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 3imo_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMALTVKDVN ILSQYISGVM ARADHHAGNV EEIALALAGA ILWRKDDTNI DATA SEQUENCE KVMAHGADTK NVLWVTINGE RYAFSYNHSS EKIEMRKGNI QGNTIHEFDN DATA SEQUENCE STPLSKLVEI FKGL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.041 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.690 29.762 -0.119 0.000 1.292 1 M N 1.816 121.167 119.600 -0.415 0.000 2.321 1 M HA 0.776 5.245 4.480 -0.018 0.000 0.315 1 M C -1.141 175.105 176.300 -0.090 0.000 1.052 1 M CA -0.723 54.413 55.300 -0.273 0.000 0.936 1 M CB 2.503 34.893 32.600 -0.350 0.000 1.639 1 M HN 0.355 nan 8.290 nan 0.000 0.433 2 A N 3.331 126.125 122.820 -0.042 0.000 2.330 2 A HA 0.801 5.110 4.320 -0.018 0.000 0.313 2 A C -1.517 176.063 177.584 -0.007 0.000 1.124 2 A CA -0.644 51.390 52.037 -0.004 0.000 0.774 2 A CB 1.141 20.142 19.000 0.001 0.000 1.198 2 A HN 0.818 nan 8.150 nan 0.000 0.465 3 L N 2.500 123.721 121.223 -0.004 0.000 2.287 3 L HA 0.676 5.005 4.340 -0.018 0.000 0.287 3 L C -0.299 176.554 176.870 -0.028 0.000 1.022 3 L CA 0.348 55.178 54.840 -0.016 0.000 0.814 3 L CB 1.731 43.776 42.059 -0.023 0.000 1.217 3 L HN 0.553 nan 8.230 nan 0.000 0.420 4 T N 4.773 119.316 114.554 -0.019 0.000 2.743 4 T HA 0.322 4.661 4.350 -0.018 0.000 0.292 4 T C -0.029 174.656 174.700 -0.024 0.000 0.972 4 T CA -0.363 61.727 62.100 -0.018 0.000 0.967 4 T CB 1.058 69.922 68.868 -0.006 0.000 0.926 4 T HN 0.371 nan 8.240 nan 0.000 0.459 5 V N 5.684 125.575 119.914 -0.039 0.000 2.242 5 V HA 0.095 4.204 4.120 -0.018 0.000 0.242 5 V C 1.498 177.588 176.094 -0.007 0.000 1.240 5 V CA 0.219 62.499 62.300 -0.033 0.000 1.211 5 V CB -0.511 31.274 31.823 -0.064 0.000 1.338 5 V HN 0.832 nan 8.190 nan 0.000 0.499 6 K N 1.922 122.322 120.400 -0.000 0.000 2.243 6 K HA 0.021 4.330 4.320 -0.018 0.000 0.201 6 K C 0.390 176.996 176.600 0.009 0.000 1.051 6 K CA 0.988 57.278 56.287 0.005 0.000 0.970 6 K CB 0.293 32.796 32.500 0.005 0.000 0.755 6 K HN 0.925 nan 8.250 nan 0.000 0.465 7 D N -3.229 117.177 120.400 0.011 0.000 2.677 7 D HA 0.035 4.665 4.640 -0.018 0.000 0.298 7 D C 0.620 176.929 176.300 0.016 0.000 1.250 7 D CA -0.735 53.272 54.000 0.012 0.000 0.888 7 D CB 0.774 41.581 40.800 0.011 0.000 1.397 7 D HN -0.308 nan 8.370 nan 0.000 0.461 8 V N 0.135 120.057 119.914 0.014 0.000 2.548 8 V HA -0.138 3.972 4.120 -0.018 0.000 0.249 8 V C 2.113 178.218 176.094 0.018 0.000 1.055 8 V CA 2.009 64.319 62.300 0.015 0.000 1.065 8 V CB -1.161 30.668 31.823 0.010 0.000 0.681 8 V HN 0.677 nan 8.190 nan 0.000 0.462 9 N N 0.820 119.529 118.700 0.016 0.000 2.084 9 N HA -0.172 4.557 4.740 -0.018 0.000 0.190 9 N C 1.580 177.107 175.510 0.028 0.000 1.030 9 N CA 1.673 54.733 53.050 0.017 0.000 0.849 9 N CB -0.168 38.327 38.487 0.014 0.000 1.012 9 N HN 0.286 nan 8.380 nan 0.000 0.423 10 I N 0.480 121.069 120.570 0.031 0.000 2.394 10 I HA -0.130 4.029 4.170 -0.018 0.000 0.251 10 I C 2.120 178.282 176.117 0.076 0.000 1.136 10 I CA 0.571 61.899 61.300 0.046 0.000 1.425 10 I CB -1.368 36.651 38.000 0.031 0.000 1.079 10 I HN 0.298 nan 8.210 nan 0.000 0.425 11 L N 0.596 121.856 121.223 0.062 0.000 2.017 11 L HA -0.139 4.190 4.340 -0.018 0.000 0.208 11 L C 2.570 179.500 176.870 0.100 0.000 1.073 11 L CA 1.816 56.709 54.840 0.089 0.000 0.745 11 L CB -0.681 41.409 42.059 0.051 0.000 0.894 11 L HN 0.036 nan 8.230 nan 0.000 0.432 12 S N -0.652 115.079 115.700 0.052 0.000 2.368 12 S HA -0.211 4.248 4.470 -0.018 0.000 0.225 12 S C 1.845 176.459 174.600 0.024 0.000 1.030 12 S CA 1.480 59.695 58.200 0.025 0.000 0.999 12 S CB -0.292 62.913 63.200 0.009 0.000 0.844 12 S HN 0.586 nan 8.310 nan 0.000 0.459 13 Q N -0.593 119.232 119.800 0.043 0.000 2.124 13 Q HA -0.154 4.175 4.340 -0.018 0.000 0.202 13 Q C 1.937 177.970 176.000 0.055 0.000 0.977 13 Q CA 1.575 57.401 55.803 0.038 0.000 0.850 13 Q CB -0.305 28.462 28.738 0.048 0.000 0.901 13 Q HN 0.679 nan 8.270 nan 0.000 0.429 14 Y N 1.121 121.415 120.300 -0.011 0.000 2.163 14 Y HA -0.186 4.353 4.550 -0.019 0.000 0.288 14 Y C 1.806 177.692 175.900 -0.022 0.000 1.136 14 Y CA 1.291 59.385 58.100 -0.010 0.000 1.147 14 Y CB -0.147 38.311 38.460 -0.004 0.000 0.987 14 Y HN -0.001 nan 8.280 nan 0.000 0.509 15 I N -0.743 119.747 120.570 -0.134 0.000 2.226 15 I HA -0.326 3.833 4.170 -0.018 0.000 0.245 15 I C 2.410 178.397 176.117 -0.215 0.000 1.100 15 I CA 1.561 62.729 61.300 -0.220 0.000 1.374 15 I CB -0.568 37.386 38.000 -0.077 0.000 1.057 15 I HN 0.129 nan 8.210 nan 0.000 0.413 16 S N 0.815 116.434 115.700 -0.134 0.000 2.382 16 S HA -0.134 4.325 4.470 -0.018 0.000 0.228 16 S C 2.131 176.647 174.600 -0.141 0.000 1.027 16 S CA 1.393 59.525 58.200 -0.112 0.000 0.991 16 S CB -0.721 62.439 63.200 -0.066 0.000 0.823 16 S HN 0.654 nan 8.310 nan 0.000 0.469 17 G N 1.227 109.926 108.800 -0.169 0.000 2.418 17 G HA2 -0.146 3.803 3.960 -0.018 0.000 0.217 17 G HA3 -0.146 3.803 3.960 -0.018 0.000 0.217 17 G C 1.448 176.208 174.900 -0.234 0.000 1.158 17 G CA 0.925 45.924 45.100 -0.168 0.000 0.771 17 G HN 0.424 nan 8.290 nan 0.000 0.545 18 V N 1.209 120.894 119.914 -0.381 0.000 2.343 18 V HA -0.155 3.955 4.120 -0.018 0.000 0.247 18 V C 2.934 178.882 176.094 -0.244 0.000 1.051 18 V CA 1.674 63.762 62.300 -0.352 0.000 1.036 18 V CB -0.305 31.247 31.823 -0.451 0.000 0.654 18 V HN 0.274 nan 8.190 nan 0.000 0.451 19 M N -0.393 119.081 119.600 -0.209 0.000 2.229 19 M HA -0.044 4.425 4.480 -0.018 0.000 0.264 19 M C 2.336 178.550 176.300 -0.143 0.000 1.063 19 M CA 1.891 57.095 55.300 -0.160 0.000 1.114 19 M CB -1.373 31.149 32.600 -0.129 0.000 1.387 19 M HN 0.412 nan 8.290 nan 0.000 0.420 20 A N 0.324 123.063 122.820 -0.135 0.000 1.873 20 A HA -0.125 4.185 4.320 -0.018 0.000 0.215 20 A C 2.353 179.863 177.584 -0.124 0.000 1.186 20 A CA 1.239 53.212 52.037 -0.106 0.000 0.616 20 A CB -0.497 18.451 19.000 -0.086 0.000 0.823 20 A HN 0.419 nan 8.150 nan 0.000 0.442 21 R N -0.517 119.881 120.500 -0.170 0.000 2.092 21 R HA -0.053 4.277 4.340 -0.018 0.000 0.231 21 R C 2.454 178.454 176.300 -0.500 0.000 1.119 21 R CA 1.143 57.067 56.100 -0.293 0.000 0.970 21 R CB -0.410 29.771 30.300 -0.198 0.000 0.864 21 R HN 0.513 nan 8.270 nan 0.000 0.440 22 A N 1.224 123.841 122.820 -0.339 0.000 1.898 22 A HA -0.217 4.092 4.320 -0.018 0.000 0.216 22 A C 1.791 179.235 177.584 -0.234 0.000 1.181 22 A CA 1.807 53.653 52.037 -0.319 0.000 0.620 22 A CB -0.500 18.360 19.000 -0.233 0.000 0.819 22 A HN 0.278 nan 8.150 nan 0.000 0.442 23 D N -1.238 119.066 120.400 -0.159 0.000 2.123 23 D HA -0.232 4.397 4.640 -0.018 0.000 0.196 23 D C 1.767 178.039 176.300 -0.045 0.000 0.992 23 D CA 1.829 55.779 54.000 -0.084 0.000 0.833 23 D CB -0.248 40.520 40.800 -0.054 0.000 0.954 23 D HN 0.631 nan 8.370 nan 0.000 0.455 24 H N -0.861 118.097 119.070 -0.186 0.000 2.403 24 H HA -0.010 4.536 4.556 -0.017 0.000 0.298 24 H C 0.810 176.127 175.328 -0.018 0.000 1.059 24 H CA 2.231 58.223 56.048 -0.094 0.000 1.363 24 H CB 0.015 29.748 29.762 -0.049 0.000 1.410 24 H HN 0.464 nan 8.280 nan 0.000 0.528 25 H N -3.234 115.697 119.070 -0.230 0.000 3.483 25 H HA 0.476 5.021 4.556 -0.018 0.000 0.265 25 H C -0.549 174.705 175.328 -0.123 0.000 1.156 25 H CA 0.330 56.222 56.048 -0.260 0.000 1.032 25 H CB -0.402 29.117 29.762 -0.404 0.000 2.767 25 H HN 0.290 nan 8.280 nan 0.000 0.751 26 A N 1.144 123.832 122.820 -0.219 0.000 3.234 26 A HA 0.500 4.809 4.320 -0.018 0.000 0.247 26 A C 1.623 179.129 177.584 -0.130 0.000 0.938 26 A CA 0.093 52.019 52.037 -0.185 0.000 1.039 26 A CB -0.203 18.444 19.000 -0.589 0.000 1.197 26 A HN 0.430 nan 8.150 nan 0.000 0.498 27 G N 0.558 109.326 108.800 -0.054 0.000 2.462 27 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.220 27 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.220 27 G C 1.162 176.061 174.900 -0.003 0.000 1.121 27 G CA 1.305 46.384 45.100 -0.035 0.000 0.758 27 G HN 0.596 nan 8.290 nan 0.000 0.559 28 N N -0.065 118.660 118.700 0.041 0.000 2.550 28 N HA -0.046 4.684 4.740 -0.018 0.000 0.186 28 N C 1.765 177.325 175.510 0.083 0.000 1.110 28 N CA 1.185 54.280 53.050 0.074 0.000 0.912 28 N CB 0.189 38.748 38.487 0.120 0.000 0.968 28 N HN 0.301 nan 8.380 nan 0.000 0.448 29 V N -4.140 115.803 119.914 0.048 0.000 3.330 29 V HA 0.302 4.411 4.120 -0.018 0.000 0.309 29 V C 1.392 177.473 176.094 -0.021 0.000 1.481 29 V CA -0.192 62.138 62.300 0.050 0.000 1.068 29 V CB -0.008 31.878 31.823 0.105 0.000 0.935 29 V HN 0.086 nan 8.190 nan 0.000 0.453 30 E N 1.720 121.890 120.200 -0.050 0.000 2.118 30 E HA -0.258 4.081 4.350 -0.018 0.000 0.195 30 E C 1.899 178.463 176.600 -0.060 0.000 0.992 30 E CA 2.222 58.577 56.400 -0.076 0.000 0.804 30 E CB 0.057 29.713 29.700 -0.074 0.000 0.741 30 E HN 0.855 nan 8.360 nan 0.000 0.458 31 E N 0.077 120.255 120.200 -0.037 0.000 2.051 31 E HA -0.128 4.211 4.350 -0.018 0.000 0.189 31 E C 2.127 178.701 176.600 -0.043 0.000 0.979 31 E CA 0.716 57.094 56.400 -0.037 0.000 0.803 31 E CB -0.073 29.616 29.700 -0.020 0.000 0.761 31 E HN 0.219 nan 8.360 nan 0.000 0.451 32 I N 1.376 121.934 120.570 -0.020 0.000 2.614 32 I HA -0.165 3.995 4.170 -0.018 0.000 0.258 32 I C 2.087 178.157 176.117 -0.079 0.000 1.189 32 I CA 0.644 61.926 61.300 -0.030 0.000 1.462 32 I CB -0.176 37.849 38.000 0.041 0.000 1.092 32 I HN 0.020 nan 8.210 nan 0.000 0.442 33 A N 0.105 122.884 122.820 -0.069 0.000 1.940 33 A HA -0.184 4.125 4.320 -0.018 0.000 0.219 33 A C 2.287 179.791 177.584 -0.132 0.000 1.176 33 A CA 1.711 53.688 52.037 -0.100 0.000 0.631 33 A CB -0.861 18.078 19.000 -0.101 0.000 0.814 33 A HN 0.471 nan 8.150 nan 0.000 0.446 34 L N -1.026 120.126 121.223 -0.118 0.000 2.056 34 L HA -0.190 4.140 4.340 -0.018 0.000 0.207 34 L C 3.128 179.907 176.870 -0.153 0.000 1.078 34 L CA 1.100 55.866 54.840 -0.123 0.000 0.749 34 L CB -0.582 41.416 42.059 -0.101 0.000 0.901 34 L HN 0.452 nan 8.230 nan 0.000 0.433 35 A N -0.016 122.707 122.820 -0.162 0.000 1.933 35 A HA -0.162 4.147 4.320 -0.018 0.000 0.218 35 A C 2.238 179.636 177.584 -0.311 0.000 1.175 35 A CA 1.322 53.236 52.037 -0.205 0.000 0.628 35 A CB -0.648 18.247 19.000 -0.175 0.000 0.814 35 A HN 0.358 nan 8.150 nan 0.000 0.444 36 L N -0.902 120.118 121.223 -0.338 0.000 2.141 36 L HA -0.185 4.145 4.340 -0.018 0.000 0.209 36 L C 3.079 179.705 176.870 -0.407 0.000 1.094 36 L CA 0.899 55.456 54.840 -0.471 0.000 0.763 36 L CB -0.483 41.340 42.059 -0.394 0.000 0.908 36 L HN 0.462 nan 8.230 nan 0.000 0.437 37 A N 0.222 122.883 122.820 -0.264 0.000 1.877 37 A HA -0.128 4.182 4.320 -0.018 0.000 0.216 37 A C 2.388 179.866 177.584 -0.176 0.000 1.186 37 A CA 1.745 53.671 52.037 -0.186 0.000 0.620 37 A CB -1.192 17.735 19.000 -0.121 0.000 0.822 37 A HN 0.432 nan 8.150 nan 0.000 0.443 38 G N -0.670 108.017 108.800 -0.188 0.000 2.402 38 G HA2 0.048 3.997 3.960 -0.018 0.000 0.216 38 G HA3 0.048 3.997 3.960 -0.018 0.000 0.216 38 G C 1.727 176.543 174.900 -0.139 0.000 1.162 38 G CA 1.368 46.377 45.100 -0.152 0.000 0.777 38 G HN 0.780 nan 8.290 nan 0.000 0.539 39 A N 0.663 123.298 122.820 -0.308 0.000 1.898 39 A HA 0.092 4.402 4.320 -0.018 0.000 0.216 39 A C 2.388 179.772 177.584 -0.333 0.000 1.181 39 A CA 1.159 52.942 52.037 -0.424 0.000 0.620 39 A CB -0.327 17.887 19.000 -1.311 0.000 0.819 39 A HN 0.366 nan 8.150 nan 0.000 0.442 40 I N -0.364 119.999 120.570 -0.345 0.000 2.226 40 I HA -0.250 3.910 4.170 -0.018 0.000 0.245 40 I C 2.277 178.406 176.117 0.020 0.000 1.100 40 I CA 1.131 62.385 61.300 -0.077 0.000 1.374 40 I CB -0.259 37.635 38.000 -0.177 0.000 1.057 40 I HN 0.279 nan 8.210 nan 0.000 0.413 41 L N -0.821 120.406 121.223 0.006 0.000 2.141 41 L HA -0.209 4.121 4.340 -0.018 0.000 0.209 41 L C 2.404 179.360 176.870 0.143 0.000 1.094 41 L CA 0.858 55.731 54.840 0.056 0.000 0.763 41 L CB -0.633 41.442 42.059 0.026 0.000 0.908 41 L HN 0.474 nan 8.230 nan 0.000 0.437 42 W N 1.479 122.741 121.300 -0.063 0.000 2.333 42 W HA -0.181 4.468 4.660 -0.018 0.000 0.316 42 W C 2.287 178.817 176.519 0.017 0.000 1.215 42 W CA 1.328 58.652 57.345 -0.034 0.000 1.278 42 W CB -0.127 29.293 29.460 -0.066 0.000 1.154 42 W HN -0.066 nan 8.180 nan 0.000 0.486 43 R N 0.998 121.477 120.500 -0.035 0.000 2.334 43 R HA 0.077 4.406 4.340 -0.018 0.000 0.212 43 R C 0.573 176.850 176.300 -0.039 0.000 0.897 43 R CA 0.213 56.180 56.100 -0.222 0.000 1.056 43 R CB -0.798 29.332 30.300 -0.283 0.000 1.046 43 R HN 0.350 nan 8.270 nan 0.000 0.513 44 K N 1.662 122.087 120.400 0.041 0.000 2.436 44 K HA 0.044 4.353 4.320 -0.018 0.000 0.275 44 K C -0.587 176.046 176.600 0.055 0.000 0.999 44 K CA -0.197 56.133 56.287 0.072 0.000 0.980 44 K CB 0.611 33.161 32.500 0.083 0.000 0.919 44 K HN -0.259 nan 8.250 nan 0.000 0.484 45 D N 1.987 122.427 120.400 0.067 0.000 2.393 45 D HA -0.014 4.615 4.640 -0.018 0.000 0.246 45 D C 0.752 177.084 176.300 0.052 0.000 1.275 45 D CA -0.469 53.563 54.000 0.054 0.000 0.979 45 D CB 0.409 41.245 40.800 0.059 0.000 1.101 45 D HN 0.560 nan 8.370 nan 0.000 0.505 46 D N -0.599 119.825 120.400 0.042 0.000 2.144 46 D HA -0.087 4.542 4.640 -0.018 0.000 0.199 46 D C 0.318 176.640 176.300 0.037 0.000 0.984 46 D CA 0.918 54.939 54.000 0.036 0.000 0.834 46 D CB -0.452 40.364 40.800 0.028 0.000 0.955 46 D HN 0.224 nan 8.370 nan 0.000 0.465 47 T N 2.484 117.063 114.554 0.040 0.000 2.903 47 T HA -0.063 4.276 4.350 -0.018 0.000 0.299 47 T C 0.467 175.195 174.700 0.046 0.000 1.041 47 T CA -0.034 62.090 62.100 0.040 0.000 1.138 47 T CB 0.113 69.009 68.868 0.047 0.000 1.040 47 T HN 0.028 nan 8.240 nan 0.000 0.524 48 N N 2.974 121.695 118.700 0.035 0.000 2.492 48 N HA 0.127 4.856 4.740 -0.018 0.000 0.262 48 N C 0.427 175.965 175.510 0.047 0.000 1.202 48 N CA -0.154 52.915 53.050 0.032 0.000 0.926 48 N CB 0.342 38.839 38.487 0.017 0.000 1.078 48 N HN 0.519 nan 8.380 nan 0.000 0.454 49 I N 1.676 122.271 120.570 0.041 0.000 2.815 49 I HA -0.117 4.042 4.170 -0.018 0.000 0.291 49 I C 0.991 177.121 176.117 0.022 0.000 1.209 49 I CA 0.914 62.241 61.300 0.045 0.000 1.431 49 I CB 0.286 38.282 38.000 -0.007 0.000 1.351 49 I HN 0.169 nan 8.210 nan 0.000 0.585 50 K N 4.847 125.292 120.400 0.076 0.000 2.422 50 K HA 0.660 4.970 4.320 -0.018 0.000 0.251 50 K C -1.511 175.146 176.600 0.095 0.000 0.933 50 K CA -0.792 55.534 56.287 0.064 0.000 0.798 50 K CB 2.782 35.337 32.500 0.093 0.000 1.238 50 K HN 0.238 nan 8.250 nan 0.000 0.428 51 V N 4.066 123.992 119.914 0.020 0.000 2.407 51 V HA 0.376 4.485 4.120 -0.018 0.000 0.291 51 V C -0.494 175.669 176.094 0.115 0.000 1.018 51 V CA -0.812 61.515 62.300 0.045 0.000 0.842 51 V CB 1.446 33.197 31.823 -0.121 0.000 0.996 51 V HN 0.681 nan 8.190 nan 0.000 0.426 52 M N 4.090 123.821 119.600 0.219 0.000 2.238 52 M HA 0.713 5.183 4.480 -0.018 0.000 0.350 52 M C -0.073 176.331 176.300 0.174 0.000 1.138 52 M CA -0.437 54.980 55.300 0.194 0.000 1.040 52 M CB 1.599 34.373 32.600 0.291 0.000 1.639 52 M HN 0.674 nan 8.290 nan 0.000 0.451 53 A N 2.418 125.298 122.820 0.100 0.000 2.311 53 A HA 0.448 4.757 4.320 -0.018 0.000 0.306 53 A C -0.548 177.106 177.584 0.117 0.000 1.189 53 A CA -0.493 51.606 52.037 0.103 0.000 0.791 53 A CB 0.353 19.376 19.000 0.038 0.000 1.172 53 A HN 0.888 nan 8.150 nan 0.000 0.481 54 H N 2.526 121.680 119.070 0.140 0.000 2.476 54 H HA 0.432 4.978 4.556 -0.017 0.000 0.256 54 H C 0.782 176.244 175.328 0.225 0.000 1.321 54 H CA 0.743 56.923 56.048 0.221 0.000 1.056 54 H CB 0.176 30.042 29.762 0.172 0.000 1.643 54 H HN 0.821 nan 8.280 nan 0.000 0.541 55 G N -0.377 108.559 108.800 0.226 0.000 3.755 55 G HA2 0.424 4.373 3.960 -0.018 0.000 0.180 55 G HA3 0.424 4.373 3.960 -0.018 0.000 0.180 55 G C -0.078 174.941 174.900 0.199 0.000 1.374 55 G CA 0.286 45.489 45.100 0.172 0.000 0.860 55 G HN 0.751 nan 8.290 nan 0.000 0.743 56 A N 0.138 123.067 122.820 0.181 0.000 2.297 56 A HA 0.325 4.634 4.320 -0.018 0.000 0.285 56 A C -0.225 177.405 177.584 0.077 0.000 0.984 56 A CA 0.453 52.569 52.037 0.132 0.000 0.520 56 A CB -1.017 18.062 19.000 0.132 0.000 1.614 56 A HN 0.058 nan 8.150 nan 0.000 0.701 57 D N 0.366 120.806 120.400 0.066 0.000 2.411 57 D HA 0.031 4.660 4.640 -0.018 0.000 0.226 57 D C 1.548 177.904 176.300 0.092 0.000 0.988 57 D CA 1.966 56.009 54.000 0.072 0.000 0.938 57 D CB -0.235 40.604 40.800 0.064 0.000 0.883 57 D HN 0.533 nan 8.370 nan 0.000 0.525 58 T N -0.446 114.162 114.554 0.091 0.000 2.983 58 T HA 0.052 4.391 4.350 -0.018 0.000 0.250 58 T C 1.057 175.830 174.700 0.121 0.000 1.037 58 T CA 0.278 62.435 62.100 0.095 0.000 1.142 58 T CB 0.341 69.245 68.868 0.060 0.000 0.876 58 T HN 0.023 nan 8.240 nan 0.000 0.455 59 K N 2.670 123.148 120.400 0.130 0.000 2.765 59 K HA 0.266 4.576 4.320 -0.018 0.000 0.246 59 K C -0.705 175.996 176.600 0.169 0.000 1.254 59 K CA -0.357 56.022 56.287 0.154 0.000 1.219 59 K CB 0.075 32.671 32.500 0.160 0.000 1.747 59 K HN 0.099 nan 8.250 nan 0.000 0.372 60 N N 0.899 119.703 118.700 0.173 0.000 2.530 60 N HA 0.158 4.887 4.740 -0.018 0.000 0.273 60 N C -0.724 174.890 175.510 0.174 0.000 1.173 60 N CA -0.128 53.030 53.050 0.180 0.000 0.967 60 N CB 1.288 39.896 38.487 0.202 0.000 1.109 60 N HN -0.045 nan 8.380 nan 0.000 0.453 61 V N 2.652 122.665 119.914 0.166 0.000 2.525 61 V HA 0.332 4.441 4.120 -0.018 0.000 0.299 61 V C -0.197 175.929 176.094 0.054 0.000 1.034 61 V CA -0.869 61.476 62.300 0.074 0.000 0.863 61 V CB 1.872 33.714 31.823 0.032 0.000 0.999 61 V HN 0.486 nan 8.190 nan 0.000 0.423 62 L N 4.631 125.874 121.223 0.033 0.000 2.292 62 L HA 0.601 4.931 4.340 -0.018 0.000 0.284 62 L C -1.285 175.590 176.870 0.008 0.000 1.065 62 L CA 0.069 54.953 54.840 0.074 0.000 0.806 62 L CB 0.881 43.015 42.059 0.124 0.000 1.175 62 L HN 0.685 nan 8.230 nan 0.000 0.431 63 W N 5.031 126.425 121.300 0.156 0.000 2.587 63 W HA 0.666 5.315 4.660 -0.018 0.000 0.324 63 W C -0.770 175.853 176.519 0.173 0.000 1.040 63 W CA -0.506 56.945 57.345 0.177 0.000 1.222 63 W CB 1.960 31.479 29.460 0.099 0.000 1.381 63 W HN 0.258 nan 8.180 nan 0.000 0.483 64 V N 3.000 123.199 119.914 0.474 0.000 2.971 64 V HA 0.653 4.762 4.120 -0.018 0.000 0.309 64 V C -0.750 175.571 176.094 0.379 0.000 1.130 64 V CA -0.514 62.001 62.300 0.358 0.000 0.964 64 V CB 2.419 34.425 31.823 0.305 0.000 1.029 64 V HN 0.449 nan 8.190 nan 0.000 0.427 65 T N 7.385 122.100 114.554 0.268 0.000 2.795 65 T HA 0.693 5.033 4.350 -0.018 0.000 0.282 65 T C -0.502 174.337 174.700 0.232 0.000 0.980 65 T CA -0.011 62.231 62.100 0.238 0.000 1.012 65 T CB 0.743 69.695 68.868 0.140 0.000 0.936 65 T HN 0.522 nan 8.240 nan 0.000 0.457 66 I N 3.262 124.009 120.570 0.294 0.000 2.478 66 I HA 0.335 4.494 4.170 -0.018 0.000 0.287 66 I C 0.234 176.461 176.117 0.183 0.000 1.042 66 I CA -0.834 60.592 61.300 0.209 0.000 1.067 66 I CB 1.659 39.755 38.000 0.161 0.000 1.233 66 I HN 0.524 nan 8.210 nan 0.000 0.431 67 N N 4.637 123.392 118.700 0.090 0.000 2.721 67 N HA -0.201 4.528 4.740 -0.018 0.000 0.249 67 N C 0.943 176.492 175.510 0.065 0.000 1.072 67 N CA 1.460 54.548 53.050 0.064 0.000 0.710 67 N CB -0.522 37.999 38.487 0.057 0.000 0.993 67 N HN 1.208 nan 8.380 nan 0.000 0.547 68 G N -1.552 107.287 108.800 0.064 0.000 2.179 68 G HA2 -0.302 3.648 3.960 -0.018 0.000 0.260 68 G HA3 -0.302 3.648 3.960 -0.018 0.000 0.260 68 G C -0.229 174.685 174.900 0.023 0.000 0.977 68 G CA 0.693 45.816 45.100 0.038 0.000 0.641 68 G HN 0.469 nan 8.290 nan 0.000 0.533 69 E N 0.364 120.586 120.200 0.038 0.000 2.191 69 E HA 0.475 4.815 4.350 -0.018 0.000 0.274 69 E C 0.485 177.007 176.600 -0.129 0.000 0.948 69 E CA -0.701 55.647 56.400 -0.087 0.000 0.802 69 E CB 1.136 30.738 29.700 -0.163 0.000 1.137 69 E HN 0.425 nan 8.360 nan 0.000 0.397 70 R N 1.860 122.253 120.500 -0.178 0.000 2.410 70 R HA 0.402 4.731 4.340 -0.018 0.000 0.288 70 R C -0.680 175.481 176.300 -0.232 0.000 1.051 70 R CA -0.325 55.777 56.100 0.002 0.000 1.021 70 R CB 0.669 31.068 30.300 0.165 0.000 1.032 70 R HN 0.426 nan 8.270 nan 0.000 0.481 71 Y N -0.178 120.267 120.300 0.242 0.000 2.442 71 Y HA 0.483 5.021 4.550 -0.019 0.000 0.344 71 Y C -0.268 175.549 175.900 -0.137 0.000 0.976 71 Y CA -0.870 57.246 58.100 0.026 0.000 1.040 71 Y CB 2.359 40.849 38.460 0.051 0.000 1.228 71 Y HN 0.641 nan 8.280 nan 0.000 0.451 72 A N 3.819 126.383 122.820 -0.427 0.000 2.318 72 A HA 0.829 5.139 4.320 -0.018 0.000 0.317 72 A C -1.623 175.621 177.584 -0.566 0.000 1.159 72 A CA -0.506 51.030 52.037 -0.835 0.000 0.799 72 A CB 0.238 18.421 19.000 -1.362 0.000 1.194 72 A HN 0.613 nan 8.150 nan 0.000 0.479 73 F N 1.908 121.728 119.950 -0.218 0.000 2.482 73 F HA 0.650 5.169 4.527 -0.014 0.000 0.331 73 F C 0.783 176.577 175.800 -0.011 0.000 1.115 73 F CA 0.062 58.051 58.000 -0.018 0.000 0.955 73 F CB 2.557 41.605 39.000 0.080 0.000 1.136 73 F HN 0.681 nan 8.300 nan 0.000 0.452 74 S N 1.745 117.565 115.700 0.201 0.000 2.570 74 S HA 0.529 4.988 4.470 -0.018 0.000 0.270 74 S C -1.917 172.838 174.600 0.258 0.000 1.149 74 S CA -0.868 57.449 58.200 0.193 0.000 0.837 74 S CB 1.632 64.889 63.200 0.095 0.000 1.124 74 S HN 0.536 nan 8.310 nan 0.000 0.465 75 Y N 2.381 122.766 120.300 0.142 0.000 2.330 75 Y HA 0.585 5.126 4.550 -0.014 0.000 0.336 75 Y C -0.265 175.721 175.900 0.144 0.000 1.036 75 Y CA -0.848 57.338 58.100 0.144 0.000 1.125 75 Y CB 1.183 39.731 38.460 0.147 0.000 1.194 75 Y HN 0.864 nan 8.280 nan 0.000 0.469 76 N N 5.058 123.451 118.700 -0.511 0.000 2.485 76 N HA 0.033 4.762 4.740 -0.018 0.000 0.243 76 N C 0.627 175.617 175.510 -0.866 0.000 0.987 76 N CA -0.226 52.532 53.050 -0.485 0.000 0.940 76 N CB 0.259 38.570 38.487 -0.293 0.000 1.122 76 N HN 0.950 nan 8.380 nan 0.000 0.509 77 H N 1.384 120.109 119.070 -0.575 0.000 2.555 77 H HA 0.037 4.584 4.556 -0.015 0.000 0.269 77 H C 0.765 176.006 175.328 -0.146 0.000 0.988 77 H CA 0.266 56.113 56.048 -0.335 0.000 1.178 77 H CB 0.336 30.123 29.762 0.042 0.000 1.373 77 H HN 0.390 nan 8.280 nan 0.000 0.588 78 S N 1.109 116.505 115.700 -0.508 0.000 2.412 78 S HA -0.092 4.367 4.470 -0.018 0.000 0.223 78 S C 2.243 176.741 174.600 -0.171 0.000 1.048 78 S CA 0.789 58.815 58.200 -0.289 0.000 0.954 78 S CB -0.201 62.811 63.200 -0.314 0.000 0.840 78 S HN 0.635 nan 8.310 nan 0.000 0.503 79 S N 0.550 116.131 115.700 -0.198 0.000 2.496 79 S HA 0.163 4.622 4.470 -0.018 0.000 0.224 79 S C 0.318 174.869 174.600 -0.082 0.000 0.996 79 S CA 0.640 58.768 58.200 -0.120 0.000 0.927 79 S CB -0.566 62.563 63.200 -0.119 0.000 0.774 79 S HN 0.608 nan 8.310 nan 0.000 0.524 80 E N 0.564 120.677 120.200 -0.145 0.000 2.340 80 E HA -0.154 4.185 4.350 -0.018 0.000 0.240 80 E C -0.846 175.824 176.600 0.117 0.000 1.154 80 E CA 0.501 56.908 56.400 0.012 0.000 0.717 80 E CB -1.453 28.333 29.700 0.145 0.000 1.250 80 E HN 0.649 nan 8.360 nan 0.000 0.386 81 K N 0.088 120.477 120.400 -0.020 0.000 2.435 81 K HA 0.559 4.869 4.320 -0.018 0.000 0.251 81 K C -0.205 176.509 176.600 0.189 0.000 0.954 81 K CA -0.925 55.435 56.287 0.122 0.000 0.820 81 K CB 1.768 34.294 32.500 0.042 0.000 1.292 81 K HN -0.005 nan 8.250 nan 0.000 0.436 82 I N 2.584 123.353 120.570 0.331 0.000 2.352 82 I HA 0.083 4.242 4.170 -0.018 0.000 0.290 82 I C 0.124 176.422 176.117 0.302 0.000 1.036 82 I CA -0.066 61.462 61.300 0.381 0.000 1.336 82 I CB 0.683 38.960 38.000 0.463 0.000 1.407 82 I HN 0.384 nan 8.210 nan 0.000 0.497 83 E N 7.076 127.384 120.200 0.180 0.000 2.249 83 E HA 0.424 4.763 4.350 -0.018 0.000 0.280 83 E C -0.578 176.024 176.600 0.004 0.000 1.016 83 E CA -0.612 55.819 56.400 0.052 0.000 0.830 83 E CB 2.181 31.868 29.700 -0.021 0.000 1.081 83 E HN 0.487 nan 8.360 nan 0.000 0.395 84 M N 3.555 123.099 119.600 -0.093 0.000 2.181 84 M HA 0.365 4.835 4.480 -0.018 0.000 0.323 84 M C -1.068 175.081 176.300 -0.251 0.000 1.004 84 M CA -0.349 54.748 55.300 -0.339 0.000 0.941 84 M CB 0.933 33.433 32.600 -0.168 0.000 1.579 84 M HN 0.400 nan 8.290 nan 0.000 0.427 85 R N 3.057 123.382 120.500 -0.293 0.000 2.832 85 R HA 0.601 4.930 4.340 -0.018 0.000 0.271 85 R C -1.246 174.984 176.300 -0.118 0.000 0.996 85 R CA -0.989 55.005 56.100 -0.178 0.000 0.977 85 R CB 2.501 32.695 30.300 -0.177 0.000 1.168 85 R HN 0.573 nan 8.270 nan 0.000 0.482 86 K N 0.624 120.965 120.400 -0.099 0.000 2.397 86 K HA 0.425 4.734 4.320 -0.018 0.000 0.253 86 K C 0.170 176.678 176.600 -0.153 0.000 0.932 86 K CA 0.220 56.378 56.287 -0.215 0.000 0.795 86 K CB 1.685 34.083 32.500 -0.171 0.000 1.159 86 K HN 0.677 nan 8.250 nan 0.000 0.424 87 G N 3.390 112.099 108.800 -0.152 0.000 2.595 87 G HA2 -0.322 3.627 3.960 -0.018 0.000 0.297 87 G HA3 -0.322 3.627 3.960 -0.018 0.000 0.297 87 G C -0.431 174.519 174.900 0.083 0.000 1.181 87 G CA -0.026 45.051 45.100 -0.039 0.000 0.963 87 G HN 0.701 nan 8.290 nan 0.000 0.541 88 N N 1.351 120.076 118.700 0.042 0.000 2.357 88 N HA 0.175 4.904 4.740 -0.018 0.000 0.257 88 N C 1.187 176.765 175.510 0.115 0.000 1.250 88 N CA 0.426 53.520 53.050 0.074 0.000 0.862 88 N CB 1.131 39.632 38.487 0.022 0.000 1.066 88 N HN 0.599 nan 8.380 nan 0.000 0.468 89 I N 2.147 122.846 120.570 0.216 0.000 3.111 89 I HA -0.116 4.043 4.170 -0.018 0.000 0.272 89 I C 1.270 177.422 176.117 0.059 0.000 1.268 89 I CA 1.231 62.629 61.300 0.163 0.000 1.467 89 I CB 0.002 38.201 38.000 0.332 0.000 1.087 89 I HN 0.484 nan 8.210 nan 0.000 0.467 90 Q N 0.282 120.111 119.800 0.048 0.000 2.280 90 Q HA 0.266 4.595 4.340 -0.018 0.000 0.201 90 Q C 0.965 176.961 176.000 -0.006 0.000 0.890 90 Q CA 0.093 55.905 55.803 0.015 0.000 0.947 90 Q CB 0.359 29.106 28.738 0.015 0.000 1.081 90 Q HN 0.556 nan 8.270 nan 0.000 0.502 91 G N 0.751 109.544 108.800 -0.013 0.000 2.580 91 G HA2 0.118 4.067 3.960 -0.018 0.000 0.278 91 G HA3 0.118 4.067 3.960 -0.018 0.000 0.278 91 G C 0.024 174.895 174.900 -0.048 0.000 1.212 91 G CA -0.573 44.508 45.100 -0.032 0.000 0.939 91 G HN 0.101 nan 8.290 nan 0.000 0.513 92 N N -0.259 118.407 118.700 -0.057 0.000 2.415 92 N HA 0.188 4.917 4.740 -0.018 0.000 0.248 92 N C 0.979 176.433 175.510 -0.093 0.000 1.271 92 N CA 0.119 53.126 53.050 -0.071 0.000 0.913 92 N CB 0.477 38.920 38.487 -0.073 0.000 1.129 92 N HN 0.673 nan 8.380 nan 0.000 0.444 93 T N -2.057 112.433 114.554 -0.107 0.000 2.900 93 T HA 0.248 4.587 4.350 -0.018 0.000 0.307 93 T C 1.592 176.183 174.700 -0.182 0.000 1.065 93 T CA -0.417 61.601 62.100 -0.136 0.000 1.105 93 T CB 0.136 68.925 68.868 -0.132 0.000 0.979 93 T HN 0.523 nan 8.240 nan 0.000 0.544 94 I N -2.033 118.397 120.570 -0.234 0.000 3.526 94 I HA 0.386 4.545 4.170 -0.018 0.000 0.294 94 I C 0.402 176.060 176.117 -0.765 0.000 1.229 94 I CA -0.264 60.791 61.300 -0.409 0.000 1.408 94 I CB 0.050 37.851 38.000 -0.331 0.000 1.127 94 I HN 0.525 nan 8.210 nan 0.000 0.439 95 H N 1.607 120.539 119.070 -0.231 0.000 3.012 95 H HA 0.558 5.106 4.556 -0.014 0.000 0.367 95 H C -1.181 173.861 175.328 -0.477 0.000 1.211 95 H CA -0.673 55.127 56.048 -0.414 0.000 1.139 95 H CB 1.998 31.383 29.762 -0.627 0.000 1.838 95 H HN 0.168 nan 8.280 nan 0.000 0.550 96 E N 1.843 121.807 120.200 -0.394 0.000 2.224 96 E HA 0.342 4.681 4.350 -0.018 0.000 0.265 96 E C -1.108 175.295 176.600 -0.328 0.000 0.878 96 E CA -0.526 55.712 56.400 -0.270 0.000 0.759 96 E CB 2.065 31.691 29.700 -0.122 0.000 1.164 96 E HN 0.183 nan 8.360 nan 0.000 0.414 97 F N 2.354 122.390 119.950 0.143 0.000 2.469 97 F HA 0.354 4.874 4.527 -0.013 0.000 0.332 97 F C 0.450 176.324 175.800 0.124 0.000 1.103 97 F CA -0.547 57.537 58.000 0.139 0.000 0.979 97 F CB 1.306 40.413 39.000 0.179 0.000 1.137 97 F HN 0.442 nan 8.300 nan 0.000 0.463 98 D N -0.524 120.047 120.400 0.285 0.000 2.895 98 D HA 0.219 4.848 4.640 -0.018 0.000 0.320 98 D C 0.066 176.455 176.300 0.149 0.000 1.249 98 D CA -0.606 53.514 54.000 0.200 0.000 0.997 98 D CB 0.203 41.094 40.800 0.152 0.000 1.430 98 D HN 0.140 nan 8.370 nan 0.000 0.558 99 N N -0.691 118.070 118.700 0.100 0.000 2.364 99 N HA -0.086 4.643 4.740 -0.018 0.000 0.183 99 N C 1.378 176.926 175.510 0.064 0.000 1.022 99 N CA 1.429 54.519 53.050 0.066 0.000 0.883 99 N CB -0.277 38.235 38.487 0.043 0.000 0.965 99 N HN 0.519 nan 8.380 nan 0.000 0.438 100 S N -1.407 114.337 115.700 0.074 0.000 2.575 100 S HA 0.083 4.543 4.470 -0.018 0.000 0.215 100 S C 0.619 175.266 174.600 0.079 0.000 0.966 100 S CA -0.355 57.883 58.200 0.063 0.000 0.911 100 S CB -0.325 62.907 63.200 0.053 0.000 0.780 100 S HN -0.034 nan 8.310 nan 0.000 0.514 101 T N 5.453 120.077 114.554 0.116 0.000 2.793 101 T HA 0.230 4.570 4.350 -0.018 0.000 0.289 101 T C -2.544 172.225 174.700 0.114 0.000 0.956 101 T CA -0.515 61.675 62.100 0.151 0.000 1.177 101 T CB 0.315 69.356 68.868 0.288 0.000 0.897 101 T HN 0.280 nan 8.240 nan 0.000 0.533 102 P HA 0.127 nan 4.420 nan 0.000 0.265 102 P C 0.885 178.230 177.300 0.074 0.000 1.193 102 P CA -0.169 62.973 63.100 0.069 0.000 0.765 102 P CB 0.495 32.231 31.700 0.061 0.000 0.823 103 L N 1.880 123.130 121.223 0.044 0.000 2.201 103 L HA -0.174 4.155 4.340 -0.018 0.000 0.212 103 L C 2.285 179.179 176.870 0.041 0.000 1.105 103 L CA 1.862 56.719 54.840 0.028 0.000 0.775 103 L CB -0.720 41.335 42.059 -0.007 0.000 0.913 103 L HN 0.465 nan 8.230 nan 0.000 0.440 104 S N -0.091 115.635 115.700 0.043 0.000 2.382 104 S HA -0.236 4.224 4.470 -0.018 0.000 0.228 104 S C 1.958 176.606 174.600 0.080 0.000 1.027 104 S CA 1.249 59.479 58.200 0.051 0.000 0.991 104 S CB -0.188 63.036 63.200 0.040 0.000 0.823 104 S HN 0.233 nan 8.310 nan 0.000 0.469 105 K N 1.568 122.022 120.400 0.090 0.000 2.103 105 K HA 0.200 4.509 4.320 -0.018 0.000 0.204 105 K C 2.057 178.750 176.600 0.154 0.000 1.052 105 K CA 1.109 57.460 56.287 0.108 0.000 0.945 105 K CB -0.769 31.794 32.500 0.105 0.000 0.722 105 K HN 0.474 nan 8.250 nan 0.000 0.443 106 L N -0.091 121.240 121.223 0.180 0.000 2.046 106 L HA -0.126 4.203 4.340 -0.018 0.000 0.208 106 L C 1.799 178.833 176.870 0.273 0.000 1.077 106 L CA 1.110 56.091 54.840 0.236 0.000 0.747 106 L CB -0.172 41.944 42.059 0.096 0.000 0.896 106 L HN 0.013 nan 8.230 nan 0.000 0.432 107 V N 0.156 120.185 119.914 0.192 0.000 2.343 107 V HA -0.310 3.799 4.120 -0.018 0.000 0.247 107 V C 2.481 178.755 176.094 0.300 0.000 1.051 107 V CA 2.159 64.619 62.300 0.266 0.000 1.036 107 V CB -0.606 31.302 31.823 0.140 0.000 0.654 107 V HN 0.584 nan 8.190 nan 0.000 0.451 108 E N 0.107 120.422 120.200 0.192 0.000 2.058 108 E HA -0.247 4.092 4.350 -0.018 0.000 0.194 108 E C 2.194 178.863 176.600 0.116 0.000 0.997 108 E CA 1.916 58.402 56.400 0.143 0.000 0.801 108 E CB -0.190 29.569 29.700 0.099 0.000 0.746 108 E HN 0.608 nan 8.360 nan 0.000 0.450 109 I N -0.071 120.560 120.570 0.103 0.000 2.142 109 I HA -0.270 3.889 4.170 -0.018 0.000 0.240 109 I C 2.103 178.172 176.117 -0.080 0.000 1.078 109 I CA 1.187 62.469 61.300 -0.029 0.000 1.343 109 I CB -0.287 37.609 38.000 -0.173 0.000 1.046 109 I HN 0.137 nan 8.210 nan 0.000 0.405 110 F N 0.852 120.786 119.950 -0.028 0.000 2.234 110 F HA -0.154 4.363 4.527 -0.017 0.000 0.299 110 F C 2.505 178.122 175.800 -0.306 0.000 1.087 110 F CA 1.323 59.239 58.000 -0.141 0.000 1.340 110 F CB -0.404 38.564 39.000 -0.053 0.000 1.031 110 F HN -0.087 nan 8.300 nan 0.000 0.500 111 K N 0.096 120.501 120.400 0.010 0.000 2.152 111 K HA -0.121 4.189 4.320 -0.018 0.000 0.206 111 K C 2.207 178.752 176.600 -0.092 0.000 1.048 111 K CA 1.310 57.553 56.287 -0.073 0.000 0.933 111 K CB -0.540 32.072 32.500 0.187 0.000 0.721 111 K HN 0.345 nan 8.250 nan 0.000 0.447 112 G N 0.602 109.369 108.800 -0.055 0.000 2.777 112 G HA2 0.058 4.008 3.960 -0.018 0.000 0.211 112 G HA3 0.058 4.008 3.960 -0.018 0.000 0.211 112 G C 0.668 175.526 174.900 -0.070 0.000 1.149 112 G CA -0.183 44.892 45.100 -0.042 0.000 0.785 112 G HN 0.058 nan 8.290 nan 0.000 0.536 113 L N 0.000 121.138 121.223 -0.142 0.000 2.949 113 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 113 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 113 L CB 0.000 41.878 42.059 -0.301 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502