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 3df2_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 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 N N 3.260 121.967 118.700 0.010 0.000 2.022 2 N HA -0.013 4.727 4.740 -0.000 0.000 0.194 2 N C 1.680 177.193 175.510 0.005 0.000 1.057 2 N CA 1.967 55.021 53.050 0.006 0.000 0.849 2 N CB -0.332 38.158 38.487 0.006 0.000 1.044 2 N HN 0.374 nan 8.380 nan 0.000 0.424 3 I N 0.749 121.322 120.570 0.006 0.000 2.226 3 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 3 I C 0.828 176.948 176.117 0.005 0.000 1.100 3 I CA 0.812 62.114 61.300 0.005 0.000 1.374 3 I CB -0.550 37.453 38.000 0.006 0.000 1.057 3 I HN 0.189 nan 8.210 nan 0.000 0.413 4 I N 0.699 121.275 120.570 0.010 0.000 3.233 4 I HA -0.059 4.111 4.170 -0.000 0.000 0.231 4 I C 1.848 177.968 176.117 0.005 0.000 1.255 4 I CA -0.195 61.113 61.300 0.013 0.000 0.809 4 I CB -0.089 37.928 38.000 0.027 0.000 1.688 4 I HN 0.163 nan 8.210 nan 0.000 0.910 5 K N 0.070 120.472 120.400 0.002 0.000 3.507 5 K HA -0.273 4.047 4.320 -0.000 0.000 0.287 5 K C 1.516 178.101 176.600 -0.026 0.000 0.922 5 K CA 1.803 58.082 56.287 -0.014 0.000 1.216 5 K CB -0.994 31.503 32.500 -0.005 0.000 1.428 5 K HN 0.725 nan 8.250 nan 0.000 0.453 6 Q N 0.786 120.576 119.800 -0.017 0.000 2.033 6 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 6 Q C 2.101 178.085 176.000 -0.027 0.000 0.970 6 Q CA 1.535 57.325 55.803 -0.021 0.000 0.828 6 Q CB -0.041 28.690 28.738 -0.013 0.000 0.895 6 Q HN 0.411 nan 8.270 nan 0.000 0.440 7 L N 1.187 122.399 121.223 -0.018 0.000 2.362 7 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 7 L C 2.078 178.928 176.870 -0.033 0.000 1.134 7 L CA 1.165 55.994 54.840 -0.018 0.000 0.807 7 L CB -0.356 41.701 42.059 -0.002 0.000 0.927 7 L HN 0.141 nan 8.230 nan 0.000 0.447 8 E N -0.111 120.061 120.200 -0.047 0.000 2.140 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 8 E C 2.072 178.604 176.600 -0.114 0.000 0.973 8 E CA 0.839 57.185 56.400 -0.089 0.000 0.829 8 E CB 0.033 29.669 29.700 -0.106 0.000 0.781 8 E HN 0.711 nan 8.360 nan 0.000 0.466 9 Q N 1.315 121.062 119.800 -0.088 0.000 2.137 9 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 9 Q C 1.329 177.274 176.000 -0.093 0.000 0.960 9 Q CA 1.191 56.936 55.803 -0.096 0.000 0.847 9 Q CB -0.465 28.233 28.738 -0.066 0.000 0.915 9 Q HN 0.206 nan 8.270 nan 0.000 0.448 10 E N 0.590 120.749 120.200 -0.067 0.000 2.301 10 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 10 E C 0.527 177.093 176.600 -0.058 0.000 1.171 10 E CA -0.034 56.333 56.400 -0.055 0.000 1.142 10 E CB 0.266 29.945 29.700 -0.035 0.000 1.218 10 E HN 0.423 nan 8.360 nan 0.000 0.448 11 Q N 0.615 120.363 119.800 -0.085 0.000 1.956 11 Q HA 0.259 4.599 4.340 -0.000 0.000 0.217 11 Q C -1.098 174.822 176.000 -0.134 0.000 0.835 11 Q CA -0.108 55.648 55.803 -0.078 0.000 0.974 11 Q CB 0.583 29.291 28.738 -0.051 0.000 1.258 11 Q HN 0.318 nan 8.270 nan 0.000 0.406 12 M N 1.791 121.266 119.600 -0.208 0.000 2.535 12 M HA 0.421 4.901 4.480 -0.000 0.000 0.314 12 M C -0.999 175.132 176.300 -0.281 0.000 1.153 12 M CA -0.707 54.346 55.300 -0.413 0.000 0.924 12 M CB 1.997 34.224 32.600 -0.623 0.000 1.710 12 M HN -0.059 nan 8.290 nan 0.000 0.451 13 K N 2.685 122.945 120.400 -0.234 0.000 2.267 13 K HA 0.250 4.570 4.320 -0.000 0.000 0.282 13 K C -0.504 176.066 176.600 -0.051 0.000 1.078 13 K CA -0.353 55.893 56.287 -0.068 0.000 0.903 13 K CB 0.717 33.231 32.500 0.024 0.000 1.111 13 K HN 0.730 nan 8.250 nan 0.000 0.475 14 Q N 1.937 121.702 119.800 -0.058 0.000 2.282 14 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 14 Q C -0.112 175.874 176.000 -0.023 0.000 0.915 14 Q CA 0.512 56.291 55.803 -0.040 0.000 0.949 14 Q CB -0.001 28.709 28.738 -0.046 0.000 1.035 14 Q HN 0.794 nan 8.270 nan 0.000 0.484 15 D N -1.074 119.314 120.400 -0.020 0.000 2.354 15 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 15 D C 0.659 176.939 176.300 -0.035 0.000 1.015 15 D CA -0.151 53.834 54.000 -0.025 0.000 0.867 15 D CB 0.071 40.854 40.800 -0.028 0.000 0.933 15 D HN 0.040 nan 8.370 nan 0.000 0.520 16 V N -0.236 119.661 119.914 -0.029 0.000 2.475 16 V HA 0.225 4.345 4.120 -0.000 0.000 0.292 16 V C -1.571 174.460 176.094 -0.104 0.000 1.003 16 V CA -1.410 60.844 62.300 -0.076 0.000 1.120 16 V CB -0.574 31.213 31.823 -0.060 0.000 0.937 16 V HN 0.086 nan 8.190 nan 0.000 0.476 17 P HA 0.233 nan 4.420 nan 0.000 0.279 17 P C 0.271 177.507 177.300 -0.107 0.000 1.282 17 P CA -0.343 62.707 63.100 -0.085 0.000 0.788 17 P CB 0.843 32.515 31.700 -0.046 0.000 1.139 18 S N -0.964 114.725 115.700 -0.019 0.000 2.569 18 S HA 0.201 4.671 4.470 -0.000 0.000 0.274 18 S C -0.314 174.393 174.600 0.179 0.000 1.353 18 S CA -0.035 58.188 58.200 0.038 0.000 1.023 18 S CB -0.606 62.623 63.200 0.049 0.000 0.876 18 S HN 0.388 nan 8.310 nan 0.000 0.540 19 F N 0.902 120.807 119.950 -0.075 0.000 3.012 19 F HA 0.752 5.279 4.527 0.000 0.000 0.346 19 F C -0.166 175.586 175.800 -0.081 0.000 1.239 19 F CA -1.458 56.473 58.000 -0.116 0.000 1.028 19 F CB 1.578 40.475 39.000 -0.172 0.000 1.497 19 F HN 0.617 nan 8.300 nan 0.000 0.521 20 R N 0.819 121.289 120.500 -0.051 0.000 5.680 20 R HA 0.080 4.420 4.340 -0.000 0.000 0.244 20 R C -2.856 173.329 176.300 -0.192 0.000 0.922 20 R CA -0.679 55.371 56.100 -0.083 0.000 1.444 20 R CB 0.467 30.734 30.300 -0.054 0.000 1.198 20 R HN 0.105 nan 8.270 nan 0.000 0.733 21 P HA 0.105 nan 4.420 nan 0.000 0.259 21 P C 0.239 177.482 177.300 -0.095 0.000 1.307 21 P CA 1.139 64.173 63.100 -0.110 0.000 0.768 21 P CB 0.216 31.887 31.700 -0.048 0.000 1.199 22 G N -1.198 107.536 108.800 -0.111 0.000 2.663 22 G HA2 0.036 3.996 3.960 -0.000 0.000 0.200 22 G HA3 0.036 3.996 3.960 -0.000 0.000 0.200 22 G C 0.120 174.959 174.900 -0.101 0.000 1.114 22 G CA -0.111 44.943 45.100 -0.077 0.000 0.861 22 G HN 0.147 nan 8.290 nan 0.000 0.702 23 D N 0.674 120.983 120.400 -0.152 0.000 2.335 23 D HA 0.230 4.870 4.640 -0.000 0.000 0.236 23 D C 1.304 177.513 176.300 -0.152 0.000 1.297 23 D CA 0.537 54.446 54.000 -0.153 0.000 0.906 23 D CB 0.812 41.485 40.800 -0.211 0.000 1.164 23 D HN 0.012 nan 8.370 nan 0.000 0.469 24 T N -1.106 113.386 114.554 -0.104 0.000 3.044 24 T HA 0.193 4.543 4.350 -0.000 0.000 0.237 24 T C 0.542 175.209 174.700 -0.054 0.000 1.001 24 T CA 0.707 62.769 62.100 -0.063 0.000 1.160 24 T CB -0.145 68.708 68.868 -0.025 0.000 0.889 24 T HN 0.615 nan 8.240 nan 0.000 0.442 25 V N 0.664 120.555 119.914 -0.038 0.000 3.739 25 V HA -0.207 3.913 4.120 -0.000 0.000 0.533 25 V C -0.682 175.452 176.094 0.065 0.000 0.682 25 V CA 0.015 62.324 62.300 0.015 0.000 2.094 25 V CB -0.254 31.564 31.823 -0.007 0.000 2.496 25 V HN 0.687 nan 8.190 nan 0.000 0.518 26 E N 2.096 122.344 120.200 0.080 0.000 2.761 26 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 26 E C -0.612 176.028 176.600 0.067 0.000 1.097 26 E CA -0.643 55.813 56.400 0.093 0.000 0.773 26 E CB 1.616 31.351 29.700 0.058 0.000 1.453 26 E HN 1.007 nan 8.360 nan 0.000 0.388 27 V N 3.821 123.773 119.914 0.064 0.000 2.655 27 V HA 0.102 4.222 4.120 -0.000 0.000 0.300 27 V C 0.137 176.186 176.094 -0.074 0.000 1.044 27 V CA 0.347 62.569 62.300 -0.130 0.000 1.095 27 V CB 0.898 32.332 31.823 -0.650 0.000 0.952 27 V HN 0.504 nan 8.190 nan 0.000 0.485 28 K N 4.337 124.656 120.400 -0.136 0.000 2.507 28 K HA 0.604 4.924 4.320 -0.000 0.000 0.253 28 K C -0.861 175.626 176.600 -0.189 0.000 0.969 28 K CA -0.503 55.728 56.287 -0.093 0.000 0.908 28 K CB 1.956 34.410 32.500 -0.077 0.000 1.127 28 K HN 0.592 nan 8.250 nan 0.000 0.437 29 V N -1.186 118.662 119.914 -0.110 0.000 2.815 29 V HA 0.570 4.690 4.120 -0.000 0.000 0.314 29 V C -0.274 175.820 176.094 -0.000 0.000 1.064 29 V CA -1.080 61.134 62.300 -0.144 0.000 0.952 29 V CB 1.210 33.016 31.823 -0.029 0.000 1.020 29 V HN 0.586 nan 8.190 nan 0.000 0.439 30 W N 1.627 122.946 121.300 0.032 0.000 2.137 30 W HA 0.470 5.130 4.660 -0.000 0.000 0.344 30 W C 1.152 177.699 176.519 0.046 0.000 1.286 30 W CA 0.130 57.495 57.345 0.034 0.000 1.240 30 W CB 1.399 30.872 29.460 0.022 0.000 1.141 30 W HN 0.578 nan 8.180 nan 0.000 0.579 31 V N 2.677 122.762 119.914 0.285 0.000 3.359 31 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 31 V C 1.405 177.571 176.094 0.120 0.000 1.247 31 V CA 1.274 63.678 62.300 0.174 0.000 1.145 31 V CB -0.009 31.897 31.823 0.139 0.000 0.906 31 V HN 0.542 nan 8.190 nan 0.000 0.464 32 V N -0.298 119.671 119.914 0.092 0.000 0.497 32 V HA -0.404 3.716 4.120 -0.000 0.000 0.072 32 V C 1.134 177.242 176.094 0.024 0.000 2.746 32 V CA 2.617 64.933 62.300 0.025 0.000 3.772 32 V CB -1.298 30.536 31.823 0.018 0.000 1.136 32 V HN 0.927 nan 8.190 nan 0.000 1.139 33 E N -1.154 119.072 120.200 0.044 0.000 3.500 33 E HA -0.300 4.050 4.350 -0.000 0.000 0.337 33 E C 1.126 177.739 176.600 0.020 0.000 1.533 33 E CA 2.759 59.179 56.400 0.035 0.000 1.949 33 E CB -1.589 28.130 29.700 0.033 0.000 1.853 33 E HN 0.928 nan 8.360 nan 0.000 0.459 34 G N -1.922 106.887 108.800 0.014 0.000 2.473 34 G HA2 0.088 4.048 3.960 -0.000 0.000 0.212 34 G HA3 0.088 4.048 3.960 -0.000 0.000 0.212 34 G C 0.610 175.509 174.900 -0.000 0.000 1.211 34 G CA 0.839 45.944 45.100 0.008 0.000 0.813 34 G HN 0.286 nan 8.290 nan 0.000 0.541 35 S N 0.488 116.186 115.700 -0.003 0.000 2.665 35 S HA 0.442 4.912 4.470 -0.000 0.000 0.235 35 S C -0.396 174.195 174.600 -0.015 0.000 1.084 35 S CA -0.491 57.703 58.200 -0.011 0.000 1.151 35 S CB 0.666 63.860 63.200 -0.010 0.000 1.151 35 S HN 0.127 nan 8.310 nan 0.000 0.461 36 K N 1.426 121.818 120.400 -0.014 0.000 2.213 36 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 36 K C -0.038 176.543 176.600 -0.032 0.000 1.062 36 K CA -0.703 55.575 56.287 -0.015 0.000 0.884 36 K CB 1.034 33.538 32.500 0.006 0.000 1.437 36 K HN 0.157 nan 8.250 nan 0.000 0.464 37 K N 0.215 120.598 120.400 -0.029 0.000 2.564 37 K HA 0.312 4.632 4.320 -0.000 0.000 0.201 37 K C -0.077 176.560 176.600 0.062 0.000 1.086 37 K CA -0.453 55.796 56.287 -0.064 0.000 1.062 37 K CB 0.650 33.055 32.500 -0.158 0.000 0.849 37 K HN 0.248 nan 8.250 nan 0.000 0.529 38 R N 1.093 121.642 120.500 0.082 0.000 2.547 38 R HA -0.066 4.274 4.340 -0.000 0.000 0.269 38 R C -0.543 175.881 176.300 0.207 0.000 0.968 38 R CA 0.178 56.351 56.100 0.121 0.000 1.101 38 R CB 0.046 30.398 30.300 0.088 0.000 0.898 38 R HN 0.057 nan 8.270 nan 0.000 0.416 39 L N 3.137 124.477 121.223 0.194 0.000 2.276 39 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 39 L C 0.346 177.286 176.870 0.117 0.000 1.024 39 L CA 0.301 55.254 54.840 0.188 0.000 0.826 39 L CB 1.429 43.575 42.059 0.144 0.000 1.211 39 L HN 0.410 nan 8.230 nan 0.000 0.422 40 Q N 1.935 121.810 119.800 0.125 0.000 2.267 40 Q HA 0.677 5.017 4.340 -0.000 0.000 0.255 40 Q C -0.249 175.827 176.000 0.127 0.000 0.923 40 Q CA -0.463 55.416 55.803 0.125 0.000 0.925 40 Q CB 1.906 30.744 28.738 0.167 0.000 1.195 40 Q HN 0.779 nan 8.270 nan 0.000 0.417 41 A N 2.405 125.291 122.820 0.109 0.000 2.242 41 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 41 A C -1.092 176.620 177.584 0.214 0.000 1.100 41 A CA -0.257 51.850 52.037 0.116 0.000 0.860 41 A CB 0.665 19.700 19.000 0.058 0.000 1.168 41 A HN 0.688 nan 8.150 nan 0.000 0.503 42 F N -0.164 119.830 119.950 0.073 0.000 3.361 42 F HA 0.251 4.778 4.527 -0.000 0.000 0.390 42 F C 0.163 176.033 175.800 0.118 0.000 1.251 42 F CA -0.292 57.791 58.000 0.138 0.000 1.260 42 F CB 1.439 40.621 39.000 0.304 0.000 1.847 42 F HN 0.565 nan 8.300 nan 0.000 0.673 43 E N 3.164 123.419 120.200 0.090 0.000 2.614 43 E HA 0.171 4.521 4.350 -0.000 0.000 0.321 43 E C 0.768 177.454 176.600 0.142 0.000 1.354 43 E CA 0.016 56.471 56.400 0.091 0.000 1.469 43 E CB 0.062 29.766 29.700 0.006 0.000 1.197 43 E HN 0.738 nan 8.360 nan 0.000 0.497 44 G N -0.396 108.607 108.800 0.338 0.000 2.516 44 G HA2 0.323 4.283 3.960 -0.000 0.000 0.276 44 G HA3 0.323 4.283 3.960 -0.000 0.000 0.276 44 G C -0.412 174.571 174.900 0.139 0.000 1.390 44 G CA -0.367 44.927 45.100 0.324 0.000 1.050 44 G HN 0.160 nan 8.290 nan 0.000 0.519 45 V N 0.210 120.177 119.914 0.088 0.000 2.509 45 V HA 0.184 4.304 4.120 -0.000 0.000 0.289 45 V C -0.009 176.057 176.094 -0.046 0.000 1.026 45 V CA -0.663 61.634 62.300 -0.005 0.000 0.872 45 V CB 1.487 33.302 31.823 -0.014 0.000 1.017 45 V HN 0.571 nan 8.190 nan 0.000 0.436 46 V N 6.633 126.461 119.914 -0.143 0.000 2.539 46 V HA 0.004 4.124 4.120 -0.000 0.000 0.300 46 V C 1.269 177.294 176.094 -0.114 0.000 1.019 46 V CA 1.240 63.417 62.300 -0.204 0.000 1.160 46 V CB -0.123 31.410 31.823 -0.483 0.000 0.901 46 V HN 0.893 nan 8.190 nan 0.000 0.481 47 I N 1.684 122.231 120.570 -0.038 0.000 4.338 47 I HA 0.638 4.808 4.170 -0.000 0.000 0.315 47 I C 0.901 177.054 176.117 0.059 0.000 1.262 47 I CA 0.288 61.596 61.300 0.012 0.000 1.298 47 I CB 0.442 38.475 38.000 0.056 0.000 1.257 47 I HN 0.537 nan 8.210 nan 0.000 0.444 48 A N 1.485 124.358 122.820 0.089 0.000 2.414 48 A HA 0.905 5.225 4.320 -0.000 0.000 0.278 48 A C -0.919 176.719 177.584 0.090 0.000 1.228 48 A CA -0.677 51.431 52.037 0.118 0.000 0.857 48 A CB 2.090 21.227 19.000 0.228 0.000 1.389 48 A HN 0.283 nan 8.150 nan 0.000 0.452 49 I N -1.253 119.389 120.570 0.121 0.000 2.882 49 I HA 0.304 4.474 4.170 -0.000 0.000 0.298 49 I C 0.806 177.032 176.117 0.182 0.000 1.462 49 I CA -0.901 60.499 61.300 0.166 0.000 1.000 49 I CB 1.876 39.946 38.000 0.117 0.000 1.340 49 I HN 1.032 nan 8.210 nan 0.000 0.462 50 R N 3.680 124.326 120.500 0.244 0.000 1.536 50 R HA 0.119 4.459 4.340 -0.000 0.000 0.105 50 R C -0.108 176.270 176.300 0.129 0.000 0.562 50 R CA 0.826 57.038 56.100 0.185 0.000 1.837 50 R CB -0.500 29.916 30.300 0.194 0.000 0.508 50 R HN 0.680 nan 8.270 nan 0.000 0.728 51 N N 0.365 119.133 118.700 0.114 0.000 2.806 51 N HA -0.096 4.644 4.740 -0.000 0.000 0.248 51 N C -1.130 174.433 175.510 0.089 0.000 1.081 51 N CA 0.710 53.815 53.050 0.091 0.000 0.680 51 N CB -0.467 38.068 38.487 0.079 0.000 0.941 51 N HN 0.463 nan 8.380 nan 0.000 0.554 52 R N -0.381 120.179 120.500 0.100 0.000 2.522 52 R HA 0.412 4.752 4.340 -0.000 0.000 0.314 52 R C 1.222 177.581 176.300 0.098 0.000 1.178 52 R CA 0.237 56.407 56.100 0.117 0.000 1.294 52 R CB 0.004 30.397 30.300 0.154 0.000 1.345 52 R HN 0.480 nan 8.270 nan 0.000 0.710 53 G N 1.208 110.047 108.800 0.065 0.000 2.582 53 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.288 53 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.288 53 G C 0.947 175.868 174.900 0.035 0.000 1.247 53 G CA 0.359 45.467 45.100 0.014 0.000 0.972 53 G HN 0.349 nan 8.290 nan 0.000 0.557 54 L N 1.564 122.701 121.223 -0.144 0.000 2.051 54 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 54 L C 1.728 178.622 176.870 0.039 0.000 1.076 54 L CA 2.578 57.386 54.840 -0.052 0.000 0.758 54 L CB -1.066 40.805 42.059 -0.312 0.000 0.890 54 L HN 0.650 nan 8.230 nan 0.000 0.433 55 H N 0.828 119.971 119.070 0.123 0.000 2.955 55 H HA 0.466 5.022 4.556 -0.000 0.000 0.290 55 H C -0.084 175.262 175.328 0.030 0.000 1.047 55 H CA 0.145 56.228 56.048 0.057 0.000 1.484 55 H CB 0.194 29.981 29.762 0.040 0.000 1.501 55 H HN 0.255 nan 8.280 nan 0.000 0.521 56 S N 1.003 116.735 115.700 0.052 0.000 2.550 56 S HA 0.751 5.221 4.470 -0.000 0.000 0.270 56 S C -0.659 173.923 174.600 -0.031 0.000 1.145 56 S CA -0.611 57.584 58.200 -0.009 0.000 0.852 56 S CB 2.582 65.682 63.200 -0.166 0.000 1.119 56 S HN 0.885 nan 8.310 nan 0.000 0.465 57 A N 0.738 123.606 122.820 0.080 0.000 2.527 57 A HA 0.934 5.254 4.320 -0.000 0.000 0.293 57 A C -0.783 177.082 177.584 0.467 0.000 1.117 57 A CA -0.661 51.438 52.037 0.103 0.000 0.723 57 A CB 0.783 19.833 19.000 0.083 0.000 1.313 57 A HN 0.768 nan 8.150 nan 0.000 0.411 58 F N -0.064 119.975 119.950 0.148 0.000 2.522 58 F HA 0.192 4.719 4.527 0.000 0.000 0.275 58 F C 0.322 176.167 175.800 0.074 0.000 0.890 58 F CA 0.490 58.621 58.000 0.218 0.000 1.157 58 F CB 0.285 39.561 39.000 0.460 0.000 1.117 58 F HN 0.543 nan 8.300 nan 0.000 0.787 59 T N 1.907 116.564 114.554 0.171 0.000 0.957 59 T HA -0.024 4.326 4.350 -0.000 0.000 0.730 59 T C -0.865 173.854 174.700 0.032 0.000 0.983 59 T CA 0.061 62.164 62.100 0.005 0.000 3.858 59 T CB -1.431 67.464 68.868 0.045 0.000 2.186 59 T HN 0.379 nan 8.240 nan 0.000 0.390 60 V N 1.119 121.024 119.914 -0.016 0.000 2.668 60 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 60 V C -0.027 176.124 176.094 0.095 0.000 1.071 60 V CA -1.344 60.994 62.300 0.063 0.000 0.894 60 V CB 2.216 34.145 31.823 0.177 0.000 1.008 60 V HN 0.688 nan 8.190 nan 0.000 0.425 61 R N 3.053 123.591 120.500 0.064 0.000 2.438 61 R HA 0.428 4.768 4.340 -0.000 0.000 0.287 61 R C 0.352 176.711 176.300 0.098 0.000 1.077 61 R CA -0.053 56.083 56.100 0.060 0.000 1.034 61 R CB 1.512 31.814 30.300 0.004 0.000 0.993 61 R HN 0.982 nan 8.270 nan 0.000 0.459 62 K N 1.750 122.209 120.400 0.099 0.000 2.412 62 K HA 0.197 4.517 4.320 -0.000 0.000 0.201 62 K C -0.196 176.399 176.600 -0.008 0.000 1.275 62 K CA 0.020 56.336 56.287 0.048 0.000 0.910 62 K CB 0.573 33.072 32.500 -0.001 0.000 1.346 62 K HN 0.575 nan 8.250 nan 0.000 0.490 63 I N 1.964 122.530 120.570 -0.006 0.000 7.084 63 I HA -0.280 3.890 4.170 -0.000 0.000 0.126 63 I C 0.097 176.191 176.117 -0.037 0.000 1.834 63 I CA -0.348 60.941 61.300 -0.018 0.000 2.040 63 I CB -1.304 36.686 38.000 -0.017 0.000 3.591 63 I HN 0.177 nan 8.210 nan 0.000 0.170 64 S N 2.616 118.289 115.700 -0.045 0.000 2.371 64 S HA 0.097 4.567 4.470 -0.000 0.000 0.159 64 S C 1.011 175.588 174.600 -0.038 0.000 1.281 64 S CA 0.650 58.815 58.200 -0.059 0.000 2.161 64 S CB 0.044 63.201 63.200 -0.072 0.000 0.406 64 S HN 0.751 nan 8.310 nan 0.000 0.374 65 N N 1.489 120.170 118.700 -0.032 0.000 2.747 65 N HA 0.282 5.022 4.740 -0.000 0.000 0.252 65 N C 0.656 176.156 175.510 -0.017 0.000 1.352 65 N CA 0.634 53.671 53.050 -0.022 0.000 0.960 65 N CB -0.476 38.000 38.487 -0.018 0.000 1.303 65 N HN 0.694 nan 8.380 nan 0.000 0.518 66 G N -1.031 107.759 108.800 -0.017 0.000 2.195 66 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 66 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 66 G C -0.247 174.646 174.900 -0.012 0.000 0.984 66 G CA -0.325 44.767 45.100 -0.013 0.000 0.633 66 G HN 0.351 nan 8.290 nan 0.000 0.525 67 E N 0.787 120.980 120.200 -0.012 0.000 2.171 67 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 67 E C 0.604 177.200 176.600 -0.007 0.000 0.916 67 E CA -0.008 56.386 56.400 -0.009 0.000 0.774 67 E CB 1.467 31.164 29.700 -0.006 0.000 1.128 67 E HN 0.452 nan 8.360 nan 0.000 0.403 68 G N 1.157 109.953 108.800 -0.006 0.000 2.406 68 G HA2 0.402 4.362 3.960 -0.000 0.000 0.251 68 G HA3 0.402 4.362 3.960 -0.000 0.000 0.251 68 G C 0.033 174.939 174.900 0.011 0.000 1.271 68 G CA -0.292 44.807 45.100 -0.002 0.000 0.859 68 G HN 0.260 nan 8.290 nan 0.000 0.540 69 V N -0.257 119.679 119.914 0.036 0.000 2.876 69 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 69 V C -0.689 175.459 176.094 0.089 0.000 1.085 69 V CA -1.213 61.131 62.300 0.073 0.000 0.945 69 V CB 2.175 34.080 31.823 0.137 0.000 1.017 69 V HN 0.745 nan 8.190 nan 0.000 0.428 70 E N 1.631 121.852 120.200 0.034 0.000 2.275 70 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 70 E C -1.290 175.204 176.600 -0.176 0.000 0.882 70 E CA -0.817 55.556 56.400 -0.044 0.000 0.758 70 E CB 2.867 32.523 29.700 -0.074 0.000 1.195 70 E HN 0.762 nan 8.360 nan 0.000 0.419 71 R N 2.302 122.571 120.500 -0.386 0.000 2.476 71 R HA 0.331 4.671 4.340 -0.000 0.000 0.305 71 R C -1.127 174.707 176.300 -0.776 0.000 0.965 71 R CA -0.542 55.114 56.100 -0.740 0.000 0.867 71 R CB 1.223 30.660 30.300 -1.438 0.000 1.176 71 R HN 0.279 nan 8.270 nan 0.000 0.447 72 V N 4.146 123.746 119.914 -0.524 0.000 2.222 72 V HA 0.324 4.444 4.120 -0.000 0.000 0.253 72 V C -0.190 175.700 176.094 -0.340 0.000 1.210 72 V CA -0.734 61.371 62.300 -0.325 0.000 1.079 72 V CB -0.820 30.904 31.823 -0.166 0.000 1.265 72 V HN 0.497 nan 8.190 nan 0.000 0.494 73 F N 2.200 122.025 119.950 -0.209 0.000 2.572 73 F HA 0.253 4.780 4.527 -0.000 0.000 0.370 73 F C 1.348 176.849 175.800 -0.498 0.000 1.103 73 F CA -0.013 57.739 58.000 -0.414 0.000 1.286 73 F CB 0.522 39.127 39.000 -0.659 0.000 1.105 73 F HN 0.398 nan 8.300 nan 0.000 0.583 74 Q N 3.229 122.919 119.800 -0.184 0.000 2.894 74 Q HA 0.091 4.431 4.340 -0.000 0.000 0.358 74 Q C 1.345 177.161 176.000 -0.307 0.000 1.155 74 Q CA 0.102 55.790 55.803 -0.192 0.000 0.960 74 Q CB -0.495 28.197 28.738 -0.077 0.000 1.428 74 Q HN 0.931 nan 8.270 nan 0.000 0.437 75 T N 0.177 114.362 114.554 -0.615 0.000 2.187 75 T HA -0.281 4.069 4.350 -0.000 0.000 0.159 75 T C 0.803 175.285 174.700 -0.364 0.000 1.709 75 T CA 2.296 63.999 62.100 -0.661 0.000 0.896 75 T CB -0.848 67.635 68.868 -0.642 0.000 0.777 75 T HN 0.594 nan 8.240 nan 0.000 0.451 76 H N 2.029 121.023 119.070 -0.127 0.000 3.663 76 H HA 0.585 5.141 4.556 -0.000 0.000 0.250 76 H C 0.411 175.695 175.328 -0.074 0.000 1.363 76 H CA 0.138 56.132 56.048 -0.090 0.000 1.259 76 H CB -0.680 29.040 29.762 -0.071 0.000 1.435 76 H HN 0.297 nan 8.280 nan 0.000 0.692 77 S N 0.764 116.453 115.700 -0.019 0.000 2.473 77 S HA 0.298 4.768 4.470 -0.000 0.000 0.307 77 S C -1.647 172.936 174.600 -0.028 0.000 1.094 77 S CA -1.637 56.556 58.200 -0.011 0.000 1.070 77 S CB 1.651 64.833 63.200 -0.030 0.000 1.019 77 S HN -0.012 nan 8.310 nan 0.000 0.480 78 P HA -0.178 nan 4.420 nan 0.000 0.216 78 P C 1.714 178.990 177.300 -0.040 0.000 1.157 78 P CA 1.749 64.887 63.100 0.063 0.000 0.880 78 P CB -0.224 31.596 31.700 0.200 0.000 0.791 79 V N -2.682 117.273 119.914 0.069 0.000 2.546 79 V HA -0.207 3.913 4.120 -0.000 0.000 0.254 79 V C 2.092 178.053 176.094 -0.222 0.000 1.076 79 V CA 1.954 64.289 62.300 0.057 0.000 1.087 79 V CB -1.739 30.161 31.823 0.128 0.000 0.674 79 V HN 0.002 nan 8.190 nan 0.000 0.470 80 V N 0.559 120.334 119.914 -0.233 0.000 2.515 80 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 80 V C 1.766 177.612 176.094 -0.414 0.000 1.058 80 V CA 2.359 64.473 62.300 -0.310 0.000 1.064 80 V CB -0.630 31.020 31.823 -0.289 0.000 0.675 80 V HN 1.013 nan 8.190 nan 0.000 0.461 81 D N 0.056 120.154 120.400 -0.503 0.000 3.899 81 D HA -0.247 4.393 4.640 -0.000 0.000 0.146 81 D C 0.658 176.766 176.300 -0.321 0.000 0.820 81 D CA 2.067 55.730 54.000 -0.561 0.000 1.056 81 D CB -1.116 39.114 40.800 -0.950 0.000 0.474 81 D HN 0.732 nan 8.370 nan 0.000 0.457 82 S N 0.151 115.679 115.700 -0.287 0.000 2.632 82 S HA 0.514 4.984 4.470 -0.000 0.000 0.267 82 S C 0.242 174.751 174.600 -0.152 0.000 1.276 82 S CA -0.393 57.705 58.200 -0.170 0.000 0.998 82 S CB 1.853 64.979 63.200 -0.124 0.000 0.953 82 S HN 0.786 nan 8.310 nan 0.000 0.547 83 I N 1.424 121.940 120.570 -0.090 0.000 2.608 83 I HA 0.272 4.442 4.170 -0.000 0.000 0.280 83 I C 0.034 176.149 176.117 -0.003 0.000 1.186 83 I CA -0.073 61.198 61.300 -0.047 0.000 1.081 83 I CB 1.223 39.216 38.000 -0.010 0.000 1.272 83 I HN 0.889 nan 8.210 nan 0.000 0.460 84 S N 4.242 119.951 115.700 0.015 0.000 2.629 84 S HA 0.302 4.772 4.470 -0.000 0.000 0.250 84 S C 0.616 175.258 174.600 0.071 0.000 1.318 84 S CA 0.919 59.138 58.200 0.031 0.000 0.970 84 S CB 1.217 64.434 63.200 0.028 0.000 0.996 84 S HN 0.747 nan 8.310 nan 0.000 0.563 85 V N -0.691 119.258 119.914 0.058 0.000 3.213 85 V HA 0.271 4.391 4.120 -0.000 0.000 0.260 85 V C 0.748 176.858 176.094 0.026 0.000 1.663 85 V CA 1.125 63.466 62.300 0.068 0.000 1.026 85 V CB -0.624 31.239 31.823 0.066 0.000 0.874 85 V HN 0.976 nan 8.190 nan 0.000 0.410 86 K N 1.428 121.841 120.400 0.021 0.000 1.804 86 K HA -0.290 4.030 4.320 -0.000 0.000 0.138 86 K C 0.605 177.206 176.600 0.002 0.000 0.925 86 K CA 2.535 58.828 56.287 0.010 0.000 0.308 86 K CB -0.935 31.571 32.500 0.009 0.000 0.710 86 K HN 0.682 nan 8.250 nan 0.000 0.806 87 R N 1.244 121.739 120.500 -0.008 0.000 2.621 87 R HA 0.432 4.772 4.340 -0.000 0.000 0.292 87 R C -0.839 175.446 176.300 -0.026 0.000 0.969 87 R CA -0.750 55.343 56.100 -0.012 0.000 0.887 87 R CB 1.137 31.431 30.300 -0.010 0.000 1.180 87 R HN 0.529 nan 8.270 nan 0.000 0.450 88 R N 1.833 122.320 120.500 -0.022 0.000 2.643 88 R HA 0.750 5.090 4.340 -0.000 0.000 0.272 88 R C -0.481 175.805 176.300 -0.024 0.000 0.995 88 R CA -0.846 55.235 56.100 -0.032 0.000 1.032 88 R CB 1.867 32.153 30.300 -0.023 0.000 1.126 88 R HN 0.664 nan 8.270 nan 0.000 0.505 89 G N -0.274 108.510 108.800 -0.027 0.000 2.870 89 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 89 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 89 G C -1.446 173.449 174.900 -0.008 0.000 1.324 89 G CA -0.799 44.293 45.100 -0.014 0.000 0.808 89 G HN 0.724 nan 8.290 nan 0.000 0.535 90 A N -0.353 122.468 122.820 0.002 0.000 2.451 90 A HA 0.531 4.851 4.320 -0.000 0.000 0.266 90 A C 1.192 178.788 177.584 0.019 0.000 1.119 90 A CA 0.359 52.401 52.037 0.008 0.000 0.786 90 A CB 0.097 19.104 19.000 0.012 0.000 1.061 90 A HN 1.650 nan 8.150 nan 0.000 0.503 91 V N 1.587 121.509 119.914 0.013 0.000 2.943 91 V HA 0.457 4.577 4.120 -0.000 0.000 0.211 91 V C 1.292 177.402 176.094 0.026 0.000 1.187 91 V CA 0.437 62.751 62.300 0.023 0.000 1.278 91 V CB -1.321 30.505 31.823 0.004 0.000 1.008 91 V HN 1.100 nan 8.190 nan 0.000 0.509 92 R N 0.104 120.607 120.500 0.005 0.000 3.527 92 R HA -0.159 4.181 4.340 -0.000 0.000 0.288 92 R C -0.587 175.702 176.300 -0.018 0.000 1.146 92 R CA 0.913 57.006 56.100 -0.012 0.000 0.778 92 R CB -1.267 29.020 30.300 -0.022 0.000 1.289 92 R HN 0.790 nan 8.270 nan 0.000 0.454 93 K N -2.124 118.275 120.400 -0.002 0.000 2.622 93 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 93 K C -0.192 176.403 176.600 -0.009 0.000 0.947 93 K CA 0.264 56.550 56.287 -0.003 0.000 0.885 93 K CB 1.027 33.562 32.500 0.058 0.000 1.362 93 K HN 0.071 nan 8.250 nan 0.000 0.413 94 A N 2.094 124.890 122.820 -0.040 0.000 2.030 94 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 94 A C 0.010 177.540 177.584 -0.090 0.000 1.164 94 A CA 1.005 53.013 52.037 -0.049 0.000 0.697 94 A CB 0.068 19.039 19.000 -0.048 0.000 0.827 94 A HN 0.298 nan 8.150 nan 0.000 0.457 95 K N 0.190 120.493 120.400 -0.162 0.000 2.579 95 K HA 0.493 4.813 4.320 -0.000 0.000 0.225 95 K C -1.056 175.418 176.600 -0.210 0.000 0.992 95 K CA -0.179 55.892 56.287 -0.360 0.000 1.018 95 K CB 0.908 32.902 32.500 -0.842 0.000 1.249 95 K HN 0.069 nan 8.250 nan 0.000 0.489 96 L N 4.067 125.284 121.223 -0.011 0.000 2.650 96 L HA 0.129 4.469 4.340 -0.000 0.000 0.239 96 L C 0.637 177.540 176.870 0.056 0.000 1.412 96 L CA 0.652 55.525 54.840 0.056 0.000 1.219 96 L CB -1.053 40.976 42.059 -0.049 0.000 1.534 96 L HN 0.748 nan 8.230 nan 0.000 0.430 97 Y N -1.018 119.294 120.300 0.020 0.000 2.263 97 Y HA -0.321 4.229 4.550 -0.000 0.000 0.292 97 Y C 2.245 178.115 175.900 -0.050 0.000 1.130 97 Y CA 0.695 58.785 58.100 -0.015 0.000 1.179 97 Y CB -0.257 38.228 38.460 0.042 0.000 0.998 97 Y HN 0.536 nan 8.280 nan 0.000 0.532 98 Y N -0.713 119.681 120.300 0.157 0.000 2.193 98 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 98 Y C 1.935 177.871 175.900 0.061 0.000 1.166 98 Y CA 0.678 58.827 58.100 0.083 0.000 1.181 98 Y CB -1.099 37.389 38.460 0.046 0.000 0.976 98 Y HN 0.045 nan 8.280 nan 0.000 0.520 99 L N 1.034 121.625 121.223 -1.053 0.000 2.700 99 L HA -0.036 4.304 4.340 -0.000 0.000 0.240 99 L C 1.603 178.310 176.870 -0.272 0.000 1.162 99 L CA 0.967 55.367 54.840 -0.735 0.000 0.874 99 L CB -0.993 40.606 42.059 -0.766 0.000 1.001 99 L HN 0.345 nan 8.230 nan 0.000 0.447 100 R N 1.356 121.761 120.500 -0.158 0.000 0.606 100 R HA -0.092 4.248 4.340 -0.000 0.000 0.045 100 R C 0.258 176.526 176.300 -0.053 0.000 0.455 100 R CA 0.287 56.340 56.100 -0.078 0.000 2.173 100 R CB -0.358 29.915 30.300 -0.046 0.000 0.492 100 R HN 0.184 nan 8.270 nan 0.000 0.806 101 E N 1.393 121.577 120.200 -0.027 0.000 2.786 101 E HA -0.141 4.209 4.350 -0.000 0.000 0.229 101 E C -0.010 176.587 176.600 -0.005 0.000 1.181 101 E CA 0.658 57.050 56.400 -0.013 0.000 0.945 101 E CB -0.168 29.530 29.700 -0.002 0.000 1.004 101 E HN 0.301 nan 8.360 nan 0.000 0.515 102 R N 1.265 121.757 120.500 -0.012 0.000 3.062 102 R HA 0.166 4.506 4.340 -0.000 0.000 0.161 102 R C -0.139 176.159 176.300 -0.003 0.000 0.778 102 R CA 0.781 56.879 56.100 -0.004 0.000 1.168 102 R CB -0.224 30.066 30.300 -0.016 0.000 1.618 102 R HN 0.586 nan 8.270 nan 0.000 0.566 103 T N 0.039 114.586 114.554 -0.011 0.000 0.541 103 T HA -0.143 4.207 4.350 -0.000 0.000 0.774 103 T C 0.571 175.267 174.700 -0.007 0.000 0.992 103 T CA 0.454 62.548 62.100 -0.009 0.000 4.077 103 T CB -0.793 68.072 68.868 -0.005 0.000 2.303 103 T HN 0.522 nan 8.240 nan 0.000 0.398 104 G N 0.338 109.134 108.800 -0.006 0.000 2.818 104 G HA2 0.239 4.199 3.960 -0.000 0.000 0.235 104 G HA3 0.239 4.199 3.960 -0.000 0.000 0.235 104 G C 0.849 175.750 174.900 0.001 0.000 1.244 104 G CA 0.736 45.834 45.100 -0.004 0.000 0.853 104 G HN 1.078 nan 8.290 nan 0.000 0.596 105 K N -1.066 119.336 120.400 0.002 0.000 3.870 105 K HA -0.324 3.996 4.320 -0.000 0.000 0.370 105 K C 2.073 178.681 176.600 0.013 0.000 0.607 105 K CA 2.453 58.745 56.287 0.007 0.000 1.617 105 K CB -1.767 30.737 32.500 0.007 0.000 1.221 105 K HN 0.936 nan 8.250 nan 0.000 0.485 106 A N 0.306 123.134 122.820 0.014 0.000 1.887 106 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 106 A C 2.165 179.763 177.584 0.024 0.000 1.198 106 A CA 1.688 53.740 52.037 0.025 0.000 0.628 106 A CB -0.343 18.672 19.000 0.025 0.000 0.847 106 A HN 0.446 nan 8.150 nan 0.000 0.449 107 A N 0.003 122.823 122.820 0.001 0.000 2.216 107 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 107 A C 1.163 178.743 177.584 -0.007 0.000 1.160 107 A CA -0.032 51.993 52.037 -0.019 0.000 0.725 107 A CB -0.506 18.475 19.000 -0.032 0.000 0.784 107 A HN 0.472 nan 8.150 nan 0.000 0.472 108 R N 0.760 121.264 120.500 0.007 0.000 2.816 108 R HA 0.072 4.412 4.340 -0.000 0.000 0.344 108 R C -0.702 175.610 176.300 0.019 0.000 1.065 108 R CA 0.080 56.186 56.100 0.010 0.000 0.995 108 R CB -0.698 29.610 30.300 0.013 0.000 0.984 108 R HN 0.591 nan 8.270 nan 0.000 0.435 109 I N 0.210 120.787 120.570 0.011 0.000 2.312 109 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 109 I C -0.004 176.121 176.117 0.014 0.000 1.031 109 I CA -1.058 60.255 61.300 0.021 0.000 1.293 109 I CB 0.892 38.896 38.000 0.007 0.000 1.403 109 I HN -0.016 nan 8.210 nan 0.000 0.484 110 K N 4.457 124.869 120.400 0.020 0.000 2.561 110 K HA 0.006 4.326 4.320 -0.000 0.000 0.280 110 K C 0.468 177.071 176.600 0.005 0.000 0.975 110 K CA 0.351 56.645 56.287 0.012 0.000 1.024 110 K CB 0.298 32.806 32.500 0.013 0.000 0.883 110 K HN 0.807 nan 8.250 nan 0.000 0.496 111 E N 1.730 121.931 120.200 0.002 0.000 2.569 111 E HA 0.006 4.356 4.350 -0.000 0.000 0.258 111 E C 0.814 177.413 176.600 -0.002 0.000 1.390 111 E CA -0.020 56.379 56.400 -0.002 0.000 1.049 111 E CB 0.227 29.926 29.700 -0.002 0.000 1.009 111 E HN 0.456 nan 8.360 nan 0.000 0.580 112 R N 0.000 120.498 120.500 -0.004 0.000 2.040 112 R HA 0.205 4.545 4.340 -0.000 0.000 0.219 112 R C -0.057 176.243 176.300 -0.001 0.000 1.216 112 R CA 0.846 56.944 56.100 -0.004 0.000 0.952 112 R CB -0.673 29.624 30.300 -0.005 0.000 0.833 112 R HN 0.728 nan 8.270 nan 0.000 0.456 113 L N 0.955 122.178 121.223 -0.001 0.000 2.883 113 L HA -0.230 4.110 4.340 -0.000 0.000 0.559 113 L C -1.691 175.179 176.870 0.000 0.000 1.001 113 L CA 0.736 55.576 54.840 -0.000 0.000 1.291 113 L CB -0.559 41.500 42.059 -0.000 0.000 1.557 113 L HN 0.762 nan 8.230 nan 0.000 0.761 114 N N 0.000 118.700 118.700 0.000 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.050 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667