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 1twh_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFcRDc NNMLYPREDK ENNRLLFECR TcSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKcHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVcLScSHIF TSDQKNKRTQ F 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 2.409 116.954 114.554 -0.014 0.000 2.930 2 T HA 0.417 4.767 4.350 -0.000 0.000 0.306 2 T C 0.520 175.213 174.700 -0.011 0.000 1.045 2 T CA 0.410 62.487 62.100 -0.039 0.000 1.134 2 T CB 1.139 69.952 68.868 -0.093 0.000 0.961 2 T HN 0.215 nan 8.240 nan 0.000 0.545 3 T N 3.416 117.940 114.554 -0.051 0.000 3.068 3 T HA 0.309 4.659 4.350 -0.000 0.000 0.364 3 T C -0.258 174.392 174.700 -0.083 0.000 1.161 3 T CA -0.575 61.536 62.100 0.019 0.000 1.155 3 T CB -0.376 68.508 68.868 0.028 0.000 1.060 3 T HN 0.510 nan 8.240 nan 0.000 0.513 4 F N 3.535 123.392 119.950 -0.156 0.000 1.934 4 F HA -0.225 4.302 4.527 -0.000 0.000 0.474 4 F C 1.035 176.625 175.800 -0.350 0.000 0.816 4 F CA 0.987 58.828 58.000 -0.264 0.000 0.999 4 F CB 0.006 38.922 39.000 -0.140 0.000 0.776 4 F HN 0.382 nan 8.300 nan 0.000 0.504 5 R N 3.820 124.114 120.500 -0.344 0.000 2.807 5 R HA 0.657 4.997 4.340 -0.000 0.000 0.276 5 R C -1.272 174.743 176.300 -0.475 0.000 0.979 5 R CA -1.051 54.889 56.100 -0.266 0.000 0.928 5 R CB 2.037 32.167 30.300 -0.282 0.000 1.191 5 R HN 0.311 nan 8.270 nan 0.000 0.471 6 F N -0.516 119.403 119.950 -0.052 0.000 2.577 6 F HA 0.336 4.863 4.527 -0.000 0.000 0.318 6 F C 0.436 176.147 175.800 -0.147 0.000 1.065 6 F CA -0.815 57.137 58.000 -0.081 0.000 0.929 6 F CB 1.218 40.173 39.000 -0.074 0.000 1.237 6 F HN 0.360 nan 8.300 nan 0.000 0.468 7 c N 3.747 122.342 118.600 -0.007 0.000 2.538 7 c HA 0.022 4.592 4.570 -0.000 0.000 0.408 7 c C 2.348 176.263 174.090 -0.292 0.000 1.421 7 c CA 0.007 56.142 56.329 -0.322 0.000 1.642 7 c CB -0.487 41.922 42.510 -0.167 0.000 2.553 7 c HN 0.980 nan 8.230 nan 0.000 0.604 8 R N 2.921 123.113 120.500 -0.513 0.000 2.092 8 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 8 R C 1.143 177.375 176.300 -0.113 0.000 1.119 8 R CA 2.039 58.027 56.100 -0.187 0.000 0.970 8 R CB -0.184 30.076 30.300 -0.068 0.000 0.864 8 R HN 0.791 nan 8.270 nan 0.000 0.440 9 D N 0.868 121.196 120.400 -0.119 0.000 2.106 9 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 9 D C 2.115 178.393 176.300 -0.037 0.000 0.977 9 D CA 1.589 55.565 54.000 -0.041 0.000 0.844 9 D CB -0.612 40.191 40.800 0.005 0.000 1.002 9 D HN 0.461 nan 8.370 nan 0.000 0.461 10 c N -0.037 118.540 118.600 -0.038 0.000 2.495 10 c HA 0.174 4.744 4.570 -0.000 0.000 0.275 10 c C 1.054 175.140 174.090 -0.006 0.000 1.392 10 c CA -0.438 55.885 56.329 -0.009 0.000 1.766 10 c CB -1.270 41.252 42.510 0.020 0.000 1.933 10 c HN 0.337 nan 8.230 nan 0.000 0.519 11 N N 1.862 120.554 118.700 -0.013 0.000 2.754 11 N HA -0.193 4.546 4.740 -0.000 0.000 0.248 11 N C -0.757 174.820 175.510 0.111 0.000 1.093 11 N CA 0.675 53.725 53.050 -0.001 0.000 0.699 11 N CB -2.110 36.319 38.487 -0.097 0.000 1.016 11 N HN 0.838 nan 8.380 nan 0.000 0.552 12 N N -0.420 118.368 118.700 0.147 0.000 2.459 12 N HA 0.401 5.141 4.740 -0.000 0.000 0.288 12 N C 0.240 175.858 175.510 0.180 0.000 1.186 12 N CA -0.725 52.433 53.050 0.179 0.000 0.917 12 N CB 0.826 39.383 38.487 0.116 0.000 1.219 12 N HN 0.164 nan 8.380 nan 0.000 0.525 13 M N 1.656 121.265 119.600 0.016 0.000 2.232 13 M HA 0.202 4.682 4.480 -0.000 0.000 0.321 13 M C -1.148 174.891 176.300 -0.435 0.000 1.101 13 M CA 0.190 55.273 55.300 -0.361 0.000 1.181 13 M CB 0.420 32.774 32.600 -0.411 0.000 1.432 13 M HN 0.368 nan 8.290 nan 0.000 0.457 14 L N 2.632 123.561 121.223 -0.491 0.000 2.334 14 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 14 L C -1.509 175.242 176.870 -0.198 0.000 1.020 14 L CA -0.877 53.823 54.840 -0.232 0.000 0.812 14 L CB 1.391 43.420 42.059 -0.050 0.000 1.264 14 L HN 0.622 nan 8.230 nan 0.000 0.439 15 Y N 0.141 120.586 120.300 0.242 0.000 2.524 15 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 15 Y C -2.452 173.581 175.900 0.220 0.000 1.005 15 Y CA -2.365 55.885 58.100 0.249 0.000 1.025 15 Y CB 2.100 40.618 38.460 0.097 0.000 1.275 15 Y HN 0.350 nan 8.280 nan 0.000 0.460 16 P HA 0.453 nan 4.420 nan 0.000 0.281 16 P C -1.093 176.098 177.300 -0.181 0.000 1.249 16 P CA -0.599 62.277 63.100 -0.374 0.000 0.810 16 P CB 0.906 32.345 31.700 -0.435 0.000 1.008 17 R N 0.863 121.224 120.500 -0.232 0.000 2.579 17 R HA 0.253 4.593 4.340 -0.000 0.000 0.260 17 R C -0.782 175.435 176.300 -0.138 0.000 1.103 17 R CA -0.712 55.312 56.100 -0.127 0.000 0.942 17 R CB 1.224 31.484 30.300 -0.067 0.000 1.251 17 R HN 0.613 nan 8.270 nan 0.000 0.450 18 E N 1.311 121.453 120.200 -0.097 0.000 2.216 18 E HA 0.181 4.531 4.350 -0.000 0.000 0.279 18 E C -0.862 175.703 176.600 -0.059 0.000 0.997 18 E CA -0.502 55.848 56.400 -0.083 0.000 0.817 18 E CB 1.229 30.888 29.700 -0.069 0.000 1.096 18 E HN 0.304 nan 8.360 nan 0.000 0.393 19 D N 4.138 124.507 120.400 -0.052 0.000 2.483 19 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 19 D C 0.474 176.754 176.300 -0.032 0.000 1.173 19 D CA -0.035 53.943 54.000 -0.037 0.000 0.964 19 D CB 0.498 41.279 40.800 -0.033 0.000 1.046 19 D HN 0.499 nan 8.370 nan 0.000 0.517 20 K N 1.453 121.835 120.400 -0.030 0.000 2.144 20 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 20 K C 1.608 178.195 176.600 -0.022 0.000 1.047 20 K CA 1.253 57.525 56.287 -0.026 0.000 0.927 20 K CB 0.247 32.733 32.500 -0.023 0.000 0.716 20 K HN 0.451 nan 8.250 nan 0.000 0.454 21 E N -0.013 120.176 120.200 -0.019 0.000 2.051 21 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 21 E C 1.147 177.739 176.600 -0.015 0.000 0.979 21 E CA 0.811 57.202 56.400 -0.015 0.000 0.803 21 E CB 0.191 29.883 29.700 -0.014 0.000 0.761 21 E HN 0.299 nan 8.360 nan 0.000 0.451 22 N N 0.507 119.197 118.700 -0.016 0.000 2.177 22 N HA 0.035 4.775 4.740 -0.000 0.000 0.218 22 N C -0.739 174.761 175.510 -0.016 0.000 1.182 22 N CA 0.008 53.049 53.050 -0.014 0.000 0.882 22 N CB 0.729 39.208 38.487 -0.014 0.000 1.052 22 N HN 0.082 nan 8.380 nan 0.000 0.519 23 N N 1.280 119.968 118.700 -0.020 0.000 2.771 23 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 23 N C -0.794 174.702 175.510 -0.024 0.000 1.069 23 N CA 0.785 53.822 53.050 -0.021 0.000 0.688 23 N CB -0.899 37.578 38.487 -0.017 0.000 0.928 23 N HN 0.443 nan 8.380 nan 0.000 0.551 24 R N -0.286 120.195 120.500 -0.031 0.000 2.774 24 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 24 R C -0.663 175.603 176.300 -0.056 0.000 1.000 24 R CA -1.002 55.077 56.100 -0.035 0.000 0.906 24 R CB 1.371 31.656 30.300 -0.026 0.000 1.227 24 R HN 0.031 nan 8.270 nan 0.000 0.468 25 L N 2.605 123.790 121.223 -0.063 0.000 2.265 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 25 L C -1.111 175.691 176.870 -0.113 0.000 1.058 25 L CA 0.021 54.790 54.840 -0.118 0.000 0.809 25 L CB 0.736 42.714 42.059 -0.134 0.000 1.179 25 L HN 0.433 nan 8.230 nan 0.000 0.429 26 L N 4.403 125.533 121.223 -0.156 0.000 2.334 26 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 26 L C -0.889 175.857 176.870 -0.208 0.000 1.018 26 L CA -0.713 54.076 54.840 -0.085 0.000 0.811 26 L CB 1.404 43.437 42.059 -0.044 0.000 1.271 26 L HN 0.383 nan 8.230 nan 0.000 0.443 27 F N 0.576 120.540 119.950 0.024 0.000 2.391 27 F HA 0.286 4.813 4.527 -0.000 0.000 0.359 27 F C 0.602 176.459 175.800 0.096 0.000 1.122 27 F CA -0.531 57.500 58.000 0.051 0.000 1.120 27 F CB 1.035 40.055 39.000 0.034 0.000 1.142 27 F HN 0.457 nan 8.300 nan 0.000 0.483 28 E N 2.254 122.620 120.200 0.277 0.000 2.243 28 E HA 0.532 4.882 4.350 -0.000 0.000 0.260 28 E C -1.140 175.640 176.600 0.300 0.000 0.985 28 E CA -1.032 55.518 56.400 0.251 0.000 0.858 28 E CB 1.792 31.589 29.700 0.162 0.000 1.210 28 E HN 0.583 nan 8.360 nan 0.000 0.411 29 C N 0.899 120.368 119.300 0.281 0.000 2.364 29 C HA 0.415 4.875 4.460 -0.000 0.000 0.356 29 C C 1.072 176.208 174.990 0.244 0.000 1.201 29 C CA -0.541 58.631 59.018 0.258 0.000 2.227 29 C CB 0.138 27.997 27.740 0.197 0.000 2.387 29 C HN 0.871 nan 8.230 nan 0.000 0.546 30 R N 2.073 122.740 120.500 0.278 0.000 2.334 30 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 30 R C 1.213 177.585 176.300 0.119 0.000 0.905 30 R CA 0.304 56.502 56.100 0.163 0.000 1.064 30 R CB 0.116 30.491 30.300 0.124 0.000 1.046 30 R HN 0.767 nan 8.270 nan 0.000 0.508 31 T N -0.256 114.375 114.554 0.129 0.000 3.018 31 T HA 0.116 4.466 4.350 -0.000 0.000 0.246 31 T C 0.745 175.492 174.700 0.078 0.000 1.026 31 T CA 0.337 62.493 62.100 0.094 0.000 1.081 31 T CB 0.357 69.287 68.868 0.104 0.000 0.970 31 T HN 0.202 nan 8.240 nan 0.000 0.475 32 c N 0.552 119.209 118.600 0.094 0.000 2.564 32 c HA 0.664 5.234 4.570 -0.000 0.000 0.381 32 c C 1.242 175.398 174.090 0.109 0.000 1.297 32 c CA -0.793 55.596 56.329 0.099 0.000 1.846 32 c CB 1.384 43.967 42.510 0.122 0.000 2.198 32 c HN 0.194 nan 8.230 nan 0.000 0.507 33 S N -0.767 115.000 115.700 0.112 0.000 2.562 33 S HA 0.174 4.644 4.470 -0.000 0.000 0.246 33 S C -0.415 174.267 174.600 0.137 0.000 1.056 33 S CA -0.179 58.082 58.200 0.101 0.000 1.042 33 S CB -0.565 62.674 63.200 0.064 0.000 0.822 33 S HN 0.670 nan 8.310 nan 0.000 0.465 34 Y N 2.704 123.039 120.300 0.059 0.000 2.326 34 Y HA 0.458 5.008 4.550 -0.000 0.000 0.333 34 Y C -0.050 175.893 175.900 0.072 0.000 1.240 34 Y CA -0.188 57.948 58.100 0.061 0.000 1.365 34 Y CB 0.591 39.090 38.460 0.065 0.000 1.289 34 Y HN 0.129 nan 8.280 nan 0.000 0.548 35 V N 2.037 121.770 119.914 -0.302 0.000 3.178 35 V HA 0.686 4.806 4.120 -0.000 0.000 0.302 35 V C -1.465 174.348 176.094 -0.468 0.000 1.262 35 V CA -0.958 61.218 62.300 -0.207 0.000 1.030 35 V CB 1.670 33.446 31.823 -0.079 0.000 1.074 35 V HN 0.919 nan 8.190 nan 0.000 0.438 36 E N 0.745 120.867 120.200 -0.130 0.000 2.390 36 E HA 0.484 4.834 4.350 -0.000 0.000 0.280 36 E C -1.171 175.478 176.600 0.082 0.000 0.992 36 E CA -0.922 55.458 56.400 -0.033 0.000 0.790 36 E CB 2.314 32.035 29.700 0.035 0.000 1.248 36 E HN 0.938 nan 8.360 nan 0.000 0.447 37 E N 1.458 121.694 120.200 0.060 0.000 2.374 37 E HA 0.517 4.867 4.350 -0.000 0.000 0.260 37 E C -0.472 176.210 176.600 0.136 0.000 1.101 37 E CA -0.838 55.604 56.400 0.070 0.000 0.907 37 E CB 1.045 30.771 29.700 0.043 0.000 1.014 37 E HN 0.544 nan 8.360 nan 0.000 0.427 38 A N 1.420 124.322 122.820 0.138 0.000 2.327 38 A HA 0.466 4.786 4.320 -0.000 0.000 0.283 38 A C 0.911 178.572 177.584 0.128 0.000 1.127 38 A CA 0.032 52.197 52.037 0.213 0.000 0.810 38 A CB 1.027 20.129 19.000 0.171 0.000 1.066 38 A HN 0.787 nan 8.150 nan 0.000 0.492 39 G N 0.611 109.492 108.800 0.135 0.000 2.417 39 G HA2 0.254 4.214 3.960 -0.000 0.000 0.212 39 G HA3 0.254 4.214 3.960 -0.000 0.000 0.212 39 G C 0.951 175.894 174.900 0.071 0.000 1.187 39 G CA 1.239 46.388 45.100 0.081 0.000 0.804 39 G HN 1.298 nan 8.290 nan 0.000 0.534 40 S N -0.317 115.436 115.700 0.089 0.000 2.806 40 S HA 0.653 5.123 4.470 -0.000 0.000 0.315 40 S C -2.072 172.570 174.600 0.070 0.000 1.127 40 S CA -0.588 57.652 58.200 0.067 0.000 0.918 40 S CB 2.030 65.260 63.200 0.050 0.000 1.240 40 S HN 0.009 nan 8.310 nan 0.000 0.552 41 P HA 0.308 nan 4.420 nan 0.000 0.264 41 P C -0.106 177.216 177.300 0.037 0.000 1.259 41 P CA -0.089 63.029 63.100 0.030 0.000 0.841 41 P CB -0.023 31.686 31.700 0.015 0.000 1.232 42 L N 0.937 122.189 121.223 0.049 0.000 2.313 42 L HA 0.136 4.476 4.340 -0.000 0.000 0.282 42 L C 1.061 177.978 176.870 0.077 0.000 1.092 42 L CA 0.207 55.081 54.840 0.056 0.000 0.831 42 L CB 0.946 43.032 42.059 0.045 0.000 1.159 42 L HN -0.294 nan 8.230 nan 0.000 0.442 43 V N 5.873 125.841 119.914 0.090 0.000 3.644 43 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 43 V C -0.552 175.620 176.094 0.131 0.000 1.277 43 V CA 0.056 62.424 62.300 0.113 0.000 1.096 43 V CB -0.459 31.416 31.823 0.086 0.000 0.828 43 V HN 0.799 nan 8.190 nan 0.000 0.446 44 Y N 0.143 120.442 120.300 -0.001 0.000 2.474 44 Y HA 0.673 5.223 4.550 -0.000 0.000 0.326 44 Y C -0.936 174.978 175.900 0.023 0.000 1.160 44 Y CA -1.161 56.938 58.100 -0.000 0.000 1.056 44 Y CB 1.210 39.672 38.460 0.004 0.000 1.330 44 Y HN 0.050 nan 8.280 nan 0.000 0.447 45 R N 3.404 123.642 120.500 -0.436 0.000 2.651 45 R HA 0.470 4.810 4.340 -0.000 0.000 0.278 45 R C -2.440 173.464 176.300 -0.661 0.000 1.010 45 R CA -0.678 55.141 56.100 -0.468 0.000 0.896 45 R CB 1.146 31.325 30.300 -0.201 0.000 1.211 45 R HN 0.724 nan 8.270 nan 0.000 0.456 46 H N 2.090 120.876 119.070 -0.473 0.000 3.092 46 H HA 0.371 4.927 4.556 -0.000 0.000 0.308 46 H C -1.287 173.964 175.328 -0.128 0.000 1.047 46 H CA -0.676 55.191 56.048 -0.302 0.000 1.466 46 H CB 0.896 30.580 29.762 -0.130 0.000 1.597 46 H HN 0.671 nan 8.280 nan 0.000 0.512 47 E N 5.990 126.284 120.200 0.158 0.000 2.167 47 E HA 0.150 4.500 4.350 -0.000 0.000 0.284 47 E C 0.943 177.507 176.600 -0.059 0.000 1.016 47 E CA -0.415 55.987 56.400 0.003 0.000 0.817 47 E CB 1.826 31.532 29.700 0.010 0.000 1.080 47 E HN 0.614 nan 8.360 nan 0.000 0.397 48 L N 2.696 123.800 121.223 -0.199 0.000 2.179 48 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 48 L C 0.914 177.758 176.870 -0.044 0.000 1.096 48 L CA 0.833 55.581 54.840 -0.153 0.000 0.779 48 L CB -0.062 41.887 42.059 -0.183 0.000 0.922 48 L HN 0.515 nan 8.230 nan 0.000 0.443 49 I N 0.151 120.704 120.570 -0.029 0.000 2.371 49 I HA 0.166 4.336 4.170 -0.000 0.000 0.282 49 I C -0.109 176.016 176.117 0.013 0.000 1.031 49 I CA 0.050 61.349 61.300 -0.001 0.000 1.180 49 I CB 1.566 39.565 38.000 -0.002 0.000 1.336 49 I HN -0.091 nan 8.210 nan 0.000 0.467 50 T N 3.238 117.806 114.554 0.025 0.000 2.912 50 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 50 T C 0.620 175.342 174.700 0.037 0.000 1.030 50 T CA -0.423 61.695 62.100 0.029 0.000 1.020 50 T CB 1.244 70.131 68.868 0.031 0.000 1.056 50 T HN 0.546 nan 8.240 nan 0.000 0.480 51 N N 1.910 120.635 118.700 0.041 0.000 2.282 51 N HA 0.239 4.979 4.740 -0.000 0.000 0.185 51 N C 0.115 175.650 175.510 0.042 0.000 1.099 51 N CA -0.158 52.925 53.050 0.055 0.000 0.878 51 N CB 0.177 38.714 38.487 0.082 0.000 0.993 51 N HN 0.510 nan 8.380 nan 0.000 0.481 52 I N 1.335 121.924 120.570 0.032 0.000 2.845 52 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 52 I C 1.416 177.538 176.117 0.008 0.000 1.202 52 I CA 1.013 62.327 61.300 0.024 0.000 1.406 52 I CB -0.995 37.017 38.000 0.020 0.000 1.383 52 I HN 0.427 nan 8.210 nan 0.000 0.549 53 G N 4.817 113.617 108.800 0.000 0.000 2.144 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 53 G C 0.779 175.635 174.900 -0.075 0.000 0.988 53 G CA 0.168 45.249 45.100 -0.031 0.000 0.659 53 G HN 0.645 nan 8.290 nan 0.000 0.522 54 E N -0.641 119.501 120.200 -0.096 0.000 2.153 54 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 54 E C 1.958 178.364 176.600 -0.324 0.000 0.988 54 E CA 1.438 57.691 56.400 -0.245 0.000 0.811 54 E CB 0.037 29.551 29.700 -0.311 0.000 0.746 54 E HN 0.373 nan 8.360 nan 0.000 0.466 55 T N -0.161 114.280 114.554 -0.188 0.000 3.084 55 T HA 0.302 4.652 4.350 -0.000 0.000 0.270 55 T C -0.218 174.413 174.700 -0.115 0.000 1.008 55 T CA -0.054 61.978 62.100 -0.113 0.000 0.900 55 T CB 0.502 69.341 68.868 -0.048 0.000 1.084 55 T HN 0.114 nan 8.240 nan 0.000 0.538 56 A N 0.413 123.149 122.820 -0.140 0.000 2.520 56 A HA 0.521 4.841 4.320 -0.000 0.000 0.245 56 A C 1.517 178.966 177.584 -0.225 0.000 1.072 56 A CA 0.627 52.581 52.037 -0.139 0.000 0.761 56 A CB -0.511 18.423 19.000 -0.111 0.000 1.004 56 A HN 0.780 nan 8.150 nan 0.000 0.499 57 G N 0.928 109.610 108.800 -0.197 0.000 2.184 57 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.206 57 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.206 57 G C 0.021 174.796 174.900 -0.208 0.000 0.995 57 G CA -0.027 44.924 45.100 -0.249 0.000 0.651 57 G HN 1.331 nan 8.290 nan 0.000 0.511 58 V N 1.298 121.140 119.914 -0.120 0.000 2.348 58 V HA 0.670 4.790 4.120 -0.000 0.000 0.270 58 V C 0.246 176.327 176.094 -0.021 0.000 1.037 58 V CA -0.378 61.896 62.300 -0.043 0.000 0.872 58 V CB 1.389 33.236 31.823 0.039 0.000 1.002 58 V HN 0.234 nan 8.190 nan 0.000 0.464 59 V N 4.416 124.316 119.914 -0.023 0.000 3.074 59 V HA 0.283 4.403 4.120 -0.000 0.000 0.314 59 V C 0.831 176.928 176.094 0.004 0.000 1.117 59 V CA -0.471 61.819 62.300 -0.015 0.000 1.014 59 V CB 2.338 34.138 31.823 -0.039 0.000 1.057 59 V HN 0.812 nan 8.190 nan 0.000 0.438 60 Q N 1.218 121.022 119.800 0.007 0.000 2.234 60 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 60 Q C 0.654 176.663 176.000 0.015 0.000 0.980 60 Q CA 2.062 57.875 55.803 0.017 0.000 0.869 60 Q CB -0.122 28.625 28.738 0.015 0.000 0.912 60 Q HN 0.779 nan 8.270 nan 0.000 0.436 61 D N -0.726 119.677 120.400 0.004 0.000 2.587 61 D HA 0.129 4.769 4.640 -0.000 0.000 0.233 61 D C 0.706 177.006 176.300 -0.000 0.000 1.213 61 D CA -0.054 53.947 54.000 0.003 0.000 0.827 61 D CB -0.083 40.713 40.800 -0.006 0.000 1.006 61 D HN 0.319 nan 8.370 nan 0.000 0.490 62 I N -0.192 120.382 120.570 0.007 0.000 2.614 62 I HA -0.075 4.095 4.170 -0.000 0.000 0.258 62 I C 1.840 177.966 176.117 0.016 0.000 1.189 62 I CA 0.958 62.260 61.300 0.004 0.000 1.462 62 I CB 0.388 38.401 38.000 0.022 0.000 1.092 62 I HN 0.157 nan 8.210 nan 0.000 0.442 63 G N -0.670 108.146 108.800 0.027 0.000 3.042 63 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 63 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 63 G C 1.401 176.310 174.900 0.016 0.000 1.166 63 G CA 0.497 45.615 45.100 0.030 0.000 0.767 63 G HN 0.507 nan 8.290 nan 0.000 0.546 64 S N -0.084 115.621 115.700 0.007 0.000 2.603 64 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 64 S C 0.571 175.166 174.600 -0.009 0.000 0.967 64 S CA -0.138 58.062 58.200 0.001 0.000 0.920 64 S CB 0.202 63.401 63.200 -0.002 0.000 0.773 64 S HN 0.180 nan 8.310 nan 0.000 0.529 65 D N 3.543 123.934 120.400 -0.015 0.000 2.359 65 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 65 D C -1.594 174.687 176.300 -0.031 0.000 1.264 65 D CA -2.188 51.794 54.000 -0.031 0.000 0.911 65 D CB 1.294 42.066 40.800 -0.047 0.000 1.056 65 D HN 0.097 nan 8.370 nan 0.000 0.499 66 P HA -0.063 nan 4.420 nan 0.000 0.234 66 P C 1.023 178.300 177.300 -0.039 0.000 1.167 66 P CA 0.730 63.812 63.100 -0.029 0.000 0.763 66 P CB -0.044 31.642 31.700 -0.024 0.000 0.835 67 T N -3.865 110.660 114.554 -0.049 0.000 3.100 67 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 67 T C 0.726 175.374 174.700 -0.087 0.000 1.118 67 T CA 0.027 62.089 62.100 -0.063 0.000 1.058 67 T CB -0.454 68.376 68.868 -0.063 0.000 0.953 67 T HN -0.026 nan 8.240 nan 0.000 0.515 68 L N 2.904 124.073 121.223 -0.089 0.000 2.334 68 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 68 L C -2.013 174.737 176.870 -0.201 0.000 1.075 68 L CA -2.678 52.083 54.840 -0.132 0.000 0.804 68 L CB 1.212 43.227 42.059 -0.072 0.000 1.174 68 L HN 0.023 nan 8.230 nan 0.000 0.438 69 P HA 0.247 nan 4.420 nan 0.000 0.274 69 P C -1.284 175.813 177.300 -0.337 0.000 1.237 69 P CA -0.470 62.365 63.100 -0.441 0.000 0.793 69 P CB 0.886 32.099 31.700 -0.812 0.000 0.977 70 R N 0.353 120.823 120.500 -0.050 0.000 2.803 70 R HA 0.660 5.000 4.340 -0.000 0.000 0.276 70 R C 0.082 176.597 176.300 0.359 0.000 0.978 70 R CA -0.700 55.504 56.100 0.173 0.000 0.939 70 R CB 1.801 32.166 30.300 0.108 0.000 1.179 70 R HN 0.635 nan 8.270 nan 0.000 0.472 71 S N -0.955 114.980 115.700 0.392 0.000 2.740 71 S HA 0.263 4.733 4.470 -0.000 0.000 0.300 71 S C -0.190 174.516 174.600 0.176 0.000 1.147 71 S CA -0.842 57.519 58.200 0.268 0.000 0.871 71 S CB 1.683 65.017 63.200 0.224 0.000 1.173 71 S HN 0.711 nan 8.310 nan 0.000 0.510 72 D N -0.733 119.733 120.400 0.110 0.000 2.463 72 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 72 D C 0.326 176.650 176.300 0.040 0.000 1.174 72 D CA -0.470 53.575 54.000 0.074 0.000 0.829 72 D CB -0.172 40.663 40.800 0.057 0.000 0.993 72 D HN 0.343 nan 8.370 nan 0.000 0.497 73 R N 0.724 121.233 120.500 0.016 0.000 2.863 73 R HA 0.186 4.526 4.340 -0.000 0.000 0.273 73 R C 0.656 176.952 176.300 -0.007 0.000 1.057 73 R CA 0.070 56.137 56.100 -0.055 0.000 1.191 73 R CB 0.728 30.890 30.300 -0.230 0.000 1.104 73 R HN 0.350 nan 8.270 nan 0.000 0.519 74 E N 0.580 120.736 120.200 -0.073 0.000 2.221 74 E HA 0.245 4.595 4.350 -0.000 0.000 0.268 74 E C -0.915 175.504 176.600 -0.302 0.000 0.933 74 E CA -0.937 55.409 56.400 -0.091 0.000 0.809 74 E CB 1.293 30.962 29.700 -0.052 0.000 1.190 74 E HN 0.663 nan 8.360 nan 0.000 0.406 75 C N 2.363 121.455 119.300 -0.346 0.000 2.459 75 C HA 0.378 4.838 4.460 -0.000 0.000 0.374 75 C C -1.264 173.377 174.990 -0.581 0.000 1.241 75 C CA -1.459 57.125 59.018 -0.724 0.000 2.352 75 C CB 0.366 27.835 27.740 -0.451 0.000 2.490 75 C HN 0.727 nan 8.230 nan 0.000 0.583 76 P HA -0.173 nan 4.420 nan 0.000 0.217 76 P C 1.583 178.650 177.300 -0.388 0.000 1.148 76 P CA 1.722 64.621 63.100 -0.335 0.000 0.834 76 P CB 0.143 31.709 31.700 -0.224 0.000 0.783 77 K N -1.172 118.943 120.400 -0.475 0.000 2.056 77 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 77 K C 1.949 178.250 176.600 -0.498 0.000 1.035 77 K CA 1.540 57.569 56.287 -0.430 0.000 0.955 77 K CB -0.381 31.884 32.500 -0.391 0.000 0.769 77 K HN 0.199 nan 8.250 nan 0.000 0.447 78 c N 0.266 118.616 118.600 -0.417 0.000 2.481 78 c HA 0.167 4.737 4.570 -0.000 0.000 0.275 78 c C 0.622 174.449 174.090 -0.437 0.000 1.419 78 c CA -0.282 55.875 56.329 -0.287 0.000 1.773 78 c CB -1.195 41.248 42.510 -0.111 0.000 1.862 78 c HN 0.566 nan 8.230 nan 0.000 0.530 79 H N -0.245 118.778 119.070 -0.077 0.000 3.284 79 H HA -0.191 4.365 4.556 -0.000 0.000 0.257 79 H C 0.772 176.076 175.328 -0.041 0.000 1.091 79 H CA 1.319 57.325 56.048 -0.071 0.000 1.190 79 H CB -1.924 27.800 29.762 -0.062 0.000 1.268 79 H HN 0.595 nan 8.280 nan 0.000 0.322 80 S N 0.491 116.158 115.700 -0.055 0.000 2.560 80 S HA 0.241 4.711 4.470 -0.000 0.000 0.284 80 S C 1.176 175.794 174.600 0.030 0.000 1.327 80 S CA -0.320 57.883 58.200 0.005 0.000 1.055 80 S CB 0.422 63.635 63.200 0.021 0.000 0.868 80 S HN 0.502 nan 8.310 nan 0.000 0.506 81 R N 2.715 123.245 120.500 0.050 0.000 2.903 81 R HA 0.379 4.719 4.340 -0.000 0.000 0.363 81 R C -0.837 175.517 176.300 0.090 0.000 1.161 81 R CA -0.467 55.674 56.100 0.069 0.000 1.109 81 R CB 0.416 30.744 30.300 0.048 0.000 1.399 81 R HN 0.349 nan 8.270 nan 0.000 0.587 82 E N 2.345 122.607 120.200 0.103 0.000 2.207 82 E HA 0.261 4.610 4.350 -0.000 0.000 0.250 82 E C -0.982 175.713 176.600 0.159 0.000 0.890 82 E CA -0.447 56.019 56.400 0.111 0.000 0.749 82 E CB 1.220 30.968 29.700 0.080 0.000 1.193 82 E HN 0.360 nan 8.360 nan 0.000 0.423 83 N N 1.070 119.886 118.700 0.193 0.000 2.381 83 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 83 N C -0.715 174.915 175.510 0.199 0.000 1.216 83 N CA -0.670 52.514 53.050 0.223 0.000 0.803 83 N CB 2.307 40.985 38.487 0.319 0.000 1.372 83 N HN 0.061 nan 8.380 nan 0.000 0.500 84 V N 1.128 121.144 119.914 0.169 0.000 2.667 84 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 84 V C -1.135 175.039 176.094 0.133 0.000 1.048 84 V CA -0.616 61.768 62.300 0.139 0.000 0.928 84 V CB 1.210 33.100 31.823 0.111 0.000 1.004 84 V HN 0.681 nan 8.190 nan 0.000 0.444 85 F N 3.930 123.791 119.950 -0.148 0.000 2.620 85 F HA 0.952 5.478 4.527 -0.000 0.000 0.320 85 F C -1.073 174.586 175.800 -0.235 0.000 1.069 85 F CA -1.341 56.334 58.000 -0.541 0.000 0.953 85 F CB 1.651 40.115 39.000 -0.893 0.000 1.322 85 F HN 0.456 nan 8.300 nan 0.000 0.479 86 F N -1.625 118.306 119.950 -0.031 0.000 2.789 86 F HA 0.604 5.131 4.527 -0.000 0.000 0.319 86 F C -0.993 174.838 175.800 0.052 0.000 1.168 86 F CA -1.512 56.467 58.000 -0.035 0.000 0.934 86 F CB 0.952 39.902 39.000 -0.083 0.000 1.375 86 F HN 0.589 nan 8.300 nan 0.000 0.480 87 Q N 0.338 120.338 119.800 0.334 0.000 2.317 87 Q HA 0.323 4.663 4.340 -0.000 0.000 0.229 87 Q C -0.129 176.098 176.000 0.378 0.000 0.984 87 Q CA -0.880 55.101 55.803 0.298 0.000 0.911 87 Q CB 1.411 30.251 28.738 0.169 0.000 1.217 87 Q HN 0.738 nan 8.270 nan 0.000 0.501 88 S N 0.746 116.633 115.700 0.313 0.000 2.563 88 S HA -0.084 4.386 4.470 -0.000 0.000 0.294 88 S C 0.703 175.343 174.600 0.066 0.000 1.279 88 S CA -0.014 58.269 58.200 0.138 0.000 1.069 88 S CB 0.318 63.600 63.200 0.136 0.000 0.828 88 S HN 0.449 nan 8.310 nan 0.000 0.497 89 Q N 2.966 122.752 119.800 -0.024 0.000 2.365 89 Q HA 0.102 4.442 4.340 -0.000 0.000 0.203 89 Q C 0.378 176.343 176.000 -0.060 0.000 0.929 89 Q CA 0.167 55.929 55.803 -0.069 0.000 0.948 89 Q CB 0.018 28.656 28.738 -0.167 0.000 1.043 89 Q HN 0.742 nan 8.270 nan 0.000 0.505 90 Q N 0.998 120.775 119.800 -0.039 0.000 2.479 90 Q HA 0.081 4.420 4.340 -0.000 0.000 0.267 90 Q C 0.140 176.136 176.000 -0.006 0.000 1.071 90 Q CA 0.462 56.255 55.803 -0.017 0.000 0.935 90 Q CB 0.652 29.392 28.738 0.003 0.000 1.295 90 Q HN -0.089 nan 8.270 nan 0.000 0.476 91 R N 2.193 122.692 120.500 -0.002 0.000 2.681 91 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 91 R C -0.709 175.596 176.300 0.008 0.000 1.563 91 R CA -0.201 55.899 56.100 0.000 0.000 1.673 91 R CB 0.526 30.820 30.300 -0.010 0.000 1.258 91 R HN 0.515 nan 8.270 nan 0.000 0.650 92 R N 0.101 120.611 120.500 0.016 0.000 2.674 92 R HA 0.286 4.626 4.340 -0.000 0.000 0.266 92 R C 0.742 177.055 176.300 0.021 0.000 1.016 92 R CA -0.440 55.672 56.100 0.020 0.000 1.062 92 R CB 1.225 31.540 30.300 0.024 0.000 1.142 92 R HN 0.038 nan 8.270 nan 0.000 0.517 93 K N 0.201 120.613 120.400 0.020 0.000 2.365 93 K HA -0.031 4.289 4.320 -0.000 0.000 0.197 93 K C 0.264 176.878 176.600 0.022 0.000 1.042 93 K CA 1.111 57.409 56.287 0.019 0.000 0.987 93 K CB 0.242 32.751 32.500 0.016 0.000 0.779 93 K HN 0.580 nan 8.250 nan 0.000 0.484 94 D N -1.287 119.128 120.400 0.025 0.000 2.469 94 D HA 0.007 4.646 4.640 -0.000 0.000 0.215 94 D C -0.033 176.287 176.300 0.034 0.000 1.154 94 D CA -0.356 53.660 54.000 0.027 0.000 0.832 94 D CB 0.308 41.121 40.800 0.023 0.000 1.008 94 D HN -0.272 nan 8.370 nan 0.000 0.506 95 T N 0.938 115.516 114.554 0.039 0.000 2.940 95 T HA 0.251 4.601 4.350 -0.000 0.000 0.309 95 T C 0.675 175.409 174.700 0.057 0.000 1.056 95 T CA -0.054 62.078 62.100 0.055 0.000 1.137 95 T CB 0.603 69.505 68.868 0.056 0.000 0.976 95 T HN 0.395 nan 8.240 nan 0.000 0.547 96 S N 3.797 119.539 115.700 0.070 0.000 2.626 96 S HA 0.286 4.756 4.470 -0.000 0.000 0.257 96 S C 0.839 175.477 174.600 0.062 0.000 1.288 96 S CA -0.621 57.615 58.200 0.060 0.000 0.980 96 S CB 0.407 63.642 63.200 0.059 0.000 0.975 96 S HN 0.729 nan 8.310 nan 0.000 0.577 97 M N 0.911 120.535 119.600 0.041 0.000 2.576 97 M HA 0.288 4.768 4.480 -0.000 0.000 0.322 97 M C 0.045 176.351 176.300 0.010 0.000 1.184 97 M CA -0.225 55.097 55.300 0.037 0.000 0.967 97 M CB 0.876 33.492 32.600 0.027 0.000 1.372 97 M HN 0.563 nan 8.290 nan 0.000 0.509 98 V N 1.597 121.512 119.914 0.001 0.000 3.096 98 V HA 0.211 4.331 4.120 -0.000 0.000 0.306 98 V C 0.019 176.001 176.094 -0.186 0.000 1.088 98 V CA -0.073 62.171 62.300 -0.093 0.000 1.129 98 V CB 0.854 32.602 31.823 -0.126 0.000 1.014 98 V HN 0.292 nan 8.190 nan 0.000 0.486 99 L N 4.559 125.567 121.223 -0.358 0.000 2.344 99 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 99 L C -1.143 175.187 176.870 -0.900 0.000 1.035 99 L CA -0.428 54.097 54.840 -0.526 0.000 0.807 99 L CB 1.485 43.130 42.059 -0.691 0.000 1.237 99 L HN 0.518 nan 8.230 nan 0.000 0.442 100 F N 0.822 120.217 119.950 -0.925 0.000 2.493 100 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 100 F C -0.337 174.573 175.800 -1.482 0.000 1.126 100 F CA -0.526 56.824 58.000 -1.084 0.000 0.937 100 F CB 1.391 39.757 39.000 -1.057 0.000 1.146 100 F HN 0.070 nan 8.300 nan 0.000 0.442 101 F N 1.954 121.347 119.950 -0.928 0.000 2.450 101 F HA 0.714 5.241 4.527 -0.000 0.000 0.332 101 F C -0.247 175.100 175.800 -0.755 0.000 1.093 101 F CA -1.243 56.188 58.000 -0.949 0.000 1.003 101 F CB 1.698 39.699 39.000 -1.665 0.000 1.151 101 F HN 0.017 nan 8.300 nan 0.000 0.474 102 V N 2.481 122.294 119.914 -0.168 0.000 2.407 102 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 102 V C -0.450 175.727 176.094 0.139 0.000 1.018 102 V CA -1.071 61.240 62.300 0.019 0.000 0.842 102 V CB 1.549 33.439 31.823 0.113 0.000 0.996 102 V HN 0.993 nan 8.190 nan 0.000 0.426 103 c N 6.095 124.853 118.600 0.262 0.000 2.632 103 c HA 0.356 4.926 4.570 -0.000 0.000 0.415 103 c C 1.482 175.682 174.090 0.182 0.000 1.332 103 c CA -0.062 56.439 56.329 0.288 0.000 1.874 103 c CB -0.659 42.036 42.510 0.308 0.000 2.596 103 c HN 0.939 nan 8.230 nan 0.000 0.590 104 L N 4.531 125.840 121.223 0.143 0.000 2.693 104 L HA 0.105 4.445 4.340 -0.000 0.000 0.235 104 L C 1.967 178.888 176.870 0.085 0.000 1.127 104 L CA 0.289 55.192 54.840 0.105 0.000 0.914 104 L CB 0.065 42.180 42.059 0.094 0.000 1.193 104 L HN 0.865 nan 8.230 nan 0.000 0.502 105 S N -0.728 115.023 115.700 0.085 0.000 2.502 105 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 105 S C 1.600 176.235 174.600 0.058 0.000 1.061 105 S CA 0.416 58.652 58.200 0.060 0.000 0.935 105 S CB 0.026 63.252 63.200 0.043 0.000 0.809 105 S HN 0.623 nan 8.310 nan 0.000 0.510 106 c N 1.552 120.196 118.600 0.074 0.000 3.392 106 c HA 0.585 5.155 4.570 -0.000 0.000 0.301 106 c C 1.213 175.374 174.090 0.118 0.000 1.354 106 c CA -0.209 56.164 56.329 0.075 0.000 1.732 106 c CB -0.617 41.929 42.510 0.061 0.000 2.269 106 c HN 0.721 nan 8.230 nan 0.000 0.673 107 S N -0.518 115.270 115.700 0.147 0.000 3.586 107 S HA -0.301 4.169 4.470 -0.000 0.000 0.309 107 S C -0.208 174.511 174.600 0.198 0.000 1.195 107 S CA 1.219 59.512 58.200 0.155 0.000 0.895 107 S CB -3.162 60.104 63.200 0.110 0.000 0.983 107 S HN 1.166 nan 8.310 nan 0.000 0.563 108 H N 0.882 120.045 119.070 0.155 0.000 2.582 108 H HA 0.716 5.272 4.556 -0.000 0.000 0.345 108 H C -0.036 175.473 175.328 0.302 0.000 1.104 108 H CA -0.183 55.985 56.048 0.200 0.000 1.390 108 H CB 0.382 30.236 29.762 0.154 0.000 1.461 108 H HN 0.367 nan 8.280 nan 0.000 0.551 109 I N 6.559 126.938 120.570 -0.318 0.000 2.441 109 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 109 I C -0.820 175.120 176.117 -0.294 0.000 0.994 109 I CA -0.358 60.800 61.300 -0.237 0.000 1.144 109 I CB 0.836 38.712 38.000 -0.207 0.000 1.314 109 I HN 0.585 nan 8.210 nan 0.000 0.445 110 F N 1.607 121.376 119.950 -0.302 0.000 2.685 110 F HA 0.880 5.407 4.527 -0.000 0.000 0.315 110 F C -0.660 175.138 175.800 -0.004 0.000 1.126 110 F CA -0.737 57.194 58.000 -0.115 0.000 0.950 110 F CB 1.236 40.197 39.000 -0.066 0.000 1.360 110 F HN 0.296 nan 8.300 nan 0.000 0.469 111 T N -0.489 114.187 114.554 0.203 0.000 2.940 111 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 111 T C 0.436 175.206 174.700 0.116 0.000 1.045 111 T CA -0.227 61.853 62.100 -0.032 0.000 1.018 111 T CB 1.486 70.290 68.868 -0.107 0.000 1.151 111 T HN 0.798 nan 8.240 nan 0.000 0.529 112 S N -0.525 115.208 115.700 0.055 0.000 2.671 112 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 112 S C 0.164 174.753 174.600 -0.017 0.000 0.951 112 S CA -0.321 57.911 58.200 0.053 0.000 0.932 112 S CB -0.382 62.857 63.200 0.065 0.000 0.777 112 S HN 0.630 nan 8.310 nan 0.000 0.508 113 D N 2.078 122.454 120.400 -0.039 0.000 2.365 113 D HA 0.188 4.828 4.640 -0.000 0.000 0.237 113 D C 0.835 177.136 176.300 0.001 0.000 1.190 113 D CA -0.133 53.846 54.000 -0.034 0.000 0.867 113 D CB 0.937 41.715 40.800 -0.036 0.000 1.050 113 D HN 0.331 nan 8.370 nan 0.000 0.491 114 Q N 2.269 122.070 119.800 0.001 0.000 2.436 114 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 114 Q C 0.122 176.129 176.000 0.011 0.000 0.965 114 Q CA 0.731 56.539 55.803 0.008 0.000 0.910 114 Q CB 0.321 29.061 28.738 0.003 0.000 0.980 114 Q HN 0.323 nan 8.270 nan 0.000 0.491 115 K N 1.563 121.970 120.400 0.012 0.000 2.559 115 K HA 0.184 4.504 4.320 -0.000 0.000 0.236 115 K C -0.839 175.773 176.600 0.021 0.000 1.185 115 K CA -0.181 56.115 56.287 0.014 0.000 1.157 115 K CB -0.060 32.449 32.500 0.014 0.000 1.782 115 K HN 0.100 nan 8.250 nan 0.000 0.419 116 N N 1.895 120.611 118.700 0.025 0.000 2.416 116 N HA -0.012 4.727 4.740 -0.000 0.000 0.265 116 N C 0.550 176.072 175.510 0.020 0.000 1.195 116 N CA -0.020 53.050 53.050 0.034 0.000 0.943 116 N CB 0.637 39.152 38.487 0.047 0.000 1.115 116 N HN 0.235 nan 8.380 nan 0.000 0.481 117 K N 1.742 122.153 120.400 0.018 0.000 2.242 117 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 117 K C 0.032 176.621 176.600 -0.018 0.000 1.050 117 K CA 0.100 56.390 56.287 0.005 0.000 0.981 117 K CB 0.361 32.867 32.500 0.010 0.000 0.795 117 K HN 0.460 nan 8.250 nan 0.000 0.477 118 R N 1.871 122.354 120.500 -0.028 0.000 2.485 118 R HA -0.073 4.267 4.340 -0.000 0.000 0.304 118 R C 0.782 176.980 176.300 -0.169 0.000 0.934 118 R CA 0.572 56.603 56.100 -0.115 0.000 1.102 118 R CB -0.120 30.091 30.300 -0.149 0.000 0.906 118 R HN 0.348 nan 8.270 nan 0.000 0.407 119 T N 1.475 115.943 114.554 -0.143 0.000 2.622 119 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 119 T C 1.576 176.160 174.700 -0.193 0.000 1.047 119 T CA 1.308 63.333 62.100 -0.125 0.000 1.159 119 T CB 0.026 68.860 68.868 -0.058 0.000 0.863 119 T HN 0.504 nan 8.240 nan 0.000 0.422 120 Q N -0.851 118.795 119.800 -0.257 0.000 2.527 120 Q HA 0.526 4.866 4.340 -0.000 0.000 0.194 120 Q C -0.530 175.394 176.000 -0.128 0.000 0.963 120 Q CA -0.127 55.590 55.803 -0.145 0.000 0.861 120 Q CB 0.697 29.427 28.738 -0.012 0.000 1.051 120 Q HN 0.493 nan 8.270 nan 0.000 0.605 121 F N 0.000 119.999 119.950 0.081 0.000 2.286 121 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 121 F CA 0.000 58.044 58.000 0.074 0.000 1.383 121 F CB 0.000 39.059 39.000 0.098 0.000 1.145 121 F HN 0.000 nan 8.300 nan 0.000 0.574