 1.144 67 Y CA -0.051 58.068 58.100 0.032 0.000 1.208 67 Y CB 0.278 38.739 38.460 0.002 0.000 1.195 67 Y HN 0.518 nan 8.280 nan 0.000 0.535 68 A N 0.695 123.626 122.820 0.186 0.000 2.539 68 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 68 A C -2.866 174.790 177.584 0.119 0.000 1.073 68 A CA -1.620 50.495 52.037 0.129 0.000 0.700 68 A CB 1.111 20.178 19.000 0.112 0.000 1.296 68 A HN -0.105 nan 8.150 nan 0.000 0.405 69 P HA 0.573 nan 4.420 nan 0.000 0.278 69 P C -0.471 176.945 177.300 0.194 0.000 1.258 69 P CA -0.116 63.095 63.100 0.185 0.000 0.811 69 P CB 1.741 33.526 31.700 0.142 0.000 1.063 70 A N 2.362 125.354 122.820 0.286 0.000 2.320 70 A HA 0.715 5.035 4.320 -0.000 0.000 0.334 70 A C 0.062 177.717 177.584 0.118 0.000 1.147 70 A CA -0.750 51.413 52.037 0.210 0.000 0.820 70 A CB 1.105 20.295 19.000 0.317 0.000 1.218 70 A HN 0.522 nan 8.150 nan 0.000 0.482 71 R N -0.090 120.440 120.500 0.050 0.000 2.930 71 R HA 0.500 4.840 4.340 -0.000 0.000 0.257 71 R C -0.993 175.273 176.300 -0.056 0.000 1.107 71 R CA -1.136 54.967 56.100 0.004 0.000 0.999 71 R CB 1.188 31.489 30.300 0.001 0.000 1.209 71 R HN 0.632 nan 8.270 nan 0.000 0.486 72 L N 2.111 123.273 121.223 -0.101 0.000 2.615 72 L HA -0.106 4.234 4.340 -0.000 0.000 0.284 72 L C 0.062 176.816 176.870 -0.193 0.000 1.237 72 L CA 1.568 56.287 54.840 -0.200 0.000 0.905 72 L CB -0.185 41.689 42.059 -0.308 0.000 1.149 72 L HN 0.780 nan 8.230 nan 0.000 0.499 73 D N 0.700 120.952 120.400 -0.246 0.000 2.946 73 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 73 D C -0.315 175.867 176.300 -0.196 0.000 1.068 73 D CA 1.401 55.257 54.000 -0.240 0.000 1.011 73 D CB -0.801 39.894 40.800 -0.176 0.000 1.105 73 D HN 0.766 nan 8.370 nan 0.000 0.425 74 D N -0.074 120.232 120.400 -0.157 0.000 2.399 74 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 74 D C 0.553 176.755 176.300 -0.163 0.000 1.133 74 D CA 0.064 53.993 54.000 -0.118 0.000 0.890 74 D CB 0.549 41.314 40.800 -0.058 0.000 1.201 74 D HN 0.136 nan 8.370 nan 0.000 0.432 75 M N 3.274 122.786 119.600 -0.146 0.000 2.088 75 M HA 0.320 4.800 4.480 -0.000 0.000 0.346 75 M C -1.516 174.696 176.300 -0.148 0.000 1.111 75 M CA -0.268 54.924 55.300 -0.179 0.000 1.017 75 M CB 0.385 32.886 32.600 -0.166 0.000 1.568 75 M HN 0.223 nan 8.290 nan 0.000 0.445 76 L N 2.560 123.679 121.223 -0.174 0.000 2.365 76 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 76 L C -0.242 176.536 176.870 -0.153 0.000 1.033 76 L CA -0.838 53.929 54.840 -0.122 0.000 0.802 76 L CB 1.562 43.572 42.059 -0.082 0.000 1.267 76 L HN 0.626 nan 8.230 nan 0.000 0.457 77 E N 1.292 121.435 120.200 -0.095 0.000 2.246 77 E HA 0.402 4.752 4.350 -0.000 0.000 0.266 77 E C -1.517 175.070 176.600 -0.022 0.000 0.880 77 E CA -0.691 55.653 56.400 -0.093 0.000 0.762 77 E CB 1.571 31.222 29.700 -0.083 0.000 1.180 77 E HN 0.322 nan 8.360 nan 0.000 0.416 78 I N 3.614 124.199 120.570 0.024 0.000 2.336 78 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 78 I C -0.052 176.154 176.117 0.147 0.000 0.991 78 I CA -0.516 60.850 61.300 0.110 0.000 1.227 78 I CB 1.137 39.254 38.000 0.194 0.000 1.366 78 I HN 0.621 nan 8.210 nan 0.000 0.466 79 Q N 4.657 124.557 119.800 0.166 0.000 2.307 79 Q HA 0.600 4.940 4.340 -0.000 0.000 0.262 79 Q C -0.742 175.399 176.000 0.235 0.000 0.961 79 Q CA -0.545 55.355 55.803 0.161 0.000 0.882 79 Q CB 2.351 31.157 28.738 0.114 0.000 1.264 79 Q HN 0.561 nan 8.270 nan 0.000 0.446 80 T N 1.779 116.500 114.554 0.278 0.000 2.893 80 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 80 T C -1.156 173.714 174.700 0.283 0.000 1.027 80 T CA -0.753 61.533 62.100 0.310 0.000 0.988 80 T CB 1.924 71.021 68.868 0.382 0.000 1.043 80 T HN 0.630 nan 8.240 nan 0.000 0.461 81 E N 2.061 122.390 120.200 0.216 0.000 2.372 81 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 81 E C -1.447 175.138 176.600 -0.025 0.000 0.946 81 E CA -0.728 55.744 56.400 0.120 0.000 0.769 81 E CB 1.587 31.344 29.700 0.094 0.000 1.230 81 E HN 0.544 nan 8.360 nan 0.000 0.442 82 I N 3.907 124.370 120.570 -0.178 0.000 2.312 82 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 82 I C 1.044 177.018 176.117 -0.240 0.000 1.031 82 I CA -0.151 60.876 61.300 -0.455 0.000 1.293 82 I CB 1.359 38.953 38.000 -0.677 0.000 1.403 82 I HN 0.717 nan 8.210 nan 0.000 0.484 83 T N 0.139 114.564 114.554 -0.216 0.000 3.022 83 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 83 T C 0.531 175.158 174.700 -0.121 0.000 1.060 83 T CA -0.275 61.753 62.100 -0.120 0.000 1.013 83 T CB 0.330 69.153 68.868 -0.075 0.000 0.982 83 T HN 0.463 nan 8.240 nan 0.000 0.508 84 S N 0.076 115.670 115.700 -0.178 0.000 2.535 84 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 84 S C -1.741 172.749 174.600 -0.184 0.000 1.149 84 S CA -0.877 57.238 58.200 -0.142 0.000 0.888 84 S CB 1.789 64.925 63.200 -0.106 0.000 1.110 84 S HN 0.432 nan 8.310 nan 0.000 0.463 85 M N 4.288 123.811 119.600 -0.129 0.000 2.271 85 M HA 0.563 5.043 4.480 -0.000 0.000 0.285 85 M C -1.403 174.855 176.300 -0.069 0.000 1.059 85 M CA -0.375 54.851 55.300 -0.125 0.000 0.940 85 M CB 1.688 34.219 32.600 -0.114 0.000 1.636 85 M HN 0.775 nan 8.290 nan 0.000 0.460 86 R N 3.750 124.215 120.500 -0.057 0.000 2.549 86 R HA 0.501 4.841 4.340 -0.000 0.000 0.291 86 R C 0.404 176.692 176.300 -0.019 0.000 1.164 86 R CA 0.687 56.767 56.100 -0.032 0.000 0.973 86 R CB 1.191 31.472 30.300 -0.031 0.000 1.210 86 R HN 0.977 nan 8.270 nan 0.000 0.422 87 G N 2.699 111.494 108.800 -0.009 0.000 3.773 87 G HA2 -0.511 3.449 3.960 -0.000 0.000 0.355 87 G HA3 -0.511 3.449 3.960 -0.000 0.000 0.355 87 G C 0.724 175.627 174.900 0.005 0.000 1.323 87 G CA 1.519 46.618 45.100 -0.002 0.000 1.103 87 G HN 0.829 nan 8.290 nan 0.000 0.716 88 T N -1.789 112.769 114.554 0.007 0.000 3.085 88 T HA 0.608 4.958 4.350 -0.000 0.000 0.264 88 T C 0.606 175.330 174.700 0.039 0.000 1.019 88 T CA 1.136 63.249 62.100 0.022 0.000 0.910 88 T CB 0.189 69.066 68.868 0.016 0.000 1.059 88 T HN 1.803 nan 8.240 nan 0.000 0.542 89 S N 0.547 116.255 115.700 0.013 0.000 2.632 89 S HA 0.870 5.340 4.470 -0.000 0.000 0.289 89 S C -1.503 173.059 174.600 -0.063 0.000 1.115 89 S CA -0.879 57.323 58.200 0.003 0.000 0.889 89 S CB 1.955 65.154 63.200 -0.002 0.000 1.116 89 S HN 0.120 nan 8.310 nan 0.000 0.486 90 L N 0.897 122.057 121.223 -0.106 0.000 2.409 90 L HA 0.670 5.009 4.340 -0.000 0.000 0.262 90 L C -1.105 175.632 176.870 -0.221 0.000 0.992 90 L CA -0.554 54.129 54.840 -0.261 0.000 0.817 90 L CB 2.316 44.086 42.059 -0.481 0.000 1.350 90 L HN 0.725 nan 8.230 nan 0.000 0.411 91 V N 2.800 122.540 119.914 -0.291 0.000 2.384 91 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 91 V C -0.706 175.214 176.094 -0.290 0.000 1.020 91 V CA -0.500 61.695 62.300 -0.176 0.000 0.850 91 V CB 1.348 33.099 31.823 -0.119 0.000 0.987 91 V HN 0.411 nan 8.190 nan 0.000 0.436 92 F N 2.068 121.927 119.950 -0.152 0.000 2.420 92 F HA 0.541 5.068 4.527 -0.000 0.000 0.342 92 F C 0.766 176.499 175.800 -0.112 0.000 1.113 92 F CA -0.316 57.600 58.000 -0.140 0.000 1.059 92 F CB 2.014 40.923 39.000 -0.152 0.000 1.128 92 F HN 0.317 nan 8.300 nan 0.000 0.475 93 T N 3.895 118.500 114.554 0.086 0.000 2.770 93 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 93 T C -0.522 174.229 174.700 0.085 0.000 0.988 93 T CA -0.680 61.443 62.100 0.039 0.000 0.957 93 T CB 0.916 69.794 68.868 0.016 0.000 0.930 93 T HN 0.523 nan 8.240 nan 0.000 0.443 94 Q N 2.020 121.845 119.800 0.040 0.000 2.484 94 Q HA 0.767 5.106 4.340 -0.000 0.000 0.285 94 Q C -0.573 175.547 176.000 0.200 0.000 1.097 94 Q CA -1.327 54.565 55.803 0.149 0.000 0.802 94 Q CB 2.969 31.819 28.738 0.187 0.000 1.444 94 Q HN 0.698 nan 8.270 nan 0.000 0.429 95 R N -0.119 120.588 120.500 0.345 0.000 2.692 95 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 95 R C -1.632 174.816 176.300 0.247 0.000 1.030 95 R CA -0.753 55.527 56.100 0.300 0.000 0.882 95 R CB 1.110 31.509 30.300 0.166 0.000 1.250 95 R HN 0.536 nan 8.270 nan 0.000 0.465 96 I N 2.553 123.214 120.570 0.152 0.000 2.436 96 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 96 I C -0.171 175.980 176.117 0.057 0.000 1.010 96 I CA -1.185 60.147 61.300 0.052 0.000 1.098 96 I CB 2.085 40.067 38.000 -0.031 0.000 1.266 96 I HN 0.592 nan 8.210 nan 0.000 0.434 97 V N 2.445 122.384 119.914 0.041 0.000 3.074 97 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 97 V C -0.697 175.406 176.094 0.014 0.000 1.117 97 V CA -0.744 61.575 62.300 0.031 0.000 1.014 97 V CB 1.866 33.702 31.823 0.020 0.000 1.057 97 V HN 0.837 nan 8.190 nan 0.000 0.438 98 N N 1.512 120.219 118.700 0.011 0.000 2.643 98 N HA 0.611 5.351 4.740 -0.000 0.000 0.305 98 N C 0.943 176.438 175.510 -0.026 0.000 1.283 98 N CA -0.177 52.870 53.050 -0.006 0.000 0.946 98 N CB 0.619 39.110 38.487 0.007 0.000 1.149 98 N HN 0.993 nan 8.380 nan 0.000 0.600 99 A N -1.204 121.594 122.820 -0.037 0.000 2.178 99 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 99 A C 1.102 178.667 177.584 -0.033 0.000 1.157 99 A CA 1.136 53.146 52.037 -0.044 0.000 0.689 99 A CB -0.757 18.212 19.000 -0.050 0.000 0.787 99 A HN 0.761 nan 8.150 nan 0.000 0.465 100 E N -1.644 118.542 120.200 -0.022 0.000 2.501 100 E HA 0.078 4.428 4.350 -0.000 0.000 0.201 100 E C 0.114 176.706 176.600 -0.014 0.000 1.016 100 E CA -0.100 56.290 56.400 -0.018 0.000 0.920 100 E CB 0.199 29.891 29.700 -0.013 0.000 1.023 100 E HN 0.492 nan 8.360 nan 0.000 0.474 101 N N 0.954 119.646 118.700 -0.014 0.000 2.829 101 N HA -0.129 4.611 4.740 -0.000 0.000 0.250 101 N C -1.026 174.483 175.510 -0.002 0.000 1.090 101 N CA 0.965 54.010 53.050 -0.009 0.000 0.781 101 N CB -1.410 37.070 38.487 -0.012 0.000 1.124 101 N HN 0.032 nan 8.380 nan 0.000 0.559 102 T N 0.921 115.476 114.554 0.002 0.000 2.901 102 T HA 0.253 4.603 4.350 -0.000 0.000 0.301 102 T C 0.421 175.134 174.700 0.022 0.000 1.012 102 T CA -0.338 61.766 62.100 0.007 0.000 1.135 102 T CB 0.836 69.712 68.868 0.013 0.000 0.936 102 T HN 0.241 nan 8.240 nan 0.000 0.539 103 L N 5.116 126.351 121.223 0.020 0.000 2.315 103 L HA 0.288 4.628 4.340 -0.000 0.000 0.283 103 L C 0.664 177.608 176.870 0.124 0.000 1.089 103 L CA 0.231 55.106 54.840 0.057 0.000 0.833 103 L CB -0.134 41.932 42.059 0.013 0.000 1.170 103 L HN 0.689 nan 8.230 nan 0.000 0.442 104 L N 3.776 125.068 121.223 0.114 0.000 2.168 104 L HA 0.226 4.566 4.340 -0.000 0.000 0.203 104 L C 0.102 177.006 176.870 0.057 0.000 1.078 104 L CA 0.326 55.220 54.840 0.090 0.000 0.780 104 L CB -0.287 41.793 42.059 0.035 0.000 0.939 104 L HN 0.865 nan 8.230 nan 0.000 0.451 105 N N -0.709 117.999 118.700 0.014 0.000 3.185 105 N HA 0.336 5.076 4.740 -0.000 0.000 0.238 105 N C -1.459 174.059 175.510 0.014 0.000 1.451 105 N CA -0.971 51.983 53.050 -0.160 0.000 0.888 105 N CB 1.246 39.445 38.487 -0.479 0.000 1.413 105 N HN 0.119 nan 8.380 nan 0.000 0.511 106 E N -0.430 119.720 120.200 -0.083 0.000 2.413 106 E HA 0.821 5.171 4.350 -0.000 0.000 0.277 106 E C -1.723 174.767 176.600 -0.184 0.000 0.958 106 E CA -1.492 54.920 56.400 0.020 0.000 0.779 106 E CB 2.166 31.927 29.700 0.102 0.000 1.278 106 E HN 0.839 nan 8.360 nan 0.000 0.456 107 A N 1.323 123.975 122.820 -0.280 0.000 2.587 107 A HA 0.606 4.926 4.320 -0.000 0.000 0.293 107 A C -1.487 175.935 177.584 -0.269 0.000 1.087 107 A CA -0.722 51.071 52.037 -0.407 0.000 0.692 107 A CB 2.099 20.603 19.000 -0.827 0.000 1.291 107 A HN 0.711 nan 8.150 nan 0.000 0.407 108 E N 0.825 120.905 120.200 -0.200 0.000 2.191 108 E HA 0.597 4.947 4.350 -0.000 0.000 0.263 108 E C -1.785 174.751 176.600 -0.107 0.000 0.881 108 E CA -0.502 55.830 56.400 -0.113 0.000 0.757 108 E CB 1.689 31.345 29.700 -0.074 0.000 1.147 108 E HN 0.431 nan 8.360 nan 0.000 0.414 109 V N 5.470 125.352 119.914 -0.055 0.000 2.407 109 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 109 V C -0.621 175.500 176.094 0.045 0.000 1.018 109 V CA -0.915 61.367 62.300 -0.030 0.000 0.842 109 V CB 1.255 33.033 31.823 -0.075 0.000 0.996 109 V HN 0.641 nan 8.190 nan 0.000 0.426 110 L N 7.220 128.450 121.223 0.012 0.000 2.260 110 L HA 0.685 5.025 4.340 -0.000 0.000 0.289 110 L C -0.383 176.509 176.870 0.037 0.000 1.057 110 L CA 0.410 55.261 54.840 0.019 0.000 0.811 110 L CB 1.276 43.333 42.059 -0.003 0.000 1.184 110 L HN 0.447 nan 8.230 nan 0.000 0.429 111 V N 5.560 125.513 119.914 0.065 0.000 2.715 111 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 111 V C -0.422 175.729 176.094 0.095 0.000 1.054 111 V CA -0.721 61.625 62.300 0.077 0.000 0.928 111 V CB 2.129 33.997 31.823 0.076 0.000 1.007 111 V HN 0.521 nan 8.190 nan 0.000 0.437 112 V N 2.434 122.431 119.914 0.139 0.000 2.495 112 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 112 V C -0.049 176.177 176.094 0.220 0.000 1.031 112 V CA -0.660 61.722 62.300 0.137 0.000 0.871 112 V CB 1.780 33.645 31.823 0.070 0.000 0.988 112 V HN 1.054 nan 8.190 nan 0.000 0.432 113 C N 7.098 126.517 119.300 0.198 0.000 2.576 113 C HA 0.729 5.189 4.460 -0.000 0.000 0.401 113 C C 0.232 175.193 174.990 -0.048 0.000 1.314 113 C CA 0.046 59.101 59.018 0.062 0.000 1.855 113 C CB -0.784 26.995 27.740 0.064 0.000 2.537 113 C HN 0.924 nan 8.230 nan 0.000 0.578 114 V N 3.252 123.085 119.914 -0.135 0.000 3.130 114 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 114 V C -0.610 175.407 176.094 -0.128 0.000 1.158 114 V CA -0.732 61.510 62.300 -0.096 0.000 1.029 114 V CB 1.767 33.556 31.823 -0.056 0.000 1.057 114 V HN 0.820 nan 8.190 nan 0.000 0.436 115 D N 2.176 122.525 120.400 -0.085 0.000 2.348 115 D HA 0.415 5.055 4.640 -0.000 0.000 0.253 115 D C -1.698 174.557 176.300 -0.075 0.000 1.161 115 D CA -1.352 52.600 54.000 -0.080 0.000 0.876 115 D CB 1.900 42.669 40.800 -0.052 0.000 1.160 115 D HN 0.375 nan 8.370 nan 0.000 0.459 116 P HA -0.182 nan 4.420 nan 0.000 0.216 116 P C 1.340 178.615 177.300 -0.042 0.000 1.157 116 P CA 0.619 63.680 63.100 -0.065 0.000 0.880 116 P CB 0.098 31.760 31.700 -0.062 0.000 0.791 117 L N -0.762 120.440 121.223 -0.035 0.000 2.005 117 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 117 L C 1.805 178.662 176.870 -0.021 0.000 1.072 117 L CA 2.126 56.952 54.840 -0.024 0.000 0.744 117 L CB -0.898 41.148 42.059 -0.020 0.000 0.895 117 L HN -0.229 nan 8.230 nan 0.000 0.433 118 K N -0.837 119.549 120.400 -0.024 0.000 2.361 118 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 118 K C 0.740 177.328 176.600 -0.020 0.000 1.039 118 K CA 0.252 56.528 56.287 -0.019 0.000 1.001 118 K CB 0.005 32.495 32.500 -0.018 0.000 0.795 118 K HN 0.405 nan 8.250 nan 0.000 0.495 119 M N 1.581 121.165 119.600 -0.028 0.000 2.302 119 M HA -0.221 4.259 4.480 -0.000 0.000 0.200 119 M C -0.841 175.447 176.300 -0.021 0.000 0.366 119 M CA 0.900 56.183 55.300 -0.027 0.000 0.440 119 M CB -0.986 31.603 32.600 -0.018 0.000 1.475 119 M HN -0.147 nan 8.290 nan 0.000 0.905 120 K N -0.254 120.131 120.400 -0.024 0.000 2.207 120 K HA 0.640 4.960 4.320 -0.000 0.000 0.255 120 K C -2.370 174.218 176.600 -0.021 0.000 0.941 120 K CA -2.096 54.180 56.287 -0.017 0.000 0.825 120 K CB 0.759 33.250 32.500 -0.015 0.000 1.119 120 K HN -0.146 nan 8.250 nan 0.000 0.430 121 P HA -0.023 nan 4.420 nan 0.000 0.263 121 P C -0.534 176.756 177.300 -0.016 0.000 1.175 121 P CA 0.366 63.460 63.100 -0.010 0.000 0.761 121 P CB 0.352 32.051 31.700 -0.001 0.000 0.794 122 R N 1.607 122.095 120.500 -0.020 0.000 2.604 122 R HA 0.764 5.104 4.340 -0.000 0.000 0.270 122 R C -1.157 175.133 176.300 -0.017 0.000 1.052 122 R CA -1.221 54.864 56.100 -0.024 0.000 0.902 122 R CB 1.076 31.352 30.300 -0.040 0.000 1.233 122 R HN 0.335 nan 8.270 nan 0.000 0.455 123 A N 3.629 126.442 122.820 -0.011 0.000 2.565 123 A HA 0.180 4.500 4.320 -0.000 0.000 0.237 123 A C 0.259 177.840 177.584 -0.005 0.000 1.053 123 A CA -0.218 51.817 52.037 -0.003 0.000 0.755 123 A CB -0.070 18.929 19.000 -0.001 0.000 0.980 123 A HN 0.630 nan 8.150 nan 0.000 0.506 124 L N 4.100 125.330 121.223 0.011 0.000 2.534 124 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 124 L C -1.884 174.992 176.870 0.009 0.000 1.178 124 L CA -1.228 53.623 54.840 0.018 0.000 0.907 124 L CB -0.070 42.014 42.059 0.042 0.000 1.164 124 L HN 0.481 nan 8.230 nan 0.000 0.482 125 P HA -0.029 nan 4.420 nan 0.000 0.266 125 P C 0.216 177.541 177.300 0.041 0.000 1.193 125 P CA -0.190 62.914 63.100 0.006 0.000 0.770 125 P CB 0.537 32.230 31.700 -0.011 0.000 0.836 126 K N 1.423 121.853 120.400 0.051 0.000 2.281 126 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 126 K C 1.842 178.509 176.600 0.110 0.000 1.046 126 K CA 1.662 57.991 56.287 0.069 0.000 0.938 126 K CB -0.852 31.678 32.500 0.052 0.000 0.737 126 K HN 0.594 nan 8.250 nan 0.000 0.458 127 S N 0.903 116.686 115.700 0.138 0.000 2.382 127 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 127 S C 2.042 176.889 174.600 0.411 0.000 1.027 127 S CA 1.122 59.475 58.200 0.254 0.000 0.991 127 S CB -0.397 62.990 63.200 0.312 0.000 0.823 127 S HN 0.387 nan 8.310 nan 0.000 0.469 128 I N 0.894 121.604 120.570 0.233 0.000 2.494 128 I HA -0.014 4.156 4.170 -0.000 0.000 0.250 128 I C 2.094 178.416 176.117 0.342 0.000 1.112 128 I CA 0.635 62.076 61.300 0.235 0.000 1.438 128 I CB -0.074 37.864 38.000 -0.104 0.000 1.111 128 I HN 0.168 nan 8.210 nan 0.000 0.431 129 V N 2.002 122.035 119.914 0.199 0.000 2.332 129 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 129 V C 2.728 178.922 176.094 0.166 0.000 1.055 129 V CA 1.969 64.372 62.300 0.170 0.000 1.038 129 V CB -1.234 30.645 31.823 0.093 0.000 0.651 129 V HN 0.587 nan 8.190 nan 0.000 0.450 130 A N -1.189 121.713 122.820 0.135 0.000 2.216 130 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 130 A C 2.179 179.803 177.584 0.067 0.000 1.160 130 A CA 1.170 53.261 52.037 0.089 0.000 0.725 130 A CB -0.296 18.746 19.000 0.069 0.000 0.784 130 A HN 0.465 nan 8.150 nan 0.000 0.472 131 E N -0.958 119.299 120.200 0.096 0.000 2.140 131 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 131 E C -0.280 176.112 176.600 -0.347 0.000 0.973 131 E CA 0.477 56.811 56.400 -0.110 0.000 0.829 131 E CB 0.056 29.715 29.700 -0.068 0.000 0.781 131 E HN 0.527 nan 8.360 nan 0.000 0.466 132 F N 0.000 119.999 119.950 0.082 0.000 2.286 132 F HA 0.000 4.527 4.527 0.000 0.000 0.279 132 F CA 0.000 58.011 58.000 0.018 0.000 1.383 132 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574