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 3gtm_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 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 N N 1.585 120.258 118.700 -0.045 0.000 2.299 2 N HA 0.288 5.028 4.740 -0.000 0.000 0.187 2 N C 0.353 175.814 175.510 -0.083 0.000 1.099 2 N CA 0.672 53.689 53.050 -0.055 0.000 0.867 2 N CB 0.700 39.156 38.487 -0.052 0.000 0.974 2 N HN 0.435 nan 8.380 nan 0.000 0.477 3 A N 3.021 125.787 122.820 -0.091 0.000 2.498 3 A HA 0.239 4.559 4.320 -0.000 0.000 0.239 3 A C -1.495 176.026 177.584 -0.105 0.000 1.068 3 A CA -0.708 51.260 52.037 -0.116 0.000 0.766 3 A CB -0.255 18.688 19.000 -0.095 0.000 1.003 3 A HN 0.082 nan 8.150 nan 0.000 0.497 4 P HA 0.108 nan 4.420 nan 0.000 0.272 4 P C -0.635 176.563 177.300 -0.170 0.000 1.254 4 P CA -0.405 62.620 63.100 -0.125 0.000 0.795 4 P CB 0.410 32.053 31.700 -0.095 0.000 1.022 5 D N 0.632 120.858 120.400 -0.291 0.000 2.345 5 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 5 D C 1.570 177.621 176.300 -0.415 0.000 1.108 5 D CA -0.288 53.461 54.000 -0.418 0.000 0.894 5 D CB 0.816 41.141 40.800 -0.792 0.000 1.203 5 D HN 0.146 nan 8.370 nan 0.000 0.430 6 R N 1.899 122.283 120.500 -0.193 0.000 2.170 6 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 6 R C 1.775 178.113 176.300 0.064 0.000 1.145 6 R CA 1.002 57.096 56.100 -0.010 0.000 0.984 6 R CB -0.552 29.815 30.300 0.111 0.000 0.869 6 R HN 0.566 nan 8.270 nan 0.000 0.455 7 F N -0.264 119.691 119.950 0.009 0.000 2.754 7 F HA 0.275 4.800 4.527 -0.004 0.000 0.297 7 F C 0.933 176.512 175.800 -0.368 0.000 1.122 7 F CA -0.356 57.498 58.000 -0.245 0.000 1.400 7 F CB -0.499 38.263 39.000 -0.398 0.000 1.117 7 F HN -0.134 nan 8.300 nan 0.000 0.587 8 E N 1.575 121.486 120.200 -0.482 0.000 2.520 8 E HA -0.034 4.316 4.350 -0.000 0.000 0.201 8 E C 1.614 178.187 176.600 -0.044 0.000 1.122 8 E CA 0.285 56.534 56.400 -0.251 0.000 0.896 8 E CB -0.244 29.282 29.700 -0.289 0.000 0.891 8 E HN 0.597 nan 8.360 nan 0.000 0.533 9 L N -0.783 120.466 121.223 0.043 0.000 2.316 9 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 9 L C 1.961 178.998 176.870 0.278 0.000 1.070 9 L CA 0.733 55.697 54.840 0.206 0.000 0.820 9 L CB -0.103 42.144 42.059 0.314 0.000 0.992 9 L HN 0.228 nan 8.230 nan 0.000 0.466 10 F N -2.712 117.314 119.950 0.127 0.000 2.752 10 F HA 0.369 4.897 4.527 0.002 0.000 0.310 10 F C 0.679 176.549 175.800 0.117 0.000 1.097 10 F CA -0.546 57.522 58.000 0.112 0.000 1.238 10 F CB 0.181 39.238 39.000 0.096 0.000 1.061 10 F HN -0.296 nan 8.300 nan 0.000 0.591 11 L N 2.775 123.796 121.223 -0.335 0.000 2.357 11 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 11 L C -0.020 176.834 176.870 -0.026 0.000 1.080 11 L CA -0.719 54.022 54.840 -0.166 0.000 0.803 11 L CB 1.779 43.723 42.059 -0.192 0.000 1.174 11 L HN 0.119 nan 8.230 nan 0.000 0.443 12 L N 1.289 122.507 121.223 -0.008 0.000 2.543 12 L HA 0.551 4.891 4.340 -0.000 0.000 0.231 12 L C 0.997 177.870 176.870 0.004 0.000 1.194 12 L CA 0.062 54.903 54.840 0.001 0.000 0.823 12 L CB 0.363 42.419 42.059 -0.003 0.000 1.374 12 L HN 0.666 nan 8.230 nan 0.000 0.507 13 G N -1.619 107.176 108.800 -0.008 0.000 3.310 13 G HA2 0.319 4.279 3.960 -0.000 0.000 0.176 13 G HA3 0.319 4.279 3.960 -0.000 0.000 0.176 13 G C -0.782 174.110 174.900 -0.014 0.000 1.307 13 G CA -0.313 44.782 45.100 -0.008 0.000 0.935 13 G HN 0.450 nan 8.290 nan 0.000 0.628 14 E N 0.736 120.923 120.200 -0.021 0.000 2.055 14 E HA 0.431 4.781 4.350 -0.000 0.000 0.274 14 E C 0.328 176.911 176.600 -0.027 0.000 0.949 14 E CA 0.186 56.573 56.400 -0.022 0.000 0.775 14 E CB 0.840 30.528 29.700 -0.021 0.000 1.097 14 E HN 0.881 nan 8.360 nan 0.000 0.404 15 G N 4.014 112.798 108.800 -0.026 0.000 2.273 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 15 G C -0.056 174.823 174.900 -0.034 0.000 1.047 15 G CA 0.188 45.271 45.100 -0.029 0.000 0.869 15 G HN 0.575 nan 8.290 nan 0.000 0.502 16 E N 0.560 120.739 120.200 -0.035 0.000 2.089 16 E HA 0.398 4.748 4.350 -0.000 0.000 0.284 16 E C 0.362 176.937 176.600 -0.042 0.000 1.023 16 E CA -0.199 56.176 56.400 -0.041 0.000 0.819 16 E CB 0.967 30.644 29.700 -0.039 0.000 1.076 16 E HN 0.186 nan 8.360 nan 0.000 0.396 17 S N 2.926 118.595 115.700 -0.052 0.000 2.549 17 S HA 0.016 4.486 4.470 -0.000 0.000 0.279 17 S C 1.320 175.875 174.600 -0.075 0.000 1.321 17 S CA -0.454 57.710 58.200 -0.060 0.000 1.054 17 S CB 0.594 63.754 63.200 -0.068 0.000 0.899 17 S HN 0.426 nan 8.310 nan 0.000 0.497 18 K N 2.702 123.058 120.400 -0.073 0.000 2.113 18 K HA 0.021 4.341 4.320 -0.000 0.000 0.208 18 K C 0.241 176.738 176.600 -0.172 0.000 1.047 18 K CA 1.334 57.571 56.287 -0.083 0.000 0.928 18 K CB -0.269 32.196 32.500 -0.058 0.000 0.716 18 K HN 0.600 nan 8.250 nan 0.000 0.446 19 L N 0.630 121.726 121.223 -0.211 0.000 2.386 19 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 19 L C -0.612 176.130 176.870 -0.213 0.000 0.993 19 L CA -0.763 53.885 54.840 -0.321 0.000 0.819 19 L CB 2.254 44.063 42.059 -0.417 0.000 1.294 19 L HN -0.247 nan 8.230 nan 0.000 0.414 20 K N 3.214 123.493 120.400 -0.203 0.000 2.358 20 K HA 0.599 4.919 4.320 -0.000 0.000 0.260 20 K C -1.176 175.351 176.600 -0.122 0.000 0.956 20 K CA -0.256 55.953 56.287 -0.131 0.000 0.834 20 K CB 1.460 33.903 32.500 -0.095 0.000 1.102 20 K HN 0.453 nan 8.250 nan 0.000 0.431 21 I N 4.071 124.582 120.570 -0.098 0.000 2.328 21 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 21 I C -0.686 175.403 176.117 -0.048 0.000 1.012 21 I CA -0.430 60.824 61.300 -0.077 0.000 1.195 21 I CB 1.172 39.124 38.000 -0.080 0.000 1.350 21 I HN 0.523 nan 8.210 nan 0.000 0.464 22 D N 8.280 128.661 120.400 -0.032 0.000 2.457 22 D HA 0.406 5.046 4.640 -0.000 0.000 0.240 22 D C -2.591 173.703 176.300 -0.010 0.000 1.041 22 D CA -1.302 52.686 54.000 -0.020 0.000 0.861 22 D CB 2.534 43.325 40.800 -0.015 0.000 1.394 22 D HN 0.137 nan 8.370 nan 0.000 0.473 23 P HA 0.163 nan 4.420 nan 0.000 0.286 23 P C -0.654 176.646 177.300 -0.001 0.000 1.269 23 P CA -0.435 62.662 63.100 -0.005 0.000 0.787 23 P CB 0.641 32.336 31.700 -0.009 0.000 0.920 24 D N 1.688 122.089 120.400 0.003 0.000 2.358 24 D HA 0.024 4.664 4.640 -0.000 0.000 0.258 24 D C 1.255 177.548 176.300 -0.010 0.000 1.223 24 D CA 0.160 54.160 54.000 -0.001 0.000 0.886 24 D CB 0.537 41.336 40.800 -0.001 0.000 1.120 24 D HN 0.309 nan 8.370 nan 0.000 0.482 25 T N 1.094 115.642 114.554 -0.011 0.000 2.995 25 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 25 T C 1.471 176.159 174.700 -0.019 0.000 1.091 25 T CA 0.683 62.775 62.100 -0.013 0.000 1.128 25 T CB -0.071 68.791 68.868 -0.010 0.000 0.891 25 T HN 0.349 nan 8.240 nan 0.000 0.492 26 K N 1.265 121.649 120.400 -0.027 0.000 2.365 26 K HA 0.410 4.730 4.320 -0.000 0.000 0.199 26 K C 0.872 177.446 176.600 -0.044 0.000 1.045 26 K CA 0.561 56.827 56.287 -0.036 0.000 0.962 26 K CB 0.059 32.531 32.500 -0.046 0.000 0.759 26 K HN 0.536 nan 8.250 nan 0.000 0.469 27 A N 1.532 124.326 122.820 -0.043 0.000 2.569 27 A HA 0.514 4.834 4.320 -0.000 0.000 0.290 27 A C -2.782 174.787 177.584 -0.024 0.000 1.136 27 A CA -1.463 50.548 52.037 -0.043 0.000 0.710 27 A CB 1.108 20.065 19.000 -0.073 0.000 1.303 27 A HN -0.143 nan 8.150 nan 0.000 0.413 28 P HA 0.256 nan 4.420 nan 0.000 0.285 28 P C -0.316 176.988 177.300 0.006 0.000 1.259 28 P CA -0.089 63.009 63.100 -0.002 0.000 0.794 28 P CB 0.836 32.538 31.700 0.004 0.000 0.940 29 N N 0.322 119.026 118.700 0.008 0.000 2.746 29 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 29 N C -1.192 174.328 175.510 0.016 0.000 1.055 29 N CA 0.908 53.965 53.050 0.013 0.000 0.699 29 N CB -1.174 37.330 38.487 0.028 0.000 0.919 29 N HN 0.700 nan 8.380 nan 0.000 0.548 30 A N -0.049 122.778 122.820 0.011 0.000 2.422 30 A HA 0.761 5.081 4.320 -0.000 0.000 0.302 30 A C -0.432 177.165 177.584 0.022 0.000 1.041 30 A CA -0.429 51.622 52.037 0.024 0.000 0.708 30 A CB 2.226 21.231 19.000 0.007 0.000 1.257 30 A HN 0.092 nan 8.150 nan 0.000 0.414 31 V N 1.726 121.665 119.914 0.042 0.000 2.789 31 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 31 V C -0.580 175.554 176.094 0.065 0.000 1.073 31 V CA -0.581 61.739 62.300 0.034 0.000 0.921 31 V CB 2.097 33.927 31.823 0.012 0.000 1.009 31 V HN 0.679 nan 8.190 nan 0.000 0.426 32 V N 5.635 125.580 119.914 0.053 0.000 2.240 32 V HA 0.393 4.513 4.120 -0.000 0.000 0.265 32 V C 0.087 176.213 176.094 0.053 0.000 1.073 32 V CA -0.195 62.152 62.300 0.078 0.000 0.857 32 V CB 0.539 32.404 31.823 0.070 0.000 1.114 32 V HN 0.651 nan 8.190 nan 0.000 0.469 33 I N 3.437 124.047 120.570 0.066 0.000 2.452 33 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 33 I C 0.550 176.667 176.117 0.000 0.000 1.079 33 I CA 0.531 61.819 61.300 -0.020 0.000 1.387 33 I CB 0.830 38.800 38.000 -0.049 0.000 1.404 33 I HN 0.410 nan 8.210 nan 0.000 0.522 34 T N 6.935 121.426 114.554 -0.104 0.000 2.801 34 T HA 0.408 4.758 4.350 -0.000 0.000 0.306 34 T C -0.131 174.441 174.700 -0.214 0.000 1.020 34 T CA -0.413 61.643 62.100 -0.074 0.000 0.948 34 T CB -0.030 68.815 68.868 -0.038 0.000 0.962 34 T HN 0.078 nan 8.240 nan 0.000 0.465 35 F N 2.258 121.923 119.950 -0.475 0.000 2.450 35 F HA 0.335 4.862 4.527 -0.000 0.000 0.339 35 F C 1.244 176.856 175.800 -0.313 0.000 1.146 35 F CA -0.484 57.209 58.000 -0.511 0.000 1.267 35 F CB 0.602 38.972 39.000 -1.049 0.000 1.178 35 F HN 0.337 nan 8.300 nan 0.000 0.585 36 E N 1.242 121.432 120.200 -0.017 0.000 2.227 36 E HA 0.222 4.572 4.350 -0.000 0.000 0.268 36 E C -0.490 176.153 176.600 0.072 0.000 0.907 36 E CA -0.919 55.489 56.400 0.013 0.000 0.786 36 E CB 1.622 31.312 29.700 -0.016 0.000 1.191 36 E HN 0.337 nan 8.360 nan 0.000 0.411 37 K N 1.147 121.603 120.400 0.093 0.000 3.278 37 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 37 K C -0.159 176.546 176.600 0.176 0.000 0.955 37 K CA 0.948 57.316 56.287 0.134 0.000 0.723 37 K CB -1.190 31.380 32.500 0.116 0.000 1.382 37 K HN 0.499 nan 8.250 nan 0.000 0.461 38 E N 0.183 120.503 120.200 0.200 0.000 2.456 38 E HA 0.488 4.838 4.350 -0.000 0.000 0.276 38 E C 0.165 176.943 176.600 0.298 0.000 0.981 38 E CA -0.503 56.059 56.400 0.270 0.000 0.814 38 E CB 1.936 31.852 29.700 0.360 0.000 1.382 38 E HN 0.269 nan 8.360 nan 0.000 0.459 39 D N -1.625 118.884 120.400 0.182 0.000 3.344 39 D HA 0.154 4.794 4.640 -0.000 0.000 0.308 39 D C 0.796 176.864 176.300 -0.386 0.000 1.356 39 D CA -0.283 53.677 54.000 -0.067 0.000 0.998 39 D CB 0.022 40.816 40.800 -0.010 0.000 1.370 39 D HN 0.336 nan 8.370 nan 0.000 0.610 40 H N -0.448 118.532 119.070 -0.150 0.000 2.462 40 H HA 0.041 4.598 4.556 0.000 0.000 0.292 40 H C 1.436 176.602 175.328 -0.270 0.000 1.049 40 H CA 1.750 57.664 56.048 -0.224 0.000 1.334 40 H CB -0.173 29.556 29.762 -0.055 0.000 1.404 40 H HN 0.420 nan 8.280 nan 0.000 0.544 41 T N 1.250 115.760 114.554 -0.073 0.000 2.737 41 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 41 T C 2.159 176.755 174.700 -0.173 0.000 1.040 41 T CA 1.270 63.316 62.100 -0.091 0.000 1.142 41 T CB -0.137 68.701 68.868 -0.050 0.000 0.861 41 T HN 0.143 nan 8.240 nan 0.000 0.456 42 L N 0.073 121.135 121.223 -0.269 0.000 2.349 42 L HA 0.440 4.780 4.340 -0.000 0.000 0.200 42 L C 2.609 179.109 176.870 -0.616 0.000 1.064 42 L CA 1.091 55.745 54.840 -0.309 0.000 0.821 42 L CB -0.882 41.085 42.059 -0.152 0.000 1.027 42 L HN 0.229 nan 8.230 nan 0.000 0.476 43 G N -0.094 107.981 108.800 -1.209 0.000 2.476 43 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.218 43 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.218 43 G C 1.391 175.410 174.900 -1.467 0.000 1.164 43 G CA 1.255 45.194 45.100 -1.934 0.000 0.768 43 G HN 0.487 nan 8.290 nan 0.000 0.560 44 N N -0.020 118.023 118.700 -1.094 0.000 2.084 44 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 44 N C 2.115 177.457 175.510 -0.278 0.000 1.030 44 N CA 1.221 53.974 53.050 -0.495 0.000 0.849 44 N CB -0.337 38.074 38.487 -0.128 0.000 1.012 44 N HN 0.220 nan 8.380 nan 0.000 0.423 45 L N 0.627 121.692 121.223 -0.263 0.000 2.042 45 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 45 L C 1.926 178.712 176.870 -0.139 0.000 1.076 45 L CA 1.512 56.256 54.840 -0.159 0.000 0.749 45 L CB -0.515 41.461 42.059 -0.139 0.000 0.893 45 L HN 0.322 nan 8.230 nan 0.000 0.432 46 I N -1.124 119.329 120.570 -0.195 0.000 2.179 46 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 46 I C 2.698 178.770 176.117 -0.074 0.000 1.088 46 I CA 1.069 62.299 61.300 -0.116 0.000 1.357 46 I CB -0.523 37.403 38.000 -0.124 0.000 1.051 46 I HN 0.294 nan 8.210 nan 0.000 0.409 47 R N 1.514 121.949 120.500 -0.109 0.000 2.073 47 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 47 R C 2.020 178.312 176.300 -0.014 0.000 1.134 47 R CA 1.779 57.866 56.100 -0.021 0.000 0.952 47 R CB -0.372 29.968 30.300 0.067 0.000 0.850 47 R HN 0.353 nan 8.270 nan 0.000 0.433 48 A N 0.258 123.062 122.820 -0.026 0.000 2.252 48 A HA -0.005 4.315 4.320 -0.000 0.000 0.207 48 A C 1.486 179.060 177.584 -0.016 0.000 1.194 48 A CA 0.621 52.648 52.037 -0.017 0.000 0.809 48 A CB -0.007 18.982 19.000 -0.018 0.000 0.814 48 A HN 0.249 nan 8.150 nan 0.000 0.482 49 E N -1.259 118.932 120.200 -0.015 0.000 2.421 49 E HA 0.149 4.499 4.350 -0.000 0.000 0.209 49 E C 1.406 178.015 176.600 0.015 0.000 0.871 49 E CA -0.034 56.365 56.400 -0.002 0.000 1.064 49 E CB 0.102 29.798 29.700 -0.006 0.000 1.075 49 E HN 0.578 nan 8.360 nan 0.000 0.513 50 L N 1.069 122.302 121.223 0.016 0.000 2.633 50 L HA -0.040 4.300 4.340 -0.000 0.000 0.235 50 L C 1.711 178.601 176.870 0.033 0.000 1.163 50 L CA 0.328 55.190 54.840 0.036 0.000 0.859 50 L CB 0.163 42.245 42.059 0.039 0.000 0.973 50 L HN 0.032 nan 8.230 nan 0.000 0.451 51 L N -1.191 120.042 121.223 0.017 0.000 2.638 51 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 51 L C 1.505 178.385 176.870 0.017 0.000 1.099 51 L CA 0.495 55.340 54.840 0.009 0.000 0.883 51 L CB 0.030 42.084 42.059 -0.009 0.000 1.136 51 L HN 0.172 nan 8.230 nan 0.000 0.492 52 N N -0.911 117.801 118.700 0.020 0.000 2.373 52 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 52 N C -0.001 175.524 175.510 0.025 0.000 1.082 52 N CA 0.173 53.234 53.050 0.018 0.000 0.885 52 N CB -0.126 38.369 38.487 0.014 0.000 0.977 52 N HN 0.163 nan 8.380 nan 0.000 0.462 53 D N 0.844 121.268 120.400 0.040 0.000 2.344 53 D HA 0.106 4.746 4.640 -0.000 0.000 0.253 53 D C 0.592 176.917 176.300 0.042 0.000 1.255 53 D CA -0.098 53.930 54.000 0.047 0.000 0.894 53 D CB 0.444 41.299 40.800 0.091 0.000 1.067 53 D HN -0.013 nan 8.370 nan 0.000 0.492 54 R N 2.479 122.990 120.500 0.019 0.000 2.377 54 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 54 R C 0.939 177.249 176.300 0.016 0.000 1.075 54 R CA 0.663 56.773 56.100 0.016 0.000 1.035 54 R CB 0.269 30.570 30.300 0.003 0.000 0.857 54 R HN 0.208 nan 8.270 nan 0.000 0.475 55 K N 0.007 120.418 120.400 0.018 0.000 2.372 55 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 55 K C -0.147 176.537 176.600 0.141 0.000 1.022 55 K CA 0.086 56.386 56.287 0.022 0.000 1.125 55 K CB 0.974 33.387 32.500 -0.144 0.000 0.855 55 K HN -0.062 nan 8.250 nan 0.000 0.524 56 V N 2.636 122.629 119.914 0.133 0.000 2.407 56 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 56 V C 1.471 177.640 176.094 0.125 0.000 1.037 56 V CA -0.259 62.131 62.300 0.151 0.000 0.900 56 V CB 1.327 33.223 31.823 0.122 0.000 0.983 56 V HN 0.073 nan 8.190 nan 0.000 0.459 57 L N 4.284 125.598 121.223 0.153 0.000 2.298 57 L HA 0.362 4.702 4.340 -0.000 0.000 0.209 57 L C 0.285 177.299 176.870 0.241 0.000 1.084 57 L CA 1.009 55.946 54.840 0.162 0.000 0.816 57 L CB 0.094 42.242 42.059 0.150 0.000 0.967 57 L HN 0.534 nan 8.230 nan 0.000 0.460 58 F N 0.062 120.046 119.950 0.057 0.000 2.641 58 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 58 F C -1.475 174.363 175.800 0.064 0.000 1.105 58 F CA -0.875 57.157 58.000 0.053 0.000 0.964 58 F CB 1.745 40.772 39.000 0.046 0.000 1.294 58 F HN -0.261 nan 8.300 nan 0.000 0.442 59 A N 3.709 126.116 122.820 -0.688 0.000 2.500 59 A HA 0.874 5.194 4.320 -0.000 0.000 0.288 59 A C -1.885 175.405 177.584 -0.489 0.000 1.045 59 A CA 0.126 51.948 52.037 -0.359 0.000 0.830 59 A CB 0.725 19.650 19.000 -0.125 0.000 1.337 59 A HN 1.936 nan 8.150 nan 0.000 0.400 60 A N 1.567 124.244 122.820 -0.238 0.000 2.577 60 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 60 A C -1.153 176.517 177.584 0.144 0.000 1.060 60 A CA -0.326 51.649 52.037 -0.103 0.000 0.697 60 A CB 0.667 19.531 19.000 -0.226 0.000 1.281 60 A HN 2.120 nan 8.150 nan 0.000 0.402 61 Y N 0.178 120.490 120.300 0.019 0.000 2.602 61 Y HA 0.885 5.435 4.550 -0.000 0.000 0.342 61 Y C -0.488 175.461 175.900 0.081 0.000 1.029 61 Y CA -0.964 57.191 58.100 0.091 0.000 1.080 61 Y CB 1.845 40.328 38.460 0.038 0.000 1.284 61 Y HN 0.830 nan 8.280 nan 0.000 0.485 62 K N 0.647 121.119 120.400 0.121 0.000 2.575 62 K HA 0.521 4.841 4.320 -0.000 0.000 0.255 62 K C -1.962 174.746 176.600 0.179 0.000 0.953 62 K CA -0.961 55.334 56.287 0.013 0.000 0.840 62 K CB 1.742 34.244 32.500 0.003 0.000 1.303 62 K HN 0.822 nan 8.250 nan 0.000 0.438 63 V N 0.972 120.977 119.914 0.152 0.000 2.387 63 V HA 0.150 4.270 4.120 -0.000 0.000 0.260 63 V C 1.177 177.342 176.094 0.118 0.000 1.054 63 V CA -0.254 62.135 62.300 0.148 0.000 0.967 63 V CB 0.664 32.519 31.823 0.054 0.000 1.036 63 V HN 0.927 nan 8.190 nan 0.000 0.481 64 E N 2.443 122.732 120.200 0.148 0.000 2.114 64 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 64 E C 0.310 176.989 176.600 0.132 0.000 1.008 64 E CA 2.083 58.565 56.400 0.136 0.000 0.810 64 E CB 0.090 29.890 29.700 0.167 0.000 0.739 64 E HN 0.973 nan 8.360 nan 0.000 0.456 65 H N -2.176 116.901 119.070 0.012 0.000 3.038 65 H HA 0.132 4.688 4.556 0.000 0.000 0.362 65 H C -2.185 173.076 175.328 -0.111 0.000 1.167 65 H CA -1.367 54.611 56.048 -0.116 0.000 1.197 65 H CB 2.290 31.934 29.762 -0.195 0.000 1.840 65 H HN -0.235 nan 8.280 nan 0.000 0.540 66 P HA 0.021 nan 4.420 nan 0.000 0.227 66 P C 1.015 178.380 177.300 0.108 0.000 1.161 66 P CA 0.808 63.841 63.100 -0.112 0.000 0.788 66 P CB 0.320 31.885 31.700 -0.226 0.000 0.822 67 F N -0.693 119.276 119.950 0.033 0.000 2.031 67 F HA -0.080 4.448 4.527 0.002 0.000 0.295 67 F C 1.390 177.199 175.800 0.015 0.000 1.133 67 F CA 0.183 58.146 58.000 -0.062 0.000 1.188 67 F CB -0.801 38.018 39.000 -0.301 0.000 0.974 67 F HN -0.217 nan 8.300 nan 0.000 0.473 68 F N 0.089 120.249 119.950 0.351 0.000 2.450 68 F HA 0.328 4.855 4.527 -0.000 0.000 0.339 68 F C 0.534 176.431 175.800 0.162 0.000 1.146 68 F CA -1.081 57.032 58.000 0.189 0.000 1.267 68 F CB 0.413 39.493 39.000 0.133 0.000 1.178 68 F HN -0.180 nan 8.300 nan 0.000 0.585 69 A N 3.826 126.841 122.820 0.325 0.000 3.079 69 A HA 0.481 4.801 4.320 -0.000 0.000 0.315 69 A C -0.260 177.445 177.584 0.201 0.000 1.334 69 A CA -0.654 51.519 52.037 0.227 0.000 1.048 69 A CB -0.349 18.769 19.000 0.197 0.000 1.156 69 A HN 0.834 nan 8.150 nan 0.000 0.523 70 R N -0.109 120.520 120.500 0.215 0.000 2.795 70 R HA 0.852 5.192 4.340 -0.000 0.000 0.275 70 R C -1.189 175.256 176.300 0.242 0.000 0.981 70 R CA -0.742 55.460 56.100 0.170 0.000 0.917 70 R CB 1.445 31.825 30.300 0.133 0.000 1.202 70 R HN 0.577 nan 8.270 nan 0.000 0.469 71 F N -0.815 119.214 119.950 0.132 0.000 2.573 71 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 71 F C -1.223 174.708 175.800 0.218 0.000 1.148 71 F CA -1.198 56.879 58.000 0.127 0.000 0.940 71 F CB 1.997 41.014 39.000 0.029 0.000 1.214 71 F HN 0.376 nan 8.300 nan 0.000 0.448 72 K N 3.925 124.540 120.400 0.358 0.000 2.205 72 K HA 0.595 4.915 4.320 -0.000 0.000 0.279 72 K C -1.425 175.439 176.600 0.441 0.000 1.027 72 K CA -0.843 55.622 56.287 0.296 0.000 0.932 72 K CB 1.886 34.510 32.500 0.207 0.000 1.032 72 K HN 0.740 nan 8.250 nan 0.000 0.466 73 L N 2.605 124.072 121.223 0.406 0.000 2.365 73 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 73 L C -0.944 176.099 176.870 0.287 0.000 1.000 73 L CA -0.351 54.735 54.840 0.410 0.000 0.819 73 L CB 1.637 44.008 42.059 0.519 0.000 1.284 73 L HN 0.519 nan 8.230 nan 0.000 0.418 74 R N 4.914 125.577 120.500 0.272 0.000 2.534 74 R HA 0.758 5.098 4.340 -0.000 0.000 0.301 74 R C -1.566 174.906 176.300 0.286 0.000 0.961 74 R CA -0.577 55.689 56.100 0.277 0.000 0.871 74 R CB 1.329 31.847 30.300 0.363 0.000 1.170 74 R HN 0.695 nan 8.270 nan 0.000 0.446 75 I N 2.800 123.512 120.570 0.236 0.000 2.499 75 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 75 I C -0.741 175.485 176.117 0.181 0.000 1.048 75 I CA -0.690 60.730 61.300 0.199 0.000 1.062 75 I CB 2.285 40.354 38.000 0.115 0.000 1.238 75 I HN 0.454 nan 8.210 nan 0.000 0.426 76 Q N 4.807 124.740 119.800 0.222 0.000 2.340 76 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 76 Q C -1.279 174.808 176.000 0.145 0.000 1.031 76 Q CA -0.566 55.333 55.803 0.161 0.000 0.804 76 Q CB 2.295 31.140 28.738 0.178 0.000 1.286 76 Q HN 0.790 nan 8.270 nan 0.000 0.448 77 T N -0.376 114.244 114.554 0.110 0.000 2.900 77 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 77 T C -0.260 174.544 174.700 0.173 0.000 1.044 77 T CA -0.824 61.375 62.100 0.166 0.000 0.995 77 T CB 1.554 70.490 68.868 0.113 0.000 1.072 77 T HN 0.459 nan 8.240 nan 0.000 0.473 78 T N 2.619 117.300 114.554 0.213 0.000 2.831 78 T HA 0.066 4.416 4.350 -0.000 0.000 0.291 78 T C 0.513 175.299 174.700 0.143 0.000 0.981 78 T CA -0.085 62.100 62.100 0.141 0.000 1.174 78 T CB 0.033 68.959 68.868 0.097 0.000 0.929 78 T HN 0.717 nan 8.240 nan 0.000 0.532 79 E N 1.817 122.074 120.200 0.094 0.000 3.056 79 E HA -0.033 4.317 4.350 -0.000 0.000 0.264 79 E C 1.167 177.822 176.600 0.092 0.000 0.899 79 E CA 1.158 57.605 56.400 0.078 0.000 0.966 79 E CB -0.213 29.517 29.700 0.050 0.000 0.913 79 E HN 1.088 nan 8.360 nan 0.000 0.522 80 G N 3.835 112.695 108.800 0.099 0.000 2.164 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.212 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.212 80 G C -0.699 174.317 174.900 0.193 0.000 1.031 80 G CA 0.194 45.357 45.100 0.106 0.000 0.730 80 G HN 0.617 nan 8.290 nan 0.000 0.501 81 Y N 0.167 120.478 120.300 0.019 0.000 2.313 81 Y HA 0.455 5.005 4.550 0.000 0.000 0.320 81 Y C -1.073 174.842 175.900 0.025 0.000 1.171 81 Y CA -1.209 56.904 58.100 0.022 0.000 1.093 81 Y CB 1.632 40.107 38.460 0.025 0.000 1.224 81 Y HN 0.115 nan 8.280 nan 0.000 0.421 82 D N 8.811 129.054 120.400 -0.262 0.000 2.371 82 D HA 0.149 4.789 4.640 -0.000 0.000 0.256 82 D C -1.567 174.429 176.300 -0.507 0.000 1.193 82 D CA -2.118 51.712 54.000 -0.283 0.000 0.881 82 D CB 1.714 42.428 40.800 -0.143 0.000 1.143 82 D HN 0.345 nan 8.370 nan 0.000 0.473 83 P HA -0.198 nan 4.420 nan 0.000 0.218 83 P C 0.867 178.061 177.300 -0.177 0.000 1.146 83 P CA 1.237 64.190 63.100 -0.245 0.000 0.813 83 P CB 0.413 32.059 31.700 -0.091 0.000 0.778 84 K N 0.002 120.316 120.400 -0.142 0.000 2.009 84 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 84 K C 1.914 178.463 176.600 -0.086 0.000 1.049 84 K CA 1.646 57.880 56.287 -0.088 0.000 0.929 84 K CB -0.622 31.835 32.500 -0.072 0.000 0.714 84 K HN 0.126 nan 8.250 nan 0.000 0.440 85 D N 0.757 121.079 120.400 -0.130 0.000 2.149 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 85 D C 1.899 178.176 176.300 -0.039 0.000 0.990 85 D CA 1.259 55.219 54.000 -0.065 0.000 0.839 85 D CB -0.168 40.616 40.800 -0.026 0.000 0.948 85 D HN 0.247 nan 8.370 nan 0.000 0.460 86 A N 0.920 123.623 122.820 -0.194 0.000 1.908 86 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 86 A C 2.201 179.813 177.584 0.047 0.000 1.181 86 A CA 1.135 53.156 52.037 -0.025 0.000 0.627 86 A CB -0.675 18.255 19.000 -0.116 0.000 0.818 86 A HN 0.243 nan 8.150 nan 0.000 0.445 87 L N -0.348 120.887 121.223 0.019 0.000 2.044 87 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 87 L C 2.282 179.188 176.870 0.059 0.000 1.075 87 L CA 2.179 57.055 54.840 0.060 0.000 0.747 87 L CB -0.493 41.608 42.059 0.071 0.000 0.903 87 L HN 0.321 nan 8.230 nan 0.000 0.435 88 K N -0.417 120.007 120.400 0.040 0.000 2.044 88 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 88 K C 2.017 178.649 176.600 0.054 0.000 1.049 88 K CA 1.765 58.077 56.287 0.042 0.000 0.927 88 K CB -0.395 32.123 32.500 0.030 0.000 0.713 88 K HN 0.415 nan 8.250 nan 0.000 0.443 89 N N 0.568 119.310 118.700 0.071 0.000 2.080 89 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 89 N C 1.874 177.424 175.510 0.067 0.000 1.036 89 N CA 1.273 54.368 53.050 0.076 0.000 0.846 89 N CB -0.292 38.260 38.487 0.108 0.000 1.015 89 N HN 0.165 nan 8.380 nan 0.000 0.423 90 A N 0.925 123.790 122.820 0.075 0.000 1.927 90 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 90 A C 2.732 180.344 177.584 0.048 0.000 1.185 90 A CA 1.711 53.785 52.037 0.062 0.000 0.639 90 A CB -1.069 17.971 19.000 0.067 0.000 0.820 90 A HN 0.489 nan 8.150 nan 0.000 0.451 91 C N -0.806 118.526 119.300 0.054 0.000 2.476 91 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 91 C C 2.576 177.588 174.990 0.037 0.000 1.274 91 C CA 0.868 59.915 59.018 0.048 0.000 1.713 91 C CB -1.474 26.304 27.740 0.064 0.000 2.039 91 C HN 0.641 nan 8.230 nan 0.000 0.484 92 N N 0.942 119.665 118.700 0.039 0.000 2.272 92 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 92 N C 1.926 177.453 175.510 0.027 0.000 1.014 92 N CA 1.377 54.447 53.050 0.032 0.000 0.870 92 N CB -0.372 38.136 38.487 0.034 0.000 0.975 92 N HN 0.517 nan 8.380 nan 0.000 0.433 93 S N 0.678 116.396 115.700 0.029 0.000 2.368 93 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 93 S C 2.009 176.619 174.600 0.016 0.000 1.029 93 S CA 0.503 58.717 58.200 0.023 0.000 0.988 93 S CB -0.048 63.166 63.200 0.025 0.000 0.838 93 S HN 0.228 nan 8.310 nan 0.000 0.462 94 I N 1.384 121.962 120.570 0.014 0.000 2.226 94 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 94 I C 2.162 178.282 176.117 0.005 0.000 1.100 94 I CA 1.246 62.549 61.300 0.005 0.000 1.374 94 I CB -0.510 37.490 38.000 0.000 0.000 1.057 94 I HN 0.309 nan 8.210 nan 0.000 0.413 95 I N 0.768 121.344 120.570 0.011 0.000 2.208 95 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 95 I C 2.344 178.468 176.117 0.011 0.000 1.097 95 I CA 1.440 62.747 61.300 0.011 0.000 1.363 95 I CB -0.677 37.333 38.000 0.016 0.000 1.051 95 I HN 0.323 nan 8.210 nan 0.000 0.413 96 N N 1.051 119.759 118.700 0.013 0.000 2.188 96 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 96 N C 1.794 177.312 175.510 0.013 0.000 1.018 96 N CA 1.208 54.267 53.050 0.014 0.000 0.858 96 N CB -0.022 38.475 38.487 0.016 0.000 0.989 96 N HN 0.430 nan 8.380 nan 0.000 0.426 97 K N 0.633 121.039 120.400 0.010 0.000 2.155 97 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 97 K C 2.077 178.681 176.600 0.006 0.000 1.052 97 K CA 0.506 56.798 56.287 0.008 0.000 0.948 97 K CB 0.082 32.585 32.500 0.004 0.000 0.728 97 K HN 0.145 nan 8.250 nan 0.000 0.448 98 L N -0.271 120.952 121.223 0.001 0.000 2.095 98 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 98 L C 2.521 179.393 176.870 0.003 0.000 1.080 98 L CA 1.031 55.868 54.840 -0.005 0.000 0.759 98 L CB -0.705 41.346 42.059 -0.013 0.000 0.914 98 L HN 0.277 nan 8.230 nan 0.000 0.439 99 G N -0.122 108.683 108.800 0.008 0.000 2.475 99 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 99 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 99 G C 1.694 176.608 174.900 0.022 0.000 1.125 99 G CA 0.985 46.093 45.100 0.014 0.000 0.755 99 G HN 0.473 nan 8.290 nan 0.000 0.565 100 A N 0.243 123.077 122.820 0.022 0.000 1.898 100 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 100 A C 2.333 179.942 177.584 0.042 0.000 1.183 100 A CA 1.026 53.081 52.037 0.030 0.000 0.622 100 A CB -0.423 18.592 19.000 0.026 0.000 0.824 100 A HN 0.335 nan 8.150 nan 0.000 0.444 101 L N -0.337 120.907 121.223 0.034 0.000 2.081 101 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 101 L C 2.617 179.532 176.870 0.074 0.000 1.080 101 L CA 2.161 57.027 54.840 0.044 0.000 0.754 101 L CB -0.236 41.829 42.059 0.010 0.000 0.893 101 L HN 0.481 nan 8.230 nan 0.000 0.433 102 K N -0.864 119.568 120.400 0.053 0.000 2.026 102 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 102 K C 1.859 178.530 176.600 0.118 0.000 1.048 102 K CA 2.059 58.393 56.287 0.078 0.000 0.929 102 K CB -0.122 32.401 32.500 0.040 0.000 0.713 102 K HN 0.380 nan 8.250 nan 0.000 0.439 103 T N 1.330 115.933 114.554 0.082 0.000 2.684 103 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 103 T C 1.584 176.338 174.700 0.089 0.000 1.036 103 T CA 1.691 63.836 62.100 0.075 0.000 1.148 103 T CB -0.474 68.425 68.868 0.051 0.000 0.863 103 T HN 0.279 nan 8.240 nan 0.000 0.436 104 N N 0.790 119.549 118.700 0.098 0.000 2.084 104 N HA -0.007 4.733 4.740 -0.000 0.000 0.190 104 N C 1.429 177.021 175.510 0.137 0.000 1.030 104 N CA 0.866 53.976 53.050 0.101 0.000 0.849 104 N CB -0.685 37.860 38.487 0.097 0.000 1.012 104 N HN 0.377 nan 8.380 nan 0.000 0.423 105 F N 1.852 121.826 119.950 0.040 0.000 2.075 105 F HA -0.106 4.421 4.527 0.000 0.000 0.297 105 F C 2.104 177.963 175.800 0.099 0.000 1.113 105 F CA 1.421 59.456 58.000 0.057 0.000 1.218 105 F CB -0.298 38.714 39.000 0.020 0.000 0.984 105 F HN 0.045 nan 8.300 nan 0.000 0.472 106 E N -0.536 119.765 120.200 0.170 0.000 2.097 106 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 106 E C 2.085 178.723 176.600 0.063 0.000 1.000 106 E CA 2.170 58.632 56.400 0.104 0.000 0.804 106 E CB -0.401 29.373 29.700 0.123 0.000 0.740 106 E HN 0.416 nan 8.360 nan 0.000 0.454 107 T N 1.004 115.583 114.554 0.042 0.000 2.643 107 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 107 T C 1.645 176.334 174.700 -0.019 0.000 1.045 107 T CA 1.047 63.158 62.100 0.019 0.000 1.155 107 T CB -0.218 68.662 68.868 0.020 0.000 0.863 107 T HN 0.101 nan 8.240 nan 0.000 0.420 108 E N 0.158 120.329 120.200 -0.049 0.000 2.171 108 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 108 E C 1.815 178.345 176.600 -0.116 0.000 0.997 108 E CA 0.754 57.102 56.400 -0.087 0.000 0.810 108 E CB -0.240 29.404 29.700 -0.092 0.000 0.738 108 E HN 0.685 nan 8.360 nan 0.000 0.467 109 W N 1.535 122.617 121.300 -0.364 0.000 2.436 109 W HA -0.107 4.553 4.660 0.001 0.000 0.284 109 W C 1.166 177.583 176.519 -0.170 0.000 1.225 109 W CA 0.741 57.887 57.345 -0.333 0.000 1.271 109 W CB -0.000 29.218 29.460 -0.404 0.000 1.114 109 W HN 0.040 nan 8.180 nan 0.000 0.559 110 N N 1.115 119.749 118.700 -0.111 0.000 2.396 110 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 110 N C 1.827 177.220 175.510 -0.195 0.000 1.028 110 N CA 1.295 54.255 53.050 -0.150 0.000 0.893 110 N CB -0.612 37.858 38.487 -0.028 0.000 0.967 110 N HN 0.321 nan 8.380 nan 0.000 0.440 111 L N 0.611 121.725 121.223 -0.182 0.000 2.095 111 L HA -0.048 4.292 4.340 -0.000 0.000 0.204 111 L C 1.093 177.844 176.870 -0.199 0.000 1.080 111 L CA 0.654 55.403 54.840 -0.152 0.000 0.759 111 L CB -0.462 41.531 42.059 -0.109 0.000 0.914 111 L HN 0.084 nan 8.230 nan 0.000 0.439 112 Q N 0.887 120.515 119.800 -0.286 0.000 2.726 112 Q HA 0.022 4.362 4.340 -0.000 0.000 0.242 112 Q C -0.161 175.664 176.000 -0.292 0.000 1.130 112 Q CA 0.828 56.448 55.803 -0.304 0.000 1.031 112 Q CB 0.027 28.503 28.738 -0.436 0.000 1.326 112 Q HN 0.136 nan 8.270 nan 0.000 0.572 113 T N 0.996 115.409 114.554 -0.235 0.000 3.298 113 T HA 0.603 4.953 4.350 -0.000 0.000 0.318 113 T C -0.254 174.356 174.700 -0.150 0.000 1.165 113 T CA -0.281 61.709 62.100 -0.182 0.000 1.557 113 T CB 0.031 68.825 68.868 -0.122 0.000 0.898 113 T HN 0.362 nan 8.240 nan 0.000 0.585 114 L N 0.000 121.117 121.223 -0.177 0.000 2.949 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 114 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502