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 2zv3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGHTQLEPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.464 176.300 0.273 0.000 1.140 1 M CA 0.000 55.407 55.300 0.178 0.000 0.988 1 M CB 0.000 32.758 32.600 0.264 0.000 1.302 2 K N 1.475 121.970 120.400 0.158 0.000 2.597 2 K HA 0.827 5.146 4.320 -0.001 0.000 0.282 2 K C -1.845 174.754 176.600 -0.002 0.000 0.975 2 K CA -0.935 55.481 56.287 0.216 0.000 0.867 2 K CB 3.119 35.717 32.500 0.165 0.000 1.465 2 K HN 0.742 nan 8.250 nan 0.000 0.417 3 M N 2.702 122.350 119.600 0.081 0.000 2.383 3 M HA 0.404 4.883 4.480 -0.001 0.000 0.325 3 M C -1.728 174.597 176.300 0.043 0.000 1.092 3 M CA -0.898 54.368 55.300 -0.057 0.000 0.961 3 M CB 2.093 34.622 32.600 -0.119 0.000 1.672 3 M HN 0.538 nan 8.290 nan 0.000 0.438 4 V N 5.182 125.100 119.914 0.007 0.000 2.435 4 V HA 0.474 4.594 4.120 -0.001 0.000 0.290 4 V C -0.609 175.500 176.094 0.025 0.000 1.030 4 V CA -0.651 61.662 62.300 0.023 0.000 0.881 4 V CB 1.810 33.637 31.823 0.008 0.000 0.983 4 V HN 0.695 nan 8.190 nan 0.000 0.445 5 V N 5.872 125.805 119.914 0.032 0.000 2.370 5 V HA 0.439 4.559 4.120 -0.001 0.000 0.283 5 V C -0.181 175.924 176.094 0.017 0.000 1.023 5 V CA -0.601 61.717 62.300 0.031 0.000 0.857 5 V CB 1.804 33.649 31.823 0.038 0.000 0.985 5 V HN 0.589 nan 8.190 nan 0.000 0.443 6 V N 6.216 126.140 119.914 0.017 0.000 2.347 6 V HA 0.481 4.601 4.120 -0.001 0.000 0.280 6 V C -0.166 175.933 176.094 0.009 0.000 1.021 6 V CA -0.433 61.872 62.300 0.009 0.000 0.847 6 V CB 1.449 33.281 31.823 0.015 0.000 0.990 6 V HN 0.575 nan 8.190 nan 0.000 0.444 7 I N 4.684 125.256 120.570 0.003 0.000 2.404 7 I HA 0.487 4.657 4.170 -0.001 0.000 0.293 7 I C 0.519 176.637 176.117 0.002 0.000 0.992 7 I CA -0.667 60.634 61.300 0.002 0.000 1.149 7 I CB 1.865 39.864 38.000 -0.001 0.000 1.315 7 I HN 0.543 nan 8.210 nan 0.000 0.446 8 R N 3.342 123.845 120.500 0.005 0.000 2.491 8 R HA 0.065 4.404 4.340 -0.001 0.000 0.283 8 R C 0.456 176.760 176.300 0.006 0.000 1.072 8 R CA 0.017 56.122 56.100 0.007 0.000 1.048 8 R CB 0.561 30.867 30.300 0.009 0.000 0.983 8 R HN 0.448 nan 8.270 nan 0.000 0.450 9 N N 1.075 119.778 118.700 0.006 0.000 2.204 9 N HA -0.041 4.698 4.740 -0.001 0.000 0.219 9 N C -0.320 175.195 175.510 0.008 0.000 1.151 9 N CA 0.067 53.120 53.050 0.006 0.000 0.867 9 N CB 0.551 39.040 38.487 0.004 0.000 1.043 9 N HN 0.580 nan 8.380 nan 0.000 0.516 10 D N -0.857 119.550 120.400 0.010 0.000 2.431 10 D HA 0.031 4.670 4.640 -0.001 0.000 0.213 10 D C 0.888 177.197 176.300 0.014 0.000 1.130 10 D CA -0.022 53.984 54.000 0.011 0.000 0.834 10 D CB -0.031 40.775 40.800 0.011 0.000 0.985 10 D HN 0.255 nan 8.370 nan 0.000 0.504 11 L N 0.176 121.410 121.223 0.017 0.000 2.667 11 L HA 0.324 4.663 4.340 -0.001 0.000 0.232 11 L C 1.477 178.365 176.870 0.030 0.000 1.138 11 L CA 0.265 55.119 54.840 0.024 0.000 0.921 11 L CB 0.139 42.214 42.059 0.026 0.000 1.180 11 L HN 0.169 nan 8.230 nan 0.000 0.487 12 G N 0.667 109.481 108.800 0.023 0.000 2.187 12 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.261 12 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.261 12 G C 0.417 175.333 174.900 0.026 0.000 1.000 12 G CA 0.082 45.197 45.100 0.025 0.000 0.718 12 G HN 0.314 nan 8.290 nan 0.000 0.519 13 M N 0.989 120.602 119.600 0.021 0.000 2.252 13 M HA 0.345 4.825 4.480 -0.001 0.000 0.348 13 M C 1.452 177.756 176.300 0.006 0.000 1.334 13 M CA 0.801 56.109 55.300 0.013 0.000 1.071 13 M CB 0.340 32.944 32.600 0.007 0.000 1.763 13 M HN 0.269 nan 8.290 nan 0.000 0.452 14 G N 2.544 111.345 108.800 0.001 0.000 2.616 14 G HA2 0.161 4.120 3.960 -0.001 0.000 0.268 14 G HA3 0.161 4.120 3.960 -0.001 0.000 0.268 14 G C 0.524 175.418 174.900 -0.009 0.000 1.213 14 G CA -0.595 44.503 45.100 -0.003 0.000 0.926 14 G HN 0.820 nan 8.290 nan 0.000 0.523 15 K N 0.010 120.404 120.400 -0.010 0.000 2.074 15 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 15 K C 2.634 179.221 176.600 -0.021 0.000 1.048 15 K CA 1.544 57.823 56.287 -0.014 0.000 0.926 15 K CB -0.283 32.210 32.500 -0.012 0.000 0.713 15 K HN 0.498 nan 8.250 nan 0.000 0.444 16 G N 1.536 110.322 108.800 -0.022 0.000 2.402 16 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 16 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 16 G C 1.526 176.402 174.900 -0.039 0.000 1.162 16 G CA 0.834 45.916 45.100 -0.030 0.000 0.777 16 G HN 0.129 nan 8.290 nan 0.000 0.539 17 K N 0.369 120.749 120.400 -0.033 0.000 2.032 17 K HA 0.028 4.347 4.320 -0.001 0.000 0.209 17 K C 2.569 179.143 176.600 -0.044 0.000 1.048 17 K CA 1.327 57.593 56.287 -0.035 0.000 0.927 17 K CB -0.413 32.073 32.500 -0.023 0.000 0.712 17 K HN 0.338 nan 8.250 nan 0.000 0.441 18 M N -0.516 119.064 119.600 -0.034 0.000 2.108 18 M HA -0.182 4.297 4.480 -0.001 0.000 0.261 18 M C 2.026 178.293 176.300 -0.054 0.000 1.066 18 M CA 1.478 56.757 55.300 -0.035 0.000 1.107 18 M CB -0.274 32.313 32.600 -0.021 0.000 1.356 18 M HN -0.045 nan 8.290 nan 0.000 0.406 19 V N 0.365 120.245 119.914 -0.057 0.000 2.343 19 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 19 V C 2.614 178.634 176.094 -0.123 0.000 1.051 19 V CA 2.022 64.281 62.300 -0.069 0.000 1.036 19 V CB -1.222 30.568 31.823 -0.055 0.000 0.654 19 V HN 0.519 nan 8.190 nan 0.000 0.451 20 A N -0.842 121.885 122.820 -0.155 0.000 1.855 20 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 20 A C 2.201 179.480 177.584 -0.508 0.000 1.191 20 A CA 1.425 53.281 52.037 -0.301 0.000 0.613 20 A CB -0.463 18.414 19.000 -0.206 0.000 0.829 20 A HN 0.499 nan 8.150 nan 0.000 0.442 21 Q N -0.419 119.225 119.800 -0.260 0.000 2.084 21 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 21 Q C 2.225 178.161 176.000 -0.106 0.000 0.978 21 Q CA 1.639 57.357 55.803 -0.142 0.000 0.844 21 Q CB -1.121 27.603 28.738 -0.023 0.000 0.898 21 Q HN 0.647 nan 8.270 nan 0.000 0.426 22 G N 0.479 109.227 108.800 -0.088 0.000 2.442 22 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 22 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 22 G C 1.503 176.374 174.900 -0.047 0.000 1.141 22 G CA 1.017 46.092 45.100 -0.042 0.000 0.763 22 G HN 0.491 nan 8.290 nan 0.000 0.554 23 G N 0.089 108.812 108.800 -0.129 0.000 2.421 23 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 23 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 23 G C 1.623 176.502 174.900 -0.035 0.000 1.171 23 G CA 1.152 46.185 45.100 -0.111 0.000 0.775 23 G HN 0.485 nan 8.290 nan 0.000 0.543 24 H N 0.998 120.076 119.070 0.012 0.000 2.353 24 H HA 0.040 4.596 4.556 -0.001 0.000 0.300 24 H C 2.919 178.261 175.328 0.022 0.000 1.090 24 H CA 1.134 57.190 56.048 0.013 0.000 1.327 24 H CB -0.841 28.922 29.762 0.002 0.000 1.383 24 H HN 0.382 nan 8.280 nan 0.000 0.508 25 A N 1.227 124.123 122.820 0.126 0.000 1.877 25 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 25 A C 2.711 180.347 177.584 0.087 0.000 1.186 25 A CA 1.461 53.548 52.037 0.083 0.000 0.620 25 A CB -0.896 18.135 19.000 0.052 0.000 0.822 25 A HN 0.292 nan 8.150 nan 0.000 0.443 26 I N -0.108 120.512 120.570 0.083 0.000 2.163 26 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 26 I C 2.270 178.473 176.117 0.144 0.000 1.085 26 I CA 1.041 62.404 61.300 0.106 0.000 1.347 26 I CB -0.286 37.774 38.000 0.100 0.000 1.044 26 I HN 0.271 nan 8.210 nan 0.000 0.408 27 I N 0.451 121.097 120.570 0.126 0.000 2.179 27 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 27 I C 2.613 178.848 176.117 0.197 0.000 1.088 27 I CA 1.607 62.997 61.300 0.150 0.000 1.357 27 I CB -1.181 36.891 38.000 0.120 0.000 1.051 27 I HN 0.294 nan 8.210 nan 0.000 0.409 28 E N 0.804 121.089 120.200 0.141 0.000 2.077 28 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 28 E C 2.291 178.953 176.600 0.104 0.000 0.989 28 E CA 1.393 57.860 56.400 0.111 0.000 0.800 28 E CB -0.206 29.539 29.700 0.076 0.000 0.746 28 E HN 0.453 nan 8.360 nan 0.000 0.452 29 A N 0.614 123.494 122.820 0.100 0.000 1.930 29 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 29 A C 2.070 179.675 177.584 0.036 0.000 1.175 29 A CA 0.997 53.066 52.037 0.054 0.000 0.627 29 A CB -0.736 18.280 19.000 0.028 0.000 0.815 29 A HN 0.274 nan 8.150 nan 0.000 0.443 30 F N 0.766 120.690 119.950 -0.044 0.000 2.095 30 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 30 F C 1.883 177.679 175.800 -0.006 0.000 1.104 30 F CA 1.823 59.800 58.000 -0.039 0.000 1.232 30 F CB -0.274 38.761 39.000 0.059 0.000 0.987 30 F HN 0.138 nan 8.300 nan 0.000 0.475 31 L N -0.072 121.208 121.223 0.096 0.000 2.083 31 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 31 L C 2.131 178.946 176.870 -0.091 0.000 1.083 31 L CA 1.700 56.533 54.840 -0.011 0.000 0.752 31 L CB -0.811 41.308 42.059 0.100 0.000 0.899 31 L HN 0.180 nan 8.230 nan 0.000 0.433 32 D N 0.026 120.392 120.400 -0.055 0.000 2.144 32 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 32 D C 2.135 178.367 176.300 -0.113 0.000 0.978 32 D CA 1.277 55.242 54.000 -0.057 0.000 0.833 32 D CB 0.211 41.001 40.800 -0.016 0.000 0.961 32 D HN 0.226 nan 8.370 nan 0.000 0.470 33 A N 0.242 122.957 122.820 -0.175 0.000 1.968 33 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 33 A C 2.118 179.552 177.584 -0.251 0.000 1.169 33 A CA 1.018 52.926 52.037 -0.215 0.000 0.638 33 A CB -0.350 18.486 19.000 -0.273 0.000 0.812 33 A HN 0.123 nan 8.150 nan 0.000 0.446 34 K N -0.349 119.837 120.400 -0.357 0.000 2.148 34 K HA -0.162 4.158 4.320 -0.001 0.000 0.204 34 K C 2.265 178.765 176.600 -0.167 0.000 1.050 34 K CA 1.549 57.642 56.287 -0.322 0.000 0.942 34 K CB -0.106 32.142 32.500 -0.420 0.000 0.724 34 K HN 0.719 nan 8.250 nan 0.000 0.446 35 R N 0.217 120.639 120.500 -0.130 0.000 2.173 35 R HA 0.024 4.363 4.340 -0.001 0.000 0.208 35 R C 1.518 177.777 176.300 -0.068 0.000 1.035 35 R CA 0.847 56.900 56.100 -0.078 0.000 1.004 35 R CB -0.034 30.233 30.300 -0.055 0.000 0.917 35 R HN -0.072 nan 8.270 nan 0.000 0.462 36 K N 0.047 120.399 120.400 -0.081 0.000 2.361 36 K HA 0.057 4.377 4.320 -0.001 0.000 0.196 36 K C -0.045 176.515 176.600 -0.067 0.000 1.039 36 K CA 0.367 56.613 56.287 -0.068 0.000 1.001 36 K CB 0.247 32.705 32.500 -0.070 0.000 0.795 36 K HN 0.078 nan 8.250 nan 0.000 0.495 37 N N -0.553 118.099 118.700 -0.081 0.000 3.506 37 N HA 0.071 4.810 4.740 -0.001 0.000 0.174 37 N C -2.747 172.718 175.510 -0.074 0.000 1.488 37 N CA -0.838 52.172 53.050 -0.067 0.000 0.834 37 N CB 0.789 39.238 38.487 -0.064 0.000 1.677 37 N HN -0.258 nan 8.380 nan 0.000 0.654 38 P HA -0.105 nan 4.420 nan 0.000 0.215 38 P C 1.349 178.637 177.300 -0.020 0.000 1.157 38 P CA 1.077 64.143 63.100 -0.057 0.000 0.874 38 P CB 0.405 32.082 31.700 -0.037 0.000 0.790 39 R N -0.278 120.217 120.500 -0.008 0.000 2.083 39 R HA -0.051 4.289 4.340 -0.001 0.000 0.237 39 R C 2.265 178.583 176.300 0.031 0.000 1.137 39 R CA 1.840 57.949 56.100 0.014 0.000 0.951 39 R CB -1.860 28.445 30.300 0.009 0.000 0.851 39 R HN 0.177 nan 8.270 nan 0.000 0.434 40 A N 0.717 123.546 122.820 0.015 0.000 1.972 40 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 40 A C 2.505 180.140 177.584 0.084 0.000 1.169 40 A CA 1.488 53.545 52.037 0.032 0.000 0.635 40 A CB -0.487 18.507 19.000 -0.010 0.000 0.810 40 A HN 0.110 nan 8.150 nan 0.000 0.446 41 V N 0.631 120.578 119.914 0.055 0.000 2.343 41 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 41 V C 2.130 178.396 176.094 0.287 0.000 1.051 41 V CA 2.194 64.588 62.300 0.155 0.000 1.036 41 V CB -0.769 31.041 31.823 -0.022 0.000 0.654 41 V HN 0.509 nan 8.190 nan 0.000 0.451 42 D N -0.228 120.273 120.400 0.168 0.000 2.117 42 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 42 D C 2.182 178.570 176.300 0.147 0.000 0.987 42 D CA 1.547 55.637 54.000 0.150 0.000 0.829 42 D CB -0.079 40.775 40.800 0.090 0.000 0.961 42 D HN 0.491 nan 8.370 nan 0.000 0.460 43 E N 0.172 120.458 120.200 0.143 0.000 2.051 43 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 43 E C 1.879 178.593 176.600 0.189 0.000 0.991 43 E CA 0.942 57.420 56.400 0.130 0.000 0.799 43 E CB -0.414 29.352 29.700 0.110 0.000 0.748 43 E HN 0.335 nan 8.360 nan 0.000 0.449 44 W N 0.947 122.273 121.300 0.044 0.000 2.317 44 W HA -0.208 4.451 4.660 -0.000 0.000 0.318 44 W C 1.778 178.333 176.519 0.059 0.000 1.227 44 W CA 2.097 59.474 57.345 0.054 0.000 1.269 44 W CB -0.705 28.800 29.460 0.076 0.000 1.155 44 W HN 0.137 nan 8.180 nan 0.000 0.484 45 L N 0.404 121.685 121.223 0.095 0.000 2.012 45 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 45 L C 2.785 179.582 176.870 -0.122 0.000 1.073 45 L CA 1.981 56.740 54.840 -0.134 0.000 0.748 45 L CB -1.009 41.081 42.059 0.051 0.000 0.891 45 L HN -0.015 nan 8.230 nan 0.000 0.431 46 R N 0.246 120.733 120.500 -0.022 0.000 2.105 46 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 46 R C 1.654 177.926 176.300 -0.047 0.000 1.135 46 R CA 1.318 57.404 56.100 -0.024 0.000 0.967 46 R CB -0.347 29.960 30.300 0.013 0.000 0.861 46 R HN 0.502 nan 8.270 nan 0.000 0.442 47 E N -0.198 119.976 120.200 -0.043 0.000 2.463 47 E HA 0.052 4.401 4.350 -0.001 0.000 0.191 47 E C 0.503 177.041 176.600 -0.104 0.000 1.083 47 E CA 0.307 56.681 56.400 -0.043 0.000 0.872 47 E CB 0.420 30.128 29.700 0.013 0.000 0.966 47 E HN 0.560 nan 8.360 nan 0.000 0.491 48 G N 2.594 111.284 108.800 -0.183 0.000 2.130 48 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.216 48 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.216 48 G C 0.237 174.905 174.900 -0.386 0.000 0.999 48 G CA 0.035 45.001 45.100 -0.224 0.000 0.686 48 G HN 0.468 nan 8.290 nan 0.000 0.515 49 Q N -0.929 118.432 119.800 -0.731 0.000 2.402 49 Q HA -0.288 4.052 4.340 -0.001 0.000 0.356 49 Q C 0.405 176.040 176.000 -0.609 0.000 1.344 49 Q CA 1.637 56.469 55.803 -1.618 0.000 1.062 49 Q CB -1.299 26.257 28.738 -1.969 0.000 1.268 49 Q HN 0.846 nan 8.270 nan 0.000 0.383 50 K N 1.492 121.817 120.400 -0.125 0.000 2.524 50 K HA 0.017 4.336 4.320 -0.001 0.000 0.279 50 K C -0.665 176.139 176.600 0.340 0.000 0.993 50 K CA 0.590 56.951 56.287 0.124 0.000 1.030 50 K CB 0.527 33.111 32.500 0.138 0.000 0.891 50 K HN 0.374 nan 8.250 nan 0.000 0.488 51 K N 2.752 123.275 120.400 0.205 0.000 2.427 51 K HA 0.374 4.694 4.320 -0.001 0.000 0.252 51 K C -1.480 175.188 176.600 0.113 0.000 0.931 51 K CA -0.971 55.441 56.287 0.209 0.000 0.793 51 K CB 2.431 35.051 32.500 0.201 0.000 1.211 51 K HN 0.221 nan 8.250 nan 0.000 0.426 52 V N 2.709 122.678 119.914 0.092 0.000 2.495 52 V HA 0.352 4.471 4.120 -0.001 0.000 0.298 52 V C -0.597 175.520 176.094 0.038 0.000 1.031 52 V CA -0.952 61.380 62.300 0.053 0.000 0.871 52 V CB 1.874 33.723 31.823 0.043 0.000 0.988 52 V HN 0.471 nan 8.190 nan 0.000 0.432 53 V N 5.965 125.894 119.914 0.025 0.000 2.347 53 V HA 0.549 4.668 4.120 -0.001 0.000 0.280 53 V C 0.075 176.170 176.094 0.002 0.000 1.021 53 V CA -0.393 61.916 62.300 0.015 0.000 0.847 53 V CB 1.505 33.336 31.823 0.013 0.000 0.990 53 V HN 0.755 nan 8.190 nan 0.000 0.444 54 V N 2.969 122.879 119.914 -0.007 0.000 3.166 54 V HA 0.841 4.960 4.120 -0.001 0.000 0.317 54 V C -0.521 175.561 176.094 -0.021 0.000 1.136 54 V CA -1.005 61.282 62.300 -0.023 0.000 1.035 54 V CB 2.062 33.856 31.823 -0.047 0.000 1.110 54 V HN 0.917 nan 8.190 nan 0.000 0.450 55 K N 0.910 121.294 120.400 -0.027 0.000 2.443 55 K HA 0.896 5.215 4.320 -0.001 0.000 0.251 55 K C -1.055 175.533 176.600 -0.021 0.000 0.972 55 K CA -0.717 55.560 56.287 -0.018 0.000 0.833 55 K CB 2.336 34.830 32.500 -0.010 0.000 1.317 55 K HN 1.185 nan 8.250 nan 0.000 0.441 56 V N -1.658 118.252 119.914 -0.008 0.000 3.102 56 V HA 0.491 4.610 4.120 -0.001 0.000 0.312 56 V C -0.829 175.270 176.094 0.008 0.000 1.135 56 V CA -1.000 61.300 62.300 0.001 0.000 1.022 56 V CB 1.820 33.650 31.823 0.011 0.000 1.056 56 V HN 0.936 nan 8.190 nan 0.000 0.436 57 N N 0.919 119.628 118.700 0.014 0.000 2.282 57 N HA 0.440 5.180 4.740 -0.001 0.000 0.240 57 N C -0.369 175.150 175.510 0.015 0.000 1.182 57 N CA 0.380 53.438 53.050 0.013 0.000 0.874 57 N CB 0.753 39.248 38.487 0.013 0.000 1.126 57 N HN 1.044 nan 8.380 nan 0.000 0.516 58 S N -2.140 113.571 115.700 0.018 0.000 2.587 58 S HA 0.215 4.684 4.470 -0.001 0.000 0.269 58 S C 0.412 175.023 174.600 0.019 0.000 1.154 58 S CA -0.907 57.304 58.200 0.018 0.000 0.824 58 S CB 1.801 65.013 63.200 0.019 0.000 1.118 58 S HN 0.066 nan 8.310 nan 0.000 0.462 59 E N 1.238 121.448 120.200 0.017 0.000 2.077 59 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 59 E C 1.783 178.398 176.600 0.024 0.000 0.989 59 E CA 1.385 57.795 56.400 0.016 0.000 0.800 59 E CB -0.201 29.506 29.700 0.012 0.000 0.746 59 E HN 0.653 nan 8.360 nan 0.000 0.452 60 K N 0.768 121.183 120.400 0.025 0.000 2.034 60 K HA -0.286 4.034 4.320 -0.001 0.000 0.214 60 K C 2.195 178.820 176.600 0.042 0.000 1.051 60 K CA 2.106 58.411 56.287 0.031 0.000 0.931 60 K CB -0.195 32.321 32.500 0.027 0.000 0.715 60 K HN 0.150 nan 8.250 nan 0.000 0.446 61 E N 0.237 120.462 120.200 0.042 0.000 2.106 61 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 61 E C 2.135 178.771 176.600 0.060 0.000 0.984 61 E CA 0.840 57.273 56.400 0.054 0.000 0.806 61 E CB -0.054 29.677 29.700 0.051 0.000 0.750 61 E HN 0.286 nan 8.360 nan 0.000 0.458 62 L N 1.003 122.255 121.223 0.048 0.000 2.017 62 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 62 L C 2.114 179.033 176.870 0.082 0.000 1.073 62 L CA 1.638 56.509 54.840 0.051 0.000 0.745 62 L CB -0.306 41.769 42.059 0.027 0.000 0.894 62 L HN 0.229 nan 8.230 nan 0.000 0.432 63 I N -0.481 120.134 120.570 0.075 0.000 2.226 63 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 63 I C 2.009 178.211 176.117 0.142 0.000 1.100 63 I CA 1.259 62.627 61.300 0.113 0.000 1.374 63 I CB -0.632 37.413 38.000 0.075 0.000 1.057 63 I HN 0.288 nan 8.210 nan 0.000 0.413 64 D N 1.040 121.497 120.400 0.095 0.000 2.123 64 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 64 D C 2.224 178.576 176.300 0.086 0.000 0.992 64 D CA 1.227 55.274 54.000 0.079 0.000 0.833 64 D CB -0.173 40.666 40.800 0.064 0.000 0.954 64 D HN 0.176 nan 8.370 nan 0.000 0.455 65 I N 0.304 120.937 120.570 0.105 0.000 2.226 65 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 65 I C 2.271 178.453 176.117 0.107 0.000 1.100 65 I CA 1.001 62.363 61.300 0.104 0.000 1.374 65 I CB -0.998 37.059 38.000 0.096 0.000 1.057 65 I HN 0.075 nan 8.210 nan 0.000 0.413 66 Y N 2.057 122.367 120.300 0.017 0.000 2.145 66 Y HA -0.224 4.326 4.550 -0.001 0.000 0.286 66 Y C 2.362 178.267 175.900 0.007 0.000 1.145 66 Y CA 1.986 60.092 58.100 0.009 0.000 1.148 66 Y CB -0.663 37.802 38.460 0.008 0.000 0.981 66 Y HN 0.252 nan 8.280 nan 0.000 0.507 67 N N -0.132 118.553 118.700 -0.025 0.000 2.069 67 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 67 N C 1.866 177.297 175.510 -0.130 0.000 1.031 67 N CA 1.351 54.334 53.050 -0.112 0.000 0.852 67 N CB -0.224 38.265 38.487 0.003 0.000 1.018 67 N HN 0.253 nan 8.380 nan 0.000 0.423 68 K N 0.712 121.076 120.400 -0.059 0.000 2.113 68 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 68 K C 1.951 178.503 176.600 -0.080 0.000 1.047 68 K CA 1.355 57.614 56.287 -0.047 0.000 0.928 68 K CB -0.068 32.432 32.500 -0.001 0.000 0.716 68 K HN 0.171 nan 8.250 nan 0.000 0.446 69 A N 0.782 123.533 122.820 -0.115 0.000 1.930 69 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 69 A C 1.955 179.426 177.584 -0.189 0.000 1.175 69 A CA 1.074 53.032 52.037 -0.133 0.000 0.627 69 A CB -0.262 18.664 19.000 -0.123 0.000 0.815 69 A HN 0.121 nan 8.150 nan 0.000 0.443 70 R N 0.535 120.856 120.500 -0.299 0.000 2.073 70 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 70 R C 2.511 178.719 176.300 -0.153 0.000 1.120 70 R CA 1.656 57.594 56.100 -0.270 0.000 0.967 70 R CB -1.249 28.831 30.300 -0.366 0.000 0.862 70 R HN 0.699 nan 8.270 nan 0.000 0.436 71 S N 0.756 116.379 115.700 -0.128 0.000 2.500 71 S HA -0.044 4.426 4.470 -0.001 0.000 0.239 71 S C 1.259 175.820 174.600 -0.066 0.000 0.989 71 S CA 0.843 58.995 58.200 -0.080 0.000 0.951 71 S CB 0.049 63.211 63.200 -0.062 0.000 0.759 71 S HN 0.201 nan 8.310 nan 0.000 0.523 72 E N 0.422 120.578 120.200 -0.074 0.000 2.481 72 E HA 0.230 4.579 4.350 -0.001 0.000 0.198 72 E C 1.264 177.829 176.600 -0.059 0.000 1.027 72 E CA 0.493 56.859 56.400 -0.057 0.000 0.900 72 E CB 0.393 30.063 29.700 -0.050 0.000 0.993 72 E HN 0.674 nan 8.360 nan 0.000 0.482 73 G N 1.812 110.568 108.800 -0.073 0.000 2.136 73 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.242 73 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.242 73 G C 0.255 175.113 174.900 -0.071 0.000 0.989 73 G CA 0.267 45.327 45.100 -0.068 0.000 0.682 73 G HN 0.175 nan 8.290 nan 0.000 0.522 74 L N 0.554 121.728 121.223 -0.081 0.000 2.375 74 L HA 0.441 4.780 4.340 -0.001 0.000 0.271 74 L C -1.746 175.073 176.870 -0.085 0.000 1.107 74 L CA -2.231 52.561 54.840 -0.080 0.000 0.806 74 L CB 0.864 42.879 42.059 -0.074 0.000 1.146 74 L HN -0.120 nan 8.230 nan 0.000 0.447 75 P HA 0.122 nan 4.420 nan 0.000 0.268 75 P C -0.948 176.323 177.300 -0.048 0.000 1.205 75 P CA -0.339 62.717 63.100 -0.074 0.000 0.771 75 P CB 0.613 32.248 31.700 -0.109 0.000 0.858 76 C N -0.145 119.160 119.300 0.009 0.000 3.259 76 C HA 0.884 5.343 4.460 -0.001 0.000 0.344 76 C C -0.965 174.158 174.990 0.222 0.000 1.401 76 C CA -0.595 58.479 59.018 0.094 0.000 1.219 76 C CB 1.251 29.036 27.740 0.075 0.000 1.521 76 C HN 0.686 nan 8.230 nan 0.000 0.455 77 S N 0.134 116.000 115.700 0.275 0.000 2.588 77 S HA 0.828 5.298 4.470 -0.001 0.000 0.269 77 S C -1.491 173.083 174.600 -0.043 0.000 1.157 77 S CA -0.498 57.794 58.200 0.154 0.000 0.824 77 S CB 1.566 64.810 63.200 0.074 0.000 1.126 77 S HN 2.061 nan 8.310 nan 0.000 0.464 78 I N 1.621 122.015 120.570 -0.293 0.000 2.571 78 I HA 0.549 4.718 4.170 -0.001 0.000 0.289 78 I C -1.844 174.155 176.117 -0.198 0.000 1.115 78 I CA -1.092 59.991 61.300 -0.361 0.000 1.045 78 I CB 1.264 38.783 38.000 -0.802 0.000 1.238 78 I HN 0.704 nan 8.210 nan 0.000 0.424 79 I N 6.910 127.422 120.570 -0.098 0.000 2.437 79 I HA 0.474 4.644 4.170 -0.001 0.000 0.298 79 I C -0.023 176.071 176.117 -0.038 0.000 0.984 79 I CA -0.522 60.754 61.300 -0.040 0.000 1.214 79 I CB 1.582 39.604 38.000 0.037 0.000 1.365 79 I HN 0.625 nan 8.210 nan 0.000 0.469 80 R N 3.304 123.783 120.500 -0.034 0.000 2.393 80 R HA 0.342 4.681 4.340 -0.001 0.000 0.315 80 R C -1.223 175.072 176.300 -0.009 0.000 0.952 80 R CA -0.572 55.513 56.100 -0.025 0.000 0.842 80 R CB 1.184 31.462 30.300 -0.036 0.000 1.163 80 R HN 0.579 nan 8.270 nan 0.000 0.450 81 D N 3.166 123.571 120.400 0.009 0.000 2.274 81 D HA 0.295 4.934 4.640 -0.001 0.000 0.239 81 D C -0.321 175.986 176.300 0.010 0.000 1.104 81 D CA -0.127 53.885 54.000 0.020 0.000 0.840 81 D CB 1.564 42.386 40.800 0.037 0.000 1.100 81 D HN 0.653 nan 8.370 nan 0.000 0.477 82 A N 3.086 125.907 122.820 0.001 0.000 2.555 82 A HA 0.442 4.761 4.320 -0.001 0.000 0.233 82 A C 1.118 178.713 177.584 0.017 0.000 1.060 82 A CA 0.234 52.273 52.037 0.002 0.000 0.759 82 A CB -0.110 18.885 19.000 -0.007 0.000 0.995 82 A HN 0.727 nan 8.150 nan 0.000 0.506 83 G N 0.431 109.247 108.800 0.027 0.000 2.115 83 G HA2 0.009 3.968 3.960 -0.001 0.000 0.244 83 G HA3 0.009 3.968 3.960 -0.001 0.000 0.244 83 G C 0.935 175.887 174.900 0.086 0.000 1.105 83 G CA 0.753 45.885 45.100 0.054 0.000 0.893 83 G HN 1.022 nan 8.290 nan 0.000 0.443 84 H N 1.955 121.027 119.070 0.003 0.000 2.254 84 H HA -0.108 4.447 4.556 -0.001 0.000 0.294 84 H C 1.431 176.761 175.328 0.003 0.000 1.071 84 H CA 1.957 58.007 56.048 0.004 0.000 1.228 84 H CB -0.160 29.604 29.762 0.004 0.000 1.358 84 H HN 0.598 nan 8.280 nan 0.000 0.495 85 T N -1.337 113.395 114.554 0.297 0.000 2.908 85 T HA 0.249 4.598 4.350 -0.001 0.000 0.290 85 T C 0.953 175.697 174.700 0.073 0.000 1.034 85 T CA -0.404 61.794 62.100 0.163 0.000 1.010 85 T CB 1.845 70.770 68.868 0.096 0.000 1.068 85 T HN 0.497 nan 8.240 nan 0.000 0.481 86 Q N 1.220 121.050 119.800 0.050 0.000 2.576 86 Q HA 0.012 4.351 4.340 -0.001 0.000 0.218 86 Q C 0.714 176.725 176.000 0.018 0.000 0.983 86 Q CA 1.101 56.921 55.803 0.029 0.000 0.920 86 Q CB -0.713 28.038 28.738 0.022 0.000 0.973 86 Q HN 0.751 nan 8.270 nan 0.000 0.528 87 L N 0.548 121.780 121.223 0.015 0.000 2.872 87 L HA 0.391 4.730 4.340 -0.001 0.000 0.245 87 L C -0.032 176.834 176.870 -0.007 0.000 1.211 87 L CA -0.231 54.609 54.840 -0.000 0.000 1.013 87 L CB 0.184 42.237 42.059 -0.010 0.000 1.326 87 L HN 0.280 nan 8.230 nan 0.000 0.525 88 E N 1.113 121.317 120.200 0.007 0.000 2.363 88 E HA 0.374 4.723 4.350 -0.001 0.000 0.281 88 E C -2.760 173.853 176.600 0.022 0.000 0.953 88 E CA -1.554 54.849 56.400 0.006 0.000 0.778 88 E CB 2.790 32.485 29.700 -0.008 0.000 1.220 88 E HN -0.207 nan 8.360 nan 0.000 0.431 89 P HA 0.214 nan 4.420 nan 0.000 0.274 89 P C 0.184 177.499 177.300 0.025 0.000 1.246 89 P CA -0.155 62.955 63.100 0.017 0.000 0.795 89 P CB 0.817 32.523 31.700 0.009 0.000 1.006 90 G N 0.238 109.050 108.800 0.019 0.000 2.653 90 G HA2 0.508 4.468 3.960 -0.001 0.000 0.265 90 G HA3 0.508 4.468 3.960 -0.001 0.000 0.265 90 G C -0.410 174.500 174.900 0.017 0.000 1.237 90 G CA -0.091 45.022 45.100 0.020 0.000 0.946 90 G HN 0.776 nan 8.290 nan 0.000 0.522 91 T N -2.550 112.013 114.554 0.016 0.000 2.894 91 T HA 0.530 4.879 4.350 -0.001 0.000 0.309 91 T C -0.472 174.229 174.700 0.003 0.000 1.208 91 T CA -0.873 61.234 62.100 0.012 0.000 1.016 91 T CB 1.407 70.289 68.868 0.022 0.000 1.192 91 T HN 0.357 nan 8.240 nan 0.000 0.491 92 L N 3.329 124.549 121.223 -0.006 0.000 2.342 92 L HA 0.313 4.652 4.340 -0.001 0.000 0.285 92 L C 1.789 178.655 176.870 -0.006 0.000 1.095 92 L CA -0.444 54.385 54.840 -0.019 0.000 0.843 92 L CB 0.758 42.797 42.059 -0.033 0.000 1.201 92 L HN 1.120 nan 8.230 nan 0.000 0.445 93 T N -0.639 113.916 114.554 0.001 0.000 3.039 93 T HA 0.375 4.724 4.350 -0.001 0.000 0.250 93 T C 0.595 175.299 174.700 0.006 0.000 1.052 93 T CA 0.384 62.490 62.100 0.009 0.000 1.125 93 T CB 0.545 69.426 68.868 0.021 0.000 0.908 93 T HN 0.559 nan 8.240 nan 0.000 0.473 94 A N -0.090 122.731 122.820 0.001 0.000 2.610 94 A HA 0.731 5.050 4.320 -0.001 0.000 0.291 94 A C -1.668 175.914 177.584 -0.004 0.000 1.086 94 A CA -0.712 51.328 52.037 0.004 0.000 0.677 94 A CB 1.745 20.751 19.000 0.010 0.000 1.278 94 A HN 0.257 nan 8.150 nan 0.000 0.414 95 V N -0.102 119.821 119.914 0.015 0.000 2.841 95 V HA 0.828 4.947 4.120 -0.001 0.000 0.310 95 V C -0.102 176.023 176.094 0.052 0.000 1.090 95 V CA 0.047 62.368 62.300 0.035 0.000 0.930 95 V CB 1.926 33.792 31.823 0.072 0.000 1.014 95 V HN 1.799 nan 8.190 nan 0.000 0.425 96 A N 5.206 128.067 122.820 0.069 0.000 2.374 96 A HA 0.934 5.254 4.320 -0.001 0.000 0.305 96 A C -1.196 176.419 177.584 0.053 0.000 1.053 96 A CA -0.440 51.628 52.037 0.052 0.000 0.726 96 A CB 1.135 20.164 19.000 0.049 0.000 1.229 96 A HN 0.716 nan 8.150 nan 0.000 0.431 97 I N 2.006 122.586 120.570 0.017 0.000 2.436 97 I HA 0.691 4.860 4.170 -0.001 0.000 0.289 97 I C 0.628 176.700 176.117 -0.075 0.000 1.010 97 I CA 0.207 61.501 61.300 -0.011 0.000 1.098 97 I CB 2.042 40.041 38.000 -0.001 0.000 1.266 97 I HN 1.232 nan 8.210 nan 0.000 0.434 98 G N 6.868 115.596 108.800 -0.120 0.000 2.422 98 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.607 98 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.607 98 G C -3.248 171.451 174.900 -0.336 0.000 1.270 98 G CA -1.075 43.892 45.100 -0.221 0.000 0.992 98 G HN 0.417 nan 8.290 nan 0.000 0.499 99 P HA 0.522 nan 4.420 nan 0.000 0.274 99 P C -0.533 176.577 177.300 -0.318 0.000 1.231 99 P CA 0.509 63.215 63.100 -0.657 0.000 0.790 99 P CB 1.809 32.743 31.700 -1.275 0.000 0.951 100 E N 0.333 120.408 120.200 -0.208 0.000 2.432 100 E HA 0.175 4.524 4.350 -0.001 0.000 0.279 100 E C -0.783 175.790 176.600 -0.044 0.000 1.099 100 E CA -0.795 55.544 56.400 -0.101 0.000 0.859 100 E CB 1.296 30.942 29.700 -0.091 0.000 1.402 100 E HN 0.343 nan 8.360 nan 0.000 0.451 101 K N 1.112 121.501 120.400 -0.018 0.000 2.524 101 K HA -0.016 4.303 4.320 -0.001 0.000 0.279 101 K C 0.353 176.958 176.600 0.008 0.000 0.993 101 K CA 0.154 56.445 56.287 0.006 0.000 1.030 101 K CB 0.297 32.799 32.500 0.004 0.000 0.891 101 K HN 0.274 nan 8.250 nan 0.000 0.488 102 D N 3.006 123.421 120.400 0.025 0.000 2.116 102 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 102 D C 1.311 177.622 176.300 0.018 0.000 0.998 102 D CA 1.613 55.630 54.000 0.028 0.000 0.836 102 D CB 0.064 40.886 40.800 0.038 0.000 0.951 102 D HN 0.593 nan 8.370 nan 0.000 0.449 103 E N 0.753 120.962 120.200 0.016 0.000 2.048 103 E HA -0.224 4.126 4.350 -0.001 0.000 0.202 103 E C 2.045 178.650 176.600 0.008 0.000 1.021 103 E CA 1.243 57.651 56.400 0.012 0.000 0.825 103 E CB -0.105 29.600 29.700 0.009 0.000 0.756 103 E HN 0.297 nan 8.360 nan 0.000 0.454 104 K N 0.536 120.937 120.400 0.001 0.000 2.020 104 K HA -0.167 4.152 4.320 -0.001 0.000 0.212 104 K C 2.273 178.871 176.600 -0.004 0.000 1.050 104 K CA 1.460 57.743 56.287 -0.006 0.000 0.929 104 K CB -0.303 32.187 32.500 -0.017 0.000 0.714 104 K HN 0.179 nan 8.250 nan 0.000 0.443 105 I N 1.577 122.143 120.570 -0.005 0.000 2.286 105 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 105 I C 1.703 177.829 176.117 0.015 0.000 1.115 105 I CA 1.187 62.485 61.300 -0.003 0.000 1.392 105 I CB -0.456 37.538 38.000 -0.010 0.000 1.065 105 I HN 0.181 nan 8.210 nan 0.000 0.418 106 D N 0.970 121.382 120.400 0.020 0.000 2.178 106 D HA -0.158 4.482 4.640 -0.001 0.000 0.202 106 D C 2.103 178.432 176.300 0.048 0.000 0.974 106 D CA 0.825 54.844 54.000 0.033 0.000 0.841 106 D CB -0.195 40.623 40.800 0.030 0.000 0.953 106 D HN 0.115 nan 8.370 nan 0.000 0.478 107 K N 0.560 120.979 120.400 0.032 0.000 2.152 107 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 107 K C 1.995 178.624 176.600 0.048 0.000 1.048 107 K CA 0.625 56.930 56.287 0.030 0.000 0.933 107 K CB -0.156 32.350 32.500 0.011 0.000 0.721 107 K HN 0.194 nan 8.250 nan 0.000 0.447 108 I N -0.558 120.045 120.570 0.055 0.000 2.556 108 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 108 I C 1.980 178.197 176.117 0.167 0.000 1.105 108 I CA 1.225 62.574 61.300 0.082 0.000 1.436 108 I CB -0.192 37.831 38.000 0.039 0.000 1.139 108 I HN 0.115 nan 8.210 nan 0.000 0.438 109 T N -2.749 111.861 114.554 0.094 0.000 3.054 109 T HA 0.220 4.569 4.350 -0.001 0.000 0.255 109 T C 1.948 176.623 174.700 -0.041 0.000 1.035 109 T CA 0.338 62.439 62.100 0.002 0.000 0.941 109 T CB -0.254 68.595 68.868 -0.032 0.000 1.026 109 T HN 0.247 nan 8.240 nan 0.000 0.533 110 G N 2.616 111.461 108.800 0.076 0.000 2.507 110 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.221 110 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.221 110 G C 1.546 176.482 174.900 0.060 0.000 1.119 110 G CA 1.265 46.403 45.100 0.063 0.000 0.751 110 G HN 0.820 nan 8.290 nan 0.000 0.574 111 H N -0.380 118.696 119.070 0.009 0.000 2.547 111 H HA 0.217 4.772 4.556 -0.001 0.000 0.272 111 H C 0.971 176.305 175.328 0.010 0.000 0.989 111 H CA -0.191 55.862 56.048 0.009 0.000 1.214 111 H CB -0.557 29.209 29.762 0.007 0.000 1.389 111 H HN 0.202 nan 8.280 nan 0.000 0.577 112 L N 2.017 122.943 121.223 -0.494 0.000 2.426 112 L HA 0.129 4.469 4.340 -0.001 0.000 0.271 112 L C 0.316 177.109 176.870 -0.128 0.000 1.169 112 L CA -0.368 54.277 54.840 -0.324 0.000 0.836 112 L CB 0.612 42.483 42.059 -0.314 0.000 1.112 112 L HN -0.065 nan 8.230 nan 0.000 0.465 113 K N 2.693 123.047 120.400 -0.077 0.000 2.237 113 K HA 0.391 4.711 4.320 -0.001 0.000 0.270 113 K C -0.428 176.153 176.600 -0.031 0.000 1.015 113 K CA -0.234 56.031 56.287 -0.036 0.000 0.949 113 K CB 0.608 33.097 32.500 -0.018 0.000 0.976 113 K HN 0.344 nan 8.250 nan 0.000 0.472 114 L N 3.114 124.326 121.223 -0.018 0.000 2.483 114 L HA 0.030 4.369 4.340 -0.001 0.000 0.276 114 L C 0.697 177.561 176.870 -0.009 0.000 1.213 114 L CA -0.510 54.323 54.840 -0.012 0.000 0.843 114 L CB -0.025 42.031 42.059 -0.004 0.000 1.107 114 L HN 0.453 nan 8.230 nan 0.000 0.487 115 L N 0.000 121.219 121.223 -0.007 0.000 2.949 115 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 115 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 115 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502