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 3lyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 2 V N 0.496 120.360 119.914 -0.084 0.000 2.483 2 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 2 V C -0.751 175.304 176.094 -0.065 0.000 1.027 2 V CA -0.724 61.585 62.300 0.014 0.000 0.855 2 V CB 0.667 32.534 31.823 0.072 0.000 0.995 2 V HN 0.582 nan 8.190 nan 0.000 0.424 3 F N 3.252 123.220 119.950 0.029 0.000 2.382 3 F HA 0.749 5.276 4.527 -0.000 0.000 0.331 3 F C 1.404 177.117 175.800 -0.145 0.000 1.121 3 F CA 1.026 58.963 58.000 -0.105 0.000 1.183 3 F CB 1.430 40.276 39.000 -0.257 0.000 1.207 3 F HN 0.831 nan 8.300 nan 0.000 0.555 4 G N 1.532 110.369 108.800 0.061 0.000 2.425 4 G HA2 0.276 4.236 3.960 -0.000 0.000 0.302 4 G HA3 0.276 4.236 3.960 -0.000 0.000 0.302 4 G C 0.653 175.410 174.900 -0.238 0.000 1.159 4 G CA -0.617 44.482 45.100 -0.002 0.000 0.865 4 G HN 0.759 nan 8.290 nan 0.000 0.515 5 R N 0.375 120.765 120.500 -0.184 0.000 2.112 5 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 5 R C 2.137 178.342 176.300 -0.159 0.000 1.137 5 R CA 2.303 58.278 56.100 -0.209 0.000 0.944 5 R CB -0.511 29.907 30.300 0.196 0.000 0.857 5 R HN 0.525 nan 8.270 nan 0.000 0.435 6 c N 0.462 119.030 118.600 -0.054 0.000 2.481 6 c HA 0.006 4.576 4.570 -0.000 0.000 0.275 6 c C 2.337 176.394 174.090 -0.054 0.000 1.419 6 c CA 0.706 57.013 56.329 -0.036 0.000 1.773 6 c CB -0.721 41.788 42.510 -0.002 0.000 1.862 6 c HN 0.694 nan 8.230 nan 0.000 0.530 7 E N 0.616 120.788 120.200 -0.048 0.000 2.086 7 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 7 E C 2.014 178.565 176.600 -0.082 0.000 0.975 7 E CA 0.678 57.094 56.400 0.027 0.000 0.813 7 E CB -0.565 29.221 29.700 0.143 0.000 0.768 7 E HN 0.351 nan 8.360 nan 0.000 0.457 8 L N 1.638 122.691 121.223 -0.283 0.000 2.046 8 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 8 L C 2.454 179.061 176.870 -0.439 0.000 1.077 8 L CA 2.151 56.560 54.840 -0.719 0.000 0.747 8 L CB -0.950 40.575 42.059 -0.890 0.000 0.896 8 L HN 0.280 nan 8.230 nan 0.000 0.432 9 A N -0.328 122.335 122.820 -0.261 0.000 1.873 9 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 9 A C 2.474 179.984 177.584 -0.123 0.000 1.193 9 A CA 2.415 54.371 52.037 -0.135 0.000 0.629 9 A CB -1.336 17.634 19.000 -0.051 0.000 0.826 9 A HN 0.595 nan 8.150 nan 0.000 0.447 10 A N -0.449 122.304 122.820 -0.112 0.000 1.902 10 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 10 A C 2.529 180.036 177.584 -0.129 0.000 1.181 10 A CA 2.169 54.149 52.037 -0.096 0.000 0.623 10 A CB -1.071 17.892 19.000 -0.061 0.000 0.818 10 A HN 1.125 nan 8.150 nan 0.000 0.443 11 A N -0.448 122.289 122.820 -0.139 0.000 1.883 11 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 11 A C 2.294 179.854 177.584 -0.039 0.000 1.186 11 A CA 1.943 53.924 52.037 -0.093 0.000 0.624 11 A CB -0.589 18.307 19.000 -0.174 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.444 12 M N -1.047 118.466 119.600 -0.144 0.000 2.065 12 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 12 M C 2.377 178.590 176.300 -0.145 0.000 1.069 12 M CA 2.173 57.379 55.300 -0.157 0.000 1.110 12 M CB -0.355 32.120 32.600 -0.209 0.000 1.328 12 M HN 0.434 nan 8.290 nan 0.000 0.405 13 K N -0.206 120.116 120.400 -0.130 0.000 2.097 13 K HA -0.175 4.144 4.320 -0.000 0.000 0.206 13 K C 2.206 178.717 176.600 -0.147 0.000 1.049 13 K CA 1.055 57.276 56.287 -0.109 0.000 0.933 13 K CB -0.061 32.396 32.500 -0.072 0.000 0.717 13 K HN 0.070 nan 8.250 nan 0.000 0.442 14 R N 0.549 120.911 120.500 -0.229 0.000 2.152 14 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 14 R C 0.453 176.480 176.300 -0.455 0.000 1.117 14 R CA 1.576 57.460 56.100 -0.361 0.000 0.981 14 R CB -0.287 29.712 30.300 -0.501 0.000 0.870 14 R HN 0.438 nan 8.270 nan 0.000 0.451 15 H N -1.783 117.206 119.070 -0.135 0.000 2.488 15 H HA 0.265 4.821 4.556 -0.000 0.000 0.294 15 H C 0.638 175.854 175.328 -0.186 0.000 1.088 15 H CA 0.286 56.240 56.048 -0.157 0.000 1.086 15 H CB 0.477 30.122 29.762 -0.196 0.000 1.569 15 H HN 0.296 nan 8.280 nan 0.000 0.548 16 G N 1.467 110.219 108.800 -0.081 0.000 2.421 16 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.300 16 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.300 16 G C 0.788 175.629 174.900 -0.097 0.000 0.974 16 G CA 0.425 45.488 45.100 -0.061 0.000 1.062 16 G HN 0.538 nan 8.290 nan 0.000 0.514 17 L N -0.177 120.904 121.223 -0.237 0.000 2.509 17 L HA 0.090 4.430 4.340 -0.000 0.000 0.222 17 L C 1.616 178.392 176.870 -0.157 0.000 1.123 17 L CA 0.554 55.110 54.840 -0.473 0.000 0.856 17 L CB 0.043 41.516 42.059 -0.978 0.000 0.985 17 L HN 0.584 nan 8.230 nan 0.000 0.456 18 D N 1.000 121.392 120.400 -0.014 0.000 2.349 18 D HA -0.122 4.517 4.640 -0.000 0.000 0.266 18 D C -0.021 176.387 176.300 0.180 0.000 1.293 18 D CA 0.288 54.365 54.000 0.128 0.000 0.926 18 D CB 0.476 41.317 40.800 0.068 0.000 1.090 18 D HN 0.177 nan 8.370 nan 0.000 0.502 19 N N 1.896 120.767 118.700 0.284 0.000 2.925 19 N HA -0.261 4.479 4.740 -0.000 0.000 0.244 19 N C -0.595 175.077 175.510 0.269 0.000 1.000 19 N CA 0.278 53.471 53.050 0.238 0.000 0.895 19 N CB -1.992 36.567 38.487 0.120 0.000 1.119 19 N HN 0.619 nan 8.380 nan 0.000 0.569 20 Y N 2.758 123.221 120.300 0.272 0.000 2.465 20 Y HA 0.127 4.677 4.550 -0.000 0.000 0.331 20 Y C 1.387 177.509 175.900 0.370 0.000 1.102 20 Y CA 0.492 58.728 58.100 0.228 0.000 1.358 20 Y CB 0.457 38.975 38.460 0.096 0.000 1.213 20 Y HN 0.038 nan 8.280 nan 0.000 0.525 21 R N 3.772 124.261 120.500 -0.019 0.000 3.863 21 R HA -0.205 4.135 4.340 -0.000 0.000 0.313 21 R C 0.901 177.247 176.300 0.075 0.000 1.202 21 R CA 1.005 57.163 56.100 0.098 0.000 0.852 21 R CB -2.175 28.339 30.300 0.358 0.000 1.292 21 R HN 1.458 nan 8.270 nan 0.000 0.519 22 G N -1.048 107.768 108.800 0.026 0.000 2.136 22 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.242 22 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.242 22 G C -0.362 174.467 174.900 -0.117 0.000 0.989 22 G CA 0.422 45.471 45.100 -0.085 0.000 0.682 22 G HN 0.358 nan 8.290 nan 0.000 0.522 23 Y N 2.144 122.546 120.300 0.170 0.000 2.587 23 Y HA 0.521 5.071 4.550 -0.000 0.000 0.328 23 Y C 1.188 177.237 175.900 0.247 0.000 0.980 23 Y CA -0.526 57.649 58.100 0.124 0.000 1.272 23 Y CB 0.768 39.163 38.460 -0.107 0.000 1.094 23 Y HN 0.436 nan 8.280 nan 0.000 0.503 24 S N 1.903 117.787 115.700 0.308 0.000 2.558 24 S HA -0.153 4.317 4.470 -0.000 0.000 0.297 24 S C 1.434 176.257 174.600 0.372 0.000 1.283 24 S CA -0.380 57.989 58.200 0.283 0.000 1.044 24 S CB 0.609 63.928 63.200 0.199 0.000 0.789 24 S HN 0.892 nan 8.310 nan 0.000 0.500 25 L N 2.790 124.222 121.223 0.348 0.000 2.051 25 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 25 L C 2.643 179.686 176.870 0.287 0.000 1.076 25 L CA 2.066 57.106 54.840 0.333 0.000 0.758 25 L CB -1.306 40.860 42.059 0.179 0.000 0.890 25 L HN 1.040 nan 8.230 nan 0.000 0.433 26 G N -0.760 108.189 108.800 0.248 0.000 2.475 26 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 26 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 26 G C 1.371 176.370 174.900 0.164 0.000 1.125 26 G CA 0.852 46.116 45.100 0.274 0.000 0.755 26 G HN 0.384 nan 8.290 nan 0.000 0.565 27 N N 0.274 119.065 118.700 0.151 0.000 2.058 27 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 27 N C 2.012 177.470 175.510 -0.087 0.000 1.037 27 N CA 1.284 54.387 53.050 0.088 0.000 0.848 27 N CB -0.364 38.175 38.487 0.087 0.000 1.021 27 N HN 0.606 nan 8.380 nan 0.000 0.422 28 W N 1.027 122.293 121.300 -0.056 0.000 2.381 28 W HA -0.039 4.621 4.660 -0.000 0.000 0.301 28 W C 2.359 178.754 176.519 -0.208 0.000 1.205 28 W CA 0.098 57.313 57.345 -0.216 0.000 1.285 28 W CB -0.704 28.629 29.460 -0.212 0.000 1.133 28 W HN -0.171 nan 8.180 nan 0.000 0.521 29 V N -0.348 119.615 119.914 0.082 0.000 2.358 29 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 29 V C 2.169 178.139 176.094 -0.206 0.000 1.047 29 V CA 1.769 64.093 62.300 0.040 0.000 1.035 29 V CB -1.177 30.731 31.823 0.141 0.000 0.658 29 V HN 0.442 nan 8.190 nan 0.000 0.452 30 c N 0.379 118.649 118.600 -0.549 0.000 2.425 30 c HA -0.060 4.510 4.570 -0.000 0.000 0.277 30 c C 3.055 176.804 174.090 -0.568 0.000 1.280 30 c CA 0.820 56.461 56.329 -1.147 0.000 1.744 30 c CB -1.180 40.667 42.510 -1.104 0.000 1.989 30 c HN 0.574 nan 8.230 nan 0.000 0.491 31 A N 0.479 123.159 122.820 -0.234 0.000 1.898 31 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 31 A C 2.512 179.988 177.584 -0.181 0.000 1.181 31 A CA 2.145 54.114 52.037 -0.113 0.000 0.620 31 A CB -1.232 17.629 19.000 -0.232 0.000 0.819 31 A HN 0.838 nan 8.150 nan 0.000 0.442 32 A N -0.139 122.571 122.820 -0.182 0.000 1.873 32 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 32 A C 2.170 179.609 177.584 -0.242 0.000 1.193 32 A CA 1.970 53.958 52.037 -0.081 0.000 0.629 32 A CB -0.507 18.567 19.000 0.123 0.000 0.826 32 A HN 0.426 nan 8.150 nan 0.000 0.447 33 K N -1.315 118.736 120.400 -0.582 0.000 2.009 33 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 33 K C 1.713 177.831 176.600 -0.803 0.000 1.049 33 K CA 1.782 57.363 56.287 -1.177 0.000 0.929 33 K CB -0.466 31.129 32.500 -1.508 0.000 0.714 33 K HN 0.541 nan 8.250 nan 0.000 0.440 34 F N 0.922 120.690 119.950 -0.304 0.000 2.293 34 F HA -0.012 4.514 4.527 -0.000 0.000 0.297 34 F C 2.401 178.140 175.800 -0.102 0.000 1.089 34 F CA 0.618 58.516 58.000 -0.171 0.000 1.377 34 F CB -0.506 38.412 39.000 -0.138 0.000 1.051 34 F HN 0.106 nan 8.300 nan 0.000 0.511 35 E N 0.223 120.451 120.200 0.047 0.000 2.028 35 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 35 E C 2.021 178.640 176.600 0.032 0.000 0.984 35 E CA 1.923 58.357 56.400 0.056 0.000 0.800 35 E CB 0.020 29.742 29.700 0.038 0.000 0.758 35 E HN 0.272 nan 8.360 nan 0.000 0.448 36 S N -1.516 114.177 115.700 -0.011 0.000 2.649 36 S HA 0.124 4.594 4.470 -0.000 0.000 0.246 36 S C 0.600 175.191 174.600 -0.015 0.000 1.057 36 S CA 0.133 58.341 58.200 0.014 0.000 1.051 36 S CB 0.474 63.711 63.200 0.062 0.000 1.018 36 S HN 0.273 nan 8.310 nan 0.000 0.569 37 N N 0.895 119.509 118.700 -0.144 0.000 2.747 37 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 37 N C -0.461 174.952 175.510 -0.161 0.000 1.107 37 N CA 1.022 53.882 53.050 -0.318 0.000 0.707 37 N CB -1.935 36.437 38.487 -0.191 0.000 1.054 37 N HN 0.550 nan 8.380 nan 0.000 0.555 38 F N -3.597 116.358 119.950 0.008 0.000 2.544 38 F HA -0.243 4.284 4.527 -0.000 0.000 0.389 38 F C 0.907 176.789 175.800 0.137 0.000 0.588 38 F CA 0.695 58.745 58.000 0.084 0.000 1.461 38 F CB -2.176 36.893 39.000 0.114 0.000 1.995 38 F HN 0.318 nan 8.300 nan 0.000 0.282 39 N N 1.767 120.613 118.700 0.243 0.000 2.402 39 N HA 0.196 4.936 4.740 -0.000 0.000 0.259 39 N C 1.332 176.932 175.510 0.150 0.000 1.167 39 N CA 0.995 54.140 53.050 0.159 0.000 0.949 39 N CB 0.787 39.330 38.487 0.093 0.000 1.212 39 N HN 0.351 nan 8.380 nan 0.000 0.493 40 T N 1.231 115.884 114.554 0.165 0.000 2.802 40 T HA -0.302 4.048 4.350 -0.000 0.000 0.269 40 T C 0.931 175.695 174.700 0.106 0.000 1.062 40 T CA 1.667 63.860 62.100 0.155 0.000 1.133 40 T CB -0.173 68.757 68.868 0.103 0.000 0.852 40 T HN 0.646 nan 8.240 nan 0.000 0.485 41 Q N 0.729 120.577 119.800 0.081 0.000 2.175 41 Q HA 0.705 5.045 4.340 -0.000 0.000 0.225 41 Q C 0.416 176.450 176.000 0.058 0.000 0.837 41 Q CA -0.101 55.744 55.803 0.070 0.000 1.032 41 Q CB -0.181 28.586 28.738 0.049 0.000 1.137 41 Q HN 0.532 nan 8.270 nan 0.000 0.483 42 A N 0.857 123.713 122.820 0.060 0.000 2.450 42 A HA 0.556 4.876 4.320 -0.000 0.000 0.255 42 A C -0.234 177.354 177.584 0.006 0.000 1.096 42 A CA 0.107 52.164 52.037 0.034 0.000 0.778 42 A CB 0.264 19.290 19.000 0.043 0.000 1.031 42 A HN 0.291 nan 8.150 nan 0.000 0.494 43 T N 2.904 117.426 114.554 -0.054 0.000 2.921 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 43 T C -0.724 173.886 174.700 -0.151 0.000 1.013 43 T CA -0.657 61.329 62.100 -0.191 0.000 0.990 43 T CB 1.125 69.856 68.868 -0.229 0.000 1.023 43 T HN 0.710 nan 8.240 nan 0.000 0.447 44 N N 1.281 119.865 118.700 -0.194 0.000 2.430 44 N HA 0.445 5.185 4.740 -0.000 0.000 0.290 44 N C -0.945 174.500 175.510 -0.108 0.000 1.063 44 N CA -0.912 52.077 53.050 -0.101 0.000 0.883 44 N CB 2.141 40.606 38.487 -0.038 0.000 1.465 44 N HN 0.285 nan 8.380 nan 0.000 0.493 45 R N 1.826 122.283 120.500 -0.073 0.000 2.441 45 R HA 0.309 4.649 4.340 -0.000 0.000 0.284 45 R C -0.902 175.393 176.300 -0.008 0.000 1.070 45 R CA 0.097 56.171 56.100 -0.043 0.000 1.047 45 R CB 0.192 30.477 30.300 -0.026 0.000 1.016 45 R HN 0.556 nan 8.270 nan 0.000 0.477 46 N N -0.122 118.586 118.700 0.012 0.000 2.525 46 N HA 0.337 5.077 4.740 -0.000 0.000 0.288 46 N C -0.033 175.494 175.510 0.028 0.000 1.242 46 N CA -0.296 52.771 53.050 0.029 0.000 0.905 46 N CB 1.431 39.949 38.487 0.052 0.000 1.258 46 N HN 0.800 nan 8.380 nan 0.000 0.551 47 T N -1.912 112.659 114.554 0.027 0.000 5.570 47 T HA -0.030 4.320 4.350 -0.000 0.000 0.280 47 T C 0.093 174.809 174.700 0.026 0.000 0.813 47 T CA 0.362 62.474 62.100 0.021 0.000 1.702 47 T CB -0.589 68.288 68.868 0.016 0.000 1.406 47 T HN 0.468 nan 8.240 nan 0.000 0.284 48 D N 1.801 122.213 120.400 0.020 0.000 2.924 48 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 48 D C 1.311 177.629 176.300 0.030 0.000 1.221 48 D CA 1.297 55.308 54.000 0.019 0.000 0.596 48 D CB -1.591 39.217 40.800 0.012 0.000 1.012 48 D HN 1.065 nan 8.370 nan 0.000 0.398 49 G N -0.437 108.382 108.800 0.032 0.000 2.271 49 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.283 49 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.283 49 G C 0.688 175.627 174.900 0.064 0.000 1.002 49 G CA 1.087 46.211 45.100 0.041 0.000 0.701 49 G HN 0.505 nan 8.290 nan 0.000 0.528 50 S N -1.016 114.729 115.700 0.076 0.000 2.681 50 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 50 S C 0.297 174.959 174.600 0.104 0.000 1.209 50 S CA 0.331 58.602 58.200 0.118 0.000 0.988 50 S CB 1.536 64.822 63.200 0.143 0.000 1.006 50 S HN 0.406 nan 8.310 nan 0.000 0.558 51 T N 1.684 116.331 114.554 0.155 0.000 2.982 51 T HA 0.313 4.663 4.350 -0.000 0.000 0.321 51 T C -1.958 172.773 174.700 0.052 0.000 1.229 51 T CA -0.804 61.313 62.100 0.028 0.000 1.044 51 T CB 1.309 70.137 68.868 -0.067 0.000 1.184 51 T HN 0.403 nan 8.240 nan 0.000 0.477 52 D N 1.881 122.248 120.400 -0.055 0.000 2.280 52 D HA 0.391 5.031 4.640 -0.000 0.000 0.243 52 D C -0.890 175.329 176.300 -0.135 0.000 1.129 52 D CA 0.135 54.152 54.000 0.028 0.000 0.848 52 D CB 0.587 41.427 40.800 0.067 0.000 1.107 52 D HN 0.376 nan 8.370 nan 0.000 0.471 53 Y N 0.886 121.234 120.300 0.082 0.000 2.352 53 Y HA 0.507 5.058 4.550 0.001 0.000 0.339 53 Y C 1.248 177.185 175.900 0.061 0.000 0.992 53 Y CA -0.166 57.974 58.100 0.066 0.000 1.100 53 Y CB 1.993 40.488 38.460 0.059 0.000 1.192 53 Y HN 0.644 nan 8.280 nan 0.000 0.458 54 G N 2.007 110.921 108.800 0.190 0.000 2.693 54 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 54 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 54 G C 0.842 175.805 174.900 0.104 0.000 1.354 54 G CA -0.125 45.059 45.100 0.139 0.000 0.873 54 G HN 0.884 nan 8.290 nan 0.000 0.562 55 I N -1.551 119.073 120.570 0.090 0.000 2.091 55 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 55 I C 2.268 178.402 176.117 0.029 0.000 1.046 55 I CA 2.157 63.502 61.300 0.073 0.000 1.306 55 I CB -0.520 37.496 38.000 0.027 0.000 1.018 55 I HN 0.287 nan 8.210 nan 0.000 0.404 56 L N 1.182 122.405 121.223 0.000 0.000 2.783 56 L HA 0.171 4.511 4.340 -0.000 0.000 0.236 56 L C -0.002 176.963 176.870 0.159 0.000 1.225 56 L CA -0.237 54.581 54.840 -0.037 0.000 1.026 56 L CB -0.304 41.661 42.059 -0.157 0.000 1.314 56 L HN 0.292 nan 8.230 nan 0.000 0.489 57 Q N 1.317 121.207 119.800 0.150 0.000 2.394 57 Q HA -0.197 4.143 4.340 -0.000 0.000 0.369 57 Q C -0.206 175.936 176.000 0.237 0.000 1.312 57 Q CA 1.180 57.090 55.803 0.178 0.000 1.155 57 Q CB -1.401 27.430 28.738 0.155 0.000 1.311 57 Q HN 0.505 nan 8.270 nan 0.000 0.315 58 I N 1.022 121.727 120.570 0.225 0.000 2.428 58 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 58 I C 0.994 177.249 176.117 0.230 0.000 1.019 58 I CA -0.361 61.036 61.300 0.162 0.000 1.351 58 I CB 0.828 38.874 38.000 0.077 0.000 1.412 58 I HN 0.200 nan 8.210 nan 0.000 0.513 59 N N 2.512 121.336 118.700 0.206 0.000 2.472 59 N HA 0.055 4.795 4.740 -0.000 0.000 0.277 59 N C 0.966 176.687 175.510 0.352 0.000 1.081 59 N CA -0.163 53.074 53.050 0.312 0.000 0.973 59 N CB 0.943 39.633 38.487 0.338 0.000 1.105 59 N HN 0.634 nan 8.380 nan 0.000 0.470 60 S N 2.483 118.389 115.700 0.345 0.000 2.562 60 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 60 S C 1.720 176.454 174.600 0.224 0.000 0.975 60 S CA 0.167 58.514 58.200 0.245 0.000 0.918 60 S CB 0.001 63.358 63.200 0.262 0.000 0.772 60 S HN 0.602 nan 8.310 nan 0.000 0.531 61 R N 0.800 121.480 120.500 0.299 0.000 2.189 61 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 61 R C 0.299 176.756 176.300 0.263 0.000 1.092 61 R CA 1.157 57.401 56.100 0.239 0.000 0.989 61 R CB 0.095 30.530 30.300 0.225 0.000 0.876 61 R HN 0.759 nan 8.270 nan 0.000 0.457 62 W N -3.576 117.645 121.300 -0.132 0.000 2.959 62 W HA 0.268 4.927 4.660 -0.001 0.000 0.358 62 W C -0.377 175.951 176.519 -0.318 0.000 1.228 62 W CA -1.978 55.109 57.345 -0.430 0.000 1.183 62 W CB -0.698 28.317 29.460 -0.743 0.000 1.467 62 W HN 0.137 nan 8.180 nan 0.000 0.578 63 W N -1.357 119.955 121.300 0.020 0.000 0.537 63 W HA -0.303 4.357 4.660 0.000 0.000 0.215 63 W C 0.720 177.196 176.519 -0.071 0.000 0.916 63 W CA 2.866 60.140 57.345 -0.119 0.000 0.333 63 W CB -1.794 27.499 29.460 -0.278 0.000 1.910 63 W HN 0.788 nan 8.180 nan 0.000 1.297 64 c N -0.500 118.195 118.600 0.159 0.000 2.994 64 c HA 0.738 5.308 4.570 -0.000 0.000 0.305 64 c C -0.265 173.813 174.090 -0.019 0.000 1.251 64 c CA -0.969 55.380 56.329 0.034 0.000 1.478 64 c CB 1.595 44.089 42.510 -0.028 0.000 1.922 64 c HN 0.350 nan 8.230 nan 0.000 0.472 65 N N 1.487 120.152 118.700 -0.058 0.000 2.419 65 N HA 0.302 5.042 4.740 -0.000 0.000 0.277 65 N C -0.228 175.217 175.510 -0.109 0.000 1.006 65 N CA 0.148 53.166 53.050 -0.055 0.000 0.923 65 N CB 1.662 40.131 38.487 -0.030 0.000 1.140 65 N HN 0.980 nan 8.380 nan 0.000 0.488 66 D N 2.756 123.110 120.400 -0.076 0.000 2.479 66 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 66 D C 1.076 177.384 176.300 0.013 0.000 1.110 66 D CA 0.633 54.600 54.000 -0.055 0.000 0.841 66 D CB 0.325 41.135 40.800 0.017 0.000 1.040 66 D HN 0.744 nan 8.370 nan 0.000 0.505 67 G N 2.734 111.541 108.800 0.012 0.000 3.076 67 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.256 67 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.256 67 G C 1.070 175.991 174.900 0.035 0.000 1.589 67 G CA 0.870 45.982 45.100 0.020 0.000 1.044 67 G HN 0.449 nan 8.290 nan 0.000 0.563 68 R N 0.701 121.227 120.500 0.043 0.000 2.585 68 R HA -0.162 4.178 4.340 -0.000 0.000 0.256 68 R C 0.517 176.848 176.300 0.052 0.000 1.121 68 R CA 2.027 58.155 56.100 0.048 0.000 1.059 68 R CB -1.858 28.477 30.300 0.058 0.000 0.779 68 R HN 0.526 nan 8.270 nan 0.000 0.535 69 T N 2.185 116.773 114.554 0.058 0.000 2.780 69 T HA 0.179 4.529 4.350 -0.000 0.000 0.294 69 T C -1.634 173.086 174.700 0.033 0.000 0.949 69 T CA -1.538 60.597 62.100 0.058 0.000 1.074 69 T CB 1.815 70.732 68.868 0.083 0.000 0.910 69 T HN 0.026 nan 8.240 nan 0.000 0.501 70 P HA 0.024 nan 4.420 nan 0.000 0.212 70 P C 0.828 178.126 177.300 -0.003 0.000 1.180 70 P CA 0.575 63.679 63.100 0.008 0.000 0.906 70 P CB 0.062 31.765 31.700 0.005 0.000 0.782 71 G N -0.185 108.609 108.800 -0.010 0.000 2.696 71 G HA2 0.452 4.412 3.960 -0.000 0.000 0.329 71 G HA3 0.452 4.412 3.960 -0.000 0.000 0.329 71 G C -0.353 174.530 174.900 -0.027 0.000 0.973 71 G CA -0.002 45.079 45.100 -0.032 0.000 1.257 71 G HN 0.329 nan 8.290 nan 0.000 0.456 72 S N 1.866 117.557 115.700 -0.016 0.000 2.661 72 S HA 0.940 5.410 4.470 -0.000 0.000 0.285 72 S C -0.632 173.960 174.600 -0.013 0.000 1.138 72 S CA -0.978 57.223 58.200 0.001 0.000 0.855 72 S CB 2.739 65.955 63.200 0.027 0.000 1.136 72 S HN 0.539 nan 8.310 nan 0.000 0.484 73 R N 0.564 121.061 120.500 -0.005 0.000 2.709 73 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 73 R C -1.862 174.436 176.300 -0.003 0.000 1.038 73 R CA -0.653 55.438 56.100 -0.016 0.000 0.872 73 R CB 0.773 31.049 30.300 -0.039 0.000 1.259 73 R HN 0.857 nan 8.270 nan 0.000 0.473 74 N N 2.279 120.978 118.700 -0.002 0.000 2.746 74 N HA 0.147 4.887 4.740 -0.000 0.000 0.250 74 N C -0.243 175.286 175.510 0.032 0.000 1.146 74 N CA -0.357 52.708 53.050 0.024 0.000 0.828 74 N CB 1.132 39.633 38.487 0.023 0.000 1.158 74 N HN 0.364 nan 8.380 nan 0.000 0.519 75 L N 0.283 121.514 121.223 0.013 0.000 2.261 75 L HA -0.077 4.263 4.340 -0.000 0.000 0.216 75 L C 1.701 178.665 176.870 0.156 0.000 1.114 75 L CA 1.381 56.248 54.840 0.045 0.000 0.777 75 L CB -0.176 41.811 42.059 -0.120 0.000 0.910 75 L HN 0.587 nan 8.230 nan 0.000 0.440 76 c N -0.754 117.953 118.600 0.178 0.000 2.697 76 c HA 0.167 4.737 4.570 -0.000 0.000 0.267 76 c C 1.361 175.483 174.090 0.052 0.000 1.278 76 c CA -0.553 55.846 56.329 0.118 0.000 1.708 76 c CB -1.559 41.018 42.510 0.111 0.000 1.860 76 c HN 0.620 nan 8.230 nan 0.000 0.589 77 N N 1.223 119.948 118.700 0.042 0.000 2.708 77 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 77 N C -0.548 174.962 175.510 0.001 0.000 1.097 77 N CA 1.182 54.242 53.050 0.016 0.000 0.710 77 N CB -0.876 37.620 38.487 0.014 0.000 1.032 77 N HN 0.661 nan 8.380 nan 0.000 0.551 78 I N -3.706 116.861 120.570 -0.006 0.000 2.934 78 I HA 0.650 4.820 4.170 -0.000 0.000 0.306 78 I C -2.819 173.268 176.117 -0.050 0.000 1.110 78 I CA -2.487 58.796 61.300 -0.027 0.000 1.019 78 I CB 1.977 39.956 38.000 -0.035 0.000 1.227 78 I HN -0.283 nan 8.210 nan 0.000 0.434 79 P HA 0.211 nan 4.420 nan 0.000 0.276 79 P C 0.224 177.428 177.300 -0.160 0.000 1.230 79 P CA -0.385 62.660 63.100 -0.092 0.000 0.776 79 P CB 0.832 32.496 31.700 -0.060 0.000 0.888 80 c N 1.426 119.850 118.600 -0.293 0.000 2.409 80 c HA -0.129 4.441 4.570 -0.000 0.000 0.288 80 c C 2.699 176.564 174.090 -0.376 0.000 1.395 80 c CA 1.804 57.779 56.329 -0.590 0.000 1.792 80 c CB -1.868 39.771 42.510 -1.453 0.000 1.847 80 c HN 0.701 nan 8.230 nan 0.000 0.534 81 S N 1.545 117.137 115.700 -0.180 0.000 2.383 81 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 81 S C 1.880 176.468 174.600 -0.020 0.000 1.026 81 S CA 1.263 59.440 58.200 -0.039 0.000 0.981 81 S CB -0.411 62.780 63.200 -0.016 0.000 0.818 81 S HN 0.604 nan 8.310 nan 0.000 0.472 82 A N 0.305 123.099 122.820 -0.044 0.000 2.209 82 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 82 A C 1.681 179.250 177.584 -0.024 0.000 1.158 82 A CA 0.529 52.548 52.037 -0.030 0.000 0.742 82 A CB -0.416 18.560 19.000 -0.040 0.000 0.790 82 A HN 0.497 nan 8.150 nan 0.000 0.472 83 L N -0.809 120.402 121.223 -0.020 0.000 2.872 83 L HA 0.410 4.750 4.340 -0.000 0.000 0.245 83 L C 0.641 177.555 176.870 0.073 0.000 1.211 83 L CA 0.629 55.475 54.840 0.010 0.000 1.013 83 L CB 0.205 42.262 42.059 -0.004 0.000 1.326 83 L HN 0.330 nan 8.230 nan 0.000 0.525 84 L N -1.688 119.578 121.223 0.071 0.000 3.229 84 L HA 0.273 4.613 4.340 -0.000 0.000 0.286 84 L C 0.850 177.759 176.870 0.064 0.000 1.239 84 L CA -0.004 54.895 54.840 0.099 0.000 1.035 84 L CB 0.645 42.785 42.059 0.135 0.000 1.408 84 L HN 0.120 nan 8.230 nan 0.000 0.593 85 S N -0.752 114.974 115.700 0.044 0.000 2.617 85 S HA 0.149 4.619 4.470 -0.000 0.000 0.259 85 S C 1.236 175.867 174.600 0.051 0.000 1.301 85 S CA -0.071 58.147 58.200 0.030 0.000 0.984 85 S CB 1.343 64.549 63.200 0.010 0.000 0.954 85 S HN 0.201 nan 8.310 nan 0.000 0.572 86 S N 0.754 116.472 115.700 0.030 0.000 2.540 86 S HA 0.273 4.743 4.470 -0.000 0.000 0.218 86 S C -0.947 173.696 174.600 0.071 0.000 0.977 86 S CA -0.255 57.947 58.200 0.003 0.000 0.918 86 S CB -0.020 63.139 63.200 -0.068 0.000 0.806 86 S HN 0.634 nan 8.310 nan 0.000 0.496 87 D N 0.544 120.997 120.400 0.088 0.000 2.505 87 D HA 0.392 5.032 4.640 -0.000 0.000 0.250 87 D C 0.465 176.773 176.300 0.014 0.000 1.164 87 D CA -0.524 53.532 54.000 0.093 0.000 0.870 87 D CB 1.097 41.933 40.800 0.060 0.000 1.160 87 D HN -0.156 nan 8.370 nan 0.000 0.549 88 I N 1.353 121.911 120.570 -0.019 0.000 2.423 88 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 88 I C 2.169 178.092 176.117 -0.324 0.000 1.151 88 I CA 1.213 62.413 61.300 -0.167 0.000 1.421 88 I CB -0.810 37.041 38.000 -0.248 0.000 1.079 88 I HN 0.459 nan 8.210 nan 0.000 0.431 89 T N 0.943 115.223 114.554 -0.458 0.000 2.582 89 T HA -0.422 3.928 4.350 -0.000 0.000 0.238 89 T C 1.909 176.425 174.700 -0.306 0.000 1.283 89 T CA 2.656 64.471 62.100 -0.475 0.000 1.101 89 T CB -0.879 67.844 68.868 -0.241 0.000 0.823 89 T HN 0.545 nan 8.240 nan 0.000 0.467 90 A N 0.489 123.193 122.820 -0.195 0.000 1.873 90 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 90 A C 2.634 180.129 177.584 -0.149 0.000 1.186 90 A CA 2.166 54.118 52.037 -0.141 0.000 0.616 90 A CB -0.864 18.082 19.000 -0.090 0.000 0.823 90 A HN 0.478 nan 8.150 nan 0.000 0.442 91 S N -0.459 115.153 115.700 -0.148 0.000 2.359 91 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 91 S C 2.121 176.598 174.600 -0.205 0.000 1.035 91 S CA 1.831 59.950 58.200 -0.134 0.000 1.018 91 S CB -0.804 62.337 63.200 -0.098 0.000 0.876 91 S HN 0.950 nan 8.310 nan 0.000 0.448 92 V N 1.336 121.075 119.914 -0.290 0.000 2.407 92 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 92 V C 1.919 177.798 176.094 -0.357 0.000 1.055 92 V CA 2.006 64.074 62.300 -0.386 0.000 1.049 92 V CB -0.844 30.717 31.823 -0.437 0.000 0.662 92 V HN 0.417 nan 8.190 nan 0.000 0.455 93 N N -0.343 118.194 118.700 -0.273 0.000 2.120 93 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 93 N C 1.970 177.361 175.510 -0.199 0.000 1.024 93 N CA 1.976 54.894 53.050 -0.221 0.000 0.852 93 N CB -0.251 38.143 38.487 -0.155 0.000 1.003 93 N HN 0.671 nan 8.380 nan 0.000 0.424 94 c N 0.975 119.466 118.600 -0.181 0.000 2.462 94 c HA 0.081 4.651 4.570 -0.000 0.000 0.278 94 c C 2.898 176.821 174.090 -0.278 0.000 1.253 94 c CA 1.120 57.336 56.329 -0.187 0.000 1.713 94 c CB -1.300 41.122 42.510 -0.146 0.000 2.049 94 c HN 0.516 nan 8.230 nan 0.000 0.477 95 A N -0.183 122.517 122.820 -0.201 0.000 2.032 95 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 95 A C 2.147 179.667 177.584 -0.106 0.000 1.165 95 A CA 1.978 53.983 52.037 -0.054 0.000 0.645 95 A CB -0.573 18.355 19.000 -0.120 0.000 0.807 95 A HN 0.793 nan 8.150 nan 0.000 0.453 96 K N -0.369 119.849 120.400 -0.302 0.000 2.167 96 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 96 K C 1.744 178.238 176.600 -0.176 0.000 1.052 96 K CA 1.316 57.370 56.287 -0.388 0.000 0.956 96 K CB -0.036 32.124 32.500 -0.566 0.000 0.735 96 K HN 0.559 nan 8.250 nan 0.000 0.451 97 K N 0.264 120.544 120.400 -0.200 0.000 2.305 97 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 97 K C 1.767 178.189 176.600 -0.298 0.000 1.047 97 K CA 0.781 56.987 56.287 -0.135 0.000 0.976 97 K CB 0.131 32.598 32.500 -0.055 0.000 0.765 97 K HN 0.138 nan 8.250 nan 0.000 0.474 98 I N 1.397 121.629 120.570 -0.564 0.000 2.584 98 I HA -0.155 4.015 4.170 -0.000 0.000 0.255 98 I C 2.181 178.065 176.117 -0.389 0.000 1.145 98 I CA 0.428 61.234 61.300 -0.824 0.000 1.462 98 I CB -0.297 36.895 38.000 -1.347 0.000 1.102 98 I HN -0.131 nan 8.210 nan 0.000 0.433 99 V N -1.565 118.297 119.914 -0.087 0.000 2.515 99 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 99 V C 2.093 178.261 176.094 0.122 0.000 1.058 99 V CA 1.617 63.967 62.300 0.083 0.000 1.064 99 V CB -1.024 31.016 31.823 0.362 0.000 0.675 99 V HN 0.311 nan 8.190 nan 0.000 0.461 100 S N -0.012 115.769 115.700 0.135 0.000 2.603 100 S HA 0.027 4.497 4.470 -0.000 0.000 0.220 100 S C 0.942 175.614 174.600 0.120 0.000 0.967 100 S CA 0.615 58.910 58.200 0.158 0.000 0.920 100 S CB -0.293 63.019 63.200 0.188 0.000 0.773 100 S HN 0.582 nan 8.310 nan 0.000 0.529 101 D N 0.998 121.454 120.400 0.093 0.000 2.413 101 D HA 0.359 4.999 4.640 -0.000 0.000 0.237 101 D C 1.249 177.643 176.300 0.157 0.000 1.171 101 D CA 0.462 54.560 54.000 0.165 0.000 0.839 101 D CB -0.346 40.638 40.800 0.307 0.000 0.950 101 D HN 0.382 nan 8.370 nan 0.000 0.499 102 G N 0.406 109.278 108.800 0.120 0.000 2.175 102 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 102 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 102 G C 1.100 176.058 174.900 0.096 0.000 0.982 102 G CA -0.029 45.135 45.100 0.107 0.000 0.641 102 G HN 0.392 nan 8.290 nan 0.000 0.527 103 N N 0.272 119.020 118.700 0.080 0.000 2.239 103 N HA 0.357 5.097 4.740 -0.000 0.000 0.208 103 N C 1.450 176.996 175.510 0.060 0.000 1.200 103 N CA 1.453 54.543 53.050 0.066 0.000 0.895 103 N CB 1.404 39.920 38.487 0.050 0.000 1.085 103 N HN 1.498 nan 8.380 nan 0.000 0.500 104 G N 2.016 110.845 108.800 0.049 0.000 2.499 104 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 104 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 104 G C 0.295 175.001 174.900 -0.324 0.000 1.251 104 G CA 0.083 45.230 45.100 0.077 0.000 0.917 104 G HN 0.116 nan 8.290 nan 0.000 0.580 105 M N 1.635 120.735 119.600 -0.834 0.000 2.563 105 M HA 0.116 4.596 4.480 -0.000 0.000 0.231 105 M C 1.810 177.658 176.300 -0.753 0.000 1.136 105 M CA 0.120 54.714 55.300 -1.175 0.000 1.026 105 M CB -0.259 30.847 32.600 -2.490 0.000 1.597 105 M HN 0.451 nan 8.290 nan 0.000 0.495 106 N N 1.515 120.056 118.700 -0.266 0.000 2.364 106 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 106 N C 1.777 177.283 175.510 -0.007 0.000 1.022 106 N CA 1.204 54.309 53.050 0.092 0.000 0.883 106 N CB -0.061 38.520 38.487 0.156 0.000 0.965 106 N HN 0.396 nan 8.380 nan 0.000 0.438 107 A N 0.787 123.454 122.820 -0.254 0.000 1.986 107 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 107 A C 0.643 177.963 177.584 -0.440 0.000 1.171 107 A CA 0.835 52.596 52.037 -0.459 0.000 0.640 107 A CB -0.350 18.064 19.000 -0.977 0.000 0.811 107 A HN 0.309 nan 8.150 nan 0.000 0.451 108 W N 0.673 121.922 121.300 -0.085 0.000 2.308 108 W HA 0.395 5.055 4.660 -0.000 0.000 0.311 108 W C 1.090 177.680 176.519 0.118 0.000 1.088 108 W CA -0.346 56.992 57.345 -0.011 0.000 1.309 108 W CB 0.594 29.998 29.460 -0.094 0.000 1.229 108 W HN 0.180 nan 8.180 nan 0.000 0.427 109 V N 1.924 121.985 119.914 0.245 0.000 2.343 109 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 109 V C 2.058 178.263 176.094 0.184 0.000 1.051 109 V CA 2.275 64.687 62.300 0.187 0.000 1.036 109 V CB -1.401 30.494 31.823 0.120 0.000 0.654 109 V HN 0.530 nan 8.190 nan 0.000 0.451 110 A N -0.820 122.120 122.820 0.200 0.000 2.119 110 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 110 A C 1.878 179.571 177.584 0.182 0.000 1.153 110 A CA 1.321 53.448 52.037 0.150 0.000 0.692 110 A CB -0.846 18.253 19.000 0.165 0.000 0.799 110 A HN 0.862 nan 8.150 nan 0.000 0.458 111 W N 0.472 121.806 121.300 0.057 0.000 2.488 111 W HA -0.062 4.599 4.660 0.001 0.000 0.304 111 W C 2.209 178.728 176.519 0.000 0.000 1.175 111 W CA 1.370 58.716 57.345 0.001 0.000 1.365 111 W CB -0.084 29.339 29.460 -0.062 0.000 1.131 111 W HN 0.220 nan 8.180 nan 0.000 0.520 112 R N 1.336 122.044 120.500 0.347 0.000 2.105 112 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 112 R C 1.826 178.030 176.300 -0.161 0.000 1.135 112 R CA 2.057 58.157 56.100 -0.001 0.000 0.967 112 R CB -0.708 29.730 30.300 0.229 0.000 0.861 112 R HN 0.189 nan 8.270 nan 0.000 0.442 113 N N 0.187 118.843 118.700 -0.072 0.000 2.141 113 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 113 N C 1.468 176.846 175.510 -0.220 0.000 1.066 113 N CA 0.854 53.830 53.050 -0.124 0.000 0.931 113 N CB -0.536 37.899 38.487 -0.088 0.000 1.086 113 N HN 0.007 nan 8.380 nan 0.000 0.471 114 R N 0.600 120.939 120.500 -0.268 0.000 2.204 114 R HA -0.087 4.253 4.340 -0.000 0.000 0.253 114 R C 2.083 178.234 176.300 -0.249 0.000 1.172 114 R CA 0.829 56.694 56.100 -0.391 0.000 0.994 114 R CB -1.438 28.307 30.300 -0.924 0.000 0.874 114 R HN 0.497 nan 8.270 nan 0.000 0.462 115 c N -1.166 117.244 118.600 -0.318 0.000 2.478 115 c HA 0.234 4.804 4.570 -0.000 0.000 0.397 115 c C 1.051 174.739 174.090 -0.671 0.000 1.360 115 c CA -0.935 55.144 56.329 -0.417 0.000 2.191 115 c CB -0.207 42.016 42.510 -0.479 0.000 2.654 115 c HN 0.327 nan 8.230 nan 0.000 0.548 116 K N 1.507 121.178 120.400 -1.214 0.000 2.473 116 K HA 0.284 4.604 4.320 -0.000 0.000 0.277 116 K C 1.087 177.448 176.600 -0.398 0.000 1.052 116 K CA 1.319 56.992 56.287 -1.022 0.000 1.114 116 K CB -0.398 31.473 32.500 -1.048 0.000 0.869 116 K HN 0.712 nan 8.250 nan 0.000 0.481 117 G N 2.499 111.183 108.800 -0.194 0.000 2.143 117 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 117 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 117 G C 0.290 175.162 174.900 -0.048 0.000 0.981 117 G CA 0.369 45.420 45.100 -0.081 0.000 0.665 117 G HN 0.679 nan 8.290 nan 0.000 0.528 118 T N 0.063 114.590 114.554 -0.044 0.000 2.810 118 T HA 0.438 4.788 4.350 -0.000 0.000 0.277 118 T C 0.039 174.782 174.700 0.071 0.000 0.973 118 T CA 0.052 62.165 62.100 0.022 0.000 0.949 118 T CB 1.146 70.036 68.868 0.036 0.000 1.075 118 T HN 0.134 nan 8.240 nan 0.000 0.537 119 D N 1.847 122.306 120.400 0.098 0.000 2.639 119 D HA 0.165 4.805 4.640 -0.000 0.000 0.233 119 D C 1.125 177.530 176.300 0.175 0.000 1.161 119 D CA -0.116 53.941 54.000 0.096 0.000 1.003 119 D CB 0.304 41.133 40.800 0.048 0.000 1.034 119 D HN 0.130 nan 8.370 nan 0.000 0.514 120 V N 2.886 122.942 119.914 0.236 0.000 2.688 120 V HA -0.283 3.837 4.120 -0.000 0.000 0.256 120 V C 2.575 178.917 176.094 0.413 0.000 1.084 120 V CA 2.076 64.628 62.300 0.419 0.000 1.103 120 V CB -0.380 31.599 31.823 0.261 0.000 0.688 120 V HN 0.612 nan 8.190 nan 0.000 0.480 121 Q N 0.497 120.427 119.800 0.218 0.000 2.291 121 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 121 Q C 1.996 178.058 176.000 0.102 0.000 0.970 121 Q CA 1.681 57.579 55.803 0.159 0.000 0.876 121 Q CB -0.478 28.323 28.738 0.105 0.000 0.935 121 Q HN 0.509 nan 8.270 nan 0.000 0.455 122 A N 0.638 123.470 122.820 0.019 0.000 2.076 122 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 122 A C 1.226 178.647 177.584 -0.273 0.000 1.160 122 A CA 1.003 52.933 52.037 -0.179 0.000 0.653 122 A CB -1.039 17.773 19.000 -0.314 0.000 0.801 122 A HN 0.691 nan 8.150 nan 0.000 0.455 123 W N -0.011 121.323 121.300 0.057 0.000 2.611 123 W HA 0.103 4.763 4.660 0.000 0.000 0.251 123 W C 1.334 177.886 176.519 0.054 0.000 1.265 123 W CA 0.752 58.135 57.345 0.063 0.000 1.295 123 W CB -0.245 29.261 29.460 0.077 0.000 1.129 123 W HN 0.495 nan 8.180 nan 0.000 0.630 124 I N -2.219 118.464 120.570 0.188 0.000 3.762 124 I HA 0.414 4.584 4.170 -0.000 0.000 0.333 124 I C 0.226 176.378 176.117 0.059 0.000 1.566 124 I CA -0.569 60.803 61.300 0.121 0.000 1.129 124 I CB -0.113 37.961 38.000 0.123 0.000 1.218 124 I HN -0.356 nan 8.210 nan 0.000 0.456 125 R N 1.778 122.297 120.500 0.031 0.000 2.297 125 R HA 0.534 4.874 4.340 -0.000 0.000 0.308 125 R C 1.014 177.315 176.300 0.001 0.000 1.029 125 R CA 0.269 56.370 56.100 0.000 0.000 0.929 125 R CB 1.243 31.524 30.300 -0.032 0.000 1.046 125 R HN 0.577 nan 8.270 nan 0.000 0.461 126 G N 1.445 110.246 108.800 0.003 0.000 2.299 126 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 126 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 126 G C 0.324 175.229 174.900 0.008 0.000 1.027 126 G CA 0.081 45.182 45.100 0.003 0.000 0.619 126 G HN 0.635 nan 8.290 nan 0.000 0.513 127 c N 3.315 121.924 118.600 0.015 0.000 2.634 127 c HA 0.412 4.982 4.570 -0.000 0.000 0.417 127 c C 1.235 175.330 174.090 0.007 0.000 1.334 127 c CA -0.673 55.664 56.329 0.013 0.000 1.829 127 c CB 0.043 42.567 42.510 0.023 0.000 2.665 127 c HN 0.461 nan 8.230 nan 0.000 0.614 128 R N 2.957 123.458 120.500 0.001 0.000 2.446 128 R HA 0.365 4.705 4.340 -0.000 0.000 0.325 128 R C -0.231 176.068 176.300 -0.001 0.000 0.997 128 R CA 0.245 56.344 56.100 -0.001 0.000 1.010 128 R CB -0.458 29.839 30.300 -0.005 0.000 0.946 128 R HN 0.474 nan 8.270 nan 0.000 0.422 129 L N 0.000 121.224 121.223 0.002 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.842 54.840 0.003 0.000 0.813 129 L CB 0.000 42.064 42.059 0.009 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502