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 2qao_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 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 N N 1.550 120.254 118.700 0.006 0.000 2.171 2 N HA 0.065 4.805 4.740 0.000 0.000 0.184 2 N C 1.807 177.316 175.510 -0.001 0.000 1.021 2 N CA 1.773 54.825 53.050 0.002 0.000 0.854 2 N CB -0.331 38.157 38.487 0.002 0.000 0.994 2 N HN 0.503 nan 8.380 nan 0.000 0.426 3 I N 0.690 121.261 120.570 0.001 0.000 2.202 3 I HA -0.041 4.129 4.170 0.000 0.000 0.242 3 I C 0.860 176.976 176.117 -0.002 0.000 1.091 3 I CA 0.774 62.073 61.300 -0.001 0.000 1.368 3 I CB -0.469 37.532 38.000 0.002 0.000 1.058 3 I HN 0.116 nan 8.210 nan 0.000 0.410 4 I N 0.169 120.741 120.570 0.003 0.000 3.337 4 I HA -0.005 4.165 4.170 0.000 0.000 0.246 4 I C 1.863 177.978 176.117 -0.004 0.000 1.235 4 I CA -0.057 61.246 61.300 0.004 0.000 0.805 4 I CB 0.030 38.043 38.000 0.020 0.000 1.684 4 I HN 0.175 nan 8.210 nan 0.000 0.868 5 K N 0.473 120.867 120.400 -0.009 0.000 7.382 5 K HA -0.328 3.992 4.320 0.000 0.000 0.476 5 K C 1.571 178.150 176.600 -0.035 0.000 0.371 5 K CA 2.446 58.721 56.287 -0.020 0.000 1.942 5 K CB -1.206 31.290 32.500 -0.006 0.000 0.717 5 K HN 0.798 nan 8.250 nan 0.000 0.835 6 Q N 0.846 120.630 119.800 -0.026 0.000 2.163 6 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 6 Q C 2.111 178.089 176.000 -0.037 0.000 0.954 6 Q CA 1.570 57.355 55.803 -0.030 0.000 0.851 6 Q CB -0.101 28.625 28.738 -0.021 0.000 0.928 6 Q HN 0.450 nan 8.270 nan 0.000 0.459 7 L N 1.133 122.338 121.223 -0.030 0.000 2.478 7 L HA 0.032 4.372 4.340 0.000 0.000 0.223 7 L C 1.647 178.489 176.870 -0.048 0.000 1.140 7 L CA 1.392 56.214 54.840 -0.030 0.000 0.842 7 L CB -0.108 41.942 42.059 -0.016 0.000 0.953 7 L HN 0.148 nan 8.230 nan 0.000 0.452 8 E N -0.903 119.260 120.200 -0.063 0.000 2.065 8 E HA -0.148 4.202 4.350 0.000 0.000 0.191 8 E C 1.853 178.371 176.600 -0.136 0.000 0.960 8 E CA 0.760 57.095 56.400 -0.108 0.000 0.824 8 E CB -0.097 29.529 29.700 -0.124 0.000 0.793 8 E HN 0.670 nan 8.360 nan 0.000 0.459 9 Q N 1.046 120.776 119.800 -0.117 0.000 2.443 9 Q HA -0.204 4.136 4.340 0.000 0.000 0.213 9 Q C 1.551 177.481 176.000 -0.117 0.000 0.982 9 Q CA 1.272 56.998 55.803 -0.129 0.000 0.894 9 Q CB -0.203 28.482 28.738 -0.089 0.000 0.947 9 Q HN 0.243 nan 8.270 nan 0.000 0.480 10 E N 0.632 120.776 120.200 -0.093 0.000 2.418 10 E HA -0.146 4.204 4.350 0.000 0.000 0.197 10 E C 1.471 178.020 176.600 -0.086 0.000 1.026 10 E CA 0.730 57.085 56.400 -0.074 0.000 0.862 10 E CB 0.253 29.921 29.700 -0.053 0.000 0.799 10 E HN 0.575 nan 8.360 nan 0.000 0.518 11 Q N -0.771 118.958 119.800 -0.118 0.000 2.391 11 Q HA 0.181 4.521 4.340 0.000 0.000 0.243 11 Q C 0.294 176.180 176.000 -0.190 0.000 0.874 11 Q CA -0.271 55.457 55.803 -0.125 0.000 0.950 11 Q CB 0.487 29.159 28.738 -0.109 0.000 1.103 11 Q HN 0.224 nan 8.270 nan 0.000 0.544 12 M N 2.691 122.117 119.600 -0.289 0.000 2.234 12 M HA -0.058 4.422 4.480 0.000 0.000 0.326 12 M C 0.196 176.310 176.300 -0.310 0.000 1.077 12 M CA 0.894 55.888 55.300 -0.510 0.000 1.052 12 M CB 0.235 32.530 32.600 -0.508 0.000 1.607 12 M HN -0.027 nan 8.290 nan 0.000 0.445 13 K N 2.206 122.441 120.400 -0.275 0.000 2.185 13 K HA 0.394 4.714 4.320 0.000 0.000 0.240 13 K C -0.586 175.996 176.600 -0.031 0.000 0.983 13 K CA -0.824 55.416 56.287 -0.077 0.000 0.873 13 K CB 1.314 33.818 32.500 0.006 0.000 1.118 13 K HN 0.527 nan 8.250 nan 0.000 0.441 14 Q N 0.087 119.873 119.800 -0.023 0.000 2.171 14 Q HA 0.040 4.380 4.340 0.000 0.000 0.218 14 Q C -0.092 175.901 176.000 -0.012 0.000 0.822 14 Q CA 0.183 55.978 55.803 -0.013 0.000 0.987 14 Q CB 0.572 29.297 28.738 -0.022 0.000 1.144 14 Q HN 0.792 nan 8.270 nan 0.000 0.494 15 D N -0.417 119.974 120.400 -0.015 0.000 2.349 15 D HA -0.045 4.595 4.640 0.000 0.000 0.224 15 D C -0.128 176.148 176.300 -0.041 0.000 1.029 15 D CA 0.033 54.017 54.000 -0.028 0.000 0.879 15 D CB 0.567 41.345 40.800 -0.037 0.000 0.906 15 D HN 0.091 nan 8.370 nan 0.000 0.528 16 V N 0.289 120.182 119.914 -0.035 0.000 2.405 16 V HA 0.419 4.539 4.120 0.000 0.000 0.264 16 V C -1.639 174.404 176.094 -0.086 0.000 1.048 16 V CA -1.332 60.920 62.300 -0.080 0.000 0.966 16 V CB 0.067 31.850 31.823 -0.066 0.000 1.015 16 V HN 0.011 nan 8.190 nan 0.000 0.477 17 P HA 0.280 nan 4.420 nan 0.000 0.302 17 P C 0.246 177.503 177.300 -0.072 0.000 1.307 17 P CA -0.371 62.690 63.100 -0.064 0.000 0.754 17 P CB 0.896 32.577 31.700 -0.032 0.000 1.298 18 S N -1.268 114.437 115.700 0.008 0.000 2.573 18 S HA 0.284 4.754 4.470 0.000 0.000 0.277 18 S C -0.468 174.258 174.600 0.210 0.000 1.346 18 S CA -0.159 58.082 58.200 0.067 0.000 1.034 18 S CB -0.694 62.546 63.200 0.066 0.000 0.879 18 S HN 0.365 nan 8.310 nan 0.000 0.528 19 F N 1.182 121.100 119.950 -0.054 0.000 2.824 19 F HA 0.749 5.276 4.527 0.000 0.000 0.330 19 F C -0.049 175.704 175.800 -0.079 0.000 1.175 19 F CA -1.439 56.504 58.000 -0.096 0.000 0.974 19 F CB 1.856 40.766 39.000 -0.150 0.000 1.430 19 F HN 0.562 nan 8.300 nan 0.000 0.507 20 R N 0.526 120.934 120.500 -0.153 0.000 3.112 20 R HA 0.181 4.521 4.340 0.000 0.000 0.271 20 R C -2.597 173.535 176.300 -0.280 0.000 1.008 20 R CA -0.848 55.160 56.100 -0.154 0.000 0.903 20 R CB 1.418 31.656 30.300 -0.103 0.000 1.267 20 R HN 0.131 nan 8.270 nan 0.000 0.514 21 P HA 0.094 nan 4.420 nan 0.000 0.242 21 P C 0.298 177.499 177.300 -0.165 0.000 1.197 21 P CA 1.025 64.016 63.100 -0.182 0.000 0.765 21 P CB 0.472 32.103 31.700 -0.115 0.000 0.936 22 G N -1.150 107.556 108.800 -0.157 0.000 2.833 22 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 22 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 22 G C 0.242 175.058 174.900 -0.138 0.000 1.075 22 G CA -0.070 44.960 45.100 -0.117 0.000 0.799 22 G HN 0.120 nan 8.290 nan 0.000 0.541 23 D N 0.353 120.634 120.400 -0.199 0.000 2.341 23 D HA 0.160 4.800 4.640 0.000 0.000 0.235 23 D C 1.264 177.460 176.300 -0.173 0.000 1.265 23 D CA 0.555 54.441 54.000 -0.190 0.000 0.888 23 D CB 0.975 41.608 40.800 -0.280 0.000 1.192 23 D HN -0.036 nan 8.370 nan 0.000 0.462 24 T N -0.818 113.677 114.554 -0.100 0.000 3.053 24 T HA 0.182 4.532 4.350 0.000 0.000 0.236 24 T C 0.489 175.185 174.700 -0.007 0.000 0.996 24 T CA 0.848 62.922 62.100 -0.045 0.000 1.185 24 T CB -0.026 68.838 68.868 -0.006 0.000 0.892 24 T HN 0.576 nan 8.240 nan 0.000 0.432 25 V N 0.660 120.593 119.914 0.032 0.000 3.780 25 V HA -0.197 3.923 4.120 0.000 0.000 0.538 25 V C -0.661 175.523 176.094 0.149 0.000 0.682 25 V CA 0.326 62.699 62.300 0.121 0.000 2.101 25 V CB -0.209 31.733 31.823 0.198 0.000 2.498 25 V HN 0.671 nan 8.190 nan 0.000 0.519 26 E N 1.140 121.443 120.200 0.171 0.000 3.011 26 E HA 0.516 4.866 4.350 0.000 0.000 0.315 26 E C -0.664 176.022 176.600 0.143 0.000 1.176 26 E CA -0.421 56.079 56.400 0.167 0.000 0.819 26 E CB 1.442 31.209 29.700 0.112 0.000 1.508 26 E HN 1.091 nan 8.360 nan 0.000 0.381 27 V N 3.196 123.202 119.914 0.152 0.000 2.599 27 V HA 0.010 4.130 4.120 0.000 0.000 0.300 27 V C 0.295 176.353 176.094 -0.060 0.000 1.034 27 V CA 0.616 62.867 62.300 -0.081 0.000 1.115 27 V CB 0.561 32.028 31.823 -0.593 0.000 0.934 27 V HN 0.447 nan 8.190 nan 0.000 0.485 28 K N 4.201 124.540 120.400 -0.101 0.000 2.464 28 K HA 0.520 4.840 4.320 0.000 0.000 0.252 28 K C -0.404 176.147 176.600 -0.083 0.000 1.000 28 K CA -0.388 55.882 56.287 -0.028 0.000 0.951 28 K CB 1.631 34.137 32.500 0.010 0.000 1.183 28 K HN 0.661 nan 8.250 nan 0.000 0.445 29 V N -0.724 119.166 119.914 -0.040 0.000 3.211 29 V HA 0.553 4.673 4.120 0.000 0.000 0.319 29 V C 0.189 176.380 176.094 0.161 0.000 1.096 29 V CA -0.929 61.344 62.300 -0.045 0.000 1.029 29 V CB 0.750 32.562 31.823 -0.018 0.000 1.137 29 V HN 0.523 nan 8.190 nan 0.000 0.453 30 W N -0.324 120.978 121.300 0.002 0.000 1.779 30 W HA 0.639 5.299 4.660 0.000 0.000 0.409 30 W C 1.212 177.751 176.519 0.034 0.000 1.812 30 W CA 0.356 57.709 57.345 0.013 0.000 1.994 30 W CB 0.700 30.163 29.460 0.005 0.000 1.415 30 W HN 0.503 nan 8.180 nan 0.000 0.745 31 V N -1.238 118.829 119.914 0.256 0.000 3.041 31 V HA -0.011 4.109 4.120 0.000 0.000 0.243 31 V C 1.060 177.199 176.094 0.076 0.000 1.684 31 V CA 1.083 63.470 62.300 0.145 0.000 1.063 31 V CB -0.260 31.628 31.823 0.108 0.000 0.978 31 V HN 0.452 nan 8.190 nan 0.000 0.413 32 V N -0.405 119.513 119.914 0.006 0.000 0.481 32 V HA -0.413 3.707 4.120 0.000 0.000 0.092 32 V C 1.134 177.213 176.094 -0.026 0.000 2.400 32 V CA 3.095 65.369 62.300 -0.042 0.000 3.646 32 V CB -1.442 30.377 31.823 -0.007 0.000 0.927 32 V HN 0.996 nan 8.190 nan 0.000 0.973 33 E N -1.690 118.513 120.200 0.005 0.000 3.454 33 E HA -0.232 4.118 4.350 0.000 0.000 0.262 33 E C 0.912 177.510 176.600 -0.003 0.000 1.466 33 E CA 2.365 58.769 56.400 0.006 0.000 2.118 33 E CB -1.690 28.010 29.700 0.000 0.000 2.041 33 E HN 1.026 nan 8.360 nan 0.000 0.490 34 G N -1.398 107.399 108.800 -0.006 0.000 2.662 34 G HA2 0.014 3.974 3.960 0.000 0.000 0.215 34 G HA3 0.014 3.974 3.960 0.000 0.000 0.215 34 G C 0.867 175.756 174.900 -0.018 0.000 1.310 34 G CA 0.961 46.056 45.100 -0.009 0.000 0.849 34 G HN 0.343 nan 8.290 nan 0.000 0.568 35 S N 0.510 116.196 115.700 -0.023 0.000 2.601 35 S HA 0.345 4.815 4.470 0.000 0.000 0.244 35 S C 0.560 175.134 174.600 -0.043 0.000 1.001 35 S CA -0.392 57.789 58.200 -0.031 0.000 0.984 35 S CB 0.410 63.595 63.200 -0.025 0.000 0.842 35 S HN 0.132 nan 8.310 nan 0.000 0.474 36 K N 2.315 122.688 120.400 -0.046 0.000 2.762 36 K HA 0.439 4.759 4.320 0.000 0.000 0.292 36 K C 0.797 177.338 176.600 -0.098 0.000 1.008 36 K CA -0.393 55.859 56.287 -0.059 0.000 1.142 36 K CB 0.258 32.735 32.500 -0.038 0.000 1.490 36 K HN 0.198 nan 8.250 nan 0.000 0.581 37 K N -0.494 119.837 120.400 -0.116 0.000 2.575 37 K HA 0.115 4.435 4.320 0.000 0.000 0.160 37 K C -0.361 176.135 176.600 -0.174 0.000 1.410 37 K CA -0.254 55.906 56.287 -0.212 0.000 1.112 37 K CB -0.004 32.318 32.500 -0.297 0.000 1.247 37 K HN 0.364 nan 8.250 nan 0.000 0.510 38 R N 0.875 121.334 120.500 -0.068 0.000 2.829 38 R HA 0.059 4.399 4.340 0.000 0.000 0.267 38 R C -0.423 175.910 176.300 0.055 0.000 0.985 38 R CA -0.228 55.868 56.100 -0.007 0.000 1.128 38 R CB 0.051 30.360 30.300 0.015 0.000 1.010 38 R HN -0.038 nan 8.270 nan 0.000 0.449 39 L N 1.345 122.627 121.223 0.099 0.000 2.280 39 L HA 0.215 4.555 4.340 0.000 0.000 0.287 39 L C 0.032 176.981 176.870 0.131 0.000 1.023 39 L CA 0.182 55.126 54.840 0.173 0.000 0.819 39 L CB 1.493 43.658 42.059 0.176 0.000 1.212 39 L HN 0.522 nan 8.230 nan 0.000 0.420 40 Q N 2.262 122.152 119.800 0.151 0.000 2.274 40 Q HA 0.697 5.037 4.340 0.000 0.000 0.256 40 Q C -0.434 175.658 176.000 0.153 0.000 0.927 40 Q CA -0.588 55.300 55.803 0.140 0.000 0.939 40 Q CB 1.484 30.320 28.738 0.164 0.000 1.201 40 Q HN 0.782 nan 8.270 nan 0.000 0.426 41 A N 3.192 126.090 122.820 0.130 0.000 2.304 41 A HA 0.506 4.826 4.320 0.000 0.000 0.271 41 A C -1.006 176.716 177.584 0.230 0.000 1.091 41 A CA -0.172 51.951 52.037 0.142 0.000 0.812 41 A CB 0.415 19.468 19.000 0.089 0.000 1.056 41 A HN 0.763 nan 8.150 nan 0.000 0.489 42 F N 0.435 120.446 119.950 0.101 0.000 2.946 42 F HA 0.229 4.756 4.527 0.000 0.000 0.375 42 F C -0.025 175.877 175.800 0.170 0.000 1.320 42 F CA -0.365 57.738 58.000 0.172 0.000 1.181 42 F CB 0.636 39.836 39.000 0.332 0.000 2.051 42 F HN 0.645 nan 8.300 nan 0.000 0.622 43 E N 2.058 122.380 120.200 0.204 0.000 2.299 43 E HA 0.474 4.824 4.350 0.000 0.000 0.272 43 E C 0.089 176.802 176.600 0.188 0.000 1.043 43 E CA 0.491 57.000 56.400 0.181 0.000 0.895 43 E CB 1.059 30.806 29.700 0.079 0.000 1.011 43 E HN 0.787 nan 8.360 nan 0.000 0.432 44 G N 2.085 111.039 108.800 0.257 0.000 3.137 44 G HA2 0.482 4.442 3.960 0.000 0.000 0.196 44 G HA3 0.482 4.442 3.960 0.000 0.000 0.196 44 G C -1.163 173.804 174.900 0.111 0.000 1.135 44 G CA -0.256 44.975 45.100 0.219 0.000 0.803 44 G HN 0.341 nan 8.290 nan 0.000 0.619 45 V N 1.562 121.525 119.914 0.081 0.000 2.614 45 V HA 0.317 4.437 4.120 0.000 0.000 0.281 45 V C 0.121 176.179 176.094 -0.060 0.000 1.031 45 V CA -0.724 61.567 62.300 -0.015 0.000 0.899 45 V CB 1.150 32.956 31.823 -0.028 0.000 1.037 45 V HN 0.994 nan 8.190 nan 0.000 0.456 46 V N 4.490 124.307 119.914 -0.162 0.000 2.584 46 V HA 0.153 4.273 4.120 0.000 0.000 0.303 46 V C 1.123 177.112 176.094 -0.175 0.000 1.035 46 V CA 0.942 63.101 62.300 -0.235 0.000 1.172 46 V CB -0.256 31.232 31.823 -0.559 0.000 0.896 46 V HN 0.842 nan 8.190 nan 0.000 0.486 47 I N 1.645 122.149 120.570 -0.110 0.000 3.570 47 I HA 0.677 4.847 4.170 0.000 0.000 0.270 47 I C 1.157 177.198 176.117 -0.127 0.000 1.162 47 I CA 0.487 61.727 61.300 -0.099 0.000 1.413 47 I CB 0.104 38.091 38.000 -0.021 0.000 1.437 47 I HN 0.708 nan 8.210 nan 0.000 0.457 48 A N 1.544 124.337 122.820 -0.044 0.000 2.352 48 A HA 0.863 5.183 4.320 0.000 0.000 0.299 48 A C -0.674 176.904 177.584 -0.011 0.000 1.160 48 A CA -0.607 51.411 52.037 -0.032 0.000 0.933 48 A CB 1.698 20.793 19.000 0.158 0.000 1.387 48 A HN 0.391 nan 8.150 nan 0.000 0.487 49 I N -1.189 119.403 120.570 0.035 0.000 2.785 49 I HA 0.272 4.442 4.170 0.000 0.000 0.293 49 I C 0.867 177.053 176.117 0.114 0.000 1.446 49 I CA -0.881 60.464 61.300 0.074 0.000 1.028 49 I CB 1.672 39.689 38.000 0.028 0.000 1.349 49 I HN 1.048 nan 8.210 nan 0.000 0.438 50 R N 4.712 125.315 120.500 0.172 0.000 2.132 50 R HA -0.050 4.290 4.340 0.000 0.000 0.134 50 R C -0.110 176.259 176.300 0.116 0.000 0.590 50 R CA 1.156 57.350 56.100 0.156 0.000 1.508 50 R CB -0.567 29.841 30.300 0.181 0.000 0.504 50 R HN 0.708 nan 8.270 nan 0.000 0.650 51 N N 0.439 119.205 118.700 0.110 0.000 2.765 51 N HA -0.095 4.645 4.740 0.000 0.000 0.254 51 N C -1.160 174.406 175.510 0.093 0.000 1.094 51 N CA 0.841 53.946 53.050 0.091 0.000 0.680 51 N CB -0.384 38.148 38.487 0.074 0.000 0.902 51 N HN 0.490 nan 8.380 nan 0.000 0.557 52 R N -0.356 120.210 120.500 0.110 0.000 2.470 52 R HA 0.372 4.712 4.340 0.000 0.000 0.354 52 R C 1.161 177.537 176.300 0.126 0.000 1.058 52 R CA 0.238 56.413 56.100 0.124 0.000 1.183 52 R CB -0.081 30.311 30.300 0.153 0.000 1.398 52 R HN 0.550 nan 8.270 nan 0.000 0.679 53 G N 1.281 110.140 108.800 0.098 0.000 2.582 53 G HA2 -0.426 3.534 3.960 0.000 0.000 0.288 53 G HA3 -0.426 3.534 3.960 0.000 0.000 0.288 53 G C 0.969 175.917 174.900 0.081 0.000 1.247 53 G CA 0.375 45.509 45.100 0.056 0.000 0.972 53 G HN 0.325 nan 8.290 nan 0.000 0.557 54 L N 1.226 122.379 121.223 -0.117 0.000 2.034 54 L HA -0.064 4.276 4.340 0.000 0.000 0.217 54 L C 1.715 178.602 176.870 0.028 0.000 1.077 54 L CA 2.685 57.439 54.840 -0.143 0.000 0.769 54 L CB -0.975 40.837 42.059 -0.411 0.000 0.890 54 L HN 0.643 nan 8.230 nan 0.000 0.435 55 H N 0.933 120.081 119.070 0.129 0.000 3.015 55 H HA 0.437 4.993 4.556 0.000 0.000 0.268 55 H C -0.207 175.174 175.328 0.089 0.000 1.113 55 H CA 0.101 56.203 56.048 0.089 0.000 1.479 55 H CB 0.016 29.812 29.762 0.056 0.000 1.493 55 H HN 0.248 nan 8.280 nan 0.000 0.486 56 S N 1.340 117.126 115.700 0.143 0.000 2.536 56 S HA 0.697 5.167 4.470 0.000 0.000 0.271 56 S C -0.387 174.259 174.600 0.077 0.000 1.134 56 S CA -0.662 57.588 58.200 0.083 0.000 0.897 56 S CB 2.467 65.647 63.200 -0.033 0.000 1.094 56 S HN 0.817 nan 8.310 nan 0.000 0.473 57 A N 1.282 124.197 122.820 0.158 0.000 2.387 57 A HA 0.953 5.273 4.320 0.000 0.000 0.298 57 A C -0.612 177.262 177.584 0.484 0.000 1.165 57 A CA -0.587 51.574 52.037 0.207 0.000 0.814 57 A CB 0.745 19.831 19.000 0.143 0.000 1.357 57 A HN 0.791 nan 8.150 nan 0.000 0.443 58 F N -0.534 119.492 119.950 0.127 0.000 2.522 58 F HA 0.170 4.697 4.527 0.000 0.000 0.275 58 F C 0.342 176.200 175.800 0.096 0.000 0.890 58 F CA 0.771 58.897 58.000 0.211 0.000 1.157 58 F CB 0.469 39.714 39.000 0.408 0.000 1.117 58 F HN 0.547 nan 8.300 nan 0.000 0.787 59 T N 1.748 116.418 114.554 0.193 0.000 2.340 59 T HA -0.084 4.266 4.350 0.000 0.000 0.534 59 T C -0.879 173.845 174.700 0.041 0.000 0.845 59 T CA -0.370 61.760 62.100 0.049 0.000 2.838 59 T CB -1.779 67.146 68.868 0.096 0.000 1.755 59 T HN 0.037 nan 8.240 nan 0.000 0.500 60 V N 4.084 123.991 119.914 -0.012 0.000 2.444 60 V HA 0.542 4.662 4.120 0.000 0.000 0.294 60 V C 0.525 176.687 176.094 0.113 0.000 1.022 60 V CA -1.036 61.307 62.300 0.073 0.000 0.850 60 V CB 1.955 33.910 31.823 0.219 0.000 0.992 60 V HN 0.588 nan 8.190 nan 0.000 0.426 61 R N 3.113 123.669 120.500 0.093 0.000 2.390 61 R HA 0.409 4.749 4.340 0.000 0.000 0.291 61 R C 0.542 176.921 176.300 0.132 0.000 1.070 61 R CA -0.127 56.028 56.100 0.092 0.000 1.014 61 R CB 1.438 31.754 30.300 0.027 0.000 1.007 61 R HN 0.829 nan 8.270 nan 0.000 0.466 62 K N 1.816 122.290 120.400 0.124 0.000 2.606 62 K HA 0.218 4.538 4.320 0.000 0.000 0.199 62 K C -0.232 176.368 176.600 -0.000 0.000 1.403 62 K CA -0.025 56.299 56.287 0.062 0.000 1.011 62 K CB 0.668 33.166 32.500 -0.003 0.000 1.623 62 K HN 0.537 nan 8.250 nan 0.000 0.512 63 I N 2.363 122.932 120.570 -0.001 0.000 6.681 63 I HA -0.262 3.908 4.170 0.000 0.000 0.126 63 I C -0.176 175.918 176.117 -0.038 0.000 1.829 63 I CA -0.322 60.969 61.300 -0.014 0.000 2.038 63 I CB -1.379 36.613 38.000 -0.012 0.000 3.527 63 I HN 0.234 nan 8.210 nan 0.000 0.169 64 S N 2.425 118.093 115.700 -0.053 0.000 2.229 64 S HA 0.081 4.551 4.470 0.000 0.000 0.221 64 S C 0.767 175.341 174.600 -0.043 0.000 1.316 64 S CA 0.092 58.250 58.200 -0.071 0.000 1.002 64 S CB 0.108 63.255 63.200 -0.087 0.000 0.854 64 S HN 0.711 nan 8.310 nan 0.000 0.451 65 N N 1.601 120.278 118.700 -0.039 0.000 2.374 65 N HA 0.302 5.042 4.740 0.000 0.000 0.298 65 N C 0.864 176.363 175.510 -0.018 0.000 1.273 65 N CA 0.620 53.654 53.050 -0.025 0.000 1.093 65 N CB -0.795 37.680 38.487 -0.021 0.000 1.486 65 N HN 0.770 nan 8.380 nan 0.000 0.488 66 G N 0.576 109.367 108.800 -0.016 0.000 3.444 66 G HA2 -0.326 3.634 3.960 0.000 0.000 0.222 66 G HA3 -0.326 3.634 3.960 0.000 0.000 0.222 66 G C -0.009 174.885 174.900 -0.010 0.000 1.358 66 G CA -0.077 45.017 45.100 -0.012 0.000 0.880 66 G HN 0.499 nan 8.290 nan 0.000 0.555 67 E N 1.575 121.769 120.200 -0.009 0.000 2.283 67 E HA 0.505 4.855 4.350 0.000 0.000 0.271 67 E C 0.479 177.076 176.600 -0.005 0.000 1.031 67 E CA 0.095 56.492 56.400 -0.005 0.000 0.868 67 E CB 1.363 31.062 29.700 -0.002 0.000 1.094 67 E HN 0.554 nan 8.360 nan 0.000 0.401 68 G N 0.611 109.411 108.800 -0.000 0.000 2.338 68 G HA2 0.434 4.394 3.960 0.000 0.000 0.298 68 G HA3 0.434 4.394 3.960 0.000 0.000 0.298 68 G C -0.070 174.843 174.900 0.022 0.000 1.140 68 G CA -0.473 44.631 45.100 0.006 0.000 0.860 68 G HN 0.263 nan 8.290 nan 0.000 0.470 69 V N 0.054 119.995 119.914 0.045 0.000 2.850 69 V HA 0.846 4.966 4.120 0.000 0.000 0.315 69 V C -0.411 175.757 176.094 0.124 0.000 1.064 69 V CA -1.203 61.151 62.300 0.090 0.000 0.979 69 V CB 2.038 33.945 31.823 0.141 0.000 1.039 69 V HN 0.741 nan 8.190 nan 0.000 0.452 70 E N 1.276 121.531 120.200 0.092 0.000 2.274 70 E HA 0.524 4.874 4.350 0.000 0.000 0.269 70 E C -1.219 175.329 176.600 -0.087 0.000 0.891 70 E CA -0.695 55.723 56.400 0.030 0.000 0.784 70 E CB 2.162 31.862 29.700 -0.001 0.000 1.225 70 E HN 0.815 nan 8.360 nan 0.000 0.412 71 R N 2.807 123.143 120.500 -0.273 0.000 2.494 71 R HA 0.403 4.743 4.340 0.000 0.000 0.305 71 R C -0.815 175.102 176.300 -0.639 0.000 0.959 71 R CA -0.607 55.124 56.100 -0.615 0.000 0.864 71 R CB 1.446 30.977 30.300 -1.281 0.000 1.159 71 R HN 0.305 nan 8.270 nan 0.000 0.446 72 V N 2.504 122.147 119.914 -0.451 0.000 2.184 72 V HA 0.418 4.538 4.120 0.000 0.000 0.262 72 V C -0.168 175.794 176.094 -0.220 0.000 1.209 72 V CA -0.912 61.246 62.300 -0.236 0.000 1.070 72 V CB -0.711 31.054 31.823 -0.096 0.000 1.244 72 V HN 0.479 nan 8.190 nan 0.000 0.477 73 F N 1.640 121.542 119.950 -0.080 0.000 2.628 73 F HA 0.267 4.794 4.527 0.000 0.000 0.346 73 F C 1.326 176.973 175.800 -0.254 0.000 1.188 73 F CA 0.331 58.178 58.000 -0.254 0.000 1.376 73 F CB 0.414 39.096 39.000 -0.530 0.000 1.104 73 F HN 0.393 nan 8.300 nan 0.000 0.616 74 Q N 1.830 121.584 119.800 -0.078 0.000 2.842 74 Q HA 0.147 4.487 4.340 0.000 0.000 0.323 74 Q C 1.157 177.000 176.000 -0.261 0.000 1.111 74 Q CA -0.007 55.728 55.803 -0.112 0.000 1.047 74 Q CB 0.369 29.080 28.738 -0.046 0.000 1.280 74 Q HN 0.871 nan 8.270 nan 0.000 0.475 75 T N -0.142 114.135 114.554 -0.462 0.000 2.708 75 T HA -0.253 4.097 4.350 0.000 0.000 0.227 75 T C 0.809 175.209 174.700 -0.500 0.000 1.277 75 T CA 2.070 63.792 62.100 -0.629 0.000 1.075 75 T CB -0.477 68.056 68.868 -0.558 0.000 0.791 75 T HN 0.562 nan 8.240 nan 0.000 0.495 76 H N 1.242 120.215 119.070 -0.161 0.000 2.672 76 H HA 0.635 5.191 4.556 0.000 0.000 0.262 76 H C 0.149 175.388 175.328 -0.149 0.000 1.577 76 H CA -0.173 55.788 56.048 -0.146 0.000 1.183 76 H CB -0.204 29.491 29.762 -0.111 0.000 1.546 76 H HN 0.269 nan 8.280 nan 0.000 0.502 77 S N 1.049 116.675 115.700 -0.123 0.000 2.473 77 S HA 0.293 4.763 4.470 0.000 0.000 0.307 77 S C -1.748 172.703 174.600 -0.249 0.000 1.094 77 S CA -1.602 56.510 58.200 -0.146 0.000 1.070 77 S CB 1.614 64.728 63.200 -0.142 0.000 1.019 77 S HN -0.011 nan 8.310 nan 0.000 0.480 78 P HA -0.145 nan 4.420 nan 0.000 0.218 78 P C 1.445 178.232 177.300 -0.856 0.000 1.146 78 P CA 1.200 64.034 63.100 -0.443 0.000 0.820 78 P CB -0.111 31.406 31.700 -0.305 0.000 0.778 79 V N -3.915 115.615 119.914 -0.639 0.000 2.871 79 V HA -0.092 4.028 4.120 0.000 0.000 0.256 79 V C 2.009 177.770 176.094 -0.556 0.000 1.082 79 V CA 1.239 63.142 62.300 -0.661 0.000 1.105 79 V CB -1.303 30.398 31.823 -0.204 0.000 0.713 79 V HN -0.012 nan 8.190 nan 0.000 0.473 80 V N 0.764 120.395 119.914 -0.472 0.000 2.427 80 V HA -0.126 3.994 4.120 0.000 0.000 0.248 80 V C 1.628 177.469 176.094 -0.421 0.000 1.051 80 V CA 2.367 64.392 62.300 -0.459 0.000 1.048 80 V CB -0.527 31.017 31.823 -0.464 0.000 0.666 80 V HN 0.995 nan 8.190 nan 0.000 0.456 81 D N -0.105 120.033 120.400 -0.435 0.000 3.417 81 D HA -0.236 4.404 4.640 0.000 0.000 0.163 81 D C 0.507 176.687 176.300 -0.200 0.000 1.070 81 D CA 1.891 55.703 54.000 -0.313 0.000 1.047 81 D CB -1.035 39.595 40.800 -0.284 0.000 0.514 81 D HN 0.731 nan 8.370 nan 0.000 0.532 82 S N 0.062 115.687 115.700 -0.126 0.000 2.600 82 S HA 0.447 4.917 4.470 0.000 0.000 0.265 82 S C 0.393 174.934 174.600 -0.098 0.000 1.325 82 S CA -0.249 57.903 58.200 -0.081 0.000 1.002 82 S CB 1.620 64.803 63.200 -0.028 0.000 0.921 82 S HN 0.797 nan 8.310 nan 0.000 0.554 83 I N 1.216 121.756 120.570 -0.050 0.000 2.612 83 I HA 0.225 4.395 4.170 0.000 0.000 0.273 83 I C -0.078 176.068 176.117 0.049 0.000 1.266 83 I CA -0.015 61.282 61.300 -0.006 0.000 1.125 83 I CB 1.053 39.046 38.000 -0.012 0.000 1.382 83 I HN 0.844 nan 8.210 nan 0.000 0.463 84 S N 4.035 119.778 115.700 0.071 0.000 2.562 84 S HA 0.402 4.872 4.470 0.000 0.000 0.256 84 S C 0.585 175.264 174.600 0.130 0.000 1.248 84 S CA 0.782 59.029 58.200 0.079 0.000 0.988 84 S CB 1.432 64.673 63.200 0.068 0.000 1.035 84 S HN 0.705 nan 8.310 nan 0.000 0.548 85 V N -0.544 119.435 119.914 0.109 0.000 3.264 85 V HA 0.278 4.398 4.120 0.000 0.000 0.262 85 V C 0.865 177.001 176.094 0.070 0.000 1.616 85 V CA 1.101 63.475 62.300 0.122 0.000 1.033 85 V CB -0.606 31.286 31.823 0.116 0.000 0.865 85 V HN 0.973 nan 8.190 nan 0.000 0.420 86 K N 1.289 121.724 120.400 0.057 0.000 5.335 86 K HA -0.306 4.014 4.320 0.000 0.000 0.272 86 K C 0.752 177.367 176.600 0.025 0.000 0.665 86 K CA 2.580 58.890 56.287 0.039 0.000 0.885 86 K CB -0.928 31.597 32.500 0.041 0.000 0.784 86 K HN 0.600 nan 8.250 nan 0.000 0.859 87 R N 1.565 122.074 120.500 0.015 0.000 2.387 87 R HA 0.300 4.640 4.340 0.000 0.000 0.314 87 R C -0.787 175.506 176.300 -0.012 0.000 0.958 87 R CA -0.660 55.442 56.100 0.003 0.000 0.846 87 R CB 0.826 31.127 30.300 0.000 0.000 1.147 87 R HN 0.455 nan 8.270 nan 0.000 0.447 88 R N 2.453 122.946 120.500 -0.011 0.000 2.368 88 R HA 0.584 4.924 4.340 0.000 0.000 0.302 88 R C -0.644 175.640 176.300 -0.026 0.000 1.002 88 R CA -0.723 55.363 56.100 -0.024 0.000 0.929 88 R CB 1.787 32.081 30.300 -0.010 0.000 1.073 88 R HN 0.629 nan 8.270 nan 0.000 0.464 89 G N 0.667 109.444 108.800 -0.039 0.000 2.569 89 G HA2 0.594 4.554 3.960 0.000 0.000 0.300 89 G HA3 0.594 4.554 3.960 0.000 0.000 0.300 89 G C -1.374 173.510 174.900 -0.027 0.000 1.269 89 G CA -1.012 44.071 45.100 -0.029 0.000 0.959 89 G HN 0.765 nan 8.290 nan 0.000 0.478 90 A N 0.165 122.977 122.820 -0.014 0.000 2.289 90 A HA 0.632 4.952 4.320 0.000 0.000 0.298 90 A C 0.431 178.015 177.584 0.001 0.000 1.208 90 A CA -0.419 51.612 52.037 -0.009 0.000 0.845 90 A CB 1.264 20.261 19.000 -0.005 0.000 1.125 90 A HN 0.831 nan 8.150 nan 0.000 0.517 91 V N 2.391 122.306 119.914 0.001 0.000 3.058 91 V HA 0.287 4.407 4.120 0.000 0.000 0.233 91 V C 1.153 177.255 176.094 0.014 0.000 1.255 91 V CA 0.673 62.990 62.300 0.028 0.000 1.267 91 V CB -0.451 31.391 31.823 0.031 0.000 1.049 91 V HN 1.083 nan 8.190 nan 0.000 0.486 92 R N 0.742 121.236 120.500 -0.009 0.000 3.157 92 R HA -0.181 4.159 4.340 0.000 0.000 0.259 92 R C -0.608 175.668 176.300 -0.039 0.000 1.018 92 R CA 0.623 56.707 56.100 -0.026 0.000 0.678 92 R CB -0.970 29.310 30.300 -0.032 0.000 1.225 92 R HN 0.436 nan 8.270 nan 0.000 0.408 93 K N -1.347 119.035 120.400 -0.029 0.000 2.660 93 K HA 0.522 4.842 4.320 0.000 0.000 0.285 93 K C -0.147 176.428 176.600 -0.042 0.000 0.997 93 K CA 0.120 56.384 56.287 -0.038 0.000 0.861 93 K CB 0.952 33.445 32.500 -0.011 0.000 1.469 93 K HN 0.099 nan 8.250 nan 0.000 0.395 94 A N 1.280 124.062 122.820 -0.063 0.000 1.871 94 A HA 0.250 4.570 4.320 0.000 0.000 0.211 94 A C -0.214 177.288 177.584 -0.136 0.000 1.207 94 A CA 1.212 53.201 52.037 -0.079 0.000 0.620 94 A CB -0.080 18.880 19.000 -0.067 0.000 0.860 94 A HN 0.334 nan 8.150 nan 0.000 0.450 95 K N -0.308 119.966 120.400 -0.209 0.000 2.323 95 K HA 0.606 4.926 4.320 0.000 0.000 0.259 95 K C -1.096 175.318 176.600 -0.310 0.000 0.947 95 K CA -0.201 55.816 56.287 -0.449 0.000 0.819 95 K CB 1.538 33.503 32.500 -0.891 0.000 1.109 95 K HN 0.086 nan 8.250 nan 0.000 0.429 96 L N 4.108 125.180 121.223 -0.251 0.000 3.036 96 L HA 0.262 4.602 4.340 0.000 0.000 0.237 96 L C 0.360 177.161 176.870 -0.116 0.000 1.319 96 L CA 0.231 55.020 54.840 -0.085 0.000 1.112 96 L CB -0.764 41.180 42.059 -0.191 0.000 1.480 96 L HN 0.759 nan 8.230 nan 0.000 0.506 97 Y N -1.375 118.952 120.300 0.045 0.000 2.403 97 Y HA -0.326 4.224 4.550 0.000 0.000 0.291 97 Y C 2.186 178.089 175.900 0.006 0.000 1.143 97 Y CA 0.797 58.902 58.100 0.008 0.000 1.257 97 Y CB -0.375 38.111 38.460 0.043 0.000 0.984 97 Y HN 0.522 nan 8.280 nan 0.000 0.550 98 Y N -1.783 118.586 120.300 0.114 0.000 2.373 98 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 98 Y C 1.826 177.752 175.900 0.043 0.000 1.129 98 Y CA 0.484 58.621 58.100 0.063 0.000 1.226 98 Y CB -0.738 37.738 38.460 0.027 0.000 1.000 98 Y HN 0.040 nan 8.280 nan 0.000 0.549 99 L N 0.850 121.547 121.223 -0.878 0.000 2.622 99 L HA 0.010 4.350 4.340 0.000 0.000 0.233 99 L C 1.594 178.318 176.870 -0.244 0.000 1.156 99 L CA 0.865 55.302 54.840 -0.671 0.000 0.866 99 L CB -0.770 40.873 42.059 -0.693 0.000 0.980 99 L HN 0.303 nan 8.230 nan 0.000 0.448 100 R N 1.533 121.958 120.500 -0.125 0.000 1.860 100 R HA -0.138 4.202 4.340 0.000 0.000 0.139 100 R C 0.294 176.574 176.300 -0.035 0.000 0.745 100 R CA 0.812 56.886 56.100 -0.042 0.000 1.556 100 R CB -0.591 29.711 30.300 0.004 0.000 0.584 100 R HN 0.202 nan 8.270 nan 0.000 0.653 101 E N 1.470 121.665 120.200 -0.008 0.000 2.351 101 E HA -0.061 4.289 4.350 0.000 0.000 0.241 101 E C 0.202 176.801 176.600 -0.001 0.000 1.243 101 E CA 0.492 56.891 56.400 -0.001 0.000 0.963 101 E CB 0.019 29.726 29.700 0.012 0.000 1.042 101 E HN 0.211 nan 8.360 nan 0.000 0.468 102 R N 1.321 121.813 120.500 -0.013 0.000 5.102 102 R HA 0.269 4.609 4.340 0.000 0.000 0.103 102 R C -0.206 176.090 176.300 -0.008 0.000 0.765 102 R CA 0.860 56.954 56.100 -0.011 0.000 0.959 102 R CB -0.317 29.962 30.300 -0.035 0.000 1.436 102 R HN 0.573 nan 8.270 nan 0.000 0.396 103 T N -0.075 114.470 114.554 -0.015 0.000 0.541 103 T HA -0.108 4.242 4.350 0.000 0.000 0.774 103 T C 0.478 175.173 174.700 -0.009 0.000 0.992 103 T CA 0.238 62.331 62.100 -0.011 0.000 4.077 103 T CB -0.939 67.926 68.868 -0.006 0.000 2.303 103 T HN 0.604 nan 8.240 nan 0.000 0.398 104 G N 0.642 109.437 108.800 -0.008 0.000 2.765 104 G HA2 0.219 4.179 3.960 0.000 0.000 0.230 104 G HA3 0.219 4.179 3.960 0.000 0.000 0.230 104 G C 0.909 175.808 174.900 -0.002 0.000 1.238 104 G CA 0.855 45.952 45.100 -0.006 0.000 0.854 104 G HN 1.097 nan 8.290 nan 0.000 0.579 105 K N -0.147 120.253 120.400 -0.000 0.000 9.127 105 K HA -0.353 3.967 4.320 0.000 0.000 0.501 105 K C 2.190 178.795 176.600 0.008 0.000 0.371 105 K CA 2.575 58.864 56.287 0.004 0.000 1.951 105 K CB -1.869 30.634 32.500 0.004 0.000 0.721 105 K HN 1.134 nan 8.250 nan 0.000 1.023 106 A N 0.472 123.297 122.820 0.009 0.000 2.167 106 A HA 0.327 4.647 4.320 0.000 0.000 0.214 106 A C 2.121 179.714 177.584 0.015 0.000 1.151 106 A CA 2.045 54.092 52.037 0.017 0.000 0.735 106 A CB -0.207 18.802 19.000 0.017 0.000 0.802 106 A HN 0.554 nan 8.150 nan 0.000 0.467 107 A N -0.516 122.303 122.820 -0.001 0.000 1.993 107 A HA 0.242 4.562 4.320 0.000 0.000 0.207 107 A C 1.157 178.734 177.584 -0.012 0.000 1.224 107 A CA -0.311 51.714 52.037 -0.020 0.000 0.749 107 A CB -0.155 18.825 19.000 -0.033 0.000 0.884 107 A HN 0.398 nan 8.150 nan 0.000 0.467 108 R N 0.417 120.915 120.500 -0.003 0.000 3.411 108 R HA -0.101 4.239 4.340 0.000 0.000 0.241 108 R C -1.043 175.260 176.300 0.006 0.000 0.689 108 R CA 0.616 56.716 56.100 0.000 0.000 1.022 108 R CB -0.571 29.732 30.300 0.005 0.000 0.958 108 R HN 0.453 nan 8.270 nan 0.000 0.361 109 I N 4.551 125.120 120.570 -0.003 0.000 2.307 109 I HA 0.108 4.278 4.170 0.000 0.000 0.289 109 I C -0.061 176.057 176.117 0.001 0.000 1.021 109 I CA -0.926 60.375 61.300 0.002 0.000 1.224 109 I CB 1.304 39.294 38.000 -0.016 0.000 1.376 109 I HN 0.246 nan 8.210 nan 0.000 0.470 110 K N 5.463 125.868 120.400 0.008 0.000 2.453 110 K HA 0.006 4.326 4.320 0.000 0.000 0.280 110 K C 0.189 176.788 176.600 -0.002 0.000 1.045 110 K CA -0.131 56.158 56.287 0.004 0.000 1.059 110 K CB 0.001 32.505 32.500 0.006 0.000 0.901 110 K HN 0.456 nan 8.250 nan 0.000 0.475 111 E N 2.021 122.218 120.200 -0.004 0.000 2.461 111 E HA -0.087 4.263 4.350 0.000 0.000 0.263 111 E C 0.760 177.356 176.600 -0.007 0.000 1.143 111 E CA 0.064 56.460 56.400 -0.007 0.000 0.994 111 E CB 0.412 30.109 29.700 -0.005 0.000 0.973 111 E HN 0.475 nan 8.360 nan 0.000 0.457 112 R N 0.950 121.445 120.500 -0.009 0.000 2.089 112 R HA 0.096 4.436 4.340 0.000 0.000 0.222 112 R C 0.101 176.399 176.300 -0.004 0.000 1.151 112 R CA 1.090 57.185 56.100 -0.008 0.000 0.908 112 R CB -0.462 29.832 30.300 -0.010 0.000 0.813 112 R HN 0.711 nan 8.270 nan 0.000 0.440 113 L N 0.882 122.104 121.223 -0.003 0.000 2.648 113 L HA -0.212 4.128 4.340 0.000 0.000 0.643 113 L C -1.377 175.493 176.870 -0.000 0.000 1.007 113 L CA 0.328 55.168 54.840 -0.001 0.000 1.346 113 L CB -0.720 41.339 42.059 -0.001 0.000 1.929 113 L HN 0.611 nan 8.230 nan 0.000 0.915 114 N N 0.000 118.701 118.700 0.001 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.051 53.050 0.001 0.000 0.885 114 N CB 0.000 38.489 38.487 0.003 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667