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 1iwm_1_B DATA FIRST_RESID 10 DATA SEQUENCE GKSPDSPQWR QHQQDVRNLN QYQTRGAFAY ISDQQKVYAR FFWQQTGQDR DATA SEQUENCE YRLLLTNPLG STELELNAQP GNVQLVDNKG QRYTADDAEE MIGKLTGMPI DATA SEQUENCE PLNSLRQWIL GLPGDATDYK LDDQYRLSEI TYSQNGKNWK VVYGGYDTKT DATA SEQUENCE QPAMPANMEL TDGGQRIKLK MDNWIVK 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 10 G C 0.000 174.812 174.900 -0.146 0.000 0.946 10 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 11 K N 1.062 121.343 120.400 -0.198 0.000 1.993 11 K HA 0.451 4.770 4.320 -0.002 0.000 0.222 11 K C 0.859 177.390 176.600 -0.115 0.000 1.021 11 K CA 1.323 57.479 56.287 -0.219 0.000 1.023 11 K CB -0.031 32.246 32.500 -0.372 0.000 0.799 11 K HN 0.821 nan 8.250 nan 0.000 0.444 12 S N -1.157 114.496 115.700 -0.079 0.000 2.240 12 S HA 0.275 4.743 4.470 -0.002 0.000 0.281 12 S C -2.689 171.925 174.600 0.024 0.000 0.842 12 S CA -0.986 57.203 58.200 -0.019 0.000 0.942 12 S CB 0.754 63.984 63.200 0.050 0.000 1.241 12 S HN 0.169 nan 8.310 nan 0.000 0.407 13 P HA -0.083 nan 4.420 nan 0.000 0.219 13 P C 0.208 177.696 177.300 0.314 0.000 1.144 13 P CA 1.105 64.241 63.100 0.060 0.000 0.806 13 P CB 0.037 31.732 31.700 -0.010 0.000 0.771 14 D N -0.332 120.173 120.400 0.174 0.000 3.110 14 D HA 0.139 4.778 4.640 -0.002 0.000 0.254 14 D C -0.567 175.824 176.300 0.152 0.000 1.283 14 D CA -0.383 53.714 54.000 0.162 0.000 0.944 14 D CB -0.526 40.330 40.800 0.093 0.000 1.066 14 D HN -0.002 nan 8.370 nan 0.000 0.496 15 S N 0.030 115.855 115.700 0.209 0.000 2.521 15 S HA 0.498 4.967 4.470 -0.002 0.000 0.295 15 S C -1.929 172.720 174.600 0.081 0.000 1.098 15 S CA -1.203 57.078 58.200 0.134 0.000 0.999 15 S CB 2.445 65.757 63.200 0.187 0.000 1.034 15 S HN -0.043 nan 8.310 nan 0.000 0.483 16 P HA -0.139 nan 4.420 nan 0.000 0.222 16 P C 0.885 178.139 177.300 -0.077 0.000 1.147 16 P CA 1.154 64.234 63.100 -0.033 0.000 0.790 16 P CB 0.164 31.835 31.700 -0.048 0.000 0.780 17 Q N -1.056 118.626 119.800 -0.197 0.000 2.046 17 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 17 Q C 2.205 178.211 176.000 0.010 0.000 0.975 17 Q CA 1.565 57.191 55.803 -0.296 0.000 0.836 17 Q CB -0.951 27.164 28.738 -1.037 0.000 0.896 17 Q HN 0.406 nan 8.270 nan 0.000 0.428 18 W N 1.200 122.468 121.300 -0.054 0.000 2.355 18 W HA -0.234 4.425 4.660 -0.002 0.000 0.309 18 W C 1.445 178.012 176.519 0.080 0.000 1.206 18 W CA 1.089 58.497 57.345 0.105 0.000 1.284 18 W CB 0.078 29.639 29.460 0.168 0.000 1.145 18 W HN 0.062 nan 8.180 nan 0.000 0.502 19 R N 0.254 120.707 120.500 -0.078 0.000 2.120 19 R HA -0.219 4.120 4.340 -0.002 0.000 0.234 19 R C 2.191 178.369 176.300 -0.204 0.000 1.123 19 R CA 1.941 57.900 56.100 -0.235 0.000 0.975 19 R CB -0.811 29.436 30.300 -0.088 0.000 0.866 19 R HN 0.148 nan 8.270 nan 0.000 0.446 20 Q N -0.580 119.156 119.800 -0.107 0.000 2.049 20 Q HA -0.173 4.166 4.340 -0.002 0.000 0.198 20 Q C 1.794 177.750 176.000 -0.073 0.000 0.971 20 Q CA 1.825 57.580 55.803 -0.079 0.000 0.833 20 Q CB -0.296 28.413 28.738 -0.048 0.000 0.896 20 Q HN 0.476 nan 8.270 nan 0.000 0.434 21 H N -0.055 118.931 119.070 -0.139 0.000 2.352 21 H HA -0.066 4.488 4.556 -0.002 0.000 0.299 21 H C 1.744 176.932 175.328 -0.232 0.000 1.097 21 H CA 2.291 58.264 56.048 -0.125 0.000 1.311 21 H CB 0.101 29.855 29.762 -0.013 0.000 1.377 21 H HN 0.377 nan 8.280 nan 0.000 0.504 22 Q N -0.576 118.906 119.800 -0.529 0.000 2.167 22 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 22 Q C 2.243 178.031 176.000 -0.354 0.000 0.970 22 Q CA 1.100 56.547 55.803 -0.594 0.000 0.855 22 Q CB 0.081 28.367 28.738 -0.752 0.000 0.911 22 Q HN 0.473 nan 8.270 nan 0.000 0.438 23 Q N 0.687 120.328 119.800 -0.265 0.000 2.123 23 Q HA -0.137 4.202 4.340 -0.002 0.000 0.199 23 Q C 1.366 177.284 176.000 -0.137 0.000 0.966 23 Q CA 1.195 56.899 55.803 -0.165 0.000 0.845 23 Q CB 0.057 28.722 28.738 -0.121 0.000 0.907 23 Q HN 0.396 nan 8.270 nan 0.000 0.439 24 D N -0.476 119.833 120.400 -0.152 0.000 2.117 24 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 24 D C 2.031 178.260 176.300 -0.118 0.000 0.987 24 D CA 0.854 54.787 54.000 -0.111 0.000 0.829 24 D CB -0.104 40.651 40.800 -0.075 0.000 0.961 24 D HN 0.049 nan 8.370 nan 0.000 0.460 25 V N 1.349 121.142 119.914 -0.202 0.000 2.307 25 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 25 V C 2.489 178.592 176.094 0.015 0.000 1.045 25 V CA 1.299 63.533 62.300 -0.110 0.000 1.024 25 V CB -0.300 31.373 31.823 -0.250 0.000 0.651 25 V HN 0.116 nan 8.190 nan 0.000 0.449 26 R N 0.387 120.854 120.500 -0.056 0.000 2.120 26 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 26 R C 1.914 178.215 176.300 0.002 0.000 1.123 26 R CA 1.371 57.467 56.100 -0.007 0.000 0.975 26 R CB -0.928 29.337 30.300 -0.059 0.000 0.866 26 R HN 0.652 nan 8.270 nan 0.000 0.446 27 N N 0.199 118.878 118.700 -0.034 0.000 2.459 27 N HA -0.018 4.721 4.740 -0.002 0.000 0.181 27 N C 0.156 175.631 175.510 -0.058 0.000 1.046 27 N CA -0.087 52.938 53.050 -0.041 0.000 0.904 27 N CB 0.110 38.568 38.487 -0.048 0.000 0.964 27 N HN 0.044 nan 8.380 nan 0.000 0.444 28 L N 0.792 121.969 121.223 -0.076 0.000 2.436 28 L HA 0.111 4.450 4.340 -0.002 0.000 0.265 28 L C 1.000 177.712 176.870 -0.263 0.000 1.168 28 L CA -0.197 54.516 54.840 -0.212 0.000 0.815 28 L CB 0.596 42.450 42.059 -0.342 0.000 1.109 28 L HN 0.145 nan 8.230 nan 0.000 0.462 29 N N 0.177 118.690 118.700 -0.310 0.000 2.317 29 N HA 0.096 4.835 4.740 -0.002 0.000 0.199 29 N C -0.403 174.954 175.510 -0.253 0.000 1.145 29 N CA 0.218 53.150 53.050 -0.198 0.000 0.882 29 N CB 0.959 39.389 38.487 -0.095 0.000 1.113 29 N HN 0.611 nan 8.380 nan 0.000 0.486 30 Q N 0.142 119.688 119.800 -0.424 0.000 2.347 30 Q HA 0.454 4.793 4.340 -0.002 0.000 0.271 30 Q C -1.607 174.195 176.000 -0.329 0.000 1.064 30 Q CA -0.592 55.065 55.803 -0.242 0.000 0.800 30 Q CB 2.332 31.026 28.738 -0.074 0.000 1.304 30 Q HN 0.082 nan 8.270 nan 0.000 0.438 31 Y N 0.199 120.608 120.300 0.182 0.000 2.492 31 Y HA 0.484 5.032 4.550 -0.002 0.000 0.346 31 Y C -0.538 175.523 175.900 0.267 0.000 0.997 31 Y CA -0.843 57.438 58.100 0.302 0.000 1.025 31 Y CB 2.168 40.881 38.460 0.421 0.000 1.263 31 Y HN 0.483 nan 8.280 nan 0.000 0.454 32 Q N 1.594 121.647 119.800 0.421 0.000 2.284 32 Q HA 0.662 5.001 4.340 -0.002 0.000 0.269 32 Q C -1.759 174.191 176.000 -0.082 0.000 1.026 32 Q CA -0.441 55.427 55.803 0.109 0.000 0.831 32 Q CB 2.797 31.602 28.738 0.110 0.000 1.322 32 Q HN 0.872 nan 8.270 nan 0.000 0.419 33 T N 2.189 116.504 114.554 -0.399 0.000 2.843 33 T HA 0.794 5.143 4.350 -0.002 0.000 0.302 33 T C -1.899 172.514 174.700 -0.478 0.000 1.232 33 T CA -0.592 61.087 62.100 -0.701 0.000 1.009 33 T CB 1.375 69.220 68.868 -1.705 0.000 1.254 33 T HN 0.783 nan 8.240 nan 0.000 0.504 34 R N 0.886 121.068 120.500 -0.529 0.000 2.680 34 R HA 0.832 5.171 4.340 -0.002 0.000 0.269 34 R C -0.339 175.507 176.300 -0.758 0.000 1.026 34 R CA -0.761 54.974 56.100 -0.609 0.000 0.889 34 R CB 1.288 31.509 30.300 -0.131 0.000 1.241 34 R HN 1.010 nan 8.270 nan 0.000 0.463 35 G N 0.269 108.489 108.800 -0.967 0.000 2.441 35 G HA2 0.472 4.431 3.960 -0.002 0.000 0.225 35 G HA3 0.472 4.431 3.960 -0.002 0.000 0.225 35 G C -1.752 173.116 174.900 -0.053 0.000 1.200 35 G CA -0.364 44.485 45.100 -0.418 0.000 0.947 35 G HN 0.786 nan 8.290 nan 0.000 0.484 36 A N -0.429 122.560 122.820 0.280 0.000 2.292 36 A HA 0.779 5.098 4.320 -0.002 0.000 0.319 36 A C -1.237 176.685 177.584 0.565 0.000 1.206 36 A CA -0.422 51.844 52.037 0.382 0.000 0.835 36 A CB 0.787 19.918 19.000 0.218 0.000 1.164 36 A HN 1.645 nan 8.150 nan 0.000 0.505 37 F N 2.503 122.661 119.950 0.347 0.000 2.495 37 F HA 0.721 5.245 4.527 -0.004 0.000 0.327 37 F C -0.089 175.766 175.800 0.091 0.000 1.103 37 F CA -0.449 57.623 58.000 0.119 0.000 0.949 37 F CB 1.744 40.788 39.000 0.073 0.000 1.142 37 F HN 0.769 nan 8.300 nan 0.000 0.457 38 A N 5.450 127.753 122.820 -0.862 0.000 2.427 38 A HA 0.585 4.904 4.320 -0.002 0.000 0.298 38 A C -2.505 174.524 177.584 -0.925 0.000 1.036 38 A CA -0.497 51.093 52.037 -0.744 0.000 0.701 38 A CB 0.715 19.546 19.000 -0.282 0.000 1.250 38 A HN 0.851 nan 8.150 nan 0.000 0.412 39 Y N 4.118 123.896 120.300 -0.869 0.000 2.350 39 Y HA 0.708 5.256 4.550 -0.003 0.000 0.338 39 Y C -1.207 174.478 175.900 -0.359 0.000 0.961 39 Y CA -1.275 56.517 58.100 -0.514 0.000 1.100 39 Y CB 1.132 39.430 38.460 -0.271 0.000 1.179 39 Y HN 0.532 nan 8.280 nan 0.000 0.454 40 I N 6.162 126.172 120.570 -0.934 0.000 2.498 40 I HA 0.520 4.689 4.170 -0.002 0.000 0.290 40 I C -0.517 175.157 176.117 -0.739 0.000 1.032 40 I CA -0.439 60.460 61.300 -0.669 0.000 1.073 40 I CB 1.396 39.181 38.000 -0.358 0.000 1.251 40 I HN 0.731 nan 8.210 nan 0.000 0.426 41 S N 2.954 118.370 115.700 -0.473 0.000 2.671 41 S HA 0.446 4.915 4.470 -0.002 0.000 0.277 41 S C 0.033 174.570 174.600 -0.105 0.000 1.165 41 S CA -0.666 57.381 58.200 -0.255 0.000 0.822 41 S CB 2.368 65.500 63.200 -0.112 0.000 1.150 41 S HN 0.502 nan 8.310 nan 0.000 0.479 42 D N 0.450 120.820 120.400 -0.050 0.000 2.350 42 D HA 0.015 4.654 4.640 -0.002 0.000 0.216 42 D C 1.294 177.594 176.300 0.000 0.000 0.968 42 D CA 1.226 55.212 54.000 -0.024 0.000 0.894 42 D CB 0.003 40.793 40.800 -0.016 0.000 0.909 42 D HN 0.500 nan 8.370 nan 0.000 0.520 43 Q N -0.445 119.368 119.800 0.022 0.000 2.390 43 Q HA 0.121 4.460 4.340 -0.002 0.000 0.216 43 Q C 0.654 176.687 176.000 0.055 0.000 0.916 43 Q CA 0.435 56.264 55.803 0.044 0.000 0.911 43 Q CB 0.486 29.262 28.738 0.063 0.000 1.035 43 Q HN 0.366 nan 8.270 nan 0.000 0.541 44 Q N -1.318 118.526 119.800 0.073 0.000 2.626 44 Q HA 0.605 4.944 4.340 -0.002 0.000 0.300 44 Q C -1.336 174.686 176.000 0.036 0.000 0.988 44 Q CA -1.116 54.738 55.803 0.084 0.000 0.761 44 Q CB 1.739 30.561 28.738 0.140 0.000 1.494 44 Q HN -0.243 nan 8.270 nan 0.000 0.439 45 K N 0.834 121.255 120.400 0.034 0.000 2.565 45 K HA 0.553 4.872 4.320 -0.002 0.000 0.249 45 K C -1.682 174.867 176.600 -0.085 0.000 0.958 45 K CA -0.646 55.584 56.287 -0.094 0.000 0.806 45 K CB 2.612 35.097 32.500 -0.024 0.000 1.194 45 K HN 0.425 nan 8.250 nan 0.000 0.434 46 V N 3.816 123.617 119.914 -0.189 0.000 2.444 46 V HA 0.432 4.551 4.120 -0.002 0.000 0.294 46 V C -1.284 174.661 176.094 -0.250 0.000 1.022 46 V CA -0.854 61.423 62.300 -0.039 0.000 0.850 46 V CB 0.824 32.768 31.823 0.202 0.000 0.992 46 V HN 0.609 nan 8.190 nan 0.000 0.426 47 Y N 2.724 123.118 120.300 0.156 0.000 2.376 47 Y HA 0.864 5.417 4.550 0.004 0.000 0.340 47 Y C 0.284 176.315 175.900 0.218 0.000 0.965 47 Y CA -0.471 57.715 58.100 0.144 0.000 1.078 47 Y CB 2.338 40.846 38.460 0.080 0.000 1.193 47 Y HN 0.844 nan 8.280 nan 0.000 0.452 48 A N 2.414 125.499 122.820 0.441 0.000 2.586 48 A HA 0.727 5.046 4.320 -0.002 0.000 0.291 48 A C -1.534 176.270 177.584 0.367 0.000 1.062 48 A CA -1.171 51.077 52.037 0.351 0.000 0.666 48 A CB 1.429 20.613 19.000 0.306 0.000 1.281 48 A HN 0.544 nan 8.150 nan 0.000 0.421 49 R N 0.147 120.798 120.500 0.252 0.000 2.410 49 R HA 0.615 4.954 4.340 -0.002 0.000 0.288 49 R C -0.896 175.567 176.300 0.273 0.000 1.051 49 R CA -0.078 56.154 56.100 0.219 0.000 1.021 49 R CB 0.305 30.663 30.300 0.097 0.000 1.032 49 R HN 0.733 nan 8.270 nan 0.000 0.481 50 F N 0.472 120.498 119.950 0.127 0.000 2.579 50 F HA 0.713 5.239 4.527 -0.002 0.000 0.324 50 F C -1.298 174.613 175.800 0.184 0.000 1.058 50 F CA -1.520 56.541 58.000 0.103 0.000 0.944 50 F CB 1.372 40.405 39.000 0.055 0.000 1.245 50 F HN 0.291 nan 8.300 nan 0.000 0.477 51 F N 4.566 124.566 119.950 0.083 0.000 2.557 51 F HA 0.451 4.978 4.527 -0.001 0.000 0.316 51 F C -2.149 173.776 175.800 0.208 0.000 1.141 51 F CA -1.507 56.484 58.000 -0.015 0.000 0.922 51 F CB 1.589 40.566 39.000 -0.039 0.000 1.194 51 F HN 0.784 nan 8.300 nan 0.000 0.443 52 W N 8.613 129.569 121.300 -0.573 0.000 2.554 52 W HA 0.495 5.153 4.660 -0.004 0.000 0.324 52 W C -1.832 174.322 176.519 -0.608 0.000 1.018 52 W CA -0.509 56.592 57.345 -0.407 0.000 1.243 52 W CB 1.943 31.331 29.460 -0.120 0.000 1.345 52 W HN 0.610 nan 8.180 nan 0.000 0.441 53 Q N 4.074 123.535 119.800 -0.565 0.000 2.333 53 Q HA 0.323 4.662 4.340 -0.002 0.000 0.267 53 Q C -0.954 174.953 176.000 -0.154 0.000 1.012 53 Q CA -0.466 55.155 55.803 -0.303 0.000 0.824 53 Q CB 3.397 31.967 28.738 -0.280 0.000 1.290 53 Q HN 0.524 nan 8.270 nan 0.000 0.449 54 Q N 1.207 121.097 119.800 0.149 0.000 2.359 54 Q HA 0.487 4.826 4.340 -0.002 0.000 0.274 54 Q C -1.526 174.667 176.000 0.321 0.000 1.074 54 Q CA -0.451 55.509 55.803 0.262 0.000 0.810 54 Q CB 2.315 31.345 28.738 0.487 0.000 1.342 54 Q HN 0.519 nan 8.270 nan 0.000 0.427 55 T N 2.423 117.110 114.554 0.221 0.000 2.815 55 T HA 0.668 5.017 4.350 -0.002 0.000 0.289 55 T C -0.076 174.739 174.700 0.192 0.000 1.000 55 T CA 0.355 62.555 62.100 0.167 0.000 0.958 55 T CB 1.076 69.987 68.868 0.072 0.000 0.944 55 T HN 1.024 nan 8.240 nan 0.000 0.442 56 G N 3.189 112.133 108.800 0.239 0.000 2.598 56 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 56 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 56 G C 0.321 175.380 174.900 0.266 0.000 1.302 56 G CA -0.287 44.942 45.100 0.216 0.000 0.903 56 G HN 0.530 nan 8.290 nan 0.000 0.575 57 Q N 0.405 120.302 119.800 0.163 0.000 2.356 57 Q HA 0.159 4.498 4.340 -0.002 0.000 0.205 57 Q C 1.333 177.410 176.000 0.128 0.000 0.901 57 Q CA 1.693 57.569 55.803 0.121 0.000 0.938 57 Q CB 0.532 29.312 28.738 0.071 0.000 1.081 57 Q HN 0.820 nan 8.270 nan 0.000 0.517 58 D N -1.313 119.166 120.400 0.132 0.000 2.527 58 D HA 0.125 4.764 4.640 -0.002 0.000 0.224 58 D C -0.013 176.339 176.300 0.086 0.000 1.217 58 D CA -0.202 53.874 54.000 0.126 0.000 0.819 58 D CB 0.389 41.227 40.800 0.062 0.000 1.061 58 D HN -0.155 nan 8.370 nan 0.000 0.515 59 R N 0.586 121.147 120.500 0.101 0.000 2.476 59 R HA 0.553 4.892 4.340 -0.002 0.000 0.305 59 R C -1.465 174.833 176.300 -0.004 0.000 0.965 59 R CA -0.874 55.196 56.100 -0.049 0.000 0.867 59 R CB 1.475 31.752 30.300 -0.040 0.000 1.176 59 R HN 0.178 nan 8.270 nan 0.000 0.447 60 Y N -0.915 119.266 120.300 -0.199 0.000 2.638 60 Y HA 0.587 5.136 4.550 -0.002 0.000 0.335 60 Y C -1.336 174.267 175.900 -0.496 0.000 1.155 60 Y CA -1.448 56.407 58.100 -0.408 0.000 1.046 60 Y CB 1.545 39.632 38.460 -0.622 0.000 1.303 60 Y HN 0.417 nan 8.280 nan 0.000 0.460 61 R N 2.287 122.518 120.500 -0.447 0.000 2.575 61 R HA 0.740 5.079 4.340 -0.002 0.000 0.293 61 R C -2.414 173.615 176.300 -0.453 0.000 0.983 61 R CA -0.939 54.942 56.100 -0.365 0.000 0.887 61 R CB 1.888 32.062 30.300 -0.210 0.000 1.184 61 R HN 0.912 nan 8.270 nan 0.000 0.445 62 L N 5.260 126.314 121.223 -0.283 0.000 2.349 62 L HA 0.533 4.872 4.340 -0.002 0.000 0.278 62 L C -1.975 174.880 176.870 -0.026 0.000 0.996 62 L CA -0.742 54.012 54.840 -0.143 0.000 0.825 62 L CB 1.705 43.702 42.059 -0.103 0.000 1.243 62 L HN 0.671 nan 8.230 nan 0.000 0.412 63 L N 5.953 127.228 121.223 0.086 0.000 2.356 63 L HA 0.652 4.991 4.340 -0.002 0.000 0.277 63 L C -1.688 175.242 176.870 0.101 0.000 0.996 63 L CA -0.262 54.638 54.840 0.101 0.000 0.822 63 L CB 1.649 43.822 42.059 0.190 0.000 1.256 63 L HN 0.590 nan 8.230 nan 0.000 0.413 64 L N 4.703 125.941 121.223 0.026 0.000 2.333 64 L HA 0.669 5.008 4.340 -0.002 0.000 0.280 64 L C -0.286 176.613 176.870 0.049 0.000 1.004 64 L CA -0.543 54.310 54.840 0.022 0.000 0.820 64 L CB 2.035 44.037 42.059 -0.096 0.000 1.247 64 L HN 0.734 nan 8.230 nan 0.000 0.416 65 T N -1.283 113.318 114.554 0.079 0.000 2.887 65 T HA 0.492 4.841 4.350 -0.002 0.000 0.288 65 T C -0.311 174.439 174.700 0.083 0.000 1.021 65 T CA -0.988 61.148 62.100 0.061 0.000 1.000 65 T CB 2.001 70.891 68.868 0.037 0.000 1.034 65 T HN 0.323 nan 8.240 nan 0.000 0.467 66 N N 2.747 121.489 118.700 0.069 0.000 2.463 66 N HA 0.324 5.063 4.740 -0.002 0.000 0.270 66 N C -1.385 174.161 175.510 0.061 0.000 1.205 66 N CA -1.973 51.125 53.050 0.079 0.000 0.974 66 N CB 1.334 39.863 38.487 0.070 0.000 1.197 66 N HN 0.487 nan 8.380 nan 0.000 0.504 67 P HA -0.175 nan 4.420 nan 0.000 0.216 67 P C 1.485 178.801 177.300 0.027 0.000 1.154 67 P CA 1.532 64.657 63.100 0.042 0.000 0.865 67 P CB 0.076 31.799 31.700 0.038 0.000 0.789 68 L N -4.124 117.116 121.223 0.028 0.000 2.265 68 L HA 0.170 4.509 4.340 -0.002 0.000 0.215 68 L C 1.801 178.679 176.870 0.014 0.000 1.117 68 L CA 1.642 56.493 54.840 0.019 0.000 0.782 68 L CB -1.553 40.518 42.059 0.021 0.000 0.914 68 L HN 0.207 nan 8.230 nan 0.000 0.441 69 G N 0.107 108.917 108.800 0.017 0.000 2.192 69 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.193 69 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.193 69 G C 0.312 175.218 174.900 0.010 0.000 0.999 69 G CA 0.098 45.203 45.100 0.008 0.000 0.659 69 G HN 0.748 nan 8.290 nan 0.000 0.503 70 S N 0.315 116.027 115.700 0.019 0.000 2.565 70 S HA 0.580 5.049 4.470 -0.002 0.000 0.276 70 S C 0.256 174.870 174.600 0.024 0.000 1.326 70 S CA 0.632 58.844 58.200 0.019 0.000 1.045 70 S CB 1.556 64.771 63.200 0.024 0.000 0.918 70 S HN 0.502 nan 8.310 nan 0.000 0.505 71 T N 2.732 117.296 114.554 0.018 0.000 2.723 71 T HA 0.225 4.574 4.350 -0.002 0.000 0.297 71 T C 1.056 175.768 174.700 0.021 0.000 0.925 71 T CA -0.329 61.782 62.100 0.018 0.000 1.030 71 T CB 0.436 69.311 68.868 0.011 0.000 0.905 71 T HN 0.881 nan 8.240 nan 0.000 0.502 72 E N 3.581 123.796 120.200 0.025 0.000 2.465 72 E HA 0.352 4.701 4.350 -0.002 0.000 0.195 72 E C 0.088 176.688 176.600 0.000 0.000 1.028 72 E CA -0.512 55.902 56.400 0.023 0.000 0.899 72 E CB 0.530 30.256 29.700 0.044 0.000 1.032 72 E HN 0.278 nan 8.360 nan 0.000 0.468 73 L N 1.323 122.539 121.223 -0.011 0.000 3.729 73 L HA 0.287 4.626 4.340 -0.002 0.000 0.263 73 L C -2.344 174.507 176.870 -0.032 0.000 0.992 73 L CA -0.047 54.772 54.840 -0.036 0.000 1.118 73 L CB 1.860 43.873 42.059 -0.076 0.000 1.885 73 L HN 0.282 nan 8.230 nan 0.000 0.531 74 E N 5.299 125.482 120.200 -0.028 0.000 2.316 74 E HA 0.584 4.933 4.350 -0.002 0.000 0.254 74 E C -2.146 174.427 176.600 -0.045 0.000 0.902 74 E CA -0.395 55.990 56.400 -0.026 0.000 0.801 74 E CB 1.724 31.418 29.700 -0.010 0.000 1.270 74 E HN 0.624 nan 8.360 nan 0.000 0.414 75 L N 4.510 125.690 121.223 -0.071 0.000 2.356 75 L HA 0.635 4.974 4.340 -0.002 0.000 0.277 75 L C -1.395 175.381 176.870 -0.156 0.000 0.996 75 L CA -0.637 54.147 54.840 -0.094 0.000 0.822 75 L CB 1.325 43.336 42.059 -0.080 0.000 1.256 75 L HN 0.530 nan 8.230 nan 0.000 0.413 76 N N 4.291 122.887 118.700 -0.174 0.000 2.372 76 N HA 0.665 5.404 4.740 -0.002 0.000 0.285 76 N C -1.144 174.170 175.510 -0.327 0.000 1.008 76 N CA -0.330 52.572 53.050 -0.247 0.000 0.880 76 N CB 2.252 40.640 38.487 -0.164 0.000 1.239 76 N HN 0.674 nan 8.380 nan 0.000 0.484 77 A N 2.119 124.598 122.820 -0.567 0.000 2.386 77 A HA 0.726 5.045 4.320 -0.002 0.000 0.311 77 A C -0.871 176.407 177.584 -0.510 0.000 1.068 77 A CA -0.521 51.146 52.037 -0.617 0.000 0.743 77 A CB 1.482 19.874 19.000 -1.014 0.000 1.258 77 A HN 0.603 nan 8.150 nan 0.000 0.429 78 Q N 0.677 120.297 119.800 -0.300 0.000 2.501 78 Q HA 0.516 4.855 4.340 -0.002 0.000 0.288 78 Q C -2.894 173.032 176.000 -0.123 0.000 1.051 78 Q CA -1.827 53.864 55.803 -0.186 0.000 0.788 78 Q CB 1.235 29.895 28.738 -0.130 0.000 1.469 78 Q HN 0.436 nan 8.270 nan 0.000 0.416 79 P HA 0.027 nan 4.420 nan 0.000 0.256 79 P C 0.437 177.714 177.300 -0.039 0.000 1.173 79 P CA 1.689 64.766 63.100 -0.039 0.000 0.768 79 P CB 0.091 31.779 31.700 -0.020 0.000 0.758 80 G N 2.354 111.134 108.800 -0.032 0.000 2.175 80 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.265 80 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.265 80 G C 0.244 175.123 174.900 -0.035 0.000 0.979 80 G CA 0.281 45.365 45.100 -0.026 0.000 0.663 80 G HN 0.686 nan 8.290 nan 0.000 0.533 81 N N -1.012 117.654 118.700 -0.056 0.000 2.549 81 N HA 0.531 5.270 4.740 -0.002 0.000 0.290 81 N C -0.929 174.526 175.510 -0.091 0.000 1.122 81 N CA -0.316 52.697 53.050 -0.061 0.000 0.885 81 N CB 1.938 40.391 38.487 -0.057 0.000 1.455 81 N HN 0.247 nan 8.380 nan 0.000 0.521 82 V N 2.510 122.378 119.914 -0.077 0.000 2.656 82 V HA 0.540 4.659 4.120 -0.002 0.000 0.307 82 V C -0.554 175.502 176.094 -0.062 0.000 1.051 82 V CA -0.678 61.563 62.300 -0.099 0.000 0.893 82 V CB 1.831 33.600 31.823 -0.091 0.000 0.999 82 V HN 0.572 nan 8.190 nan 0.000 0.426 83 Q N 3.163 122.918 119.800 -0.075 0.000 2.306 83 Q HA 0.831 5.170 4.340 -0.002 0.000 0.265 83 Q C -1.000 174.983 176.000 -0.029 0.000 1.022 83 Q CA -0.317 55.464 55.803 -0.036 0.000 0.853 83 Q CB 2.785 31.496 28.738 -0.045 0.000 1.327 83 Q HN 0.698 nan 8.270 nan 0.000 0.449 84 L N 1.187 122.422 121.223 0.019 0.000 2.562 84 L HA 0.584 4.923 4.340 -0.002 0.000 0.266 84 L C -1.703 175.201 176.870 0.056 0.000 0.949 84 L CA -0.906 53.940 54.840 0.010 0.000 0.879 84 L CB 1.684 43.732 42.059 -0.017 0.000 1.278 84 L HN 0.475 nan 8.230 nan 0.000 0.404 85 V N 4.020 123.950 119.914 0.026 0.000 2.370 85 V HA 0.324 4.442 4.120 -0.002 0.000 0.283 85 V C -0.172 175.931 176.094 0.015 0.000 1.023 85 V CA -0.659 61.671 62.300 0.048 0.000 0.857 85 V CB 1.378 33.218 31.823 0.029 0.000 0.985 85 V HN 0.824 nan 8.190 nan 0.000 0.443 86 D N 3.888 124.299 120.400 0.018 0.000 2.447 86 D HA 0.032 4.671 4.640 -0.002 0.000 0.265 86 D C 0.954 177.255 176.300 0.002 0.000 1.250 86 D CA -0.616 53.371 54.000 -0.022 0.000 1.046 86 D CB 0.292 41.052 40.800 -0.067 0.000 1.095 86 D HN 0.486 nan 8.370 nan 0.000 0.555 87 N N -1.085 117.614 118.700 -0.003 0.000 2.635 87 N HA -0.153 4.586 4.740 -0.002 0.000 0.191 87 N C 0.520 176.043 175.510 0.022 0.000 1.155 87 N CA 0.824 53.882 53.050 0.013 0.000 0.927 87 N CB -0.219 38.279 38.487 0.018 0.000 0.976 87 N HN 0.403 nan 8.380 nan 0.000 0.448 88 K N -1.394 119.023 120.400 0.027 0.000 2.374 88 K HA 0.268 4.587 4.320 -0.002 0.000 0.202 88 K C 0.700 177.326 176.600 0.043 0.000 1.040 88 K CA 0.296 56.605 56.287 0.036 0.000 1.085 88 K CB 0.631 33.157 32.500 0.043 0.000 0.873 88 K HN 0.231 nan 8.250 nan 0.000 0.539 89 G N 1.975 110.801 108.800 0.044 0.000 2.159 89 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.256 89 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.256 89 G C -0.278 174.659 174.900 0.061 0.000 0.977 89 G CA -0.041 45.085 45.100 0.043 0.000 0.652 89 G HN 0.335 nan 8.290 nan 0.000 0.531 90 Q N -0.027 119.839 119.800 0.110 0.000 2.279 90 Q HA 0.458 4.797 4.340 -0.002 0.000 0.256 90 Q C 0.567 176.703 176.000 0.226 0.000 0.937 90 Q CA -0.466 55.433 55.803 0.160 0.000 0.933 90 Q CB 1.136 30.049 28.738 0.291 0.000 1.189 90 Q HN 0.365 nan 8.270 nan 0.000 0.417 91 R N 2.845 123.390 120.500 0.076 0.000 2.265 91 R HA 0.274 4.613 4.340 -0.002 0.000 0.314 91 R C -1.377 174.903 176.300 -0.034 0.000 1.053 91 R CA -0.015 56.127 56.100 0.070 0.000 0.931 91 R CB 0.456 30.750 30.300 -0.009 0.000 1.024 91 R HN 0.560 nan 8.270 nan 0.000 0.457 92 Y N 0.768 121.053 120.300 -0.026 0.000 2.570 92 Y HA 0.433 4.982 4.550 -0.002 0.000 0.345 92 Y C -0.027 175.854 175.900 -0.032 0.000 1.014 92 Y CA -0.606 57.479 58.100 -0.025 0.000 1.063 92 Y CB 2.798 41.245 38.460 -0.022 0.000 1.272 92 Y HN 0.486 nan 8.280 nan 0.000 0.477 93 T N 1.114 115.737 114.554 0.115 0.000 2.933 93 T HA 0.877 5.226 4.350 -0.002 0.000 0.305 93 T C -1.018 173.711 174.700 0.048 0.000 1.092 93 T CA -0.660 61.468 62.100 0.048 0.000 1.008 93 T CB 1.764 70.633 68.868 0.002 0.000 1.102 93 T HN 0.844 nan 8.240 nan 0.000 0.469 94 A N 1.083 123.916 122.820 0.023 0.000 2.529 94 A HA 0.733 5.052 4.320 -0.002 0.000 0.296 94 A C -0.512 177.070 177.584 -0.003 0.000 1.205 94 A CA -0.642 51.405 52.037 0.017 0.000 0.671 94 A CB 0.712 19.728 19.000 0.026 0.000 1.301 94 A HN 0.676 nan 8.150 nan 0.000 0.450 95 D N -0.004 120.395 120.400 -0.001 0.000 2.367 95 D HA 0.097 4.736 4.640 -0.002 0.000 0.207 95 D C -0.662 175.633 176.300 -0.008 0.000 1.034 95 D CA 0.732 54.727 54.000 -0.007 0.000 0.861 95 D CB 0.797 41.596 40.800 -0.001 0.000 0.943 95 D HN 0.511 nan 8.370 nan 0.000 0.515 96 D N 0.011 120.409 120.400 -0.003 0.000 2.788 96 D HA 0.319 4.958 4.640 -0.002 0.000 0.247 96 D C 0.585 176.887 176.300 0.002 0.000 1.236 96 D CA -0.515 53.486 54.000 0.003 0.000 0.898 96 D CB 2.132 42.941 40.800 0.014 0.000 1.401 96 D HN -0.128 nan 8.370 nan 0.000 0.549 97 A N 3.969 126.793 122.820 0.006 0.000 1.940 97 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 97 A C 1.697 179.296 177.584 0.024 0.000 1.176 97 A CA 1.392 53.439 52.037 0.017 0.000 0.631 97 A CB -0.202 18.840 19.000 0.071 0.000 0.814 97 A HN 0.726 nan 8.150 nan 0.000 0.446 98 E N -0.476 119.742 120.200 0.030 0.000 2.107 98 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 98 E C 1.996 178.611 176.600 0.026 0.000 0.982 98 E CA 1.063 57.481 56.400 0.030 0.000 0.809 98 E CB -0.149 29.576 29.700 0.041 0.000 0.756 98 E HN 0.735 nan 8.360 nan 0.000 0.459 99 E N 0.550 120.763 120.200 0.022 0.000 2.031 99 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 99 E C 2.192 178.790 176.600 -0.002 0.000 0.994 99 E CA 0.945 57.355 56.400 0.016 0.000 0.800 99 E CB -0.042 29.667 29.700 0.016 0.000 0.752 99 E HN 0.165 nan 8.360 nan 0.000 0.447 100 M N 0.369 119.964 119.600 -0.009 0.000 2.110 100 M HA -0.217 4.262 4.480 -0.002 0.000 0.257 100 M C 2.592 178.859 176.300 -0.054 0.000 1.071 100 M CA 1.304 56.586 55.300 -0.031 0.000 1.096 100 M CB -0.694 31.891 32.600 -0.025 0.000 1.300 100 M HN 0.175 nan 8.290 nan 0.000 0.411 101 I N 0.350 120.895 120.570 -0.043 0.000 2.163 101 I HA -0.179 3.990 4.170 -0.002 0.000 0.243 101 I C 2.329 178.405 176.117 -0.068 0.000 1.085 101 I CA 2.005 63.269 61.300 -0.061 0.000 1.347 101 I CB -0.950 37.021 38.000 -0.049 0.000 1.044 101 I HN 0.313 nan 8.210 nan 0.000 0.408 102 G N -0.315 108.463 108.800 -0.037 0.000 2.421 102 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.216 102 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.216 102 G C 1.743 176.621 174.900 -0.038 0.000 1.171 102 G CA 1.064 46.149 45.100 -0.026 0.000 0.775 102 G HN 0.345 nan 8.290 nan 0.000 0.543 103 K N 0.287 120.663 120.400 -0.039 0.000 2.032 103 K HA 0.071 4.390 4.320 -0.002 0.000 0.209 103 K C 2.315 178.858 176.600 -0.095 0.000 1.048 103 K CA 1.103 57.358 56.287 -0.052 0.000 0.927 103 K CB -0.464 32.009 32.500 -0.046 0.000 0.712 103 K HN 0.345 nan 8.250 nan 0.000 0.441 104 L N -0.308 120.833 121.223 -0.136 0.000 2.509 104 L HA 0.090 4.429 4.340 -0.002 0.000 0.222 104 L C 1.520 178.301 176.870 -0.149 0.000 1.123 104 L CA 1.108 55.827 54.840 -0.202 0.000 0.856 104 L CB 0.025 41.902 42.059 -0.303 0.000 0.985 104 L HN 0.423 nan 8.230 nan 0.000 0.456 105 T N -6.064 108.422 114.554 -0.113 0.000 3.009 105 T HA 0.266 4.615 4.350 -0.002 0.000 0.267 105 T C 1.383 176.030 174.700 -0.089 0.000 0.942 105 T CA 0.536 62.577 62.100 -0.098 0.000 0.883 105 T CB 1.047 69.848 68.868 -0.110 0.000 1.192 105 T HN 0.250 nan 8.240 nan 0.000 0.524 106 G N 2.125 110.878 108.800 -0.079 0.000 2.179 106 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 106 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 106 G C 0.024 174.856 174.900 -0.113 0.000 0.977 106 G CA 0.379 45.449 45.100 -0.050 0.000 0.641 106 G HN 0.607 nan 8.290 nan 0.000 0.533 107 M N 1.937 121.390 119.600 -0.246 0.000 2.047 107 M HA 0.310 4.789 4.480 -0.002 0.000 0.342 107 M C -2.207 173.980 176.300 -0.189 0.000 1.058 107 M CA -1.780 53.213 55.300 -0.510 0.000 0.991 107 M CB 1.887 34.015 32.600 -0.787 0.000 1.474 107 M HN -0.074 nan 8.290 nan 0.000 0.419 108 P HA 0.113 nan 4.420 nan 0.000 0.225 108 P C -0.457 176.947 177.300 0.173 0.000 1.768 108 P CA -0.066 63.115 63.100 0.136 0.000 0.943 108 P CB -0.639 31.206 31.700 0.242 0.000 1.936 109 I N 3.402 123.972 120.570 0.001 0.000 2.668 109 I HA 0.003 4.172 4.170 -0.002 0.000 0.285 109 I C -1.430 174.618 176.117 -0.115 0.000 1.168 109 I CA -1.957 59.279 61.300 -0.106 0.000 1.424 109 I CB -0.021 37.927 38.000 -0.087 0.000 1.377 109 I HN 0.074 nan 8.210 nan 0.000 0.560 110 P HA 0.155 nan 4.420 nan 0.000 0.230 110 P C 0.891 178.019 177.300 -0.286 0.000 1.791 110 P CA -0.141 62.823 63.100 -0.228 0.000 1.020 110 P CB 0.110 31.586 31.700 -0.373 0.000 1.977 111 L N 0.737 121.868 121.223 -0.153 0.000 2.191 111 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 111 L C 2.125 178.904 176.870 -0.151 0.000 1.103 111 L CA 1.475 56.247 54.840 -0.113 0.000 0.769 111 L CB -0.891 41.206 42.059 0.063 0.000 0.908 111 L HN 0.245 nan 8.230 nan 0.000 0.438 112 N N -1.089 117.530 118.700 -0.134 0.000 2.309 112 N HA -0.116 4.623 4.740 -0.002 0.000 0.182 112 N C 1.803 177.116 175.510 -0.329 0.000 1.018 112 N CA 0.959 53.932 53.050 -0.127 0.000 0.876 112 N CB 0.083 38.532 38.487 -0.064 0.000 0.972 112 N HN 0.166 nan 8.380 nan 0.000 0.434 113 S N 0.394 115.728 115.700 -0.609 0.000 2.470 113 S HA 0.100 4.569 4.470 -0.002 0.000 0.222 113 S C 1.607 175.397 174.600 -1.349 0.000 1.024 113 S CA -0.130 57.341 58.200 -1.215 0.000 0.931 113 S CB 0.153 62.151 63.200 -2.004 0.000 0.791 113 S HN 0.149 nan 8.310 nan 0.000 0.513 114 L N 3.422 124.144 121.223 -0.836 0.000 2.201 114 L HA 0.000 4.339 4.340 -0.002 0.000 0.212 114 L C 2.176 178.770 176.870 -0.461 0.000 1.105 114 L CA 1.459 55.981 54.840 -0.531 0.000 0.775 114 L CB -0.463 41.334 42.059 -0.436 0.000 0.913 114 L HN 0.287 nan 8.230 nan 0.000 0.440 115 R N -1.668 118.601 120.500 -0.386 0.000 2.293 115 R HA -0.122 4.217 4.340 -0.002 0.000 0.219 115 R C 1.355 177.541 176.300 -0.189 0.000 1.091 115 R CA 0.995 56.964 56.100 -0.217 0.000 1.004 115 R CB -0.308 29.909 30.300 -0.138 0.000 0.865 115 R HN 0.411 nan 8.270 nan 0.000 0.469 116 Q N -0.270 119.375 119.800 -0.258 0.000 2.499 116 Q HA 0.036 4.375 4.340 -0.002 0.000 0.213 116 Q C 1.865 177.867 176.000 0.002 0.000 0.929 116 Q CA 0.630 56.345 55.803 -0.146 0.000 0.904 116 Q CB -0.366 28.282 28.738 -0.150 0.000 1.052 116 Q HN 0.327 nan 8.270 nan 0.000 0.589 117 W N 1.663 122.885 121.300 -0.130 0.000 2.318 117 W HA -0.076 4.582 4.660 -0.003 0.000 0.313 117 W C 2.138 178.636 176.519 -0.035 0.000 1.221 117 W CA 0.263 57.579 57.345 -0.047 0.000 1.266 117 W CB -1.218 28.177 29.460 -0.108 0.000 1.150 117 W HN 0.137 nan 8.180 nan 0.000 0.496 118 I N 0.223 120.795 120.570 0.003 0.000 2.530 118 I HA -0.255 3.914 4.170 -0.002 0.000 0.257 118 I C 1.702 177.830 176.117 0.018 0.000 1.179 118 I CA 1.119 62.350 61.300 -0.115 0.000 1.440 118 I CB -0.088 37.569 38.000 -0.572 0.000 1.087 118 I HN -0.143 nan 8.210 nan 0.000 0.440 119 L N -0.032 121.151 121.223 -0.067 0.000 2.592 119 L HA 0.241 4.579 4.340 -0.002 0.000 0.227 119 L C 1.508 178.325 176.870 -0.088 0.000 1.127 119 L CA 0.650 55.378 54.840 -0.187 0.000 0.884 119 L CB -0.234 41.617 42.059 -0.346 0.000 1.065 119 L HN 0.450 nan 8.230 nan 0.000 0.457 120 G N 0.502 109.346 108.800 0.074 0.000 2.157 120 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 120 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 120 G C 0.104 175.089 174.900 0.141 0.000 0.979 120 G CA -0.228 44.958 45.100 0.144 0.000 0.650 120 G HN 0.205 nan 8.290 nan 0.000 0.529 121 L N 0.701 121.983 121.223 0.098 0.000 2.334 121 L HA 0.425 4.764 4.340 -0.002 0.000 0.275 121 L C -0.571 176.423 176.870 0.206 0.000 1.036 121 L CA -2.100 52.790 54.840 0.083 0.000 0.807 121 L CB 1.754 43.803 42.059 -0.017 0.000 1.231 121 L HN -0.092 nan 8.230 nan 0.000 0.438 122 P HA -0.000 nan 4.420 nan 0.000 0.227 122 P C 0.822 178.330 177.300 0.346 0.000 1.161 122 P CA 1.095 64.291 63.100 0.159 0.000 0.788 122 P CB 0.687 32.274 31.700 -0.188 0.000 0.822 123 G N 2.351 111.267 108.800 0.194 0.000 2.547 123 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.271 123 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.271 123 G C 0.177 175.198 174.900 0.203 0.000 1.209 123 G CA 0.659 45.831 45.100 0.120 0.000 0.959 123 G HN 0.406 nan 8.290 nan 0.000 0.563 124 D N 1.157 121.690 120.400 0.222 0.000 2.336 124 D HA 0.525 5.164 4.640 -0.002 0.000 0.229 124 D C 1.239 177.799 176.300 0.432 0.000 1.061 124 D CA 1.060 55.229 54.000 0.282 0.000 0.875 124 D CB -0.340 40.605 40.800 0.241 0.000 0.904 124 D HN 1.154 nan 8.370 nan 0.000 0.525 125 A N 0.348 123.502 122.820 0.556 0.000 2.511 125 A HA 0.390 4.709 4.320 -0.002 0.000 0.242 125 A C 1.387 179.304 177.584 0.555 0.000 1.069 125 A CA 0.395 52.841 52.037 0.681 0.000 0.763 125 A CB 0.230 19.631 19.000 0.668 0.000 1.001 125 A HN 0.356 nan 8.150 nan 0.000 0.498 126 T N -1.528 113.272 114.554 0.409 0.000 2.985 126 T HA 0.225 4.574 4.350 -0.002 0.000 0.254 126 T C -0.116 174.639 174.700 0.092 0.000 1.021 126 T CA 0.617 62.861 62.100 0.239 0.000 0.957 126 T CB 0.035 68.984 68.868 0.136 0.000 1.047 126 T HN 0.549 nan 8.240 nan 0.000 0.511 127 D N 1.319 121.815 120.400 0.160 0.000 2.440 127 D HA 0.476 5.115 4.640 -0.002 0.000 0.252 127 D C -1.160 175.218 176.300 0.129 0.000 1.180 127 D CA -0.776 53.244 54.000 0.034 0.000 0.894 127 D CB 0.583 41.407 40.800 0.040 0.000 1.111 127 D HN 0.503 nan 8.370 nan 0.000 0.544 128 Y N -0.175 120.124 120.300 -0.001 0.000 2.670 128 Y HA 0.669 5.218 4.550 -0.001 0.000 0.334 128 Y C -1.293 174.536 175.900 -0.117 0.000 1.185 128 Y CA -1.227 56.843 58.100 -0.051 0.000 1.053 128 Y CB 1.012 39.446 38.460 -0.043 0.000 1.298 128 Y HN -0.056 nan 8.280 nan 0.000 0.459 129 K N 1.493 121.966 120.400 0.121 0.000 2.443 129 K HA 0.763 5.082 4.320 -0.002 0.000 0.251 129 K C -1.627 174.905 176.600 -0.114 0.000 0.972 129 K CA -0.795 55.467 56.287 -0.042 0.000 0.833 129 K CB 2.885 35.344 32.500 -0.069 0.000 1.317 129 K HN 0.648 nan 8.250 nan 0.000 0.441 130 L N 1.183 122.268 121.223 -0.231 0.000 2.319 130 L HA 0.456 4.795 4.340 -0.002 0.000 0.267 130 L C -0.241 176.463 176.870 -0.277 0.000 1.011 130 L CA -1.074 53.562 54.840 -0.340 0.000 0.818 130 L CB 1.511 43.290 42.059 -0.466 0.000 1.316 130 L HN 0.778 nan 8.230 nan 0.000 0.432 131 D N -1.213 119.016 120.400 -0.285 0.000 2.506 131 D HA 0.058 4.697 4.640 -0.002 0.000 0.272 131 D C 0.368 176.465 176.300 -0.339 0.000 1.214 131 D CA -0.484 53.367 54.000 -0.250 0.000 1.067 131 D CB 0.525 41.207 40.800 -0.197 0.000 1.117 131 D HN 0.402 nan 8.370 nan 0.000 0.578 132 D N -0.933 119.298 120.400 -0.283 0.000 2.182 132 D HA -0.150 4.489 4.640 -0.002 0.000 0.201 132 D C 1.243 177.313 176.300 -0.384 0.000 0.986 132 D CA 1.275 55.080 54.000 -0.326 0.000 0.847 132 D CB -0.024 40.663 40.800 -0.189 0.000 0.942 132 D HN 0.373 nan 8.370 nan 0.000 0.467 133 Q N -0.694 118.941 119.800 -0.274 0.000 2.322 133 Q HA 0.061 4.399 4.340 -0.002 0.000 0.203 133 Q C -0.443 175.526 176.000 -0.052 0.000 0.923 133 Q CA -0.198 55.516 55.803 -0.147 0.000 0.949 133 Q CB -0.466 28.163 28.738 -0.181 0.000 1.039 133 Q HN 0.284 nan 8.270 nan 0.000 0.496 134 Y N -1.070 119.136 120.300 -0.156 0.000 3.689 134 Y HA -0.346 4.203 4.550 -0.002 0.000 0.221 134 Y C -0.206 175.627 175.900 -0.111 0.000 1.247 134 Y CA 0.339 58.384 58.100 -0.092 0.000 1.671 134 Y CB -1.863 36.618 38.460 0.035 0.000 1.521 134 Y HN 0.125 nan 8.280 nan 0.000 0.632 135 R N -0.179 120.172 120.500 -0.247 0.000 2.803 135 R HA 0.648 4.987 4.340 -0.002 0.000 0.276 135 R C -0.269 175.821 176.300 -0.351 0.000 0.978 135 R CA -1.349 54.541 56.100 -0.349 0.000 0.939 135 R CB 1.477 31.223 30.300 -0.923 0.000 1.179 135 R HN 0.086 nan 8.270 nan 0.000 0.472 136 L N 1.919 122.992 121.223 -0.250 0.000 2.559 136 L HA -0.086 4.253 4.340 -0.002 0.000 0.274 136 L C 1.115 177.725 176.870 -0.433 0.000 1.205 136 L CA 0.648 55.219 54.840 -0.447 0.000 0.907 136 L CB 0.753 42.470 42.059 -0.569 0.000 1.153 136 L HN 0.901 nan 8.230 nan 0.000 0.490 137 S N 1.342 116.903 115.700 -0.232 0.000 2.589 137 S HA 0.201 4.670 4.470 -0.002 0.000 0.235 137 S C 0.152 174.846 174.600 0.156 0.000 1.051 137 S CA -0.446 57.752 58.200 -0.002 0.000 0.978 137 S CB 0.719 63.893 63.200 -0.043 0.000 0.929 137 S HN 0.724 nan 8.310 nan 0.000 0.523 138 E N -0.102 120.159 120.200 0.101 0.000 2.380 138 E HA 0.569 4.918 4.350 -0.002 0.000 0.281 138 E C -2.149 174.499 176.600 0.080 0.000 0.999 138 E CA -0.777 55.694 56.400 0.118 0.000 0.800 138 E CB 1.648 31.379 29.700 0.051 0.000 1.228 138 E HN 0.371 nan 8.360 nan 0.000 0.436 139 I N 2.503 123.086 120.570 0.022 0.000 2.548 139 I HA 0.236 4.405 4.170 -0.002 0.000 0.287 139 I C -0.867 175.249 176.117 -0.002 0.000 1.103 139 I CA -0.657 60.634 61.300 -0.015 0.000 1.049 139 I CB 2.386 40.215 38.000 -0.286 0.000 1.232 139 I HN 0.400 nan 8.210 nan 0.000 0.429 140 T N 5.034 119.636 114.554 0.080 0.000 3.145 140 T HA 0.259 4.608 4.350 -0.002 0.000 0.362 140 T C -0.683 174.121 174.700 0.174 0.000 1.340 140 T CA -0.235 61.920 62.100 0.092 0.000 1.069 140 T CB -0.308 68.591 68.868 0.053 0.000 1.129 140 T HN 0.259 nan 8.240 nan 0.000 0.585 141 Y N 2.297 122.641 120.300 0.074 0.000 2.350 141 Y HA 0.465 5.014 4.550 -0.001 0.000 0.340 141 Y C 0.523 176.523 175.900 0.167 0.000 1.006 141 Y CA -0.462 57.744 58.100 0.177 0.000 1.166 141 Y CB 1.078 39.730 38.460 0.320 0.000 1.168 141 Y HN 0.476 nan 8.280 nan 0.000 0.502 142 S N 5.974 121.557 115.700 -0.195 0.000 2.440 142 S HA 0.424 4.893 4.470 -0.002 0.000 0.142 142 S C -1.272 173.154 174.600 -0.290 0.000 1.578 142 S CA -0.491 57.615 58.200 -0.157 0.000 1.260 142 S CB -0.284 62.877 63.200 -0.066 0.000 1.407 142 S HN 0.860 nan 8.310 nan 0.000 0.392 143 Q N 0.976 120.482 119.800 -0.490 0.000 2.565 143 Q HA 0.476 4.815 4.340 -0.002 0.000 0.294 143 Q C -0.528 175.403 176.000 -0.114 0.000 1.005 143 Q CA -1.296 54.299 55.803 -0.346 0.000 0.771 143 Q CB 0.921 29.361 28.738 -0.495 0.000 1.486 143 Q HN 0.591 nan 8.270 nan 0.000 0.422 144 N N 0.381 119.078 118.700 -0.005 0.000 2.707 144 N HA -0.285 4.454 4.740 -0.002 0.000 0.253 144 N C 0.355 175.926 175.510 0.102 0.000 0.998 144 N CA 0.184 53.282 53.050 0.080 0.000 0.751 144 N CB -1.020 37.560 38.487 0.155 0.000 0.920 144 N HN 1.017 nan 8.380 nan 0.000 0.539 145 G N -0.688 108.149 108.800 0.061 0.000 2.187 145 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.261 145 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.261 145 G C -0.038 174.924 174.900 0.104 0.000 1.000 145 G CA 1.060 46.200 45.100 0.066 0.000 0.718 145 G HN 0.543 nan 8.290 nan 0.000 0.519 146 K N -0.193 120.301 120.400 0.157 0.000 2.318 146 K HA 0.547 4.866 4.320 -0.002 0.000 0.249 146 K C -0.787 175.932 176.600 0.197 0.000 0.942 146 K CA -0.948 55.500 56.287 0.267 0.000 0.808 146 K CB 1.201 34.040 32.500 0.566 0.000 1.189 146 K HN 0.079 nan 8.250 nan 0.000 0.428 147 N N 2.086 120.813 118.700 0.046 0.000 2.549 147 N HA 0.275 5.014 4.740 -0.002 0.000 0.281 147 N C -1.731 173.608 175.510 -0.285 0.000 1.084 147 N CA -0.438 52.579 53.050 -0.055 0.000 0.862 147 N CB 1.030 39.424 38.487 -0.155 0.000 1.333 147 N HN 0.460 nan 8.380 nan 0.000 0.523 148 W N 1.100 122.544 121.300 0.240 0.000 3.097 148 W HA 0.284 4.943 4.660 -0.002 0.000 0.335 148 W C 0.008 176.562 176.519 0.059 0.000 1.114 148 W CA -0.809 56.629 57.345 0.155 0.000 1.231 148 W CB 1.734 31.327 29.460 0.220 0.000 1.388 148 W HN 0.222 nan 8.180 nan 0.000 0.485 149 K N 2.655 123.194 120.400 0.233 0.000 2.292 149 K HA 0.617 4.936 4.320 -0.002 0.000 0.270 149 K C -1.400 175.223 176.600 0.039 0.000 1.062 149 K CA -0.265 56.077 56.287 0.093 0.000 0.916 149 K CB 0.709 33.240 32.500 0.051 0.000 1.166 149 K HN 0.299 nan 8.250 nan 0.000 0.458 150 V N 5.027 124.887 119.914 -0.090 0.000 2.394 150 V HA 0.438 4.557 4.120 -0.002 0.000 0.282 150 V C -0.547 175.457 176.094 -0.151 0.000 1.031 150 V CA -0.923 61.245 62.300 -0.221 0.000 0.881 150 V CB 1.503 33.027 31.823 -0.499 0.000 0.982 150 V HN 0.532 nan 8.190 nan 0.000 0.451 151 V N 5.271 125.078 119.914 -0.177 0.000 2.444 151 V HA 0.438 4.557 4.120 -0.002 0.000 0.294 151 V C -1.111 174.905 176.094 -0.130 0.000 1.022 151 V CA -0.777 61.481 62.300 -0.069 0.000 0.850 151 V CB 1.541 33.343 31.823 -0.035 0.000 0.992 151 V HN 0.728 nan 8.190 nan 0.000 0.426 152 Y N 3.094 123.378 120.300 -0.026 0.000 2.341 152 Y HA 0.657 5.206 4.550 -0.001 0.000 0.340 152 Y C 1.035 176.961 175.900 0.043 0.000 0.997 152 Y CA 0.126 58.227 58.100 0.002 0.000 1.149 152 Y CB 1.593 40.099 38.460 0.077 0.000 1.171 152 Y HN 0.753 nan 8.280 nan 0.000 0.494 153 G N 1.645 110.530 108.800 0.141 0.000 2.666 153 G HA2 0.400 4.359 3.960 -0.002 0.000 0.207 153 G HA3 0.400 4.359 3.960 -0.002 0.000 0.207 153 G C 0.294 175.306 174.900 0.187 0.000 1.481 153 G CA -0.464 44.709 45.100 0.123 0.000 1.071 153 G HN 0.857 nan 8.290 nan 0.000 0.572 154 G N -1.565 107.324 108.800 0.149 0.000 2.432 154 G HA2 0.371 4.330 3.960 -0.002 0.000 0.239 154 G HA3 0.371 4.330 3.960 -0.002 0.000 0.239 154 G C -0.910 174.130 174.900 0.233 0.000 1.291 154 G CA -0.013 45.201 45.100 0.190 0.000 0.863 154 G HN 0.280 nan 8.290 nan 0.000 0.560 155 Y N -0.041 120.307 120.300 0.080 0.000 2.374 155 Y HA 0.244 4.793 4.550 -0.001 0.000 0.322 155 Y C 0.642 176.600 175.900 0.096 0.000 1.275 155 Y CA -0.831 57.323 58.100 0.090 0.000 1.307 155 Y CB 1.410 39.889 38.460 0.032 0.000 1.282 155 Y HN 0.480 nan 8.280 nan 0.000 0.509 156 D N 0.506 121.038 120.400 0.220 0.000 2.393 156 D HA 0.050 4.689 4.640 -0.002 0.000 0.232 156 D C 0.487 176.887 176.300 0.166 0.000 1.192 156 D CA -0.079 54.042 54.000 0.202 0.000 0.882 156 D CB 0.431 41.399 40.800 0.279 0.000 1.038 156 D HN 0.645 nan 8.370 nan 0.000 0.499 157 T N 0.776 115.416 114.554 0.144 0.000 3.235 157 T HA 0.105 4.454 4.350 -0.002 0.000 0.251 157 T C 1.006 175.757 174.700 0.085 0.000 1.060 157 T CA -0.237 61.926 62.100 0.105 0.000 0.949 157 T CB 0.090 69.007 68.868 0.080 0.000 1.020 157 T HN 0.087 nan 8.240 nan 0.000 0.564 158 K N 2.166 122.626 120.400 0.100 0.000 2.404 158 K HA 0.165 4.484 4.320 -0.002 0.000 0.194 158 K C 1.014 177.667 176.600 0.088 0.000 1.023 158 K CA 0.234 56.575 56.287 0.090 0.000 1.094 158 K CB 0.290 32.851 32.500 0.101 0.000 0.841 158 K HN 0.716 nan 8.250 nan 0.000 0.523 159 T N -1.900 112.704 114.554 0.083 0.000 2.942 159 T HA 0.499 4.848 4.350 -0.002 0.000 0.289 159 T C -0.671 174.058 174.700 0.048 0.000 1.044 159 T CA -0.884 61.256 62.100 0.067 0.000 1.023 159 T CB 2.313 71.216 68.868 0.058 0.000 1.123 159 T HN -0.181 nan 8.240 nan 0.000 0.512 160 Q N 2.057 121.881 119.800 0.039 0.000 2.347 160 Q HA 0.487 4.826 4.340 -0.002 0.000 0.265 160 Q C -2.566 173.448 176.000 0.022 0.000 1.024 160 Q CA -1.804 54.020 55.803 0.035 0.000 0.731 160 Q CB 1.357 30.112 28.738 0.028 0.000 1.245 160 Q HN 0.640 nan 8.270 nan 0.000 0.472 161 P HA 0.361 nan 4.420 nan 0.000 0.277 161 P C -0.866 176.486 177.300 0.086 0.000 1.271 161 P CA -0.529 62.623 63.100 0.088 0.000 0.795 161 P CB 0.766 32.545 31.700 0.133 0.000 1.101 162 A N 1.614 124.518 122.820 0.140 0.000 2.445 162 A HA 0.483 4.802 4.320 -0.002 0.000 0.242 162 A C 0.397 178.096 177.584 0.192 0.000 1.075 162 A CA 0.040 52.163 52.037 0.144 0.000 0.777 162 A CB -0.344 18.741 19.000 0.143 0.000 1.013 162 A HN 0.461 nan 8.150 nan 0.000 0.493 163 M N 1.335 120.911 119.600 -0.040 0.000 2.602 163 M HA 0.401 4.880 4.480 -0.002 0.000 0.312 163 M C -2.703 173.354 176.300 -0.405 0.000 1.181 163 M CA -2.692 52.339 55.300 -0.448 0.000 0.910 163 M CB 1.105 32.735 32.600 -1.617 0.000 1.723 163 M HN 0.230 nan 8.290 nan 0.000 0.459 164 P HA 0.134 nan 4.420 nan 0.000 0.265 164 P C -0.334 177.026 177.300 0.100 0.000 1.193 164 P CA 0.299 63.071 63.100 -0.547 0.000 0.765 164 P CB 0.578 32.185 31.700 -0.154 0.000 0.823 165 A N 3.248 126.093 122.820 0.041 0.000 2.390 165 A HA 0.196 4.515 4.320 -0.002 0.000 0.225 165 A C 0.282 177.927 177.584 0.102 0.000 1.232 165 A CA 0.319 52.467 52.037 0.186 0.000 0.964 165 A CB 0.079 19.192 19.000 0.187 0.000 1.064 165 A HN 0.490 nan 8.150 nan 0.000 0.525 166 N N 0.049 118.770 118.700 0.035 0.000 2.454 166 N HA 0.597 5.336 4.740 -0.002 0.000 0.291 166 N C -1.593 173.866 175.510 -0.086 0.000 1.079 166 N CA 0.061 53.114 53.050 0.005 0.000 0.893 166 N CB 1.683 40.189 38.487 0.032 0.000 1.512 166 N HN 0.196 nan 8.380 nan 0.000 0.497 167 M N 1.054 120.565 119.600 -0.148 0.000 2.378 167 M HA 0.326 4.804 4.480 -0.002 0.000 0.289 167 M C -0.975 175.185 176.300 -0.233 0.000 1.136 167 M CA -0.513 54.604 55.300 -0.305 0.000 0.917 167 M CB 3.358 35.707 32.600 -0.418 0.000 1.669 167 M HN 0.339 nan 8.290 nan 0.000 0.461 168 E N 2.985 123.044 120.200 -0.235 0.000 2.246 168 E HA 0.625 4.974 4.350 -0.002 0.000 0.266 168 E C -2.075 174.442 176.600 -0.138 0.000 0.880 168 E CA -0.665 55.643 56.400 -0.154 0.000 0.762 168 E CB 1.648 31.291 29.700 -0.095 0.000 1.180 168 E HN 0.511 nan 8.360 nan 0.000 0.416 169 L N 3.312 124.486 121.223 -0.080 0.000 2.333 169 L HA 0.503 4.842 4.340 -0.002 0.000 0.280 169 L C -0.318 176.738 176.870 0.311 0.000 1.004 169 L CA -0.355 54.519 54.840 0.057 0.000 0.820 169 L CB 1.994 43.981 42.059 -0.120 0.000 1.247 169 L HN 0.480 nan 8.230 nan 0.000 0.416 170 T N 0.834 115.602 114.554 0.356 0.000 2.908 170 T HA 0.613 4.962 4.350 -0.002 0.000 0.290 170 T C -1.294 173.443 174.700 0.063 0.000 1.034 170 T CA -0.470 61.772 62.100 0.237 0.000 1.010 170 T CB 1.981 70.890 68.868 0.068 0.000 1.068 170 T HN 0.489 nan 8.240 nan 0.000 0.481 171 D N 0.379 120.679 120.400 -0.167 0.000 2.445 171 D HA 0.472 5.111 4.640 -0.002 0.000 0.236 171 D C 0.784 176.939 176.300 -0.242 0.000 1.315 171 D CA 0.891 54.654 54.000 -0.396 0.000 0.924 171 D CB -0.100 40.079 40.800 -1.034 0.000 1.447 171 D HN 0.823 nan 8.370 nan 0.000 0.532 172 G N 2.596 111.307 108.800 -0.148 0.000 2.574 172 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.301 172 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.301 172 G C 1.119 175.968 174.900 -0.085 0.000 1.166 172 G CA 0.394 45.431 45.100 -0.105 0.000 0.971 172 G HN 1.006 nan 8.290 nan 0.000 0.542 173 G N 0.561 109.312 108.800 -0.081 0.000 2.985 173 G HA2 0.403 4.362 3.960 -0.002 0.000 0.209 173 G HA3 0.403 4.362 3.960 -0.002 0.000 0.209 173 G C 0.738 175.576 174.900 -0.104 0.000 1.165 173 G CA 1.047 46.101 45.100 -0.078 0.000 0.776 173 G HN 0.741 nan 8.290 nan 0.000 0.541 174 Q N 0.147 119.890 119.800 -0.094 0.000 2.261 174 Q HA 0.551 4.890 4.340 -0.002 0.000 0.252 174 Q C -0.522 175.468 176.000 -0.016 0.000 0.915 174 Q CA -0.224 55.530 55.803 -0.082 0.000 0.915 174 Q CB 1.694 30.477 28.738 0.075 0.000 1.204 174 Q HN 0.135 nan 8.270 nan 0.000 0.421 175 R N 2.851 123.276 120.500 -0.125 0.000 2.510 175 R HA 0.432 4.771 4.340 -0.002 0.000 0.287 175 R C -1.613 174.606 176.300 -0.134 0.000 1.084 175 R CA -0.335 55.731 56.100 -0.057 0.000 0.934 175 R CB 1.069 31.301 30.300 -0.113 0.000 1.201 175 R HN 0.638 nan 8.270 nan 0.000 0.431 176 I N 3.684 124.228 120.570 -0.043 0.000 2.378 176 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 176 I C -0.394 175.602 176.117 -0.202 0.000 0.992 176 I CA -0.690 60.518 61.300 -0.154 0.000 1.154 176 I CB 1.953 39.873 38.000 -0.133 0.000 1.315 176 I HN 0.389 nan 8.210 nan 0.000 0.448 177 K N 7.132 127.363 120.400 -0.282 0.000 2.345 177 K HA 0.729 5.048 4.320 -0.002 0.000 0.255 177 K C -1.706 174.774 176.600 -0.199 0.000 0.934 177 K CA -0.503 55.663 56.287 -0.201 0.000 0.801 177 K CB 1.549 33.966 32.500 -0.139 0.000 1.137 177 K HN 0.542 nan 8.250 nan 0.000 0.424 178 L N 3.807 124.944 121.223 -0.143 0.000 2.381 178 L HA 0.517 4.856 4.340 -0.002 0.000 0.274 178 L C -0.835 176.067 176.870 0.054 0.000 0.988 178 L CA -0.820 53.967 54.840 -0.088 0.000 0.824 178 L CB 2.041 43.951 42.059 -0.248 0.000 1.263 178 L HN 0.545 nan 8.230 nan 0.000 0.410 179 K N 3.710 124.238 120.400 0.212 0.000 2.545 179 K HA 0.587 4.906 4.320 -0.002 0.000 0.252 179 K C -1.328 175.395 176.600 0.204 0.000 0.948 179 K CA -0.697 55.690 56.287 0.165 0.000 0.827 179 K CB 1.385 33.957 32.500 0.120 0.000 1.128 179 K HN 0.436 nan 8.250 nan 0.000 0.429 180 M N 3.503 123.189 119.600 0.143 0.000 2.144 180 M HA 0.180 4.659 4.480 -0.002 0.000 0.356 180 M C 0.409 176.714 176.300 0.008 0.000 1.217 180 M CA -0.247 55.065 55.300 0.020 0.000 1.087 180 M CB 1.283 33.873 32.600 -0.017 0.000 1.609 180 M HN 0.520 nan 8.290 nan 0.000 0.467 181 D N 1.689 122.051 120.400 -0.064 0.000 2.149 181 D HA -0.013 4.626 4.640 -0.002 0.000 0.201 181 D C 0.074 176.389 176.300 0.026 0.000 0.972 181 D CA 1.124 55.115 54.000 -0.015 0.000 0.835 181 D CB 0.168 40.942 40.800 -0.043 0.000 0.966 181 D HN 0.774 nan 8.370 nan 0.000 0.476 182 N N -2.072 116.623 118.700 -0.009 0.000 3.261 182 N HA 0.233 4.972 4.740 -0.002 0.000 0.248 182 N C -1.615 173.926 175.510 0.052 0.000 1.498 182 N CA -0.728 52.381 53.050 0.099 0.000 0.884 182 N CB 0.757 39.299 38.487 0.091 0.000 1.428 182 N HN -0.030 nan 8.380 nan 0.000 0.517 183 W N -0.051 121.291 121.300 0.069 0.000 3.083 183 W HA 0.720 5.380 4.660 0.001 0.000 0.333 183 W C -0.912 175.660 176.519 0.089 0.000 1.217 183 W CA -0.516 56.882 57.345 0.088 0.000 1.170 183 W CB 1.646 31.166 29.460 0.101 0.000 1.437 183 W HN 0.332 nan 8.180 nan 0.000 0.557 184 I N 3.590 124.398 120.570 0.396 0.000 2.500 184 I HA 0.407 4.576 4.170 -0.002 0.000 0.286 184 I C -0.611 175.663 176.117 0.262 0.000 1.063 184 I CA -1.115 60.337 61.300 0.254 0.000 1.062 184 I CB 1.129 39.235 38.000 0.177 0.000 1.223 184 I HN 0.195 nan 8.210 nan 0.000 0.435 185 V N 3.070 123.091 119.914 0.178 0.000 2.864 185 V HA 0.743 4.862 4.120 -0.002 0.000 0.314 185 V C -0.740 175.350 176.094 -0.007 0.000 1.073 185 V CA -0.547 61.803 62.300 0.083 0.000 0.956 185 V CB 2.177 34.042 31.823 0.069 0.000 1.023 185 V HN 0.820 nan 8.190 nan 0.000 0.435 186 K N 0.000 120.340 120.400 -0.100 0.000 2.780 186 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 186 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 186 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543