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 2qqz_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNYIQGIDHV QVAAPVGCEE EARAFYGETI GXEEIPKPEE LKKRGGCWFK DATA SEQUENCE CGNQEIHIGV EQNFNPAKRA HPAFYVLKID EFKQELIKQG IEVIDDHARP DATA SEQUENCE DVIRFYVSDP FGNRIEFXEN KN 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.135 176.300 -0.276 0.000 0.893 2 R CA 0.000 55.900 56.100 -0.334 0.000 0.921 2 R CB 0.000 29.852 30.300 -0.747 0.000 0.687 3 N N 1.254 119.812 118.700 -0.236 0.000 2.807 3 N HA 0.139 4.880 4.740 0.003 0.000 0.259 3 N C 0.211 175.630 175.510 -0.152 0.000 1.149 3 N CA 0.185 53.160 53.050 -0.124 0.000 1.042 3 N CB 0.011 38.454 38.487 -0.074 0.000 1.367 3 N HN 0.411 nan 8.380 nan 0.000 0.516 4 Y N 1.629 121.920 120.300 -0.016 0.000 2.293 4 Y HA 0.058 4.610 4.550 0.003 0.000 0.291 4 Y C 0.819 176.707 175.900 -0.019 0.000 1.137 4 Y CA 0.538 58.629 58.100 -0.016 0.000 1.202 4 Y CB -0.015 38.436 38.460 -0.015 0.000 0.990 4 Y HN 0.407 nan 8.280 nan 0.000 0.537 5 I N 1.769 122.421 120.570 0.138 0.000 2.452 5 I HA -0.043 4.129 4.170 0.003 0.000 0.287 5 I C 0.750 176.880 176.117 0.022 0.000 1.079 5 I CA 0.019 61.356 61.300 0.062 0.000 1.387 5 I CB 1.029 39.049 38.000 0.033 0.000 1.404 5 I HN 0.223 nan 8.210 nan 0.000 0.522 6 Q N 4.579 124.386 119.800 0.011 0.000 2.392 6 Q HA 0.320 4.662 4.340 0.003 0.000 0.219 6 Q C 0.703 176.693 176.000 -0.016 0.000 0.895 6 Q CA 0.146 55.947 55.803 -0.002 0.000 0.929 6 Q CB 1.368 30.108 28.738 0.004 0.000 1.077 6 Q HN 0.963 nan 8.270 nan 0.000 0.532 7 G N 0.068 108.854 108.800 -0.025 0.000 2.341 7 G HA2 0.168 4.130 3.960 0.003 0.000 0.293 7 G HA3 0.168 4.130 3.960 0.003 0.000 0.293 7 G C -1.518 173.347 174.900 -0.057 0.000 1.298 7 G CA -1.072 44.006 45.100 -0.038 0.000 0.868 7 G HN 0.019 nan 8.290 nan 0.000 0.540 8 I N 0.967 121.494 120.570 -0.072 0.000 2.396 8 I HA 0.191 4.363 4.170 0.003 0.000 0.289 8 I C 1.211 177.271 176.117 -0.094 0.000 1.056 8 I CA -0.024 61.211 61.300 -0.109 0.000 1.365 8 I CB 1.503 39.430 38.000 -0.122 0.000 1.407 8 I HN 0.783 nan 8.210 nan 0.000 0.509 9 D N 5.303 125.629 120.400 -0.123 0.000 2.120 9 D HA -0.075 4.567 4.640 0.003 0.000 0.202 9 D C 0.431 176.701 176.300 -0.051 0.000 0.972 9 D CA 1.243 55.205 54.000 -0.063 0.000 0.837 9 D CB 0.391 41.176 40.800 -0.025 0.000 0.989 9 D HN 0.673 nan 8.370 nan 0.000 0.469 10 H N -3.160 115.775 119.070 -0.224 0.000 2.967 10 H HA 0.456 5.014 4.556 0.003 0.000 0.318 10 H C -1.695 173.463 175.328 -0.283 0.000 1.375 10 H CA -1.005 54.848 56.048 -0.324 0.000 1.132 10 H CB 0.439 29.760 29.762 -0.735 0.000 1.848 10 H HN -0.147 nan 8.280 nan 0.000 0.524 11 V N 1.249 121.076 119.914 -0.144 0.000 2.604 11 V HA 0.239 4.361 4.120 0.003 0.000 0.305 11 V C -0.061 176.032 176.094 -0.003 0.000 1.043 11 V CA -0.776 61.453 62.300 -0.119 0.000 0.888 11 V CB 1.702 33.482 31.823 -0.071 0.000 0.995 11 V HN 0.782 nan 8.190 nan 0.000 0.429 12 Q N 3.039 122.849 119.800 0.017 0.000 2.340 12 Q HA 0.619 4.961 4.340 0.003 0.000 0.259 12 Q C -1.430 174.623 176.000 0.090 0.000 0.964 12 Q CA -0.267 55.588 55.803 0.086 0.000 0.900 12 Q CB 1.714 30.517 28.738 0.107 0.000 1.228 12 Q HN 0.607 nan 8.270 nan 0.000 0.449 13 V N 3.407 123.389 119.914 0.113 0.000 2.435 13 V HA 0.733 4.855 4.120 0.003 0.000 0.290 13 V C -0.012 176.160 176.094 0.131 0.000 1.030 13 V CA -0.589 61.799 62.300 0.147 0.000 0.881 13 V CB 1.269 33.194 31.823 0.170 0.000 0.983 13 V HN 0.950 nan 8.190 nan 0.000 0.445 14 A N 3.835 126.767 122.820 0.186 0.000 2.286 14 A HA 0.981 5.303 4.320 0.003 0.000 0.286 14 A C 0.090 177.563 177.584 -0.185 0.000 1.097 14 A CA 0.159 52.278 52.037 0.136 0.000 0.821 14 A CB 1.141 20.341 19.000 0.333 0.000 1.076 14 A HN 1.620 nan 8.150 nan 0.000 0.490 15 A N 1.064 123.500 122.820 -0.640 0.000 2.601 15 A HA 0.834 5.156 4.320 0.003 0.000 0.291 15 A C -3.185 173.764 177.584 -1.057 0.000 1.075 15 A CA -1.317 49.850 52.037 -1.450 0.000 0.671 15 A CB 1.096 19.280 19.000 -1.360 0.000 1.277 15 A HN 0.588 nan 8.150 nan 0.000 0.417 16 P HA 0.382 nan 4.420 nan 0.000 0.276 16 P C -0.055 177.086 177.300 -0.265 0.000 1.261 16 P CA -0.200 62.664 63.100 -0.393 0.000 0.800 16 P CB 0.454 32.045 31.700 -0.182 0.000 1.066 17 V N 0.367 120.212 119.914 -0.116 0.000 2.788 17 V HA 0.235 4.356 4.120 0.003 0.000 0.307 17 V C 1.818 177.873 176.094 -0.065 0.000 1.069 17 V CA 1.849 64.104 62.300 -0.075 0.000 1.173 17 V CB -0.795 31.011 31.823 -0.029 0.000 0.925 17 V HN 1.080 nan 8.190 nan 0.000 0.492 18 G N 2.729 111.500 108.800 -0.049 0.000 2.157 18 G HA2 -0.292 3.670 3.960 0.003 0.000 0.248 18 G HA3 -0.292 3.670 3.960 0.003 0.000 0.248 18 G C 0.767 175.669 174.900 0.004 0.000 0.979 18 G CA 0.516 45.609 45.100 -0.012 0.000 0.650 18 G HN 1.409 nan 8.290 nan 0.000 0.529 19 C N -0.709 118.554 119.300 -0.062 0.000 2.500 19 C HA 0.436 4.898 4.460 0.003 0.000 0.273 19 C C 2.162 177.244 174.990 0.154 0.000 1.428 19 C CA 0.961 59.958 59.018 -0.035 0.000 1.766 19 C CB -0.448 26.978 27.740 -0.523 0.000 1.817 19 C HN 0.467 nan 8.230 nan 0.000 0.543 20 E N 1.625 121.887 120.200 0.104 0.000 2.085 20 E HA -0.166 4.186 4.350 0.003 0.000 0.194 20 E C 2.136 178.861 176.600 0.208 0.000 0.994 20 E CA 1.659 58.150 56.400 0.152 0.000 0.801 20 E CB -0.332 29.415 29.700 0.079 0.000 0.743 20 E HN 0.759 nan 8.360 nan 0.000 0.453 21 E N 0.485 120.785 120.200 0.167 0.000 2.031 21 E HA -0.211 4.141 4.350 0.003 0.000 0.193 21 E C 1.988 178.704 176.600 0.195 0.000 0.994 21 E CA 1.074 57.567 56.400 0.156 0.000 0.800 21 E CB 0.021 29.788 29.700 0.111 0.000 0.752 21 E HN 0.282 nan 8.360 nan 0.000 0.447 22 E N -0.178 120.156 120.200 0.223 0.000 2.110 22 E HA -0.205 4.147 4.350 0.003 0.000 0.193 22 E C 1.959 178.722 176.600 0.271 0.000 0.988 22 E CA 0.770 57.289 56.400 0.197 0.000 0.804 22 E CB -0.065 29.742 29.700 0.178 0.000 0.745 22 E HN 0.243 nan 8.360 nan 0.000 0.458 23 A N 1.478 124.604 122.820 0.510 0.000 1.873 23 A HA -0.182 4.140 4.320 0.003 0.000 0.215 23 A C 2.055 179.934 177.584 0.492 0.000 1.186 23 A CA 1.171 53.593 52.037 0.641 0.000 0.616 23 A CB -0.338 19.079 19.000 0.695 0.000 0.823 23 A HN 0.090 nan 8.150 nan 0.000 0.442 24 R N -0.469 120.308 120.500 0.461 0.000 2.081 24 R HA -0.065 4.277 4.340 0.003 0.000 0.235 24 R C 2.469 178.903 176.300 0.223 0.000 1.131 24 R CA 1.162 57.517 56.100 0.426 0.000 0.960 24 R CB -0.526 29.988 30.300 0.358 0.000 0.856 24 R HN 0.500 nan 8.270 nan 0.000 0.436 25 A N 0.748 123.676 122.820 0.179 0.000 1.940 25 A HA -0.198 4.124 4.320 0.003 0.000 0.219 25 A C 1.894 179.517 177.584 0.065 0.000 1.176 25 A CA 1.271 53.371 52.037 0.104 0.000 0.631 25 A CB -0.433 18.620 19.000 0.088 0.000 0.814 25 A HN 0.371 nan 8.150 nan 0.000 0.446 26 F N -1.728 118.158 119.950 -0.105 0.000 2.222 26 F HA 0.091 4.619 4.527 0.003 0.000 0.285 26 F C 2.111 177.712 175.800 -0.332 0.000 1.068 26 F CA 1.051 58.900 58.000 -0.252 0.000 1.265 26 F CB -0.247 38.516 39.000 -0.396 0.000 1.087 26 F HN 0.198 nan 8.300 nan 0.000 0.511 27 Y N 0.457 120.646 120.300 -0.184 0.000 2.242 27 Y HA 0.008 4.559 4.550 0.003 0.000 0.291 27 Y C 2.531 178.082 175.900 -0.581 0.000 1.137 27 Y CA 1.463 59.228 58.100 -0.557 0.000 1.181 27 Y CB -1.057 36.788 38.460 -1.025 0.000 0.989 27 Y HN 0.190 nan 8.280 nan 0.000 0.527 28 G N -0.932 107.714 108.800 -0.257 0.000 2.508 28 G HA2 -0.132 3.830 3.960 0.003 0.000 0.212 28 G HA3 -0.132 3.830 3.960 0.003 0.000 0.212 28 G C 1.445 176.337 174.900 -0.013 0.000 1.206 28 G CA 0.554 45.669 45.100 0.024 0.000 0.822 28 G HN 0.350 nan 8.290 nan 0.000 0.550 29 E N -0.424 119.763 120.200 -0.021 0.000 2.076 29 E HA -0.044 4.308 4.350 0.003 0.000 0.190 29 E C 2.530 179.066 176.600 -0.106 0.000 0.979 29 E CA 1.338 57.719 56.400 -0.032 0.000 0.807 29 E CB 0.164 29.864 29.700 0.000 0.000 0.761 29 E HN 0.356 nan 8.360 nan 0.000 0.454 30 T N 0.839 115.269 114.554 -0.208 0.000 2.814 30 T HA -0.048 4.303 4.350 0.003 0.000 0.254 30 T C 1.877 176.368 174.700 -0.349 0.000 1.037 30 T CA 1.216 63.138 62.100 -0.297 0.000 1.143 30 T CB -0.098 68.522 68.868 -0.414 0.000 0.866 30 T HN 0.342 nan 8.240 nan 0.000 0.431 31 I N -0.479 119.822 120.570 -0.449 0.000 3.603 31 I HA 0.518 4.690 4.170 0.003 0.000 0.297 31 I C 0.984 177.055 176.117 -0.078 0.000 1.269 31 I CA 0.216 61.346 61.300 -0.283 0.000 1.361 31 I CB -0.594 37.178 38.000 -0.380 0.000 1.063 31 I HN 0.314 nan 8.210 nan 0.000 0.448 35 E N 4.671 125.009 120.200 0.230 0.000 2.414 35 E HA 0.126 4.478 4.350 0.003 0.000 0.263 35 E C -0.488 176.069 176.600 -0.071 0.000 1.000 35 E CA -0.104 56.255 56.400 -0.068 0.000 0.914 35 E CB 0.567 30.194 29.700 -0.122 0.000 0.948 35 E HN 0.262 nan 8.360 nan 0.000 0.444 36 I N 6.635 127.129 120.570 -0.125 0.000 2.433 36 I HA 0.303 4.475 4.170 0.003 0.000 0.292 36 I C -2.172 173.867 176.117 -0.130 0.000 1.001 36 I CA -3.100 58.179 61.300 -0.035 0.000 1.119 36 I CB 1.011 39.072 38.000 0.102 0.000 1.289 36 I HN 0.464 nan 8.210 nan 0.000 0.438 37 P HA 0.221 nan 4.420 nan 0.000 0.271 37 P C -0.518 176.532 177.300 -0.416 0.000 1.216 37 P CA -0.412 62.543 63.100 -0.243 0.000 0.776 37 P CB 0.761 32.360 31.700 -0.168 0.000 0.881 38 K N 3.258 123.266 120.400 -0.655 0.000 2.202 38 K HA 0.311 4.633 4.320 0.003 0.000 0.264 38 K C -2.111 174.097 176.600 -0.654 0.000 1.010 38 K CA -1.574 54.049 56.287 -1.108 0.000 0.940 38 K CB -0.515 31.274 32.500 -1.185 0.000 0.983 38 K HN 0.351 nan 8.250 nan 0.000 0.475 39 P HA -0.084 nan 4.420 nan 0.000 0.265 39 P C 0.259 177.407 177.300 -0.253 0.000 1.187 39 P CA 0.329 63.251 63.100 -0.297 0.000 0.766 39 P CB 0.593 32.179 31.700 -0.191 0.000 0.820 40 E N 2.749 122.849 120.200 -0.166 0.000 2.097 40 E HA -0.258 4.093 4.350 0.003 0.000 0.196 40 E C 1.326 177.856 176.600 -0.117 0.000 1.000 40 E CA 1.696 58.016 56.400 -0.133 0.000 0.804 40 E CB -0.293 29.353 29.700 -0.091 0.000 0.740 40 E HN 0.467 nan 8.360 nan 0.000 0.454 41 E N -0.407 119.736 120.200 -0.096 0.000 2.409 41 E HA -0.117 4.235 4.350 0.003 0.000 0.198 41 E C 1.694 178.248 176.600 -0.076 0.000 1.024 41 E CA 0.594 56.953 56.400 -0.068 0.000 0.861 41 E CB 0.046 29.721 29.700 -0.041 0.000 0.788 41 E HN 0.396 nan 8.360 nan 0.000 0.521 42 L N 0.089 121.238 121.223 -0.123 0.000 2.693 42 L HA 0.151 4.493 4.340 0.003 0.000 0.235 42 L C 1.950 178.718 176.870 -0.170 0.000 1.127 42 L CA -0.038 54.724 54.840 -0.131 0.000 0.914 42 L CB 0.169 42.134 42.059 -0.157 0.000 1.193 42 L HN -0.097 nan 8.230 nan 0.000 0.502 43 K N 0.279 120.572 120.400 -0.179 0.000 2.525 43 K HA -0.039 4.282 4.320 0.003 0.000 0.192 43 K C 1.285 177.816 176.600 -0.115 0.000 1.029 43 K CA 0.360 56.541 56.287 -0.177 0.000 1.029 43 K CB 0.312 32.705 32.500 -0.180 0.000 0.814 43 K HN 0.036 nan 8.250 nan 0.000 0.503 44 K N 0.326 120.674 120.400 -0.086 0.000 2.361 44 K HA 0.039 4.361 4.320 0.003 0.000 0.196 44 K C 1.494 178.065 176.600 -0.048 0.000 1.039 44 K CA 0.551 56.802 56.287 -0.059 0.000 1.001 44 K CB 0.136 32.609 32.500 -0.045 0.000 0.795 44 K HN 0.073 nan 8.250 nan 0.000 0.495 45 R N 0.215 120.684 120.500 -0.053 0.000 2.276 45 R HA 0.064 4.406 4.340 0.003 0.000 0.203 45 R C 0.642 176.920 176.300 -0.037 0.000 1.017 45 R CA 0.573 56.654 56.100 -0.032 0.000 1.010 45 R CB -0.048 30.243 30.300 -0.015 0.000 0.900 45 R HN 0.260 nan 8.270 nan 0.000 0.469 46 G N -0.199 108.565 108.800 -0.060 0.000 2.828 46 G HA2 0.100 4.061 3.960 0.003 0.000 0.463 46 G HA3 0.100 4.061 3.960 0.003 0.000 0.463 46 G C 0.120 174.988 174.900 -0.054 0.000 1.394 46 G CA -0.550 44.515 45.100 -0.057 0.000 0.862 46 G HN 0.672 nan 8.290 nan 0.000 0.540 47 G N -2.487 106.289 108.800 -0.040 0.000 2.631 47 G HA2 0.485 4.447 3.960 0.003 0.000 0.504 47 G HA3 0.485 4.447 3.960 0.003 0.000 0.504 47 G C 0.288 175.180 174.900 -0.012 0.000 1.306 47 G CA 0.556 45.656 45.100 0.001 0.000 0.897 47 G HN 2.979 nan 8.290 nan 0.000 0.520 48 C N -3.039 116.305 119.300 0.074 0.000 3.241 48 C HA 0.926 5.388 4.460 0.003 0.000 0.312 48 C C -1.328 173.746 174.990 0.140 0.000 1.350 48 C CA -1.449 57.545 59.018 -0.040 0.000 1.415 48 C CB 1.294 28.963 27.740 -0.118 0.000 1.770 48 C HN 1.048 nan 8.230 nan 0.000 0.466 49 W N 0.595 121.570 121.300 -0.542 0.000 2.736 49 W HA 0.795 5.457 4.660 0.003 0.000 0.335 49 W C -1.109 175.003 176.519 -0.678 0.000 1.059 49 W CA -1.242 55.851 57.345 -0.420 0.000 1.226 49 W CB 1.145 30.358 29.460 -0.413 0.000 1.416 49 W HN 0.616 nan 8.180 nan 0.000 0.505 50 F N 1.497 121.582 119.950 0.225 0.000 2.565 50 F HA 0.369 4.898 4.527 0.003 0.000 0.313 50 F C 0.281 176.168 175.800 0.145 0.000 1.091 50 F CA -1.372 56.724 58.000 0.159 0.000 0.915 50 F CB 1.913 40.990 39.000 0.129 0.000 1.208 50 F HN 0.009 nan 8.300 nan 0.000 0.453 51 K N 2.389 122.958 120.400 0.281 0.000 2.234 51 K HA 0.582 4.903 4.320 0.003 0.000 0.282 51 K C -1.265 175.447 176.600 0.186 0.000 1.039 51 K CA -0.429 55.979 56.287 0.200 0.000 0.928 51 K CB 0.600 33.190 32.500 0.151 0.000 1.039 51 K HN 0.862 nan 8.250 nan 0.000 0.470 52 C N 3.014 122.420 119.300 0.176 0.000 2.534 52 C HA 0.736 5.198 4.460 0.003 0.000 0.309 52 C C 0.779 175.857 174.990 0.147 0.000 1.072 52 C CA -0.390 58.727 59.018 0.164 0.000 1.441 52 C CB -0.474 27.407 27.740 0.235 0.000 1.906 52 C HN 1.134 nan 8.230 nan 0.000 0.429 53 G N 4.271 113.135 108.800 0.107 0.000 2.574 53 G HA2 -0.292 3.669 3.960 0.003 0.000 0.286 53 G HA3 -0.292 3.669 3.960 0.003 0.000 0.286 53 G C 0.605 175.552 174.900 0.079 0.000 1.212 53 G CA 0.714 45.866 45.100 0.085 0.000 0.979 53 G HN 0.700 nan 8.290 nan 0.000 0.557 54 N N 1.637 120.375 118.700 0.064 0.000 2.449 54 N HA 0.134 4.876 4.740 0.003 0.000 0.191 54 N C 0.920 176.467 175.510 0.060 0.000 1.161 54 N CA 1.003 54.085 53.050 0.053 0.000 0.863 54 N CB 0.333 38.839 38.487 0.033 0.000 0.980 54 N HN 0.557 nan 8.380 nan 0.000 0.458 55 Q N -0.111 119.739 119.800 0.083 0.000 2.385 55 Q HA 0.492 4.834 4.340 0.003 0.000 0.262 55 Q C -0.488 175.583 176.000 0.118 0.000 1.050 55 Q CA -0.466 55.388 55.803 0.086 0.000 0.903 55 Q CB 1.745 30.533 28.738 0.083 0.000 1.325 55 Q HN 0.067 nan 8.270 nan 0.000 0.485 56 E N -0.128 120.133 120.200 0.101 0.000 2.369 56 E HA 0.600 4.952 4.350 0.003 0.000 0.270 56 E C -0.957 175.714 176.600 0.118 0.000 0.909 56 E CA -0.641 55.829 56.400 0.117 0.000 0.775 56 E CB 2.236 31.970 29.700 0.055 0.000 1.270 56 E HN 0.336 nan 8.360 nan 0.000 0.445 57 I N 1.352 122.042 120.570 0.200 0.000 2.433 57 I HA 0.284 4.455 4.170 0.003 0.000 0.292 57 I C -0.604 175.632 176.117 0.200 0.000 1.001 57 I CA -0.512 60.897 61.300 0.181 0.000 1.119 57 I CB 1.244 39.367 38.000 0.206 0.000 1.289 57 I HN 0.351 nan 8.210 nan 0.000 0.438 58 H N 6.291 125.278 119.070 -0.139 0.000 2.587 58 H HA 0.417 4.975 4.556 0.003 0.000 0.325 58 H C -0.744 174.593 175.328 0.015 0.000 1.012 58 H CA -1.089 54.813 56.048 -0.244 0.000 1.213 58 H CB 1.754 31.153 29.762 -0.605 0.000 1.431 58 H HN 0.254 nan 8.280 nan 0.000 0.492 59 I N 3.408 124.118 120.570 0.233 0.000 2.301 59 I HA 0.162 4.334 4.170 0.003 0.000 0.292 59 I C 0.994 177.191 176.117 0.134 0.000 1.046 59 I CA 0.029 61.415 61.300 0.144 0.000 1.282 59 I CB 0.562 38.663 38.000 0.168 0.000 1.409 59 I HN 0.684 nan 8.210 nan 0.000 0.484 60 G N 5.812 114.664 108.800 0.087 0.000 2.379 60 G HA2 0.502 4.463 3.960 0.003 0.000 0.327 60 G HA3 0.502 4.463 3.960 0.003 0.000 0.327 60 G C -0.579 174.309 174.900 -0.019 0.000 1.145 60 G CA -0.391 44.754 45.100 0.075 0.000 0.905 60 G HN 0.311 nan 8.290 nan 0.000 0.466 61 V N 2.504 122.398 119.914 -0.033 0.000 2.555 61 V HA 0.254 4.376 4.120 0.003 0.000 0.286 61 V C -0.326 175.750 176.094 -0.031 0.000 1.044 61 V CA 0.046 62.296 62.300 -0.084 0.000 1.026 61 V CB 1.255 33.039 31.823 -0.065 0.000 0.981 61 V HN 0.662 nan 8.190 nan 0.000 0.480 62 E N 3.967 124.148 120.200 -0.032 0.000 2.265 62 E HA 0.195 4.546 4.350 0.003 0.000 0.262 62 E C 0.276 176.918 176.600 0.070 0.000 0.889 62 E CA -0.401 56.032 56.400 0.055 0.000 0.789 62 E CB 1.961 31.748 29.700 0.144 0.000 1.221 62 E HN 0.699 nan 8.360 nan 0.000 0.414 63 Q N 2.617 122.449 119.800 0.053 0.000 2.170 63 Q HA -0.101 4.241 4.340 0.003 0.000 0.203 63 Q C -0.013 176.037 176.000 0.083 0.000 0.976 63 Q CA 1.419 57.254 55.803 0.054 0.000 0.858 63 Q CB 0.126 28.886 28.738 0.036 0.000 0.907 63 Q HN 0.396 nan 8.270 nan 0.000 0.433 64 N N 0.388 119.141 118.700 0.087 0.000 2.451 64 N HA 0.099 4.841 4.740 0.003 0.000 0.264 64 N C -1.059 174.517 175.510 0.111 0.000 1.167 64 N CA -0.505 52.591 53.050 0.077 0.000 0.898 64 N CB 0.139 38.652 38.487 0.044 0.000 1.176 64 N HN 0.133 nan 8.380 nan 0.000 0.507 65 F N 1.805 121.754 119.950 -0.002 0.000 2.623 65 F HA 0.064 4.593 4.527 0.003 0.000 0.383 65 F C 0.162 175.971 175.800 0.015 0.000 1.077 65 F CA -0.160 57.840 58.000 0.000 0.000 1.268 65 F CB 0.254 39.245 39.000 -0.016 0.000 1.053 65 F HN 0.069 nan 8.300 nan 0.000 0.571 66 N N 7.538 125.800 118.700 -0.729 0.000 2.448 66 N HA 0.462 5.204 4.740 0.003 0.000 0.279 66 N C -2.981 171.944 175.510 -0.975 0.000 1.025 66 N CA -2.297 50.308 53.050 -0.741 0.000 0.898 66 N CB 1.513 39.819 38.487 -0.302 0.000 1.303 66 N HN 0.198 nan 8.380 nan 0.000 0.495 67 P HA 0.176 nan 4.420 nan 0.000 0.269 67 P C -1.071 176.147 177.300 -0.137 0.000 1.215 67 P CA -0.449 62.393 63.100 -0.430 0.000 0.780 67 P CB 0.572 32.231 31.700 -0.069 0.000 0.898 68 A N 2.853 125.690 122.820 0.028 0.000 2.621 68 A HA 0.191 4.512 4.320 0.003 0.000 0.329 68 A C 0.993 178.595 177.584 0.030 0.000 1.458 68 A CA -0.427 51.627 52.037 0.030 0.000 1.052 68 A CB -0.426 18.623 19.000 0.081 0.000 1.142 68 A HN 0.442 nan 8.150 nan 0.000 0.523 69 K N 0.924 121.316 120.400 -0.014 0.000 2.400 69 K HA 0.058 4.379 4.320 0.003 0.000 0.194 69 K C 1.494 178.050 176.600 -0.073 0.000 1.033 69 K CA 0.686 56.950 56.287 -0.039 0.000 1.021 69 K CB 0.434 32.907 32.500 -0.045 0.000 0.808 69 K HN 0.663 nan 8.250 nan 0.000 0.505 70 R N 0.530 121.008 120.500 -0.037 0.000 1.889 70 R HA 0.310 4.652 4.340 0.003 0.000 0.134 70 R C -0.111 176.244 176.300 0.090 0.000 2.065 70 R CA 0.062 56.143 56.100 -0.032 0.000 1.705 70 R CB -0.189 30.094 30.300 -0.029 0.000 1.387 70 R HN 0.010 nan 8.270 nan 0.000 0.484 71 A N 2.970 125.826 122.820 0.060 0.000 2.603 71 A HA 0.046 4.368 4.320 0.003 0.000 0.235 71 A C -0.440 177.204 177.584 0.101 0.000 1.035 71 A CA 0.882 52.944 52.037 0.042 0.000 0.755 71 A CB -0.499 18.490 19.000 -0.018 0.000 0.954 71 A HN 0.686 nan 8.150 nan 0.000 0.511 72 H N 0.704 119.737 119.070 -0.061 0.000 3.003 72 H HA 0.640 5.198 4.556 0.003 0.000 0.327 72 H C -3.283 171.992 175.328 -0.089 0.000 1.353 72 H CA -1.643 54.376 56.048 -0.050 0.000 1.142 72 H CB 0.453 30.183 29.762 -0.054 0.000 1.864 72 H HN 0.520 nan 8.280 nan 0.000 0.529 73 P HA 0.489 nan 4.420 nan 0.000 0.282 73 P C -0.930 176.195 177.300 -0.293 0.000 1.249 73 P CA -0.513 62.418 63.100 -0.281 0.000 0.806 73 P CB 1.335 32.851 31.700 -0.307 0.000 0.984 74 A N 2.677 125.228 122.820 -0.448 0.000 2.319 74 A HA 0.636 4.958 4.320 0.003 0.000 0.310 74 A C -0.997 176.319 177.584 -0.446 0.000 1.152 74 A CA -0.585 51.268 52.037 -0.306 0.000 0.783 74 A CB 0.294 19.233 19.000 -0.101 0.000 1.184 74 A HN 0.376 nan 8.150 nan 0.000 0.474 75 F N 1.165 121.084 119.950 -0.052 0.000 2.420 75 F HA 0.391 4.919 4.527 0.002 0.000 0.342 75 F C 0.025 175.881 175.800 0.093 0.000 1.113 75 F CA -0.345 57.690 58.000 0.059 0.000 1.059 75 F CB 1.156 40.235 39.000 0.133 0.000 1.128 75 F HN 0.613 nan 8.300 nan 0.000 0.475 76 Y N 2.838 123.248 120.300 0.184 0.000 2.335 76 Y HA 0.533 5.084 4.550 0.002 0.000 0.331 76 Y C -0.678 175.266 175.900 0.073 0.000 1.094 76 Y CA -0.385 57.774 58.100 0.098 0.000 1.253 76 Y CB 0.774 39.265 38.460 0.051 0.000 1.203 76 Y HN 0.318 nan 8.280 nan 0.000 0.508 77 V N 7.847 127.571 119.914 -0.317 0.000 2.487 77 V HA 0.264 4.386 4.120 0.003 0.000 0.298 77 V C -0.298 175.677 176.094 -0.199 0.000 1.028 77 V CA -1.157 60.990 62.300 -0.255 0.000 0.860 77 V CB 1.662 33.269 31.823 -0.359 0.000 0.991 77 V HN 0.667 nan 8.190 nan 0.000 0.427 78 L N 4.547 125.745 121.223 -0.042 0.000 2.367 78 L HA 0.344 4.686 4.340 0.003 0.000 0.275 78 L C 0.740 177.601 176.870 -0.014 0.000 1.129 78 L CA -0.232 54.621 54.840 0.022 0.000 0.839 78 L CB 0.447 42.534 42.059 0.047 0.000 1.133 78 L HN 0.778 nan 8.230 nan 0.000 0.453 79 K N 2.614 123.023 120.400 0.016 0.000 3.162 79 K HA -0.230 4.092 4.320 0.003 0.000 0.268 79 K C 0.718 177.356 176.600 0.064 0.000 1.062 79 K CA 0.449 56.757 56.287 0.036 0.000 0.769 79 K CB -1.327 31.195 32.500 0.036 0.000 1.274 79 K HN 0.657 nan 8.250 nan 0.000 0.478 80 I N 0.124 120.731 120.570 0.061 0.000 2.248 80 I HA -0.320 3.851 4.170 0.003 0.000 0.248 80 I C 1.423 177.665 176.117 0.208 0.000 1.107 80 I CA 1.980 63.381 61.300 0.168 0.000 1.373 80 I CB 0.045 38.129 38.000 0.140 0.000 1.055 80 I HN 0.427 nan 8.210 nan 0.000 0.418 81 D N 0.045 120.508 120.400 0.105 0.000 2.224 81 D HA -0.221 4.421 4.640 0.003 0.000 0.205 81 D C 1.865 178.177 176.300 0.021 0.000 0.965 81 D CA 1.100 55.128 54.000 0.046 0.000 0.852 81 D CB -0.124 40.691 40.800 0.024 0.000 0.947 81 D HN 0.598 nan 8.370 nan 0.000 0.494 82 E N -0.042 120.189 120.200 0.051 0.000 2.112 82 E HA -0.137 4.214 4.350 0.003 0.000 0.190 82 E C 1.917 178.554 176.600 0.062 0.000 0.979 82 E CA 0.173 56.594 56.400 0.035 0.000 0.814 82 E CB -0.039 29.686 29.700 0.042 0.000 0.762 82 E HN 0.097 nan 8.360 nan 0.000 0.460 83 F N 2.209 122.127 119.950 -0.054 0.000 2.102 83 F HA -0.164 4.365 4.527 0.002 0.000 0.298 83 F C 2.245 177.985 175.800 -0.100 0.000 1.105 83 F CA 1.924 59.876 58.000 -0.080 0.000 1.239 83 F CB -0.284 38.671 39.000 -0.076 0.000 0.991 83 F HN -0.140 nan 8.300 nan 0.000 0.474 84 K N 0.050 120.362 120.400 -0.147 0.000 2.032 84 K HA -0.259 4.063 4.320 0.003 0.000 0.209 84 K C 2.229 178.589 176.600 -0.400 0.000 1.048 84 K CA 1.940 57.941 56.287 -0.477 0.000 0.927 84 K CB -0.341 31.820 32.500 -0.564 0.000 0.712 84 K HN 0.427 nan 8.250 nan 0.000 0.441 85 Q N 0.068 119.725 119.800 -0.239 0.000 2.062 85 Q HA -0.218 4.123 4.340 0.003 0.000 0.209 85 Q C 1.995 177.876 176.000 -0.199 0.000 0.996 85 Q CA 1.808 57.502 55.803 -0.181 0.000 0.859 85 Q CB -0.053 28.621 28.738 -0.108 0.000 0.920 85 Q HN 0.317 nan 8.270 nan 0.000 0.415 86 E N 0.352 120.427 120.200 -0.208 0.000 2.153 86 E HA -0.144 4.208 4.350 0.003 0.000 0.194 86 E C 2.044 178.481 176.600 -0.271 0.000 0.988 86 E CA 0.810 57.090 56.400 -0.201 0.000 0.811 86 E CB -0.152 29.454 29.700 -0.157 0.000 0.746 86 E HN 0.411 nan 8.360 nan 0.000 0.466 87 L N 0.023 121.003 121.223 -0.406 0.000 2.072 87 L HA -0.080 4.262 4.340 0.003 0.000 0.205 87 L C 2.529 179.254 176.870 -0.241 0.000 1.079 87 L CA 0.700 55.313 54.840 -0.378 0.000 0.752 87 L CB -0.393 41.368 42.059 -0.498 0.000 0.906 87 L HN 0.074 nan 8.230 nan 0.000 0.436 88 I N 0.112 120.538 120.570 -0.241 0.000 2.163 88 I HA -0.339 3.833 4.170 0.003 0.000 0.243 88 I C 2.638 178.678 176.117 -0.128 0.000 1.085 88 I CA 1.411 62.608 61.300 -0.171 0.000 1.347 88 I CB -0.286 37.609 38.000 -0.175 0.000 1.044 88 I HN 0.202 nan 8.210 nan 0.000 0.408 89 K N 0.507 120.830 120.400 -0.129 0.000 2.144 89 K HA -0.269 4.053 4.320 0.003 0.000 0.209 89 K C 1.737 178.285 176.600 -0.087 0.000 1.047 89 K CA 1.695 57.924 56.287 -0.098 0.000 0.927 89 K CB -0.073 32.370 32.500 -0.095 0.000 0.716 89 K HN 0.437 nan 8.250 nan 0.000 0.454 90 Q N -1.245 118.493 119.800 -0.103 0.000 2.322 90 Q HA 0.103 4.444 4.340 0.003 0.000 0.203 90 Q C 0.620 176.581 176.000 -0.065 0.000 0.923 90 Q CA 0.390 56.142 55.803 -0.084 0.000 0.949 90 Q CB 0.912 29.587 28.738 -0.105 0.000 1.039 90 Q HN 0.533 nan 8.270 nan 0.000 0.496 91 G N 1.009 109.770 108.800 -0.066 0.000 2.148 91 G HA2 -0.230 3.732 3.960 0.003 0.000 0.254 91 G HA3 -0.230 3.732 3.960 0.003 0.000 0.254 91 G C 0.114 174.992 174.900 -0.037 0.000 0.981 91 G CA -0.336 44.736 45.100 -0.047 0.000 0.670 91 G HN 0.284 nan 8.290 nan 0.000 0.528 92 I N 1.297 121.840 120.570 -0.045 0.000 2.496 92 I HA 0.216 4.388 4.170 0.003 0.000 0.285 92 I C 0.950 177.055 176.117 -0.019 0.000 1.080 92 I CA -0.631 60.665 61.300 -0.008 0.000 1.404 92 I CB 1.012 39.016 38.000 0.006 0.000 1.403 92 I HN 0.264 nan 8.210 nan 0.000 0.539 93 E N 5.730 125.937 120.200 0.011 0.000 2.344 93 E HA 0.286 4.638 4.350 0.003 0.000 0.270 93 E C -0.898 175.728 176.600 0.043 0.000 1.021 93 E CA -0.268 56.138 56.400 0.010 0.000 0.887 93 E CB 1.215 30.926 29.700 0.020 0.000 0.997 93 E HN 0.485 nan 8.360 nan 0.000 0.429 94 V N 2.947 122.862 119.914 0.000 0.000 2.680 94 V HA 0.597 4.718 4.120 0.003 0.000 0.309 94 V C -0.497 175.633 176.094 0.060 0.000 1.052 94 V CA -0.781 61.540 62.300 0.036 0.000 0.908 94 V CB 1.561 33.243 31.823 -0.235 0.000 1.001 94 V HN 0.566 nan 8.190 nan 0.000 0.431 95 I N 4.120 124.790 120.570 0.167 0.000 2.390 95 I HA 0.411 4.582 4.170 0.003 0.000 0.283 95 I C -0.351 175.823 176.117 0.095 0.000 1.016 95 I CA -0.415 60.974 61.300 0.147 0.000 1.151 95 I CB 1.248 39.385 38.000 0.229 0.000 1.293 95 I HN 0.665 nan 8.210 nan 0.000 0.458 96 D N 5.197 125.607 120.400 0.017 0.000 2.368 96 D HA 0.111 4.753 4.640 0.003 0.000 0.240 96 D C -0.481 175.680 176.300 -0.231 0.000 1.169 96 D CA 0.531 54.465 54.000 -0.109 0.000 0.906 96 D CB 1.433 42.173 40.800 -0.100 0.000 1.187 96 D HN 0.451 nan 8.370 nan 0.000 0.435 97 D N 0.019 120.157 120.400 -0.437 0.000 2.788 97 D HA 0.094 4.736 4.640 0.003 0.000 0.247 97 D C -0.378 175.659 176.300 -0.438 0.000 1.236 97 D CA -0.383 53.411 54.000 -0.342 0.000 0.898 97 D CB 0.715 41.341 40.800 -0.290 0.000 1.401 97 D HN 0.375 nan 8.370 nan 0.000 0.549 98 H N 1.969 121.051 119.070 0.020 0.000 2.592 98 H HA 0.243 4.801 4.556 0.003 0.000 0.279 98 H C 1.163 176.508 175.328 0.028 0.000 1.089 98 H CA 0.079 56.140 56.048 0.021 0.000 1.150 98 H CB 1.106 30.880 29.762 0.021 0.000 1.575 98 H HN 0.454 nan 8.280 nan 0.000 0.547 99 A N 0.996 123.872 122.820 0.094 0.000 2.067 99 A HA -0.036 4.286 4.320 0.003 0.000 0.217 99 A C 1.526 179.150 177.584 0.067 0.000 1.156 99 A CA 0.433 52.521 52.037 0.085 0.000 0.683 99 A CB -0.004 19.044 19.000 0.080 0.000 0.808 99 A HN 0.105 nan 8.150 nan 0.000 0.455 100 R N 0.504 121.037 120.500 0.055 0.000 2.272 100 R HA 0.266 4.608 4.340 0.003 0.000 0.323 100 R C -2.235 174.094 176.300 0.049 0.000 1.002 100 R CA -1.853 54.275 56.100 0.046 0.000 0.900 100 R CB 1.156 31.479 30.300 0.038 0.000 1.151 100 R HN 0.144 nan 8.270 nan 0.000 0.507 101 P HA 0.022 nan 4.420 nan 0.000 0.231 101 P C -0.113 177.217 177.300 0.050 0.000 1.168 101 P CA 0.580 63.715 63.100 0.057 0.000 0.779 101 P CB 0.478 32.208 31.700 0.050 0.000 0.844 102 D N -0.653 119.774 120.400 0.045 0.000 2.355 102 D HA 0.049 4.691 4.640 0.003 0.000 0.218 102 D C 0.327 176.656 176.300 0.049 0.000 1.004 102 D CA 0.569 54.596 54.000 0.045 0.000 0.880 102 D CB 0.232 41.057 40.800 0.043 0.000 0.911 102 D HN 0.025 nan 8.370 nan 0.000 0.528 103 V N 1.190 121.129 119.914 0.043 0.000 2.656 103 V HA 0.360 4.482 4.120 0.003 0.000 0.307 103 V C -0.012 176.093 176.094 0.017 0.000 1.051 103 V CA -0.899 61.420 62.300 0.031 0.000 0.893 103 V CB 2.605 34.445 31.823 0.028 0.000 0.999 103 V HN -0.129 nan 8.190 nan 0.000 0.426 104 I N 5.604 126.179 120.570 0.009 0.000 2.385 104 I HA 0.708 4.880 4.170 0.003 0.000 0.294 104 I C 0.183 176.293 176.117 -0.011 0.000 0.988 104 I CA -0.293 61.015 61.300 0.014 0.000 1.265 104 I CB 1.188 39.215 38.000 0.045 0.000 1.388 104 I HN 0.782 nan 8.210 nan 0.000 0.480 105 R N 5.564 126.047 120.500 -0.028 0.000 2.712 105 R HA 0.708 5.049 4.340 0.003 0.000 0.272 105 R C -1.882 174.366 176.300 -0.087 0.000 1.032 105 R CA -0.835 55.212 56.100 -0.087 0.000 0.874 105 R CB 1.661 31.863 30.300 -0.164 0.000 1.256 105 R HN 0.519 nan 8.270 nan 0.000 0.468 106 F N -1.491 118.305 119.950 -0.257 0.000 2.713 106 F HA 0.664 5.192 4.527 0.002 0.000 0.311 106 F C -2.044 173.576 175.800 -0.300 0.000 1.141 106 F CA -1.360 56.429 58.000 -0.351 0.000 0.939 106 F CB 1.010 39.940 39.000 -0.117 0.000 1.325 106 F HN 0.391 nan 8.300 nan 0.000 0.453 107 Y N 1.433 121.872 120.300 0.232 0.000 2.487 107 Y HA 0.761 5.313 4.550 0.004 0.000 0.337 107 Y C 0.080 176.141 175.900 0.269 0.000 1.076 107 Y CA -1.274 56.874 58.100 0.080 0.000 1.115 107 Y CB 1.828 40.258 38.460 -0.050 0.000 1.235 107 Y HN 0.725 nan 8.280 nan 0.000 0.468 108 V N -1.849 118.300 119.914 0.392 0.000 3.102 108 V HA 0.806 4.928 4.120 0.003 0.000 0.312 108 V C -0.595 175.604 176.094 0.176 0.000 1.135 108 V CA -0.965 61.536 62.300 0.335 0.000 1.022 108 V CB 1.966 34.083 31.823 0.490 0.000 1.056 108 V HN 0.669 nan 8.190 nan 0.000 0.436 109 S N 1.952 117.696 115.700 0.073 0.000 2.489 109 S HA 0.536 5.007 4.470 0.003 0.000 0.291 109 S C -0.610 173.802 174.600 -0.313 0.000 1.151 109 S CA -0.453 57.714 58.200 -0.056 0.000 1.082 109 S CB 1.140 64.305 63.200 -0.060 0.000 1.019 109 S HN 1.141 nan 8.310 nan 0.000 0.492 110 D N 2.271 122.393 120.400 -0.464 0.000 2.414 110 D HA 0.198 4.840 4.640 0.003 0.000 0.251 110 D C -2.065 173.682 176.300 -0.921 0.000 1.252 110 D CA -1.658 51.611 54.000 -1.218 0.000 0.999 110 D CB -0.503 39.807 40.800 -0.818 0.000 1.093 110 D HN 0.129 nan 8.370 nan 0.000 0.515 111 P HA -0.003 nan 4.420 nan 0.000 0.228 111 P C 0.165 177.002 177.300 -0.771 0.000 1.151 111 P CA 0.942 63.484 63.100 -0.930 0.000 0.770 111 P CB -0.095 30.958 31.700 -1.079 0.000 0.786 112 F N -2.616 117.296 119.950 -0.063 0.000 2.678 112 F HA 0.469 4.998 4.527 0.003 0.000 0.305 112 F C 1.728 177.669 175.800 0.234 0.000 1.090 112 F CA 0.157 58.208 58.000 0.084 0.000 1.272 112 F CB -0.534 38.431 39.000 -0.060 0.000 1.060 112 F HN -0.051 nan 8.300 nan 0.000 0.576 113 G N 0.215 109.101 108.800 0.144 0.000 2.175 113 G HA2 -0.259 3.702 3.960 0.003 0.000 0.244 113 G HA3 -0.259 3.702 3.960 0.003 0.000 0.244 113 G C 0.016 174.998 174.900 0.136 0.000 0.982 113 G CA -0.490 44.678 45.100 0.113 0.000 0.641 113 G HN 0.267 nan 8.290 nan 0.000 0.527 114 N N 0.633 119.467 118.700 0.223 0.000 2.497 114 N HA 0.264 5.005 4.740 0.003 0.000 0.268 114 N C 0.587 176.161 175.510 0.107 0.000 1.171 114 N CA -0.118 53.056 53.050 0.208 0.000 0.948 114 N CB 0.995 39.679 38.487 0.328 0.000 1.069 114 N HN 0.582 nan 8.380 nan 0.000 0.460 115 R N 2.534 123.068 120.500 0.056 0.000 2.491 115 R HA 0.228 4.570 4.340 0.003 0.000 0.283 115 R C -0.575 175.752 176.300 0.045 0.000 1.072 115 R CA 0.038 56.120 56.100 -0.031 0.000 1.048 115 R CB 0.347 30.520 30.300 -0.212 0.000 0.983 115 R HN 0.421 nan 8.270 nan 0.000 0.450 116 I N 3.232 123.825 120.570 0.039 0.000 2.582 116 I HA 0.268 4.439 4.170 0.003 0.000 0.292 116 I C -0.399 175.652 176.117 -0.111 0.000 1.066 116 I CA -0.594 60.744 61.300 0.063 0.000 1.053 116 I CB 1.765 39.839 38.000 0.123 0.000 1.241 116 I HN 0.773 nan 8.210 nan 0.000 0.421 117 E N 4.811 124.942 120.200 -0.115 0.000 2.183 117 E HA 0.620 4.972 4.350 0.003 0.000 0.271 117 E C -1.618 174.673 176.600 -0.515 0.000 0.919 117 E CA -0.318 55.991 56.400 -0.152 0.000 0.781 117 E CB 1.605 31.446 29.700 0.235 0.000 1.140 117 E HN 0.273 nan 8.360 nan 0.000 0.402 121 N N 3.027 121.790 118.700 0.105 0.000 2.454 121 N HA 0.061 4.802 4.740 0.003 0.000 0.254 121 N C -0.499 175.063 175.510 0.086 0.000 1.228 121 N CA 0.336 53.468 53.050 0.138 0.000 0.900 121 N CB 0.527 39.133 38.487 0.199 0.000 1.089 121 N HN 0.329 nan 8.380 nan 0.000 0.449 122 K N 1.807 122.246 120.400 0.066 0.000 2.326 122 K HA 0.101 4.422 4.320 0.003 0.000 0.275 122 K C 0.034 176.669 176.600 0.058 0.000 1.018 122 K CA -0.237 56.083 56.287 0.055 0.000 0.962 122 K CB 0.478 33.007 32.500 0.048 0.000 0.953 122 K HN 0.456 nan 8.250 nan 0.000 0.475 123 N N 0.000 118.730 118.700 0.051 0.000 1.763 123 N HA 0.000 4.742 4.740 0.003 0.000 0.220 123 N CA 0.000 53.077 53.050 0.045 0.000 0.885 123 N CB 0.000 38.512 38.487 0.042 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667