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 1vor_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 0.043 120.630 120.400 0.311 0.000 2.550 9 K HA 0.678 4.998 4.320 0.000 0.000 0.225 9 K C -0.193 176.787 176.600 0.633 0.000 1.361 9 K CA -0.139 56.470 56.287 0.537 0.000 0.801 9 K CB 0.243 32.950 32.500 0.346 0.000 1.698 9 K HN 0.175 nan 8.250 nan 0.000 0.411 10 F N 0.839 120.934 119.950 0.242 0.000 2.544 10 F HA 0.423 4.950 4.527 0.000 0.000 0.378 10 F C 0.900 176.785 175.800 0.141 0.000 1.112 10 F CA -0.935 57.160 58.000 0.158 0.000 1.115 10 F CB 1.126 40.203 39.000 0.130 0.000 1.436 10 F HN -0.166 nan 8.300 nan 0.000 0.496 11 R N -0.074 120.600 120.500 0.290 0.000 2.517 11 R HA 0.261 4.601 4.340 0.000 0.000 0.265 11 R C 0.524 176.937 176.300 0.188 0.000 0.921 11 R CA 0.142 56.354 56.100 0.187 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 -0.611 176.200 176.600 0.352 0.000 2.811 12 K CA 0.089 56.520 56.287 0.240 0.000 1.485 12 K CB -0.100 32.490 32.500 0.149 0.000 3.188 12 K HN -0.106 nan 8.250 nan 0.000 0.463 13 Q N 1.032 120.987 119.800 0.259 0.000 2.372 13 Q HA -0.174 4.166 4.340 0.000 0.000 0.333 13 Q C -0.570 175.710 176.000 0.467 0.000 1.285 13 Q CA 1.271 57.256 55.803 0.303 0.000 0.983 13 Q CB -1.935 26.890 28.738 0.144 0.000 1.229 13 Q HN 0.413 nan 8.270 nan 0.000 0.442 14 F N -2.137 117.919 119.950 0.177 0.000 1.949 14 F HA -0.368 4.159 4.527 0.000 0.000 0.374 14 F C 0.386 176.246 175.800 0.101 0.000 1.080 14 F CA 0.583 58.657 58.000 0.123 0.000 1.203 14 F CB 0.464 39.520 39.000 0.095 0.000 1.952 14 F HN 0.295 nan 8.300 nan 0.000 0.717 15 R N 2.806 122.886 120.500 -0.700 0.000 2.652 15 R HA 0.769 5.109 4.340 0.000 0.000 0.272 15 R C 0.828 176.561 176.300 -0.944 0.000 1.162 15 R CA 0.096 55.790 56.100 -0.676 0.000 1.199 15 R CB 0.547 30.569 30.300 -0.464 0.000 1.166 15 R HN 0.954 nan 8.270 nan 0.000 0.597 16 G N -1.014 107.478 108.800 -0.513 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 -1.338 173.438 174.900 -0.206 0.000 1.126 16 G CA -0.376 44.517 45.100 -0.345 0.000 1.075 16 G HN 0.616 nan 8.290 nan 0.000 0.472 17 R N -1.111 119.303 120.500 -0.145 0.000 1.430 17 R HA 0.004 4.344 4.340 0.000 0.000 0.469 17 R C -0.286 175.963 176.300 -0.085 0.000 1.339 17 R CA 1.343 57.376 56.100 -0.111 0.000 1.404 17 R CB -0.793 29.420 30.300 -0.145 0.000 3.597 17 R HN 0.923 nan 8.270 nan 0.000 0.523 18 M N 0.597 120.160 119.600 -0.061 0.000 2.803 18 M HA 0.538 5.018 4.480 0.000 0.000 0.283 18 M C 0.623 176.897 176.300 -0.044 0.000 1.149 18 M CA 0.338 55.608 55.300 -0.049 0.000 0.852 18 M CB 0.759 33.340 32.600 -0.033 0.000 1.731 18 M HN 0.918 nan 8.290 nan 0.000 0.483 19 T N -1.809 112.724 114.554 -0.035 0.000 2.762 19 T HA 0.902 5.252 4.350 0.000 0.000 0.272 19 T C -0.047 174.642 174.700 -0.019 0.000 0.982 19 T CA -0.235 61.847 62.100 -0.030 0.000 1.013 19 T CB 1.841 70.686 68.868 -0.038 0.000 1.309 19 T HN 1.213 nan 8.240 nan 0.000 0.572 20 G N 0.617 109.408 108.800 -0.015 0.000 2.634 20 G HA2 0.377 4.337 3.960 0.000 0.000 0.568 20 G HA3 0.377 4.337 3.960 0.000 0.000 0.568 20 G C -2.038 172.856 174.900 -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 0.159 120.550 120.400 -0.015 0.000 2.350 21 D HA 0.938 5.578 4.640 0.000 0.000 0.238 21 D C 0.851 177.138 176.300 -0.023 0.000 0.989 21 D CA 0.685 54.671 54.000 -0.023 0.000 0.921 21 D CB 2.038 42.814 40.800 -0.040 0.000 1.297 21 D HN 1.274 nan 8.370 nan 0.000 0.490 22 A N 0.651 123.455 122.820 -0.027 0.000 2.532 22 A HA 0.277 4.597 4.320 0.000 0.000 0.140 22 A C -0.048 177.523 177.584 -0.021 0.000 1.501 22 A CA -0.050 51.974 52.037 -0.020 0.000 2.471 22 A CB 0.317 19.310 19.000 -0.012 0.000 2.540 22 A HN 0.404 nan 8.150 nan 0.000 1.089 23 K N -2.199 118.193 120.400 -0.012 0.000 3.399 23 K HA 0.573 4.893 4.320 0.000 0.000 0.266 23 K C 0.688 177.290 176.600 0.002 0.000 1.604 23 K CA 0.194 56.477 56.287 -0.006 0.000 1.249 23 K CB 1.097 33.596 32.500 -0.002 0.000 2.455 23 K HN 1.470 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 -1.444 173.470 174.900 0.024 0.000 1.260 24 G CA -0.284 44.826 45.100 0.017 0.000 1.020 24 G HN 0.629 nan 8.290 nan 0.000 0.470 25 G N -0.632 108.190 108.800 0.036 0.000 1.985 25 G HA2 0.538 4.498 3.960 0.000 0.000 0.303 25 G HA3 0.538 4.498 3.960 0.000 0.000 0.303 25 G C -1.338 173.593 174.900 0.052 0.000 1.730 25 G CA 0.703 45.828 45.100 0.041 0.000 1.057 25 G HN 0.874 nan 8.290 nan 0.000 0.515 26 D N 0.487 120.937 120.400 0.083 0.000 4.356 26 D HA 0.017 4.657 4.640 0.000 0.000 0.212 26 D C -1.187 175.175 176.300 0.104 0.000 1.367 26 D CA -0.292 53.752 54.000 0.074 0.000 0.791 26 D CB -0.272 40.565 40.800 0.061 0.000 1.503 26 D HN 0.378 nan 8.370 nan 0.000 0.800 27 Y N 0.546 120.837 120.300 -0.014 0.000 2.342 27 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 27 Y C -0.751 175.051 175.900 -0.164 0.000 1.067 27 Y CA -0.313 57.767 58.100 -0.034 0.000 1.128 27 Y CB 1.177 39.632 38.460 -0.010 0.000 1.200 27 Y HN -0.172 nan 8.280 nan 0.000 0.464 28 V N 4.574 124.156 119.914 -0.553 0.000 2.888 28 V HA 0.574 4.694 4.120 0.000 0.000 0.309 28 V C -0.603 174.849 176.094 -1.070 0.000 1.114 28 V CA -1.179 60.783 62.300 -0.564 0.000 0.940 28 V CB 1.694 33.249 31.823 -0.445 0.000 1.021 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 A N 4.392 126.917 122.820 -0.491 0.000 2.496 29 A HA 0.496 4.816 4.320 0.000 0.000 0.278 29 A C -0.267 177.045 177.584 -0.453 0.000 1.137 29 A CA 0.293 52.109 52.037 -0.369 0.000 0.805 29 A CB -0.722 18.208 19.000 -0.117 0.000 1.077 29 A HN 0.552 nan 8.150 nan 0.000 0.513 30 F N 1.580 121.494 119.950 -0.060 0.000 2.406 30 F HA 0.437 4.964 4.527 0.000 0.000 0.327 30 F C 1.668 177.463 175.800 -0.009 0.000 1.153 30 F CA 0.488 58.456 58.000 -0.053 0.000 1.218 30 F CB 0.785 39.745 39.000 -0.066 0.000 1.215 30 F HN 0.527 nan 8.300 nan 0.000 0.570 31 G N -0.147 108.761 108.800 0.180 0.000 2.603 31 G HA2 0.026 3.986 3.960 0.000 0.000 0.214 31 G HA3 0.026 3.986 3.960 0.000 0.000 0.214 31 G C 0.224 175.210 174.900 0.143 0.000 1.140 31 G CA 0.559 45.729 45.100 0.117 0.000 0.800 31 G HN 0.663 nan 8.290 nan 0.000 0.533 32 D N -2.158 118.356 120.400 0.190 0.000 3.074 32 D HA 0.220 4.860 4.640 0.000 0.000 0.227 32 D C -0.704 175.758 176.300 0.271 0.000 1.553 32 D CA -0.126 53.995 54.000 0.202 0.000 1.347 32 D CB 0.419 41.340 40.800 0.203 0.000 1.021 32 D HN 0.022 nan 8.370 nan 0.000 0.260 33 Y N 1.433 121.782 120.300 0.082 0.000 2.609 33 Y HA 0.535 5.085 4.550 0.000 0.000 0.350 33 Y C 0.480 176.326 175.900 -0.089 0.000 1.050 33 Y CA -0.898 57.221 58.100 0.031 0.000 1.290 33 Y CB 0.730 39.230 38.460 0.068 0.000 1.094 33 Y HN 0.170 nan 8.280 nan 0.000 0.583 34 G N 2.720 111.293 108.800 -0.378 0.000 2.443 34 G HA2 0.308 4.268 3.960 0.000 0.000 0.286 34 G HA3 0.308 4.268 3.960 0.000 0.000 0.286 34 G C -1.159 173.302 174.900 -0.732 0.000 1.393 34 G CA -0.182 44.288 45.100 -1.050 0.000 1.080 34 G HN 0.683 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 -1.361 175.326 176.870 -0.305 0.000 0.992 35 L CA -0.896 53.705 54.840 -0.399 0.000 1.118 35 L CB 1.375 43.303 42.059 -0.218 0.000 1.885 35 L HN 0.663 nan 8.230 nan 0.000 0.531 36 I N 1.448 121.942 120.570 -0.126 0.000 2.828 36 I HA 0.663 4.833 4.170 0.000 0.000 0.302 36 I C 0.615 176.752 176.117 0.033 0.000 1.101 36 I CA -0.178 61.123 61.300 0.002 0.000 1.031 36 I CB 1.390 39.481 38.000 0.151 0.000 1.231 36 I HN 0.681 nan 8.210 nan 0.000 0.427 37 A N 5.586 128.435 122.820 0.048 0.000 1.835 37 A HA 0.055 4.375 4.320 0.000 0.000 0.215 37 A C 1.272 178.895 177.584 0.065 0.000 1.199 37 A CA 2.023 54.086 52.037 0.044 0.000 0.615 37 A CB -0.323 18.686 19.000 0.015 0.000 0.838 37 A HN 1.205 nan 8.150 nan 0.000 0.444 38 M N -1.254 118.386 119.600 0.066 0.000 4.023 38 M HA -0.109 4.371 4.480 0.000 0.000 0.157 38 M C -0.646 175.679 176.300 0.042 0.000 1.528 38 M CA 0.735 56.076 55.300 0.068 0.000 1.090 38 M CB -1.995 30.659 32.600 0.089 0.000 1.344 38 M HN 0.819 nan 8.290 nan 0.000 0.221 39 E N 2.505 122.707 120.200 0.003 0.000 9.216 39 E HA -0.109 4.241 4.350 0.000 0.000 0.459 39 E C -2.576 173.955 176.600 -0.114 0.000 1.406 39 E CA 1.303 57.669 56.400 -0.057 0.000 2.442 39 E CB -0.514 29.134 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 -0.522 176.588 177.300 -0.318 0.000 1.794 40 P CA 0.475 63.474 63.100 -0.168 0.000 1.088 40 P CB 0.293 31.947 31.700 -0.077 0.000 1.923 41 A N 3.394 125.959 122.820 -0.425 0.000 2.238 41 A HA 0.290 4.610 4.320 0.000 0.000 0.276 41 A C -0.440 176.791 177.584 -0.588 0.000 1.464 41 A CA -0.168 51.419 52.037 -0.749 0.000 0.835 41 A CB -0.339 18.386 19.000 -0.458 0.000 1.277 41 A HN 0.476 nan 8.150 nan 0.000 0.534 42 W N -1.379 119.863 121.300 -0.098 0.000 2.329 42 W HA 0.667 5.327 4.660 0.000 0.000 0.312 42 W C -1.105 175.220 176.519 -0.322 0.000 1.054 42 W CA -0.626 56.654 57.345 -0.109 0.000 1.245 42 W CB 0.561 30.170 29.460 0.248 0.000 1.255 42 W HN 0.081 nan 8.180 nan 0.000 0.436 43 I N 3.684 123.882 120.570 -0.620 0.000 2.529 43 I HA 0.086 4.256 4.170 0.000 0.000 0.284 43 I C 0.626 176.425 176.117 -0.530 0.000 1.088 43 I CA -1.323 59.717 61.300 -0.434 0.000 1.062 43 I CB 2.101 39.838 38.000 -0.438 0.000 1.218 43 I HN 0.666 nan 8.210 nan 0.000 0.442 44 K N 3.152 123.547 120.400 -0.008 0.000 2.668 44 K HA -0.009 4.311 4.320 0.000 0.000 0.204 44 K C 1.317 178.036 176.600 0.198 0.000 1.016 44 K CA 0.751 57.202 56.287 0.274 0.000 1.131 44 K CB 0.303 32.974 32.500 0.286 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 0.664 175.285 174.600 0.034 0.000 1.065 45 S CA 1.913 60.144 58.200 0.052 0.000 2.199 45 S CB -1.560 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 1.637 120.378 118.700 0.068 0.000 2.482 46 N HA 0.254 4.994 4.740 0.000 0.000 0.220 46 N C 1.029 176.552 175.510 0.021 0.000 1.255 46 N CA 0.518 53.587 53.050 0.031 0.000 0.850 46 N CB 0.090 38.598 38.487 0.035 0.000 1.127 46 N HN 0.478 nan 8.380 nan 0.000 0.475 47 Q N -0.786 119.018 119.800 0.006 0.000 2.445 47 Q HA 0.197 4.537 4.340 0.000 0.000 0.257 47 Q C 0.821 176.799 176.000 -0.038 0.000 0.806 47 Q CA 0.146 55.943 55.803 -0.009 0.000 0.987 47 Q CB 0.243 28.980 28.738 -0.002 0.000 1.248 47 Q HN 0.408 nan 8.270 nan 0.000 0.542 48 I N 1.728 122.262 120.570 -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 -0.066 0.000 1.278 48 I CA 0.833 62.085 61.300 -0.080 0.000 1.272 48 I CB 0.351 38.281 38.000 -0.118 0.000 1.029 48 I HN 0.003 nan 8.210 nan 0.000 0.458 49 E N 1.031 121.204 120.200 -0.045 0.000 2.444 49 E HA 0.385 4.735 4.350 0.000 0.000 0.191 49 E C 0.236 176.816 176.600 -0.032 0.000 1.041 49 E CA 0.272 56.650 56.400 -0.037 0.000 0.883 49 E CB 0.068 29.754 29.700 -0.023 0.000 1.024 49 E HN 0.281 nan 8.360 nan 0.000 0.470 50 A N -0.677 122.121 122.820 -0.035 0.000 3.426 50 A HA 0.257 4.577 4.320 0.000 0.000 0.222 50 A C 0.380 177.943 177.584 -0.036 0.000 1.090 50 A CA -0.142 51.877 52.037 -0.031 0.000 1.026 50 A CB -0.621 18.366 19.000 -0.022 0.000 1.342 50 A HN 0.282 nan 8.150 nan 0.000 0.695 51 C N -0.635 118.636 119.300 -0.048 0.000 2.683 51 C HA 0.355 4.815 4.460 0.000 0.000 0.491 51 C C 2.067 177.016 174.990 -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 27.578 27.740 -0.064 0.000 3.150 51 C HN 0.781 nan 8.230 nan 0.000 0.551 52 R N 1.849 122.300 120.500 -0.081 0.000 2.090 52 R HA 0.223 4.563 4.340 0.000 0.000 0.219 52 R C 2.103 178.341 176.300 -0.104 0.000 1.100 52 R CA 2.095 58.127 56.100 -0.115 0.000 0.991 52 R CB -0.652 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 -0.377 120.156 120.570 -0.062 0.000 2.335 53 I HA -0.161 4.009 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 -0.694 37.292 38.000 -0.023 0.000 1.069 53 I HN 0.028 nan 8.210 nan 0.000 0.424 54 V N -2.317 117.574 119.914 -0.037 0.000 3.041 54 V HA 0.034 4.154 4.120 0.000 0.000 0.260 54 V C 1.921 178.003 176.094 -0.020 0.000 1.105 54 V CA 0.991 63.275 62.300 -0.025 0.000 1.125 54 V CB -0.451 31.361 31.823 -0.018 0.000 0.730 54 V HN 0.341 nan 8.190 nan 0.000 0.479 55 M N 0.870 120.437 119.600 -0.056 0.000 2.453 55 M HA 0.353 4.833 4.480 0.000 0.000 0.239 55 M C 0.866 177.068 176.300 -0.163 0.000 1.151 55 M CA 0.183 55.432 55.300 -0.085 0.000 0.989 55 M CB -0.098 32.417 32.600 -0.141 0.000 1.548 55 M HN 0.381 nan 8.290 nan 0.000 0.479 56 S N -1.569 114.091 115.700 -0.066 0.000 2.941 56 S HA 0.211 4.681 4.470 0.000 0.000 0.248 56 S C 1.222 175.941 174.600 0.199 0.000 0.962 56 S CA -0.459 57.791 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 3.158 123.708 120.500 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 2.392 58.425 56.100 -0.112 0.000 0.943 57 R CB -0.260 29.853 30.300 -0.312 0.000 0.850 57 R HN 0.763 nan 8.270 nan 0.000 0.433 58 H N -3.969 115.211 119.070 0.184 0.000 4.046 58 H HA 0.077 4.633 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 -1.163 28.621 29.762 0.037 0.000 3.003 58 H HN 0.204 nan 8.280 nan 0.000 0.527 59 F N 0.775 120.838 119.950 0.187 0.000 2.171 59 F HA 0.298 4.825 4.527 0.000 0.000 0.300 59 F C 0.634 176.479 175.800 0.075 0.000 1.090 59 F CA 0.735 58.810 58.000 0.124 0.000 1.293 59 F CB 0.028 39.090 39.000 0.102 0.000 1.013 59 F HN 0.142 nan 8.300 nan 0.000 0.486 60 R N -0.834 118.975 120.500 -1.151 0.000 2.829 60 R HA 0.210 4.550 4.340 0.000 0.000 0.283 60 R C 0.701 176.549 176.300 -0.752 0.000 1.013 60 R CA -0.707 54.865 56.100 -0.880 0.000 0.848 60 R CB 0.868 30.697 30.300 -0.785 0.000 1.291 60 R HN -0.071 nan 8.270 nan 0.000 0.496 61 R N -0.064 120.206 120.500 -0.382 0.000 2.081 61 R HA 0.094 4.434 4.340 0.000 0.000 0.235 61 R C 1.139 177.322 176.300 -0.196 0.000 1.131 61 R CA 2.055 58.026 56.100 -0.215 0.000 0.960 61 R CB -0.320 29.903 30.300 -0.128 0.000 0.856 61 R HN 0.621 nan 8.270 nan 0.000 0.436 62 G N -2.973 105.696 108.800 -0.219 0.000 3.211 62 G HA2 0.577 4.537 3.960 0.000 0.000 0.262 62 G HA3 0.577 4.537 3.960 0.000 0.000 0.262 62 G C -0.908 173.967 174.900 -0.041 0.000 1.352 62 G CA -0.480 44.574 45.100 -0.076 0.000 1.004 62 G HN 0.413 nan 8.290 nan 0.000 0.559 63 G N -0.436 108.448 108.800 0.140 0.000 3.088 63 G HA2 0.404 4.364 3.960 0.000 0.000 0.620 63 G HA3 0.404 4.364 3.960 0.000 0.000 0.620 63 G C -1.348 173.694 174.900 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 2.068 122.506 120.400 0.062 0.000 2.482 64 K HA 0.753 5.073 4.320 0.000 0.000 0.251 64 K C 0.607 177.103 176.600 -0.173 0.000 0.936 64 K CA -0.658 55.576 56.287 -0.088 0.000 0.791 64 K CB 2.623 35.051 32.500 -0.120 0.000 1.213 64 K HN 0.898 nan 8.250 nan 0.000 0.428 65 I N -2.346 118.056 120.570 -0.280 0.000 3.971 65 I HA 0.641 4.811 4.170 0.000 0.000 0.253 65 I C -1.032 174.790 176.117 -0.493 0.000 1.103 65 I CA -1.137 60.011 61.300 -0.253 0.000 1.343 65 I CB 1.151 39.055 38.000 -0.160 0.000 1.364 65 I HN 0.323 nan 8.210 nan 0.000 0.444 66 Y N 0.420 120.683 120.300 -0.062 0.000 2.524 66 Y HA 0.727 5.277 4.550 0.000 0.000 0.347 66 Y C -0.576 175.301 175.900 -0.038 0.000 1.005 66 Y CA -0.623 57.458 58.100 -0.031 0.000 1.025 66 Y CB 2.119 40.582 38.460 0.005 0.000 1.275 66 Y HN 0.457 nan 8.280 nan 0.000 0.460 67 I N 0.969 121.626 120.570 0.144 0.000 3.170 67 I HA 0.587 4.757 4.170 0.000 0.000 0.312 67 I C -0.484 175.702 176.117 0.115 0.000 1.085 67 I CA -1.205 60.142 61.300 0.079 0.000 0.999 67 I CB 2.087 40.102 38.000 0.025 0.000 1.233 67 I HN 0.733 nan 8.210 nan 0.000 0.467 68 R N 4.756 125.310 120.500 0.090 0.000 2.637 68 R HA 0.416 4.756 4.340 0.000 0.000 0.446 68 R C -0.929 175.421 176.300 0.085 0.000 1.024 68 R CA -0.109 56.046 56.100 0.091 0.000 1.080 68 R CB 0.341 30.696 30.300 0.090 0.000 1.421 68 R HN 0.527 nan 8.270 nan 0.000 0.593 69 I N -4.127 116.501 120.570 0.097 0.000 3.279 69 I HA 0.732 4.902 4.170 0.000 0.000 0.315 69 I C -1.427 174.812 176.117 0.203 0.000 1.187 69 I CA -1.434 59.932 61.300 0.109 0.000 0.953 69 I CB 2.287 40.314 38.000 0.045 0.000 1.279 69 I HN -0.116 nan 8.210 nan 0.000 0.465 70 F N 2.003 121.954 119.950 0.002 0.000 2.654 70 F HA 0.529 5.056 4.527 0.000 0.000 0.314 70 F C -2.705 173.095 175.800 0.001 0.000 1.116 70 F CA -1.355 56.652 58.000 0.011 0.000 1.017 70 F CB 2.108 41.127 39.000 0.032 0.000 1.285 70 F HN 0.338 nan 8.300 nan 0.000 0.448 71 P HA 0.034 nan 4.420 nan 0.000 0.256 71 P C -0.695 176.574 177.300 -0.052 0.000 1.173 71 P CA 0.548 63.466 63.100 -0.302 0.000 0.768 71 P CB 1.034 32.484 31.700 -0.416 0.000 0.758 72 D N 3.558 123.932 120.400 -0.043 0.000 2.296 72 D HA -0.041 4.599 4.640 0.000 0.000 0.248 72 D C 0.785 176.961 176.300 -0.206 0.000 1.162 72 D CA 0.748 54.717 54.000 -0.052 0.000 0.956 72 D CB -0.438 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 0.298 120.573 120.400 -0.207 0.000 1.737 73 K HA -0.245 4.075 4.320 0.000 0.000 0.650 73 K C -2.731 173.556 176.600 -0.521 0.000 1.663 73 K CA 0.383 56.453 56.287 -0.362 0.000 1.222 73 K CB -2.300 29.854 32.500 -0.576 0.000 2.057 73 K HN 0.287 nan 8.250 nan 0.000 0.640 74 P HA -0.057 nan 4.420 nan 0.000 0.299 74 P C -0.447 176.759 177.300 -0.157 0.000 1.970 74 P CA 0.788 63.666 63.100 -0.370 0.000 1.766 74 P CB -0.144 31.396 31.700 -0.266 0.000 0.236 75 V N -1.853 118.028 119.914 -0.055 0.000 3.229 75 V HA 0.191 4.311 4.120 0.000 0.000 0.239 75 V C 0.144 176.207 176.094 -0.052 0.000 1.390 75 V CA 1.168 63.426 62.300 -0.069 0.000 1.231 75 V CB 0.163 31.935 31.823 -0.086 0.000 1.025 75 V HN 0.833 nan 8.190 nan 0.000 0.461 76 T N 1.906 116.450 114.554 -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 -0.027 0.000 0.963 76 T CA 1.093 63.183 62.100 -0.017 0.000 3.590 76 T CB -0.412 68.439 68.868 -0.030 0.000 2.055 76 T HN 0.492 nan 8.240 nan 0.000 0.401 77 K N 2.287 122.676 120.400 -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 1.012 57.283 56.287 -0.027 0.000 0.976 77 K CB 0.283 32.768 32.500 -0.025 0.000 0.898 77 K HN 0.755 nan 8.250 nan 0.000 0.492 78 K N -0.195 120.197 120.400 -0.013 0.000 5.226 78 K HA -0.164 4.156 4.320 0.000 0.000 0.572 78 K C -2.411 174.182 176.600 -0.011 0.000 2.579 78 K CA 0.272 56.553 56.287 -0.010 0.000 2.030 78 K CB -1.402 31.092 32.500 -0.011 0.000 2.527 78 K HN 0.072 nan 8.250 nan 0.000 0.150 79 P HA 0.023 nan 4.420 nan 0.000 0.317 79 P C -0.331 176.963 177.300 -0.011 0.000 1.427 79 P CA 0.628 63.723 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 -1.834 120.980 122.820 -0.010 0.000 2.861 80 A HA 0.077 4.397 4.320 0.000 0.000 0.195 80 A C 1.135 178.714 177.584 -0.009 0.000 1.370 80 A CA -0.262 51.769 52.037 -0.011 0.000 1.377 80 A CB -0.754 18.239 19.000 -0.013 0.000 1.144 80 A HN 0.257 nan 8.150 nan 0.000 0.628 81 E N 0.383 120.578 120.200 -0.007 0.000 2.158 81 E HA -0.006 4.344 4.350 0.000 0.000 0.191 81 E C 0.214 176.811 176.600 -0.006 0.000 0.982 81 E CA 1.903 58.299 56.400 -0.006 0.000 0.823 81 E CB 0.360 30.058 29.700 -0.004 0.000 0.766 81 E HN 0.568 nan 8.360 nan 0.000 0.468 82 T N 0.253 114.803 114.554 -0.006 0.000 3.688 82 T HA 0.132 4.482 4.350 0.000 0.000 0.235 82 T C -1.322 173.374 174.700 -0.006 0.000 0.649 82 T CA -0.655 61.442 62.100 -0.006 0.000 1.302 82 T CB -0.524 68.341 68.868 -0.004 0.000 1.026 82 T HN 0.147 nan 8.240 nan 0.000 0.551 83 R N 3.070 123.565 120.500 -0.008 0.000 2.540 83 R HA 0.506 4.846 4.340 0.000 0.000 0.317 83 R C -0.152 176.144 176.300 -0.008 0.000 1.233 83 R CA 0.104 56.198 56.100 -0.009 0.000 1.003 83 R CB -0.523 29.770 30.300 -0.012 0.000 1.034 83 R HN 0.381 nan 8.270 nan 0.000 0.483 84 M N 2.123 121.719 119.600 -0.006 0.000 4.816 84 M HA 0.315 4.795 4.480 0.000 0.000 0.560 84 M C -0.458 175.840 176.300 -0.003 0.000 2.256 84 M CA -0.115 55.182 55.300 -0.005 0.000 0.410 84 M CB 2.107 34.705 32.600 -0.004 0.000 1.476 84 M HN 0.795 nan 8.290 nan 0.000 0.613 85 G N -0.327 108.471 108.800 -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 -0.302 174.597 174.900 -0.001 0.000 1.212 85 G CA -0.602 44.497 45.100 -0.001 0.000 0.812 85 G HN 0.236 nan 8.290 nan 0.000 0.547 86 K N -0.778 119.623 120.400 0.002 0.000 2.165 86 K HA 0.544 4.864 4.320 0.000 0.000 0.213 86 K C 1.035 177.635 176.600 -0.000 0.000 1.036 86 K CA 0.668 56.957 56.287 0.003 0.000 0.981 86 K CB -0.072 32.433 32.500 0.009 0.000 1.059 86 K HN 0.663 nan 8.250 nan 0.000 0.457 87 G N -0.895 107.907 108.800 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 -0.874 174.029 174.900 0.005 0.000 1.273 87 G CA -0.114 44.986 45.100 -0.000 0.000 0.798 87 G HN 0.149 nan 8.290 nan 0.000 0.509 88 K N -2.444 117.958 120.400 0.004 0.000 2.775 88 K HA 0.554 4.874 4.320 0.000 0.000 0.291 88 K C 0.130 176.737 176.600 0.012 0.000 2.450 88 K CA 0.914 57.207 56.287 0.010 0.000 1.301 88 K CB 0.288 32.792 32.500 0.006 0.000 2.963 88 K HN 1.480 nan 8.250 nan 0.000 0.554 89 G N -0.041 108.764 108.800 0.009 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 0.169 175.082 174.900 0.023 0.000 1.423 89 G CA -0.028 45.081 45.100 0.015 0.000 0.843 89 G HN 0.534 nan 8.290 nan 0.000 0.486 90 A N 0.134 122.982 122.820 0.047 0.000 1.941 90 A HA 0.007 4.327 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 -1.241 17.915 19.000 0.260 0.000 0.838 90 A HN 2.278 nan 8.150 nan 0.000 0.482 91 V N -0.521 119.449 119.914 0.092 0.000 5.359 91 V HA -0.340 3.780 4.120 0.000 0.000 0.278 91 V C 0.522 176.646 176.094 0.050 0.000 0.622 91 V CA 2.561 64.875 62.300 0.023 0.000 0.649 91 V CB -1.784 30.039 31.823 0.001 0.000 0.408 91 V HN 0.866 nan 8.190 nan 0.000 0.918 92 E N -0.528 119.762 120.200 0.151 0.000 3.769 92 E HA 0.409 4.759 4.350 0.000 0.000 0.265 92 E C -0.678 176.120 176.600 0.329 0.000 1.260 92 E CA -0.076 56.420 56.400 0.159 0.000 1.835 92 E CB 0.504 30.253 29.700 0.082 0.000 1.819 92 E HN 0.421 nan 8.360 nan 0.000 0.824 93 Y N -1.496 118.839 120.300 0.058 0.000 2.533 93 Y HA -0.122 4.428 4.550 0.000 0.000 0.021 93 Y C -1.172 174.914 175.900 0.310 0.000 1.731 93 Y CA 0.216 58.383 58.100 0.113 0.000 1.401 93 Y CB -0.699 37.796 38.460 0.059 0.000 2.048 93 Y HN 0.325 nan 8.280 nan 0.000 0.258 94 W N 1.883 123.158 121.300 -0.041 0.000 3.248 94 W HA 0.571 5.231 4.660 0.000 0.000 0.311 94 W C 0.382 176.853 176.519 -0.079 0.000 1.258 94 W CA -0.474 56.850 57.345 -0.036 0.000 1.191 94 W CB 0.723 30.165 29.460 -0.029 0.000 1.389 94 W HN 0.421 nan 8.180 nan 0.000 0.561 95 V N 0.216 120.021 119.914 -0.181 0.000 2.391 95 V HA 0.262 4.382 4.120 0.000 0.000 0.237 95 V C 0.870 176.899 176.094 -0.108 0.000 1.046 95 V CA 1.065 63.268 62.300 -0.162 0.000 1.053 95 V CB -0.994 30.697 31.823 -0.221 0.000 0.704 95 V HN 1.040 nan 8.190 nan 0.000 0.475 96 S N -0.498 115.075 115.700 -0.211 0.000 3.278 96 S HA -0.015 4.455 4.470 0.000 0.000 0.857 96 S C -0.563 173.989 174.600 -0.079 0.000 1.108 96 S CA 0.474 58.608 58.200 -0.110 0.000 1.109 96 S CB -0.944 62.294 63.200 0.064 0.000 0.774 96 S HN 2.272 nan 8.310 nan 0.000 0.261 97 V N 2.424 122.290 119.914 -0.080 0.000 3.087 97 V HA 0.966 5.086 4.120 0.000 0.000 0.312 97 V C 0.652 176.731 176.094 -0.025 0.000 1.482 97 V CA 0.114 62.390 62.300 -0.040 0.000 1.015 97 V CB 0.888 32.687 31.823 -0.040 0.000 1.055 97 V HN 1.549 nan 8.190 nan 0.000 0.478 98 V N -0.648 119.269 119.914 0.005 0.000 4.822 98 V HA 0.593 4.713 4.120 0.000 0.000 0.163 98 V C -0.357 175.766 176.094 0.048 0.000 0.972 98 V CA 0.358 62.672 62.300 0.022 0.000 1.430 98 V CB 1.442 33.291 31.823 0.043 0.000 2.168 98 V HN 0.983 nan 8.190 nan 0.000 0.434 99 K N 2.318 122.780 120.400 0.103 0.000 3.320 99 K HA 0.430 4.750 4.320 0.000 0.000 0.194 99 K C -2.842 173.900 176.600 0.238 0.000 1.085 99 K CA -1.232 55.156 56.287 0.168 0.000 0.901 99 K CB 0.788 33.413 32.500 0.207 0.000 0.765 99 K HN 0.465 nan 8.250 nan 0.000 0.480 100 P HA 0.222 nan 4.420 nan 0.000 0.281 100 P C 0.278 177.633 177.300 0.091 0.000 1.264 100 P CA -0.073 63.096 63.100 0.115 0.000 0.824 100 P CB 1.240 32.988 31.700 0.080 0.000 1.092 101 G N 0.984 109.879 108.800 0.159 0.000 2.539 101 G HA2 0.361 4.321 3.960 0.000 0.000 0.258 101 G HA3 0.361 4.321 3.960 0.000 0.000 0.258 101 G C 0.704 175.629 174.900 0.043 0.000 1.202 101 G CA -0.503 44.677 45.100 0.132 0.000 0.851 101 G HN 0.656 nan 8.290 nan 0.000 0.556 102 R N 0.370 120.839 120.500 -0.051 0.000 2.495 102 R HA 0.144 4.484 4.340 0.000 0.000 0.299 102 R C -0.120 176.137 176.300 -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 30.012 30.300 -0.038 0.000 1.750 102 R HN 0.441 nan 8.270 nan 0.000 0.480 103 V N 0.731 120.574 119.914 -0.117 0.000 4.491 103 V HA 0.291 4.411 4.120 0.000 0.000 0.164 103 V C -0.197 175.807 176.094 -0.150 0.000 1.146 103 V CA 0.369 62.569 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 0.673 120.223 119.600 -0.084 0.000 3.948 104 M HA -0.149 4.331 4.480 0.000 0.000 0.158 104 M C -0.847 175.501 176.300 0.079 0.000 1.516 104 M CA 0.529 55.864 55.300 0.057 0.000 1.066 104 M CB -1.692 30.950 32.600 0.069 0.000 1.338 104 M HN 0.206 nan 8.290 nan 0.000 0.295 105 F N 1.137 121.140 119.950 0.089 0.000 2.485 105 F HA 0.353 4.880 4.527 0.000 0.000 0.327 105 F C 1.411 177.253 175.800 0.070 0.000 1.203 105 F CA 0.075 58.111 58.000 0.060 0.000 1.295 105 F CB 0.465 39.471 39.000 0.012 0.000 1.191 105 F HN 0.465 nan 8.300 nan 0.000 0.588 106 E N -0.508 119.838 120.200 0.243 0.000 2.743 106 E HA 0.178 4.528 4.350 0.000 0.000 0.222 106 E C 0.469 177.146 176.600 0.129 0.000 0.959 106 E CA 0.056 56.553 56.400 0.162 0.000 1.198 106 E CB 0.339 30.121 29.700 0.136 0.000 1.100 106 E HN 0.315 nan 8.360 nan 0.000 0.518 107 V N -0.186 119.817 119.914 0.148 0.000 2.865 107 V HA 0.635 4.755 4.120 0.000 0.000 0.163 107 V C 1.126 177.241 176.094 0.035 0.000 1.150 107 V CA 0.787 63.143 62.300 0.094 0.000 1.413 107 V CB 0.007 31.901 31.823 0.118 0.000 1.014 107 V HN 0.259 nan 8.190 nan 0.000 0.453 108 A N -1.158 121.658 122.820 -0.008 0.000 1.950 108 A HA 0.416 4.736 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 0.765 52.768 52.037 -0.056 0.000 2.723 108 A CB -0.903 18.080 19.000 -0.028 0.000 2.842 108 A HN 0.840 nan 8.150 nan 0.000 1.249 109 G N 0.145 108.902 108.800 -0.072 0.000 2.507 109 G HA2 -0.105 3.855 3.960 0.000 0.000 0.221 109 G HA3 -0.105 3.855 3.960 0.000 0.000 0.221 109 G C 1.536 176.369 174.900 -0.111 0.000 1.119 109 G CA 2.081 47.132 45.100 -0.081 0.000 0.751 109 G HN 1.206 nan 8.290 nan 0.000 0.574 110 V N 0.279 120.130 119.914 -0.106 0.000 2.427 110 V HA -0.095 4.025 4.120 0.000 0.000 0.248 110 V C 2.311 178.217 176.094 -0.314 0.000 1.051 110 V CA 2.996 65.218 62.300 -0.131 0.000 1.048 110 V CB -0.564 31.242 31.823 -0.027 0.000 0.666 110 V HN 0.654 nan 8.190 nan 0.000 0.456 111 T N 0.396 114.700 114.554 -0.416 0.000 13.341 111 T HA -0.322 4.028 4.350 0.000 0.000 0.419 111 T C 0.814 174.793 174.700 -1.203 0.000 1.441 111 T CA 1.867 63.553 62.100 -0.690 0.000 2.358 111 T CB -1.086 67.472 68.868 -0.517 0.000 2.804 111 T HN 0.890 nan 8.240 nan 0.000 0.594 112 E N 1.109 120.724 120.200 -0.975 0.000 3.586 112 E HA 0.212 4.562 4.350 0.000 0.000 0.175 112 E C 0.603 176.954 176.600 -0.414 0.000 0.980 112 E CA -0.176 55.566 56.400 -1.096 0.000 1.391 112 E CB 0.279 29.809 29.700 -0.283 0.000 1.101 112 E HN 0.533 nan 8.360 nan 0.000 0.440 113 E N 0.900 120.913 120.200 -0.312 0.000 2.130 113 E HA -0.152 4.198 4.350 0.000 0.000 0.196 113 E C 1.094 177.778 176.600 0.141 0.000 0.998 113 E CA 1.159 57.545 56.400 -0.022 0.000 0.806 113 E CB 0.174 29.890 29.700 0.027 0.000 0.738 113 E HN 0.390 nan 8.360 nan 0.000 0.459 114 Q N -1.072 118.943 119.800 0.358 0.000 2.320 114 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 114 Q C 0.548 176.765 176.000 0.362 0.000 0.910 114 Q CA 0.218 56.232 55.803 0.353 0.000 0.946 114 Q CB 1.008 29.908 28.738 0.270 0.000 1.062 114 Q HN 0.112 nan 8.270 nan 0.000 0.503 115 A N 0.262 123.327 122.820 0.408 0.000 2.676 115 A HA 0.206 4.526 4.320 0.000 0.000 0.297 115 A C 1.268 178.948 177.584 0.161 0.000 1.132 115 A CA -0.214 52.002 52.037 0.298 0.000 0.972 115 A CB 0.252 19.521 19.000 0.448 0.000 1.197 115 A HN 0.095 nan 8.150 nan 0.000 0.524 116 K N -0.464 120.021 120.400 0.142 0.000 2.424 116 K HA 0.144 4.464 4.320 0.000 0.000 0.198 116 K C -0.003 176.686 176.600 0.148 0.000 1.190 116 K CA 0.358 56.711 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 0.194 nan 8.250 nan 0.000 0.524 117 E N 0.289 120.570 120.200 0.135 0.000 2.736 117 E HA 0.198 4.548 4.350 0.000 0.000 0.208 117 E C 0.097 176.759 176.600 0.103 0.000 0.996 117 E CA 0.009 56.477 56.400 0.114 0.000 1.104 117 E CB 1.623 31.371 29.700 0.081 0.000 1.111 117 E HN 0.330 nan 8.360 nan 0.000 0.455 118 A N 0.014 122.918 122.820 0.141 0.000 1.993 118 A HA 0.056 4.376 4.320 0.000 0.000 0.207 118 A C 1.515 179.200 177.584 0.167 0.000 1.224 118 A CA -0.056 52.051 52.037 0.117 0.000 0.749 118 A CB -0.254 18.817 19.000 0.118 0.000 0.884 118 A HN 0.204 nan 8.150 nan 0.000 0.467 119 F N 1.501 121.471 119.950 0.033 0.000 2.604 119 F HA 0.031 4.558 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 0.816 58.837 58.000 0.036 0.000 1.457 119 F CB -0.237 38.783 39.000 0.033 0.000 1.095 119 F HN 0.242 nan 8.300 nan 0.000 0.574 120 R N 1.145 121.683 120.500 0.063 0.000 2.126 120 R HA -0.128 4.212 4.340 0.000 0.000 0.224 120 R C 0.720 176.971 176.300 -0.083 0.000 1.128 120 R CA 1.788 57.873 56.100 -0.024 0.000 0.895 120 R CB -1.222 29.089 30.300 0.018 0.000 0.817 120 R HN 0.131 nan 8.270 nan 0.000 0.435 121 L N 1.327 122.530 121.223 -0.033 0.000 2.436 121 L HA 0.341 4.681 4.340 0.000 0.000 0.244 121 L C -0.427 176.428 176.870 -0.025 0.000 1.396 121 L CA 0.525 55.346 54.840 -0.031 0.000 1.217 121 L CB -1.351 40.699 42.059 -0.016 0.000 1.420 121 L HN 0.490 nan 8.230 nan 0.000 0.434 122 A N -0.206 122.566 122.820 -0.080 0.000 2.667 122 A HA 0.571 4.891 4.320 0.000 0.000 0.291 122 A C 1.094 178.625 177.584 -0.089 0.000 1.123 122 A CA -0.042 51.972 52.037 -0.038 0.000 0.832 122 A CB 0.575 19.557 19.000 -0.030 0.000 1.396 122 A HN 0.501 nan 8.150 nan 0.000 0.401 123 G N 0.220 109.093 108.800 0.121 0.000 2.443 123 G HA2 0.054 4.014 3.960 0.000 0.000 0.219 123 G HA3 0.054 4.014 3.960 0.000 0.000 0.219 123 G C 0.793 175.899 174.900 0.343 0.000 1.131 123 G CA 1.300 46.450 45.100 0.084 0.000 0.775 123 G HN 0.797 nan 8.290 nan 0.000 0.547 124 H N -0.117 119.237 119.070 0.473 0.000 2.584 124 H HA 0.529 5.085 4.556 0.000 0.000 0.299 124 H C -0.021 175.475 175.328 0.280 0.000 1.548 124 H CA -0.470 55.804 56.048 0.377 0.000 1.544 124 H CB 0.752 30.589 29.762 0.124 0.000 1.732 124 H HN -0.175 nan 8.280 nan 0.000 0.813 125 K N 1.752 122.141 120.400 -0.018 0.000 2.211 125 K HA 0.297 4.617 4.320 0.000 0.000 0.275 125 K C -0.969 175.766 176.600 0.226 0.000 1.024 125 K CA -0.266 56.141 56.287 0.200 0.000 0.887 125 K CB 0.871 33.344 32.500 -0.045 0.000 1.084 125 K HN 0.429 nan 8.250 nan 0.000 0.463 126 L N 4.451 125.840 121.223 0.277 0.000 2.481 126 L HA 0.302 4.642 4.340 0.000 0.000 0.255 126 L C -2.404 174.447 176.870 -0.033 0.000 1.192 126 L CA -1.866 53.056 54.840 0.137 0.000 0.924 126 L CB 1.293 43.479 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 0.953 178.176 177.300 -0.129 0.000 1.264 127 P CA -0.152 62.857 63.100 -0.151 0.000 0.795 127 P CB 0.933 32.569 31.700 -0.108 0.000 1.064 128 I N -4.526 115.946 120.570 -0.163 0.000 3.300 128 I HA 0.121 4.291 4.170 0.000 0.000 0.279 128 I C 0.235 176.152 176.117 -0.334 0.000 1.172 128 I CA -0.039 61.138 61.300 -0.205 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 0.967 120.585 119.800 -0.304 0.000 0.833 129 Q HA -0.196 4.144 4.340 0.000 0.000 0.346 129 Q C 0.187 175.842 176.000 -0.575 0.000 1.057 129 Q CA 1.972 57.601 55.803 -0.291 0.000 0.455 129 Q CB -1.149 27.508 28.738 -0.135 0.000 5.217 129 Q HN 0.741 nan 8.270 nan 0.000 0.410 130 T N -1.967 112.366 114.554 -0.368 0.000 2.774 130 T HA 0.578 4.928 4.350 0.000 0.000 0.325 130 T C -2.068 172.619 174.700 -0.022 0.000 1.753 130 T CA -0.374 61.513 62.100 -0.354 0.000 1.024 130 T CB 1.326 70.028 68.868 -0.275 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