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 2ja7_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTL 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 N N 1.711 120.388 118.700 -0.039 0.000 2.422 2 N HA 0.252 4.992 4.740 -0.000 0.000 0.181 2 N C 0.241 175.705 175.510 -0.076 0.000 1.080 2 N CA 0.797 53.818 53.050 -0.048 0.000 0.893 2 N CB 0.243 38.709 38.487 -0.036 0.000 0.973 2 N HN 0.478 nan 8.380 nan 0.000 0.456 3 A N 3.680 126.452 122.820 -0.081 0.000 2.573 3 A HA 0.073 4.393 4.320 -0.000 0.000 0.250 3 A C -1.316 176.197 177.584 -0.118 0.000 1.049 3 A CA -0.619 51.355 52.037 -0.105 0.000 0.767 3 A CB -0.275 18.676 19.000 -0.082 0.000 0.965 3 A HN 0.145 nan 8.150 nan 0.000 0.514 4 P HA 0.114 nan 4.420 nan 0.000 0.280 4 P C -0.704 176.461 177.300 -0.225 0.000 1.278 4 P CA -0.365 62.631 63.100 -0.173 0.000 0.787 4 P CB 0.505 32.105 31.700 -0.167 0.000 1.163 5 D N 0.655 120.838 120.400 -0.361 0.000 2.380 5 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 5 D C 1.525 177.435 176.300 -0.651 0.000 1.154 5 D CA -0.344 53.306 54.000 -0.582 0.000 0.859 5 D CB 0.668 40.873 40.800 -0.992 0.000 1.045 5 D HN 0.152 nan 8.370 nan 0.000 0.495 6 R N 2.225 122.533 120.500 -0.321 0.000 2.261 6 R HA -0.254 4.086 4.340 -0.000 0.000 0.252 6 R C 1.868 178.143 176.300 -0.041 0.000 1.116 6 R CA 1.504 57.539 56.100 -0.108 0.000 0.942 6 R CB -1.267 29.059 30.300 0.043 0.000 0.932 6 R HN 0.618 nan 8.270 nan 0.000 0.441 7 F N 1.015 121.001 119.950 0.060 0.000 2.706 7 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 7 F C 0.950 176.506 175.800 -0.408 0.000 1.228 7 F CA 0.463 58.343 58.000 -0.202 0.000 1.474 7 F CB -0.803 38.023 39.000 -0.291 0.000 1.120 7 F HN 0.085 nan 8.300 nan 0.000 0.605 8 E N 0.420 120.485 120.200 -0.226 0.000 2.437 8 E HA 0.142 4.492 4.350 -0.000 0.000 0.189 8 E C 1.578 178.185 176.600 0.012 0.000 1.054 8 E CA -0.071 56.258 56.400 -0.119 0.000 0.874 8 E CB -0.058 29.527 29.700 -0.192 0.000 1.011 8 E HN 0.579 nan 8.360 nan 0.000 0.474 9 L N -0.310 121.019 121.223 0.178 0.000 2.567 9 L HA 0.130 4.470 4.340 -0.000 0.000 0.225 9 L C 1.246 178.420 176.870 0.508 0.000 1.119 9 L CA 0.486 55.538 54.840 0.354 0.000 0.871 9 L CB -0.030 42.271 42.059 0.403 0.000 1.036 9 L HN 0.252 nan 8.230 nan 0.000 0.459 10 F N -4.058 115.951 119.950 0.100 0.000 2.953 10 F HA 0.315 4.842 4.527 -0.000 0.000 0.382 10 F C 0.255 176.105 175.800 0.082 0.000 0.965 10 F CA -0.682 57.371 58.000 0.089 0.000 1.081 10 F CB 0.404 39.454 39.000 0.083 0.000 1.132 10 F HN -0.343 nan 8.300 nan 0.000 0.567 11 L N 4.119 125.151 121.223 -0.318 0.000 2.265 11 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 11 L C -0.166 176.658 176.870 -0.076 0.000 1.058 11 L CA -0.464 54.252 54.840 -0.206 0.000 0.809 11 L CB 1.241 43.122 42.059 -0.296 0.000 1.179 11 L HN 0.130 nan 8.230 nan 0.000 0.429 12 L N 2.825 124.023 121.223 -0.042 0.000 2.467 12 L HA 0.411 4.751 4.340 -0.000 0.000 0.270 12 L C 1.100 177.947 176.870 -0.038 0.000 1.205 12 L CA 0.426 55.248 54.840 -0.030 0.000 0.828 12 L CB 0.431 42.476 42.059 -0.024 0.000 1.101 12 L HN 0.667 nan 8.230 nan 0.000 0.479 13 G N -0.007 108.772 108.800 -0.035 0.000 2.671 13 G HA2 0.347 4.307 3.960 -0.000 0.000 0.275 13 G HA3 0.347 4.307 3.960 -0.000 0.000 0.275 13 G C -0.725 174.154 174.900 -0.035 0.000 1.368 13 G CA -0.685 44.396 45.100 -0.031 0.000 1.044 13 G HN 0.576 nan 8.290 nan 0.000 0.543 14 E N 0.149 120.330 120.200 -0.032 0.000 2.606 14 E HA 0.309 4.659 4.350 -0.000 0.000 0.248 14 E C 0.822 177.402 176.600 -0.034 0.000 1.005 14 E CA 1.000 57.381 56.400 -0.032 0.000 0.946 14 E CB -0.044 29.639 29.700 -0.029 0.000 0.928 14 E HN 0.980 nan 8.360 nan 0.000 0.494 15 G N 4.054 112.835 108.800 -0.032 0.000 2.402 15 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.241 15 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.241 15 G C -0.429 174.449 174.900 -0.037 0.000 0.871 15 G CA 0.365 45.445 45.100 -0.033 0.000 1.232 15 G HN 0.584 nan 8.290 nan 0.000 0.369 16 E N 0.047 120.224 120.200 -0.038 0.000 2.400 16 E HA 0.492 4.842 4.350 -0.000 0.000 0.285 16 E C -0.777 175.796 176.600 -0.045 0.000 1.005 16 E CA -0.747 55.627 56.400 -0.043 0.000 0.816 16 E CB 1.671 31.345 29.700 -0.044 0.000 1.220 16 E HN 0.344 nan 8.360 nan 0.000 0.426 17 S N 1.579 117.246 115.700 -0.055 0.000 2.532 17 S HA 0.255 4.725 4.470 -0.000 0.000 0.301 17 S C 0.758 175.311 174.600 -0.078 0.000 1.083 17 S CA -0.884 57.279 58.200 -0.062 0.000 1.025 17 S CB 1.647 64.805 63.200 -0.071 0.000 1.056 17 S HN 0.384 nan 8.310 nan 0.000 0.494 18 K N 0.769 121.128 120.400 -0.069 0.000 2.113 18 K HA 0.025 4.345 4.320 -0.000 0.000 0.208 18 K C 0.294 176.782 176.600 -0.186 0.000 1.047 18 K CA 1.290 57.532 56.287 -0.074 0.000 0.928 18 K CB -0.262 32.220 32.500 -0.030 0.000 0.716 18 K HN 0.511 nan 8.250 nan 0.000 0.446 19 L N 0.146 121.240 121.223 -0.214 0.000 2.333 19 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 19 L C -0.273 176.465 176.870 -0.219 0.000 1.010 19 L CA -0.761 53.883 54.840 -0.328 0.000 0.818 19 L CB 2.046 43.882 42.059 -0.372 0.000 1.306 19 L HN -0.184 nan 8.230 nan 0.000 0.430 20 K N 3.067 123.329 120.400 -0.231 0.000 2.615 20 K HA 0.507 4.827 4.320 -0.000 0.000 0.249 20 K C -1.705 174.813 176.600 -0.137 0.000 0.977 20 K CA -0.393 55.809 56.287 -0.142 0.000 0.833 20 K CB 1.735 34.170 32.500 -0.108 0.000 1.208 20 K HN 0.522 nan 8.250 nan 0.000 0.443 21 I N 4.061 124.570 120.570 -0.102 0.000 2.354 21 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 21 I C -0.689 175.404 176.117 -0.041 0.000 1.007 21 I CA -0.641 60.615 61.300 -0.074 0.000 1.167 21 I CB 1.345 39.303 38.000 -0.071 0.000 1.320 21 I HN 0.449 nan 8.210 nan 0.000 0.458 22 D N 8.735 129.121 120.400 -0.023 0.000 2.192 22 D HA 0.316 4.956 4.640 -0.000 0.000 0.246 22 D C -2.387 173.916 176.300 0.004 0.000 1.042 22 D CA -1.264 52.731 54.000 -0.008 0.000 0.847 22 D CB 2.106 42.905 40.800 -0.002 0.000 1.186 22 D HN 0.237 nan 8.370 nan 0.000 0.461 23 P HA 0.061 nan 4.420 nan 0.000 0.279 23 P C -0.204 177.105 177.300 0.016 0.000 1.318 23 P CA -0.374 62.732 63.100 0.010 0.000 0.819 23 P CB 0.889 32.591 31.700 0.005 0.000 0.927 24 D N 3.219 123.635 120.400 0.026 0.000 2.455 24 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 24 D C 0.782 177.094 176.300 0.019 0.000 1.138 24 D CA 0.448 54.465 54.000 0.029 0.000 0.877 24 D CB 0.996 41.824 40.800 0.045 0.000 1.187 24 D HN 0.289 nan 8.370 nan 0.000 0.451 25 T N 1.394 115.957 114.554 0.014 0.000 3.015 25 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 25 T C 1.626 176.328 174.700 0.004 0.000 1.057 25 T CA -0.250 61.855 62.100 0.008 0.000 1.066 25 T CB 0.309 69.181 68.868 0.006 0.000 0.959 25 T HN 0.316 nan 8.240 nan 0.000 0.488 26 K N 2.171 122.573 120.400 0.002 0.000 2.228 26 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 26 K C 0.853 177.446 176.600 -0.013 0.000 1.045 26 K CA 0.957 57.239 56.287 -0.007 0.000 0.931 26 K CB -0.312 32.181 32.500 -0.012 0.000 0.727 26 K HN 0.581 nan 8.250 nan 0.000 0.458 27 A N 1.302 124.119 122.820 -0.006 0.000 2.566 27 A HA 0.391 4.710 4.320 -0.000 0.000 0.297 27 A C -2.740 174.847 177.584 0.005 0.000 1.059 27 A CA -1.377 50.655 52.037 -0.007 0.000 0.691 27 A CB 1.313 20.299 19.000 -0.023 0.000 1.282 27 A HN -0.148 nan 8.150 nan 0.000 0.401 28 P HA 0.002 nan 4.420 nan 0.000 0.265 28 P C -0.091 177.219 177.300 0.017 0.000 1.187 28 P CA 0.308 63.414 63.100 0.012 0.000 0.766 28 P CB 0.337 32.044 31.700 0.011 0.000 0.820 29 N N 0.689 119.399 118.700 0.017 0.000 2.527 29 N HA -0.160 4.580 4.740 -0.000 0.000 0.293 29 N C -1.147 174.375 175.510 0.021 0.000 1.283 29 N CA 1.328 54.386 53.050 0.015 0.000 0.702 29 N CB -1.072 37.425 38.487 0.016 0.000 0.937 29 N HN 0.778 nan 8.380 nan 0.000 0.536 30 A N 1.201 124.036 122.820 0.025 0.000 2.590 30 A HA 0.689 5.009 4.320 -0.000 0.000 0.294 30 A C -1.050 176.561 177.584 0.044 0.000 1.046 30 A CA -0.362 51.705 52.037 0.049 0.000 0.684 30 A CB 1.690 20.735 19.000 0.076 0.000 1.279 30 A HN 0.291 nan 8.150 nan 0.000 0.415 31 V N -0.007 119.942 119.914 0.058 0.000 3.130 31 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 31 V C -0.806 175.335 176.094 0.079 0.000 1.158 31 V CA -0.692 61.638 62.300 0.049 0.000 1.029 31 V CB 2.248 34.085 31.823 0.024 0.000 1.057 31 V HN 0.968 nan 8.190 nan 0.000 0.436 32 V N 3.353 123.306 119.914 0.064 0.000 2.409 32 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 32 V C -0.576 175.552 176.094 0.056 0.000 1.017 32 V CA -0.217 62.134 62.300 0.085 0.000 0.841 32 V CB 1.400 33.268 31.823 0.075 0.000 1.003 32 V HN 0.635 nan 8.190 nan 0.000 0.426 33 I N 3.512 124.138 120.570 0.092 0.000 2.339 33 I HA 0.367 4.536 4.170 -0.000 0.000 0.290 33 I C 0.279 176.404 176.117 0.014 0.000 0.994 33 I CA -0.152 61.143 61.300 -0.010 0.000 1.191 33 I CB 1.939 39.906 38.000 -0.056 0.000 1.343 33 I HN 0.449 nan 8.210 nan 0.000 0.458 34 T N 6.762 121.244 114.554 -0.119 0.000 2.738 34 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 34 T C -0.370 174.169 174.700 -0.268 0.000 0.962 34 T CA -0.184 61.856 62.100 -0.100 0.000 0.972 34 T CB -0.141 68.686 68.868 -0.067 0.000 0.928 34 T HN 0.092 nan 8.240 nan 0.000 0.474 35 F N 3.006 122.657 119.950 -0.498 0.000 2.411 35 F HA 0.353 4.880 4.527 -0.000 0.000 0.355 35 F C 1.075 176.630 175.800 -0.409 0.000 1.117 35 F CA -0.921 56.746 58.000 -0.555 0.000 1.139 35 F CB 0.751 39.094 39.000 -1.096 0.000 1.120 35 F HN 0.328 nan 8.300 nan 0.000 0.493 36 E N 2.859 123.012 120.200 -0.079 0.000 2.250 36 E HA 0.207 4.557 4.350 -0.000 0.000 0.269 36 E C -0.018 176.599 176.600 0.027 0.000 1.018 36 E CA -0.626 55.755 56.400 -0.032 0.000 0.873 36 E CB 0.911 30.587 29.700 -0.039 0.000 1.134 36 E HN 0.300 nan 8.360 nan 0.000 0.403 37 K N 1.336 121.769 120.400 0.054 0.000 3.311 37 K HA -0.203 4.117 4.320 -0.000 0.000 0.270 37 K C -0.093 176.599 176.600 0.153 0.000 0.927 37 K CA 0.949 57.302 56.287 0.109 0.000 0.706 37 K CB -1.092 31.465 32.500 0.094 0.000 1.418 37 K HN 0.448 nan 8.250 nan 0.000 0.459 38 E N 0.013 120.309 120.200 0.160 0.000 2.442 38 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 38 E C -0.137 176.645 176.600 0.303 0.000 1.002 38 E CA -0.386 56.152 56.400 0.231 0.000 0.864 38 E CB 1.801 31.643 29.700 0.235 0.000 1.573 38 E HN 0.303 nan 8.360 nan 0.000 0.456 39 D N -1.778 118.858 120.400 0.392 0.000 3.010 39 D HA 0.059 4.699 4.640 -0.000 0.000 0.353 39 D C 0.853 177.186 176.300 0.054 0.000 1.415 39 D CA -0.347 53.798 54.000 0.241 0.000 0.864 39 D CB -0.039 40.847 40.800 0.143 0.000 1.445 39 D HN 0.350 nan 8.370 nan 0.000 0.516 40 H N 0.295 119.384 119.070 0.031 0.000 2.260 40 H HA -0.165 4.391 4.556 -0.000 0.000 0.288 40 H C 1.640 176.947 175.328 -0.035 0.000 1.094 40 H CA 2.883 58.941 56.048 0.017 0.000 1.197 40 H CB -0.908 28.873 29.762 0.032 0.000 1.346 40 H HN 0.521 nan 8.280 nan 0.000 0.486 41 T N 1.038 115.675 114.554 0.138 0.000 2.616 41 T HA -0.251 4.098 4.350 -0.000 0.000 0.261 41 T C 2.126 176.827 174.700 0.001 0.000 1.105 41 T CA 2.166 64.297 62.100 0.052 0.000 1.159 41 T CB -0.573 68.330 68.868 0.059 0.000 0.856 41 T HN 0.250 nan 8.240 nan 0.000 0.449 42 L N -0.409 120.824 121.223 0.017 0.000 2.616 42 L HA 0.380 4.720 4.340 -0.000 0.000 0.229 42 L C 2.165 178.934 176.870 -0.167 0.000 1.110 42 L CA 0.560 55.392 54.840 -0.013 0.000 0.884 42 L CB -0.110 42.006 42.059 0.095 0.000 1.115 42 L HN 0.309 nan 8.230 nan 0.000 0.481 43 G N -0.345 108.230 108.800 -0.375 0.000 2.417 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.212 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.212 43 G C 1.263 175.656 174.900 -0.845 0.000 1.187 43 G CA 0.553 45.132 45.100 -0.869 0.000 0.804 43 G HN 0.364 nan 8.290 nan 0.000 0.534 44 N N 0.314 118.586 118.700 -0.713 0.000 2.069 44 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 44 N C 2.116 177.336 175.510 -0.483 0.000 1.031 44 N CA 1.068 53.653 53.050 -0.774 0.000 0.852 44 N CB -0.389 37.895 38.487 -0.337 0.000 1.018 44 N HN 0.189 nan 8.380 nan 0.000 0.423 45 L N 1.005 122.045 121.223 -0.306 0.000 1.970 45 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 45 L C 1.799 178.557 176.870 -0.187 0.000 1.071 45 L CA 1.574 56.296 54.840 -0.196 0.000 0.751 45 L CB -0.668 41.316 42.059 -0.126 0.000 0.889 45 L HN 0.278 nan 8.230 nan 0.000 0.432 46 I N -0.712 119.740 120.570 -0.196 0.000 3.241 46 I HA -0.144 4.026 4.170 -0.000 0.000 0.280 46 I C 2.251 178.266 176.117 -0.170 0.000 1.320 46 I CA 0.228 61.451 61.300 -0.129 0.000 1.413 46 I CB -0.471 37.479 38.000 -0.084 0.000 1.060 46 I HN 0.315 nan 8.210 nan 0.000 0.500 47 R N 1.324 121.650 120.500 -0.291 0.000 2.102 47 R HA 0.178 4.518 4.340 -0.000 0.000 0.208 47 R C 2.236 178.396 176.300 -0.233 0.000 1.131 47 R CA 1.312 57.224 56.100 -0.313 0.000 1.054 47 R CB -0.374 29.588 30.300 -0.564 0.000 0.954 47 R HN 0.229 nan 8.270 nan 0.000 0.465 48 A N 1.734 124.417 122.820 -0.228 0.000 1.858 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 48 A C 1.945 179.464 177.584 -0.108 0.000 1.190 48 A CA 1.351 53.294 52.037 -0.157 0.000 0.617 48 A CB -0.508 18.407 19.000 -0.143 0.000 0.827 48 A HN 0.291 nan 8.150 nan 0.000 0.443 49 E N -0.289 119.853 120.200 -0.096 0.000 2.209 49 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 49 E C 1.861 178.434 176.600 -0.044 0.000 0.993 49 E CA 0.679 57.044 56.400 -0.058 0.000 0.819 49 E CB -0.309 29.364 29.700 -0.045 0.000 0.745 49 E HN 0.642 nan 8.360 nan 0.000 0.477 50 L N 0.275 121.461 121.223 -0.063 0.000 2.376 50 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 50 L C 1.910 178.747 176.870 -0.055 0.000 1.133 50 L CA 0.185 54.996 54.840 -0.048 0.000 0.816 50 L CB 0.084 42.104 42.059 -0.064 0.000 0.933 50 L HN 0.104 nan 8.230 nan 0.000 0.449 51 L N -0.381 120.799 121.223 -0.072 0.000 2.599 51 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 51 L C 1.706 178.560 176.870 -0.027 0.000 1.141 51 L CA 0.927 55.729 54.840 -0.063 0.000 0.877 51 L CB -0.668 41.341 42.059 -0.083 0.000 1.009 51 L HN 0.208 nan 8.230 nan 0.000 0.447 52 N N -0.666 118.024 118.700 -0.017 0.000 2.278 52 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 52 N C 0.353 175.876 175.510 0.020 0.000 1.023 52 N CA 0.393 53.443 53.050 -0.000 0.000 0.862 52 N CB -0.336 38.150 38.487 -0.002 0.000 1.003 52 N HN 0.227 nan 8.380 nan 0.000 0.431 53 D N 2.389 122.810 120.400 0.035 0.000 2.659 53 D HA -0.120 4.520 4.640 -0.000 0.000 0.275 53 D C 0.774 177.120 176.300 0.077 0.000 1.407 53 D CA 0.115 54.160 54.000 0.074 0.000 1.033 53 D CB 0.319 41.185 40.800 0.110 0.000 1.139 53 D HN -0.002 nan 8.370 nan 0.000 0.565 54 R N 3.148 123.687 120.500 0.065 0.000 2.316 54 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 54 R C 1.482 177.835 176.300 0.089 0.000 1.137 54 R CA 0.553 56.689 56.100 0.060 0.000 1.012 54 R CB 0.010 30.335 30.300 0.042 0.000 0.859 54 R HN 0.445 nan 8.270 nan 0.000 0.474 55 K N 0.342 120.829 120.400 0.145 0.000 2.418 55 K HA 0.082 4.402 4.320 -0.000 0.000 0.195 55 K C 0.291 177.000 176.600 0.181 0.000 1.035 55 K CA 0.184 56.610 56.287 0.231 0.000 1.003 55 K CB 0.387 33.169 32.500 0.470 0.000 0.793 55 K HN -0.064 nan 8.250 nan 0.000 0.494 56 V N 2.906 122.885 119.914 0.108 0.000 2.353 56 V HA 0.077 4.196 4.120 -0.000 0.000 0.264 56 V C 1.547 177.675 176.094 0.056 0.000 1.049 56 V CA -0.022 62.301 62.300 0.039 0.000 0.896 56 V CB 0.850 32.672 31.823 -0.001 0.000 1.025 56 V HN 0.132 nan 8.190 nan 0.000 0.475 57 L N 5.053 126.322 121.223 0.077 0.000 2.217 57 L HA 0.128 4.468 4.340 -0.000 0.000 0.211 57 L C 0.408 177.401 176.870 0.205 0.000 1.107 57 L CA 1.382 56.291 54.840 0.116 0.000 0.783 57 L CB -0.063 42.061 42.059 0.108 0.000 0.919 57 L HN 0.590 nan 8.230 nan 0.000 0.442 58 F N -0.599 119.355 119.950 0.007 0.000 2.688 58 F HA 0.627 5.154 4.527 -0.000 0.000 0.308 58 F C -1.632 174.177 175.800 0.015 0.000 1.117 58 F CA -0.866 57.141 58.000 0.012 0.000 0.976 58 F CB 1.229 40.238 39.000 0.015 0.000 1.291 58 F HN -0.315 nan 8.300 nan 0.000 0.439 59 A N 3.594 125.571 122.820 -1.405 0.000 2.534 59 A HA 0.874 5.194 4.320 -0.000 0.000 0.300 59 A C -1.915 175.136 177.584 -0.889 0.000 1.054 59 A CA 0.117 51.537 52.037 -1.028 0.000 0.858 59 A CB 0.521 19.276 19.000 -0.409 0.000 1.333 59 A HN 2.042 nan 8.150 nan 0.000 0.391 60 A N 1.592 124.015 122.820 -0.662 0.000 2.593 60 A HA 1.035 5.355 4.320 -0.000 0.000 0.290 60 A C -0.953 176.687 177.584 0.093 0.000 1.126 60 A CA -0.197 51.737 52.037 -0.172 0.000 0.695 60 A CB 1.086 20.120 19.000 0.057 0.000 1.290 60 A HN 2.182 nan 8.150 nan 0.000 0.414 61 Y N -0.641 119.626 120.300 -0.055 0.000 2.689 61 Y HA 0.825 5.375 4.550 -0.000 0.000 0.333 61 Y C -1.076 174.823 175.900 -0.002 0.000 1.190 61 Y CA -1.136 56.955 58.100 -0.014 0.000 1.063 61 Y CB 1.653 40.017 38.460 -0.159 0.000 1.294 61 Y HN 0.910 nan 8.280 nan 0.000 0.466 62 K N 0.681 120.828 120.400 -0.422 0.000 2.598 62 K HA 0.540 4.860 4.320 -0.000 0.000 0.271 62 K C -1.915 174.479 176.600 -0.343 0.000 0.947 62 K CA -0.981 55.031 56.287 -0.459 0.000 0.854 62 K CB 2.340 34.771 32.500 -0.115 0.000 1.401 62 K HN 0.830 nan 8.250 nan 0.000 0.415 63 V N 0.023 119.722 119.914 -0.359 0.000 2.432 63 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 63 V C 1.001 177.046 176.094 -0.082 0.000 1.043 63 V CA -0.360 61.823 62.300 -0.194 0.000 0.925 63 V CB 1.327 32.990 31.823 -0.268 0.000 0.985 63 V HN 0.902 nan 8.190 nan 0.000 0.466 64 E N 2.489 122.685 120.200 -0.007 0.000 2.051 64 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 64 E C 0.390 176.990 176.600 -0.000 0.000 0.991 64 E CA 1.984 58.388 56.400 0.007 0.000 0.799 64 E CB 0.057 29.785 29.700 0.046 0.000 0.748 64 E HN 1.029 nan 8.360 nan 0.000 0.449 65 H N -1.465 117.505 119.070 -0.167 0.000 3.154 65 H HA 0.078 4.634 4.556 -0.000 0.000 0.330 65 H C -2.091 173.103 175.328 -0.224 0.000 1.033 65 H CA -1.072 54.807 56.048 -0.281 0.000 1.393 65 H CB 1.915 31.387 29.762 -0.483 0.000 1.951 65 H HN -0.219 nan 8.280 nan 0.000 0.466 66 P HA -0.277 nan 4.420 nan 0.000 0.219 66 P C 1.196 178.721 177.300 0.375 0.000 1.149 66 P CA 1.502 64.650 63.100 0.082 0.000 0.835 66 P CB -0.027 31.637 31.700 -0.060 0.000 0.778 67 F N -1.337 118.806 119.950 0.321 0.000 2.293 67 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 67 F C 1.487 177.579 175.800 0.487 0.000 1.086 67 F CA 0.028 58.165 58.000 0.227 0.000 1.375 67 F CB -0.145 38.808 39.000 -0.078 0.000 1.045 67 F HN -0.178 nan 8.300 nan 0.000 0.516 68 F N -0.175 119.950 119.950 0.291 0.000 2.469 68 F HA 0.556 5.083 4.527 -0.000 0.000 0.332 68 F C 0.198 176.072 175.800 0.122 0.000 1.103 68 F CA -1.614 56.476 58.000 0.149 0.000 0.979 68 F CB 1.196 40.253 39.000 0.094 0.000 1.137 68 F HN -0.383 nan 8.300 nan 0.000 0.463 69 A N 4.746 127.738 122.820 0.287 0.000 2.343 69 A HA 0.723 5.043 4.320 -0.000 0.000 0.305 69 A C -0.305 177.380 177.584 0.168 0.000 1.308 69 A CA -0.323 51.838 52.037 0.206 0.000 0.949 69 A CB -0.169 18.942 19.000 0.184 0.000 1.148 69 A HN 0.962 nan 8.150 nan 0.000 0.545 70 R N 0.908 121.508 120.500 0.166 0.000 3.570 70 R HA 0.480 4.820 4.340 -0.000 0.000 0.270 70 R C -1.272 175.104 176.300 0.125 0.000 0.980 70 R CA -0.768 55.382 56.100 0.082 0.000 0.944 70 R CB -0.119 30.227 30.300 0.076 0.000 1.278 70 R HN 1.133 nan 8.270 nan 0.000 0.549 71 F N -1.105 118.884 119.950 0.065 0.000 2.668 71 F HA 0.718 5.245 4.527 -0.000 0.000 0.309 71 F C -1.397 174.469 175.800 0.111 0.000 1.117 71 F CA -1.258 56.729 58.000 -0.021 0.000 0.951 71 F CB 1.951 40.821 39.000 -0.217 0.000 1.323 71 F HN 0.475 nan 8.300 nan 0.000 0.451 72 K N 1.834 122.423 120.400 0.315 0.000 2.182 72 K HA 0.674 4.994 4.320 -0.000 0.000 0.262 72 K C -1.828 175.033 176.600 0.435 0.000 0.957 72 K CA -1.011 55.448 56.287 0.286 0.000 0.842 72 K CB 2.322 34.920 32.500 0.163 0.000 1.099 72 K HN 0.679 nan 8.250 nan 0.000 0.438 73 L N 3.023 124.527 121.223 0.469 0.000 2.333 73 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 73 L C -0.891 176.141 176.870 0.270 0.000 1.004 73 L CA -0.371 54.731 54.840 0.437 0.000 0.820 73 L CB 1.457 43.884 42.059 0.612 0.000 1.247 73 L HN 0.556 nan 8.230 nan 0.000 0.416 74 R N 5.606 126.223 120.500 0.196 0.000 2.338 74 R HA 0.746 5.086 4.340 -0.000 0.000 0.317 74 R C -1.496 174.848 176.300 0.072 0.000 0.968 74 R CA -0.525 55.685 56.100 0.185 0.000 0.849 74 R CB 0.896 31.391 30.300 0.325 0.000 1.128 74 R HN 0.778 nan 8.270 nan 0.000 0.448 75 I N 3.525 124.151 120.570 0.094 0.000 2.499 75 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 75 I C -0.690 175.471 176.117 0.074 0.000 1.048 75 I CA -0.704 60.612 61.300 0.027 0.000 1.062 75 I CB 2.147 40.149 38.000 0.004 0.000 1.238 75 I HN 0.538 nan 8.210 nan 0.000 0.426 76 Q N 4.940 124.799 119.800 0.098 0.000 2.353 76 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 76 Q C -1.029 174.988 176.000 0.028 0.000 1.045 76 Q CA -0.512 55.353 55.803 0.104 0.000 0.811 76 Q CB 2.564 31.433 28.738 0.218 0.000 1.305 76 Q HN 0.828 nan 8.270 nan 0.000 0.447 77 T N -0.967 113.575 114.554 -0.020 0.000 2.804 77 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 77 T C -0.378 174.337 174.700 0.026 0.000 1.099 77 T CA -0.763 61.308 62.100 -0.048 0.000 1.011 77 T CB 1.310 70.007 68.868 -0.285 0.000 1.291 77 T HN 0.452 nan 8.240 nan 0.000 0.523 78 T N 1.837 116.450 114.554 0.099 0.000 2.870 78 T HA 0.243 4.593 4.350 -0.000 0.000 0.300 78 T C 0.411 175.188 174.700 0.129 0.000 0.989 78 T CA -0.390 61.785 62.100 0.124 0.000 1.139 78 T CB 0.372 69.338 68.868 0.163 0.000 0.920 78 T HN 0.807 nan 8.240 nan 0.000 0.537 79 E N 1.669 121.921 120.200 0.085 0.000 2.565 79 E HA 0.094 4.444 4.350 -0.000 0.000 0.268 79 E C 1.348 178.008 176.600 0.100 0.000 1.000 79 E CA 0.929 57.374 56.400 0.075 0.000 0.964 79 E CB -0.261 29.470 29.700 0.052 0.000 0.955 79 E HN 0.967 nan 8.360 nan 0.000 0.459 80 G N 3.325 112.181 108.800 0.094 0.000 2.162 80 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 80 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 80 G C -0.352 174.649 174.900 0.168 0.000 0.976 80 G CA 0.548 45.707 45.100 0.099 0.000 0.655 80 G HN 0.665 nan 8.290 nan 0.000 0.533 81 Y N 1.054 121.365 120.300 0.018 0.000 2.402 81 Y HA 0.480 5.030 4.550 -0.000 0.000 0.325 81 Y C -0.540 175.373 175.900 0.022 0.000 1.009 81 Y CA -1.314 56.797 58.100 0.019 0.000 1.278 81 Y CB 1.173 39.646 38.460 0.020 0.000 1.105 81 Y HN 0.116 nan 8.280 nan 0.000 0.476 82 D N 8.839 129.348 120.400 0.183 0.000 2.417 82 D HA 0.038 4.678 4.640 -0.000 0.000 0.250 82 D C -1.632 174.544 176.300 -0.207 0.000 1.166 82 D CA -1.625 52.370 54.000 -0.009 0.000 0.881 82 D CB 1.948 42.778 40.800 0.049 0.000 1.164 82 D HN 0.384 nan 8.370 nan 0.000 0.467 83 P HA -0.152 nan 4.420 nan 0.000 0.218 83 P C 0.971 178.195 177.300 -0.127 0.000 1.149 83 P CA 1.004 63.939 63.100 -0.276 0.000 0.817 83 P CB 0.441 32.046 31.700 -0.159 0.000 0.785 84 K N -0.177 120.188 120.400 -0.058 0.000 2.074 84 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 84 K C 1.926 178.536 176.600 0.016 0.000 1.048 84 K CA 1.647 57.927 56.287 -0.013 0.000 0.926 84 K CB -0.467 32.031 32.500 -0.004 0.000 0.713 84 K HN 0.144 nan 8.250 nan 0.000 0.444 85 D N 0.522 120.948 120.400 0.043 0.000 2.097 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 85 D C 1.952 178.335 176.300 0.138 0.000 0.989 85 D CA 1.359 55.435 54.000 0.125 0.000 0.827 85 D CB -0.209 40.744 40.800 0.256 0.000 0.966 85 D HN 0.194 nan 8.370 nan 0.000 0.456 86 A N 1.143 124.008 122.820 0.075 0.000 1.917 86 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 86 A C 2.211 179.831 177.584 0.060 0.000 1.182 86 A CA 1.360 53.442 52.037 0.075 0.000 0.633 86 A CB -0.863 18.045 19.000 -0.154 0.000 0.819 86 A HN 0.258 nan 8.150 nan 0.000 0.448 87 L N -0.205 121.039 121.223 0.036 0.000 1.989 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 87 L C 2.239 179.154 176.870 0.075 0.000 1.071 87 L CA 2.397 57.276 54.840 0.065 0.000 0.749 87 L CB -0.665 41.441 42.059 0.079 0.000 0.890 87 L HN 0.387 nan 8.230 nan 0.000 0.431 88 K N -0.355 120.087 120.400 0.070 0.000 1.975 88 K HA -0.244 4.076 4.320 -0.000 0.000 0.225 88 K C 1.899 178.539 176.600 0.066 0.000 1.050 88 K CA 1.958 58.285 56.287 0.066 0.000 0.992 88 K CB -0.609 31.929 32.500 0.063 0.000 0.738 88 K HN 0.436 nan 8.250 nan 0.000 0.446 89 N N 0.755 119.499 118.700 0.074 0.000 2.055 89 N HA -0.279 4.461 4.740 -0.000 0.000 0.200 89 N C 1.862 177.404 175.510 0.053 0.000 1.037 89 N CA 1.898 54.987 53.050 0.065 0.000 0.881 89 N CB -0.861 37.677 38.487 0.083 0.000 1.075 89 N HN 0.344 nan 8.380 nan 0.000 0.470 90 A N 0.745 123.600 122.820 0.057 0.000 2.067 90 A HA -0.260 4.060 4.320 -0.000 0.000 0.224 90 A C 2.720 180.323 177.584 0.032 0.000 1.172 90 A CA 2.032 54.092 52.037 0.038 0.000 0.662 90 A CB -1.073 17.947 19.000 0.033 0.000 0.814 90 A HN 0.579 nan 8.150 nan 0.000 0.468 91 C N -1.272 118.056 119.300 0.046 0.000 2.544 91 C HA 0.004 4.464 4.460 -0.000 0.000 0.280 91 C C 2.595 177.606 174.990 0.035 0.000 1.295 91 C CA 0.586 59.632 59.018 0.046 0.000 1.702 91 C CB -1.415 26.365 27.740 0.067 0.000 2.090 91 C HN 0.669 nan 8.230 nan 0.000 0.493 92 N N 1.313 120.035 118.700 0.037 0.000 2.037 92 N HA -0.180 4.560 4.740 -0.000 0.000 0.196 92 N C 1.960 177.483 175.510 0.022 0.000 1.034 92 N CA 1.918 54.986 53.050 0.029 0.000 0.861 92 N CB -0.722 37.783 38.487 0.030 0.000 1.039 92 N HN 0.501 nan 8.380 nan 0.000 0.427 93 S N 1.023 116.736 115.700 0.022 0.000 2.378 93 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 93 S C 2.121 176.726 174.600 0.008 0.000 1.052 93 S CA 1.227 59.436 58.200 0.014 0.000 1.084 93 S CB -0.380 62.829 63.200 0.014 0.000 0.950 93 S HN 0.277 nan 8.310 nan 0.000 0.440 94 I N 1.151 121.725 120.570 0.006 0.000 2.151 94 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 94 I C 2.275 178.393 176.117 0.001 0.000 1.080 94 I CA 1.678 62.977 61.300 -0.001 0.000 1.339 94 I CB -0.527 37.471 38.000 -0.004 0.000 1.039 94 I HN 0.382 nan 8.210 nan 0.000 0.409 95 I N 0.694 121.269 120.570 0.009 0.000 2.099 95 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 95 I C 2.303 178.424 176.117 0.007 0.000 1.066 95 I CA 1.471 62.776 61.300 0.008 0.000 1.324 95 I CB -0.804 37.205 38.000 0.015 0.000 1.037 95 I HN 0.286 nan 8.210 nan 0.000 0.401 96 N N 1.427 120.133 118.700 0.010 0.000 2.069 96 N HA -0.232 4.508 4.740 -0.000 0.000 0.196 96 N C 1.706 177.221 175.510 0.008 0.000 1.024 96 N CA 1.586 54.642 53.050 0.010 0.000 0.869 96 N CB -0.402 38.092 38.487 0.011 0.000 1.035 96 N HN 0.429 nan 8.380 nan 0.000 0.434 97 K N 0.384 120.787 120.400 0.005 0.000 2.057 97 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 97 K C 2.187 178.788 176.600 0.001 0.000 1.049 97 K CA 0.722 57.011 56.287 0.003 0.000 0.931 97 K CB -0.199 32.299 32.500 -0.003 0.000 0.714 97 K HN 0.170 nan 8.250 nan 0.000 0.440 98 L N 0.146 121.366 121.223 -0.004 0.000 2.056 98 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 98 L C 2.598 179.467 176.870 -0.002 0.000 1.078 98 L CA 1.263 56.096 54.840 -0.011 0.000 0.749 98 L CB -0.870 41.178 42.059 -0.018 0.000 0.901 98 L HN 0.328 nan 8.230 nan 0.000 0.433 99 G N -0.235 108.568 108.800 0.004 0.000 2.469 99 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.220 99 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.220 99 G C 1.712 176.624 174.900 0.020 0.000 1.136 99 G CA 1.026 46.132 45.100 0.011 0.000 0.759 99 G HN 0.489 nan 8.290 nan 0.000 0.562 100 A N 0.387 123.219 122.820 0.020 0.000 1.854 100 A HA 0.184 4.504 4.320 -0.000 0.000 0.214 100 A C 2.382 179.991 177.584 0.042 0.000 1.192 100 A CA 1.302 53.356 52.037 0.029 0.000 0.611 100 A CB -0.557 18.457 19.000 0.024 0.000 0.832 100 A HN 0.375 nan 8.150 nan 0.000 0.442 101 L N -0.243 121.000 121.223 0.034 0.000 2.081 101 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 101 L C 2.576 179.489 176.870 0.070 0.000 1.080 101 L CA 2.284 57.153 54.840 0.048 0.000 0.754 101 L CB -0.269 41.797 42.059 0.012 0.000 0.893 101 L HN 0.532 nan 8.230 nan 0.000 0.433 102 K N -0.976 119.445 120.400 0.036 0.000 2.009 102 K HA -0.207 4.112 4.320 -0.000 0.000 0.210 102 K C 1.854 178.525 176.600 0.117 0.000 1.049 102 K CA 2.200 58.512 56.287 0.042 0.000 0.929 102 K CB -0.195 32.314 32.500 0.015 0.000 0.714 102 K HN 0.336 nan 8.250 nan 0.000 0.440 103 T N 1.529 116.137 114.554 0.090 0.000 2.614 103 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 103 T C 1.465 176.234 174.700 0.115 0.000 1.055 103 T CA 1.515 63.670 62.100 0.093 0.000 1.162 103 T CB -0.444 68.460 68.868 0.060 0.000 0.863 103 T HN 0.299 nan 8.240 nan 0.000 0.414 104 N N 0.685 119.446 118.700 0.103 0.000 2.659 104 N HA -0.035 4.705 4.740 -0.000 0.000 0.194 104 N C 1.060 176.655 175.510 0.140 0.000 1.140 104 N CA 0.448 53.556 53.050 0.097 0.000 0.936 104 N CB -0.339 38.195 38.487 0.078 0.000 0.970 104 N HN 0.431 nan 8.380 nan 0.000 0.449 105 F N 1.112 121.082 119.950 0.033 0.000 2.298 105 F HA 0.144 4.671 4.527 -0.000 0.000 0.282 105 F C 1.919 177.774 175.800 0.092 0.000 1.045 105 F CA 0.551 58.577 58.000 0.043 0.000 1.280 105 F CB -0.111 38.888 39.000 -0.002 0.000 1.114 105 F HN -0.090 nan 8.300 nan 0.000 0.546 106 E N -0.011 120.312 120.200 0.206 0.000 2.219 106 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 106 E C 1.942 178.592 176.600 0.083 0.000 0.998 106 E CA 1.758 58.245 56.400 0.145 0.000 0.818 106 E CB -0.334 29.477 29.700 0.186 0.000 0.741 106 E HN 0.437 nan 8.360 nan 0.000 0.477 107 T N 1.234 115.816 114.554 0.048 0.000 2.622 107 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 107 T C 1.654 176.346 174.700 -0.013 0.000 1.047 107 T CA 1.104 63.218 62.100 0.024 0.000 1.159 107 T CB -0.176 68.706 68.868 0.023 0.000 0.863 107 T HN 0.118 nan 8.240 nan 0.000 0.422 108 E N 0.184 120.352 120.200 -0.053 0.000 2.118 108 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 108 E C 1.880 178.426 176.600 -0.089 0.000 0.992 108 E CA 0.696 57.046 56.400 -0.083 0.000 0.804 108 E CB -0.324 29.311 29.700 -0.109 0.000 0.741 108 E HN 0.661 nan 8.360 nan 0.000 0.458 109 W N 2.209 123.297 121.300 -0.353 0.000 2.333 109 W HA -0.164 4.496 4.660 -0.000 0.000 0.316 109 W C 0.779 177.207 176.519 -0.151 0.000 1.215 109 W CA 0.931 58.090 57.345 -0.310 0.000 1.278 109 W CB -0.195 29.050 29.460 -0.359 0.000 1.154 109 W HN 0.004 nan 8.180 nan 0.000 0.486 110 N N 1.716 120.375 118.700 -0.069 0.000 2.886 110 N HA -0.121 4.619 4.740 -0.000 0.000 0.204 110 N C -0.469 174.916 175.510 -0.207 0.000 1.727 110 N CA 1.135 54.104 53.050 -0.135 0.000 0.971 110 N CB -1.089 37.390 38.487 -0.014 0.000 1.317 110 N HN 0.316 nan 8.380 nan 0.000 0.489 111 L N -0.181 120.853 121.223 -0.315 0.000 2.472 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.256 111 L C -0.809 175.913 176.870 -0.246 0.000 1.560 111 L CA -0.589 54.111 54.840 -0.234 0.000 0.805 111 L CB 0.319 42.286 42.059 -0.153 0.000 1.017 111 L HN -0.026 nan 8.230 nan 0.000 0.519 112 Q N 0.037 119.682 119.800 -0.259 0.000 3.041 112 Q HA 0.549 4.889 4.340 -0.000 0.000 0.198 112 Q C -1.126 174.779 176.000 -0.159 0.000 0.905 112 Q CA -0.577 55.103 55.803 -0.205 0.000 1.255 112 Q CB 1.281 29.881 28.738 -0.230 0.000 1.668 112 Q HN 0.327 nan 8.270 nan 0.000 0.609 113 T N -0.632 113.860 114.554 -0.103 0.000 2.647 113 T HA 0.734 5.084 4.350 -0.000 0.000 0.302 113 T C -0.626 174.047 174.700 -0.045 0.000 1.389 113 T CA -0.612 61.445 62.100 -0.072 0.000 1.037 113 T CB 1.017 69.844 68.868 -0.068 0.000 1.755 113 T HN 1.041 nan 8.240 nan 0.000 0.467 114 L N 0.000 121.203 121.223 -0.033 0.000 2.949 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 114 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502