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 2qbk_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 0.007 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 N N 1.643 120.346 118.700 0.005 0.000 2.309 2 N HA 0.026 4.766 4.740 0.000 0.000 0.182 2 N C 1.652 177.162 175.510 -0.001 0.000 1.018 2 N CA 1.716 54.767 53.050 0.002 0.000 0.876 2 N CB -0.224 38.264 38.487 0.002 0.000 0.972 2 N HN 0.541 nan 8.380 nan 0.000 0.434 3 I N 0.196 120.766 120.570 0.001 0.000 2.400 3 I HA 0.026 4.196 4.170 0.000 0.000 0.248 3 I C 0.900 177.015 176.117 -0.002 0.000 1.109 3 I CA 0.565 61.864 61.300 -0.001 0.000 1.425 3 I CB -0.342 37.659 38.000 0.001 0.000 1.094 3 I HN 0.041 nan 8.210 nan 0.000 0.425 4 I N 0.509 121.080 120.570 0.002 0.000 3.264 4 I HA -0.035 4.135 4.170 0.000 0.000 0.227 4 I C 1.862 177.975 176.117 -0.006 0.000 1.290 4 I CA -0.002 61.300 61.300 0.003 0.000 0.734 4 I CB -0.112 37.898 38.000 0.017 0.000 1.745 4 I HN 0.174 nan 8.210 nan 0.000 0.908 5 K N 0.106 120.499 120.400 -0.011 0.000 3.564 5 K HA -0.291 4.029 4.320 0.000 0.000 0.278 5 K C 1.458 178.034 176.600 -0.040 0.000 1.048 5 K CA 2.078 58.349 56.287 -0.027 0.000 1.109 5 K CB -0.853 31.639 32.500 -0.013 0.000 1.405 5 K HN 0.806 nan 8.250 nan 0.000 0.452 6 Q N 0.751 120.533 119.800 -0.031 0.000 2.084 6 Q HA 0.004 4.344 4.340 0.000 0.000 0.194 6 Q C 2.149 178.124 176.000 -0.042 0.000 0.969 6 Q CA 1.379 57.162 55.803 -0.033 0.000 0.829 6 Q CB -0.157 28.568 28.738 -0.021 0.000 0.904 6 Q HN 0.369 nan 8.270 nan 0.000 0.464 7 L N 1.853 123.057 121.223 -0.033 0.000 2.349 7 L HA -0.157 4.183 4.340 0.000 0.000 0.220 7 L C 2.225 179.060 176.870 -0.059 0.000 1.130 7 L CA 1.373 56.192 54.840 -0.035 0.000 0.791 7 L CB -0.485 41.563 42.059 -0.018 0.000 0.918 7 L HN 0.217 nan 8.230 nan 0.000 0.444 8 E N -0.015 120.139 120.200 -0.077 0.000 2.011 8 E HA -0.202 4.148 4.350 0.000 0.000 0.191 8 E C 2.083 178.582 176.600 -0.170 0.000 0.980 8 E CA 1.087 57.405 56.400 -0.136 0.000 0.814 8 E CB -0.296 29.314 29.700 -0.150 0.000 0.775 8 E HN 0.662 nan 8.360 nan 0.000 0.454 9 Q N 1.245 120.963 119.800 -0.137 0.000 2.297 9 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 9 Q C 1.827 177.761 176.000 -0.110 0.000 0.981 9 Q CA 1.479 57.202 55.803 -0.132 0.000 0.876 9 Q CB -0.332 28.355 28.738 -0.085 0.000 0.921 9 Q HN 0.302 nan 8.270 nan 0.000 0.446 10 E N 0.848 120.995 120.200 -0.088 0.000 2.268 10 E HA -0.184 4.166 4.350 0.000 0.000 0.195 10 E C 1.608 178.164 176.600 -0.073 0.000 0.995 10 E CA 1.032 57.393 56.400 -0.065 0.000 0.836 10 E CB 0.199 29.870 29.700 -0.048 0.000 0.763 10 E HN 0.593 nan 8.360 nan 0.000 0.491 11 Q N -0.629 119.106 119.800 -0.107 0.000 2.353 11 Q HA 0.188 4.528 4.340 0.000 0.000 0.240 11 Q C 0.296 176.201 176.000 -0.158 0.000 0.868 11 Q CA -0.283 55.456 55.803 -0.107 0.000 0.944 11 Q CB 0.493 29.173 28.738 -0.097 0.000 1.104 11 Q HN 0.253 nan 8.270 nan 0.000 0.531 12 M N 3.287 122.721 119.600 -0.277 0.000 2.290 12 M HA -0.048 4.432 4.480 0.000 0.000 0.356 12 M C 0.353 176.588 176.300 -0.109 0.000 1.448 12 M CA 0.765 55.786 55.300 -0.466 0.000 0.993 12 M CB 0.209 32.525 32.600 -0.473 0.000 1.934 12 M HN 0.008 nan 8.290 nan 0.000 0.461 13 K N 3.715 124.207 120.400 0.153 0.000 2.098 13 K HA 0.290 4.610 4.320 0.000 0.000 0.244 13 K C -0.456 176.213 176.600 0.115 0.000 1.014 13 K CA -0.687 55.675 56.287 0.126 0.000 0.917 13 K CB 0.899 33.467 32.500 0.112 0.000 1.072 13 K HN 0.694 nan 8.250 nan 0.000 0.477 14 Q N 0.019 119.840 119.800 0.035 0.000 2.089 14 Q HA 0.056 4.396 4.340 0.000 0.000 0.248 14 Q C -0.873 175.113 176.000 -0.024 0.000 0.828 14 Q CA -0.042 55.767 55.803 0.010 0.000 1.102 14 Q CB 0.684 29.423 28.738 0.002 0.000 1.221 14 Q HN 0.719 nan 8.270 nan 0.000 0.455 15 D N 0.541 120.917 120.400 -0.040 0.000 2.342 15 D HA 0.012 4.652 4.640 0.000 0.000 0.221 15 D C -0.169 176.073 176.300 -0.097 0.000 1.101 15 D CA -0.034 53.929 54.000 -0.062 0.000 0.837 15 D CB 0.769 41.532 40.800 -0.062 0.000 0.938 15 D HN 0.120 nan 8.370 nan 0.000 0.508 16 V N -0.031 119.811 119.914 -0.120 0.000 2.370 16 V HA 0.601 4.721 4.120 0.000 0.000 0.279 16 V C -1.599 174.380 176.094 -0.192 0.000 1.029 16 V CA -1.326 60.855 62.300 -0.198 0.000 0.870 16 V CB 0.694 32.366 31.823 -0.250 0.000 0.984 16 V HN -0.028 nan 8.190 nan 0.000 0.451 17 P HA 0.279 nan 4.420 nan 0.000 0.323 17 P C 0.148 177.352 177.300 -0.160 0.000 1.309 17 P CA -0.391 62.621 63.100 -0.147 0.000 0.739 17 P CB 0.753 32.390 31.700 -0.106 0.000 1.454 18 S N -1.169 114.493 115.700 -0.064 0.000 2.549 18 S HA 0.278 4.748 4.470 0.000 0.000 0.283 18 S C -0.428 174.243 174.600 0.117 0.000 1.320 18 S CA -0.429 57.773 58.200 0.004 0.000 1.058 18 S CB -0.972 62.241 63.200 0.023 0.000 0.882 18 S HN 0.312 nan 8.310 nan 0.000 0.498 19 F N 2.647 122.539 119.950 -0.096 0.000 2.712 19 F HA 0.766 5.293 4.527 0.000 0.000 0.367 19 F C 0.355 176.099 175.800 -0.092 0.000 1.132 19 F CA -1.533 56.388 58.000 -0.132 0.000 1.066 19 F CB 1.928 40.808 39.000 -0.200 0.000 1.416 19 F HN 0.548 nan 8.300 nan 0.000 0.515 20 R N 0.703 121.130 120.500 -0.123 0.000 3.197 20 R HA 0.131 4.471 4.340 0.000 0.000 0.261 20 R C -2.630 173.517 176.300 -0.255 0.000 1.015 20 R CA -0.795 55.225 56.100 -0.134 0.000 0.949 20 R CB 1.563 31.823 30.300 -0.067 0.000 1.256 20 R HN 0.129 nan 8.270 nan 0.000 0.514 21 P HA 0.087 nan 4.420 nan 0.000 0.258 21 P C 0.118 177.341 177.300 -0.128 0.000 1.319 21 P CA 0.920 63.923 63.100 -0.162 0.000 0.785 21 P CB 0.451 32.091 31.700 -0.101 0.000 1.252 22 G N -0.891 107.832 108.800 -0.128 0.000 2.709 22 G HA2 0.033 3.993 3.960 0.000 0.000 0.197 22 G HA3 0.033 3.993 3.960 0.000 0.000 0.197 22 G C 0.067 174.912 174.900 -0.092 0.000 1.111 22 G CA -0.102 44.948 45.100 -0.083 0.000 0.716 22 G HN 0.144 nan 8.290 nan 0.000 0.754 23 D N 1.139 121.468 120.400 -0.118 0.000 2.429 23 D HA 0.160 4.800 4.640 0.000 0.000 0.233 23 D C 1.450 177.696 176.300 -0.090 0.000 1.202 23 D CA 0.689 54.634 54.000 -0.092 0.000 0.879 23 D CB 1.015 41.758 40.800 -0.094 0.000 1.212 23 D HN 0.124 nan 8.370 nan 0.000 0.465 24 T N -0.878 113.657 114.554 -0.030 0.000 2.953 24 T HA 0.155 4.505 4.350 0.000 0.000 0.247 24 T C 0.936 175.662 174.700 0.043 0.000 1.029 24 T CA 0.619 62.720 62.100 0.003 0.000 1.144 24 T CB -0.352 68.527 68.868 0.019 0.000 0.870 24 T HN 0.667 nan 8.240 nan 0.000 0.446 25 V N 0.059 120.013 119.914 0.066 0.000 3.825 25 V HA -0.208 3.912 4.120 0.000 0.000 0.544 25 V C -0.762 175.422 176.094 0.149 0.000 0.684 25 V CA 0.014 62.392 62.300 0.130 0.000 2.110 25 V CB -0.313 31.645 31.823 0.226 0.000 2.500 25 V HN 0.728 nan 8.190 nan 0.000 0.521 26 E N 1.063 121.356 120.200 0.156 0.000 2.317 26 E HA 0.632 4.982 4.350 0.000 0.000 0.270 26 E C -1.097 175.590 176.600 0.145 0.000 0.899 26 E CA -0.645 55.851 56.400 0.160 0.000 0.814 26 E CB 1.971 31.734 29.700 0.105 0.000 1.296 26 E HN 1.021 nan 8.360 nan 0.000 0.404 27 V N 4.398 124.425 119.914 0.188 0.000 2.465 27 V HA 0.327 4.447 4.120 0.000 0.000 0.279 27 V C -0.258 175.867 176.094 0.052 0.000 1.045 27 V CA -0.418 61.894 62.300 0.020 0.000 0.938 27 V CB 1.268 32.914 31.823 -0.294 0.000 0.986 27 V HN 0.537 nan 8.190 nan 0.000 0.467 28 K N 4.581 124.966 120.400 -0.025 0.000 2.527 28 K HA 0.615 4.935 4.320 0.000 0.000 0.240 28 K C -0.606 175.980 176.600 -0.025 0.000 0.989 28 K CA -0.510 55.792 56.287 0.026 0.000 0.985 28 K CB 1.790 34.310 32.500 0.035 0.000 1.221 28 K HN 0.561 nan 8.250 nan 0.000 0.458 29 V N -1.495 118.429 119.914 0.017 0.000 3.267 29 V HA 0.541 4.661 4.120 0.000 0.000 0.317 29 V C 0.278 176.474 176.094 0.169 0.000 1.131 29 V CA -0.986 61.310 62.300 -0.006 0.000 1.031 29 V CB 0.731 32.552 31.823 -0.002 0.000 1.159 29 V HN 0.580 nan 8.190 nan 0.000 0.454 30 W N -0.542 120.766 121.300 0.013 0.000 1.595 30 W HA 0.534 5.194 4.660 0.000 0.000 0.396 30 W C 1.400 177.940 176.519 0.035 0.000 1.873 30 W CA 0.787 58.144 57.345 0.019 0.000 2.073 30 W CB 0.235 29.702 29.460 0.011 0.000 1.513 30 W HN 0.556 nan 8.180 nan 0.000 0.809 31 V N -1.985 118.087 119.914 0.264 0.000 3.218 31 V HA -0.007 4.113 4.120 0.000 0.000 0.212 31 V C 1.000 177.139 176.094 0.075 0.000 1.596 31 V CA 1.154 63.541 62.300 0.145 0.000 1.113 31 V CB -0.317 31.571 31.823 0.109 0.000 1.081 31 V HN 0.466 nan 8.190 nan 0.000 0.483 32 V N -0.658 119.257 119.914 0.002 0.000 0.508 32 V HA -0.410 3.710 4.120 0.000 0.000 0.092 32 V C 1.283 177.360 176.094 -0.029 0.000 2.282 32 V CA 3.125 65.398 62.300 -0.045 0.000 3.591 32 V CB -1.760 30.057 31.823 -0.010 0.000 0.878 32 V HN 0.993 nan 8.190 nan 0.000 0.919 33 E N -0.950 119.252 120.200 0.003 0.000 3.289 33 E HA -0.273 4.077 4.350 0.000 0.000 0.386 33 E C 0.880 177.476 176.600 -0.006 0.000 1.526 33 E CA 2.838 59.241 56.400 0.004 0.000 1.519 33 E CB -1.765 27.936 29.700 0.001 0.000 1.657 33 E HN 1.135 nan 8.360 nan 0.000 0.479 34 G N -2.027 106.766 108.800 -0.012 0.000 2.992 34 G HA2 0.247 4.207 3.960 0.000 0.000 0.195 34 G HA3 0.247 4.207 3.960 0.000 0.000 0.195 34 G C 0.681 175.566 174.900 -0.026 0.000 2.032 34 G CA 0.477 45.569 45.100 -0.014 0.000 0.831 34 G HN 0.381 nan 8.290 nan 0.000 0.647 35 S N 1.070 116.754 115.700 -0.026 0.000 2.671 35 S HA 0.252 4.722 4.470 0.000 0.000 0.220 35 S C 0.706 175.278 174.600 -0.046 0.000 0.951 35 S CA 0.140 58.320 58.200 -0.034 0.000 0.932 35 S CB 0.029 63.213 63.200 -0.027 0.000 0.777 35 S HN 0.175 nan 8.310 nan 0.000 0.508 36 K N 1.996 122.368 120.400 -0.047 0.000 2.583 36 K HA 0.441 4.761 4.320 0.000 0.000 0.263 36 K C 0.507 177.050 176.600 -0.095 0.000 1.038 36 K CA -0.542 55.710 56.287 -0.059 0.000 1.031 36 K CB 0.316 32.794 32.500 -0.037 0.000 1.399 36 K HN 0.056 nan 8.250 nan 0.000 0.531 37 K N 0.035 120.368 120.400 -0.113 0.000 3.361 37 K HA 0.142 4.462 4.320 0.000 0.000 0.150 37 K C -0.256 176.251 176.600 -0.156 0.000 0.968 37 K CA -0.251 55.918 56.287 -0.196 0.000 0.987 37 K CB -0.098 32.200 32.500 -0.337 0.000 0.646 37 K HN 0.451 nan 8.250 nan 0.000 0.392 38 R N 0.291 120.761 120.500 -0.051 0.000 3.127 38 R HA 0.192 4.532 4.340 0.000 0.000 0.290 38 R C -0.176 176.175 176.300 0.084 0.000 1.089 38 R CA -0.320 55.787 56.100 0.012 0.000 1.188 38 R CB 0.109 30.426 30.300 0.029 0.000 1.175 38 R HN 0.011 nan 8.270 nan 0.000 0.550 39 L N 1.075 122.369 121.223 0.119 0.000 2.366 39 L HA 0.188 4.528 4.340 0.000 0.000 0.266 39 L C -0.254 176.698 176.870 0.137 0.000 1.010 39 L CA 0.172 55.119 54.840 0.178 0.000 0.879 39 L CB 1.254 43.414 42.059 0.169 0.000 1.228 39 L HN 0.471 nan 8.230 nan 0.000 0.439 40 Q N 2.270 122.162 119.800 0.154 0.000 2.304 40 Q HA 0.623 4.963 4.340 0.000 0.000 0.260 40 Q C -0.193 175.908 176.000 0.168 0.000 0.965 40 Q CA -0.259 55.634 55.803 0.150 0.000 0.898 40 Q CB 1.181 30.021 28.738 0.170 0.000 1.196 40 Q HN 0.727 nan 8.270 nan 0.000 0.402 41 A N 3.734 126.644 122.820 0.150 0.000 2.257 41 A HA 0.638 4.958 4.320 0.000 0.000 0.289 41 A C -1.190 176.553 177.584 0.265 0.000 1.095 41 A CA -0.367 51.769 52.037 0.165 0.000 0.836 41 A CB 0.595 19.655 19.000 0.100 0.000 1.111 41 A HN 0.763 nan 8.150 nan 0.000 0.497 42 F N 0.054 120.069 119.950 0.108 0.000 3.287 42 F HA 0.248 4.775 4.527 0.000 0.000 0.379 42 F C -0.371 175.518 175.800 0.148 0.000 1.268 42 F CA -0.226 57.866 58.000 0.153 0.000 1.220 42 F CB 1.364 40.527 39.000 0.272 0.000 1.687 42 F HN 0.584 nan 8.300 nan 0.000 0.648 43 E N 3.942 124.167 120.200 0.040 0.000 1.893 43 E HA 0.339 4.689 4.350 0.000 0.000 0.269 43 E C 0.320 176.979 176.600 0.099 0.000 1.129 43 E CA -0.010 56.441 56.400 0.085 0.000 0.904 43 E CB 0.988 30.690 29.700 0.003 0.000 1.077 43 E HN 0.813 nan 8.360 nan 0.000 0.407 44 G N 0.927 109.916 108.800 0.315 0.000 2.857 44 G HA2 0.496 4.456 3.960 0.000 0.000 0.217 44 G HA3 0.496 4.456 3.960 0.000 0.000 0.217 44 G C -0.649 174.352 174.900 0.167 0.000 1.357 44 G CA -0.337 44.953 45.100 0.316 0.000 1.033 44 G HN 0.240 nan 8.290 nan 0.000 0.571 45 V N 0.690 120.683 119.914 0.132 0.000 2.568 45 V HA 0.173 4.293 4.120 0.000 0.000 0.276 45 V C -0.106 175.985 176.094 -0.006 0.000 1.002 45 V CA -0.611 61.710 62.300 0.035 0.000 0.879 45 V CB 1.320 33.148 31.823 0.008 0.000 1.040 45 V HN 0.569 nan 8.190 nan 0.000 0.457 46 V N 6.278 126.142 119.914 -0.083 0.000 2.539 46 V HA -0.079 4.041 4.120 0.000 0.000 0.294 46 V C 1.527 177.550 176.094 -0.119 0.000 0.994 46 V CA 1.384 63.585 62.300 -0.165 0.000 1.169 46 V CB -0.526 31.013 31.823 -0.473 0.000 0.898 46 V HN 0.873 nan 8.190 nan 0.000 0.471 47 I N 2.147 122.690 120.570 -0.045 0.000 3.339 47 I HA 0.579 4.749 4.170 0.000 0.000 0.285 47 I C 1.015 177.117 176.117 -0.025 0.000 1.201 47 I CA 0.625 61.907 61.300 -0.029 0.000 1.434 47 I CB 0.254 38.279 38.000 0.042 0.000 1.152 47 I HN 0.543 nan 8.210 nan 0.000 0.443 48 A N 1.129 123.969 122.820 0.034 0.000 2.443 48 A HA 0.878 5.198 4.320 0.000 0.000 0.278 48 A C -0.920 176.677 177.584 0.023 0.000 1.252 48 A CA -0.645 51.417 52.037 0.042 0.000 0.816 48 A CB 2.072 21.208 19.000 0.227 0.000 1.369 48 A HN 0.275 nan 8.150 nan 0.000 0.446 49 I N -1.262 119.339 120.570 0.052 0.000 3.004 49 I HA 0.344 4.514 4.170 0.000 0.000 0.305 49 I C 0.865 177.064 176.117 0.136 0.000 1.312 49 I CA -0.974 60.374 61.300 0.079 0.000 0.992 49 I CB 2.056 40.063 38.000 0.011 0.000 1.282 49 I HN 1.032 nan 8.210 nan 0.000 0.449 50 R N 2.964 123.586 120.500 0.203 0.000 1.860 50 R HA 0.172 4.512 4.340 0.000 0.000 0.139 50 R C -0.282 176.107 176.300 0.148 0.000 0.745 50 R CA 0.538 56.761 56.100 0.205 0.000 1.556 50 R CB -0.514 29.951 30.300 0.274 0.000 0.584 50 R HN 0.660 nan 8.270 nan 0.000 0.653 51 N N 0.942 119.728 118.700 0.144 0.000 2.643 51 N HA -0.109 4.631 4.740 0.000 0.000 0.267 51 N C -0.945 174.630 175.510 0.108 0.000 1.158 51 N CA 0.667 53.783 53.050 0.110 0.000 0.684 51 N CB -0.297 38.241 38.487 0.085 0.000 0.879 51 N HN 0.517 nan 8.380 nan 0.000 0.553 52 R N -0.395 120.178 120.500 0.122 0.000 2.478 52 R HA 0.296 4.636 4.340 0.000 0.000 0.357 52 R C 1.178 177.536 176.300 0.096 0.000 0.771 52 R CA 0.416 56.592 56.100 0.127 0.000 1.002 52 R CB -0.147 30.256 30.300 0.172 0.000 1.595 52 R HN 0.665 nan 8.270 nan 0.000 0.562 53 G N 1.299 110.142 108.800 0.072 0.000 2.527 53 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 53 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 53 G C 0.852 175.740 174.900 -0.019 0.000 1.175 53 G CA 0.177 45.277 45.100 -0.001 0.000 0.962 53 G HN 0.218 nan 8.290 nan 0.000 0.560 54 L N 1.826 122.869 121.223 -0.301 0.000 2.021 54 L HA -0.019 4.321 4.340 0.000 0.000 0.215 54 L C 1.690 178.514 176.870 -0.076 0.000 1.074 54 L CA 2.669 57.289 54.840 -0.366 0.000 0.760 54 L CB -0.966 40.767 42.059 -0.543 0.000 0.889 54 L HN 0.652 nan 8.230 nan 0.000 0.433 55 H N 0.489 119.624 119.070 0.108 0.000 2.944 55 H HA 0.508 5.064 4.556 0.000 0.000 0.278 55 H C -0.293 175.113 175.328 0.130 0.000 1.083 55 H CA 0.020 56.128 56.048 0.100 0.000 1.479 55 H CB 0.121 29.919 29.762 0.061 0.000 1.486 55 H HN 0.173 nan 8.280 nan 0.000 0.493 56 S N 1.405 117.234 115.700 0.216 0.000 2.563 56 S HA 0.583 5.053 4.470 0.000 0.000 0.279 56 S C -0.471 174.234 174.600 0.174 0.000 1.155 56 S CA -0.669 57.648 58.200 0.195 0.000 0.928 56 S CB 2.041 65.356 63.200 0.191 0.000 1.107 56 S HN 0.881 nan 8.310 nan 0.000 0.462 57 A N 1.796 124.753 122.820 0.228 0.000 2.347 57 A HA 0.982 5.302 4.320 0.000 0.000 0.301 57 A C -0.347 177.594 177.584 0.595 0.000 1.163 57 A CA -0.711 51.470 52.037 0.240 0.000 0.860 57 A CB 0.709 19.789 19.000 0.133 0.000 1.367 57 A HN 0.742 nan 8.150 nan 0.000 0.461 58 F N -0.648 119.428 119.950 0.210 0.000 2.539 58 F HA 0.170 4.697 4.527 0.000 0.000 0.277 58 F C 0.356 176.213 175.800 0.096 0.000 0.925 58 F CA 0.622 58.769 58.000 0.245 0.000 1.193 58 F CB 0.240 39.529 39.000 0.482 0.000 1.128 58 F HN 0.496 nan 8.300 nan 0.000 0.740 59 T N 1.787 116.480 114.554 0.232 0.000 2.422 59 T HA -0.031 4.319 4.350 0.000 0.000 0.524 59 T C -0.799 173.953 174.700 0.087 0.000 0.835 59 T CA -0.013 62.129 62.100 0.070 0.000 2.787 59 T CB -1.881 67.047 68.868 0.100 0.000 1.749 59 T HN 0.322 nan 8.240 nan 0.000 0.524 60 V N 0.559 120.506 119.914 0.056 0.000 2.588 60 V HA 0.875 4.995 4.120 0.000 0.000 0.304 60 V C 0.154 176.340 176.094 0.153 0.000 1.042 60 V CA -1.315 61.064 62.300 0.131 0.000 0.877 60 V CB 2.233 34.219 31.823 0.272 0.000 0.996 60 V HN 0.582 nan 8.190 nan 0.000 0.425 61 R N 2.889 123.460 120.500 0.117 0.000 2.531 61 R HA 0.514 4.854 4.340 0.000 0.000 0.273 61 R C 0.235 176.613 176.300 0.130 0.000 1.070 61 R CA -0.188 55.973 56.100 0.101 0.000 1.112 61 R CB 1.739 32.060 30.300 0.036 0.000 1.049 61 R HN 1.022 nan 8.270 nan 0.000 0.508 62 K N 0.914 121.370 120.400 0.094 0.000 2.606 62 K HA 0.218 4.538 4.320 0.000 0.000 0.199 62 K C -0.239 176.343 176.600 -0.030 0.000 1.403 62 K CA 0.016 56.308 56.287 0.008 0.000 1.011 62 K CB 0.597 33.024 32.500 -0.121 0.000 1.623 62 K HN 0.512 nan 8.250 nan 0.000 0.512 63 I N 1.975 122.533 120.570 -0.019 0.000 6.382 63 I HA -0.290 3.880 4.170 0.000 0.000 0.126 63 I C 0.133 176.224 176.117 -0.045 0.000 1.824 63 I CA -0.265 61.021 61.300 -0.023 0.000 2.038 63 I CB -1.788 36.200 38.000 -0.019 0.000 3.480 63 I HN 0.178 nan 8.210 nan 0.000 0.169 64 S N 1.595 117.261 115.700 -0.057 0.000 2.138 64 S HA -0.070 4.400 4.470 0.000 0.000 0.186 64 S C 0.979 175.553 174.600 -0.043 0.000 1.409 64 S CA 1.149 59.306 58.200 -0.072 0.000 2.447 64 S CB -0.066 63.090 63.200 -0.074 0.000 0.289 64 S HN 0.712 nan 8.310 nan 0.000 0.349 65 N N 1.506 120.186 118.700 -0.032 0.000 3.063 65 N HA 0.309 5.049 4.740 0.000 0.000 0.327 65 N C 0.836 176.336 175.510 -0.015 0.000 1.225 65 N CA 0.637 53.675 53.050 -0.021 0.000 1.184 65 N CB -0.615 37.863 38.487 -0.015 0.000 1.438 65 N HN 0.702 nan 8.380 nan 0.000 0.555 66 G N -0.323 108.467 108.800 -0.017 0.000 2.417 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.233 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.233 66 G C 0.104 174.998 174.900 -0.010 0.000 1.103 66 G CA -0.156 44.936 45.100 -0.012 0.000 0.647 66 G HN 0.502 nan 8.290 nan 0.000 0.512 67 E N 1.353 121.548 120.200 -0.009 0.000 2.174 67 E HA 0.513 4.863 4.350 0.000 0.000 0.282 67 E C 0.966 177.564 176.600 -0.004 0.000 0.992 67 E CA -0.048 56.349 56.400 -0.005 0.000 0.803 67 E CB 0.797 30.495 29.700 -0.002 0.000 1.090 67 E HN 0.511 nan 8.360 nan 0.000 0.396 68 G N 1.886 110.685 108.800 -0.002 0.000 2.491 68 G HA2 0.356 4.316 3.960 0.000 0.000 0.242 68 G HA3 0.356 4.316 3.960 0.000 0.000 0.242 68 G C -0.336 174.573 174.900 0.016 0.000 1.266 68 G CA -0.169 44.933 45.100 0.003 0.000 0.844 68 G HN 0.402 nan 8.290 nan 0.000 0.571 69 V N -0.810 119.127 119.914 0.038 0.000 3.049 69 V HA 0.850 4.970 4.120 0.000 0.000 0.309 69 V C -0.846 175.303 176.094 0.092 0.000 1.148 69 V CA -1.222 61.118 62.300 0.068 0.000 0.990 69 V CB 2.122 34.015 31.823 0.116 0.000 1.039 69 V HN 0.802 nan 8.190 nan 0.000 0.430 70 E N 1.470 121.700 120.200 0.050 0.000 2.246 70 E HA 0.605 4.955 4.350 0.000 0.000 0.266 70 E C -1.163 175.378 176.600 -0.098 0.000 0.880 70 E CA -0.822 55.583 56.400 0.008 0.000 0.762 70 E CB 2.276 31.960 29.700 -0.026 0.000 1.180 70 E HN 0.804 nan 8.360 nan 0.000 0.416 71 R N 3.240 123.600 120.500 -0.233 0.000 2.393 71 R HA 0.356 4.696 4.340 0.000 0.000 0.315 71 R C -1.075 174.848 176.300 -0.630 0.000 0.952 71 R CA -0.598 55.152 56.100 -0.583 0.000 0.842 71 R CB 1.233 30.826 30.300 -1.178 0.000 1.163 71 R HN 0.305 nan 8.270 nan 0.000 0.450 72 V N 2.902 122.525 119.914 -0.485 0.000 2.240 72 V HA 0.446 4.566 4.120 0.000 0.000 0.265 72 V C 0.076 175.967 176.094 -0.339 0.000 1.073 72 V CA -0.862 61.260 62.300 -0.298 0.000 0.857 72 V CB -0.501 31.243 31.823 -0.130 0.000 1.114 72 V HN 0.502 nan 8.190 nan 0.000 0.469 73 F N 2.004 121.829 119.950 -0.209 0.000 2.290 73 F HA 0.358 4.885 4.527 0.000 0.000 0.282 73 F C 1.499 177.117 175.800 -0.304 0.000 1.251 73 F CA 0.075 57.856 58.000 -0.366 0.000 1.269 73 F CB 0.281 38.836 39.000 -0.741 0.000 1.455 73 F HN 0.362 nan 8.300 nan 0.000 0.501 74 Q N -0.246 119.487 119.800 -0.112 0.000 2.409 74 Q HA 0.088 4.428 4.340 0.000 0.000 0.345 74 Q C 1.044 176.940 176.000 -0.172 0.000 0.847 74 Q CA 0.242 55.992 55.803 -0.089 0.000 1.092 74 Q CB 0.608 29.329 28.738 -0.028 0.000 1.377 74 Q HN 0.931 nan 8.270 nan 0.000 0.399 75 T N 0.583 114.908 114.554 -0.382 0.000 2.711 75 T HA -0.314 4.036 4.350 0.000 0.000 0.189 75 T C 1.051 175.548 174.700 -0.339 0.000 1.551 75 T CA 2.350 64.207 62.100 -0.405 0.000 0.989 75 T CB -0.419 68.329 68.868 -0.200 0.000 0.835 75 T HN 0.606 nan 8.240 nan 0.000 0.499 76 H N 1.234 120.250 119.070 -0.091 0.000 2.682 76 H HA 0.456 5.012 4.556 0.000 0.000 0.293 76 H C 0.742 176.005 175.328 -0.109 0.000 1.080 76 H CA 0.608 56.600 56.048 -0.093 0.000 1.189 76 H CB -0.628 29.091 29.762 -0.072 0.000 1.311 76 H HN 0.299 nan 8.280 nan 0.000 0.599 77 S N 1.075 116.728 115.700 -0.079 0.000 2.442 77 S HA 0.209 4.679 4.470 0.000 0.000 0.297 77 S C -1.546 172.934 174.600 -0.200 0.000 1.131 77 S CA -1.603 56.534 58.200 -0.106 0.000 1.092 77 S CB 1.544 64.681 63.200 -0.104 0.000 0.998 77 S HN -0.029 nan 8.310 nan 0.000 0.478 78 P HA -0.166 nan 4.420 nan 0.000 0.217 78 P C 1.618 178.514 177.300 -0.673 0.000 1.151 78 P CA 1.383 64.255 63.100 -0.379 0.000 0.849 78 P CB -0.211 31.308 31.700 -0.302 0.000 0.787 79 V N -3.037 116.562 119.914 -0.525 0.000 2.568 79 V HA -0.185 3.935 4.120 0.000 0.000 0.253 79 V C 2.069 177.889 176.094 -0.457 0.000 1.072 79 V CA 1.801 63.789 62.300 -0.519 0.000 1.084 79 V CB -1.659 30.075 31.823 -0.148 0.000 0.676 79 V HN 0.012 nan 8.190 nan 0.000 0.469 80 V N 0.694 120.371 119.914 -0.395 0.000 2.427 80 V HA -0.150 3.970 4.120 0.000 0.000 0.248 80 V C 1.770 177.642 176.094 -0.370 0.000 1.051 80 V CA 2.500 64.560 62.300 -0.400 0.000 1.048 80 V CB -0.559 31.011 31.823 -0.421 0.000 0.666 80 V HN 1.013 nan 8.190 nan 0.000 0.456 81 D N 0.069 120.230 120.400 -0.398 0.000 4.049 81 D HA -0.246 4.394 4.640 0.000 0.000 0.154 81 D C 0.618 176.800 176.300 -0.197 0.000 0.764 81 D CA 2.145 55.958 54.000 -0.312 0.000 1.058 81 D CB -1.195 39.420 40.800 -0.308 0.000 0.472 81 D HN 0.741 nan 8.370 nan 0.000 0.449 82 S N 0.207 115.822 115.700 -0.141 0.000 2.693 82 S HA 0.594 5.064 4.470 0.000 0.000 0.276 82 S C 0.100 174.636 174.600 -0.108 0.000 1.192 82 S CA -0.446 57.696 58.200 -0.098 0.000 0.994 82 S CB 2.097 65.269 63.200 -0.047 0.000 1.012 82 S HN 0.829 nan 8.310 nan 0.000 0.550 83 I N 1.146 121.670 120.570 -0.076 0.000 2.675 83 I HA 0.310 4.480 4.170 0.000 0.000 0.284 83 I C -0.196 175.909 176.117 -0.021 0.000 1.285 83 I CA -0.085 61.186 61.300 -0.048 0.000 1.079 83 I CB 1.385 39.358 38.000 -0.044 0.000 1.318 83 I HN 0.847 nan 8.210 nan 0.000 0.439 84 S N 4.166 119.879 115.700 0.022 0.000 2.562 84 S HA 0.440 4.910 4.470 0.000 0.000 0.256 84 S C 0.487 175.122 174.600 0.059 0.000 1.248 84 S CA 0.683 58.903 58.200 0.033 0.000 0.988 84 S CB 1.394 64.622 63.200 0.046 0.000 1.035 84 S HN 0.747 nan 8.310 nan 0.000 0.548 85 V N -0.441 119.511 119.914 0.064 0.000 3.283 85 V HA 0.253 4.373 4.120 0.000 0.000 0.265 85 V C 0.805 176.938 176.094 0.065 0.000 1.672 85 V CA 0.882 63.234 62.300 0.086 0.000 1.020 85 V CB -0.564 31.297 31.823 0.064 0.000 0.854 85 V HN 0.922 nan 8.190 nan 0.000 0.408 86 K N 1.498 121.928 120.400 0.050 0.000 1.940 86 K HA -0.299 4.021 4.320 0.000 0.000 0.138 86 K C 0.806 177.423 176.600 0.029 0.000 0.893 86 K CA 2.581 58.891 56.287 0.038 0.000 0.361 86 K CB -0.888 31.637 32.500 0.043 0.000 0.695 86 K HN 0.626 nan 8.250 nan 0.000 0.838 87 R N 1.640 122.156 120.500 0.025 0.000 2.474 87 R HA 0.360 4.700 4.340 0.000 0.000 0.295 87 R C -0.675 175.631 176.300 0.010 0.000 0.980 87 R CA -0.563 55.547 56.100 0.015 0.000 0.934 87 R CB 0.823 31.129 30.300 0.011 0.000 1.101 87 R HN 0.520 nan 8.270 nan 0.000 0.469 88 R N 1.610 122.113 120.500 0.006 0.000 2.711 88 R HA 0.726 5.066 4.340 0.000 0.000 0.284 88 R C -0.843 175.454 176.300 -0.006 0.000 0.968 88 R CA -1.008 55.091 56.100 -0.002 0.000 0.924 88 R CB 2.060 32.364 30.300 0.006 0.000 1.162 88 R HN 0.662 nan 8.270 nan 0.000 0.465 89 G N 0.300 109.092 108.800 -0.014 0.000 2.690 89 G HA2 0.571 4.531 3.960 0.000 0.000 0.293 89 G HA3 0.571 4.531 3.960 0.000 0.000 0.293 89 G C -1.353 173.542 174.900 -0.009 0.000 1.399 89 G CA -0.894 44.201 45.100 -0.009 0.000 0.890 89 G HN 0.752 nan 8.290 nan 0.000 0.485 90 A N 0.056 122.875 122.820 -0.001 0.000 2.440 90 A HA 0.620 4.940 4.320 0.000 0.000 0.251 90 A C 0.612 178.202 177.584 0.010 0.000 1.089 90 A CA -0.038 52.000 52.037 0.001 0.000 0.779 90 A CB 1.096 20.097 19.000 0.002 0.000 1.022 90 A HN 1.144 nan 8.150 nan 0.000 0.492 91 V N 2.075 121.995 119.914 0.011 0.000 3.141 91 V HA 0.274 4.394 4.120 0.000 0.000 0.225 91 V C 1.086 177.194 176.094 0.023 0.000 1.352 91 V CA 0.596 62.917 62.300 0.035 0.000 1.316 91 V CB -0.362 31.482 31.823 0.035 0.000 1.126 91 V HN 1.096 nan 8.190 nan 0.000 0.493 92 R N 0.984 121.485 120.500 0.002 0.000 3.184 92 R HA -0.189 4.151 4.340 0.000 0.000 0.257 92 R C -0.714 175.572 176.300 -0.022 0.000 0.999 92 R CA 0.733 56.824 56.100 -0.015 0.000 0.670 92 R CB -0.972 29.314 30.300 -0.023 0.000 1.197 92 R HN 0.430 nan 8.270 nan 0.000 0.419 93 K N -1.123 119.270 120.400 -0.013 0.000 2.653 93 K HA 0.462 4.782 4.320 0.000 0.000 0.274 93 K C -0.186 176.398 176.600 -0.027 0.000 0.974 93 K CA 0.194 56.471 56.287 -0.017 0.000 0.868 93 K CB 0.993 33.513 32.500 0.033 0.000 1.408 93 K HN 0.112 nan 8.250 nan 0.000 0.397 94 A N 1.697 124.486 122.820 -0.051 0.000 1.911 94 A HA 0.246 4.566 4.320 0.000 0.000 0.212 94 A C -0.147 177.365 177.584 -0.120 0.000 1.189 94 A CA 1.128 53.124 52.037 -0.068 0.000 0.639 94 A CB 0.004 18.968 19.000 -0.061 0.000 0.839 94 A HN 0.320 nan 8.150 nan 0.000 0.449 95 K N -0.273 120.015 120.400 -0.186 0.000 2.413 95 K HA 0.603 4.923 4.320 0.000 0.000 0.257 95 K C -1.126 175.312 176.600 -0.270 0.000 0.946 95 K CA -0.190 55.852 56.287 -0.408 0.000 0.823 95 K CB 1.519 33.547 32.500 -0.787 0.000 1.109 95 K HN 0.063 nan 8.250 nan 0.000 0.427 96 L N 4.248 125.349 121.223 -0.204 0.000 3.036 96 L HA 0.278 4.618 4.340 0.000 0.000 0.237 96 L C 0.410 177.210 176.870 -0.116 0.000 1.319 96 L CA 0.212 54.991 54.840 -0.103 0.000 1.112 96 L CB -0.682 41.259 42.059 -0.196 0.000 1.480 96 L HN 0.771 nan 8.230 nan 0.000 0.506 97 Y N -1.279 119.025 120.300 0.007 0.000 2.333 97 Y HA -0.322 4.228 4.550 0.000 0.000 0.290 97 Y C 2.166 178.050 175.900 -0.026 0.000 1.144 97 Y CA 0.725 58.815 58.100 -0.015 0.000 1.228 97 Y CB -0.359 38.122 38.460 0.035 0.000 0.985 97 Y HN 0.512 nan 8.280 nan 0.000 0.542 98 Y N -1.558 118.819 120.300 0.128 0.000 2.483 98 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 98 Y C 1.761 177.693 175.900 0.054 0.000 1.143 98 Y CA 0.469 58.611 58.100 0.070 0.000 1.289 98 Y CB -0.647 37.832 38.460 0.031 0.000 0.983 98 Y HN 0.088 nan 8.280 nan 0.000 0.556 99 L N 0.502 121.335 121.223 -0.650 0.000 2.599 99 L HA 0.062 4.402 4.340 0.000 0.000 0.230 99 L C 1.534 178.299 176.870 -0.175 0.000 1.141 99 L CA 0.750 55.286 54.840 -0.506 0.000 0.877 99 L CB -0.576 41.158 42.059 -0.541 0.000 1.009 99 L HN 0.289 nan 8.230 nan 0.000 0.447 100 R N 1.513 121.965 120.500 -0.080 0.000 2.150 100 R HA -0.127 4.213 4.340 0.000 0.000 0.197 100 R C 0.346 176.635 176.300 -0.017 0.000 1.084 100 R CA 0.898 56.982 56.100 -0.027 0.000 0.998 100 R CB -0.647 29.655 30.300 0.003 0.000 0.737 100 R HN 0.177 nan 8.270 nan 0.000 0.503 101 E N 1.658 121.861 120.200 0.005 0.000 2.026 101 E HA -0.026 4.324 4.350 0.000 0.000 0.249 101 E C 0.253 176.862 176.600 0.016 0.000 1.273 101 E CA 0.407 56.814 56.400 0.012 0.000 0.991 101 E CB -0.009 29.704 29.700 0.022 0.000 1.076 101 E HN 0.172 nan 8.360 nan 0.000 0.438 102 R N 1.027 121.529 120.500 0.003 0.000 2.977 102 R HA 0.233 4.573 4.340 0.000 0.000 0.161 102 R C -0.096 176.207 176.300 0.005 0.000 0.805 102 R CA 0.869 56.973 56.100 0.007 0.000 1.044 102 R CB -0.291 30.001 30.300 -0.013 0.000 1.433 102 R HN 0.541 nan 8.270 nan 0.000 0.570 103 T N -0.110 114.441 114.554 -0.004 0.000 0.541 103 T HA -0.141 4.209 4.350 0.000 0.000 0.774 103 T C 0.521 175.221 174.700 -0.001 0.000 0.992 103 T CA 0.395 62.493 62.100 -0.003 0.000 4.077 103 T CB -0.882 67.986 68.868 0.001 0.000 2.303 103 T HN 0.548 nan 8.240 nan 0.000 0.398 104 G N 0.560 109.359 108.800 -0.002 0.000 2.583 104 G HA2 0.244 4.204 3.960 0.000 0.000 0.230 104 G HA3 0.244 4.204 3.960 0.000 0.000 0.230 104 G C 0.895 175.797 174.900 0.004 0.000 1.249 104 G CA 0.795 45.894 45.100 -0.001 0.000 0.857 104 G HN 1.045 nan 8.290 nan 0.000 0.569 105 K N -0.040 120.363 120.400 0.005 0.000 8.623 105 K HA -0.354 3.966 4.320 0.000 0.000 0.494 105 K C 2.256 178.865 176.600 0.015 0.000 0.366 105 K CA 2.515 58.808 56.287 0.009 0.000 1.954 105 K CB -1.849 30.656 32.500 0.009 0.000 0.699 105 K HN 1.062 nan 8.250 nan 0.000 0.968 106 A N 0.731 123.562 122.820 0.017 0.000 2.066 106 A HA 0.224 4.544 4.320 0.000 0.000 0.218 106 A C 2.148 179.750 177.584 0.030 0.000 1.157 106 A CA 2.240 54.294 52.037 0.028 0.000 0.670 106 A CB -0.296 18.721 19.000 0.029 0.000 0.804 106 A HN 0.573 nan 8.150 nan 0.000 0.453 107 A N -0.565 122.262 122.820 0.011 0.000 2.178 107 A HA 0.188 4.508 4.320 0.000 0.000 0.211 107 A C 1.183 178.765 177.584 -0.003 0.000 1.157 107 A CA -0.337 51.696 52.037 -0.007 0.000 0.780 107 A CB -0.156 18.832 19.000 -0.019 0.000 0.828 107 A HN 0.460 nan 8.150 nan 0.000 0.476 108 R N 0.691 121.196 120.500 0.009 0.000 2.504 108 R HA 0.171 4.511 4.340 0.000 0.000 0.291 108 R C -0.507 175.805 176.300 0.020 0.000 0.974 108 R CA 0.533 56.639 56.100 0.011 0.000 1.077 108 R CB -0.158 30.150 30.300 0.013 0.000 0.926 108 R HN 0.609 nan 8.270 nan 0.000 0.407 109 I N 0.211 120.788 120.570 0.012 0.000 2.389 109 I HA 0.386 4.556 4.170 0.000 0.000 0.288 109 I C -0.575 175.551 176.117 0.016 0.000 0.999 109 I CA -1.457 59.855 61.300 0.020 0.000 1.129 109 I CB 1.733 39.736 38.000 0.004 0.000 1.288 109 I HN 0.121 nan 8.210 nan 0.000 0.444 110 K N 4.722 125.135 120.400 0.021 0.000 2.484 110 K HA 0.028 4.348 4.320 0.000 0.000 0.280 110 K C 0.389 176.994 176.600 0.008 0.000 1.013 110 K CA 0.130 56.426 56.287 0.014 0.000 1.029 110 K CB 0.288 32.797 32.500 0.014 0.000 0.902 110 K HN 0.738 nan 8.250 nan 0.000 0.481 111 E N 2.079 122.282 120.200 0.005 0.000 2.563 111 E HA -0.095 4.255 4.350 0.000 0.000 0.260 111 E C 0.839 177.440 176.600 0.002 0.000 1.391 111 E CA 0.193 56.594 56.400 0.003 0.000 1.079 111 E CB 0.247 29.948 29.700 0.003 0.000 0.984 111 E HN 0.452 nan 8.360 nan 0.000 0.563 112 R N -0.581 119.919 120.500 0.001 0.000 2.041 112 R HA 0.174 4.514 4.340 0.000 0.000 0.221 112 R C -0.030 176.271 176.300 0.001 0.000 1.196 112 R CA 0.722 56.822 56.100 0.000 0.000 0.969 112 R CB -0.581 29.719 30.300 0.000 0.000 0.858 112 R HN 0.571 nan 8.270 nan 0.000 0.444 113 L N 1.630 122.854 121.223 0.002 0.000 3.162 113 L HA -0.228 4.112 4.340 0.000 0.000 0.673 113 L C -1.462 175.409 176.870 0.002 0.000 1.045 113 L CA 0.884 55.725 54.840 0.002 0.000 1.297 113 L CB -1.097 40.964 42.059 0.002 0.000 1.732 113 L HN 0.656 nan 8.230 nan 0.000 0.855 114 N N 0.000 118.701 118.700 0.002 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 0.002 0.000 0.885 114 N CB 0.000 38.488 38.487 0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667