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 2okd_1_B DATA FIRST_RESID 9 DATA SEQUENCE PVRFVKETNR AKSPTRQSPG AAGYDLYSAY DYTIPPGERQ LIKTDISMSM DATA SEQUENCE PKFCYGRIAP RSGLSLKGID IGGGVIDEDY RGNIGVILIN NGKCTFNVNT DATA SEQUENCE GDRIAQLIYQ RIYYPELEEV QSL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.275 177.300 -0.041 0.000 1.155 9 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 9 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 10 V N 2.799 122.681 119.914 -0.054 0.000 2.435 10 V HA 0.481 4.601 4.120 -0.001 0.000 0.290 10 V C 0.543 176.687 176.094 0.085 0.000 1.030 10 V CA -0.575 61.713 62.300 -0.020 0.000 0.881 10 V CB 1.690 33.444 31.823 -0.116 0.000 0.983 10 V HN 0.449 nan 8.190 nan 0.000 0.445 11 R N 4.354 124.906 120.500 0.087 0.000 2.312 11 R HA 0.631 4.970 4.340 -0.001 0.000 0.311 11 R C -0.841 175.566 176.300 0.179 0.000 1.004 11 R CA -0.250 55.902 56.100 0.087 0.000 0.902 11 R CB 1.192 31.502 30.300 0.016 0.000 1.073 11 R HN 0.697 nan 8.270 nan 0.000 0.457 12 F N -0.371 119.584 119.950 0.009 0.000 2.577 12 F HA 0.731 5.257 4.527 -0.001 0.000 0.318 12 F C -1.077 174.732 175.800 0.016 0.000 1.065 12 F CA -1.378 56.633 58.000 0.018 0.000 0.929 12 F CB 1.076 40.096 39.000 0.034 0.000 1.237 12 F HN 0.058 nan 8.300 nan 0.000 0.468 13 V N 2.182 122.143 119.914 0.078 0.000 2.495 13 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 13 V C -0.445 175.713 176.094 0.107 0.000 1.031 13 V CA -1.209 61.083 62.300 -0.014 0.000 0.871 13 V CB 1.742 33.563 31.823 -0.003 0.000 0.988 13 V HN 0.734 nan 8.190 nan 0.000 0.432 14 K N 3.538 123.974 120.400 0.058 0.000 2.316 14 K HA 0.266 4.585 4.320 -0.001 0.000 0.289 14 K C 0.506 177.141 176.600 0.059 0.000 1.070 14 K CA -0.408 55.937 56.287 0.097 0.000 0.928 14 K CB 1.153 33.701 32.500 0.080 0.000 1.039 14 K HN 0.574 nan 8.250 nan 0.000 0.480 15 E N 0.827 121.072 120.200 0.075 0.000 2.158 15 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 15 E C 0.935 177.571 176.600 0.060 0.000 0.982 15 E CA 0.952 57.391 56.400 0.065 0.000 0.823 15 E CB 0.140 29.892 29.700 0.086 0.000 0.766 15 E HN 0.737 nan 8.360 nan 0.000 0.468 16 T N -0.958 113.629 114.554 0.057 0.000 2.865 16 T HA 0.220 4.569 4.350 -0.001 0.000 0.294 16 T C 0.739 175.447 174.700 0.013 0.000 1.119 16 T CA -0.730 61.392 62.100 0.037 0.000 1.007 16 T CB 1.304 70.199 68.868 0.045 0.000 1.225 16 T HN -0.086 nan 8.240 nan 0.000 0.515 17 N N 0.821 119.521 118.700 0.001 0.000 2.453 17 N HA -0.128 4.611 4.740 -0.001 0.000 0.183 17 N C 1.292 176.781 175.510 -0.035 0.000 1.041 17 N CA 0.445 53.489 53.050 -0.010 0.000 0.900 17 N CB -0.339 38.142 38.487 -0.010 0.000 0.961 17 N HN 0.624 nan 8.380 nan 0.000 0.443 18 R N 0.283 120.741 120.500 -0.069 0.000 2.280 18 R HA 0.176 4.515 4.340 -0.001 0.000 0.207 18 R C 0.698 176.931 176.300 -0.111 0.000 1.043 18 R CA 0.484 56.504 56.100 -0.135 0.000 1.006 18 R CB -0.009 30.120 30.300 -0.285 0.000 0.885 18 R HN 0.212 nan 8.270 nan 0.000 0.467 19 A N 1.866 124.659 122.820 -0.045 0.000 2.388 19 A HA 0.238 4.557 4.320 -0.001 0.000 0.257 19 A C -0.359 177.247 177.584 0.036 0.000 1.095 19 A CA -0.126 51.923 52.037 0.020 0.000 0.791 19 A CB 0.395 19.442 19.000 0.077 0.000 1.029 19 A HN 0.099 nan 8.150 nan 0.000 0.489 20 K N 1.696 122.128 120.400 0.054 0.000 2.221 20 K HA 0.416 4.736 4.320 -0.001 0.000 0.258 20 K C -0.413 176.268 176.600 0.135 0.000 0.944 20 K CA -0.435 55.861 56.287 0.016 0.000 0.823 20 K CB 1.833 34.185 32.500 -0.246 0.000 1.113 20 K HN 0.626 nan 8.250 nan 0.000 0.431 21 S N 3.791 119.582 115.700 0.151 0.000 2.544 21 S HA 0.055 4.524 4.470 -0.001 0.000 0.290 21 S C -2.221 172.423 174.600 0.073 0.000 1.276 21 S CA -0.824 57.450 58.200 0.123 0.000 1.075 21 S CB -0.179 63.173 63.200 0.255 0.000 0.849 21 S HN 0.344 nan 8.310 nan 0.000 0.494 22 P HA 0.203 nan 4.420 nan 0.000 0.271 22 P C -0.392 176.980 177.300 0.121 0.000 1.216 22 P CA -0.253 62.863 63.100 0.026 0.000 0.771 22 P CB 0.495 32.128 31.700 -0.113 0.000 0.864 23 T N 0.609 115.274 114.554 0.185 0.000 2.900 23 T HA 0.530 4.879 4.350 -0.001 0.000 0.295 23 T C -0.249 174.450 174.700 -0.001 0.000 1.044 23 T CA -1.190 60.994 62.100 0.140 0.000 0.995 23 T CB 1.543 70.492 68.868 0.134 0.000 1.072 23 T HN 0.139 nan 8.240 nan 0.000 0.473 24 R N 1.319 121.714 120.500 -0.175 0.000 2.459 24 R HA 0.283 4.623 4.340 -0.001 0.000 0.281 24 R C 1.229 177.451 176.300 -0.131 0.000 1.050 24 R CA -0.449 55.467 56.100 -0.307 0.000 1.055 24 R CB 1.181 31.168 30.300 -0.522 0.000 1.045 24 R HN 0.796 nan 8.270 nan 0.000 0.495 25 Q N 0.457 120.192 119.800 -0.108 0.000 2.033 25 Q HA -0.029 4.310 4.340 -0.001 0.000 0.196 25 Q C 0.367 176.336 176.000 -0.052 0.000 0.970 25 Q CA 1.080 56.851 55.803 -0.053 0.000 0.828 25 Q CB 0.230 28.942 28.738 -0.042 0.000 0.895 25 Q HN 0.623 nan 8.270 nan 0.000 0.440 26 S N -0.811 114.848 115.700 -0.069 0.000 2.634 26 S HA 0.360 4.829 4.470 -0.001 0.000 0.296 26 S C -2.422 172.137 174.600 -0.068 0.000 1.104 26 S CA -1.493 56.675 58.200 -0.054 0.000 0.920 26 S CB 1.476 64.651 63.200 -0.041 0.000 1.111 26 S HN -0.207 nan 8.310 nan 0.000 0.493 27 P HA 0.102 nan 4.420 nan 0.000 0.222 27 P C 1.042 178.312 177.300 -0.049 0.000 1.147 27 P CA 1.123 64.196 63.100 -0.045 0.000 0.790 27 P CB -0.250 31.434 31.700 -0.026 0.000 0.780 28 G N -1.284 107.488 108.800 -0.046 0.000 3.434 28 G HA2 0.378 4.338 3.960 -0.001 0.000 0.258 28 G HA3 0.378 4.338 3.960 -0.001 0.000 0.258 28 G C 0.307 175.175 174.900 -0.053 0.000 1.128 28 G CA 0.039 45.114 45.100 -0.041 0.000 0.792 28 G HN 0.362 nan 8.290 nan 0.000 0.539 29 A N 0.166 122.937 122.820 -0.082 0.000 2.440 29 A HA 0.663 4.982 4.320 -0.001 0.000 0.251 29 A C 1.621 179.146 177.584 -0.098 0.000 1.089 29 A CA 0.441 52.419 52.037 -0.098 0.000 0.779 29 A CB 0.807 19.724 19.000 -0.138 0.000 1.022 29 A HN 0.634 nan 8.150 nan 0.000 0.492 30 A N 2.858 125.638 122.820 -0.067 0.000 1.854 30 A HA 0.385 4.704 4.320 -0.001 0.000 0.214 30 A C 1.347 178.921 177.584 -0.016 0.000 1.192 30 A CA 1.625 53.641 52.037 -0.035 0.000 0.611 30 A CB -0.716 18.267 19.000 -0.029 0.000 0.832 30 A HN 1.458 nan 8.150 nan 0.000 0.442 31 G N -2.920 105.853 108.800 -0.045 0.000 2.568 31 G HA2 0.529 4.489 3.960 -0.001 0.000 0.313 31 G HA3 0.529 4.489 3.960 -0.001 0.000 0.313 31 G C -1.275 173.590 174.900 -0.057 0.000 1.227 31 G CA -0.609 44.499 45.100 0.013 0.000 0.979 31 G HN 0.107 nan 8.290 nan 0.000 0.486 32 Y N 0.535 120.802 120.300 -0.055 0.000 2.320 32 Y HA 0.243 4.793 4.550 -0.001 0.000 0.334 32 Y C 0.527 176.349 175.900 -0.128 0.000 1.055 32 Y CA -0.870 57.199 58.100 -0.051 0.000 1.143 32 Y CB 1.209 39.670 38.460 0.002 0.000 1.193 32 Y HN 0.318 nan 8.280 nan 0.000 0.477 33 D N 4.284 124.650 120.400 -0.057 0.000 2.425 33 D HA 0.138 4.777 4.640 -0.001 0.000 0.247 33 D C -0.362 175.684 176.300 -0.424 0.000 1.147 33 D CA 0.442 54.279 54.000 -0.272 0.000 0.879 33 D CB 1.042 41.635 40.800 -0.346 0.000 1.179 33 D HN 0.415 nan 8.370 nan 0.000 0.456 34 L N 2.497 123.451 121.223 -0.448 0.000 2.325 34 L HA 0.411 4.751 4.340 -0.001 0.000 0.278 34 L C -0.685 175.895 176.870 -0.484 0.000 1.023 34 L CA -0.888 53.740 54.840 -0.353 0.000 0.811 34 L CB 0.869 42.840 42.059 -0.146 0.000 1.249 34 L HN 0.304 nan 8.230 nan 0.000 0.431 35 Y N -0.055 120.258 120.300 0.023 0.000 2.499 35 Y HA 0.301 4.850 4.550 -0.001 0.000 0.347 35 Y C 0.353 176.282 175.900 0.047 0.000 0.987 35 Y CA -0.723 57.396 58.100 0.031 0.000 1.044 35 Y CB 2.148 40.621 38.460 0.021 0.000 1.245 35 Y HN 0.433 nan 8.280 nan 0.000 0.461 36 S N 0.897 116.734 115.700 0.229 0.000 2.531 36 S HA 0.421 4.891 4.470 -0.001 0.000 0.279 36 S C 0.822 175.510 174.600 0.147 0.000 1.305 36 S CA 0.082 58.409 58.200 0.211 0.000 1.058 36 S CB 0.494 63.843 63.200 0.249 0.000 0.899 36 S HN 0.846 nan 8.310 nan 0.000 0.493 37 A N 4.672 127.548 122.820 0.094 0.000 2.218 37 A HA 0.364 4.684 4.320 -0.001 0.000 0.209 37 A C -0.270 176.950 177.584 -0.605 0.000 1.168 37 A CA 0.419 52.307 52.037 -0.248 0.000 0.804 37 A CB -0.048 18.751 19.000 -0.334 0.000 0.834 37 A HN 0.810 nan 8.150 nan 0.000 0.482 38 Y N -1.402 118.995 120.300 0.161 0.000 2.644 38 Y HA 0.460 5.009 4.550 -0.001 0.000 0.338 38 Y C -0.939 174.932 175.900 -0.049 0.000 1.119 38 Y CA -1.771 56.325 58.100 -0.007 0.000 1.060 38 Y CB 0.868 39.230 38.460 -0.164 0.000 1.294 38 Y HN -0.049 nan 8.280 nan 0.000 0.472 39 D N 0.685 121.069 120.400 -0.027 0.000 2.302 39 D HA 0.334 4.973 4.640 -0.001 0.000 0.248 39 D C -1.186 174.943 176.300 -0.286 0.000 1.094 39 D CA 0.423 54.389 54.000 -0.057 0.000 0.897 39 D CB 0.609 41.384 40.800 -0.042 0.000 1.200 39 D HN 0.344 nan 8.370 nan 0.000 0.429 40 Y N -0.453 119.881 120.300 0.057 0.000 2.615 40 Y HA 0.464 5.014 4.550 -0.001 0.000 0.341 40 Y C 0.059 175.976 175.900 0.028 0.000 1.089 40 Y CA -0.805 57.328 58.100 0.055 0.000 1.049 40 Y CB 2.335 40.845 38.460 0.083 0.000 1.296 40 Y HN 0.040 nan 8.280 nan 0.000 0.470 41 T N 3.196 117.883 114.554 0.221 0.000 2.937 41 T HA 0.593 4.942 4.350 -0.001 0.000 0.297 41 T C -1.027 173.769 174.700 0.161 0.000 0.991 41 T CA -0.507 61.675 62.100 0.137 0.000 0.990 41 T CB 0.518 69.432 68.868 0.077 0.000 0.991 41 T HN 0.357 nan 8.240 nan 0.000 0.440 42 I N 4.768 125.446 120.570 0.179 0.000 2.382 42 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 42 I C -2.510 173.689 176.117 0.136 0.000 1.002 42 I CA -2.675 58.725 61.300 0.166 0.000 1.135 42 I CB 1.927 40.047 38.000 0.199 0.000 1.288 42 I HN 0.276 nan 8.210 nan 0.000 0.448 43 P HA 0.218 nan 4.420 nan 0.000 0.272 43 P C -2.532 174.802 177.300 0.056 0.000 1.223 43 P CA -1.448 61.693 63.100 0.068 0.000 0.784 43 P CB -0.118 31.612 31.700 0.050 0.000 0.923 44 P HA 0.072 nan 4.420 nan 0.000 0.268 44 P C 0.845 178.154 177.300 0.016 0.000 1.204 44 P CA 1.107 64.224 63.100 0.028 0.000 0.768 44 P CB 0.020 31.735 31.700 0.026 0.000 0.842 45 G N 0.935 109.736 108.800 0.003 0.000 2.160 45 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.251 45 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.251 45 G C -0.054 174.847 174.900 0.002 0.000 1.008 45 G CA -0.160 44.940 45.100 -0.001 0.000 0.724 45 G HN 0.534 nan 8.290 nan 0.000 0.514 46 E N -0.655 119.548 120.200 0.006 0.000 2.392 46 E HA 0.652 5.001 4.350 -0.001 0.000 0.269 46 E C 0.433 177.035 176.600 0.004 0.000 0.924 46 E CA -0.841 55.565 56.400 0.010 0.000 0.784 46 E CB 1.697 31.412 29.700 0.025 0.000 1.292 46 E HN 0.656 nan 8.360 nan 0.000 0.447 47 R N 0.029 120.530 120.500 0.003 0.000 2.888 47 R HA 0.700 5.040 4.340 -0.001 0.000 0.266 47 R C -0.866 175.434 176.300 0.000 0.000 1.020 47 R CA -1.000 55.095 56.100 -0.009 0.000 0.963 47 R CB 1.585 31.872 30.300 -0.022 0.000 1.197 47 R HN 0.295 nan 8.270 nan 0.000 0.481 48 Q N 1.378 121.165 119.800 -0.022 0.000 2.268 48 Q HA 0.287 4.627 4.340 -0.001 0.000 0.266 48 Q C -2.036 173.904 176.000 -0.099 0.000 1.006 48 Q CA -0.788 54.994 55.803 -0.035 0.000 0.824 48 Q CB 1.961 30.687 28.738 -0.019 0.000 1.306 48 Q HN 0.664 nan 8.270 nan 0.000 0.424 49 L N 5.098 126.277 121.223 -0.075 0.000 2.369 49 L HA 0.440 4.779 4.340 -0.001 0.000 0.279 49 L C -1.117 175.637 176.870 -0.194 0.000 1.108 49 L CA 0.187 54.975 54.840 -0.086 0.000 0.852 49 L CB 0.202 42.251 42.059 -0.017 0.000 1.169 49 L HN 0.620 nan 8.230 nan 0.000 0.452 50 I N 5.196 125.612 120.570 -0.257 0.000 2.353 50 I HA 0.303 4.472 4.170 -0.001 0.000 0.293 50 I C 0.324 176.435 176.117 -0.009 0.000 0.992 50 I CA -0.528 60.544 61.300 -0.381 0.000 1.268 50 I CB 1.092 38.873 38.000 -0.364 0.000 1.387 50 I HN 0.594 nan 8.210 nan 0.000 0.478 51 K N 3.476 124.008 120.400 0.219 0.000 2.172 51 K HA 0.291 4.610 4.320 -0.001 0.000 0.276 51 K C 1.014 177.786 176.600 0.287 0.000 1.013 51 K CA -0.240 56.222 56.287 0.292 0.000 0.913 51 K CB 1.365 34.106 32.500 0.401 0.000 1.055 51 K HN 0.715 nan 8.250 nan 0.000 0.461 52 T N -2.052 112.622 114.554 0.201 0.000 3.037 52 T HA 0.007 4.356 4.350 -0.001 0.000 0.251 52 T C 0.135 174.923 174.700 0.148 0.000 1.079 52 T CA -0.066 62.130 62.100 0.160 0.000 1.067 52 T CB -0.046 68.895 68.868 0.123 0.000 0.948 52 T HN 0.646 nan 8.240 nan 0.000 0.496 53 D N 0.864 121.370 120.400 0.177 0.000 2.837 53 D HA -0.103 4.537 4.640 -0.001 0.000 0.230 53 D C -0.755 175.628 176.300 0.139 0.000 1.152 53 D CA 0.520 54.613 54.000 0.155 0.000 0.736 53 D CB -1.340 39.531 40.800 0.117 0.000 1.084 53 D HN 0.451 nan 8.370 nan 0.000 0.429 54 I N 0.757 121.415 120.570 0.146 0.000 2.418 54 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 54 I C 0.576 176.775 176.117 0.137 0.000 1.008 54 I CA -0.549 60.851 61.300 0.167 0.000 1.104 54 I CB 1.752 39.842 38.000 0.150 0.000 1.264 54 I HN -0.014 nan 8.210 nan 0.000 0.438 55 S N 7.617 123.393 115.700 0.127 0.000 2.537 55 S HA 0.934 5.404 4.470 -0.001 0.000 0.301 55 S C -0.472 174.195 174.600 0.112 0.000 1.092 55 S CA -0.722 57.516 58.200 0.064 0.000 1.048 55 S CB 2.763 65.958 63.200 -0.009 0.000 1.053 55 S HN 0.678 nan 8.310 nan 0.000 0.501 56 M N 0.560 120.208 119.600 0.081 0.000 2.644 56 M HA 0.599 5.079 4.480 -0.001 0.000 0.273 56 M C -1.367 174.984 176.300 0.085 0.000 1.253 56 M CA -0.704 54.672 55.300 0.128 0.000 0.852 56 M CB 2.042 34.749 32.600 0.179 0.000 1.708 56 M HN 0.725 nan 8.290 nan 0.000 0.471 57 S N 2.132 117.887 115.700 0.093 0.000 2.410 57 S HA 0.563 5.032 4.470 -0.001 0.000 0.304 57 S C -0.432 174.229 174.600 0.100 0.000 1.095 57 S CA -0.650 57.593 58.200 0.073 0.000 1.089 57 S CB 0.572 63.801 63.200 0.048 0.000 0.968 57 S HN 0.706 nan 8.310 nan 0.000 0.480 58 M N 4.458 124.132 119.600 0.122 0.000 2.233 58 M HA 0.432 4.911 4.480 -0.001 0.000 0.350 58 M C -2.342 174.034 176.300 0.126 0.000 1.176 58 M CA -1.778 53.624 55.300 0.170 0.000 1.150 58 M CB 0.066 32.782 32.600 0.194 0.000 1.530 58 M HN 0.453 nan 8.290 nan 0.000 0.459 59 P HA 0.099 nan 4.420 nan 0.000 0.271 59 P C -1.202 176.178 177.300 0.132 0.000 1.233 59 P CA -0.164 62.985 63.100 0.082 0.000 0.789 59 P CB 0.282 31.999 31.700 0.028 0.000 0.951 60 K N 0.871 121.356 120.400 0.143 0.000 2.326 60 K HA 0.186 4.505 4.320 -0.001 0.000 0.275 60 K C -0.174 176.611 176.600 0.309 0.000 1.018 60 K CA -0.063 56.325 56.287 0.167 0.000 0.962 60 K CB -0.327 32.310 32.500 0.228 0.000 0.953 60 K HN 0.375 nan 8.250 nan 0.000 0.475 61 F N -0.791 119.257 119.950 0.162 0.000 3.091 61 F HA -0.306 4.221 4.527 -0.001 0.000 0.288 61 F C 0.013 175.810 175.800 -0.006 0.000 0.907 61 F CA -0.009 57.974 58.000 -0.029 0.000 1.028 61 F CB -1.687 37.284 39.000 -0.049 0.000 1.022 61 F HN 0.424 nan 8.300 nan 0.000 0.665 62 C N -0.641 118.789 119.300 0.216 0.000 3.236 62 C HA 0.856 5.315 4.460 -0.001 0.000 0.312 62 C C -0.453 174.727 174.990 0.318 0.000 1.374 62 C CA -1.117 58.037 59.018 0.228 0.000 1.455 62 C CB 2.112 29.980 27.740 0.213 0.000 1.834 62 C HN 0.402 nan 8.230 nan 0.000 0.460 63 Y N -0.737 119.639 120.300 0.127 0.000 2.544 63 Y HA 0.683 5.233 4.550 -0.001 0.000 0.342 63 Y C -0.243 175.675 175.900 0.031 0.000 1.062 63 Y CA -0.691 57.465 58.100 0.093 0.000 1.023 63 Y CB 0.723 39.231 38.460 0.080 0.000 1.308 63 Y HN 0.840 nan 8.280 nan 0.000 0.457 64 G N 4.137 112.885 108.800 -0.088 0.000 2.333 64 G HA2 0.395 4.354 3.960 -0.001 0.000 0.290 64 G HA3 0.395 4.354 3.960 -0.001 0.000 0.290 64 G C -0.888 173.851 174.900 -0.268 0.000 1.150 64 G CA -0.888 44.017 45.100 -0.325 0.000 0.895 64 G HN 0.659 nan 8.290 nan 0.000 0.444 65 R N 3.085 123.333 120.500 -0.420 0.000 2.221 65 R HA 0.156 4.496 4.340 -0.001 0.000 0.327 65 R C 0.080 176.302 176.300 -0.131 0.000 1.033 65 R CA -0.647 55.341 56.100 -0.186 0.000 0.887 65 R CB 0.831 31.004 30.300 -0.212 0.000 1.057 65 R HN 0.358 nan 8.270 nan 0.000 0.455 66 I N 4.094 124.628 120.570 -0.060 0.000 2.406 66 I HA 0.110 4.279 4.170 -0.001 0.000 0.293 66 I C 0.623 176.707 176.117 -0.055 0.000 1.101 66 I CA 0.073 61.333 61.300 -0.066 0.000 1.334 66 I CB 0.139 38.109 38.000 -0.049 0.000 1.421 66 I HN 0.466 nan 8.210 nan 0.000 0.513 67 A N 10.144 132.923 122.820 -0.069 0.000 2.337 67 A HA 0.856 5.175 4.320 -0.001 0.000 0.331 67 A C -2.466 175.083 177.584 -0.060 0.000 1.137 67 A CA -1.560 50.442 52.037 -0.057 0.000 0.807 67 A CB 1.212 20.176 19.000 -0.060 0.000 1.250 67 A HN 0.447 nan 8.150 nan 0.000 0.468 68 P HA 0.199 nan 4.420 nan 0.000 0.271 68 P C -0.808 176.460 177.300 -0.054 0.000 1.218 68 P CA -0.130 62.937 63.100 -0.056 0.000 0.780 68 P CB 0.549 32.216 31.700 -0.054 0.000 0.901 69 R N 1.300 121.768 120.500 -0.053 0.000 2.347 69 R HA 0.176 4.515 4.340 -0.001 0.000 0.304 69 R C 1.521 177.798 176.300 -0.037 0.000 1.072 69 R CA -0.187 55.887 56.100 -0.043 0.000 0.980 69 R CB -0.008 30.272 30.300 -0.033 0.000 0.986 69 R HN 0.459 nan 8.270 nan 0.000 0.448 70 S N 2.059 117.740 115.700 -0.031 0.000 2.419 70 S HA -0.127 4.343 4.470 -0.001 0.000 0.233 70 S C 1.957 176.543 174.600 -0.022 0.000 1.016 70 S CA 1.414 59.598 58.200 -0.028 0.000 0.974 70 S CB -0.043 63.143 63.200 -0.023 0.000 0.786 70 S HN 0.929 nan 8.310 nan 0.000 0.492 71 G N 1.604 110.396 108.800 -0.013 0.000 2.418 71 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.217 71 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.217 71 G C 1.283 176.182 174.900 -0.001 0.000 1.158 71 G CA 0.498 45.597 45.100 -0.000 0.000 0.771 71 G HN 0.452 nan 8.290 nan 0.000 0.545 72 L N 0.662 121.877 121.223 -0.012 0.000 2.109 72 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 72 L C 3.097 179.911 176.870 -0.094 0.000 1.086 72 L CA 0.860 55.672 54.840 -0.047 0.000 0.760 72 L CB -0.314 41.709 42.059 -0.061 0.000 0.910 72 L HN 0.147 nan 8.230 nan 0.000 0.437 73 S N 0.292 115.949 115.700 -0.073 0.000 2.399 73 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 73 S C 1.925 176.491 174.600 -0.057 0.000 1.022 73 S CA 1.137 59.294 58.200 -0.072 0.000 0.983 73 S CB -0.219 62.949 63.200 -0.054 0.000 0.803 73 S HN 0.308 nan 8.310 nan 0.000 0.480 74 L N 0.527 121.727 121.223 -0.039 0.000 2.291 74 L HA 0.049 4.388 4.340 -0.001 0.000 0.214 74 L C 1.830 178.685 176.870 -0.025 0.000 1.120 74 L CA 0.960 55.784 54.840 -0.026 0.000 0.799 74 L CB -0.237 41.815 42.059 -0.013 0.000 0.925 74 L HN 0.138 nan 8.230 nan 0.000 0.446 75 K N -0.114 120.265 120.400 -0.036 0.000 2.417 75 K HA 0.200 4.519 4.320 -0.001 0.000 0.196 75 K C 1.154 177.709 176.600 -0.075 0.000 1.023 75 K CA 0.536 56.804 56.287 -0.032 0.000 1.122 75 K CB 0.442 32.942 32.500 -0.000 0.000 0.850 75 K HN 0.310 nan 8.250 nan 0.000 0.521 76 G N 1.244 109.991 108.800 -0.088 0.000 2.175 76 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.244 76 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.244 76 G C 0.050 174.858 174.900 -0.153 0.000 0.982 76 G CA -0.438 44.603 45.100 -0.098 0.000 0.641 76 G HN 0.142 nan 8.290 nan 0.000 0.527 77 I N 2.111 122.546 120.570 -0.226 0.000 2.416 77 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 77 I C -0.214 175.792 176.117 -0.186 0.000 1.051 77 I CA -0.423 60.697 61.300 -0.300 0.000 1.375 77 I CB 0.781 38.457 38.000 -0.540 0.000 1.407 77 I HN 0.029 nan 8.210 nan 0.000 0.516 78 D N 5.893 126.203 120.400 -0.150 0.000 2.450 78 D HA 0.505 5.144 4.640 -0.001 0.000 0.238 78 D C -0.212 176.033 176.300 -0.091 0.000 1.020 78 D CA -0.380 53.559 54.000 -0.102 0.000 1.010 78 D CB 2.639 43.393 40.800 -0.077 0.000 1.342 78 D HN 0.085 nan 8.370 nan 0.000 0.530 79 I N 1.002 121.530 120.570 -0.070 0.000 2.336 79 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 79 I C 0.940 177.028 176.117 -0.049 0.000 0.991 79 I CA -0.401 60.863 61.300 -0.060 0.000 1.227 79 I CB 0.840 38.808 38.000 -0.052 0.000 1.366 79 I HN 0.260 nan 8.210 nan 0.000 0.466 80 G N 3.024 111.795 108.800 -0.049 0.000 2.462 80 G HA2 0.558 4.518 3.960 -0.001 0.000 0.319 80 G HA3 0.558 4.518 3.960 -0.001 0.000 0.319 80 G C 0.507 175.383 174.900 -0.040 0.000 1.171 80 G CA 0.130 45.206 45.100 -0.041 0.000 0.920 80 G HN 0.951 nan 8.290 nan 0.000 0.499 81 G N 0.235 109.012 108.800 -0.037 0.000 2.651 81 G HA2 0.222 4.181 3.960 -0.001 0.000 0.315 81 G HA3 0.222 4.181 3.960 -0.001 0.000 0.315 81 G C 1.376 176.259 174.900 -0.028 0.000 1.258 81 G CA 1.897 46.973 45.100 -0.041 0.000 1.002 81 G HN 2.651 nan 8.290 nan 0.000 0.551 82 G N -3.346 105.433 108.800 -0.035 0.000 2.163 82 G HA2 0.098 4.058 3.960 -0.001 0.000 0.213 82 G HA3 0.098 4.058 3.960 -0.001 0.000 0.213 82 G C 0.274 175.200 174.900 0.043 0.000 0.991 82 G CA 0.712 45.805 45.100 -0.011 0.000 0.653 82 G HN 1.856 nan 8.290 nan 0.000 0.518 83 V N 3.162 123.091 119.914 0.025 0.000 2.356 83 V HA 0.369 4.489 4.120 -0.001 0.000 0.258 83 V C 0.548 176.664 176.094 0.038 0.000 1.065 83 V CA -0.602 61.745 62.300 0.079 0.000 0.935 83 V CB 0.892 32.661 31.823 -0.090 0.000 1.061 83 V HN 0.269 nan 8.190 nan 0.000 0.484 84 I N 5.821 126.480 120.570 0.147 0.000 2.281 84 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 84 I C 0.526 176.762 176.117 0.197 0.000 1.085 84 I CA -0.596 60.760 61.300 0.094 0.000 1.257 84 I CB 0.630 38.688 38.000 0.097 0.000 1.430 84 I HN 0.628 nan 8.210 nan 0.000 0.489 85 D N 4.891 125.371 120.400 0.134 0.000 2.358 85 D HA 0.016 4.655 4.640 -0.001 0.000 0.244 85 D C 0.694 177.109 176.300 0.191 0.000 1.163 85 D CA -0.461 53.631 54.000 0.154 0.000 0.945 85 D CB 1.463 42.299 40.800 0.060 0.000 1.152 85 D HN 0.508 nan 8.370 nan 0.000 0.451 86 E N -0.801 119.501 120.200 0.170 0.000 2.204 86 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 86 E C 0.142 176.804 176.600 0.105 0.000 0.990 86 E CA 1.245 57.734 56.400 0.148 0.000 0.821 86 E CB 0.109 29.889 29.700 0.134 0.000 0.750 86 E HN 0.569 nan 8.360 nan 0.000 0.477 87 D N -1.115 119.338 120.400 0.088 0.000 2.525 87 D HA -0.066 4.573 4.640 -0.001 0.000 0.229 87 D C -0.664 175.708 176.300 0.120 0.000 1.202 87 D CA -0.495 53.545 54.000 0.066 0.000 0.828 87 D CB -0.662 40.148 40.800 0.017 0.000 1.008 87 D HN 0.073 nan 8.370 nan 0.000 0.493 88 Y N 1.551 121.868 120.300 0.027 0.000 2.383 88 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 88 Y C 0.539 176.462 175.900 0.038 0.000 0.986 88 Y CA -0.844 57.274 58.100 0.029 0.000 1.175 88 Y CB 0.893 39.374 38.460 0.034 0.000 1.152 88 Y HN -0.173 nan 8.280 nan 0.000 0.511 89 R N 4.085 124.292 120.500 -0.488 0.000 2.543 89 R HA 0.280 4.619 4.340 -0.001 0.000 0.323 89 R C 0.376 176.386 176.300 -0.483 0.000 1.002 89 R CA 0.231 56.112 56.100 -0.365 0.000 1.106 89 R CB 0.705 30.910 30.300 -0.160 0.000 1.280 89 R HN 0.832 nan 8.270 nan 0.000 0.549 90 G N 0.489 108.697 108.800 -0.988 0.000 2.531 90 G HA2 0.044 4.003 3.960 -0.001 0.000 0.313 90 G HA3 0.044 4.003 3.960 -0.001 0.000 0.313 90 G C -0.195 174.528 174.900 -0.296 0.000 1.238 90 G CA -0.504 44.268 45.100 -0.548 0.000 0.994 90 G HN 0.039 nan 8.290 nan 0.000 0.493 91 N N -0.176 118.511 118.700 -0.021 0.000 2.301 91 N HA -0.090 4.649 4.740 -0.001 0.000 0.267 91 N C 0.270 175.917 175.510 0.227 0.000 1.304 91 N CA 0.232 53.346 53.050 0.107 0.000 0.851 91 N CB -0.004 38.563 38.487 0.133 0.000 1.070 91 N HN 0.263 nan 8.380 nan 0.000 0.483 92 I N 2.383 123.084 120.570 0.218 0.000 2.517 92 I HA 0.117 4.287 4.170 -0.001 0.000 0.285 92 I C 1.408 177.625 176.117 0.167 0.000 1.106 92 I CA -0.196 61.258 61.300 0.258 0.000 1.402 92 I CB 0.657 38.761 38.000 0.172 0.000 1.399 92 I HN 0.427 nan 8.210 nan 0.000 0.535 93 G N 5.450 114.328 108.800 0.131 0.000 2.410 93 G HA2 0.600 4.559 3.960 -0.001 0.000 0.330 93 G HA3 0.600 4.559 3.960 -0.001 0.000 0.330 93 G C -0.971 173.935 174.900 0.010 0.000 1.142 93 G CA -0.347 44.792 45.100 0.065 0.000 0.902 93 G HN 0.361 nan 8.290 nan 0.000 0.491 94 V N 2.386 122.289 119.914 -0.017 0.000 2.443 94 V HA 0.282 4.401 4.120 -0.001 0.000 0.293 94 V C -0.167 175.885 176.094 -0.070 0.000 1.021 94 V CA -0.506 61.768 62.300 -0.044 0.000 0.848 94 V CB 1.494 33.291 31.823 -0.044 0.000 0.998 94 V HN 0.647 nan 8.190 nan 0.000 0.424 95 I N 6.222 126.754 120.570 -0.063 0.000 2.294 95 I HA 0.261 4.431 4.170 -0.001 0.000 0.295 95 I C -0.118 175.957 176.117 -0.070 0.000 1.098 95 I CA 0.096 61.356 61.300 -0.066 0.000 1.277 95 I CB 0.347 38.316 38.000 -0.053 0.000 1.434 95 I HN 0.367 nan 8.210 nan 0.000 0.498 96 L N 7.447 128.622 121.223 -0.080 0.000 2.305 96 L HA 0.467 4.806 4.340 -0.001 0.000 0.281 96 L C -0.181 176.643 176.870 -0.076 0.000 1.085 96 L CA -0.375 54.416 54.840 -0.082 0.000 0.813 96 L CB 0.910 42.929 42.059 -0.066 0.000 1.157 96 L HN 0.471 nan 8.230 nan 0.000 0.436 97 I N 2.786 123.300 120.570 -0.092 0.000 2.378 97 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 97 I C -0.039 176.009 176.117 -0.116 0.000 0.992 97 I CA -0.494 60.759 61.300 -0.078 0.000 1.154 97 I CB 1.580 39.541 38.000 -0.064 0.000 1.315 97 I HN 0.471 nan 8.210 nan 0.000 0.448 98 N N 5.345 123.993 118.700 -0.086 0.000 2.521 98 N HA 0.146 4.885 4.740 -0.001 0.000 0.236 98 N C -0.097 175.373 175.510 -0.067 0.000 1.067 98 N CA 0.040 53.029 53.050 -0.103 0.000 0.939 98 N CB 0.194 38.667 38.487 -0.024 0.000 1.201 98 N HN 0.421 nan 8.380 nan 0.000 0.511 99 N N 1.394 120.043 118.700 -0.086 0.000 2.251 99 N HA 0.151 4.890 4.740 -0.001 0.000 0.217 99 N C 0.485 175.966 175.510 -0.048 0.000 1.124 99 N CA -0.083 52.933 53.050 -0.056 0.000 0.843 99 N CB 0.594 39.047 38.487 -0.056 0.000 1.024 99 N HN 0.549 nan 8.380 nan 0.000 0.501 100 G N 0.023 108.793 108.800 -0.050 0.000 2.543 100 G HA2 0.169 4.129 3.960 -0.001 0.000 0.290 100 G HA3 0.169 4.129 3.960 -0.001 0.000 0.290 100 G C 0.873 175.774 174.900 0.001 0.000 1.310 100 G CA -0.230 44.856 45.100 -0.024 0.000 1.025 100 G HN -0.019 nan 8.290 nan 0.000 0.502 101 K N -1.126 119.282 120.400 0.013 0.000 2.361 101 K HA 0.126 4.445 4.320 -0.001 0.000 0.194 101 K C 0.645 177.264 176.600 0.031 0.000 1.032 101 K CA 0.145 56.443 56.287 0.018 0.000 1.048 101 K CB -0.104 32.405 32.500 0.015 0.000 0.842 101 K HN 0.552 nan 8.250 nan 0.000 0.526 102 C N -0.395 118.933 119.300 0.048 0.000 2.667 102 C HA 0.559 5.018 4.460 -0.001 0.000 0.323 102 C C 0.668 175.715 174.990 0.095 0.000 1.214 102 C CA -1.032 58.023 59.018 0.062 0.000 1.721 102 C CB 0.920 28.697 27.740 0.062 0.000 2.275 102 C HN 0.118 nan 8.230 nan 0.000 0.491 103 T N 1.996 116.604 114.554 0.090 0.000 2.946 103 T HA 0.208 4.558 4.350 -0.001 0.000 0.312 103 T C -0.742 174.068 174.700 0.184 0.000 1.066 103 T CA 1.003 63.171 62.100 0.114 0.000 1.138 103 T CB -0.243 68.669 68.868 0.072 0.000 1.014 103 T HN 0.568 nan 8.240 nan 0.000 0.544 104 F N 4.230 124.197 119.950 0.028 0.000 2.444 104 F HA 0.407 4.934 4.527 -0.001 0.000 0.342 104 F C 0.113 175.942 175.800 0.049 0.000 1.121 104 F CA -1.210 56.809 58.000 0.032 0.000 0.997 104 F CB 0.943 39.958 39.000 0.024 0.000 1.130 104 F HN 0.401 nan 8.300 nan 0.000 0.454 105 N N 4.864 123.240 118.700 -0.539 0.000 2.438 105 N HA 0.401 5.140 4.740 -0.001 0.000 0.282 105 N C -1.355 173.833 175.510 -0.536 0.000 1.037 105 N CA -0.301 52.524 53.050 -0.375 0.000 0.942 105 N CB 2.371 40.721 38.487 -0.228 0.000 1.136 105 N HN 0.289 nan 8.380 nan 0.000 0.481 106 V N 3.053 122.867 119.914 -0.167 0.000 2.378 106 V HA 0.292 4.412 4.120 -0.001 0.000 0.288 106 V C 0.089 176.216 176.094 0.054 0.000 1.016 106 V CA -0.954 61.330 62.300 -0.026 0.000 0.840 106 V CB 1.258 33.191 31.823 0.184 0.000 0.994 106 V HN 0.534 nan 8.190 nan 0.000 0.431 107 N N 2.114 120.825 118.700 0.019 0.000 2.473 107 N HA 0.288 5.027 4.740 -0.001 0.000 0.291 107 N C 0.091 175.641 175.510 0.067 0.000 1.083 107 N CA -0.379 52.689 53.050 0.030 0.000 0.951 107 N CB 1.707 40.193 38.487 -0.003 0.000 1.164 107 N HN 0.570 nan 8.380 nan 0.000 0.480 108 T N 0.916 115.499 114.554 0.049 0.000 2.800 108 T HA 0.172 4.521 4.350 -0.001 0.000 0.283 108 T C 1.335 176.044 174.700 0.015 0.000 0.999 108 T CA 1.266 63.382 62.100 0.026 0.000 1.176 108 T CB 0.012 68.863 68.868 -0.028 0.000 0.973 108 T HN 0.797 nan 8.240 nan 0.000 0.519 109 G N 3.441 112.263 108.800 0.036 0.000 2.194 109 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.236 109 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.236 109 G C -0.127 174.841 174.900 0.114 0.000 0.987 109 G CA -0.328 44.778 45.100 0.011 0.000 0.635 109 G HN 0.672 nan 8.290 nan 0.000 0.520 110 D N 0.504 120.995 120.400 0.151 0.000 2.414 110 D HA 0.331 4.970 4.640 -0.001 0.000 0.242 110 D C 0.892 177.364 176.300 0.286 0.000 1.129 110 D CA -0.093 54.017 54.000 0.183 0.000 0.885 110 D CB 0.548 41.416 40.800 0.113 0.000 1.198 110 D HN 0.290 nan 8.370 nan 0.000 0.437 111 R N 2.303 122.954 120.500 0.251 0.000 2.316 111 R HA 0.151 4.491 4.340 -0.001 0.000 0.314 111 R C 0.966 177.281 176.300 0.026 0.000 1.069 111 R CA -0.002 56.136 56.100 0.062 0.000 0.959 111 R CB 0.169 30.485 30.300 0.027 0.000 0.987 111 R HN 0.567 nan 8.270 nan 0.000 0.446 112 I N 0.214 120.761 120.570 -0.039 0.000 4.244 112 I HA 0.447 4.617 4.170 -0.001 0.000 0.318 112 I C 0.287 176.378 176.117 -0.043 0.000 1.282 112 I CA -0.144 61.161 61.300 0.008 0.000 1.276 112 I CB 0.738 38.757 38.000 0.033 0.000 1.183 112 I HN 0.461 nan 8.210 nan 0.000 0.431 113 A N 1.446 124.205 122.820 -0.101 0.000 2.493 113 A HA 0.692 5.012 4.320 -0.001 0.000 0.300 113 A C -1.693 175.811 177.584 -0.132 0.000 1.152 113 A CA -0.629 51.349 52.037 -0.099 0.000 0.643 113 A CB 0.933 19.884 19.000 -0.082 0.000 1.316 113 A HN 0.374 nan 8.150 nan 0.000 0.469 114 Q N -0.334 119.403 119.800 -0.105 0.000 2.413 114 Q HA 0.799 5.138 4.340 -0.001 0.000 0.276 114 Q C -1.700 174.244 176.000 -0.093 0.000 1.099 114 Q CA -0.823 54.921 55.803 -0.099 0.000 0.814 114 Q CB 2.137 30.826 28.738 -0.081 0.000 1.379 114 Q HN 0.790 nan 8.270 nan 0.000 0.436 115 L N 2.575 123.748 121.223 -0.084 0.000 2.305 115 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 115 L C -1.495 175.271 176.870 -0.174 0.000 1.013 115 L CA -0.539 54.197 54.840 -0.174 0.000 0.819 115 L CB 1.344 43.251 42.059 -0.253 0.000 1.227 115 L HN 0.707 nan 8.230 nan 0.000 0.417 116 I N 5.365 125.796 120.570 -0.232 0.000 2.339 116 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 116 I C -0.967 174.970 176.117 -0.300 0.000 0.994 116 I CA -0.648 60.556 61.300 -0.160 0.000 1.191 116 I CB 0.963 38.896 38.000 -0.112 0.000 1.343 116 I HN 0.496 nan 8.210 nan 0.000 0.458 117 Y N 5.475 125.743 120.300 -0.054 0.000 2.613 117 Y HA 0.175 4.725 4.550 -0.001 0.000 0.354 117 Y C 0.426 176.259 175.900 -0.112 0.000 1.063 117 Y CA -0.221 57.823 58.100 -0.094 0.000 1.384 117 Y CB -0.013 38.419 38.460 -0.047 0.000 1.199 117 Y HN 0.451 nan 8.280 nan 0.000 0.517 118 Q N 4.165 123.873 119.800 -0.153 0.000 2.303 118 Q HA 0.333 4.672 4.340 -0.001 0.000 0.257 118 Q C -0.224 175.766 176.000 -0.015 0.000 0.941 118 Q CA -0.708 55.002 55.803 -0.154 0.000 0.931 118 Q CB 1.360 29.862 28.738 -0.395 0.000 1.215 118 Q HN 0.591 nan 8.270 nan 0.000 0.437 119 R N 3.017 123.542 120.500 0.041 0.000 2.449 119 R HA 0.257 4.596 4.340 -0.001 0.000 0.296 119 R C 0.388 176.745 176.300 0.096 0.000 1.047 119 R CA 0.307 56.451 56.100 0.073 0.000 1.018 119 R CB -0.083 30.241 30.300 0.041 0.000 0.962 119 R HN 0.597 nan 8.270 nan 0.000 0.428 120 I N -1.268 119.367 120.570 0.108 0.000 3.445 120 I HA 0.590 4.759 4.170 -0.001 0.000 0.303 120 I C -1.281 174.863 176.117 0.044 0.000 1.129 120 I CA -1.322 60.034 61.300 0.094 0.000 0.989 120 I CB 1.818 39.898 38.000 0.133 0.000 1.314 120 I HN 0.349 nan 8.210 nan 0.000 0.488 121 Y N 1.137 121.338 120.300 -0.165 0.000 2.492 121 Y HA 0.550 5.100 4.550 -0.001 0.000 0.346 121 Y C -1.900 173.933 175.900 -0.112 0.000 0.997 121 Y CA -1.807 56.216 58.100 -0.129 0.000 1.025 121 Y CB 1.867 40.315 38.460 -0.020 0.000 1.263 121 Y HN 0.411 nan 8.280 nan 0.000 0.454 122 Y N 6.150 126.414 120.300 -0.059 0.000 2.902 122 Y HA 0.416 4.965 4.550 -0.001 0.000 0.353 122 Y C -2.110 173.504 175.900 -0.476 0.000 1.116 122 Y CA -3.111 54.869 58.100 -0.200 0.000 1.222 122 Y CB -0.504 37.928 38.460 -0.048 0.000 1.302 122 Y HN 0.368 nan 8.280 nan 0.000 0.590 123 P HA 0.178 nan 4.420 nan 0.000 0.276 123 P C -0.197 176.989 177.300 -0.191 0.000 1.244 123 P CA -0.534 62.221 63.100 -0.576 0.000 0.801 123 P CB 1.577 32.945 31.700 -0.552 0.000 1.006 124 E N 0.136 120.274 120.200 -0.103 0.000 2.373 124 E HA 0.303 4.652 4.350 -0.001 0.000 0.263 124 E C -0.487 176.092 176.600 -0.034 0.000 1.073 124 E CA -0.472 55.902 56.400 -0.044 0.000 0.894 124 E CB 0.438 30.131 29.700 -0.012 0.000 1.008 124 E HN 0.335 nan 8.360 nan 0.000 0.420 125 L N 2.569 123.778 121.223 -0.024 0.000 2.331 125 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 125 L C -0.195 176.672 176.870 -0.006 0.000 1.022 125 L CA -0.389 54.443 54.840 -0.014 0.000 0.812 125 L CB 1.565 43.614 42.059 -0.016 0.000 1.257 125 L HN 0.572 nan 8.230 nan 0.000 0.435 126 E N 2.696 122.896 120.200 -0.001 0.000 2.281 126 E HA 0.138 4.487 4.350 -0.001 0.000 0.266 126 E C -1.204 175.398 176.600 0.002 0.000 0.893 126 E CA -0.510 55.891 56.400 0.002 0.000 0.798 126 E CB 1.797 31.500 29.700 0.006 0.000 1.245 126 E HN 0.571 nan 8.360 nan 0.000 0.410 127 E N 3.105 123.305 120.200 0.000 0.000 2.384 127 E HA 0.209 4.558 4.350 -0.001 0.000 0.266 127 E C -0.293 176.309 176.600 0.003 0.000 1.012 127 E CA -0.221 56.180 56.400 0.001 0.000 0.901 127 E CB 0.861 30.560 29.700 -0.001 0.000 0.967 127 E HN 0.357 nan 8.360 nan 0.000 0.435 128 V N 0.987 120.903 119.914 0.003 0.000 3.156 128 V HA 0.280 4.399 4.120 -0.001 0.000 0.311 128 V C 0.501 176.597 176.094 0.003 0.000 1.208 128 V CA -0.707 61.595 62.300 0.004 0.000 1.063 128 V CB 1.707 33.534 31.823 0.006 0.000 1.098 128 V HN 0.767 nan 8.190 nan 0.000 0.452 129 Q N 0.549 120.351 119.800 0.003 0.000 2.339 129 Q HA 0.299 4.639 4.340 -0.001 0.000 0.205 129 Q C 0.570 176.572 176.000 0.003 0.000 0.925 129 Q CA 0.980 56.785 55.803 0.003 0.000 0.898 129 Q CB 0.825 29.565 28.738 0.002 0.000 1.013 129 Q HN 1.005 nan 8.270 nan 0.000 0.504 130 S N -1.150 114.553 115.700 0.004 0.000 2.570 130 S HA 0.589 5.058 4.470 -0.001 0.000 0.270 130 S C -0.770 173.834 174.600 0.006 0.000 1.149 130 S CA -1.003 57.200 58.200 0.005 0.000 0.837 130 S CB 1.185 64.387 63.200 0.004 0.000 1.124 130 S HN 0.088 nan 8.310 nan 0.000 0.465 131 L N 0.000 121.227 121.223 0.006 0.000 2.949 131 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 131 L CA 0.000 54.845 54.840 0.008 0.000 0.813 131 L CB 0.000 42.064 42.059 0.009 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502