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 1vow_1_N DATA FIRST_RESID 8 DATA SEQUENCE TKFRKQFRGR MTGDAKGGDY VAFGDYGLIA MEPAWIKSNQ IEACRIVMSR DATA SEQUENCE HFRRGGKIYI RIFPDKPVTK KPAETRMGKG KGAVEYWVSV VKPGRVMFEV DATA SEQUENCE AGVTEEQAKE AFRLAGHKLP IQTK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.817 174.700 0.195 0.000 1.109 8 T CA 0.000 62.172 62.100 0.120 0.000 1.349 8 T CB 0.000 68.891 68.868 0.038 0.000 0.612 9 K N 0.044 120.630 120.400 0.310 0.000 2.550 9 K HA 0.678 4.998 4.320 0.000 0.000 0.225 9 K C -0.190 176.789 176.600 0.632 0.000 1.361 9 K CA -0.139 56.470 56.287 0.537 0.000 0.801 9 K CB 0.241 32.948 32.500 0.346 0.000 1.698 9 K HN 0.175 nan 8.250 nan 0.000 0.411 10 F N 0.840 120.935 119.950 0.241 0.000 2.544 10 F HA 0.423 4.950 4.527 0.000 0.000 0.378 10 F C 0.902 176.786 175.800 0.141 0.000 1.112 10 F CA -0.933 57.162 58.000 0.158 0.000 1.115 10 F CB 1.121 40.199 39.000 0.129 0.000 1.436 10 F HN -0.166 nan 8.300 nan 0.000 0.496 11 R N -0.076 120.598 120.500 0.289 0.000 2.517 11 R HA 0.261 4.601 4.340 0.000 0.000 0.265 11 R C 0.524 176.936 176.300 0.188 0.000 0.921 11 R CA 0.142 56.354 56.100 0.186 0.000 1.054 11 R CB 0.844 31.202 30.300 0.097 0.000 1.340 11 R HN 0.440 nan 8.270 nan 0.000 0.551 12 K N 0.206 120.756 120.400 0.250 0.000 2.860 12 K HA 0.036 4.356 4.320 0.000 0.000 0.302 12 K C -0.610 176.200 176.600 0.351 0.000 2.811 12 K CA 0.086 56.517 56.287 0.239 0.000 1.485 12 K CB -0.098 32.491 32.500 0.149 0.000 3.188 12 K HN -0.106 nan 8.250 nan 0.000 0.463 13 Q N 1.034 120.989 119.800 0.259 0.000 2.372 13 Q HA -0.174 4.166 4.340 0.000 0.000 0.333 13 Q C -0.574 175.707 176.000 0.467 0.000 1.285 13 Q CA 1.272 57.257 55.803 0.303 0.000 0.983 13 Q CB -1.933 26.891 28.738 0.145 0.000 1.229 13 Q HN 0.413 nan 8.270 nan 0.000 0.442 14 F N -2.138 117.919 119.950 0.177 0.000 1.949 14 F HA -0.367 4.160 4.527 0.000 0.000 0.374 14 F C 0.385 176.246 175.800 0.101 0.000 1.080 14 F CA 0.576 58.650 58.000 0.123 0.000 1.203 14 F CB 0.463 39.520 39.000 0.094 0.000 1.952 14 F HN 0.295 nan 8.300 nan 0.000 0.717 15 R N 2.819 122.899 120.500 -0.701 0.000 2.652 15 R HA 0.769 5.109 4.340 0.000 0.000 0.272 15 R C 0.830 176.563 176.300 -0.945 0.000 1.162 15 R CA 0.098 55.791 56.100 -0.677 0.000 1.199 15 R CB 0.539 30.562 30.300 -0.463 0.000 1.166 15 R HN 0.954 nan 8.270 nan 0.000 0.597 16 G N -1.019 107.473 108.800 -0.514 0.000 2.553 16 G HA2 0.233 4.193 3.960 0.000 0.000 0.106 16 G HA3 0.233 4.193 3.960 0.000 0.000 0.106 16 G C -1.337 173.439 174.900 -0.206 0.000 1.126 16 G CA -0.376 44.517 45.100 -0.346 0.000 1.075 16 G HN 0.617 nan 8.290 nan 0.000 0.472 17 R N -1.108 119.305 120.500 -0.145 0.000 1.430 17 R HA 0.003 4.343 4.340 0.000 0.000 0.469 17 R C -0.283 175.965 176.300 -0.085 0.000 1.339 17 R CA 1.345 57.379 56.100 -0.112 0.000 1.404 17 R CB -0.791 29.422 30.300 -0.145 0.000 3.597 17 R HN 0.923 nan 8.270 nan 0.000 0.523 18 M N 0.595 120.158 119.600 -0.061 0.000 2.803 18 M HA 0.537 5.017 4.480 0.000 0.000 0.283 18 M C 0.625 176.899 176.300 -0.044 0.000 1.149 18 M CA 0.339 55.610 55.300 -0.049 0.000 0.852 18 M CB 0.753 33.334 32.600 -0.033 0.000 1.731 18 M HN 0.918 nan 8.290 nan 0.000 0.483 19 T N -1.806 112.727 114.554 -0.035 0.000 2.762 19 T HA 0.901 5.251 4.350 0.000 0.000 0.272 19 T C -0.044 174.645 174.700 -0.019 0.000 0.982 19 T CA -0.233 61.849 62.100 -0.029 0.000 1.013 19 T CB 1.836 70.681 68.868 -0.038 0.000 1.309 19 T HN 1.214 nan 8.240 nan 0.000 0.572 20 G N 0.620 109.411 108.800 -0.015 0.000 2.634 20 G HA2 0.376 4.336 3.960 0.000 0.000 0.568 20 G HA3 0.376 4.336 3.960 0.000 0.000 0.568 20 G C -2.035 172.859 174.900 -0.009 0.000 1.495 20 G CA -0.900 44.193 45.100 -0.012 0.000 0.903 20 G HN 0.819 nan 8.290 nan 0.000 0.646 21 D N 0.166 120.557 120.400 -0.015 0.000 2.350 21 D HA 0.938 5.578 4.640 0.000 0.000 0.238 21 D C 0.852 177.138 176.300 -0.023 0.000 0.989 21 D CA 0.685 54.671 54.000 -0.023 0.000 0.921 21 D CB 2.037 42.813 40.800 -0.041 0.000 1.297 21 D HN 1.274 nan 8.370 nan 0.000 0.490 22 A N 0.660 123.464 122.820 -0.027 0.000 2.532 22 A HA 0.276 4.596 4.320 0.000 0.000 0.140 22 A C -0.047 177.524 177.584 -0.021 0.000 1.501 22 A CA -0.052 51.973 52.037 -0.020 0.000 2.471 22 A CB 0.318 19.311 19.000 -0.012 0.000 2.540 22 A HN 0.404 nan 8.150 nan 0.000 1.089 23 K N -2.194 118.198 120.400 -0.012 0.000 3.399 23 K HA 0.573 4.893 4.320 0.000 0.000 0.266 23 K C 0.690 177.292 176.600 0.002 0.000 1.604 23 K CA 0.194 56.477 56.287 -0.006 0.000 1.249 23 K CB 1.094 33.593 32.500 -0.002 0.000 2.455 23 K HN 1.466 nan 8.250 nan 0.000 0.543 24 G N -0.318 108.488 108.800 0.009 0.000 2.439 24 G HA2 0.357 4.317 3.960 0.000 0.000 0.186 24 G HA3 0.357 4.317 3.960 0.000 0.000 0.186 24 G C -1.443 173.471 174.900 0.024 0.000 1.260 24 G CA -0.283 44.827 45.100 0.017 0.000 1.020 24 G HN 0.629 nan 8.290 nan 0.000 0.470 25 G N -0.630 108.191 108.800 0.036 0.000 1.985 25 G HA2 0.537 4.497 3.960 0.000 0.000 0.303 25 G HA3 0.537 4.497 3.960 0.000 0.000 0.303 25 G C -1.341 173.591 174.900 0.052 0.000 1.730 25 G CA 0.703 45.828 45.100 0.041 0.000 1.057 25 G HN 0.875 nan 8.290 nan 0.000 0.515 26 D N 0.488 120.937 120.400 0.083 0.000 4.559 26 D HA 0.016 4.656 4.640 0.000 0.000 0.212 26 D C -1.189 175.174 176.300 0.103 0.000 1.399 26 D CA -0.292 53.752 54.000 0.074 0.000 0.822 26 D CB -0.272 40.565 40.800 0.061 0.000 1.402 26 D HN 0.378 nan 8.370 nan 0.000 0.901 27 Y N 0.549 120.840 120.300 -0.014 0.000 2.342 27 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 27 Y C -0.753 175.049 175.900 -0.164 0.000 1.067 27 Y CA -0.313 57.766 58.100 -0.034 0.000 1.128 27 Y CB 1.176 39.630 38.460 -0.010 0.000 1.200 27 Y HN -0.172 nan 8.280 nan 0.000 0.464 28 V N 4.572 124.155 119.914 -0.553 0.000 2.888 28 V HA 0.574 4.694 4.120 0.000 0.000 0.309 28 V C -0.602 174.851 176.094 -1.070 0.000 1.114 28 V CA -1.179 60.783 62.300 -0.563 0.000 0.940 28 V CB 1.695 33.251 31.823 -0.445 0.000 1.021 28 V HN 0.983 nan 8.190 nan 0.000 0.426 29 A N 4.386 126.911 122.820 -0.492 0.000 2.496 29 A HA 0.493 4.813 4.320 0.000 0.000 0.278 29 A C -0.265 177.048 177.584 -0.452 0.000 1.137 29 A CA 0.295 52.111 52.037 -0.368 0.000 0.805 29 A CB -0.728 18.202 19.000 -0.117 0.000 1.077 29 A HN 0.552 nan 8.150 nan 0.000 0.513 30 F N 1.581 121.495 119.950 -0.060 0.000 2.406 30 F HA 0.436 4.963 4.527 0.000 0.000 0.327 30 F C 1.668 177.462 175.800 -0.009 0.000 1.153 30 F CA 0.487 58.455 58.000 -0.053 0.000 1.218 30 F CB 0.783 39.743 39.000 -0.066 0.000 1.215 30 F HN 0.526 nan 8.300 nan 0.000 0.570 31 G N -0.130 108.778 108.800 0.180 0.000 2.603 31 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 31 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 31 G C 0.227 175.213 174.900 0.143 0.000 1.140 31 G CA 0.563 45.733 45.100 0.117 0.000 0.800 31 G HN 0.663 nan 8.290 nan 0.000 0.533 32 D N -2.162 118.352 120.400 0.190 0.000 3.074 32 D HA 0.220 4.860 4.640 0.000 0.000 0.227 32 D C -0.700 175.762 176.300 0.271 0.000 1.553 32 D CA -0.127 53.994 54.000 0.202 0.000 1.347 32 D CB 0.417 41.338 40.800 0.202 0.000 1.021 32 D HN 0.023 nan 8.370 nan 0.000 0.260 33 Y N 1.436 121.785 120.300 0.082 0.000 2.609 33 Y HA 0.535 5.085 4.550 0.000 0.000 0.350 33 Y C 0.482 176.329 175.900 -0.089 0.000 1.050 33 Y CA -0.896 57.222 58.100 0.031 0.000 1.290 33 Y CB 0.727 39.227 38.460 0.068 0.000 1.094 33 Y HN 0.170 nan 8.280 nan 0.000 0.583 34 G N 2.718 111.292 108.800 -0.377 0.000 2.443 34 G HA2 0.307 4.267 3.960 0.000 0.000 0.286 34 G HA3 0.307 4.267 3.960 0.000 0.000 0.286 34 G C -1.159 173.302 174.900 -0.731 0.000 1.393 34 G CA -0.182 44.289 45.100 -1.049 0.000 1.080 34 G HN 0.682 nan 8.290 nan 0.000 0.566 35 L N -0.601 120.113 121.223 -0.849 0.000 3.729 35 L HA 0.285 4.625 4.340 0.000 0.000 0.263 35 L C -1.360 175.327 176.870 -0.305 0.000 0.992 35 L CA -0.896 53.705 54.840 -0.399 0.000 1.118 35 L CB 1.376 43.305 42.059 -0.217 0.000 1.885 35 L HN 0.663 nan 8.230 nan 0.000 0.531 36 I N 1.446 121.941 120.570 -0.126 0.000 2.828 36 I HA 0.664 4.834 4.170 0.000 0.000 0.302 36 I C 0.614 176.750 176.117 0.033 0.000 1.101 36 I CA -0.178 61.123 61.300 0.002 0.000 1.031 36 I CB 1.391 39.482 38.000 0.151 0.000 1.231 36 I HN 0.681 nan 8.210 nan 0.000 0.427 37 A N 5.579 128.427 122.820 0.048 0.000 1.835 37 A HA 0.058 4.378 4.320 0.000 0.000 0.215 37 A C 1.271 178.895 177.584 0.065 0.000 1.199 37 A CA 2.018 54.082 52.037 0.044 0.000 0.615 37 A CB -0.321 18.688 19.000 0.015 0.000 0.838 37 A HN 1.205 nan 8.150 nan 0.000 0.444 38 M N -1.249 118.390 119.600 0.066 0.000 4.023 38 M HA -0.109 4.371 4.480 0.000 0.000 0.157 38 M C -0.648 175.677 176.300 0.041 0.000 1.528 38 M CA 0.734 56.075 55.300 0.068 0.000 1.090 38 M CB -1.997 30.657 32.600 0.089 0.000 1.344 38 M HN 0.818 nan 8.290 nan 0.000 0.221 39 E N 2.496 122.697 120.200 0.003 0.000 9.216 39 E HA -0.108 4.242 4.350 0.000 0.000 0.459 39 E C -2.577 173.954 176.600 -0.114 0.000 1.406 39 E CA 1.302 57.668 56.400 -0.057 0.000 2.442 39 E CB -0.513 29.135 29.700 -0.087 0.000 1.033 39 E HN 0.579 nan 8.360 nan 0.000 0.376 40 P HA 0.267 nan 4.420 nan 0.000 0.238 40 P C -0.522 176.587 177.300 -0.319 0.000 1.794 40 P CA 0.478 63.477 63.100 -0.168 0.000 1.088 40 P CB 0.291 31.945 31.700 -0.078 0.000 1.923 41 A N 3.396 125.961 122.820 -0.426 0.000 2.311 41 A HA 0.291 4.611 4.320 0.000 0.000 0.269 41 A C -0.441 176.790 177.584 -0.588 0.000 1.514 41 A CA -0.170 51.417 52.037 -0.750 0.000 0.827 41 A CB -0.340 18.385 19.000 -0.458 0.000 1.358 41 A HN 0.476 nan 8.150 nan 0.000 0.549 42 W N -1.371 119.870 121.300 -0.098 0.000 2.329 42 W HA 0.667 5.327 4.660 0.000 0.000 0.312 42 W C -1.107 175.219 176.519 -0.322 0.000 1.054 42 W CA -0.626 56.654 57.345 -0.108 0.000 1.245 42 W CB 0.559 30.168 29.460 0.247 0.000 1.255 42 W HN 0.081 nan 8.180 nan 0.000 0.436 43 I N 3.678 123.877 120.570 -0.618 0.000 2.529 43 I HA 0.087 4.257 4.170 0.000 0.000 0.284 43 I C 0.621 176.421 176.117 -0.529 0.000 1.088 43 I CA -1.326 59.715 61.300 -0.431 0.000 1.062 43 I CB 2.109 39.846 38.000 -0.437 0.000 1.218 43 I HN 0.664 nan 8.210 nan 0.000 0.442 44 K N 3.160 123.556 120.400 -0.007 0.000 2.668 44 K HA -0.006 4.314 4.320 0.000 0.000 0.204 44 K C 1.313 178.032 176.600 0.198 0.000 1.016 44 K CA 0.747 57.199 56.287 0.275 0.000 1.131 44 K CB 0.303 32.974 32.500 0.285 0.000 0.891 44 K HN 0.788 nan 8.250 nan 0.000 0.499 45 S N 0.556 116.263 115.700 0.012 0.000 2.260 45 S HA -0.333 4.137 4.470 0.000 0.000 0.243 45 S C 0.662 175.282 174.600 0.034 0.000 1.065 45 S CA 1.907 60.138 58.200 0.052 0.000 2.199 45 S CB -1.561 61.770 63.200 0.217 0.000 1.307 45 S HN 0.710 nan 8.310 nan 0.000 0.497 46 N N 1.647 120.388 118.700 0.068 0.000 2.482 46 N HA 0.254 4.994 4.740 0.000 0.000 0.220 46 N C 1.025 176.548 175.510 0.022 0.000 1.255 46 N CA 0.519 53.588 53.050 0.032 0.000 0.850 46 N CB 0.090 38.597 38.487 0.035 0.000 1.127 46 N HN 0.477 nan 8.380 nan 0.000 0.475 47 Q N -0.787 119.017 119.800 0.006 0.000 2.445 47 Q HA 0.197 4.537 4.340 0.000 0.000 0.257 47 Q C 0.819 176.796 176.000 -0.038 0.000 0.806 47 Q CA 0.144 55.942 55.803 -0.009 0.000 0.987 47 Q CB 0.247 28.983 28.738 -0.002 0.000 1.248 47 Q HN 0.408 nan 8.270 nan 0.000 0.542 48 I N 1.725 122.259 120.570 -0.059 0.000 3.684 48 I HA -0.048 4.122 4.170 0.000 0.000 0.304 48 I C 1.229 177.307 176.117 -0.065 0.000 1.278 48 I CA 0.832 62.084 61.300 -0.079 0.000 1.272 48 I CB 0.353 38.282 38.000 -0.118 0.000 1.029 48 I HN 0.003 nan 8.210 nan 0.000 0.458 49 E N 1.033 121.206 120.200 -0.045 0.000 2.444 49 E HA 0.385 4.735 4.350 0.000 0.000 0.191 49 E C 0.233 176.814 176.600 -0.032 0.000 1.041 49 E CA 0.271 56.650 56.400 -0.037 0.000 0.883 49 E CB 0.069 29.755 29.700 -0.023 0.000 1.024 49 E HN 0.281 nan 8.360 nan 0.000 0.470 50 A N -0.677 122.122 122.820 -0.035 0.000 3.426 50 A HA 0.257 4.577 4.320 0.000 0.000 0.222 50 A C 0.376 177.938 177.584 -0.036 0.000 1.090 50 A CA -0.143 51.876 52.037 -0.031 0.000 1.026 50 A CB -0.619 18.368 19.000 -0.022 0.000 1.342 50 A HN 0.281 nan 8.150 nan 0.000 0.695 51 C N -0.626 118.645 119.300 -0.048 0.000 2.683 51 C HA 0.356 4.816 4.460 0.000 0.000 0.491 51 C C 2.066 177.015 174.990 -0.069 0.000 1.342 51 C CA 1.187 60.173 59.018 -0.053 0.000 2.476 51 C CB -0.123 27.579 27.740 -0.064 0.000 3.150 51 C HN 0.782 nan 8.230 nan 0.000 0.551 52 R N 1.847 122.299 120.500 -0.081 0.000 2.090 52 R HA 0.224 4.564 4.340 0.000 0.000 0.219 52 R C 2.102 178.340 176.300 -0.104 0.000 1.100 52 R CA 2.093 58.124 56.100 -0.115 0.000 0.991 52 R CB -0.651 29.580 30.300 -0.114 0.000 0.893 52 R HN 0.725 nan 8.270 nan 0.000 0.443 53 I N -0.370 120.162 120.570 -0.062 0.000 2.335 53 I HA -0.162 4.008 4.170 0.000 0.000 0.251 53 I C 1.762 177.860 176.117 -0.033 0.000 1.129 53 I CA 1.484 62.762 61.300 -0.036 0.000 1.402 53 I CB -0.695 37.291 38.000 -0.023 0.000 1.069 53 I HN 0.029 nan 8.210 nan 0.000 0.424 54 V N -2.322 117.570 119.914 -0.038 0.000 3.041 54 V HA 0.034 4.154 4.120 0.000 0.000 0.260 54 V C 1.923 178.005 176.094 -0.020 0.000 1.105 54 V CA 0.991 63.276 62.300 -0.026 0.000 1.125 54 V CB -0.449 31.363 31.823 -0.018 0.000 0.730 54 V HN 0.341 nan 8.190 nan 0.000 0.479 55 M N 0.861 120.428 119.600 -0.056 0.000 2.453 55 M HA 0.353 4.833 4.480 0.000 0.000 0.239 55 M C 0.873 177.075 176.300 -0.163 0.000 1.151 55 M CA 0.185 55.434 55.300 -0.085 0.000 0.989 55 M CB -0.095 32.420 32.600 -0.141 0.000 1.548 55 M HN 0.380 nan 8.290 nan 0.000 0.479 56 S N -1.560 114.100 115.700 -0.066 0.000 2.941 56 S HA 0.212 4.682 4.470 0.000 0.000 0.248 56 S C 1.223 175.943 174.600 0.200 0.000 0.962 56 S CA -0.457 57.792 58.200 0.083 0.000 1.092 56 S CB 0.415 63.605 63.200 -0.017 0.000 1.113 56 S HN 0.283 nan 8.310 nan 0.000 0.512 57 R N 3.154 123.704 120.500 0.083 0.000 2.094 57 R HA -0.102 4.238 4.340 0.000 0.000 0.239 57 R C 0.857 177.121 176.300 -0.060 0.000 1.137 57 R CA 2.389 58.422 56.100 -0.112 0.000 0.943 57 R CB -0.259 29.854 30.300 -0.312 0.000 0.850 57 R HN 0.762 nan 8.270 nan 0.000 0.433 58 H N -3.973 115.208 119.070 0.184 0.000 4.046 58 H HA 0.076 4.632 4.556 0.000 0.000 0.218 58 H C 0.098 175.479 175.328 0.088 0.000 1.143 58 H CA 0.058 56.168 56.048 0.104 0.000 1.298 58 H CB -1.166 28.619 29.762 0.037 0.000 3.003 58 H HN 0.204 nan 8.280 nan 0.000 0.527 59 F N 0.780 120.842 119.950 0.187 0.000 2.171 59 F HA 0.297 4.824 4.527 0.000 0.000 0.300 59 F C 0.633 176.478 175.800 0.075 0.000 1.090 59 F CA 0.742 58.817 58.000 0.125 0.000 1.293 59 F CB 0.027 39.088 39.000 0.103 0.000 1.013 59 F HN 0.143 nan 8.300 nan 0.000 0.486 60 R N -0.837 118.970 120.500 -1.155 0.000 2.829 60 R HA 0.212 4.552 4.340 0.000 0.000 0.283 60 R C 0.704 176.553 176.300 -0.752 0.000 1.013 60 R CA -0.707 54.865 56.100 -0.881 0.000 0.848 60 R CB 0.868 30.697 30.300 -0.786 0.000 1.291 60 R HN -0.071 nan 8.270 nan 0.000 0.496 61 R N -0.067 120.203 120.500 -0.383 0.000 2.081 61 R HA 0.095 4.435 4.340 0.000 0.000 0.235 61 R C 1.138 177.320 176.300 -0.196 0.000 1.131 61 R CA 2.055 58.026 56.100 -0.215 0.000 0.960 61 R CB -0.323 29.900 30.300 -0.128 0.000 0.856 61 R HN 0.621 nan 8.270 nan 0.000 0.436 62 G N -2.974 105.694 108.800 -0.219 0.000 3.211 62 G HA2 0.576 4.536 3.960 0.000 0.000 0.262 62 G HA3 0.576 4.536 3.960 0.000 0.000 0.262 62 G C -0.909 173.966 174.900 -0.042 0.000 1.352 62 G CA -0.481 44.573 45.100 -0.076 0.000 1.004 62 G HN 0.414 nan 8.290 nan 0.000 0.559 63 G N -0.432 108.452 108.800 0.141 0.000 3.088 63 G HA2 0.403 4.363 3.960 0.000 0.000 0.620 63 G HA3 0.403 4.363 3.960 0.000 0.000 0.620 63 G C -1.346 173.697 174.900 0.238 0.000 1.375 63 G CA -0.820 44.455 45.100 0.291 0.000 1.016 63 G HN 0.557 nan 8.290 nan 0.000 0.590 64 K N 2.071 122.509 120.400 0.062 0.000 2.482 64 K HA 0.753 5.073 4.320 0.000 0.000 0.251 64 K C 0.608 177.104 176.600 -0.173 0.000 0.936 64 K CA -0.660 55.575 56.287 -0.088 0.000 0.791 64 K CB 2.626 35.054 32.500 -0.120 0.000 1.213 64 K HN 0.897 nan 8.250 nan 0.000 0.428 65 I N -2.346 118.056 120.570 -0.279 0.000 3.971 65 I HA 0.640 4.810 4.170 0.000 0.000 0.253 65 I C -1.030 174.794 176.117 -0.489 0.000 1.103 65 I CA -1.138 60.011 61.300 -0.251 0.000 1.343 65 I CB 1.151 39.056 38.000 -0.159 0.000 1.364 65 I HN 0.323 nan 8.210 nan 0.000 0.444 66 Y N 0.425 120.687 120.300 -0.062 0.000 2.524 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 66 Y C -0.574 175.303 175.900 -0.038 0.000 1.005 66 Y CA -0.626 57.456 58.100 -0.031 0.000 1.025 66 Y CB 2.120 40.583 38.460 0.005 0.000 1.275 66 Y HN 0.457 nan 8.280 nan 0.000 0.460 67 I N 0.968 121.625 120.570 0.144 0.000 3.206 67 I HA 0.586 4.756 4.170 0.000 0.000 0.313 67 I C -0.486 175.699 176.117 0.115 0.000 1.103 67 I CA -1.204 60.143 61.300 0.079 0.000 0.985 67 I CB 2.091 40.106 38.000 0.025 0.000 1.240 67 I HN 0.733 nan 8.210 nan 0.000 0.464 68 R N 4.775 125.329 120.500 0.090 0.000 2.637 68 R HA 0.417 4.757 4.340 0.000 0.000 0.446 68 R C -0.923 175.428 176.300 0.085 0.000 1.024 68 R CA -0.109 56.045 56.100 0.090 0.000 1.080 68 R CB 0.340 30.694 30.300 0.090 0.000 1.421 68 R HN 0.528 nan 8.270 nan 0.000 0.593 69 I N -4.126 116.502 120.570 0.097 0.000 3.279 69 I HA 0.733 4.903 4.170 0.000 0.000 0.315 69 I C -1.424 174.814 176.117 0.203 0.000 1.187 69 I CA -1.434 59.932 61.300 0.109 0.000 0.953 69 I CB 2.286 40.312 38.000 0.045 0.000 1.279 69 I HN -0.116 nan 8.210 nan 0.000 0.465 70 F N 1.998 121.949 119.950 0.002 0.000 2.654 70 F HA 0.529 5.056 4.527 0.000 0.000 0.314 70 F C -2.709 173.092 175.800 0.001 0.000 1.116 70 F CA -1.358 56.649 58.000 0.011 0.000 1.017 70 F CB 2.103 41.122 39.000 0.031 0.000 1.285 70 F HN 0.338 nan 8.300 nan 0.000 0.448 71 P HA 0.035 nan 4.420 nan 0.000 0.256 71 P C -0.697 176.572 177.300 -0.052 0.000 1.173 71 P CA 0.546 63.465 63.100 -0.302 0.000 0.768 71 P CB 1.037 32.487 31.700 -0.415 0.000 0.758 72 D N 3.554 123.928 120.400 -0.044 0.000 2.296 72 D HA -0.040 4.600 4.640 0.000 0.000 0.248 72 D C 0.780 176.956 176.300 -0.206 0.000 1.162 72 D CA 0.748 54.717 54.000 -0.052 0.000 0.956 72 D CB -0.437 40.345 40.800 -0.030 0.000 1.011 72 D HN 0.493 nan 8.370 nan 0.000 0.404 73 K N 0.294 120.570 120.400 -0.207 0.000 1.737 73 K HA -0.244 4.076 4.320 0.000 0.000 0.650 73 K C -2.734 173.554 176.600 -0.521 0.000 1.663 73 K CA 0.380 56.450 56.287 -0.362 0.000 1.222 73 K CB -2.292 29.862 32.500 -0.577 0.000 2.057 73 K HN 0.289 nan 8.250 nan 0.000 0.640 74 P HA -0.055 nan 4.420 nan 0.000 0.299 74 P C -0.461 176.745 177.300 -0.156 0.000 1.970 74 P CA 0.778 63.657 63.100 -0.368 0.000 1.766 74 P CB -0.132 31.409 31.700 -0.265 0.000 0.236 75 V N -1.835 118.047 119.914 -0.054 0.000 3.229 75 V HA 0.193 4.313 4.120 0.000 0.000 0.239 75 V C 0.141 176.204 176.094 -0.052 0.000 1.390 75 V CA 1.167 63.426 62.300 -0.068 0.000 1.231 75 V CB 0.163 31.935 31.823 -0.085 0.000 1.025 75 V HN 0.832 nan 8.190 nan 0.000 0.461 76 T N 1.901 116.445 114.554 -0.017 0.000 1.377 76 T HA -0.152 4.198 4.350 0.000 0.000 0.677 76 T C 0.461 175.145 174.700 -0.026 0.000 0.963 76 T CA 1.090 63.180 62.100 -0.017 0.000 3.590 76 T CB -0.412 68.438 68.868 -0.030 0.000 2.055 76 T HN 0.491 nan 8.240 nan 0.000 0.401 77 K N 2.286 122.675 120.400 -0.018 0.000 2.287 77 K HA 0.319 4.639 4.320 0.000 0.000 0.199 77 K C 0.354 176.942 176.600 -0.021 0.000 1.061 77 K CA 1.014 57.285 56.287 -0.026 0.000 0.976 77 K CB 0.282 32.767 32.500 -0.025 0.000 0.898 77 K HN 0.755 nan 8.250 nan 0.000 0.492 78 K N -0.190 120.202 120.400 -0.013 0.000 5.226 78 K HA -0.164 4.156 4.320 0.000 0.000 0.572 78 K C -2.410 174.183 176.600 -0.011 0.000 2.579 78 K CA 0.273 56.554 56.287 -0.010 0.000 2.030 78 K CB -1.401 31.093 32.500 -0.011 0.000 2.527 78 K HN 0.073 nan 8.250 nan 0.000 0.150 79 P HA 0.022 nan 4.420 nan 0.000 0.317 79 P C -0.327 176.966 177.300 -0.011 0.000 1.427 79 P CA 0.627 63.721 63.100 -0.009 0.000 0.820 79 P CB 0.255 31.951 31.700 -0.006 0.000 1.894 80 A N -1.839 120.975 122.820 -0.010 0.000 2.861 80 A HA 0.077 4.397 4.320 0.000 0.000 0.195 80 A C 1.139 178.718 177.584 -0.009 0.000 1.370 80 A CA -0.261 51.770 52.037 -0.011 0.000 1.377 80 A CB -0.752 18.241 19.000 -0.013 0.000 1.144 80 A HN 0.258 nan 8.150 nan 0.000 0.628 81 E N 0.386 120.582 120.200 -0.007 0.000 2.158 81 E HA -0.007 4.343 4.350 0.000 0.000 0.191 81 E C 0.215 176.811 176.600 -0.006 0.000 0.982 81 E CA 1.904 58.301 56.400 -0.006 0.000 0.823 81 E CB 0.358 30.056 29.700 -0.004 0.000 0.766 81 E HN 0.567 nan 8.360 nan 0.000 0.468 82 T N 0.254 114.804 114.554 -0.006 0.000 3.688 82 T HA 0.133 4.483 4.350 0.000 0.000 0.235 82 T C -1.324 173.373 174.700 -0.006 0.000 0.649 82 T CA -0.656 61.441 62.100 -0.006 0.000 1.302 82 T CB -0.522 68.343 68.868 -0.004 0.000 1.026 82 T HN 0.146 nan 8.240 nan 0.000 0.551 83 R N 3.074 123.570 120.500 -0.008 0.000 2.540 83 R HA 0.509 4.849 4.340 0.000 0.000 0.317 83 R C -0.154 176.141 176.300 -0.008 0.000 1.233 83 R CA 0.095 56.190 56.100 -0.009 0.000 1.003 83 R CB -0.516 29.777 30.300 -0.012 0.000 1.034 83 R HN 0.381 nan 8.270 nan 0.000 0.483 84 M N 2.125 121.722 119.600 -0.006 0.000 4.816 84 M HA 0.315 4.795 4.480 0.000 0.000 0.560 84 M C -0.461 175.837 176.300 -0.003 0.000 2.256 84 M CA -0.115 55.182 55.300 -0.005 0.000 0.410 84 M CB 2.106 34.704 32.600 -0.004 0.000 1.476 84 M HN 0.797 nan 8.290 nan 0.000 0.613 85 G N -0.329 108.469 108.800 -0.003 0.000 2.871 85 G HA2 0.565 4.525 3.960 0.000 0.000 0.282 85 G HA3 0.565 4.525 3.960 0.000 0.000 0.282 85 G C -0.303 174.596 174.900 -0.001 0.000 1.212 85 G CA -0.602 44.497 45.100 -0.001 0.000 0.812 85 G HN 0.235 nan 8.290 nan 0.000 0.547 86 K N -0.779 119.622 120.400 0.002 0.000 2.165 86 K HA 0.545 4.865 4.320 0.000 0.000 0.213 86 K C 1.035 177.634 176.600 -0.000 0.000 1.036 86 K CA 0.669 56.957 56.287 0.003 0.000 0.981 86 K CB -0.068 32.437 32.500 0.009 0.000 1.059 86 K HN 0.663 nan 8.250 nan 0.000 0.457 87 G N -0.891 107.911 108.800 0.003 0.000 2.731 87 G HA2 0.424 4.384 3.960 0.000 0.000 0.309 87 G HA3 0.424 4.384 3.960 0.000 0.000 0.309 87 G C -0.875 174.028 174.900 0.005 0.000 1.273 87 G CA -0.116 44.984 45.100 -0.000 0.000 0.798 87 G HN 0.148 nan 8.290 nan 0.000 0.509 88 K N -2.438 117.964 120.400 0.004 0.000 2.775 88 K HA 0.556 4.876 4.320 0.000 0.000 0.291 88 K C 0.132 176.739 176.600 0.012 0.000 2.450 88 K CA 0.914 57.207 56.287 0.010 0.000 1.301 88 K CB 0.293 32.797 32.500 0.006 0.000 2.963 88 K HN 1.480 nan 8.250 nan 0.000 0.554 89 G N -0.044 108.762 108.800 0.010 0.000 2.692 89 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 89 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 89 G C 0.167 175.081 174.900 0.023 0.000 1.423 89 G CA -0.029 45.080 45.100 0.015 0.000 0.843 89 G HN 0.533 nan 8.290 nan 0.000 0.486 90 A N 0.137 122.985 122.820 0.047 0.000 1.941 90 A HA 0.008 4.328 4.320 0.000 0.000 0.220 90 A C 2.152 179.796 177.584 0.100 0.000 1.407 90 A CA 3.117 55.215 52.037 0.101 0.000 0.766 90 A CB -1.239 17.918 19.000 0.260 0.000 0.838 90 A HN 2.278 nan 8.150 nan 0.000 0.482 91 V N -0.527 119.442 119.914 0.091 0.000 5.359 91 V HA -0.340 3.780 4.120 0.000 0.000 0.278 91 V C 0.524 176.647 176.094 0.049 0.000 0.622 91 V CA 2.560 64.874 62.300 0.022 0.000 0.649 91 V CB -1.784 30.039 31.823 0.000 0.000 0.408 91 V HN 0.865 nan 8.190 nan 0.000 0.918 92 E N -0.546 119.744 120.200 0.150 0.000 3.769 92 E HA 0.409 4.759 4.350 0.000 0.000 0.265 92 E C -0.675 176.122 176.600 0.328 0.000 1.260 92 E CA -0.074 56.421 56.400 0.159 0.000 1.835 92 E CB 0.505 30.255 29.700 0.082 0.000 1.819 92 E HN 0.421 nan 8.360 nan 0.000 0.824 93 Y N -1.494 118.840 120.300 0.058 0.000 2.533 93 Y HA -0.124 4.426 4.550 0.000 0.000 0.021 93 Y C -1.171 174.914 175.900 0.310 0.000 1.731 93 Y CA 0.218 58.385 58.100 0.113 0.000 1.401 93 Y CB -0.696 37.800 38.460 0.059 0.000 2.048 93 Y HN 0.324 nan 8.280 nan 0.000 0.258 94 W N 1.892 123.168 121.300 -0.041 0.000 3.248 94 W HA 0.572 5.232 4.660 0.000 0.000 0.311 94 W C 0.380 176.852 176.519 -0.079 0.000 1.258 94 W CA -0.473 56.850 57.345 -0.036 0.000 1.191 94 W CB 0.727 30.170 29.460 -0.029 0.000 1.389 94 W HN 0.421 nan 8.180 nan 0.000 0.561 95 V N 0.213 120.018 119.914 -0.181 0.000 2.391 95 V HA 0.264 4.384 4.120 0.000 0.000 0.237 95 V C 0.868 176.897 176.094 -0.108 0.000 1.046 95 V CA 1.061 63.264 62.300 -0.162 0.000 1.053 95 V CB -0.993 30.697 31.823 -0.221 0.000 0.704 95 V HN 1.037 nan 8.190 nan 0.000 0.475 96 S N -0.500 115.073 115.700 -0.211 0.000 3.278 96 S HA -0.014 4.456 4.470 0.000 0.000 0.857 96 S C -0.566 173.986 174.600 -0.079 0.000 1.108 96 S CA 0.471 58.605 58.200 -0.110 0.000 1.109 96 S CB -0.945 62.293 63.200 0.064 0.000 0.774 96 S HN 2.273 nan 8.310 nan 0.000 0.261 97 V N 2.423 122.289 119.914 -0.080 0.000 3.087 97 V HA 0.966 5.086 4.120 0.000 0.000 0.312 97 V C 0.649 176.728 176.094 -0.025 0.000 1.482 97 V CA 0.111 62.387 62.300 -0.040 0.000 1.015 97 V CB 0.891 32.689 31.823 -0.040 0.000 1.055 97 V HN 1.548 nan 8.190 nan 0.000 0.478 98 V N -0.644 119.273 119.914 0.005 0.000 4.822 98 V HA 0.594 4.714 4.120 0.000 0.000 0.163 98 V C -0.354 175.769 176.094 0.048 0.000 0.972 98 V CA 0.358 62.671 62.300 0.022 0.000 1.430 98 V CB 1.441 33.289 31.823 0.043 0.000 2.168 98 V HN 0.983 nan 8.190 nan 0.000 0.434 99 K N 2.325 122.787 120.400 0.103 0.000 3.320 99 K HA 0.430 4.750 4.320 0.000 0.000 0.194 99 K C -2.841 173.901 176.600 0.237 0.000 1.085 99 K CA -1.235 55.153 56.287 0.168 0.000 0.901 99 K CB 0.785 33.410 32.500 0.207 0.000 0.765 99 K HN 0.466 nan 8.250 nan 0.000 0.480 100 P HA 0.220 nan 4.420 nan 0.000 0.281 100 P C 0.278 177.632 177.300 0.090 0.000 1.264 100 P CA -0.069 63.100 63.100 0.115 0.000 0.824 100 P CB 1.241 32.989 31.700 0.080 0.000 1.092 101 G N 1.002 109.897 108.800 0.159 0.000 2.539 101 G HA2 0.359 4.319 3.960 0.000 0.000 0.258 101 G HA3 0.359 4.319 3.960 0.000 0.000 0.258 101 G C 0.707 175.633 174.900 0.043 0.000 1.202 101 G CA -0.502 44.677 45.100 0.133 0.000 0.851 101 G HN 0.657 nan 8.290 nan 0.000 0.556 102 R N 0.378 120.847 120.500 -0.051 0.000 2.495 102 R HA 0.144 4.484 4.340 0.000 0.000 0.299 102 R C -0.117 176.139 176.300 -0.073 0.000 0.902 102 R CA 0.175 56.254 56.100 -0.035 0.000 1.103 102 R CB -0.266 30.011 30.300 -0.038 0.000 1.750 102 R HN 0.441 nan 8.270 nan 0.000 0.480 103 V N 0.733 120.576 119.914 -0.117 0.000 4.491 103 V HA 0.291 4.411 4.120 0.000 0.000 0.164 103 V C -0.196 175.808 176.094 -0.150 0.000 1.146 103 V CA 0.367 62.568 62.300 -0.166 0.000 1.322 103 V CB -0.301 31.431 31.823 -0.151 0.000 1.741 103 V HN 0.113 nan 8.190 nan 0.000 0.542 104 M N 0.669 120.219 119.600 -0.084 0.000 3.948 104 M HA -0.149 4.331 4.480 0.000 0.000 0.158 104 M C -0.852 175.496 176.300 0.079 0.000 1.516 104 M CA 0.531 55.865 55.300 0.057 0.000 1.066 104 M CB -1.690 30.951 32.600 0.069 0.000 1.338 104 M HN 0.206 nan 8.290 nan 0.000 0.295 105 F N 1.140 121.143 119.950 0.089 0.000 2.485 105 F HA 0.356 4.883 4.527 0.000 0.000 0.327 105 F C 1.410 177.252 175.800 0.070 0.000 1.203 105 F CA 0.068 58.104 58.000 0.060 0.000 1.295 105 F CB 0.470 39.477 39.000 0.011 0.000 1.191 105 F HN 0.465 nan 8.300 nan 0.000 0.588 106 E N -0.499 119.847 120.200 0.243 0.000 2.789 106 E HA 0.178 4.528 4.350 0.000 0.000 0.217 106 E C 0.468 177.145 176.600 0.129 0.000 0.970 106 E CA 0.056 56.553 56.400 0.162 0.000 1.201 106 E CB 0.341 30.122 29.700 0.136 0.000 1.069 106 E HN 0.315 nan 8.360 nan 0.000 0.499 107 V N -0.187 119.815 119.914 0.148 0.000 2.865 107 V HA 0.636 4.756 4.120 0.000 0.000 0.163 107 V C 1.125 177.240 176.094 0.035 0.000 1.150 107 V CA 0.786 63.142 62.300 0.094 0.000 1.413 107 V CB 0.009 31.903 31.823 0.118 0.000 1.014 107 V HN 0.259 nan 8.190 nan 0.000 0.453 108 A N -1.158 121.657 122.820 -0.008 0.000 1.950 108 A HA 0.417 4.737 4.320 0.000 0.000 0.132 108 A C 1.745 179.267 177.584 -0.103 0.000 1.544 108 A CA 0.764 52.768 52.037 -0.056 0.000 2.723 108 A CB -0.902 18.081 19.000 -0.028 0.000 2.842 108 A HN 0.841 nan 8.150 nan 0.000 1.249 109 G N 0.147 108.904 108.800 -0.072 0.000 2.507 109 G HA2 -0.106 3.854 3.960 0.000 0.000 0.221 109 G HA3 -0.106 3.854 3.960 0.000 0.000 0.221 109 G C 1.536 176.370 174.900 -0.111 0.000 1.119 109 G CA 2.081 47.132 45.100 -0.081 0.000 0.751 109 G HN 1.205 nan 8.290 nan 0.000 0.574 110 V N 0.287 120.137 119.914 -0.106 0.000 2.427 110 V HA -0.098 4.022 4.120 0.000 0.000 0.248 110 V C 2.316 178.222 176.094 -0.314 0.000 1.051 110 V CA 3.009 65.231 62.300 -0.131 0.000 1.048 110 V CB -0.565 31.241 31.823 -0.027 0.000 0.666 110 V HN 0.655 nan 8.190 nan 0.000 0.456 111 T N 0.380 114.684 114.554 -0.416 0.000 13.341 111 T HA -0.322 4.028 4.350 0.000 0.000 0.419 111 T C 0.814 174.792 174.700 -1.203 0.000 1.441 111 T CA 1.867 63.553 62.100 -0.690 0.000 2.358 111 T CB -1.085 67.473 68.868 -0.517 0.000 2.804 111 T HN 0.891 nan 8.240 nan 0.000 0.594 112 E N 1.101 120.716 120.200 -0.976 0.000 3.586 112 E HA 0.212 4.562 4.350 0.000 0.000 0.175 112 E C 0.603 176.956 176.600 -0.412 0.000 0.980 112 E CA -0.175 55.568 56.400 -1.096 0.000 1.391 112 E CB 0.274 29.803 29.700 -0.284 0.000 1.101 112 E HN 0.532 nan 8.360 nan 0.000 0.440 113 E N 0.903 120.916 120.200 -0.312 0.000 2.130 113 E HA -0.152 4.198 4.350 0.000 0.000 0.196 113 E C 1.094 177.779 176.600 0.141 0.000 0.998 113 E CA 1.161 57.548 56.400 -0.021 0.000 0.806 113 E CB 0.172 29.889 29.700 0.027 0.000 0.738 113 E HN 0.390 nan 8.360 nan 0.000 0.459 114 Q N -1.069 118.946 119.800 0.359 0.000 2.320 114 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 114 Q C 0.543 176.760 176.000 0.362 0.000 0.910 114 Q CA 0.217 56.233 55.803 0.354 0.000 0.946 114 Q CB 1.008 29.907 28.738 0.270 0.000 1.062 114 Q HN 0.112 nan 8.270 nan 0.000 0.503 115 A N 0.263 123.328 122.820 0.408 0.000 2.676 115 A HA 0.207 4.527 4.320 0.000 0.000 0.297 115 A C 1.263 178.943 177.584 0.161 0.000 1.132 115 A CA -0.216 52.000 52.037 0.298 0.000 0.972 115 A CB 0.254 19.522 19.000 0.448 0.000 1.197 115 A HN 0.096 nan 8.150 nan 0.000 0.524 116 K N -0.465 120.020 120.400 0.142 0.000 2.424 116 K HA 0.143 4.463 4.320 0.000 0.000 0.198 116 K C -0.001 176.688 176.600 0.148 0.000 1.190 116 K CA 0.357 56.709 56.287 0.110 0.000 0.935 116 K CB 0.451 32.992 32.500 0.068 0.000 1.087 116 K HN 0.195 nan 8.250 nan 0.000 0.524 117 E N 0.295 120.576 120.200 0.135 0.000 2.736 117 E HA 0.197 4.547 4.350 0.000 0.000 0.208 117 E C 0.106 176.768 176.600 0.103 0.000 0.996 117 E CA 0.010 56.478 56.400 0.114 0.000 1.104 117 E CB 1.621 31.369 29.700 0.081 0.000 1.111 117 E HN 0.331 nan 8.360 nan 0.000 0.455 118 A N 0.016 122.921 122.820 0.141 0.000 1.993 118 A HA 0.056 4.376 4.320 0.000 0.000 0.207 118 A C 1.517 179.201 177.584 0.167 0.000 1.224 118 A CA -0.056 52.051 52.037 0.117 0.000 0.749 118 A CB -0.257 18.814 19.000 0.119 0.000 0.884 118 A HN 0.204 nan 8.150 nan 0.000 0.467 119 F N 1.498 121.468 119.950 0.033 0.000 2.604 119 F HA 0.030 4.557 4.527 0.000 0.000 0.298 119 F C 1.950 177.772 175.800 0.037 0.000 1.131 119 F CA 0.818 58.840 58.000 0.036 0.000 1.457 119 F CB -0.235 38.785 39.000 0.033 0.000 1.095 119 F HN 0.242 nan 8.300 nan 0.000 0.574 120 R N 1.142 121.680 120.500 0.064 0.000 2.126 120 R HA -0.127 4.213 4.340 0.000 0.000 0.224 120 R C 0.722 176.973 176.300 -0.082 0.000 1.128 120 R CA 1.783 57.869 56.100 -0.024 0.000 0.895 120 R CB -1.220 29.091 30.300 0.018 0.000 0.817 120 R HN 0.130 nan 8.270 nan 0.000 0.435 121 L N 1.333 122.536 121.223 -0.033 0.000 2.436 121 L HA 0.340 4.680 4.340 0.000 0.000 0.244 121 L C -0.426 176.429 176.870 -0.025 0.000 1.396 121 L CA 0.529 55.350 54.840 -0.031 0.000 1.217 121 L CB -1.359 40.691 42.059 -0.016 0.000 1.420 121 L HN 0.489 nan 8.230 nan 0.000 0.434 122 A N -0.203 122.569 122.820 -0.079 0.000 2.667 122 A HA 0.571 4.891 4.320 0.000 0.000 0.291 122 A C 1.092 178.623 177.584 -0.089 0.000 1.123 122 A CA -0.042 51.972 52.037 -0.038 0.000 0.832 122 A CB 0.573 19.555 19.000 -0.030 0.000 1.396 122 A HN 0.501 nan 8.150 nan 0.000 0.401 123 G N 0.215 109.088 108.800 0.122 0.000 2.443 123 G HA2 0.058 4.018 3.960 0.000 0.000 0.219 123 G HA3 0.058 4.018 3.960 0.000 0.000 0.219 123 G C 0.791 175.897 174.900 0.345 0.000 1.131 123 G CA 1.288 46.438 45.100 0.084 0.000 0.775 123 G HN 0.796 nan 8.290 nan 0.000 0.547 124 H N -0.111 119.244 119.070 0.474 0.000 2.584 124 H HA 0.527 5.083 4.556 0.000 0.000 0.299 124 H C -0.019 175.477 175.328 0.280 0.000 1.548 124 H CA -0.469 55.805 56.048 0.376 0.000 1.544 124 H CB 0.752 30.588 29.762 0.123 0.000 1.732 124 H HN -0.176 nan 8.280 nan 0.000 0.813 125 K N 1.763 122.153 120.400 -0.016 0.000 2.211 125 K HA 0.295 4.615 4.320 0.000 0.000 0.275 125 K C -0.966 175.769 176.600 0.226 0.000 1.024 125 K CA -0.262 56.145 56.287 0.200 0.000 0.887 125 K CB 0.855 33.328 32.500 -0.045 0.000 1.084 125 K HN 0.429 nan 8.250 nan 0.000 0.463 126 L N 4.461 125.851 121.223 0.277 0.000 2.481 126 L HA 0.303 4.643 4.340 0.000 0.000 0.255 126 L C -2.403 174.448 176.870 -0.033 0.000 1.192 126 L CA -1.868 53.054 54.840 0.137 0.000 0.924 126 L CB 1.290 43.476 42.059 0.212 0.000 1.179 126 L HN 0.229 nan 8.230 nan 0.000 0.491 127 P HA 0.172 nan 4.420 nan 0.000 0.274 127 P C 0.954 178.177 177.300 -0.129 0.000 1.264 127 P CA -0.153 62.856 63.100 -0.151 0.000 0.795 127 P CB 0.933 32.568 31.700 -0.108 0.000 1.064 128 I N -4.538 115.934 120.570 -0.163 0.000 3.300 128 I HA 0.122 4.292 4.170 0.000 0.000 0.279 128 I C 0.234 176.151 176.117 -0.333 0.000 1.172 128 I CA -0.040 61.138 61.300 -0.204 0.000 1.431 128 I CB -0.412 37.498 38.000 -0.149 0.000 1.240 128 I HN 0.126 nan 8.210 nan 0.000 0.453 129 Q N 0.969 120.587 119.800 -0.303 0.000 0.833 129 Q HA -0.195 4.144 4.340 0.000 0.000 0.346 129 Q C 0.186 175.841 176.000 -0.576 0.000 1.057 129 Q CA 1.972 57.601 55.803 -0.291 0.000 0.455 129 Q CB -1.145 27.512 28.738 -0.135 0.000 5.217 129 Q HN 0.741 nan 8.270 nan 0.000 0.410 130 T N -1.973 112.361 114.554 -0.368 0.000 2.774 130 T HA 0.579 4.929 4.350 0.000 0.000 0.325 130 T C -2.066 172.621 174.700 -0.022 0.000 1.753 130 T CA -0.374 61.514 62.100 -0.354 0.000 1.024 130 T CB 1.331 70.033 68.868 -0.276 0.000 1.628 130 T HN 0.557 nan 8.240 nan 0.000 0.497 131 K N 0.000 120.455 120.400 0.092 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.388 56.287 0.168 0.000 0.838 131 K CB 0.000 32.689 32.500 0.315 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543