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 3m3y_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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 N N 1.130 119.796 118.700 -0.056 0.000 2.171 2 N HA 0.328 5.068 4.740 -0.001 0.000 0.212 2 N C 0.102 175.548 175.510 -0.106 0.000 1.184 2 N CA 0.344 53.351 53.050 -0.072 0.000 0.888 2 N CB 1.255 39.699 38.487 -0.071 0.000 1.038 2 N HN 0.353 nan 8.380 nan 0.000 0.517 3 A N 2.625 125.384 122.820 -0.102 0.000 2.477 3 A HA 0.340 4.659 4.320 -0.001 0.000 0.246 3 A C -1.805 175.704 177.584 -0.124 0.000 1.078 3 A CA -0.581 51.382 52.037 -0.124 0.000 0.770 3 A CB -0.163 18.782 19.000 -0.091 0.000 1.011 3 A HN 0.046 nan 8.150 nan 0.000 0.494 4 P HA 0.274 nan 4.420 nan 0.000 0.279 4 P C -0.709 176.472 177.300 -0.199 0.000 1.252 4 P CA -0.630 62.373 63.100 -0.160 0.000 0.811 4 P CB 0.630 32.245 31.700 -0.142 0.000 1.035 5 D N 1.067 121.286 120.400 -0.302 0.000 2.390 5 D HA -0.007 4.632 4.640 -0.001 0.000 0.236 5 D C 1.539 177.617 176.300 -0.369 0.000 1.189 5 D CA 0.064 53.840 54.000 -0.374 0.000 0.887 5 D CB 0.924 41.239 40.800 -0.807 0.000 1.198 5 D HN 0.270 nan 8.370 nan 0.000 0.444 6 R N 0.974 121.354 120.500 -0.200 0.000 2.153 6 R HA -0.081 4.258 4.340 -0.001 0.000 0.218 6 R C 2.227 178.403 176.300 -0.206 0.000 1.072 6 R CA 0.558 56.591 56.100 -0.112 0.000 0.990 6 R CB -0.346 29.981 30.300 0.045 0.000 0.889 6 R HN 0.546 nan 8.270 nan 0.000 0.452 7 F N 0.921 120.725 119.950 -0.243 0.000 2.269 7 F HA -0.040 4.485 4.527 -0.004 0.000 0.301 7 F C 1.355 176.743 175.800 -0.687 0.000 1.082 7 F CA 0.720 58.306 58.000 -0.691 0.000 1.360 7 F CB -0.777 37.921 39.000 -0.503 0.000 1.041 7 F HN -0.108 nan 8.300 nan 0.000 0.512 8 E N 1.107 120.846 120.200 -0.768 0.000 2.455 8 E HA -0.131 4.219 4.350 -0.001 0.000 0.202 8 E C 2.036 178.514 176.600 -0.204 0.000 1.045 8 E CA 0.624 56.774 56.400 -0.416 0.000 0.872 8 E CB -0.345 29.121 29.700 -0.390 0.000 0.792 8 E HN 0.576 nan 8.360 nan 0.000 0.542 9 L N -0.397 120.709 121.223 -0.195 0.000 2.156 9 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 9 L C 1.774 178.727 176.870 0.140 0.000 1.095 9 L CA 1.043 55.903 54.840 0.033 0.000 0.770 9 L CB -0.106 42.062 42.059 0.181 0.000 0.914 9 L HN 0.315 nan 8.230 nan 0.000 0.439 10 F N -4.219 115.790 119.950 0.099 0.000 2.876 10 F HA 0.374 4.901 4.527 0.000 0.000 0.344 10 F C 0.232 176.093 175.800 0.102 0.000 1.029 10 F CA -0.863 57.194 58.000 0.095 0.000 1.154 10 F CB -0.101 38.950 39.000 0.085 0.000 1.040 10 F HN -0.299 nan 8.300 nan 0.000 0.576 11 L N 2.428 123.601 121.223 -0.083 0.000 2.399 11 L HA 0.476 4.815 4.340 -0.001 0.000 0.266 11 L C -0.266 176.633 176.870 0.049 0.000 1.114 11 L CA -0.669 54.198 54.840 0.045 0.000 0.804 11 L CB 1.245 43.330 42.059 0.042 0.000 1.146 11 L HN 0.090 nan 8.230 nan 0.000 0.451 12 L N 1.517 122.772 121.223 0.052 0.000 2.357 12 L HA 0.558 4.897 4.340 -0.001 0.000 0.273 12 L C 1.034 177.921 176.870 0.028 0.000 1.080 12 L CA 0.068 54.925 54.840 0.029 0.000 0.803 12 L CB 1.011 43.081 42.059 0.018 0.000 1.174 12 L HN 0.725 nan 8.230 nan 0.000 0.443 13 G N 0.607 109.413 108.800 0.011 0.000 2.514 13 G HA2 0.119 4.078 3.960 -0.001 0.000 0.245 13 G HA3 0.119 4.078 3.960 -0.001 0.000 0.245 13 G C -0.427 174.474 174.900 0.003 0.000 1.488 13 G CA -0.449 44.657 45.100 0.011 0.000 1.063 13 G HN 0.600 nan 8.290 nan 0.000 0.557 14 E N -0.029 120.168 120.200 -0.005 0.000 2.328 14 E HA 0.396 4.746 4.350 -0.001 0.000 0.265 14 E C 1.131 177.720 176.600 -0.019 0.000 1.057 14 E CA 0.869 57.263 56.400 -0.010 0.000 0.916 14 E CB 0.040 29.732 29.700 -0.013 0.000 0.993 14 E HN 0.829 nan 8.360 nan 0.000 0.446 15 G N 4.296 113.086 108.800 -0.017 0.000 2.410 15 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.286 15 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.286 15 G C -0.234 174.648 174.900 -0.030 0.000 0.884 15 G CA 0.615 45.701 45.100 -0.023 0.000 1.130 15 G HN 0.587 nan 8.290 nan 0.000 0.492 16 E N 0.155 120.337 120.200 -0.030 0.000 2.289 16 E HA 0.413 4.763 4.350 -0.001 0.000 0.278 16 E C 0.431 177.007 176.600 -0.040 0.000 1.032 16 E CA -0.252 56.124 56.400 -0.040 0.000 0.854 16 E CB 0.849 30.526 29.700 -0.039 0.000 1.046 16 E HN 0.223 nan 8.360 nan 0.000 0.409 17 S N 2.243 117.911 115.700 -0.053 0.000 2.646 17 S HA 0.119 4.588 4.470 -0.001 0.000 0.276 17 S C 0.987 175.539 174.600 -0.080 0.000 1.222 17 S CA -0.693 57.470 58.200 -0.061 0.000 1.014 17 S CB 1.235 64.394 63.200 -0.068 0.000 0.991 17 S HN 0.447 nan 8.310 nan 0.000 0.533 18 K N 0.899 121.247 120.400 -0.087 0.000 2.007 18 K HA 0.104 4.423 4.320 -0.001 0.000 0.206 18 K C 0.271 176.743 176.600 -0.215 0.000 1.047 18 K CA 1.105 57.327 56.287 -0.109 0.000 0.937 18 K CB -0.175 32.276 32.500 -0.082 0.000 0.718 18 K HN 0.527 nan 8.250 nan 0.000 0.438 19 L N 1.227 122.297 121.223 -0.254 0.000 2.334 19 L HA 0.379 4.718 4.340 -0.001 0.000 0.272 19 L C 0.074 176.804 176.870 -0.233 0.000 1.020 19 L CA -0.895 53.724 54.840 -0.369 0.000 0.812 19 L CB 1.507 43.282 42.059 -0.473 0.000 1.264 19 L HN -0.139 nan 8.230 nan 0.000 0.439 20 K N 2.674 122.938 120.400 -0.226 0.000 2.397 20 K HA 0.608 4.927 4.320 -0.001 0.000 0.253 20 K C -1.360 175.167 176.600 -0.121 0.000 0.932 20 K CA -0.483 55.722 56.287 -0.136 0.000 0.795 20 K CB 2.132 34.573 32.500 -0.099 0.000 1.159 20 K HN 0.499 nan 8.250 nan 0.000 0.424 21 I N 3.244 123.763 120.570 -0.085 0.000 2.389 21 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 21 I C -0.517 175.582 176.117 -0.031 0.000 0.999 21 I CA -0.592 60.674 61.300 -0.055 0.000 1.129 21 I CB 1.781 39.747 38.000 -0.056 0.000 1.288 21 I HN 0.288 nan 8.210 nan 0.000 0.444 22 D N 7.636 128.029 120.400 -0.011 0.000 2.481 22 D HA 0.363 5.002 4.640 -0.001 0.000 0.244 22 D C -2.607 173.695 176.300 0.004 0.000 1.057 22 D CA -1.515 52.483 54.000 -0.004 0.000 0.848 22 D CB 2.287 43.087 40.800 0.000 0.000 1.388 22 D HN 0.120 nan 8.370 nan 0.000 0.475 23 P HA 0.064 nan 4.420 nan 0.000 0.275 23 P C -0.208 177.094 177.300 0.004 0.000 1.276 23 P CA -0.261 62.840 63.100 0.002 0.000 0.782 23 P CB 0.458 32.157 31.700 -0.002 0.000 0.851 24 D N 2.896 123.301 120.400 0.008 0.000 2.458 24 D HA -0.030 4.609 4.640 -0.001 0.000 0.243 24 D C 1.013 177.309 176.300 -0.006 0.000 1.146 24 D CA 0.468 54.470 54.000 0.004 0.000 0.877 24 D CB 1.010 41.813 40.800 0.004 0.000 1.176 24 D HN 0.313 nan 8.370 nan 0.000 0.461 25 T N 1.711 116.259 114.554 -0.009 0.000 2.978 25 T HA -0.098 4.252 4.350 -0.001 0.000 0.262 25 T C 1.681 176.369 174.700 -0.019 0.000 1.063 25 T CA 0.424 62.517 62.100 -0.012 0.000 1.140 25 T CB 0.077 68.939 68.868 -0.009 0.000 0.886 25 T HN 0.411 nan 8.240 nan 0.000 0.470 26 K N 2.589 122.972 120.400 -0.029 0.000 2.000 26 K HA 0.060 4.379 4.320 -0.001 0.000 0.218 26 K C 1.392 177.967 176.600 -0.043 0.000 1.053 26 K CA 1.580 57.843 56.287 -0.041 0.000 0.946 26 K CB -0.743 31.720 32.500 -0.062 0.000 0.723 26 K HN 0.563 nan 8.250 nan 0.000 0.446 27 A N 1.888 124.678 122.820 -0.051 0.000 2.350 27 A HA 0.562 4.881 4.320 -0.001 0.000 0.318 27 A C -2.537 175.032 177.584 -0.025 0.000 1.132 27 A CA -1.651 50.359 52.037 -0.044 0.000 0.811 27 A CB 1.227 20.185 19.000 -0.070 0.000 1.313 27 A HN 0.045 nan 8.150 nan 0.000 0.454 28 P HA 0.271 nan 4.420 nan 0.000 0.281 28 P C -0.461 176.842 177.300 0.006 0.000 1.264 28 P CA -0.344 62.755 63.100 -0.003 0.000 0.824 28 P CB 0.436 32.137 31.700 0.002 0.000 1.092 29 N N -1.079 117.627 118.700 0.010 0.000 2.696 29 N HA -0.162 4.578 4.740 -0.001 0.000 0.256 29 N C -1.356 174.165 175.510 0.019 0.000 1.031 29 N CA 1.112 54.171 53.050 0.016 0.000 0.730 29 N CB -1.532 36.971 38.487 0.027 0.000 0.894 29 N HN 0.721 nan 8.380 nan 0.000 0.544 30 A N -0.736 122.092 122.820 0.015 0.000 2.520 30 A HA 0.791 5.110 4.320 -0.001 0.000 0.298 30 A C -0.967 176.634 177.584 0.029 0.000 1.051 30 A CA -0.338 51.715 52.037 0.027 0.000 0.690 30 A CB 2.304 21.311 19.000 0.013 0.000 1.281 30 A HN 0.324 nan 8.150 nan 0.000 0.402 31 V N 1.142 121.087 119.914 0.052 0.000 2.971 31 V HA 0.703 4.822 4.120 -0.001 0.000 0.309 31 V C -1.121 175.023 176.094 0.083 0.000 1.130 31 V CA -0.428 61.901 62.300 0.048 0.000 0.964 31 V CB 2.197 34.039 31.823 0.031 0.000 1.029 31 V HN 1.430 nan 8.190 nan 0.000 0.427 32 V N 7.321 127.278 119.914 0.072 0.000 2.289 32 V HA 0.572 4.692 4.120 -0.001 0.000 0.272 32 V C -0.411 175.736 176.094 0.089 0.000 1.026 32 V CA -0.219 62.144 62.300 0.104 0.000 0.807 32 V CB 0.941 32.823 31.823 0.098 0.000 1.044 32 V HN 0.689 nan 8.190 nan 0.000 0.443 33 I N 5.717 126.363 120.570 0.126 0.000 2.352 33 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 33 I C 0.666 176.849 176.117 0.110 0.000 1.036 33 I CA 0.368 61.704 61.300 0.061 0.000 1.336 33 I CB 1.386 39.424 38.000 0.064 0.000 1.407 33 I HN 0.429 nan 8.210 nan 0.000 0.497 34 T N 6.659 121.190 114.554 -0.037 0.000 2.767 34 T HA 0.433 4.782 4.350 -0.001 0.000 0.288 34 T C -0.454 174.125 174.700 -0.201 0.000 0.963 34 T CA -0.151 61.937 62.100 -0.020 0.000 1.019 34 T CB 0.303 69.151 68.868 -0.033 0.000 0.923 34 T HN 0.116 nan 8.240 nan 0.000 0.468 35 F N 3.002 122.697 119.950 -0.425 0.000 2.293 35 F HA 0.289 4.815 4.527 -0.002 0.000 0.370 35 F C 0.909 176.483 175.800 -0.377 0.000 1.090 35 F CA -1.020 56.664 58.000 -0.525 0.000 1.133 35 F CB 0.796 39.114 39.000 -1.136 0.000 1.360 35 F HN 0.384 nan 8.300 nan 0.000 0.489 36 E N 4.675 124.817 120.200 -0.097 0.000 2.290 36 E HA 0.132 4.481 4.350 -0.001 0.000 0.277 36 E C -0.044 176.563 176.600 0.011 0.000 1.035 36 E CA -0.178 56.198 56.400 -0.040 0.000 0.873 36 E CB 0.732 30.403 29.700 -0.049 0.000 1.029 36 E HN 0.318 nan 8.360 nan 0.000 0.419 37 K N 1.988 122.418 120.400 0.050 0.000 3.510 37 K HA -0.133 4.186 4.320 -0.001 0.000 0.275 37 K C -0.291 176.387 176.600 0.131 0.000 1.094 37 K CA 0.623 56.971 56.287 0.102 0.000 0.822 37 K CB -1.301 31.265 32.500 0.111 0.000 1.351 37 K HN 0.575 nan 8.250 nan 0.000 0.458 38 E N -0.037 120.247 120.200 0.141 0.000 2.447 38 E HA 0.484 4.833 4.350 -0.001 0.000 0.279 38 E C -0.218 176.558 176.600 0.293 0.000 1.053 38 E CA -0.410 56.119 56.400 0.216 0.000 0.840 38 E CB 1.771 31.638 29.700 0.278 0.000 1.409 38 E HN 0.260 nan 8.360 nan 0.000 0.461 39 D N -1.848 118.712 120.400 0.265 0.000 3.455 39 D HA 0.188 4.827 4.640 -0.001 0.000 0.320 39 D C 1.025 177.234 176.300 -0.152 0.000 1.401 39 D CA -0.313 53.731 54.000 0.073 0.000 0.982 39 D CB -0.195 40.579 40.800 -0.043 0.000 1.397 39 D HN 0.325 nan 8.370 nan 0.000 0.607 40 H N -0.069 118.981 119.070 -0.033 0.000 2.353 40 H HA -0.083 4.472 4.556 -0.001 0.000 0.298 40 H C 1.598 176.771 175.328 -0.258 0.000 1.103 40 H CA 2.322 58.262 56.048 -0.180 0.000 1.293 40 H CB -0.942 28.813 29.762 -0.011 0.000 1.372 40 H HN 0.460 nan 8.280 nan 0.000 0.501 41 T N 1.099 115.648 114.554 -0.007 0.000 2.718 41 T HA -0.201 4.148 4.350 -0.001 0.000 0.266 41 T C 2.234 176.864 174.700 -0.117 0.000 1.033 41 T CA 1.802 63.877 62.100 -0.043 0.000 1.151 41 T CB -0.299 68.567 68.868 -0.003 0.000 0.853 41 T HN 0.130 nan 8.240 nan 0.000 0.466 42 L N -0.276 120.847 121.223 -0.167 0.000 2.435 42 L HA 0.446 4.785 4.340 -0.001 0.000 0.195 42 L C 2.674 179.235 176.870 -0.514 0.000 1.072 42 L CA 1.115 55.836 54.840 -0.199 0.000 0.833 42 L CB -0.794 41.265 42.059 0.001 0.000 1.081 42 L HN 0.256 nan 8.230 nan 0.000 0.485 43 G N -0.481 107.664 108.800 -1.091 0.000 2.442 43 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.219 43 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.219 43 G C 1.365 175.255 174.900 -1.682 0.000 1.141 43 G CA 1.131 45.023 45.100 -2.013 0.000 0.763 43 G HN 0.448 nan 8.290 nan 0.000 0.554 44 N N -0.231 117.666 118.700 -1.339 0.000 2.188 44 N HA -0.045 4.695 4.740 -0.001 0.000 0.184 44 N C 2.030 177.323 175.510 -0.362 0.000 1.018 44 N CA 0.765 53.419 53.050 -0.659 0.000 0.858 44 N CB -0.238 38.090 38.487 -0.265 0.000 0.989 44 N HN 0.211 nan 8.380 nan 0.000 0.426 45 L N -0.044 120.985 121.223 -0.323 0.000 2.093 45 L HA 0.102 4.441 4.340 -0.001 0.000 0.208 45 L C 1.659 178.433 176.870 -0.160 0.000 1.085 45 L CA 1.194 55.922 54.840 -0.187 0.000 0.755 45 L CB -0.359 41.614 42.059 -0.144 0.000 0.904 45 L HN 0.216 nan 8.230 nan 0.000 0.435 46 I N -1.047 119.397 120.570 -0.210 0.000 2.233 46 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 46 I C 2.677 178.724 176.117 -0.116 0.000 1.093 46 I CA 1.061 62.281 61.300 -0.133 0.000 1.380 46 I CB -0.498 37.433 38.000 -0.116 0.000 1.067 46 I HN 0.187 nan 8.210 nan 0.000 0.413 47 R N 1.032 121.430 120.500 -0.170 0.000 2.097 47 R HA -0.261 4.079 4.340 -0.001 0.000 0.236 47 R C 2.318 178.577 176.300 -0.069 0.000 1.135 47 R CA 2.051 58.098 56.100 -0.088 0.000 0.934 47 R CB -0.531 29.757 30.300 -0.020 0.000 0.846 47 R HN 0.382 nan 8.270 nan 0.000 0.431 48 A N 0.895 123.670 122.820 -0.075 0.000 1.986 48 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 48 A C 1.996 179.556 177.584 -0.039 0.000 1.171 48 A CA 1.662 53.667 52.037 -0.053 0.000 0.640 48 A CB -0.389 18.577 19.000 -0.056 0.000 0.811 48 A HN 0.429 nan 8.150 nan 0.000 0.451 49 E N -0.355 119.821 120.200 -0.040 0.000 2.060 49 E HA -0.016 4.334 4.350 -0.001 0.000 0.189 49 E C 2.003 178.603 176.600 0.000 0.000 0.974 49 E CA 0.606 56.995 56.400 -0.017 0.000 0.808 49 E CB -0.338 29.353 29.700 -0.015 0.000 0.768 49 E HN 0.654 nan 8.360 nan 0.000 0.453 50 L N 0.743 121.966 121.223 -0.001 0.000 2.263 50 L HA -0.214 4.125 4.340 -0.001 0.000 0.216 50 L C 2.126 179.006 176.870 0.017 0.000 1.111 50 L CA 0.449 55.301 54.840 0.019 0.000 0.773 50 L CB -0.228 41.838 42.059 0.012 0.000 0.906 50 L HN 0.105 nan 8.230 nan 0.000 0.439 51 L N -0.685 120.535 121.223 -0.005 0.000 2.341 51 L HA -0.033 4.306 4.340 -0.001 0.000 0.214 51 L C 2.092 178.966 176.870 0.008 0.000 1.115 51 L CA 1.164 56.000 54.840 -0.006 0.000 0.820 51 L CB -0.865 41.177 42.059 -0.028 0.000 0.944 51 L HN 0.289 nan 8.230 nan 0.000 0.452 52 N N -0.717 117.989 118.700 0.010 0.000 2.300 52 N HA -0.101 4.638 4.740 -0.001 0.000 0.179 52 N C 0.594 176.120 175.510 0.026 0.000 1.016 52 N CA 0.374 53.432 53.050 0.014 0.000 0.876 52 N CB -0.203 38.289 38.487 0.009 0.000 0.979 52 N HN 0.266 nan 8.380 nan 0.000 0.432 53 D N 1.304 121.730 120.400 0.044 0.000 2.382 53 D HA 0.025 4.664 4.640 -0.001 0.000 0.259 53 D C 0.722 177.062 176.300 0.067 0.000 1.224 53 D CA 0.121 54.162 54.000 0.067 0.000 0.894 53 D CB 0.625 41.500 40.800 0.125 0.000 1.127 53 D HN 0.040 nan 8.370 nan 0.000 0.487 54 R N 2.649 123.171 120.500 0.037 0.000 2.297 54 R HA 0.068 4.407 4.340 -0.001 0.000 0.197 54 R C 1.069 177.392 176.300 0.039 0.000 0.943 54 R CA 0.358 56.475 56.100 0.029 0.000 1.038 54 R CB 0.492 30.796 30.300 0.007 0.000 0.957 54 R HN 0.296 nan 8.270 nan 0.000 0.484 55 K N 0.697 121.127 120.400 0.049 0.000 2.446 55 K HA 0.151 4.470 4.320 -0.001 0.000 0.203 55 K C -0.449 176.297 176.600 0.245 0.000 1.027 55 K CA 0.087 56.426 56.287 0.087 0.000 1.166 55 K CB 0.995 33.430 32.500 -0.108 0.000 0.869 55 K HN -0.084 nan 8.250 nan 0.000 0.504 56 V N 2.088 122.115 119.914 0.189 0.000 2.370 56 V HA 0.148 4.267 4.120 -0.001 0.000 0.279 56 V C 1.040 177.212 176.094 0.130 0.000 1.029 56 V CA -0.252 62.150 62.300 0.169 0.000 0.870 56 V CB 1.462 33.364 31.823 0.133 0.000 0.984 56 V HN 0.247 nan 8.190 nan 0.000 0.451 57 L N 5.167 126.479 121.223 0.148 0.000 2.477 57 L HA 0.372 4.711 4.340 -0.001 0.000 0.220 57 L C 0.113 177.123 176.870 0.233 0.000 1.106 57 L CA 0.793 55.726 54.840 0.155 0.000 0.851 57 L CB 0.135 42.276 42.059 0.138 0.000 0.994 57 L HN 0.560 nan 8.230 nan 0.000 0.462 58 F N 0.261 120.238 119.950 0.046 0.000 2.652 58 F HA 0.618 5.144 4.527 -0.001 0.000 0.320 58 F C -1.581 174.248 175.800 0.048 0.000 1.115 58 F CA -0.807 57.218 58.000 0.042 0.000 1.053 58 F CB 1.103 40.124 39.000 0.036 0.000 1.297 58 F HN -0.281 nan 8.300 nan 0.000 0.471 59 A N 4.293 126.695 122.820 -0.697 0.000 2.465 59 A HA 0.980 5.299 4.320 -0.001 0.000 0.292 59 A C -1.774 175.414 177.584 -0.659 0.000 1.041 59 A CA 0.034 51.790 52.037 -0.468 0.000 0.718 59 A CB 1.265 20.162 19.000 -0.172 0.000 1.266 59 A HN 1.958 nan 8.150 nan 0.000 0.403 60 A N 1.324 123.899 122.820 -0.409 0.000 2.577 60 A HA 0.782 5.101 4.320 -0.001 0.000 0.297 60 A C -1.190 176.432 177.584 0.063 0.000 1.060 60 A CA -0.369 51.550 52.037 -0.198 0.000 0.697 60 A CB 0.738 19.585 19.000 -0.255 0.000 1.281 60 A HN 2.133 nan 8.150 nan 0.000 0.402 61 Y N 0.524 120.786 120.300 -0.064 0.000 2.598 61 Y HA 0.872 5.421 4.550 -0.002 0.000 0.340 61 Y C -0.551 175.353 175.900 0.008 0.000 1.038 61 Y CA -0.891 57.196 58.100 -0.022 0.000 1.100 61 Y CB 1.854 40.188 38.460 -0.210 0.000 1.281 61 Y HN 0.846 nan 8.280 nan 0.000 0.488 62 K N 1.072 121.419 120.400 -0.089 0.000 2.575 62 K HA 0.533 4.852 4.320 -0.001 0.000 0.255 62 K C -2.378 174.279 176.600 0.095 0.000 0.953 62 K CA -0.893 55.281 56.287 -0.188 0.000 0.840 62 K CB 1.665 34.112 32.500 -0.088 0.000 1.303 62 K HN 0.545 nan 8.250 nan 0.000 0.438 63 V N 3.590 123.543 119.914 0.066 0.000 2.322 63 V HA 0.079 4.198 4.120 -0.001 0.000 0.258 63 V C 1.225 177.375 176.094 0.094 0.000 1.074 63 V CA -0.248 62.135 62.300 0.138 0.000 0.909 63 V CB 0.321 32.177 31.823 0.055 0.000 1.090 63 V HN 0.935 nan 8.190 nan 0.000 0.486 64 E N 2.025 122.306 120.200 0.134 0.000 2.118 64 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 64 E C 0.374 177.045 176.600 0.119 0.000 0.992 64 E CA 1.251 57.721 56.400 0.117 0.000 0.804 64 E CB 0.200 29.989 29.700 0.149 0.000 0.741 64 E HN 0.820 nan 8.360 nan 0.000 0.458 65 H N -1.902 117.208 119.070 0.067 0.000 2.954 65 H HA 0.118 4.673 4.556 -0.001 0.000 0.361 65 H C -2.214 173.064 175.328 -0.084 0.000 1.122 65 H CA -1.666 54.343 56.048 -0.064 0.000 1.217 65 H CB 2.211 31.923 29.762 -0.084 0.000 1.776 65 H HN -0.212 nan 8.280 nan 0.000 0.533 66 P HA 0.012 nan 4.420 nan 0.000 0.251 66 P C 0.994 178.341 177.300 0.078 0.000 1.223 66 P CA 0.517 63.598 63.100 -0.032 0.000 0.796 66 P CB 0.163 31.805 31.700 -0.097 0.000 1.068 67 F N -0.413 119.496 119.950 -0.069 0.000 2.307 67 F HA -0.076 4.451 4.527 0.001 0.000 0.301 67 F C 0.943 176.487 175.800 -0.428 0.000 1.076 67 F CA 0.423 58.144 58.000 -0.464 0.000 1.383 67 F CB -0.221 38.110 39.000 -1.116 0.000 1.055 67 F HN -0.168 nan 8.300 nan 0.000 0.526 68 F N -0.600 119.517 119.950 0.279 0.000 2.495 68 F HA 0.534 5.060 4.527 -0.002 0.000 0.327 68 F C 0.206 176.077 175.800 0.118 0.000 1.103 68 F CA -1.426 56.665 58.000 0.153 0.000 0.949 68 F CB 1.206 40.282 39.000 0.126 0.000 1.142 68 F HN -0.389 nan 8.300 nan 0.000 0.457 69 A N 4.657 127.644 122.820 0.279 0.000 2.807 69 A HA 0.602 4.921 4.320 -0.001 0.000 0.307 69 A C -0.140 177.546 177.584 0.170 0.000 1.532 69 A CA -0.349 51.803 52.037 0.192 0.000 1.215 69 A CB -0.411 18.685 19.000 0.159 0.000 1.127 69 A HN 0.880 nan 8.150 nan 0.000 0.543 70 R N 1.061 121.676 120.500 0.191 0.000 2.633 70 R HA 0.618 4.957 4.340 -0.001 0.000 0.255 70 R C -1.395 175.037 176.300 0.219 0.000 1.106 70 R CA -0.661 55.517 56.100 0.129 0.000 0.959 70 R CB 0.659 31.013 30.300 0.091 0.000 1.259 70 R HN 0.685 nan 8.270 nan 0.000 0.453 71 F N -0.039 120.010 119.950 0.166 0.000 2.691 71 F HA 0.734 5.261 4.527 -0.001 0.000 0.334 71 F C -1.328 174.605 175.800 0.222 0.000 1.107 71 F CA -1.341 56.764 58.000 0.175 0.000 0.991 71 F CB 1.744 40.849 39.000 0.175 0.000 1.400 71 F HN 0.414 nan 8.300 nan 0.000 0.503 72 K N 1.506 122.259 120.400 0.587 0.000 2.471 72 K HA 0.573 4.892 4.320 -0.001 0.000 0.252 72 K C -2.027 174.886 176.600 0.522 0.000 0.938 72 K CA -0.876 55.679 56.287 0.447 0.000 0.796 72 K CB 2.533 35.191 32.500 0.264 0.000 1.161 72 K HN 0.576 nan 8.250 nan 0.000 0.425 73 L N 3.305 124.833 121.223 0.509 0.000 2.272 73 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 73 L C -0.526 176.528 176.870 0.306 0.000 1.032 73 L CA -0.246 54.838 54.840 0.408 0.000 0.810 73 L CB 1.066 43.400 42.059 0.458 0.000 1.205 73 L HN 0.539 nan 8.230 nan 0.000 0.422 74 R N 5.224 125.894 120.500 0.284 0.000 2.393 74 R HA 0.730 5.070 4.340 -0.001 0.000 0.310 74 R C -1.385 175.113 176.300 0.330 0.000 0.968 74 R CA -0.531 55.753 56.100 0.307 0.000 0.867 74 R CB 0.988 31.525 30.300 0.395 0.000 1.124 74 R HN 0.709 nan 8.270 nan 0.000 0.450 75 I N 3.073 123.805 120.570 0.271 0.000 2.533 75 I HA 0.270 4.440 4.170 -0.001 0.000 0.290 75 I C -0.825 175.417 176.117 0.208 0.000 1.056 75 I CA -0.691 60.744 61.300 0.226 0.000 1.057 75 I CB 2.343 40.418 38.000 0.125 0.000 1.240 75 I HN 0.560 nan 8.210 nan 0.000 0.423 76 Q N 4.516 124.458 119.800 0.237 0.000 2.372 76 Q HA 0.684 5.023 4.340 -0.001 0.000 0.273 76 Q C -1.462 174.616 176.000 0.130 0.000 1.078 76 Q CA -0.560 55.336 55.803 0.155 0.000 0.806 76 Q CB 2.638 31.468 28.738 0.153 0.000 1.332 76 Q HN 0.773 nan 8.270 nan 0.000 0.435 77 T N -0.744 113.864 114.554 0.090 0.000 2.901 77 T HA 0.502 4.852 4.350 -0.001 0.000 0.293 77 T C -0.123 174.656 174.700 0.131 0.000 1.084 77 T CA -0.801 61.370 62.100 0.119 0.000 1.008 77 T CB 1.307 70.202 68.868 0.044 0.000 1.170 77 T HN 0.650 nan 8.240 nan 0.000 0.509 78 T N 0.020 114.680 114.554 0.177 0.000 2.940 78 T HA 0.166 4.515 4.350 -0.001 0.000 0.309 78 T C 0.332 175.109 174.700 0.128 0.000 1.056 78 T CA -0.765 61.414 62.100 0.131 0.000 1.137 78 T CB 0.317 69.256 68.868 0.117 0.000 0.976 78 T HN 0.859 nan 8.240 nan 0.000 0.547 79 E N 1.358 121.608 120.200 0.085 0.000 2.529 79 E HA 0.170 4.519 4.350 -0.001 0.000 0.259 79 E C 1.321 177.972 176.600 0.085 0.000 0.966 79 E CA 0.924 57.367 56.400 0.072 0.000 0.937 79 E CB -0.463 29.265 29.700 0.048 0.000 0.923 79 E HN 1.097 nan 8.360 nan 0.000 0.468 80 G N 3.789 112.642 108.800 0.089 0.000 2.254 80 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.225 80 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.225 80 G C -0.200 174.800 174.900 0.166 0.000 1.003 80 G CA 0.234 45.393 45.100 0.099 0.000 0.622 80 G HN 0.661 nan 8.290 nan 0.000 0.507 81 Y N 2.233 122.546 120.300 0.022 0.000 2.402 81 Y HA 0.505 5.054 4.550 -0.001 0.000 0.332 81 Y C 0.177 176.094 175.900 0.028 0.000 0.960 81 Y CA -0.800 57.315 58.100 0.025 0.000 1.228 81 Y CB 0.795 39.271 38.460 0.027 0.000 1.120 81 Y HN 0.255 nan 8.280 nan 0.000 0.491 82 D N 8.696 129.085 120.400 -0.020 0.000 2.425 82 D HA 0.033 4.672 4.640 -0.001 0.000 0.247 82 D C -1.508 174.624 176.300 -0.281 0.000 1.147 82 D CA -1.484 52.453 54.000 -0.104 0.000 0.879 82 D CB 1.366 42.141 40.800 -0.041 0.000 1.179 82 D HN 0.291 nan 8.370 nan 0.000 0.456 83 P HA -0.273 nan 4.420 nan 0.000 0.217 83 P C 0.790 177.987 177.300 -0.172 0.000 1.158 83 P CA 1.730 64.718 63.100 -0.187 0.000 0.887 83 P CB 0.108 31.768 31.700 -0.066 0.000 0.792 84 K N -0.384 119.950 120.400 -0.109 0.000 2.044 84 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 84 K C 1.951 178.504 176.600 -0.079 0.000 1.049 84 K CA 1.685 57.932 56.287 -0.068 0.000 0.927 84 K CB -0.639 31.834 32.500 -0.044 0.000 0.713 84 K HN 0.172 nan 8.250 nan 0.000 0.443 85 D N 0.816 121.143 120.400 -0.121 0.000 2.123 85 D HA -0.175 4.465 4.640 -0.001 0.000 0.196 85 D C 1.945 178.181 176.300 -0.106 0.000 0.992 85 D CA 1.454 55.407 54.000 -0.078 0.000 0.833 85 D CB -0.192 40.591 40.800 -0.029 0.000 0.954 85 D HN 0.252 nan 8.370 nan 0.000 0.455 86 A N 0.904 123.510 122.820 -0.356 0.000 1.908 86 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 86 A C 2.228 179.802 177.584 -0.018 0.000 1.181 86 A CA 1.253 53.152 52.037 -0.229 0.000 0.627 86 A CB -0.688 18.100 19.000 -0.354 0.000 0.818 86 A HN 0.263 nan 8.150 nan 0.000 0.445 87 L N -0.434 120.777 121.223 -0.019 0.000 2.044 87 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 87 L C 2.267 179.168 176.870 0.052 0.000 1.075 87 L CA 2.096 56.963 54.840 0.044 0.000 0.747 87 L CB -0.472 41.631 42.059 0.073 0.000 0.903 87 L HN 0.273 nan 8.230 nan 0.000 0.435 88 K N 0.123 120.544 120.400 0.035 0.000 2.000 88 K HA -0.264 4.055 4.320 -0.001 0.000 0.218 88 K C 1.901 178.534 176.600 0.055 0.000 1.053 88 K CA 2.483 58.796 56.287 0.043 0.000 0.946 88 K CB -0.796 31.724 32.500 0.034 0.000 0.723 88 K HN 0.541 nan 8.250 nan 0.000 0.446 89 N N 0.619 119.363 118.700 0.072 0.000 2.061 89 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 89 N C 1.944 177.495 175.510 0.069 0.000 1.030 89 N CA 1.156 54.256 53.050 0.083 0.000 0.856 89 N CB -0.258 38.308 38.487 0.131 0.000 1.023 89 N HN 0.251 nan 8.380 nan 0.000 0.424 90 A N 0.613 123.475 122.820 0.070 0.000 1.948 90 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 90 A C 2.410 180.019 177.584 0.041 0.000 1.177 90 A CA 1.315 53.384 52.037 0.053 0.000 0.636 90 A CB -1.049 17.982 19.000 0.051 0.000 0.815 90 A HN 0.511 nan 8.150 nan 0.000 0.449 91 C N -0.592 118.737 119.300 0.049 0.000 2.476 91 C HA -0.060 4.399 4.460 -0.001 0.000 0.278 91 C C 2.679 177.690 174.990 0.034 0.000 1.274 91 C CA 0.904 59.949 59.018 0.044 0.000 1.713 91 C CB -1.447 26.328 27.740 0.058 0.000 2.039 91 C HN 0.652 nan 8.230 nan 0.000 0.484 92 N N 0.848 119.570 118.700 0.036 0.000 2.104 92 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 92 N C 1.973 177.498 175.510 0.024 0.000 1.024 92 N CA 1.672 54.740 53.050 0.030 0.000 0.853 92 N CB -0.534 37.972 38.487 0.032 0.000 1.008 92 N HN 0.497 nan 8.380 nan 0.000 0.424 93 S N 1.239 116.955 115.700 0.027 0.000 2.365 93 S HA -0.092 4.377 4.470 -0.001 0.000 0.225 93 S C 2.106 176.714 174.600 0.014 0.000 1.039 93 S CA 0.838 59.051 58.200 0.022 0.000 1.033 93 S CB -0.259 62.956 63.200 0.025 0.000 0.887 93 S HN 0.223 nan 8.310 nan 0.000 0.447 94 I N 0.871 121.448 120.570 0.011 0.000 2.163 94 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 94 I C 2.239 178.357 176.117 0.002 0.000 1.085 94 I CA 1.492 62.793 61.300 0.002 0.000 1.347 94 I CB -0.385 37.612 38.000 -0.004 0.000 1.044 94 I HN 0.346 nan 8.210 nan 0.000 0.408 95 I N 0.765 121.340 120.570 0.008 0.000 2.226 95 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 95 I C 2.166 178.288 176.117 0.008 0.000 1.100 95 I CA 1.272 62.576 61.300 0.007 0.000 1.374 95 I CB -0.480 37.528 38.000 0.013 0.000 1.057 95 I HN 0.306 nan 8.210 nan 0.000 0.413 96 N N 0.951 119.658 118.700 0.011 0.000 2.244 96 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 96 N C 1.733 177.249 175.510 0.011 0.000 1.016 96 N CA 1.167 54.224 53.050 0.012 0.000 0.866 96 N CB -0.173 38.322 38.487 0.014 0.000 0.980 96 N HN 0.402 nan 8.380 nan 0.000 0.430 97 K N 0.531 120.936 120.400 0.008 0.000 2.103 97 K HA 0.060 4.379 4.320 -0.001 0.000 0.204 97 K C 2.010 178.613 176.600 0.005 0.000 1.052 97 K CA 0.583 56.874 56.287 0.007 0.000 0.945 97 K CB -0.021 32.480 32.500 0.003 0.000 0.722 97 K HN 0.095 nan 8.250 nan 0.000 0.443 98 L N -0.240 120.983 121.223 -0.001 0.000 2.156 98 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 98 L C 2.454 179.323 176.870 -0.000 0.000 1.095 98 L CA 1.067 55.903 54.840 -0.008 0.000 0.770 98 L CB -0.507 41.542 42.059 -0.016 0.000 0.914 98 L HN 0.295 nan 8.230 nan 0.000 0.439 99 G N -0.394 108.410 108.800 0.006 0.000 2.408 99 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 99 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 99 G C 1.741 176.654 174.900 0.022 0.000 1.150 99 G CA 0.808 45.915 45.100 0.012 0.000 0.776 99 G HN 0.443 nan 8.290 nan 0.000 0.542 100 A N 0.623 123.457 122.820 0.022 0.000 1.874 100 A HA 0.195 4.514 4.320 -0.001 0.000 0.214 100 A C 2.276 179.886 177.584 0.044 0.000 1.189 100 A CA 1.091 53.147 52.037 0.031 0.000 0.615 100 A CB -0.527 18.489 19.000 0.026 0.000 0.830 100 A HN 0.301 nan 8.150 nan 0.000 0.443 101 L N 0.001 121.245 121.223 0.035 0.000 2.129 101 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 101 L C 2.298 179.212 176.870 0.074 0.000 1.087 101 L CA 2.701 57.568 54.840 0.046 0.000 0.757 101 L CB -0.642 41.424 42.059 0.012 0.000 0.896 101 L HN 0.613 nan 8.230 nan 0.000 0.434 102 K N -0.691 119.740 120.400 0.052 0.000 1.984 102 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 102 K C 1.900 178.579 176.600 0.131 0.000 1.046 102 K CA 2.177 58.506 56.287 0.070 0.000 0.934 102 K CB -0.099 32.418 32.500 0.029 0.000 0.717 102 K HN 0.374 nan 8.250 nan 0.000 0.438 103 T N 0.844 115.453 114.554 0.092 0.000 2.821 103 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 103 T C 1.700 176.460 174.700 0.100 0.000 1.046 103 T CA 1.192 63.344 62.100 0.088 0.000 1.139 103 T CB -0.459 68.443 68.868 0.056 0.000 0.871 103 T HN 0.218 nan 8.240 nan 0.000 0.454 104 N N 0.717 119.478 118.700 0.101 0.000 2.205 104 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 104 N C 1.418 177.009 175.510 0.135 0.000 1.015 104 N CA 0.803 53.911 53.050 0.097 0.000 0.862 104 N CB -0.434 38.105 38.487 0.086 0.000 0.986 104 N HN 0.450 nan 8.380 nan 0.000 0.429 105 F N 1.803 121.776 119.950 0.037 0.000 2.128 105 F HA -0.043 4.483 4.527 -0.001 0.000 0.295 105 F C 2.272 178.131 175.800 0.098 0.000 1.100 105 F CA 1.123 59.156 58.000 0.054 0.000 1.260 105 F CB -0.130 38.883 39.000 0.020 0.000 1.009 105 F HN -0.052 nan 8.300 nan 0.000 0.476 106 E N -0.237 120.049 120.200 0.144 0.000 2.038 106 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 106 E C 2.099 178.721 176.600 0.037 0.000 1.000 106 E CA 2.569 59.022 56.400 0.089 0.000 0.803 106 E CB -0.363 29.415 29.700 0.130 0.000 0.750 106 E HN 0.465 nan 8.360 nan 0.000 0.448 107 T N 0.493 115.063 114.554 0.026 0.000 2.881 107 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 107 T C 1.536 176.218 174.700 -0.031 0.000 1.068 107 T CA 0.890 62.995 62.100 0.008 0.000 1.131 107 T CB -0.108 68.767 68.868 0.012 0.000 0.871 107 T HN 0.026 nan 8.240 nan 0.000 0.479 108 E N 0.285 120.445 120.200 -0.066 0.000 2.072 108 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 108 E C 1.780 178.300 176.600 -0.135 0.000 0.985 108 E CA 0.764 57.099 56.400 -0.108 0.000 0.801 108 E CB -0.338 29.278 29.700 -0.140 0.000 0.750 108 E HN 0.711 nan 8.360 nan 0.000 0.452 109 W N 1.909 122.978 121.300 -0.385 0.000 2.409 109 W HA -0.088 4.572 4.660 -0.001 0.000 0.299 109 W C 0.934 177.350 176.519 -0.172 0.000 1.203 109 W CA 0.830 57.968 57.345 -0.345 0.000 1.298 109 W CB -0.166 29.014 29.460 -0.466 0.000 1.127 109 W HN 0.014 nan 8.180 nan 0.000 0.528 110 N N 1.456 120.122 118.700 -0.056 0.000 2.609 110 N HA -0.092 4.647 4.740 -0.001 0.000 0.190 110 N C 1.339 176.742 175.510 -0.177 0.000 1.157 110 N CA 1.002 53.991 53.050 -0.102 0.000 0.918 110 N CB -0.437 38.061 38.487 0.018 0.000 0.978 110 N HN 0.343 nan 8.380 nan 0.000 0.448 111 L N -0.350 120.745 121.223 -0.214 0.000 2.693 111 L HA 0.136 4.475 4.340 -0.001 0.000 0.235 111 L C 0.771 177.502 176.870 -0.232 0.000 1.127 111 L CA 0.017 54.749 54.840 -0.180 0.000 0.914 111 L CB 0.216 42.201 42.059 -0.123 0.000 1.193 111 L HN -0.036 nan 8.230 nan 0.000 0.502 112 Q N 0.298 119.872 119.800 -0.376 0.000 2.173 112 Q HA 0.511 4.850 4.340 -0.001 0.000 0.186 112 Q C -0.262 175.546 176.000 -0.321 0.000 1.018 112 Q CA 0.075 55.651 55.803 -0.378 0.000 1.064 112 Q CB 1.242 29.635 28.738 -0.574 0.000 1.130 112 Q HN -0.054 nan 8.270 nan 0.000 0.553 113 T N 0.057 114.451 114.554 -0.268 0.000 3.041 113 T HA 0.495 4.845 4.350 -0.001 0.000 0.321 113 T C -0.554 174.054 174.700 -0.154 0.000 1.184 113 T CA -0.675 61.312 62.100 -0.189 0.000 1.050 113 T CB 1.600 70.393 68.868 -0.125 0.000 1.159 113 T HN 0.608 nan 8.240 nan 0.000 0.469 114 L N 0.000 121.153 121.223 -0.117 0.000 2.949 114 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 114 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 114 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502