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 3ofq_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 N N 1.300 120.001 118.700 0.002 0.000 2.453 2 N HA 0.019 4.759 4.740 0.000 0.000 0.183 2 N C 1.394 176.903 175.510 -0.003 0.000 1.041 2 N CA 0.931 53.980 53.050 -0.001 0.000 0.900 2 N CB 0.011 38.498 38.487 -0.001 0.000 0.961 2 N HN 0.385 nan 8.380 nan 0.000 0.443 3 I N 0.051 120.620 120.570 -0.001 0.000 3.793 3 I HA 0.133 4.303 4.170 0.000 0.000 0.315 3 I C 0.221 176.337 176.117 -0.000 0.000 1.275 3 I CA 0.547 61.846 61.300 -0.002 0.000 1.214 3 I CB 0.267 38.267 38.000 0.000 0.000 1.018 3 I HN 0.001 nan 8.210 nan 0.000 0.439 4 I N 0.937 121.509 120.570 0.003 0.000 3.731 4 I HA 0.231 4.401 4.170 0.000 0.000 0.341 4 I C 1.299 177.417 176.117 0.002 0.000 1.532 4 I CA 0.033 61.339 61.300 0.010 0.000 1.163 4 I CB -0.351 37.663 38.000 0.024 0.000 1.339 4 I HN 0.161 nan 8.210 nan 0.000 0.449 5 K N 0.072 120.464 120.400 -0.014 0.000 2.929 5 K HA 0.063 4.383 4.320 0.000 0.000 0.188 5 K C 1.566 178.144 176.600 -0.036 0.000 1.654 5 K CA -0.061 56.209 56.287 -0.028 0.000 1.349 5 K CB 0.309 32.799 32.500 -0.018 0.000 1.879 5 K HN 0.022 nan 8.250 nan 0.000 0.626 6 Q N 1.058 120.843 119.800 -0.024 0.000 2.297 6 Q HA -0.036 4.304 4.340 0.000 0.000 0.204 6 Q C 1.798 177.782 176.000 -0.026 0.000 0.962 6 Q CA 0.840 56.630 55.803 -0.023 0.000 0.879 6 Q CB 0.297 29.027 28.738 -0.014 0.000 0.947 6 Q HN 0.310 nan 8.270 nan 0.000 0.462 7 L N 0.343 121.550 121.223 -0.026 0.000 2.253 7 L HA 0.058 4.398 4.340 0.000 0.000 0.205 7 L C 1.788 178.631 176.870 -0.046 0.000 1.078 7 L CA 1.471 56.295 54.840 -0.026 0.000 0.805 7 L CB -0.240 41.810 42.059 -0.014 0.000 0.963 7 L HN 0.053 nan 8.230 nan 0.000 0.459 8 E N -0.419 119.741 120.200 -0.066 0.000 2.028 8 E HA -0.248 4.102 4.350 0.000 0.000 0.191 8 E C 1.835 178.351 176.600 -0.141 0.000 0.988 8 E CA 1.428 57.755 56.400 -0.121 0.000 0.799 8 E CB -0.104 29.495 29.700 -0.169 0.000 0.755 8 E HN 0.681 nan 8.360 nan 0.000 0.447 9 Q N 0.860 120.588 119.800 -0.120 0.000 2.472 9 Q HA -0.087 4.253 4.340 0.000 0.000 0.208 9 Q C 1.579 177.536 176.000 -0.072 0.000 0.958 9 Q CA 0.674 56.407 55.803 -0.115 0.000 0.932 9 Q CB -0.035 28.648 28.738 -0.092 0.000 1.007 9 Q HN 0.224 nan 8.270 nan 0.000 0.508 10 E N 1.093 121.260 120.200 -0.055 0.000 2.510 10 E HA -0.179 4.171 4.350 0.000 0.000 0.202 10 E C 0.618 177.200 176.600 -0.030 0.000 1.072 10 E CA 0.739 57.119 56.400 -0.033 0.000 0.883 10 E CB 0.226 29.911 29.700 -0.024 0.000 0.818 10 E HN 0.594 nan 8.360 nan 0.000 0.548 11 Q N -0.375 119.394 119.800 -0.051 0.000 2.064 11 Q HA 0.260 4.600 4.340 0.000 0.000 0.213 11 Q C -0.424 175.545 176.000 -0.052 0.000 0.779 11 Q CA -0.264 55.515 55.803 -0.039 0.000 1.032 11 Q CB 0.972 29.686 28.738 -0.039 0.000 1.203 11 Q HN 0.184 nan 8.270 nan 0.000 0.457 12 M N 3.395 122.944 119.600 -0.086 0.000 2.108 12 M HA 0.183 4.663 4.480 0.000 0.000 0.347 12 M C 0.038 176.373 176.300 0.058 0.000 1.326 12 M CA -0.230 55.010 55.300 -0.099 0.000 1.126 12 M CB 0.478 32.949 32.600 -0.216 0.000 1.606 12 M HN 0.001 nan 8.290 nan 0.000 0.462 13 K N 3.562 124.068 120.400 0.176 0.000 2.397 13 K HA 0.005 4.325 4.320 0.000 0.000 0.265 13 K C -0.081 176.579 176.600 0.101 0.000 0.982 13 K CA 0.046 56.401 56.287 0.112 0.000 0.931 13 K CB 0.839 33.391 32.500 0.086 0.000 0.943 13 K HN 0.603 nan 8.250 nan 0.000 0.501 14 Q N 0.917 120.749 119.800 0.052 0.000 2.171 14 Q HA 0.062 4.402 4.340 0.000 0.000 0.218 14 Q C -0.137 175.877 176.000 0.023 0.000 0.822 14 Q CA 0.151 55.978 55.803 0.040 0.000 0.987 14 Q CB 0.669 29.422 28.738 0.025 0.000 1.144 14 Q HN 0.601 nan 8.270 nan 0.000 0.494 15 D N 0.235 120.644 120.400 0.014 0.000 2.259 15 D HA -0.015 4.625 4.640 0.000 0.000 0.216 15 D C 0.592 176.886 176.300 -0.010 0.000 0.961 15 D CA 0.144 54.141 54.000 -0.005 0.000 0.878 15 D CB 0.354 41.144 40.800 -0.017 0.000 1.009 15 D HN -0.113 nan 8.370 nan 0.000 0.490 16 V N 3.568 123.479 119.914 -0.004 0.000 2.717 16 V HA -0.064 4.056 4.120 0.000 0.000 0.302 16 V C -1.856 174.259 176.094 0.034 0.000 1.097 16 V CA -0.223 62.085 62.300 0.014 0.000 1.262 16 V CB -0.170 31.675 31.823 0.037 0.000 0.846 16 V HN 0.119 nan 8.190 nan 0.000 0.485 17 P HA 0.303 nan 4.420 nan 0.000 0.279 17 P C -0.624 176.665 177.300 -0.019 0.000 1.252 17 P CA -0.600 62.456 63.100 -0.074 0.000 0.811 17 P CB 0.711 32.297 31.700 -0.189 0.000 1.035 18 S N 1.069 116.769 115.700 -0.000 0.000 2.515 18 S HA 0.111 4.581 4.470 0.000 0.000 0.285 18 S C 0.549 175.172 174.600 0.039 0.000 1.265 18 S CA -0.116 58.131 58.200 0.078 0.000 1.079 18 S CB -0.805 62.411 63.200 0.027 0.000 0.877 18 S HN 0.265 nan 8.310 nan 0.000 0.493 19 F N 2.513 122.367 119.950 -0.159 0.000 2.103 19 F HA 0.370 4.897 4.527 0.000 0.000 0.278 19 F C 1.405 177.140 175.800 -0.109 0.000 1.176 19 F CA 0.554 58.442 58.000 -0.186 0.000 1.116 19 F CB -0.139 38.704 39.000 -0.262 0.000 1.030 19 F HN 0.716 nan 8.300 nan 0.000 0.498 20 R N 0.326 120.927 120.500 0.167 0.000 0.952 20 R HA -0.101 4.239 4.340 0.000 0.000 0.431 20 R C -3.254 173.087 176.300 0.068 0.000 1.355 20 R CA -0.316 55.830 56.100 0.076 0.000 0.980 20 R CB -1.703 28.621 30.300 0.040 0.000 3.071 20 R HN 0.058 nan 8.270 nan 0.000 0.517 21 P HA 0.256 nan 4.420 nan 0.000 0.269 21 P C 0.449 177.762 177.300 0.022 0.000 1.263 21 P CA 0.989 64.107 63.100 0.030 0.000 0.813 21 P CB 0.669 32.376 31.700 0.011 0.000 0.868 22 G N 2.899 111.710 108.800 0.019 0.000 2.370 22 G HA2 -0.128 3.832 3.960 0.000 0.000 0.174 22 G HA3 -0.128 3.832 3.960 0.000 0.000 0.174 22 G C 0.118 175.024 174.900 0.011 0.000 1.002 22 G CA -0.365 44.742 45.100 0.012 0.000 0.730 22 G HN 0.382 nan 8.290 nan 0.000 0.497 23 D N 0.196 120.601 120.400 0.009 0.000 2.142 23 D HA 0.540 5.180 4.640 0.000 0.000 0.293 23 D C 2.156 178.456 176.300 -0.000 0.000 1.133 23 D CA 2.079 56.074 54.000 -0.008 0.000 1.023 23 D CB -0.057 40.719 40.800 -0.040 0.000 1.111 23 D HN 0.540 nan 8.370 nan 0.000 0.424 24 T N -4.006 110.541 114.554 -0.012 0.000 3.352 24 T HA 0.073 4.423 4.350 0.000 0.000 0.269 24 T C 0.213 174.919 174.700 0.009 0.000 0.841 24 T CA 0.309 62.417 62.100 0.014 0.000 0.894 24 T CB -0.759 68.112 68.868 0.005 0.000 1.238 24 T HN 0.685 nan 8.240 nan 0.000 0.586 25 V N 1.055 120.923 119.914 -0.076 0.000 4.128 25 V HA -0.142 3.978 4.120 0.000 0.000 0.520 25 V C 0.061 176.122 176.094 -0.056 0.000 0.715 25 V CA 0.449 62.656 62.300 -0.156 0.000 2.010 25 V CB -1.400 30.218 31.823 -0.343 0.000 2.370 25 V HN 0.877 nan 8.190 nan 0.000 0.514 26 E N 3.475 123.631 120.200 -0.073 0.000 2.408 26 E HA 0.608 4.958 4.350 0.000 0.000 0.259 26 E C -0.418 176.142 176.600 -0.066 0.000 1.110 26 E CA -0.167 56.222 56.400 -0.019 0.000 0.929 26 E CB 1.405 31.086 29.700 -0.032 0.000 0.971 26 E HN 0.950 nan 8.360 nan 0.000 0.438 27 V N 3.768 123.657 119.914 -0.041 0.000 2.675 27 V HA 0.160 4.280 4.120 0.000 0.000 0.266 27 V C -0.872 175.110 176.094 -0.186 0.000 0.974 27 V CA -0.759 61.410 62.300 -0.218 0.000 0.890 27 V CB 1.165 32.671 31.823 -0.529 0.000 1.055 27 V HN 0.611 nan 8.190 nan 0.000 0.477 28 K N 2.947 123.264 120.400 -0.138 0.000 2.339 28 K HA 0.586 4.906 4.320 0.000 0.000 0.286 28 K C -0.207 176.306 176.600 -0.145 0.000 1.050 28 K CA -0.122 56.117 56.287 -0.079 0.000 0.956 28 K CB 1.500 33.972 32.500 -0.047 0.000 0.990 28 K HN 0.627 nan 8.250 nan 0.000 0.475 29 V N 0.124 120.001 119.914 -0.062 0.000 2.735 29 V HA 0.497 4.617 4.120 0.000 0.000 0.310 29 V C -0.384 175.772 176.094 0.103 0.000 1.061 29 V CA -1.288 60.970 62.300 -0.071 0.000 0.913 29 V CB 0.923 32.740 31.823 -0.010 0.000 1.005 29 V HN 0.620 nan 8.190 nan 0.000 0.428 30 W N 1.961 123.273 121.300 0.021 0.000 2.124 30 W HA 0.493 5.153 4.660 -0.000 0.000 0.356 30 W C 1.222 177.765 176.519 0.040 0.000 1.302 30 W CA 0.300 57.661 57.345 0.027 0.000 1.293 30 W CB 0.752 30.226 29.460 0.022 0.000 1.199 30 W HN 0.549 nan 8.180 nan 0.000 0.606 31 V N 1.164 121.242 119.914 0.273 0.000 3.180 31 V HA -0.023 4.097 4.120 0.000 0.000 0.246 31 V C 0.502 176.659 176.094 0.104 0.000 1.545 31 V CA 0.621 63.020 62.300 0.165 0.000 1.138 31 V CB -0.339 31.566 31.823 0.135 0.000 0.978 31 V HN 0.366 nan 8.190 nan 0.000 0.437 32 V N 2.429 122.381 119.914 0.063 0.000 5.791 32 V HA -0.275 3.845 4.120 0.000 0.000 0.241 32 V C 1.004 177.113 176.094 0.025 0.000 0.700 32 V CA 1.502 63.812 62.300 0.016 0.000 0.848 32 V CB -0.688 31.140 31.823 0.007 0.000 0.947 32 V HN 0.835 nan 8.190 nan 0.000 0.423 33 E N 4.257 124.470 120.200 0.020 0.000 1.997 33 E HA 0.109 4.459 4.350 0.000 0.000 0.201 33 E C 1.722 178.331 176.600 0.015 0.000 1.011 33 E CA 2.610 59.023 56.400 0.022 0.000 0.847 33 E CB -0.235 29.476 29.700 0.019 0.000 0.787 33 E HN 0.985 nan 8.360 nan 0.000 0.472 34 G N -3.013 105.790 108.800 0.006 0.000 2.453 34 G HA2 0.087 4.047 3.960 0.000 0.000 0.184 34 G HA3 0.087 4.047 3.960 0.000 0.000 0.184 34 G C 1.049 175.946 174.900 -0.005 0.000 1.342 34 G CA 0.512 45.613 45.100 0.003 0.000 0.771 34 G HN 0.223 nan 8.290 nan 0.000 0.956 35 S N -0.458 115.236 115.700 -0.010 0.000 2.658 35 S HA 0.190 4.660 4.470 0.000 0.000 0.277 35 S C 0.235 174.818 174.600 -0.027 0.000 1.078 35 S CA -0.279 57.911 58.200 -0.017 0.000 1.124 35 S CB 0.682 63.874 63.200 -0.013 0.000 1.016 35 S HN 0.435 nan 8.310 nan 0.000 0.543 36 K N 2.317 122.703 120.400 -0.023 0.000 2.358 36 K HA 0.568 4.888 4.320 0.000 0.000 0.260 36 K C -1.117 175.462 176.600 -0.036 0.000 0.956 36 K CA -0.642 55.625 56.287 -0.032 0.000 0.834 36 K CB 1.874 34.363 32.500 -0.019 0.000 1.102 36 K HN -0.069 nan 8.250 nan 0.000 0.431 37 K N 2.193 122.549 120.400 -0.072 0.000 2.117 37 K HA 0.355 4.675 4.320 0.000 0.000 0.240 37 K C -0.009 176.561 176.600 -0.051 0.000 1.031 37 K CA -0.604 55.631 56.287 -0.088 0.000 0.909 37 K CB 0.683 33.048 32.500 -0.224 0.000 1.097 37 K HN 0.898 nan 8.250 nan 0.000 0.492 38 R N -1.013 119.488 120.500 0.002 0.000 3.110 38 R HA 0.175 4.515 4.340 0.000 0.000 0.287 38 R C -2.089 174.324 176.300 0.188 0.000 0.969 38 R CA -0.912 55.231 56.100 0.073 0.000 0.828 38 R CB -0.082 30.250 30.300 0.053 0.000 1.354 38 R HN 0.261 nan 8.270 nan 0.000 0.524 39 L N 1.227 122.560 121.223 0.183 0.000 2.357 39 L HA 0.491 4.831 4.340 0.000 0.000 0.273 39 L C -0.151 176.795 176.870 0.125 0.000 1.080 39 L CA 0.084 55.032 54.840 0.181 0.000 0.803 39 L CB 1.475 43.620 42.059 0.143 0.000 1.174 39 L HN 0.560 nan 8.230 nan 0.000 0.443 40 Q N 1.616 121.491 119.800 0.125 0.000 2.356 40 Q HA 0.715 5.055 4.340 0.000 0.000 0.270 40 Q C -0.978 175.100 176.000 0.130 0.000 1.058 40 Q CA -0.867 55.008 55.803 0.121 0.000 0.802 40 Q CB 2.154 30.978 28.738 0.144 0.000 1.303 40 Q HN 0.795 nan 8.270 nan 0.000 0.444 41 A N 2.448 125.334 122.820 0.109 0.000 2.366 41 A HA 0.498 4.818 4.320 0.000 0.000 0.250 41 A C -0.833 176.884 177.584 0.223 0.000 1.099 41 A CA 0.144 52.251 52.037 0.117 0.000 0.794 41 A CB 0.267 19.303 19.000 0.061 0.000 1.056 41 A HN 0.688 nan 8.150 nan 0.000 0.499 42 F N -0.124 119.855 119.950 0.050 0.000 3.271 42 F HA 0.192 4.719 4.527 0.000 0.000 0.432 42 F C -0.583 175.270 175.800 0.089 0.000 1.038 42 F CA -0.284 57.776 58.000 0.100 0.000 1.301 42 F CB 0.480 39.600 39.000 0.200 0.000 2.756 42 F HN 0.665 nan 8.300 nan 0.000 0.651 43 E N 2.294 122.589 120.200 0.158 0.000 2.180 43 E HA 0.569 4.919 4.350 0.000 0.000 0.283 43 E C 0.404 177.095 176.600 0.152 0.000 1.061 43 E CA -0.089 56.394 56.400 0.139 0.000 0.861 43 E CB 1.436 31.162 29.700 0.045 0.000 1.056 43 E HN 0.642 nan 8.360 nan 0.000 0.407 44 G N 1.640 110.589 108.800 0.247 0.000 2.921 44 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 44 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 44 G C -0.737 174.261 174.900 0.164 0.000 1.370 44 G CA -0.470 44.774 45.100 0.240 0.000 0.847 44 G HN 0.319 nan 8.290 nan 0.000 0.532 45 V N -0.895 119.103 119.914 0.141 0.000 3.096 45 V HA 0.598 4.718 4.120 0.000 0.000 0.319 45 V C -0.214 175.954 176.094 0.124 0.000 1.082 45 V CA -0.653 61.701 62.300 0.091 0.000 1.022 45 V CB 1.931 33.777 31.823 0.039 0.000 1.103 45 V HN 0.426 nan 8.190 nan 0.000 0.455 46 V N 3.100 123.069 119.914 0.092 0.000 2.334 46 V HA 0.353 4.473 4.120 0.000 0.000 0.281 46 V C 0.585 176.703 176.094 0.039 0.000 1.016 46 V CA 0.037 62.412 62.300 0.125 0.000 0.832 46 V CB 1.188 33.098 31.823 0.146 0.000 0.999 46 V HN 0.795 nan 8.190 nan 0.000 0.439 47 I N 2.353 122.926 120.570 0.005 0.000 4.244 47 I HA 0.663 4.833 4.170 0.000 0.000 0.318 47 I C 0.774 176.768 176.117 -0.205 0.000 1.282 47 I CA 0.071 61.295 61.300 -0.125 0.000 1.276 47 I CB 0.778 38.678 38.000 -0.168 0.000 1.183 47 I HN 0.489 nan 8.210 nan 0.000 0.431 48 A N 2.058 124.816 122.820 -0.103 0.000 2.340 48 A HA 0.687 5.007 4.320 0.000 0.000 0.297 48 A C -1.029 176.558 177.584 0.006 0.000 1.195 48 A CA -0.352 51.622 52.037 -0.105 0.000 0.769 48 A CB 1.027 19.980 19.000 -0.078 0.000 1.163 48 A HN 0.255 nan 8.150 nan 0.000 0.472 49 I N 2.392 122.961 120.570 -0.001 0.000 2.532 49 I HA 0.388 4.558 4.170 0.000 0.000 0.292 49 I C 1.189 177.308 176.117 0.003 0.000 1.014 49 I CA -0.397 60.912 61.300 0.015 0.000 1.340 49 I CB 1.066 39.064 38.000 -0.004 0.000 1.422 49 I HN 0.882 nan 8.210 nan 0.000 0.528 50 R N 4.331 124.814 120.500 -0.028 0.000 1.389 50 R HA 0.149 4.489 4.340 0.000 0.000 0.059 50 R C -0.189 176.107 176.300 -0.006 0.000 0.439 50 R CA 0.243 56.327 56.100 -0.026 0.000 2.089 50 R CB -0.243 29.996 30.300 -0.102 0.000 0.466 50 R HN 0.685 nan 8.270 nan 0.000 0.773 51 N N -0.222 118.480 118.700 0.003 0.000 3.451 51 N HA -0.093 4.647 4.740 0.000 0.000 0.254 51 N C -1.298 174.241 175.510 0.048 0.000 1.080 51 N CA 0.181 53.243 53.050 0.019 0.000 0.672 51 N CB -0.383 38.108 38.487 0.007 0.000 1.159 51 N HN 0.416 nan 8.380 nan 0.000 0.587 52 R N 0.160 120.708 120.500 0.079 0.000 2.627 52 R HA 0.411 4.751 4.340 0.000 0.000 0.251 52 R C 1.231 177.594 176.300 0.106 0.000 1.524 52 R CA 0.303 56.472 56.100 0.116 0.000 1.606 52 R CB 0.164 30.561 30.300 0.160 0.000 1.396 52 R HN 0.487 nan 8.270 nan 0.000 0.724 53 G N 1.278 110.096 108.800 0.031 0.000 2.660 53 G HA2 -0.411 3.549 3.960 0.000 0.000 0.321 53 G HA3 -0.411 3.549 3.960 0.000 0.000 0.321 53 G C 0.786 175.551 174.900 -0.225 0.000 1.246 53 G CA 0.556 45.609 45.100 -0.079 0.000 1.000 53 G HN 0.429 nan 8.290 nan 0.000 0.550 54 L N 1.385 122.327 121.223 -0.469 0.000 2.622 54 L HA 0.229 4.569 4.340 0.000 0.000 0.233 54 L C 2.194 178.833 176.870 -0.385 0.000 1.156 54 L CA 2.174 56.635 54.840 -0.633 0.000 0.866 54 L CB -0.312 41.398 42.059 -0.582 0.000 0.980 54 L HN 0.614 nan 8.230 nan 0.000 0.448 55 H N -2.164 116.907 119.070 0.001 0.000 2.654 55 H HA 0.325 4.881 4.556 0.000 0.000 0.264 55 H C 1.080 176.450 175.328 0.070 0.000 0.954 55 H CA 0.260 56.328 56.048 0.034 0.000 1.199 55 H CB -0.141 29.626 29.762 0.007 0.000 1.446 55 H HN 0.268 nan 8.280 nan 0.000 0.516 56 S N 0.889 116.703 115.700 0.190 0.000 2.537 56 S HA 0.259 4.729 4.470 0.000 0.000 0.280 56 S C 0.579 175.235 174.600 0.094 0.000 1.335 56 S CA 0.588 58.868 58.200 0.133 0.000 1.025 56 S CB 0.415 63.692 63.200 0.129 0.000 0.836 56 S HN 0.622 nan 8.310 nan 0.000 0.523 57 A N 1.280 124.122 122.820 0.035 0.000 2.585 57 A HA 0.562 4.882 4.320 0.000 0.000 0.299 57 A C -0.922 176.673 177.584 0.018 0.000 1.047 57 A CA -1.020 51.017 52.037 -0.000 0.000 0.723 57 A CB 0.481 19.454 19.000 -0.045 0.000 1.275 57 A HN 0.824 nan 8.150 nan 0.000 0.408 58 F N -0.070 119.822 119.950 -0.096 0.000 2.523 58 F HA 0.936 5.463 4.527 -0.000 0.000 0.329 58 F C 0.102 175.913 175.800 0.020 0.000 1.061 58 F CA -0.744 57.225 58.000 -0.052 0.000 0.967 58 F CB 1.706 40.678 39.000 -0.047 0.000 1.218 58 F HN 0.382 nan 8.300 nan 0.000 0.480 59 T N 1.508 116.124 114.554 0.104 0.000 2.855 59 T HA 0.598 4.948 4.350 0.000 0.000 0.281 59 T C -1.027 173.741 174.700 0.114 0.000 1.007 59 T CA -0.646 61.440 62.100 -0.022 0.000 1.009 59 T CB 1.839 70.685 68.868 -0.037 0.000 0.983 59 T HN 0.566 nan 8.240 nan 0.000 0.455 60 V N 3.355 123.291 119.914 0.036 0.000 2.385 60 V HA 0.380 4.500 4.120 0.000 0.000 0.277 60 V C 0.111 176.330 176.094 0.207 0.000 1.012 60 V CA -0.816 61.599 62.300 0.192 0.000 0.832 60 V CB 1.061 33.103 31.823 0.365 0.000 1.028 60 V HN 0.713 nan 8.190 nan 0.000 0.436 61 R N 3.799 124.389 120.500 0.149 0.000 2.267 61 R HA 0.338 4.678 4.340 0.000 0.000 0.319 61 R C 0.874 177.256 176.300 0.137 0.000 1.067 61 R CA -0.069 56.104 56.100 0.122 0.000 0.936 61 R CB 0.823 31.150 30.300 0.046 0.000 1.006 61 R HN 0.698 nan 8.270 nan 0.000 0.452 62 K N 4.202 124.675 120.400 0.123 0.000 2.159 62 K HA 0.165 4.485 4.320 0.000 0.000 0.210 62 K C -0.206 176.391 176.600 -0.005 0.000 1.026 62 K CA 0.337 56.647 56.287 0.038 0.000 0.959 62 K CB 0.462 32.892 32.500 -0.117 0.000 0.890 62 K HN 0.606 nan 8.250 nan 0.000 0.459 63 I N 1.797 122.357 120.570 -0.017 0.000 6.240 63 I HA -0.184 3.986 4.170 0.000 0.000 0.126 63 I C -1.053 175.038 176.117 -0.042 0.000 1.823 63 I CA 0.090 61.378 61.300 -0.020 0.000 2.037 63 I CB -1.855 36.138 38.000 -0.010 0.000 3.458 63 I HN 0.262 nan 8.210 nan 0.000 0.169 64 S N 3.724 119.392 115.700 -0.054 0.000 2.513 64 S HA 0.713 5.183 4.470 0.000 0.000 0.299 64 S C 0.979 175.552 174.600 -0.045 0.000 1.087 64 S CA 0.506 58.665 58.200 -0.068 0.000 1.012 64 S CB 1.972 65.101 63.200 -0.118 0.000 1.044 64 S HN 0.697 nan 8.310 nan 0.000 0.485 65 N N 2.025 120.702 118.700 -0.039 0.000 1.978 65 N HA -0.284 4.456 4.740 0.000 0.000 0.217 65 N C 0.898 176.397 175.510 -0.018 0.000 0.677 65 N CA 1.640 54.674 53.050 -0.027 0.000 4.021 65 N CB -1.478 36.993 38.487 -0.026 0.000 0.740 65 N HN 0.722 nan 8.380 nan 0.000 0.276 66 G N -0.934 107.856 108.800 -0.016 0.000 2.316 66 G HA2 0.186 4.146 3.960 0.000 0.000 0.196 66 G HA3 0.186 4.146 3.960 0.000 0.000 0.196 66 G C -0.246 174.650 174.900 -0.007 0.000 1.478 66 G CA 0.140 45.234 45.100 -0.009 0.000 0.595 66 G HN 0.220 nan 8.290 nan 0.000 1.111 67 E N -0.153 120.042 120.200 -0.008 0.000 2.430 67 E HA 0.515 4.865 4.350 0.000 0.000 0.279 67 E C -0.273 176.325 176.600 -0.004 0.000 1.003 67 E CA -0.367 56.031 56.400 -0.003 0.000 0.801 67 E CB 1.625 31.325 29.700 0.001 0.000 1.313 67 E HN 0.236 nan 8.360 nan 0.000 0.459 68 G N -0.205 108.596 108.800 0.002 0.000 2.614 68 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 68 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 68 G C -0.524 174.387 174.900 0.019 0.000 1.240 68 G CA -0.164 44.941 45.100 0.008 0.000 0.842 68 G HN 0.144 nan 8.290 nan 0.000 0.584 69 V N 1.682 121.619 119.914 0.038 0.000 2.558 69 V HA 0.170 4.290 4.120 0.000 0.000 0.261 69 V C -0.018 176.152 176.094 0.127 0.000 0.958 69 V CA -0.791 61.551 62.300 0.070 0.000 0.852 69 V CB 0.677 32.543 31.823 0.071 0.000 1.067 69 V HN 0.866 nan 8.190 nan 0.000 0.468 70 E N 2.639 122.881 120.200 0.069 0.000 2.608 70 E HA 0.110 4.460 4.350 0.000 0.000 0.259 70 E C 0.371 176.954 176.600 -0.029 0.000 0.951 70 E CA 0.543 56.963 56.400 0.034 0.000 0.945 70 E CB 0.637 30.341 29.700 0.006 0.000 0.916 70 E HN 0.542 nan 8.360 nan 0.000 0.477 71 R N 3.172 123.567 120.500 -0.174 0.000 2.680 71 R HA 0.167 4.507 4.340 0.000 0.000 0.278 71 R C -1.138 174.642 176.300 -0.868 0.000 1.582 71 R CA -0.553 55.238 56.100 -0.515 0.000 1.177 71 R CB 0.632 30.500 30.300 -0.719 0.000 1.232 71 R HN 0.415 nan 8.270 nan 0.000 0.528 72 V N 1.742 121.308 119.914 -0.580 0.000 2.529 72 V HA 0.391 4.511 4.120 0.000 0.000 0.292 72 V C -0.519 175.116 176.094 -0.765 0.000 1.028 72 V CA 0.066 62.033 62.300 -0.555 0.000 1.074 72 V CB 0.048 31.696 31.823 -0.292 0.000 0.958 72 V HN 0.368 nan 8.190 nan 0.000 0.481 73 F N 2.849 122.414 119.950 -0.641 0.000 2.425 73 F HA 0.515 5.042 4.527 -0.000 0.000 0.331 73 F C 0.723 176.232 175.800 -0.485 0.000 1.085 73 F CA -0.708 56.926 58.000 -0.611 0.000 1.028 73 F CB 1.448 39.962 39.000 -0.811 0.000 1.177 73 F HN 0.424 nan 8.300 nan 0.000 0.487 74 Q N 1.711 121.470 119.800 -0.068 0.000 2.381 74 Q HA 0.024 4.364 4.340 0.000 0.000 0.243 74 Q C 1.323 177.319 176.000 -0.005 0.000 1.154 74 Q CA 0.199 55.982 55.803 -0.034 0.000 0.899 74 Q CB 0.792 29.534 28.738 0.008 0.000 1.396 74 Q HN 0.841 nan 8.270 nan 0.000 0.485 75 T N 1.949 116.499 114.554 -0.007 0.000 2.802 75 T HA -0.190 4.160 4.350 0.000 0.000 0.269 75 T C 0.854 175.455 174.700 -0.164 0.000 1.062 75 T CA 1.571 63.690 62.100 0.031 0.000 1.133 75 T CB 0.101 68.961 68.868 -0.015 0.000 0.852 75 T HN 0.541 nan 8.240 nan 0.000 0.485 76 H N -0.338 118.750 119.070 0.030 0.000 2.874 76 H HA 0.343 4.899 4.556 0.000 0.000 0.264 76 H C 1.265 176.583 175.328 -0.016 0.000 1.007 76 H CA 0.131 56.179 56.048 0.000 0.000 1.207 76 H CB 0.089 29.835 29.762 -0.026 0.000 1.487 76 H HN 0.328 nan 8.280 nan 0.000 0.505 77 S N 3.256 119.000 115.700 0.073 0.000 2.553 77 S HA -0.044 4.426 4.470 0.000 0.000 0.293 77 S C -0.864 173.713 174.600 -0.037 0.000 1.296 77 S CA -0.840 57.374 58.200 0.024 0.000 1.046 77 S CB 1.188 64.396 63.200 0.014 0.000 0.810 77 S HN 0.171 nan 8.310 nan 0.000 0.505 78 P HA -0.063 nan 4.420 nan 0.000 0.215 78 P C 1.748 178.800 177.300 -0.414 0.000 1.157 78 P CA 1.720 64.717 63.100 -0.172 0.000 0.856 78 P CB -0.596 31.074 31.700 -0.050 0.000 0.786 79 V N -1.467 118.277 119.914 -0.283 0.000 2.944 79 V HA -0.146 3.974 4.120 0.000 0.000 0.265 79 V C 2.097 177.958 176.094 -0.390 0.000 1.125 79 V CA 1.684 63.782 62.300 -0.336 0.000 1.145 79 V CB -1.858 29.973 31.823 0.013 0.000 0.725 79 V HN -0.101 nan 8.190 nan 0.000 0.510 80 V N 0.123 119.847 119.914 -0.316 0.000 2.719 80 V HA -0.037 4.083 4.120 0.000 0.000 0.252 80 V C 1.622 177.507 176.094 -0.349 0.000 1.065 80 V CA 1.453 63.578 62.300 -0.293 0.000 1.086 80 V CB -1.114 30.605 31.823 -0.173 0.000 0.700 80 V HN 0.829 nan 8.190 nan 0.000 0.467 81 D N -0.097 120.040 120.400 -0.438 0.000 3.927 81 D HA -0.245 4.395 4.640 0.000 0.000 0.142 81 D C 0.753 176.910 176.300 -0.239 0.000 0.830 81 D CA 1.852 55.596 54.000 -0.428 0.000 1.091 81 D CB -0.993 39.473 40.800 -0.557 0.000 0.495 81 D HN 0.447 nan 8.370 nan 0.000 0.489 82 S N -0.381 115.201 115.700 -0.197 0.000 2.624 82 S HA 0.578 5.048 4.470 0.000 0.000 0.263 82 S C 0.047 174.549 174.600 -0.163 0.000 1.287 82 S CA -0.168 57.948 58.200 -0.141 0.000 0.990 82 S CB 1.514 64.655 63.200 -0.097 0.000 0.950 82 S HN 0.524 nan 8.310 nan 0.000 0.561 83 I N 1.719 122.192 120.570 -0.162 0.000 2.693 83 I HA 0.143 4.313 4.170 0.000 0.000 0.271 83 I C -0.700 175.266 176.117 -0.251 0.000 1.408 83 I CA 0.101 61.272 61.300 -0.215 0.000 1.179 83 I CB 0.529 38.394 38.000 -0.225 0.000 1.497 83 I HN 0.649 nan 8.210 nan 0.000 0.434 84 S N 5.009 120.582 115.700 -0.212 0.000 2.623 84 S HA 0.667 5.137 4.470 0.000 0.000 0.278 84 S C -0.337 174.114 174.600 -0.248 0.000 1.148 84 S CA -0.505 57.579 58.200 -0.193 0.000 1.028 84 S CB 2.293 65.421 63.200 -0.120 0.000 1.145 84 S HN 0.575 nan 8.310 nan 0.000 0.523 85 V N 1.408 121.210 119.914 -0.186 0.000 2.568 85 V HA 0.390 4.510 4.120 0.000 0.000 0.276 85 V C -0.125 175.904 176.094 -0.108 0.000 1.002 85 V CA -0.506 61.686 62.300 -0.181 0.000 0.879 85 V CB 1.196 32.894 31.823 -0.209 0.000 1.040 85 V HN 0.704 nan 8.190 nan 0.000 0.457 86 K N 3.560 123.912 120.400 -0.081 0.000 2.001 86 K HA 0.211 4.531 4.320 0.000 0.000 0.208 86 K C 1.168 177.744 176.600 -0.041 0.000 1.048 86 K CA 1.430 57.687 56.287 -0.050 0.000 0.932 86 K CB 0.045 32.526 32.500 -0.031 0.000 0.715 86 K HN 0.678 nan 8.250 nan 0.000 0.437 87 R N -0.507 119.971 120.500 -0.038 0.000 2.905 87 R HA 0.430 4.770 4.340 0.000 0.000 0.260 87 R C -1.054 175.227 176.300 -0.031 0.000 1.086 87 R CA -0.793 55.290 56.100 -0.028 0.000 0.978 87 R CB 1.452 31.743 30.300 -0.016 0.000 1.215 87 R HN -0.080 nan 8.270 nan 0.000 0.480 88 R N -0.315 120.172 120.500 -0.022 0.000 2.494 88 R HA 0.411 4.751 4.340 0.000 0.000 0.305 88 R C -0.666 175.630 176.300 -0.007 0.000 0.959 88 R CA -0.600 55.488 56.100 -0.019 0.000 0.864 88 R CB 2.156 32.444 30.300 -0.020 0.000 1.159 88 R HN 0.754 nan 8.270 nan 0.000 0.446 89 G N 0.552 109.351 108.800 -0.002 0.000 2.420 89 G HA2 0.575 4.535 3.960 0.000 0.000 0.331 89 G HA3 0.575 4.535 3.960 0.000 0.000 0.331 89 G C -1.064 173.845 174.900 0.015 0.000 1.168 89 G CA -0.497 44.608 45.100 0.008 0.000 0.936 89 G HN 0.588 nan 8.290 nan 0.000 0.479 90 A N 2.057 124.890 122.820 0.022 0.000 2.644 90 A HA 0.550 4.870 4.320 0.000 0.000 0.343 90 A C 0.644 178.253 177.584 0.042 0.000 1.324 90 A CA -0.516 51.537 52.037 0.026 0.000 0.846 90 A CB 0.714 19.727 19.000 0.021 0.000 1.128 90 A HN 0.674 nan 8.150 nan 0.000 0.484 91 V N 1.769 121.714 119.914 0.052 0.000 2.795 91 V HA 0.155 4.275 4.120 0.000 0.000 0.243 91 V C 1.178 177.321 176.094 0.082 0.000 1.069 91 V CA 0.651 63.003 62.300 0.087 0.000 1.089 91 V CB -0.860 31.021 31.823 0.097 0.000 0.756 91 V HN 1.043 nan 8.190 nan 0.000 0.471 92 R N 1.514 122.048 120.500 0.057 0.000 2.555 92 R HA -0.245 4.095 4.340 0.000 0.000 0.307 92 R C -0.586 175.747 176.300 0.055 0.000 1.019 92 R CA 1.026 57.152 56.100 0.044 0.000 0.859 92 R CB -1.039 29.279 30.300 0.030 0.000 2.370 92 R HN 0.576 nan 8.270 nan 0.000 0.504 93 K N 2.084 122.521 120.400 0.061 0.000 2.891 93 K HA 0.298 4.618 4.320 0.000 0.000 0.315 93 K C 0.105 176.747 176.600 0.070 0.000 1.197 93 K CA 0.191 56.523 56.287 0.076 0.000 0.974 93 K CB -0.060 32.515 32.500 0.125 0.000 1.351 93 K HN 0.393 nan 8.250 nan 0.000 0.404 94 A N 3.159 126.017 122.820 0.063 0.000 2.365 94 A HA -0.075 4.245 4.320 0.000 0.000 0.201 94 A C 0.035 177.629 177.584 0.016 0.000 1.169 94 A CA 1.371 53.436 52.037 0.047 0.000 0.869 94 A CB -0.563 18.475 19.000 0.064 0.000 0.810 94 A HN 0.591 nan 8.150 nan 0.000 0.540 95 K N -0.832 119.568 120.400 -0.000 0.000 2.087 95 K HA 0.508 4.828 4.320 0.000 0.000 0.255 95 K C -1.246 175.251 176.600 -0.172 0.000 0.988 95 K CA -0.655 55.522 56.287 -0.184 0.000 0.915 95 K CB 0.985 33.259 32.500 -0.376 0.000 1.043 95 K HN 0.212 nan 8.250 nan 0.000 0.457 96 L N 2.722 123.741 121.223 -0.341 0.000 2.828 96 L HA 0.229 4.569 4.340 0.000 0.000 0.233 96 L C 0.507 177.156 176.870 -0.368 0.000 1.250 96 L CA 0.132 54.779 54.840 -0.321 0.000 1.125 96 L CB -0.868 41.001 42.059 -0.315 0.000 1.432 96 L HN 0.602 nan 8.230 nan 0.000 0.444 97 Y N -1.175 119.099 120.300 -0.043 0.000 2.475 97 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 97 Y C 1.938 177.830 175.900 -0.013 0.000 1.121 97 Y CA 0.608 58.697 58.100 -0.019 0.000 1.257 97 Y CB -0.168 38.314 38.460 0.036 0.000 1.026 97 Y HN 0.549 nan 8.280 nan 0.000 0.555 98 Y N -1.893 118.491 120.300 0.140 0.000 2.616 98 Y HA 0.032 4.582 4.550 -0.000 0.000 0.296 98 Y C 1.285 177.223 175.900 0.064 0.000 1.154 98 Y CA 0.509 58.663 58.100 0.090 0.000 1.325 98 Y CB -0.874 37.625 38.460 0.066 0.000 1.007 98 Y HN 0.064 nan 8.280 nan 0.000 0.542 99 L N 0.453 121.468 121.223 -0.346 0.000 2.509 99 L HA 0.101 4.441 4.340 0.000 0.000 0.222 99 L C 1.860 178.691 176.870 -0.065 0.000 1.123 99 L CA 0.262 54.955 54.840 -0.244 0.000 0.856 99 L CB -0.275 41.561 42.059 -0.370 0.000 0.985 99 L HN 0.191 nan 8.230 nan 0.000 0.456 100 R N 1.239 121.728 120.500 -0.019 0.000 2.377 100 R HA -0.066 4.274 4.340 0.000 0.000 0.207 100 R C -0.508 175.810 176.300 0.029 0.000 1.075 100 R CA 0.568 56.679 56.100 0.018 0.000 1.035 100 R CB -0.310 30.020 30.300 0.051 0.000 0.857 100 R HN 0.376 nan 8.270 nan 0.000 0.475 101 E N -0.055 120.168 120.200 0.038 0.000 2.621 101 E HA 0.313 4.663 4.350 0.000 0.000 0.263 101 E C -0.186 176.443 176.600 0.049 0.000 1.033 101 E CA -0.425 56.001 56.400 0.043 0.000 0.778 101 E CB 1.238 30.969 29.700 0.051 0.000 1.426 101 E HN -0.143 nan 8.360 nan 0.000 0.394 102 R N 0.512 121.033 120.500 0.035 0.000 4.948 102 R HA 0.493 4.833 4.340 0.000 0.000 0.106 102 R C -0.513 175.804 176.300 0.028 0.000 1.250 102 R CA 0.500 56.623 56.100 0.039 0.000 0.850 102 R CB -0.132 30.191 30.300 0.037 0.000 1.132 102 R HN 0.498 nan 8.270 nan 0.000 0.391 103 T N 0.034 114.600 114.554 0.020 0.000 0.541 103 T HA -0.070 4.280 4.350 0.000 0.000 0.774 103 T C 0.367 175.077 174.700 0.017 0.000 0.992 103 T CA 0.235 62.345 62.100 0.015 0.000 4.077 103 T CB -0.638 68.239 68.868 0.015 0.000 2.303 103 T HN 0.695 nan 8.240 nan 0.000 0.398 104 G N 0.985 109.793 108.800 0.013 0.000 2.765 104 G HA2 0.227 4.187 3.960 0.000 0.000 0.230 104 G HA3 0.227 4.187 3.960 0.000 0.000 0.230 104 G C 0.666 175.577 174.900 0.018 0.000 1.238 104 G CA 0.488 45.596 45.100 0.014 0.000 0.854 104 G HN 1.196 nan 8.290 nan 0.000 0.579 105 K N -1.358 119.053 120.400 0.018 0.000 3.185 105 K HA -0.280 4.040 4.320 0.000 0.000 0.298 105 K C 1.159 177.776 176.600 0.028 0.000 1.178 105 K CA 1.871 58.170 56.287 0.021 0.000 0.882 105 K CB -1.977 30.533 32.500 0.016 0.000 1.218 105 K HN 1.181 nan 8.250 nan 0.000 0.454 106 A N -1.266 121.575 122.820 0.035 0.000 1.786 106 A HA 0.561 4.881 4.320 0.000 0.000 0.208 106 A C 1.974 179.598 177.584 0.067 0.000 1.787 106 A CA 0.976 53.042 52.037 0.049 0.000 1.125 106 A CB -0.560 18.468 19.000 0.045 0.000 1.082 106 A HN 0.264 nan 8.150 nan 0.000 0.534 107 A N 0.797 123.648 122.820 0.051 0.000 1.829 107 A HA -0.011 4.309 4.320 0.000 0.000 0.216 107 A C 1.151 178.766 177.584 0.052 0.000 1.207 107 A CA 1.258 53.321 52.037 0.044 0.000 0.622 107 A CB -0.885 18.123 19.000 0.014 0.000 0.846 107 A HN 0.551 nan 8.150 nan 0.000 0.447 108 R N -0.323 120.197 120.500 0.035 0.000 4.184 108 R HA -0.187 4.153 4.340 0.000 0.000 0.095 108 R C 0.436 176.767 176.300 0.051 0.000 0.374 108 R CA 0.539 56.660 56.100 0.035 0.000 0.751 108 R CB -0.719 29.600 30.300 0.031 0.000 1.194 108 R HN 0.652 nan 8.270 nan 0.000 0.202 109 I N 1.743 122.339 120.570 0.043 0.000 2.803 109 I HA 0.018 4.188 4.170 0.000 0.000 0.227 109 I C 0.973 177.117 176.117 0.045 0.000 1.053 109 I CA 0.768 62.103 61.300 0.058 0.000 1.413 109 I CB -0.075 37.953 38.000 0.047 0.000 1.247 109 I HN 0.522 nan 8.210 nan 0.000 0.423 110 K N -0.435 119.984 120.400 0.031 0.000 2.652 110 K HA 0.365 4.685 4.320 0.000 0.000 0.276 110 K C -1.538 175.070 176.600 0.014 0.000 0.934 110 K CA -0.714 55.586 56.287 0.023 0.000 0.719 110 K CB 1.264 33.778 32.500 0.024 0.000 1.387 110 K HN 0.025 nan 8.250 nan 0.000 0.338 111 E N 0.974 121.180 120.200 0.010 0.000 2.343 111 E HA 0.295 4.645 4.350 0.000 0.000 0.260 111 E C -0.491 176.111 176.600 0.004 0.000 0.908 111 E CA -0.355 56.048 56.400 0.005 0.000 0.814 111 E CB 1.920 31.622 29.700 0.002 0.000 1.302 111 E HN 0.419 nan 8.360 nan 0.000 0.408 112 R N 2.653 123.154 120.500 0.002 0.000 2.150 112 R HA 0.268 4.608 4.340 0.000 0.000 0.197 112 R C -0.107 176.193 176.300 -0.000 0.000 1.084 112 R CA 0.613 56.715 56.100 0.003 0.000 0.998 112 R CB -0.101 30.200 30.300 0.002 0.000 0.737 112 R HN 0.639 nan 8.270 nan 0.000 0.503 113 L N 1.479 122.700 121.223 -0.003 0.000 2.883 113 L HA -0.204 4.136 4.340 0.000 0.000 0.559 113 L C -1.642 175.227 176.870 -0.002 0.000 1.001 113 L CA -0.201 54.636 54.840 -0.004 0.000 1.291 113 L CB -0.128 41.928 42.059 -0.005 0.000 1.557 113 L HN 0.656 nan 8.230 nan 0.000 0.761 114 N N 0.000 118.698 118.700 -0.003 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 114 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667