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 3i22_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 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 N N 0.893 119.595 118.700 0.003 0.000 2.571 2 N HA 0.044 4.784 4.740 0.000 0.000 0.189 2 N C 1.457 176.965 175.510 -0.002 0.000 1.154 2 N CA 0.585 53.635 53.050 -0.000 0.000 0.907 2 N CB 0.090 38.576 38.487 -0.001 0.000 0.977 2 N HN 0.460 nan 8.380 nan 0.000 0.449 3 I N -0.064 120.506 120.570 0.001 0.000 3.526 3 I HA 0.131 4.301 4.170 0.000 0.000 0.294 3 I C 0.630 176.748 176.117 0.002 0.000 1.229 3 I CA 0.417 61.717 61.300 -0.000 0.000 1.408 3 I CB 0.368 38.369 38.000 0.001 0.000 1.127 3 I HN -0.008 nan 8.210 nan 0.000 0.439 4 I N 1.415 121.990 120.570 0.008 0.000 3.699 4 I HA 0.063 4.233 4.170 0.000 0.000 0.306 4 I C 1.502 177.626 176.117 0.011 0.000 1.320 4 I CA 0.343 61.654 61.300 0.019 0.000 1.220 4 I CB -0.620 37.400 38.000 0.033 0.000 1.075 4 I HN 0.278 nan 8.210 nan 0.000 0.437 5 K N 0.284 120.680 120.400 -0.007 0.000 2.890 5 K HA 0.009 4.329 4.320 0.000 0.000 0.202 5 K C 1.782 178.362 176.600 -0.035 0.000 1.592 5 K CA -0.256 56.018 56.287 -0.023 0.000 1.197 5 K CB 0.078 32.569 32.500 -0.015 0.000 1.913 5 K HN -0.047 nan 8.250 nan 0.000 0.550 6 Q N 1.280 121.066 119.800 -0.023 0.000 2.152 6 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 6 Q C 1.903 177.886 176.000 -0.029 0.000 0.985 6 Q CA 1.327 57.115 55.803 -0.024 0.000 0.863 6 Q CB -0.065 28.664 28.738 -0.015 0.000 0.904 6 Q HN 0.324 nan 8.270 nan 0.000 0.422 7 L N 0.687 121.895 121.223 -0.025 0.000 2.179 7 L HA -0.023 4.317 4.340 0.000 0.000 0.208 7 L C 1.884 178.727 176.870 -0.044 0.000 1.096 7 L CA 1.559 56.384 54.840 -0.025 0.000 0.779 7 L CB -0.393 41.659 42.059 -0.012 0.000 0.922 7 L HN 0.151 nan 8.230 nan 0.000 0.443 8 E N -0.611 119.551 120.200 -0.063 0.000 2.016 8 E HA -0.216 4.134 4.350 0.000 0.000 0.190 8 E C 1.789 178.302 176.600 -0.145 0.000 0.985 8 E CA 1.237 57.567 56.400 -0.117 0.000 0.802 8 E CB -0.089 29.519 29.700 -0.154 0.000 0.762 8 E HN 0.667 nan 8.360 nan 0.000 0.448 9 Q N 0.793 120.517 119.800 -0.125 0.000 2.482 9 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 9 Q C 1.535 177.484 176.000 -0.085 0.000 0.961 9 Q CA 0.552 56.279 55.803 -0.127 0.000 0.945 9 Q CB -0.072 28.607 28.738 -0.099 0.000 1.012 9 Q HN 0.247 nan 8.270 nan 0.000 0.515 10 E N 1.391 121.551 120.200 -0.066 0.000 2.472 10 E HA -0.168 4.182 4.350 0.000 0.000 0.200 10 E C 0.976 177.549 176.600 -0.044 0.000 1.046 10 E CA 0.733 57.107 56.400 -0.044 0.000 0.871 10 E CB 0.260 29.942 29.700 -0.031 0.000 0.806 10 E HN 0.563 nan 8.360 nan 0.000 0.533 11 Q N -0.616 119.141 119.800 -0.071 0.000 2.140 11 Q HA 0.248 4.588 4.340 0.000 0.000 0.227 11 Q C -0.190 175.754 176.000 -0.093 0.000 0.798 11 Q CA -0.289 55.476 55.803 -0.063 0.000 0.987 11 Q CB 0.910 29.613 28.738 -0.058 0.000 1.161 11 Q HN 0.195 nan 8.270 nan 0.000 0.480 12 M N 3.577 123.085 119.600 -0.154 0.000 2.220 12 M HA 0.124 4.604 4.480 0.000 0.000 0.343 12 M C 0.281 176.571 176.300 -0.017 0.000 1.470 12 M CA 0.028 55.199 55.300 -0.214 0.000 1.161 12 M CB 0.301 32.701 32.600 -0.333 0.000 1.737 12 M HN 0.015 nan 8.290 nan 0.000 0.464 13 K N 3.832 124.298 120.400 0.109 0.000 2.188 13 K HA 0.033 4.353 4.320 0.000 0.000 0.246 13 K C -0.053 176.595 176.600 0.080 0.000 1.026 13 K CA 0.030 56.368 56.287 0.086 0.000 0.871 13 K CB 0.653 33.204 32.500 0.085 0.000 1.042 13 K HN 0.588 nan 8.250 nan 0.000 0.509 14 Q N 0.220 120.048 119.800 0.046 0.000 2.093 14 Q HA 0.107 4.447 4.340 0.000 0.000 0.217 14 Q C -0.405 175.610 176.000 0.024 0.000 0.785 14 Q CA -0.029 55.795 55.803 0.035 0.000 1.038 14 Q CB 0.778 29.528 28.738 0.021 0.000 1.190 14 Q HN 0.570 nan 8.270 nan 0.000 0.468 15 D N 0.152 120.564 120.400 0.021 0.000 2.355 15 D HA 0.021 4.661 4.640 0.000 0.000 0.206 15 D C 0.584 176.887 176.300 0.004 0.000 1.010 15 D CA 0.200 54.204 54.000 0.006 0.000 0.875 15 D CB 0.859 41.657 40.800 -0.003 0.000 0.966 15 D HN -0.065 nan 8.370 nan 0.000 0.512 16 V N 3.629 123.554 119.914 0.018 0.000 2.485 16 V HA 0.111 4.231 4.120 0.000 0.000 0.287 16 V C -1.629 174.504 176.094 0.065 0.000 1.022 16 V CA -0.833 61.492 62.300 0.043 0.000 1.067 16 V CB 0.449 32.291 31.823 0.032 0.000 0.967 16 V HN 0.052 nan 8.190 nan 0.000 0.479 17 P HA 0.304 nan 4.420 nan 0.000 0.282 17 P C -0.578 176.798 177.300 0.128 0.000 1.287 17 P CA -0.657 62.457 63.100 0.023 0.000 0.792 17 P CB 0.401 32.050 31.700 -0.085 0.000 1.163 18 S N -0.495 115.246 115.700 0.068 0.000 2.430 18 S HA 0.199 4.669 4.470 0.000 0.000 0.282 18 S C 0.670 175.346 174.600 0.126 0.000 1.186 18 S CA -0.355 57.913 58.200 0.114 0.000 1.060 18 S CB -0.986 62.239 63.200 0.042 0.000 0.966 18 S HN 0.258 nan 8.310 nan 0.000 0.501 19 F N 2.323 122.186 119.950 -0.145 0.000 2.025 19 F HA 0.191 4.718 4.527 0.000 0.000 0.291 19 F C 1.503 177.243 175.800 -0.100 0.000 1.150 19 F CA 0.799 58.698 58.000 -0.168 0.000 1.166 19 F CB -0.108 38.750 39.000 -0.237 0.000 0.995 19 F HN 0.657 nan 8.300 nan 0.000 0.474 20 R N 0.510 121.108 120.500 0.163 0.000 1.331 20 R HA -0.118 4.222 4.340 0.000 0.000 0.415 20 R C -3.110 173.234 176.300 0.074 0.000 1.317 20 R CA -0.306 55.841 56.100 0.078 0.000 1.070 20 R CB -1.510 28.814 30.300 0.041 0.000 3.226 20 R HN -0.011 nan 8.270 nan 0.000 0.497 21 P HA 0.143 nan 4.420 nan 0.000 0.256 21 P C 0.597 177.922 177.300 0.041 0.000 1.189 21 P CA 1.392 64.523 63.100 0.051 0.000 0.808 21 P CB 0.278 31.998 31.700 0.033 0.000 0.793 22 G N 2.369 111.191 108.800 0.037 0.000 2.200 22 G HA2 -0.115 3.845 3.960 0.000 0.000 0.145 22 G HA3 -0.115 3.845 3.960 0.000 0.000 0.145 22 G C -0.099 174.808 174.900 0.012 0.000 1.021 22 G CA -0.448 44.666 45.100 0.023 0.000 0.720 22 G HN 0.405 nan 8.290 nan 0.000 0.494 23 D N -0.216 120.187 120.400 0.005 0.000 2.358 23 D HA 0.660 5.300 4.640 0.000 0.000 0.287 23 D C 1.957 178.247 176.300 -0.018 0.000 1.181 23 D CA 1.135 55.120 54.000 -0.024 0.000 1.103 23 D CB 0.231 40.989 40.800 -0.069 0.000 1.168 23 D HN 0.346 nan 8.370 nan 0.000 0.552 24 T N -3.663 110.865 114.554 -0.043 0.000 3.092 24 T HA 0.132 4.482 4.350 0.000 0.000 0.273 24 T C 0.245 174.926 174.700 -0.032 0.000 0.898 24 T CA 0.244 62.333 62.100 -0.017 0.000 0.868 24 T CB -0.609 68.247 68.868 -0.019 0.000 1.228 24 T HN 0.451 nan 8.240 nan 0.000 0.555 25 V N 1.109 120.946 119.914 -0.128 0.000 5.373 25 V HA -0.171 3.949 4.120 0.000 0.000 0.339 25 V C 0.138 176.174 176.094 -0.096 0.000 0.856 25 V CA 0.326 62.495 62.300 -0.218 0.000 1.278 25 V CB -1.383 30.165 31.823 -0.458 0.000 1.439 25 V HN 0.783 nan 8.190 nan 0.000 0.451 26 E N 4.053 124.200 120.200 -0.090 0.000 2.344 26 E HA 0.467 4.817 4.350 0.000 0.000 0.270 26 E C -0.493 176.066 176.600 -0.069 0.000 1.021 26 E CA -0.507 55.876 56.400 -0.027 0.000 0.887 26 E CB 1.391 31.074 29.700 -0.029 0.000 0.997 26 E HN 0.824 nan 8.360 nan 0.000 0.429 27 V N 5.762 125.663 119.914 -0.022 0.000 2.305 27 V HA 0.198 4.318 4.120 0.000 0.000 0.275 27 V C -0.383 175.665 176.094 -0.077 0.000 1.020 27 V CA -0.875 61.325 62.300 -0.167 0.000 0.811 27 V CB 1.001 32.502 31.823 -0.536 0.000 1.031 27 V HN 0.643 nan 8.190 nan 0.000 0.439 28 K N 3.192 123.562 120.400 -0.051 0.000 2.368 28 K HA 0.510 4.830 4.320 0.000 0.000 0.282 28 K C -0.277 176.311 176.600 -0.020 0.000 1.035 28 K CA 0.012 56.305 56.287 0.010 0.000 0.973 28 K CB 1.248 33.762 32.500 0.023 0.000 0.957 28 K HN 0.656 nan 8.250 nan 0.000 0.474 29 V N -0.111 119.841 119.914 0.063 0.000 2.709 29 V HA 0.498 4.618 4.120 0.000 0.000 0.308 29 V C -0.649 175.567 176.094 0.202 0.000 1.062 29 V CA -1.313 61.023 62.300 0.060 0.000 0.901 29 V CB 0.916 32.811 31.823 0.120 0.000 1.003 29 V HN 0.609 nan 8.190 nan 0.000 0.425 30 W N 2.073 123.403 121.300 0.050 0.000 2.160 30 W HA 0.475 5.135 4.660 -0.000 0.000 0.352 30 W C 1.208 177.754 176.519 0.046 0.000 1.288 30 W CA 0.120 57.490 57.345 0.042 0.000 1.279 30 W CB 0.672 30.152 29.460 0.034 0.000 1.181 30 W HN 0.524 nan 8.180 nan 0.000 0.593 31 V N 1.920 121.986 119.914 0.253 0.000 3.294 31 V HA -0.036 4.084 4.120 0.000 0.000 0.255 31 V C 0.624 176.774 176.094 0.094 0.000 1.528 31 V CA 0.388 62.778 62.300 0.150 0.000 1.086 31 V CB -0.267 31.628 31.823 0.121 0.000 0.906 31 V HN 0.350 nan 8.190 nan 0.000 0.433 32 V N 2.492 122.441 119.914 0.057 0.000 5.887 32 V HA -0.299 3.821 4.120 0.000 0.000 0.167 32 V C 1.215 177.322 176.094 0.021 0.000 0.718 32 V CA 1.457 63.766 62.300 0.015 0.000 0.553 32 V CB -0.624 31.207 31.823 0.013 0.000 0.464 32 V HN 0.828 nan 8.190 nan 0.000 0.392 33 E N 4.023 124.233 120.200 0.017 0.000 1.995 33 E HA 0.014 4.364 4.350 0.000 0.000 0.207 33 E C 1.712 178.319 176.600 0.013 0.000 1.016 33 E CA 2.734 59.146 56.400 0.019 0.000 0.865 33 E CB -0.319 29.390 29.700 0.015 0.000 0.797 33 E HN 0.917 nan 8.360 nan 0.000 0.491 34 G N -3.155 105.648 108.800 0.005 0.000 2.408 34 G HA2 0.079 4.039 3.960 0.000 0.000 0.190 34 G HA3 0.079 4.039 3.960 0.000 0.000 0.190 34 G C 1.061 175.958 174.900 -0.004 0.000 1.377 34 G CA 0.510 45.611 45.100 0.002 0.000 0.690 34 G HN 0.226 nan 8.290 nan 0.000 1.014 35 S N -0.385 115.310 115.700 -0.009 0.000 2.648 35 S HA 0.212 4.682 4.470 0.000 0.000 0.270 35 S C 0.166 174.751 174.600 -0.026 0.000 1.080 35 S CA -0.308 57.883 58.200 -0.016 0.000 1.159 35 S CB 0.727 63.919 63.200 -0.013 0.000 1.091 35 S HN 0.502 nan 8.310 nan 0.000 0.605 36 K N 1.892 122.277 120.400 -0.025 0.000 2.376 36 K HA 0.589 4.909 4.320 0.000 0.000 0.257 36 K C -1.230 175.344 176.600 -0.044 0.000 0.939 36 K CA -0.777 55.488 56.287 -0.036 0.000 0.809 36 K CB 1.976 34.461 32.500 -0.024 0.000 1.121 36 K HN -0.119 nan 8.250 nan 0.000 0.425 37 K N 2.320 122.671 120.400 -0.082 0.000 2.098 37 K HA 0.428 4.748 4.320 0.000 0.000 0.244 37 K C -0.179 176.370 176.600 -0.085 0.000 1.014 37 K CA -0.751 55.470 56.287 -0.110 0.000 0.917 37 K CB 0.950 33.304 32.500 -0.243 0.000 1.072 37 K HN 0.911 nan 8.250 nan 0.000 0.477 38 R N -0.848 119.624 120.500 -0.047 0.000 3.086 38 R HA 0.246 4.586 4.340 0.000 0.000 0.286 38 R C -1.995 174.391 176.300 0.142 0.000 0.958 38 R CA -0.975 55.139 56.100 0.024 0.000 0.822 38 R CB -0.074 30.242 30.300 0.028 0.000 1.382 38 R HN 0.214 nan 8.270 nan 0.000 0.519 39 L N 0.908 122.227 121.223 0.160 0.000 2.360 39 L HA 0.543 4.883 4.340 0.000 0.000 0.271 39 L C -0.263 176.692 176.870 0.142 0.000 1.057 39 L CA -0.071 54.888 54.840 0.197 0.000 0.803 39 L CB 1.545 43.712 42.059 0.180 0.000 1.207 39 L HN 0.609 nan 8.230 nan 0.000 0.445 40 Q N 1.123 121.013 119.800 0.150 0.000 2.359 40 Q HA 0.754 5.094 4.340 0.000 0.000 0.274 40 Q C -1.203 174.893 176.000 0.161 0.000 1.074 40 Q CA -0.864 55.025 55.803 0.143 0.000 0.810 40 Q CB 2.262 31.097 28.738 0.161 0.000 1.342 40 Q HN 0.787 nan 8.270 nan 0.000 0.427 41 A N 2.328 125.233 122.820 0.140 0.000 2.346 41 A HA 0.603 4.923 4.320 0.000 0.000 0.252 41 A C -1.005 176.735 177.584 0.259 0.000 1.089 41 A CA 0.054 52.177 52.037 0.143 0.000 0.797 41 A CB 0.288 19.332 19.000 0.073 0.000 1.047 41 A HN 0.669 nan 8.150 nan 0.000 0.494 42 F N -0.074 119.913 119.950 0.062 0.000 3.692 42 F HA 0.217 4.744 4.527 0.000 0.000 0.410 42 F C -0.628 175.219 175.800 0.077 0.000 1.124 42 F CA -0.078 57.984 58.000 0.104 0.000 1.474 42 F CB 0.909 40.037 39.000 0.214 0.000 2.346 42 F HN 0.669 nan 8.300 nan 0.000 0.789 43 E N 3.180 123.390 120.200 0.017 0.000 2.042 43 E HA 0.500 4.850 4.350 0.000 0.000 0.260 43 E C 0.400 177.000 176.600 -0.000 0.000 0.975 43 E CA -0.371 56.050 56.400 0.036 0.000 0.799 43 E CB 1.187 30.880 29.700 -0.011 0.000 1.131 43 E HN 0.677 nan 8.360 nan 0.000 0.423 44 G N 1.424 110.309 108.800 0.142 0.000 3.039 44 G HA2 0.553 4.513 3.960 0.000 0.000 0.159 44 G HA3 0.553 4.513 3.960 0.000 0.000 0.159 44 G C -0.609 174.362 174.900 0.118 0.000 1.284 44 G CA -0.276 44.903 45.100 0.131 0.000 0.996 44 G HN 0.270 nan 8.290 nan 0.000 0.592 45 V N -0.289 119.704 119.914 0.132 0.000 2.789 45 V HA 0.390 4.510 4.120 0.000 0.000 0.311 45 V C -0.325 175.845 176.094 0.127 0.000 1.073 45 V CA -0.664 61.688 62.300 0.088 0.000 0.921 45 V CB 2.066 33.908 31.823 0.032 0.000 1.009 45 V HN 0.451 nan 8.190 nan 0.000 0.426 46 V N 5.787 125.767 119.914 0.111 0.000 2.397 46 V HA 0.178 4.298 4.120 0.000 0.000 0.262 46 V C 0.987 177.127 176.094 0.077 0.000 1.047 46 V CA 0.525 62.917 62.300 0.153 0.000 1.003 46 V CB 0.116 32.030 31.823 0.152 0.000 1.037 46 V HN 0.847 nan 8.190 nan 0.000 0.480 47 I N 2.229 122.831 120.570 0.053 0.000 3.565 47 I HA 0.625 4.795 4.170 0.000 0.000 0.287 47 I C 0.977 177.011 176.117 -0.138 0.000 1.193 47 I CA 0.168 61.429 61.300 -0.065 0.000 1.402 47 I CB 0.450 38.385 38.000 -0.107 0.000 1.284 47 I HN 0.463 nan 8.210 nan 0.000 0.454 48 A N 1.746 124.522 122.820 -0.074 0.000 2.331 48 A HA 0.741 5.061 4.320 0.000 0.000 0.320 48 A C -1.094 176.513 177.584 0.038 0.000 1.138 48 A CA -0.378 51.611 52.037 -0.080 0.000 0.790 48 A CB 1.390 20.346 19.000 -0.075 0.000 1.206 48 A HN 0.322 nan 8.150 nan 0.000 0.470 49 I N 2.201 122.785 120.570 0.025 0.000 2.412 49 I HA 0.438 4.608 4.170 0.000 0.000 0.296 49 I C 1.088 177.217 176.117 0.019 0.000 0.987 49 I CA -0.653 60.669 61.300 0.036 0.000 1.180 49 I CB 1.419 39.425 38.000 0.010 0.000 1.340 49 I HN 0.922 nan 8.210 nan 0.000 0.455 50 R N 4.254 124.755 120.500 0.001 0.000 1.339 50 R HA -0.109 4.231 4.340 0.000 0.000 0.081 50 R C -0.033 176.269 176.300 0.003 0.000 0.440 50 R CA 1.173 57.269 56.100 -0.007 0.000 1.983 50 R CB -0.465 29.786 30.300 -0.082 0.000 0.459 50 R HN 0.736 nan 8.270 nan 0.000 0.766 51 N N -0.103 118.594 118.700 -0.005 0.000 2.858 51 N HA -0.110 4.630 4.740 0.000 0.000 0.247 51 N C -1.155 174.383 175.510 0.047 0.000 1.092 51 N CA 0.503 53.562 53.050 0.015 0.000 0.675 51 N CB -0.477 38.014 38.487 0.007 0.000 0.959 51 N HN 0.344 nan 8.380 nan 0.000 0.558 52 R N -0.032 120.514 120.500 0.077 0.000 2.701 52 R HA 0.452 4.792 4.340 0.000 0.000 0.281 52 R C 1.362 177.736 176.300 0.124 0.000 1.367 52 R CA 0.238 56.410 56.100 0.120 0.000 1.510 52 R CB 0.005 30.402 30.300 0.163 0.000 1.306 52 R HN 0.452 nan 8.270 nan 0.000 0.682 53 G N 1.180 110.017 108.800 0.061 0.000 2.629 53 G HA2 -0.417 3.543 3.960 0.000 0.000 0.313 53 G HA3 -0.417 3.543 3.960 0.000 0.000 0.313 53 G C 0.834 175.682 174.900 -0.088 0.000 1.217 53 G CA 0.555 45.643 45.100 -0.020 0.000 0.994 53 G HN 0.421 nan 8.290 nan 0.000 0.549 54 L N 1.201 122.208 121.223 -0.360 0.000 2.395 54 L HA 0.231 4.571 4.340 0.000 0.000 0.218 54 L C 2.330 179.072 176.870 -0.213 0.000 1.130 54 L CA 2.244 56.788 54.840 -0.493 0.000 0.826 54 L CB -0.293 41.412 42.059 -0.589 0.000 0.941 54 L HN 0.625 nan 8.230 nan 0.000 0.451 55 H N -1.666 117.447 119.070 0.072 0.000 2.539 55 H HA 0.303 4.859 4.556 -0.000 0.000 0.269 55 H C 0.879 176.252 175.328 0.075 0.000 0.980 55 H CA 0.116 56.203 56.048 0.065 0.000 1.152 55 H CB -0.305 29.473 29.762 0.026 0.000 1.407 55 H HN 0.266 nan 8.280 nan 0.000 0.564 56 S N 1.049 116.857 115.700 0.179 0.000 2.559 56 S HA 0.320 4.790 4.470 0.000 0.000 0.282 56 S C 0.605 175.240 174.600 0.058 0.000 1.336 56 S CA 0.249 58.509 58.200 0.101 0.000 1.037 56 S CB 0.667 63.908 63.200 0.067 0.000 0.853 56 S HN 0.591 nan 8.310 nan 0.000 0.523 57 A N 1.902 124.740 122.820 0.030 0.000 2.530 57 A HA 0.558 4.878 4.320 0.000 0.000 0.297 57 A C -0.639 176.959 177.584 0.024 0.000 1.059 57 A CA -0.986 51.048 52.037 -0.005 0.000 0.782 57 A CB 0.442 19.417 19.000 -0.041 0.000 1.301 57 A HN 0.720 nan 8.150 nan 0.000 0.394 58 F N 0.574 120.494 119.950 -0.050 0.000 2.408 58 F HA 0.906 5.433 4.527 -0.000 0.000 0.325 58 F C 0.225 176.080 175.800 0.092 0.000 1.082 58 F CA -0.569 57.431 58.000 -0.000 0.000 1.032 58 F CB 1.199 40.194 39.000 -0.009 0.000 1.259 58 F HN 0.340 nan 8.300 nan 0.000 0.503 59 T N 1.431 116.113 114.554 0.213 0.000 2.829 59 T HA 0.594 4.944 4.350 0.000 0.000 0.280 59 T C -0.982 173.875 174.700 0.260 0.000 0.999 59 T CA -0.653 61.511 62.100 0.107 0.000 0.983 59 T CB 1.756 70.650 68.868 0.043 0.000 0.968 59 T HN 0.561 nan 8.240 nan 0.000 0.446 60 V N 3.429 123.489 119.914 0.243 0.000 2.385 60 V HA 0.417 4.537 4.120 0.000 0.000 0.277 60 V C 0.102 176.401 176.094 0.342 0.000 1.012 60 V CA -0.876 61.651 62.300 0.379 0.000 0.832 60 V CB 1.091 33.294 31.823 0.634 0.000 1.028 60 V HN 0.743 nan 8.190 nan 0.000 0.436 61 R N 3.796 124.422 120.500 0.210 0.000 2.254 61 R HA 0.442 4.782 4.340 0.000 0.000 0.318 61 R C 0.621 176.983 176.300 0.104 0.000 1.031 61 R CA -0.289 55.896 56.100 0.142 0.000 0.905 61 R CB 1.114 31.452 30.300 0.064 0.000 1.050 61 R HN 0.687 nan 8.270 nan 0.000 0.456 62 K N 4.021 124.454 120.400 0.056 0.000 2.273 62 K HA 0.188 4.508 4.320 0.000 0.000 0.206 62 K C -0.209 176.360 176.600 -0.053 0.000 1.072 62 K CA 0.045 56.304 56.287 -0.046 0.000 0.953 62 K CB 0.475 32.832 32.500 -0.238 0.000 1.043 62 K HN 0.598 nan 8.250 nan 0.000 0.477 63 I N 2.099 122.644 120.570 -0.041 0.000 7.386 63 I HA -0.206 3.964 4.170 0.000 0.000 0.126 63 I C -1.037 175.045 176.117 -0.058 0.000 1.839 63 I CA 0.369 61.647 61.300 -0.037 0.000 2.038 63 I CB -1.633 36.350 38.000 -0.028 0.000 3.643 63 I HN 0.279 nan 8.210 nan 0.000 0.169 64 S N 4.709 120.374 115.700 -0.058 0.000 2.548 64 S HA 0.717 5.187 4.470 0.000 0.000 0.286 64 S C 0.828 175.404 174.600 -0.040 0.000 1.098 64 S CA 0.337 58.497 58.200 -0.066 0.000 0.930 64 S CB 2.061 65.198 63.200 -0.104 0.000 1.070 64 S HN 0.753 nan 8.310 nan 0.000 0.480 65 N N 1.371 120.049 118.700 -0.035 0.000 3.268 65 N HA -0.304 4.436 4.740 0.000 0.000 0.220 65 N C 0.950 176.450 175.510 -0.016 0.000 0.158 65 N CA 1.780 54.817 53.050 -0.023 0.000 3.693 65 N CB -1.544 36.932 38.487 -0.018 0.000 1.061 65 N HN 0.682 nan 8.380 nan 0.000 0.266 66 G N -0.150 108.641 108.800 -0.014 0.000 2.485 66 G HA2 0.214 4.174 3.960 0.000 0.000 0.192 66 G HA3 0.214 4.174 3.960 0.000 0.000 0.192 66 G C -0.028 174.867 174.900 -0.008 0.000 1.368 66 G CA 0.130 45.225 45.100 -0.009 0.000 0.685 66 G HN 0.225 nan 8.290 nan 0.000 0.608 67 E N 0.123 120.319 120.200 -0.007 0.000 2.316 67 E HA 0.550 4.900 4.350 0.000 0.000 0.258 67 E C 0.069 176.665 176.600 -0.006 0.000 0.952 67 E CA -0.557 55.840 56.400 -0.004 0.000 0.818 67 E CB 1.834 31.534 29.700 0.001 0.000 1.260 67 E HN 0.213 nan 8.360 nan 0.000 0.416 68 G N -0.455 108.344 108.800 -0.002 0.000 2.651 68 G HA2 0.421 4.381 3.960 0.000 0.000 0.260 68 G HA3 0.421 4.381 3.960 0.000 0.000 0.260 68 G C -0.846 174.063 174.900 0.014 0.000 1.216 68 G CA -0.264 44.835 45.100 -0.001 0.000 0.913 68 G HN 0.199 nan 8.290 nan 0.000 0.535 69 V N 0.525 120.457 119.914 0.030 0.000 2.555 69 V HA 0.239 4.359 4.120 0.000 0.000 0.283 69 V C -0.321 175.849 176.094 0.128 0.000 1.020 69 V CA -0.785 61.557 62.300 0.069 0.000 0.883 69 V CB 1.216 33.086 31.823 0.079 0.000 1.030 69 V HN 0.834 nan 8.190 nan 0.000 0.448 70 E N 2.937 123.189 120.200 0.087 0.000 2.366 70 E HA 0.548 4.898 4.350 0.000 0.000 0.266 70 E C 0.003 176.621 176.600 0.031 0.000 1.051 70 E CA -0.349 56.099 56.400 0.080 0.000 0.884 70 E CB 1.290 31.017 29.700 0.045 0.000 1.006 70 E HN 0.539 nan 8.360 nan 0.000 0.417 71 R N 2.367 122.831 120.500 -0.060 0.000 2.631 71 R HA 0.176 4.516 4.340 0.000 0.000 0.289 71 R C -1.412 174.517 176.300 -0.619 0.000 1.303 71 R CA -0.514 55.345 56.100 -0.402 0.000 0.989 71 R CB 0.811 30.679 30.300 -0.721 0.000 1.208 71 R HN 0.392 nan 8.270 nan 0.000 0.461 72 V N 2.138 121.770 119.914 -0.471 0.000 2.415 72 V HA 0.441 4.561 4.120 0.000 0.000 0.267 72 V C -0.296 175.425 176.094 -0.621 0.000 1.042 72 V CA -0.287 61.758 62.300 -0.426 0.000 1.000 72 V CB -0.149 31.541 31.823 -0.222 0.000 1.015 72 V HN 0.398 nan 8.190 nan 0.000 0.478 73 F N 3.223 122.790 119.950 -0.639 0.000 2.396 73 F HA 0.441 4.968 4.527 -0.000 0.000 0.343 73 F C 1.000 176.483 175.800 -0.528 0.000 1.104 73 F CA -0.359 57.233 58.000 -0.681 0.000 1.161 73 F CB 1.142 39.497 39.000 -1.075 0.000 1.146 73 F HN 0.458 nan 8.300 nan 0.000 0.522 74 Q N 2.127 121.859 119.800 -0.113 0.000 2.348 74 Q HA 0.014 4.354 4.340 0.000 0.000 0.251 74 Q C 1.285 177.270 176.000 -0.025 0.000 1.113 74 Q CA 0.148 55.917 55.803 -0.057 0.000 0.902 74 Q CB 0.998 29.725 28.738 -0.018 0.000 1.333 74 Q HN 0.824 nan 8.270 nan 0.000 0.457 75 T N 1.975 116.510 114.554 -0.031 0.000 2.849 75 T HA -0.155 4.195 4.350 0.000 0.000 0.270 75 T C 0.802 175.370 174.700 -0.221 0.000 1.066 75 T CA 1.396 63.482 62.100 -0.024 0.000 1.130 75 T CB 0.106 68.912 68.868 -0.103 0.000 0.864 75 T HN 0.515 nan 8.240 nan 0.000 0.481 76 H N 0.154 119.235 119.070 0.017 0.000 2.652 76 H HA 0.388 4.944 4.556 0.000 0.000 0.274 76 H C 1.085 176.394 175.328 -0.031 0.000 1.021 76 H CA -0.125 55.914 56.048 -0.016 0.000 1.187 76 H CB 0.135 29.871 29.762 -0.043 0.000 1.505 76 H HN 0.281 nan 8.280 nan 0.000 0.530 77 S N 2.652 118.381 115.700 0.047 0.000 2.566 77 S HA 0.014 4.484 4.470 0.000 0.000 0.280 77 S C -0.926 173.632 174.600 -0.070 0.000 1.343 77 S CA -0.959 57.240 58.200 -0.002 0.000 1.036 77 S CB 1.184 64.377 63.200 -0.012 0.000 0.866 77 S HN 0.174 nan 8.310 nan 0.000 0.526 78 P HA 0.030 nan 4.420 nan 0.000 0.226 78 P C 1.405 178.352 177.300 -0.588 0.000 1.161 78 P CA 0.822 63.766 63.100 -0.259 0.000 0.804 78 P CB -0.331 31.285 31.700 -0.140 0.000 0.829 79 V N -2.270 117.397 119.914 -0.411 0.000 3.444 79 V HA -0.026 4.094 4.120 0.000 0.000 0.271 79 V C 1.873 177.723 176.094 -0.407 0.000 1.188 79 V CA 0.896 62.914 62.300 -0.471 0.000 1.168 79 V CB -1.376 30.407 31.823 -0.066 0.000 0.810 79 V HN -0.128 nan 8.190 nan 0.000 0.500 80 V N 0.087 119.806 119.914 -0.325 0.000 2.878 80 V HA 0.042 4.162 4.120 0.000 0.000 0.250 80 V C 1.500 177.429 176.094 -0.274 0.000 1.075 80 V CA 1.262 63.426 62.300 -0.227 0.000 1.096 80 V CB -0.788 30.965 31.823 -0.117 0.000 0.724 80 V HN 0.766 nan 8.190 nan 0.000 0.467 81 D N 0.149 120.328 120.400 -0.367 0.000 4.134 81 D HA -0.244 4.396 4.640 0.000 0.000 0.141 81 D C 0.783 176.991 176.300 -0.153 0.000 0.779 81 D CA 1.866 55.681 54.000 -0.308 0.000 1.126 81 D CB -1.093 39.503 40.800 -0.341 0.000 0.523 81 D HN 0.446 nan 8.370 nan 0.000 0.513 82 S N -0.467 115.167 115.700 -0.111 0.000 2.686 82 S HA 0.646 5.116 4.470 0.000 0.000 0.270 82 S C 0.017 174.551 174.600 -0.109 0.000 1.194 82 S CA -0.134 58.017 58.200 -0.081 0.000 0.990 82 S CB 1.570 64.742 63.200 -0.047 0.000 1.029 82 S HN 0.617 nan 8.310 nan 0.000 0.560 83 I N 1.304 121.803 120.570 -0.118 0.000 2.693 83 I HA 0.142 4.312 4.170 0.000 0.000 0.271 83 I C -0.725 175.264 176.117 -0.214 0.000 1.408 83 I CA 0.104 61.297 61.300 -0.179 0.000 1.179 83 I CB 0.496 38.379 38.000 -0.195 0.000 1.497 83 I HN 0.636 nan 8.210 nan 0.000 0.434 84 S N 4.866 120.450 115.700 -0.193 0.000 2.414 84 S HA 0.664 5.134 4.470 0.000 0.000 0.267 84 S C -0.299 174.148 174.600 -0.256 0.000 1.165 84 S CA -0.351 57.738 58.200 -0.184 0.000 1.028 84 S CB 1.901 65.031 63.200 -0.116 0.000 1.154 84 S HN 0.706 nan 8.310 nan 0.000 0.472 85 V N 1.565 121.364 119.914 -0.192 0.000 2.925 85 V HA 0.305 4.425 4.120 0.000 0.000 0.252 85 V C -0.182 175.838 176.094 -0.122 0.000 0.913 85 V CA -0.485 61.695 62.300 -0.200 0.000 0.933 85 V CB 0.918 32.599 31.823 -0.237 0.000 1.039 85 V HN 0.625 nan 8.190 nan 0.000 0.507 86 K N 2.833 123.176 120.400 -0.096 0.000 1.987 86 K HA 0.036 4.356 4.320 0.000 0.000 0.216 86 K C 1.198 177.765 176.600 -0.054 0.000 1.051 86 K CA 1.912 58.161 56.287 -0.063 0.000 0.942 86 K CB -0.088 32.384 32.500 -0.047 0.000 0.722 86 K HN 0.722 nan 8.250 nan 0.000 0.444 87 R N -0.389 120.080 120.500 -0.052 0.000 2.939 87 R HA 0.427 4.767 4.340 0.000 0.000 0.254 87 R C -0.900 175.374 176.300 -0.043 0.000 1.123 87 R CA -0.767 55.309 56.100 -0.040 0.000 1.020 87 R CB 1.307 31.590 30.300 -0.027 0.000 1.206 87 R HN -0.030 nan 8.270 nan 0.000 0.491 88 R N -0.367 120.114 120.500 -0.031 0.000 2.562 88 R HA 0.413 4.753 4.340 0.000 0.000 0.298 88 R C -0.643 175.649 176.300 -0.013 0.000 0.961 88 R CA -0.736 55.348 56.100 -0.027 0.000 0.881 88 R CB 2.169 32.454 30.300 -0.025 0.000 1.159 88 R HN 0.748 nan 8.270 nan 0.000 0.450 89 G N 0.309 109.105 108.800 -0.006 0.000 2.420 89 G HA2 0.560 4.520 3.960 0.000 0.000 0.331 89 G HA3 0.560 4.520 3.960 0.000 0.000 0.331 89 G C -0.990 173.919 174.900 0.014 0.000 1.168 89 G CA -0.548 44.556 45.100 0.006 0.000 0.936 89 G HN 0.586 nan 8.290 nan 0.000 0.479 90 A N 1.986 124.819 122.820 0.021 0.000 2.786 90 A HA 0.540 4.860 4.320 0.000 0.000 0.346 90 A C 0.758 178.367 177.584 0.041 0.000 1.265 90 A CA -0.500 51.552 52.037 0.025 0.000 0.858 90 A CB 0.502 19.514 19.000 0.019 0.000 1.118 90 A HN 0.622 nan 8.150 nan 0.000 0.482 91 V N 1.528 121.473 119.914 0.052 0.000 2.575 91 V HA 0.128 4.248 4.120 0.000 0.000 0.242 91 V C 1.344 177.480 176.094 0.069 0.000 1.045 91 V CA 0.776 63.127 62.300 0.085 0.000 1.065 91 V CB -0.870 31.016 31.823 0.105 0.000 0.717 91 V HN 1.011 nan 8.190 nan 0.000 0.467 92 R N 1.251 121.780 120.500 0.047 0.000 2.992 92 R HA -0.238 4.102 4.340 0.000 0.000 0.263 92 R C -0.523 175.795 176.300 0.031 0.000 0.902 92 R CA 0.902 57.020 56.100 0.030 0.000 0.667 92 R CB -1.000 29.310 30.300 0.016 0.000 1.504 92 R HN 0.565 nan 8.270 nan 0.000 0.489 93 K N 0.906 121.333 120.400 0.046 0.000 2.712 93 K HA 0.415 4.735 4.320 0.000 0.000 0.274 93 K C 0.075 176.709 176.600 0.057 0.000 1.025 93 K CA 0.084 56.400 56.287 0.049 0.000 0.904 93 K CB 0.553 33.093 32.500 0.068 0.000 1.392 93 K HN 0.167 nan 8.250 nan 0.000 0.392 94 A N 2.887 125.737 122.820 0.050 0.000 1.827 94 A HA 0.010 4.330 4.320 0.000 0.000 0.215 94 A C -0.001 177.600 177.584 0.028 0.000 1.212 94 A CA 1.276 53.338 52.037 0.042 0.000 0.624 94 A CB -0.443 18.587 19.000 0.050 0.000 0.853 94 A HN 0.511 nan 8.150 nan 0.000 0.450 95 K N -0.339 120.080 120.400 0.031 0.000 2.130 95 K HA 0.492 4.812 4.320 0.000 0.000 0.268 95 K C -1.339 175.232 176.600 -0.049 0.000 0.983 95 K CA -0.586 55.644 56.287 -0.096 0.000 0.893 95 K CB 1.504 33.936 32.500 -0.114 0.000 1.066 95 K HN 0.161 nan 8.250 nan 0.000 0.450 96 L N 3.411 124.520 121.223 -0.189 0.000 3.029 96 L HA 0.215 4.555 4.340 0.000 0.000 0.231 96 L C 0.603 177.352 176.870 -0.201 0.000 1.327 96 L CA 0.194 54.974 54.840 -0.099 0.000 1.166 96 L CB -0.879 41.087 42.059 -0.155 0.000 1.532 96 L HN 0.613 nan 8.230 nan 0.000 0.473 97 Y N -1.492 118.856 120.300 0.080 0.000 2.516 97 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 97 Y C 1.903 177.825 175.900 0.036 0.000 1.131 97 Y CA 0.514 58.639 58.100 0.041 0.000 1.281 97 Y CB -0.197 38.305 38.460 0.070 0.000 1.013 97 Y HN 0.531 nan 8.280 nan 0.000 0.554 98 Y N -2.180 118.207 120.300 0.146 0.000 2.616 98 Y HA 0.049 4.599 4.550 -0.000 0.000 0.296 98 Y C 1.240 177.180 175.900 0.068 0.000 1.154 98 Y CA 0.412 58.568 58.100 0.094 0.000 1.325 98 Y CB -0.954 37.547 38.460 0.068 0.000 1.007 98 Y HN 0.079 nan 8.280 nan 0.000 0.542 99 L N 0.345 121.293 121.223 -0.459 0.000 2.509 99 L HA 0.124 4.464 4.340 0.000 0.000 0.222 99 L C 1.794 178.594 176.870 -0.116 0.000 1.123 99 L CA 0.261 54.889 54.840 -0.354 0.000 0.856 99 L CB -0.203 41.594 42.059 -0.437 0.000 0.985 99 L HN 0.157 nan 8.230 nan 0.000 0.456 100 R N 1.095 121.570 120.500 -0.042 0.000 2.346 100 R HA -0.039 4.301 4.340 0.000 0.000 0.199 100 R C -0.534 175.775 176.300 0.015 0.000 1.015 100 R CA 0.480 56.585 56.100 0.008 0.000 1.058 100 R CB -0.198 30.134 30.300 0.053 0.000 0.921 100 R HN 0.325 nan 8.270 nan 0.000 0.475 101 E N -0.163 120.045 120.200 0.014 0.000 2.768 101 E HA 0.282 4.632 4.350 0.000 0.000 0.290 101 E C -0.230 176.385 176.600 0.025 0.000 1.100 101 E CA -0.383 56.031 56.400 0.024 0.000 0.768 101 E CB 0.915 30.637 29.700 0.038 0.000 1.501 101 E HN -0.148 nan 8.360 nan 0.000 0.384 102 R N 0.295 120.802 120.500 0.012 0.000 4.999 102 R HA 0.507 4.847 4.340 0.000 0.000 0.115 102 R C -0.447 175.860 176.300 0.012 0.000 1.404 102 R CA 0.687 56.797 56.100 0.016 0.000 0.925 102 R CB -0.263 30.038 30.300 0.001 0.000 1.282 102 R HN 0.461 nan 8.270 nan 0.000 0.405 103 T N -0.015 114.541 114.554 0.003 0.000 0.541 103 T HA -0.071 4.279 4.350 0.000 0.000 0.774 103 T C 0.348 175.051 174.700 0.004 0.000 0.992 103 T CA 0.150 62.251 62.100 0.003 0.000 4.077 103 T CB -0.731 68.140 68.868 0.005 0.000 2.303 103 T HN 0.655 nan 8.240 nan 0.000 0.398 104 G N 0.908 109.709 108.800 0.002 0.000 2.460 104 G HA2 0.259 4.219 3.960 0.000 0.000 0.230 104 G HA3 0.259 4.219 3.960 0.000 0.000 0.230 104 G C 0.771 175.676 174.900 0.009 0.000 1.248 104 G CA 0.544 45.646 45.100 0.003 0.000 0.863 104 G HN 1.177 nan 8.290 nan 0.000 0.549 105 K N -0.661 119.745 120.400 0.011 0.000 3.529 105 K HA -0.267 4.053 4.320 0.000 0.000 0.313 105 K C 1.368 177.982 176.600 0.023 0.000 1.316 105 K CA 1.984 58.280 56.287 0.015 0.000 0.988 105 K CB -1.954 30.554 32.500 0.012 0.000 1.252 105 K HN 1.132 nan 8.250 nan 0.000 0.438 106 A N -0.827 122.008 122.820 0.025 0.000 2.009 106 A HA 0.580 4.900 4.320 0.000 0.000 0.197 106 A C 2.054 179.666 177.584 0.046 0.000 1.471 106 A CA 1.035 53.094 52.037 0.037 0.000 0.973 106 A CB -0.053 18.967 19.000 0.034 0.000 1.020 106 A HN 0.296 nan 8.150 nan 0.000 0.476 107 A N 0.615 123.450 122.820 0.024 0.000 1.823 107 A HA 0.130 4.450 4.320 0.000 0.000 0.214 107 A C 1.147 178.745 177.584 0.024 0.000 1.225 107 A CA 0.615 52.657 52.037 0.008 0.000 0.604 107 A CB -0.630 18.360 19.000 -0.017 0.000 0.878 107 A HN 0.429 nan 8.150 nan 0.000 0.450 108 R N 0.203 120.712 120.500 0.016 0.000 3.599 108 R HA -0.185 4.155 4.340 0.000 0.000 0.144 108 R C 0.444 176.768 176.300 0.040 0.000 0.500 108 R CA 0.320 56.433 56.100 0.022 0.000 0.719 108 R CB -0.996 29.317 30.300 0.021 0.000 1.491 108 R HN 0.641 nan 8.270 nan 0.000 0.404 109 I N 1.320 121.912 120.570 0.037 0.000 2.209 109 I HA -0.160 4.010 4.170 0.000 0.000 0.220 109 I C 1.045 177.190 176.117 0.048 0.000 1.056 109 I CA 1.201 62.538 61.300 0.060 0.000 1.354 109 I CB -0.138 37.892 38.000 0.049 0.000 1.145 109 I HN 0.484 nan 8.210 nan 0.000 0.396 110 K N -0.499 119.920 120.400 0.032 0.000 2.644 110 K HA 0.323 4.643 4.320 0.000 0.000 0.284 110 K C -1.528 175.080 176.600 0.013 0.000 1.023 110 K CA -0.699 55.601 56.287 0.023 0.000 0.809 110 K CB 1.539 34.054 32.500 0.025 0.000 1.504 110 K HN 0.029 nan 8.250 nan 0.000 0.365 111 E N 1.420 121.625 120.200 0.009 0.000 2.437 111 E HA 0.276 4.626 4.350 0.000 0.000 0.238 111 E C -0.064 176.538 176.600 0.002 0.000 0.969 111 E CA -0.355 56.046 56.400 0.002 0.000 0.759 111 E CB 1.536 31.236 29.700 -0.000 0.000 1.283 111 E HN 0.408 nan 8.360 nan 0.000 0.416 112 R N 2.629 123.130 120.500 0.002 0.000 2.277 112 R HA 0.096 4.436 4.340 0.000 0.000 0.199 112 R C -0.000 176.299 176.300 -0.001 0.000 1.020 112 R CA 0.856 56.958 56.100 0.002 0.000 0.911 112 R CB -0.174 30.127 30.300 0.002 0.000 0.725 112 R HN 0.612 nan 8.270 nan 0.000 0.483 113 L N 0.621 121.841 121.223 -0.004 0.000 1.216 113 L HA -0.211 4.129 4.340 0.000 0.000 0.393 113 L C -1.718 175.150 176.870 -0.003 0.000 1.003 113 L CA 0.028 54.864 54.840 -0.005 0.000 1.226 113 L CB -0.045 42.011 42.059 -0.006 0.000 0.676 113 L HN 0.726 nan 8.230 nan 0.000 0.362 114 N N 0.000 118.698 118.700 -0.004 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 -0.002 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667