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 3ihx_1_B DATA FIRST_RESID 5 DATA SEQUENCE LHPIPNRPVL TRARASLPLV LYIDRFLGGV FSXRRIPKRT QFGPVEGPLV DATA SEQUENCE RGSELKDCYI HLKVSXXXXX XXXXXXXXDL WFELSDETLC NWMMFVRPAQ DATA SEQUENCE NHLEQNLVAY QYGHHVYYTT IKNVEPXQEL KVWYAASYAE FVNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.869 176.870 -0.002 0.000 1.165 5 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 5 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 6 H N 2.369 121.438 119.070 -0.002 0.000 2.911 6 H HA 0.661 5.216 4.556 -0.002 0.000 0.273 6 H C -1.920 173.406 175.328 -0.002 0.000 1.157 6 H CA -1.114 54.932 56.048 -0.002 0.000 1.402 6 H CB -0.398 29.362 29.762 -0.003 0.000 1.463 6 H HN 0.724 nan 8.280 nan 0.000 0.475 7 P HA 0.580 nan 4.420 nan 0.000 0.286 7 P C -0.576 176.723 177.300 -0.003 0.000 1.269 7 P CA -0.153 62.945 63.100 -0.002 0.000 0.787 7 P CB 0.916 32.615 31.700 -0.002 0.000 0.920 8 I N 3.447 124.016 120.570 -0.002 0.000 2.411 8 I HA 0.458 4.627 4.170 -0.002 0.000 0.284 8 I C -1.819 174.297 176.117 -0.002 0.000 1.012 8 I CA -2.038 59.260 61.300 -0.002 0.000 1.119 8 I CB 0.779 38.778 38.000 -0.002 0.000 1.261 8 I HN 0.391 nan 8.210 nan 0.000 0.448 9 P HA 0.430 nan 4.420 nan 0.000 0.282 9 P C -0.434 176.866 177.300 -0.000 0.000 1.249 9 P CA -0.636 62.464 63.100 -0.001 0.000 0.806 9 P CB 0.778 32.477 31.700 -0.002 0.000 0.984 10 N N 1.625 120.326 118.700 0.001 0.000 2.329 10 N HA -0.010 4.729 4.740 -0.002 0.000 0.237 10 N C 0.534 176.045 175.510 0.002 0.000 1.258 10 N CA 0.323 53.374 53.050 0.002 0.000 0.866 10 N CB 0.430 38.919 38.487 0.004 0.000 1.102 10 N HN 0.409 nan 8.380 nan 0.000 0.440 11 R N 1.205 121.707 120.500 0.003 0.000 2.438 11 R HA 0.225 4.564 4.340 -0.002 0.000 0.287 11 R C -2.012 174.292 176.300 0.006 0.000 1.077 11 R CA -1.194 54.908 56.100 0.003 0.000 1.034 11 R CB 0.217 30.520 30.300 0.004 0.000 0.993 11 R HN 0.367 nan 8.270 nan 0.000 0.459 12 P HA 0.050 nan 4.420 nan 0.000 0.271 12 P C -1.135 176.173 177.300 0.013 0.000 1.216 12 P CA -0.328 62.778 63.100 0.009 0.000 0.771 12 P CB 0.848 32.553 31.700 0.008 0.000 0.864 13 V N 4.340 124.264 119.914 0.017 0.000 2.432 13 V HA 0.209 4.328 4.120 -0.002 0.000 0.275 13 V C 0.663 176.774 176.094 0.028 0.000 1.043 13 V CA -0.467 61.846 62.300 0.022 0.000 0.925 13 V CB 0.331 32.167 31.823 0.021 0.000 0.985 13 V HN 0.367 nan 8.190 nan 0.000 0.466 14 L N 3.537 124.781 121.223 0.035 0.000 2.454 14 L HA 0.495 4.834 4.340 -0.002 0.000 0.256 14 L C 1.123 178.028 176.870 0.059 0.000 1.136 14 L CA -0.630 54.240 54.840 0.049 0.000 0.804 14 L CB 0.974 43.066 42.059 0.056 0.000 1.181 14 L HN 0.775 nan 8.230 nan 0.000 0.469 15 T N -2.449 112.152 114.554 0.077 0.000 2.855 15 T HA 0.032 4.381 4.350 -0.002 0.000 0.314 15 T C 1.096 175.847 174.700 0.085 0.000 1.077 15 T CA -0.322 61.826 62.100 0.081 0.000 1.095 15 T CB 0.844 69.776 68.868 0.106 0.000 0.987 15 T HN 0.714 nan 8.240 nan 0.000 0.546 16 R N 1.144 121.681 120.500 0.062 0.000 2.119 16 R HA -0.204 4.135 4.340 -0.002 0.000 0.246 16 R C 2.483 178.833 176.300 0.085 0.000 1.146 16 R CA 1.841 57.975 56.100 0.056 0.000 0.962 16 R CB -1.114 29.202 30.300 0.027 0.000 0.863 16 R HN 0.850 nan 8.270 nan 0.000 0.442 17 A N 1.017 123.887 122.820 0.084 0.000 1.883 17 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 17 A C 2.203 179.980 177.584 0.321 0.000 1.186 17 A CA 1.780 53.876 52.037 0.098 0.000 0.624 17 A CB -0.422 18.554 19.000 -0.040 0.000 0.822 17 A HN 0.463 nan 8.150 nan 0.000 0.444 18 R N -0.749 119.955 120.500 0.341 0.000 2.127 18 R HA 0.165 4.504 4.340 -0.002 0.000 0.217 18 R C 2.325 178.724 176.300 0.165 0.000 1.074 18 R CA 0.908 57.190 56.100 0.304 0.000 0.991 18 R CB -0.351 30.067 30.300 0.196 0.000 0.895 18 R HN 0.459 nan 8.270 nan 0.000 0.450 19 A N 1.250 124.146 122.820 0.127 0.000 2.066 19 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 19 A C 2.007 179.633 177.584 0.071 0.000 1.157 19 A CA 1.432 53.515 52.037 0.077 0.000 0.670 19 A CB -0.286 18.752 19.000 0.062 0.000 0.804 19 A HN 0.366 nan 8.150 nan 0.000 0.453 20 S N -0.968 114.805 115.700 0.121 0.000 2.603 20 S HA 0.194 4.663 4.470 -0.002 0.000 0.220 20 S C 0.445 175.068 174.600 0.037 0.000 0.967 20 S CA -0.283 58.003 58.200 0.142 0.000 0.920 20 S CB -0.603 62.747 63.200 0.250 0.000 0.773 20 S HN 0.285 nan 8.310 nan 0.000 0.529 21 L N 3.551 124.732 121.223 -0.070 0.000 2.513 21 L HA 0.345 4.684 4.340 -0.002 0.000 0.272 21 L C -2.464 174.160 176.870 -0.410 0.000 1.187 21 L CA -1.721 52.854 54.840 -0.442 0.000 0.895 21 L CB -0.194 41.745 42.059 -0.199 0.000 1.147 21 L HN -0.005 nan 8.230 nan 0.000 0.483 22 P HA 0.010 nan 4.420 nan 0.000 0.266 22 P C 0.693 177.876 177.300 -0.194 0.000 1.195 22 P CA 0.025 62.949 63.100 -0.294 0.000 0.768 22 P CB 0.523 32.074 31.700 -0.247 0.000 0.838 23 L N 2.487 123.659 121.223 -0.086 0.000 2.465 23 L HA -0.067 4.272 4.340 -0.002 0.000 0.224 23 L C 1.517 178.379 176.870 -0.013 0.000 1.145 23 L CA 0.612 55.427 54.840 -0.043 0.000 0.834 23 L CB -0.042 42.004 42.059 -0.022 0.000 0.944 23 L HN 0.216 nan 8.230 nan 0.000 0.451 24 V N 0.417 120.327 119.914 -0.007 0.000 3.646 24 V HA 0.075 4.194 4.120 -0.002 0.000 0.277 24 V C 0.498 176.620 176.094 0.046 0.000 1.274 24 V CA 0.597 62.920 62.300 0.039 0.000 1.164 24 V CB -0.535 31.329 31.823 0.068 0.000 0.926 24 V HN 0.181 nan 8.190 nan 0.000 0.442 25 L N -0.899 120.317 121.223 -0.012 0.000 2.359 25 L HA 0.667 5.006 4.340 -0.002 0.000 0.256 25 L C -0.801 176.116 176.870 0.078 0.000 1.026 25 L CA -1.115 53.708 54.840 -0.029 0.000 0.828 25 L CB 2.190 44.100 42.059 -0.247 0.000 1.406 25 L HN 0.225 nan 8.230 nan 0.000 0.413 26 Y N -1.259 119.037 120.300 -0.007 0.000 2.625 26 Y HA 0.781 5.330 4.550 -0.002 0.000 0.338 26 Y C -1.264 174.664 175.900 0.048 0.000 1.123 26 Y CA -1.295 56.799 58.100 -0.010 0.000 1.046 26 Y CB 1.221 39.667 38.460 -0.024 0.000 1.299 26 Y HN 0.290 nan 8.280 nan 0.000 0.464 27 I N 2.699 123.345 120.570 0.127 0.000 2.321 27 I HA 0.137 4.306 4.170 -0.002 0.000 0.291 27 I C -0.363 175.831 176.117 0.129 0.000 0.998 27 I CA -0.600 60.713 61.300 0.022 0.000 1.227 27 I CB 1.090 38.986 38.000 -0.173 0.000 1.368 27 I HN 0.662 nan 8.210 nan 0.000 0.466 28 D N 6.324 126.778 120.400 0.090 0.000 2.389 28 D HA -0.014 4.625 4.640 -0.002 0.000 0.263 28 D C 1.509 177.809 176.300 0.000 0.000 1.255 28 D CA 0.317 54.316 54.000 -0.003 0.000 0.914 28 D CB 0.899 41.532 40.800 -0.278 0.000 1.116 28 D HN 0.711 nan 8.370 nan 0.000 0.502 29 R N 3.265 123.762 120.500 -0.005 0.000 2.196 29 R HA -0.260 4.079 4.340 -0.002 0.000 0.259 29 R C 2.262 178.549 176.300 -0.022 0.000 1.154 29 R CA 2.958 59.043 56.100 -0.024 0.000 0.976 29 R CB -1.935 28.342 30.300 -0.039 0.000 0.888 29 R HN 0.568 nan 8.270 nan 0.000 0.453 30 F N -0.787 119.151 119.950 -0.021 0.000 2.480 30 F HA 0.465 4.991 4.527 -0.002 0.000 0.280 30 F C 2.527 178.335 175.800 0.013 0.000 1.002 30 F CA 0.630 58.626 58.000 -0.008 0.000 1.325 30 F CB -0.118 38.873 39.000 -0.015 0.000 1.134 30 F HN 0.118 nan 8.300 nan 0.000 0.646 31 L N 0.447 121.686 121.223 0.026 0.000 2.395 31 L HA 0.342 4.681 4.340 -0.002 0.000 0.218 31 L C 1.575 178.505 176.870 0.100 0.000 1.130 31 L CA 0.757 55.642 54.840 0.074 0.000 0.826 31 L CB -1.330 40.803 42.059 0.123 0.000 0.941 31 L HN 0.655 nan 8.230 nan 0.000 0.451 32 G N 0.121 108.966 108.800 0.076 0.000 2.806 32 G HA2 0.064 4.023 3.960 -0.002 0.000 0.236 32 G HA3 0.064 4.023 3.960 -0.002 0.000 0.236 32 G C 0.274 175.281 174.900 0.179 0.000 1.387 32 G CA -0.262 44.871 45.100 0.056 0.000 0.884 32 G HN 0.857 nan 8.290 nan 0.000 0.560 33 G N -3.131 105.734 108.800 0.109 0.000 2.712 33 G HA2 0.330 4.289 3.960 -0.002 0.000 0.686 33 G HA3 0.330 4.289 3.960 -0.002 0.000 0.686 33 G C -0.354 174.588 174.900 0.070 0.000 1.321 33 G CA 0.188 45.337 45.100 0.082 0.000 0.813 33 G HN 1.986 nan 8.290 nan 0.000 0.599 34 V N 1.429 121.289 119.914 -0.090 0.000 2.439 34 V HA 0.795 4.914 4.120 -0.002 0.000 0.282 34 V C 0.052 175.919 176.094 -0.380 0.000 1.039 34 V CA -0.173 62.077 62.300 -0.084 0.000 0.913 34 V CB 1.069 32.929 31.823 0.060 0.000 0.983 34 V HN 0.645 nan 8.190 nan 0.000 0.460 35 F N 1.050 120.721 119.950 -0.465 0.000 2.603 35 F HA 0.710 5.237 4.527 -0.001 0.000 0.317 35 F C 0.830 176.389 175.800 -0.401 0.000 1.066 35 F CA -0.294 57.391 58.000 -0.524 0.000 0.941 35 F CB 1.530 39.970 39.000 -0.933 0.000 1.291 35 F HN 0.615 nan 8.300 nan 0.000 0.472 39 R N 0.395 120.938 120.500 0.071 0.000 2.539 39 R HA 0.810 5.149 4.340 -0.002 0.000 0.275 39 R C 0.295 176.642 176.300 0.079 0.000 1.077 39 R CA 0.633 56.775 56.100 0.071 0.000 1.097 39 R CB -0.249 30.083 30.300 0.054 0.000 1.018 39 R HN 0.806 nan 8.270 nan 0.000 0.483 40 I N 3.499 124.122 120.570 0.089 0.000 2.468 40 I HA 0.353 4.522 4.170 -0.002 0.000 0.285 40 I C -2.408 173.759 176.117 0.082 0.000 1.039 40 I CA -2.384 58.977 61.300 0.102 0.000 1.074 40 I CB 2.569 40.672 38.000 0.172 0.000 1.228 40 I HN 0.505 nan 8.210 nan 0.000 0.436 41 P HA 0.208 nan 4.420 nan 0.000 0.272 41 P C 0.013 177.340 177.300 0.045 0.000 1.230 41 P CA -0.374 62.750 63.100 0.039 0.000 0.788 41 P CB 0.395 32.105 31.700 0.018 0.000 0.949 42 K N 0.634 121.059 120.400 0.041 0.000 2.285 42 K HA 0.406 4.725 4.320 -0.002 0.000 0.255 42 K C 1.264 177.879 176.600 0.026 0.000 1.000 42 K CA 0.693 57.007 56.287 0.044 0.000 0.887 42 K CB -1.614 30.908 32.500 0.037 0.000 0.997 42 K HN 0.774 nan 8.250 nan 0.000 0.510 43 R N -1.138 119.381 120.500 0.032 0.000 3.953 43 R HA -0.135 4.204 4.340 -0.002 0.000 0.340 43 R C 0.674 176.960 176.300 -0.023 0.000 1.195 43 R CA 1.923 58.029 56.100 0.010 0.000 0.929 43 R CB -2.905 27.390 30.300 -0.008 0.000 1.402 43 R HN 1.347 nan 8.270 nan 0.000 0.540 44 T N 0.807 115.343 114.554 -0.030 0.000 2.749 44 T HA 0.444 4.793 4.350 -0.002 0.000 0.295 44 T C 0.102 174.667 174.700 -0.224 0.000 0.936 44 T CA -0.050 61.960 62.100 -0.150 0.000 1.060 44 T CB 1.463 70.223 68.868 -0.179 0.000 0.904 44 T HN 0.557 nan 8.240 nan 0.000 0.500 45 Q N 3.415 123.047 119.800 -0.281 0.000 2.290 45 Q HA 0.479 4.818 4.340 -0.002 0.000 0.259 45 Q C -1.414 174.423 176.000 -0.271 0.000 0.941 45 Q CA -0.512 55.185 55.803 -0.176 0.000 0.912 45 Q CB 0.531 29.186 28.738 -0.138 0.000 1.244 45 Q HN 0.505 nan 8.270 nan 0.000 0.441 46 F N 1.345 121.401 119.950 0.178 0.000 2.557 46 F HA 0.806 5.332 4.527 -0.001 0.000 0.336 46 F C 0.906 176.828 175.800 0.203 0.000 1.058 46 F CA 0.536 58.681 58.000 0.241 0.000 0.988 46 F CB 2.045 41.266 39.000 0.368 0.000 1.275 46 F HN 0.816 nan 8.300 nan 0.000 0.488 47 G N 1.072 110.088 108.800 0.360 0.000 2.592 47 G HA2 0.045 4.004 3.960 -0.002 0.000 0.684 47 G HA3 0.045 4.004 3.960 -0.002 0.000 0.684 47 G C -3.172 171.808 174.900 0.133 0.000 1.291 47 G CA -1.321 43.807 45.100 0.047 0.000 0.891 47 G HN 0.527 nan 8.290 nan 0.000 0.544 48 P HA 0.497 nan 4.420 nan 0.000 0.278 48 P C 0.476 177.427 177.300 -0.581 0.000 1.238 48 P CA -0.316 62.392 63.100 -0.654 0.000 0.794 48 P CB 1.218 32.414 31.700 -0.839 0.000 0.955 49 V N 2.824 122.293 119.914 -0.743 0.000 2.720 49 V HA -0.074 4.045 4.120 -0.002 0.000 0.307 49 V C 0.898 176.514 176.094 -0.797 0.000 1.071 49 V CA 0.828 62.581 62.300 -0.912 0.000 1.199 49 V CB -0.747 30.385 31.823 -1.152 0.000 0.900 49 V HN 0.565 nan 8.190 nan 0.000 0.494 50 E N 2.840 122.622 120.200 -0.696 0.000 2.234 50 E HA 0.766 5.115 4.350 -0.002 0.000 0.266 50 E C 0.101 176.496 176.600 -0.341 0.000 0.877 50 E CA -0.426 55.735 56.400 -0.399 0.000 0.758 50 E CB 2.297 31.865 29.700 -0.219 0.000 1.170 50 E HN 0.922 nan 8.360 nan 0.000 0.415 51 G N 2.237 111.016 108.800 -0.035 0.000 2.356 51 G HA2 0.323 4.281 3.960 -0.002 0.000 0.294 51 G HA3 0.323 4.281 3.960 -0.002 0.000 0.294 51 G C -3.106 171.931 174.900 0.228 0.000 1.423 51 G CA -0.973 44.159 45.100 0.053 0.000 0.806 51 G HN 0.276 nan 8.290 nan 0.000 0.527 52 P HA 0.458 nan 4.420 nan 0.000 0.268 52 P C -0.513 176.829 177.300 0.070 0.000 1.205 52 P CA -0.166 62.982 63.100 0.079 0.000 0.771 52 P CB 0.718 32.441 31.700 0.039 0.000 0.858 53 L N 2.446 123.651 121.223 -0.030 0.000 2.307 53 L HA 0.796 5.135 4.340 -0.002 0.000 0.284 53 L C 0.526 177.369 176.870 -0.045 0.000 1.023 53 L CA -0.590 54.169 54.840 -0.136 0.000 0.810 53 L CB 1.178 43.088 42.059 -0.249 0.000 1.231 53 L HN 0.222 nan 8.230 nan 0.000 0.423 54 V N 1.337 121.255 119.914 0.007 0.000 3.159 54 V HA 0.716 4.835 4.120 -0.002 0.000 0.308 54 V C 0.743 176.896 176.094 0.098 0.000 1.190 54 V CA -0.388 61.934 62.300 0.037 0.000 1.037 54 V CB 1.862 33.704 31.823 0.032 0.000 1.060 54 V HN 0.663 nan 8.190 nan 0.000 0.437 55 R N 0.860 121.397 120.500 0.063 0.000 2.189 55 R HA 0.383 4.722 4.340 -0.002 0.000 0.223 55 R C 2.064 178.415 176.300 0.084 0.000 1.092 55 R CA 2.299 58.456 56.100 0.095 0.000 0.989 55 R CB -0.838 29.483 30.300 0.035 0.000 0.876 55 R HN 2.993 nan 8.270 nan 0.000 0.457 56 G N -1.867 106.866 108.800 -0.113 0.000 2.259 56 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 56 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 56 G C 1.419 176.061 174.900 -0.431 0.000 1.001 56 G CA 1.020 45.781 45.100 -0.565 0.000 0.627 56 G HN 1.390 nan 8.290 nan 0.000 0.501 57 S N -0.328 115.244 115.700 -0.214 0.000 2.593 57 S HA 0.512 4.981 4.470 -0.002 0.000 0.217 57 S C 1.453 175.979 174.600 -0.123 0.000 0.966 57 S CA 1.659 59.767 58.200 -0.153 0.000 0.914 57 S CB 0.366 63.513 63.200 -0.088 0.000 0.776 57 S HN 1.545 nan 8.310 nan 0.000 0.523 58 E N 0.819 120.944 120.200 -0.124 0.000 2.501 58 E HA 0.528 4.877 4.350 -0.002 0.000 0.201 58 E C 0.391 176.950 176.600 -0.067 0.000 1.016 58 E CA -0.315 56.042 56.400 -0.071 0.000 0.920 58 E CB -0.266 29.414 29.700 -0.034 0.000 1.023 58 E HN 0.659 nan 8.360 nan 0.000 0.474 59 L N 1.113 122.243 121.223 -0.155 0.000 2.439 59 L HA 0.404 4.743 4.340 -0.002 0.000 0.261 59 L C 0.515 177.322 176.870 -0.106 0.000 1.153 59 L CA -0.590 54.160 54.840 -0.150 0.000 0.808 59 L CB 1.294 43.048 42.059 -0.507 0.000 1.126 59 L HN 0.131 nan 8.230 nan 0.000 0.460 60 K N 0.791 121.132 120.400 -0.099 0.000 2.238 60 K HA 0.295 4.614 4.320 -0.002 0.000 0.239 60 K C -0.793 175.599 176.600 -0.347 0.000 0.987 60 K CA -0.803 55.379 56.287 -0.174 0.000 0.857 60 K CB 1.568 34.019 32.500 -0.081 0.000 1.154 60 K HN 0.417 nan 8.250 nan 0.000 0.439 61 D N 0.674 120.936 120.400 -0.231 0.000 2.395 61 D HA 0.077 4.716 4.640 -0.002 0.000 0.226 61 D C 0.544 176.689 176.300 -0.257 0.000 1.146 61 D CA 0.104 53.973 54.000 -0.219 0.000 0.830 61 D CB -0.243 40.485 40.800 -0.121 0.000 0.958 61 D HN 0.360 nan 8.370 nan 0.000 0.501 62 C N 0.379 119.464 119.300 -0.358 0.000 2.618 62 C HA 0.109 4.568 4.460 -0.002 0.000 0.264 62 C C 0.467 175.441 174.990 -0.027 0.000 1.334 62 C CA -0.289 58.644 59.018 -0.142 0.000 1.731 62 C CB -1.557 26.185 27.740 0.003 0.000 1.852 62 C HN 0.333 nan 8.230 nan 0.000 0.566 63 Y N -2.270 118.086 120.300 0.092 0.000 2.655 63 Y HA 0.637 5.185 4.550 -0.002 0.000 0.336 63 Y C -0.645 175.317 175.900 0.103 0.000 1.154 63 Y CA -2.414 55.747 58.100 0.102 0.000 1.055 63 Y CB 0.031 38.560 38.460 0.115 0.000 1.295 63 Y HN -0.058 nan 8.280 nan 0.000 0.465 64 I N 2.630 123.405 120.570 0.341 0.000 2.588 64 I HA 0.120 4.289 4.170 -0.002 0.000 0.283 64 I C -0.659 175.763 176.117 0.509 0.000 1.119 64 I CA -0.126 61.307 61.300 0.222 0.000 1.419 64 I CB 0.314 38.358 38.000 0.073 0.000 1.394 64 I HN 0.626 nan 8.210 nan 0.000 0.562 65 H N 7.993 127.267 119.070 0.340 0.000 2.652 65 H HA 0.408 4.963 4.556 -0.002 0.000 0.298 65 H C -0.725 174.993 175.328 0.650 0.000 1.076 65 H CA -0.442 55.889 56.048 0.471 0.000 1.360 65 H CB 0.592 30.499 29.762 0.243 0.000 1.421 65 H HN 0.443 nan 8.280 nan 0.000 0.464 66 L N 3.355 125.045 121.223 0.780 0.000 2.305 66 L HA 0.379 4.718 4.340 -0.002 0.000 0.284 66 L C 0.444 177.518 176.870 0.339 0.000 1.013 66 L CA -0.631 54.599 54.840 0.649 0.000 0.819 66 L CB 1.352 43.830 42.059 0.699 0.000 1.227 66 L HN 0.354 nan 8.230 nan 0.000 0.417 67 K N 2.700 123.006 120.400 -0.155 0.000 2.138 67 K HA 0.717 5.036 4.320 -0.002 0.000 0.263 67 K C -1.194 175.323 176.600 -0.138 0.000 0.965 67 K CA -0.545 55.247 56.287 -0.824 0.000 0.868 67 K CB 1.726 33.188 32.500 -1.731 0.000 1.083 67 K HN 0.363 nan 8.250 nan 0.000 0.443 68 V N 2.450 122.205 119.914 -0.265 0.000 2.680 68 V HA 0.783 4.902 4.120 -0.002 0.000 0.309 68 V C -0.026 176.051 176.094 -0.028 0.000 1.052 68 V CA 0.343 62.601 62.300 -0.070 0.000 0.908 68 V CB 0.338 32.014 31.823 -0.244 0.000 1.001 68 V HN 1.271 nan 8.190 nan 0.000 0.431 84 L N -0.683 120.386 121.223 -0.256 0.000 2.298 84 L HA 0.833 5.172 4.340 -0.002 0.000 0.268 84 L C -0.963 175.672 176.870 -0.391 0.000 1.010 84 L CA -0.833 53.902 54.840 -0.174 0.000 0.812 84 L CB 1.273 43.258 42.059 -0.124 0.000 1.331 84 L HN -0.134 nan 8.230 nan 0.000 0.450 85 W N -0.722 120.435 121.300 -0.239 0.000 3.256 85 W HA 0.445 5.104 4.660 -0.002 0.000 0.324 85 W C -1.090 175.285 176.519 -0.241 0.000 1.196 85 W CA -0.322 56.891 57.345 -0.220 0.000 1.206 85 W CB 0.955 30.336 29.460 -0.132 0.000 1.385 85 W HN -0.018 nan 8.180 nan 0.000 0.522 86 F N 2.128 122.196 119.950 0.196 0.000 2.504 86 F HA 0.383 4.909 4.527 -0.002 0.000 0.369 86 F C 1.218 177.000 175.800 -0.029 0.000 1.082 86 F CA -0.093 57.929 58.000 0.036 0.000 1.216 86 F CB 0.137 39.111 39.000 -0.042 0.000 1.108 86 F HN 0.448 nan 8.300 nan 0.000 0.554 87 E N 5.522 125.786 120.200 0.107 0.000 1.941 87 E HA 0.393 4.742 4.350 -0.002 0.000 0.275 87 E C -0.156 176.286 176.600 -0.263 0.000 1.113 87 E CA -0.442 55.947 56.400 -0.019 0.000 0.878 87 E CB -0.172 29.562 29.700 0.057 0.000 1.070 87 E HN 0.791 nan 8.360 nan 0.000 0.399 88 L N 2.662 123.360 121.223 -0.874 0.000 2.998 88 L HA 0.158 4.497 4.340 -0.002 0.000 0.234 88 L C 1.789 178.365 176.870 -0.492 0.000 1.350 88 L CA 0.456 54.851 54.840 -0.742 0.000 1.202 88 L CB -0.054 41.522 42.059 -0.806 0.000 1.583 88 L HN 0.623 nan 8.230 nan 0.000 0.456 89 S N -2.979 112.597 115.700 -0.207 0.000 2.524 89 S HA 0.079 4.548 4.470 -0.002 0.000 0.222 89 S C 0.523 175.120 174.600 -0.006 0.000 1.040 89 S CA -0.383 57.818 58.200 0.002 0.000 0.915 89 S CB 0.458 63.763 63.200 0.174 0.000 0.831 89 S HN 0.339 nan 8.310 nan 0.000 0.492 90 D N 1.720 122.095 120.400 -0.042 0.000 2.280 90 D HA 0.286 4.925 4.640 -0.002 0.000 0.236 90 D C 0.388 176.657 176.300 -0.052 0.000 1.082 90 D CA -0.161 53.827 54.000 -0.020 0.000 0.834 90 D CB 1.755 42.550 40.800 -0.009 0.000 1.100 90 D HN 0.325 nan 8.370 nan 0.000 0.486 91 E N 1.105 121.297 120.200 -0.013 0.000 2.418 91 E HA -0.082 4.267 4.350 -0.002 0.000 0.197 91 E C 1.360 177.961 176.600 0.001 0.000 1.026 91 E CA 0.697 57.090 56.400 -0.011 0.000 0.862 91 E CB 0.259 30.021 29.700 0.104 0.000 0.799 91 E HN 0.534 nan 8.360 nan 0.000 0.518 92 T N -2.114 112.443 114.554 0.004 0.000 3.081 92 T HA 0.153 4.502 4.350 -0.002 0.000 0.250 92 T C 1.562 176.258 174.700 -0.007 0.000 1.100 92 T CA -0.001 62.104 62.100 0.009 0.000 1.038 92 T CB 0.080 68.958 68.868 0.017 0.000 0.962 92 T HN 0.050 nan 8.240 nan 0.000 0.516 93 L N 0.115 121.322 121.223 -0.027 0.000 2.817 93 L HA 0.464 4.802 4.340 -0.002 0.000 0.248 93 L C 0.124 176.956 176.870 -0.064 0.000 1.133 93 L CA -0.440 54.381 54.840 -0.031 0.000 0.935 93 L CB 0.544 42.591 42.059 -0.020 0.000 1.266 93 L HN 0.309 nan 8.230 nan 0.000 0.535 94 C N 0.054 119.288 119.300 -0.110 0.000 2.848 94 C HA 0.499 4.958 4.460 -0.002 0.000 0.317 94 C C 0.394 175.269 174.990 -0.190 0.000 1.260 94 C CA -1.119 57.786 59.018 -0.189 0.000 1.656 94 C CB 1.587 29.155 27.740 -0.285 0.000 2.174 94 C HN 0.417 nan 8.230 nan 0.000 0.479 95 N N 0.688 119.235 118.700 -0.254 0.000 2.443 95 N HA 0.191 4.930 4.740 -0.002 0.000 0.294 95 N C 0.896 176.240 175.510 -0.277 0.000 1.289 95 N CA -0.782 52.160 53.050 -0.180 0.000 0.966 95 N CB 0.059 38.457 38.487 -0.149 0.000 1.122 95 N HN 0.952 nan 8.380 nan 0.000 0.569 96 W N -1.460 119.732 121.300 -0.181 0.000 2.699 96 W HA 0.105 4.763 4.660 -0.002 0.000 0.249 96 W C 0.799 177.195 176.519 -0.203 0.000 1.280 96 W CA 0.043 57.316 57.345 -0.119 0.000 1.345 96 W CB -0.916 28.577 29.460 0.054 0.000 1.128 96 W HN 0.311 nan 8.180 nan 0.000 0.642 97 M N 1.608 120.514 119.600 -1.155 0.000 2.630 97 M HA -0.114 4.365 4.480 -0.002 0.000 0.254 97 M C 2.348 178.288 176.300 -0.600 0.000 1.092 97 M CA 1.439 56.032 55.300 -1.178 0.000 1.087 97 M CB -0.387 31.305 32.600 -1.512 0.000 1.453 97 M HN 0.035 nan 8.290 nan 0.000 0.509 98 M N -1.788 117.457 119.600 -0.593 0.000 2.446 98 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 98 M C 0.588 176.717 176.300 -0.286 0.000 1.066 98 M CA 1.621 56.627 55.300 -0.490 0.000 1.087 98 M CB -0.407 31.826 32.600 -0.611 0.000 1.406 98 M HN 0.046 nan 8.290 nan 0.000 0.459 99 F N 0.773 120.715 119.950 -0.014 0.000 2.749 99 F HA 0.310 4.837 4.527 -0.001 0.000 0.300 99 F C 0.548 176.380 175.800 0.054 0.000 1.103 99 F CA -0.625 57.409 58.000 0.057 0.000 1.342 99 F CB -0.040 39.027 39.000 0.112 0.000 1.098 99 F HN -0.173 nan 8.300 nan 0.000 0.586 100 V N 3.002 123.038 119.914 0.204 0.000 2.427 100 V HA 0.168 4.287 4.120 -0.002 0.000 0.268 100 V C 0.624 176.781 176.094 0.106 0.000 1.046 100 V CA -0.784 61.601 62.300 0.142 0.000 0.970 100 V CB 0.121 32.056 31.823 0.187 0.000 1.001 100 V HN 0.082 nan 8.190 nan 0.000 0.476 101 R N 5.727 126.261 120.500 0.057 0.000 2.641 101 R HA 0.313 4.652 4.340 -0.002 0.000 0.269 101 R C -2.427 173.891 176.300 0.029 0.000 1.074 101 R CA -1.469 54.661 56.100 0.051 0.000 1.133 101 R CB 0.307 30.617 30.300 0.016 0.000 1.029 101 R HN 0.430 nan 8.270 nan 0.000 0.488 102 P HA 0.111 nan 4.420 nan 0.000 0.278 102 P C -1.054 176.250 177.300 0.006 0.000 1.238 102 P CA -0.385 62.766 63.100 0.085 0.000 0.794 102 P CB 0.888 32.708 31.700 0.200 0.000 0.955 103 A N 2.659 125.468 122.820 -0.018 0.000 2.401 103 A HA 0.126 4.445 4.320 -0.002 0.000 0.259 103 A C 1.182 178.600 177.584 -0.276 0.000 1.103 103 A CA -0.172 51.793 52.037 -0.120 0.000 0.789 103 A CB -0.059 18.880 19.000 -0.101 0.000 1.035 103 A HN 0.576 nan 8.150 nan 0.000 0.491 104 Q N 0.602 120.262 119.800 -0.233 0.000 2.302 104 Q HA 0.001 4.340 4.340 -0.002 0.000 0.202 104 Q C -0.309 175.524 176.000 -0.277 0.000 0.936 104 Q CA 1.000 56.635 55.803 -0.280 0.000 0.886 104 Q CB -0.020 28.614 28.738 -0.174 0.000 0.986 104 Q HN 0.957 nan 8.270 nan 0.000 0.487 105 N N -3.167 115.408 118.700 -0.209 0.000 2.357 105 N HA 0.245 4.984 4.740 -0.002 0.000 0.284 105 N C 0.360 175.792 175.510 -0.131 0.000 1.236 105 N CA 0.044 52.997 53.050 -0.162 0.000 0.774 105 N CB 0.011 38.435 38.487 -0.105 0.000 1.534 105 N HN 0.020 nan 8.380 nan 0.000 0.478 106 H N -0.652 118.361 119.070 -0.095 0.000 2.456 106 H HA 0.060 4.615 4.556 -0.002 0.000 0.296 106 H C 2.232 177.541 175.328 -0.030 0.000 1.079 106 H CA 2.540 58.557 56.048 -0.051 0.000 1.322 106 H CB -0.841 28.906 29.762 -0.025 0.000 1.388 106 H HN 0.647 nan 8.280 nan 0.000 0.538 107 L N 1.593 122.795 121.223 -0.034 0.000 1.976 107 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 107 L C 2.491 179.348 176.870 -0.022 0.000 1.071 107 L CA 2.905 57.732 54.840 -0.021 0.000 0.746 107 L CB -1.551 40.496 42.059 -0.020 0.000 0.890 107 L HN 0.909 nan 8.230 nan 0.000 0.432 108 E N -0.246 119.931 120.200 -0.038 0.000 2.478 108 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 108 E C 1.297 177.874 176.600 -0.039 0.000 1.046 108 E CA 0.269 56.646 56.400 -0.039 0.000 0.870 108 E CB -0.161 29.509 29.700 -0.051 0.000 0.818 108 E HN 0.839 nan 8.360 nan 0.000 0.527 109 Q N 1.485 121.265 119.800 -0.033 0.000 2.288 109 Q HA 0.051 4.389 4.340 -0.002 0.000 0.258 109 Q C -0.312 175.697 176.000 0.014 0.000 0.957 109 Q CA 0.043 55.840 55.803 -0.011 0.000 0.919 109 Q CB 0.650 29.391 28.738 0.004 0.000 1.185 109 Q HN 0.298 nan 8.270 nan 0.000 0.408 110 N N 4.047 122.758 118.700 0.019 0.000 2.145 110 N HA 0.168 4.907 4.740 -0.002 0.000 0.219 110 N C -0.609 174.947 175.510 0.077 0.000 1.266 110 N CA -0.053 53.025 53.050 0.047 0.000 0.902 110 N CB 0.540 39.053 38.487 0.042 0.000 1.078 110 N HN 0.360 nan 8.380 nan 0.000 0.513 111 L N 0.734 121.989 121.223 0.053 0.000 2.334 111 L HA 0.849 5.188 4.340 -0.002 0.000 0.276 111 L C -0.417 176.482 176.870 0.050 0.000 1.014 111 L CA -1.362 53.516 54.840 0.063 0.000 0.815 111 L CB 1.915 43.967 42.059 -0.013 0.000 1.268 111 L HN -0.003 nan 8.230 nan 0.000 0.428 112 V N 1.632 121.616 119.914 0.117 0.000 2.417 112 V HA 0.844 4.963 4.120 -0.002 0.000 0.291 112 V C 0.080 176.268 176.094 0.156 0.000 1.024 112 V CA -0.583 61.823 62.300 0.177 0.000 0.861 112 V CB 1.620 33.609 31.823 0.277 0.000 0.985 112 V HN 0.791 nan 8.190 nan 0.000 0.436 113 A N 4.490 127.369 122.820 0.098 0.000 2.303 113 A HA 1.027 5.346 4.320 -0.002 0.000 0.317 113 A C -0.702 177.011 177.584 0.215 0.000 1.149 113 A CA -0.315 51.783 52.037 0.101 0.000 0.822 113 A CB 0.723 19.786 19.000 0.104 0.000 1.131 113 A HN 2.072 nan 8.150 nan 0.000 0.493 114 Y N -1.337 118.895 120.300 -0.113 0.000 2.620 114 Y HA 0.586 5.135 4.550 -0.002 0.000 0.331 114 Y C -0.758 174.873 175.900 -0.449 0.000 1.173 114 Y CA -1.038 56.809 58.100 -0.422 0.000 1.076 114 Y CB 0.620 39.071 38.460 -0.014 0.000 1.336 114 Y HN 0.772 nan 8.280 nan 0.000 0.459 115 Q N 1.502 121.079 119.800 -0.372 0.000 2.312 115 Q HA 0.549 4.888 4.340 -0.002 0.000 0.236 115 Q C -1.984 174.223 176.000 0.345 0.000 0.965 115 Q CA -0.611 55.165 55.803 -0.046 0.000 0.894 115 Q CB 1.272 29.972 28.738 -0.063 0.000 1.225 115 Q HN 0.790 nan 8.270 nan 0.000 0.478 116 Y N 0.769 121.201 120.300 0.220 0.000 2.376 116 Y HA 0.352 4.901 4.550 -0.002 0.000 0.321 116 Y C -0.054 175.970 175.900 0.206 0.000 1.189 116 Y CA 0.114 58.363 58.100 0.249 0.000 1.069 116 Y CB 1.447 40.134 38.460 0.378 0.000 1.292 116 Y HN 0.841 nan 8.280 nan 0.000 0.430 117 G N 4.324 112.939 108.800 -0.308 0.000 2.395 117 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.292 117 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.292 117 G C 0.451 175.268 174.900 -0.137 0.000 0.953 117 G CA 2.040 47.020 45.100 -0.199 0.000 1.207 117 G HN 2.744 nan 8.290 nan 0.000 0.503 118 H N -2.903 116.075 119.070 -0.153 0.000 2.781 118 H HA -0.259 4.296 4.556 -0.002 0.000 0.301 118 H C 0.747 175.897 175.328 -0.298 0.000 1.124 118 H CA 2.667 58.594 56.048 -0.201 0.000 1.154 118 H CB -2.311 27.312 29.762 -0.231 0.000 1.355 118 H HN 1.374 nan 8.280 nan 0.000 0.385 119 H N -2.520 116.555 119.070 0.009 0.000 2.771 119 H HA 0.723 5.278 4.556 -0.002 0.000 0.367 119 H C -0.400 174.780 175.328 -0.247 0.000 1.172 119 H CA -0.623 55.346 56.048 -0.131 0.000 1.186 119 H CB 2.437 32.028 29.762 -0.285 0.000 1.790 119 H HN 0.343 nan 8.280 nan 0.000 0.556 120 V N 2.464 122.230 119.914 -0.246 0.000 2.459 120 V HA 0.267 4.386 4.120 -0.002 0.000 0.295 120 V C -1.009 174.670 176.094 -0.693 0.000 1.029 120 V CA -0.569 61.526 62.300 -0.342 0.000 0.874 120 V CB 0.607 32.369 31.823 -0.101 0.000 0.985 120 V HN 0.586 nan 8.190 nan 0.000 0.438 121 Y N 2.946 123.020 120.300 -0.375 0.000 2.587 121 Y HA 0.680 5.229 4.550 -0.002 0.000 0.337 121 Y C -0.754 175.015 175.900 -0.218 0.000 1.065 121 Y CA -1.006 56.868 58.100 -0.375 0.000 1.126 121 Y CB 1.729 39.951 38.460 -0.396 0.000 1.279 121 Y HN 0.435 nan 8.280 nan 0.000 0.489 122 Y N 0.566 120.834 120.300 -0.052 0.000 2.328 122 Y HA 0.487 5.036 4.550 -0.002 0.000 0.333 122 Y C -0.234 175.791 175.900 0.208 0.000 0.958 122 Y CA -1.738 56.383 58.100 0.033 0.000 1.167 122 Y CB 1.743 40.241 38.460 0.063 0.000 1.151 122 Y HN 0.458 nan 8.280 nan 0.000 0.470 123 T N 2.018 116.773 114.554 0.335 0.000 2.829 123 T HA 0.356 4.705 4.350 -0.002 0.000 0.280 123 T C -0.030 174.828 174.700 0.265 0.000 0.999 123 T CA -0.868 61.414 62.100 0.303 0.000 0.983 123 T CB 1.220 70.297 68.868 0.349 0.000 0.968 123 T HN 0.587 nan 8.240 nan 0.000 0.446 124 T N 0.542 115.232 114.554 0.228 0.000 2.901 124 T HA 0.351 4.699 4.350 -0.002 0.000 0.301 124 T C 1.204 175.982 174.700 0.131 0.000 1.012 124 T CA -0.644 61.569 62.100 0.189 0.000 1.135 124 T CB -0.043 68.938 68.868 0.188 0.000 0.936 124 T HN 0.665 nan 8.240 nan 0.000 0.539 125 I N -1.879 118.759 120.570 0.113 0.000 4.082 125 I HA 0.481 4.650 4.170 -0.002 0.000 0.337 125 I C 0.094 176.252 176.117 0.068 0.000 1.352 125 I CA -0.865 60.487 61.300 0.087 0.000 1.097 125 I CB 0.013 38.068 38.000 0.090 0.000 1.048 125 I HN 0.405 nan 8.210 nan 0.000 0.393 126 K N 1.273 121.716 120.400 0.071 0.000 2.444 126 K HA 0.427 4.746 4.320 -0.002 0.000 0.252 126 K C -0.762 175.876 176.600 0.064 0.000 0.993 126 K CA -0.910 55.412 56.287 0.058 0.000 0.847 126 K CB 1.348 33.878 32.500 0.050 0.000 1.340 126 K HN -0.065 nan 8.250 nan 0.000 0.446 127 N N 1.539 120.271 118.700 0.053 0.000 2.416 127 N HA 0.046 4.785 4.740 -0.002 0.000 0.271 127 N C -0.233 175.315 175.510 0.062 0.000 1.245 127 N CA 0.127 53.211 53.050 0.057 0.000 0.940 127 N CB 0.180 38.694 38.487 0.045 0.000 1.175 127 N HN 0.509 nan 8.380 nan 0.000 0.483 128 V N 0.496 120.457 119.914 0.079 0.000 2.479 128 V HA 0.341 4.460 4.120 -0.002 0.000 0.281 128 V C 0.984 177.123 176.094 0.075 0.000 1.031 128 V CA -0.274 62.071 62.300 0.076 0.000 1.038 128 V CB -0.434 31.443 31.823 0.089 0.000 0.981 128 V HN 0.706 nan 8.190 nan 0.000 0.478 129 E N 6.781 127.022 120.200 0.068 0.000 2.345 129 E HA 0.663 5.011 4.350 -0.002 0.000 0.259 129 E C -2.256 174.398 176.600 0.090 0.000 1.117 129 E CA -1.175 55.267 56.400 0.070 0.000 0.913 129 E CB 0.260 29.995 29.700 0.059 0.000 1.057 129 E HN 0.840 nan 8.360 nan 0.000 0.432 133 E N 0.278 120.372 120.200 -0.176 0.000 2.392 133 E HA 0.628 4.977 4.350 -0.002 0.000 0.264 133 E C 0.096 176.478 176.600 -0.362 0.000 1.024 133 E CA 0.420 56.386 56.400 -0.723 0.000 0.903 133 E CB 0.919 30.136 29.700 -0.806 0.000 0.963 133 E HN 1.315 nan 8.360 nan 0.000 0.432 134 L N 4.134 125.135 121.223 -0.371 0.000 2.278 134 L HA 0.429 4.768 4.340 -0.002 0.000 0.287 134 L C -0.017 176.761 176.870 -0.152 0.000 1.072 134 L CA -0.159 54.576 54.840 -0.174 0.000 0.819 134 L CB 0.326 42.315 42.059 -0.117 0.000 1.176 134 L HN 0.533 nan 8.230 nan 0.000 0.435 135 K N 3.162 123.501 120.400 -0.102 0.000 2.378 135 K HA 0.835 5.154 4.320 -0.002 0.000 0.252 135 K C -1.362 175.197 176.600 -0.069 0.000 0.931 135 K CA -0.678 55.559 56.287 -0.083 0.000 0.794 135 K CB 2.805 35.254 32.500 -0.084 0.000 1.181 135 K HN 0.540 nan 8.250 nan 0.000 0.425 136 V N 3.430 123.287 119.914 -0.095 0.000 2.769 136 V HA 0.637 4.756 4.120 -0.002 0.000 0.312 136 V C -1.571 174.515 176.094 -0.014 0.000 1.061 136 V CA -0.520 61.666 62.300 -0.190 0.000 0.931 136 V CB 1.687 33.134 31.823 -0.627 0.000 1.010 136 V HN 0.875 nan 8.190 nan 0.000 0.433 137 W N 4.665 125.800 121.300 -0.274 0.000 3.025 137 W HA 0.478 5.137 4.660 -0.002 0.000 0.343 137 W C -1.555 174.896 176.519 -0.113 0.000 1.246 137 W CA -0.967 56.206 57.345 -0.287 0.000 1.178 137 W CB 1.618 30.974 29.460 -0.172 0.000 1.463 137 W HN 0.606 nan 8.180 nan 0.000 0.578 138 Y N 2.144 122.196 120.300 -0.413 0.000 2.597 138 Y HA 0.246 4.795 4.550 -0.002 0.000 0.336 138 Y C 1.089 177.078 175.900 0.149 0.000 1.216 138 Y CA 0.143 58.174 58.100 -0.114 0.000 1.463 138 Y CB 0.137 38.374 38.460 -0.372 0.000 1.303 138 Y HN 0.277 nan 8.280 nan 0.000 0.576 139 A N 2.344 125.420 122.820 0.428 0.000 2.407 139 A HA 0.447 4.766 4.320 -0.002 0.000 0.248 139 A C 1.382 179.136 177.584 0.284 0.000 1.082 139 A CA -0.006 52.230 52.037 0.331 0.000 0.785 139 A CB 0.108 19.306 19.000 0.329 0.000 1.020 139 A HN 1.029 nan 8.150 nan 0.000 0.489 140 A N 2.049 124.994 122.820 0.210 0.000 1.903 140 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 140 A C 2.575 180.247 177.584 0.147 0.000 1.191 140 A CA 3.205 55.342 52.037 0.166 0.000 0.638 140 A CB -1.395 17.680 19.000 0.125 0.000 0.823 140 A HN 1.618 nan 8.150 nan 0.000 0.451 141 S N -1.687 114.106 115.700 0.154 0.000 2.348 141 S HA -0.201 4.268 4.470 -0.002 0.000 0.221 141 S C 2.000 176.726 174.600 0.210 0.000 1.033 141 S CA 1.727 60.014 58.200 0.145 0.000 1.010 141 S CB -0.655 62.613 63.200 0.114 0.000 0.891 141 S HN 0.653 nan 8.310 nan 0.000 0.442 142 Y N 2.232 122.608 120.300 0.128 0.000 2.274 142 Y HA 0.049 4.598 4.550 -0.002 0.000 0.290 142 Y C 2.648 178.570 175.900 0.037 0.000 1.145 142 Y CA 0.637 58.833 58.100 0.159 0.000 1.203 142 Y CB -0.710 37.889 38.460 0.232 0.000 0.984 142 Y HN 0.312 nan 8.280 nan 0.000 0.533 143 A N 0.304 123.098 122.820 -0.043 0.000 1.898 143 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 143 A C 2.239 179.712 177.584 -0.185 0.000 1.181 143 A CA 2.221 54.103 52.037 -0.259 0.000 0.620 143 A CB -1.374 17.612 19.000 -0.024 0.000 0.819 143 A HN 0.526 nan 8.150 nan 0.000 0.442 144 E N -0.899 119.285 120.200 -0.026 0.000 2.085 144 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 144 E C 1.937 178.536 176.600 -0.001 0.000 0.994 144 E CA 1.491 57.892 56.400 0.003 0.000 0.801 144 E CB -1.106 28.625 29.700 0.052 0.000 0.743 144 E HN 0.801 nan 8.360 nan 0.000 0.453 145 F N 0.419 120.282 119.950 -0.144 0.000 2.171 145 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 145 F C 2.365 177.999 175.800 -0.277 0.000 1.090 145 F CA 1.554 59.453 58.000 -0.169 0.000 1.293 145 F CB 0.145 39.079 39.000 -0.109 0.000 1.013 145 F HN 0.131 nan 8.300 nan 0.000 0.486 146 V N 0.715 120.283 119.914 -0.577 0.000 2.548 146 V HA -0.257 3.862 4.120 -0.002 0.000 0.249 146 V C 1.689 177.577 176.094 -0.344 0.000 1.055 146 V CA 1.890 63.772 62.300 -0.696 0.000 1.065 146 V CB -0.726 30.524 31.823 -0.954 0.000 0.681 146 V HN 0.348 nan 8.190 nan 0.000 0.462 147 N N 0.232 118.781 118.700 -0.251 0.000 2.331 147 N HA -0.003 4.736 4.740 -0.002 0.000 0.180 147 N C 1.327 176.783 175.510 -0.090 0.000 1.019 147 N CA 0.913 53.894 53.050 -0.115 0.000 0.881 147 N CB -0.623 37.822 38.487 -0.070 0.000 0.972 147 N HN 0.684 nan 8.380 nan 0.000 0.435 148 Q N 0.000 119.725 119.800 -0.125 0.000 2.315 148 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 148 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 148 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481