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 2qba_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 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 N N 1.806 120.511 118.700 0.008 0.000 2.120 2 N HA -0.006 4.734 4.740 0.000 0.000 0.188 2 N C 1.756 177.268 175.510 0.003 0.000 1.024 2 N CA 2.041 55.094 53.050 0.004 0.000 0.852 2 N CB -0.280 38.209 38.487 0.004 0.000 1.003 2 N HN 0.579 nan 8.380 nan 0.000 0.424 3 I N 0.257 120.830 120.570 0.004 0.000 2.339 3 I HA 0.011 4.181 4.170 0.000 0.000 0.245 3 I C 0.889 177.008 176.117 0.003 0.000 1.096 3 I CA 0.604 61.906 61.300 0.003 0.000 1.408 3 I CB -0.421 37.582 38.000 0.005 0.000 1.092 3 I HN 0.067 nan 8.210 nan 0.000 0.423 4 I N 0.738 121.312 120.570 0.008 0.000 3.080 4 I HA -0.063 4.107 4.170 0.000 0.000 0.213 4 I C 1.889 178.007 176.117 0.002 0.000 1.298 4 I CA 0.182 61.488 61.300 0.010 0.000 0.726 4 I CB -0.149 37.865 38.000 0.024 0.000 1.751 4 I HN 0.222 nan 8.210 nan 0.000 0.957 5 K N 0.156 120.555 120.400 -0.002 0.000 3.507 5 K HA -0.297 4.023 4.320 0.000 0.000 0.287 5 K C 1.454 178.037 176.600 -0.029 0.000 0.922 5 K CA 2.164 58.441 56.287 -0.017 0.000 1.216 5 K CB -0.934 31.562 32.500 -0.006 0.000 1.428 5 K HN 0.806 nan 8.250 nan 0.000 0.453 6 Q N 0.710 120.497 119.800 -0.021 0.000 2.107 6 Q HA 0.021 4.361 4.340 0.000 0.000 0.195 6 Q C 2.123 178.104 176.000 -0.032 0.000 0.964 6 Q CA 1.436 57.224 55.803 -0.026 0.000 0.833 6 Q CB -0.131 28.597 28.738 -0.016 0.000 0.910 6 Q HN 0.397 nan 8.270 nan 0.000 0.465 7 L N 1.754 122.964 121.223 -0.022 0.000 2.447 7 L HA -0.143 4.197 4.340 0.000 0.000 0.225 7 L C 2.134 178.981 176.870 -0.038 0.000 1.148 7 L CA 1.277 56.104 54.840 -0.021 0.000 0.808 7 L CB -0.406 41.650 42.059 -0.005 0.000 0.928 7 L HN 0.208 nan 8.230 nan 0.000 0.448 8 E N -0.239 119.928 120.200 -0.055 0.000 2.024 8 E HA -0.175 4.175 4.350 0.000 0.000 0.190 8 E C 2.079 178.605 176.600 -0.124 0.000 0.974 8 E CA 0.965 57.306 56.400 -0.098 0.000 0.810 8 E CB -0.218 29.409 29.700 -0.121 0.000 0.775 8 E HN 0.652 nan 8.360 nan 0.000 0.453 9 Q N 1.315 121.052 119.800 -0.105 0.000 2.234 9 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 9 Q C 1.947 177.886 176.000 -0.102 0.000 0.980 9 Q CA 1.531 57.266 55.803 -0.113 0.000 0.869 9 Q CB -0.482 28.210 28.738 -0.077 0.000 0.912 9 Q HN 0.320 nan 8.270 nan 0.000 0.436 10 E N 1.063 121.218 120.200 -0.076 0.000 2.333 10 E HA -0.218 4.132 4.350 0.000 0.000 0.198 10 E C 1.582 178.141 176.600 -0.069 0.000 1.007 10 E CA 1.163 57.528 56.400 -0.060 0.000 0.845 10 E CB 0.148 29.824 29.700 -0.041 0.000 0.766 10 E HN 0.590 nan 8.360 nan 0.000 0.507 11 Q N -0.589 119.153 119.800 -0.095 0.000 2.369 11 Q HA 0.194 4.534 4.340 0.000 0.000 0.254 11 Q C 0.172 176.068 176.000 -0.173 0.000 0.858 11 Q CA -0.375 55.368 55.803 -0.101 0.000 0.961 11 Q CB 0.507 29.201 28.738 -0.074 0.000 1.119 11 Q HN 0.211 nan 8.270 nan 0.000 0.538 12 M N 2.968 122.407 119.600 -0.267 0.000 2.255 12 M HA -0.084 4.396 4.480 0.000 0.000 0.356 12 M C 0.278 176.362 176.300 -0.360 0.000 1.338 12 M CA 0.809 55.796 55.300 -0.520 0.000 0.962 12 M CB 0.358 32.666 32.600 -0.486 0.000 1.877 12 M HN -0.049 nan 8.290 nan 0.000 0.463 13 K N 3.751 123.932 120.400 -0.365 0.000 2.098 13 K HA 0.233 4.553 4.320 0.000 0.000 0.244 13 K C -0.475 176.091 176.600 -0.057 0.000 1.014 13 K CA -0.594 55.632 56.287 -0.103 0.000 0.917 13 K CB 0.835 33.351 32.500 0.027 0.000 1.072 13 K HN 0.747 nan 8.250 nan 0.000 0.477 14 Q N 0.049 119.832 119.800 -0.029 0.000 2.118 14 Q HA 0.025 4.365 4.340 0.000 0.000 0.219 14 Q C -0.165 175.823 176.000 -0.020 0.000 0.794 14 Q CA 0.055 55.846 55.803 -0.021 0.000 1.035 14 Q CB 0.670 29.389 28.738 -0.033 0.000 1.177 14 Q HN 0.852 nan 8.270 nan 0.000 0.478 15 D N 0.197 120.586 120.400 -0.018 0.000 2.333 15 D HA -0.057 4.583 4.640 0.000 0.000 0.208 15 D C 0.478 176.744 176.300 -0.057 0.000 0.984 15 D CA 0.117 54.097 54.000 -0.035 0.000 0.873 15 D CB 0.642 41.421 40.800 -0.036 0.000 0.935 15 D HN 0.078 nan 8.370 nan 0.000 0.521 16 V N 0.536 120.419 119.914 -0.051 0.000 2.446 16 V HA 0.305 4.425 4.120 0.000 0.000 0.276 16 V C -1.486 174.506 176.094 -0.169 0.000 1.030 16 V CA -1.225 60.998 62.300 -0.129 0.000 1.033 16 V CB -0.120 31.644 31.823 -0.098 0.000 0.993 16 V HN 0.090 nan 8.190 nan 0.000 0.477 17 P HA 0.250 nan 4.420 nan 0.000 0.333 17 P C 0.276 177.441 177.300 -0.225 0.000 1.315 17 P CA -0.343 62.649 63.100 -0.181 0.000 0.746 17 P CB 0.639 32.254 31.700 -0.142 0.000 1.575 18 S N -1.607 114.017 115.700 -0.126 0.000 2.593 18 S HA 0.373 4.843 4.470 0.000 0.000 0.269 18 S C -0.446 174.174 174.600 0.033 0.000 1.334 18 S CA -0.354 57.816 58.200 -0.050 0.000 1.015 18 S CB -0.630 62.571 63.200 0.000 0.000 0.912 18 S HN 0.351 nan 8.310 nan 0.000 0.541 19 F N 0.951 120.836 119.950 -0.107 0.000 2.894 19 F HA 0.726 5.253 4.527 0.000 0.000 0.332 19 F C -0.074 175.666 175.800 -0.100 0.000 1.192 19 F CA -1.532 56.380 58.000 -0.146 0.000 0.980 19 F CB 1.988 40.854 39.000 -0.223 0.000 1.448 19 F HN 0.607 nan 8.300 nan 0.000 0.514 20 R N 0.544 121.012 120.500 -0.053 0.000 3.466 20 R HA 0.131 4.471 4.340 0.000 0.000 0.262 20 R C -2.645 173.532 176.300 -0.205 0.000 0.997 20 R CA -0.694 55.351 56.100 -0.092 0.000 0.978 20 R CB 1.400 31.670 30.300 -0.049 0.000 1.256 20 R HN 0.112 nan 8.270 nan 0.000 0.536 21 P HA 0.081 nan 4.420 nan 0.000 0.247 21 P C 0.227 177.449 177.300 -0.131 0.000 1.225 21 P CA 1.066 64.075 63.100 -0.153 0.000 0.768 21 P CB 0.434 32.072 31.700 -0.104 0.000 1.020 22 G N -1.242 107.487 108.800 -0.119 0.000 2.695 22 G HA2 0.037 3.997 3.960 0.000 0.000 0.205 22 G HA3 0.037 3.997 3.960 0.000 0.000 0.205 22 G C 0.164 175.008 174.900 -0.094 0.000 1.068 22 G CA -0.079 44.970 45.100 -0.085 0.000 0.842 22 G HN 0.123 nan 8.290 nan 0.000 0.628 23 D N 0.680 121.006 120.400 -0.123 0.000 2.364 23 D HA 0.202 4.842 4.640 0.000 0.000 0.236 23 D C 1.268 177.503 176.300 -0.109 0.000 1.221 23 D CA 0.478 54.416 54.000 -0.104 0.000 0.891 23 D CB 1.254 41.988 40.800 -0.111 0.000 1.190 23 D HN -0.030 nan 8.370 nan 0.000 0.449 24 T N -0.429 114.094 114.554 -0.052 0.000 2.904 24 T HA 0.141 4.491 4.350 0.000 0.000 0.243 24 T C 0.673 175.376 174.700 0.006 0.000 1.024 24 T CA 0.892 62.978 62.100 -0.023 0.000 1.158 24 T CB -0.127 68.741 68.868 -0.001 0.000 0.867 24 T HN 0.593 nan 8.240 nan 0.000 0.429 25 V N 0.375 120.312 119.914 0.039 0.000 3.780 25 V HA -0.185 3.935 4.120 0.000 0.000 0.538 25 V C -0.776 175.392 176.094 0.123 0.000 0.682 25 V CA 0.112 62.473 62.300 0.102 0.000 2.101 25 V CB -0.165 31.765 31.823 0.178 0.000 2.498 25 V HN 0.659 nan 8.190 nan 0.000 0.519 26 E N 1.361 121.644 120.200 0.139 0.000 2.542 26 E HA 0.541 4.891 4.350 0.000 0.000 0.298 26 E C -0.808 175.874 176.600 0.136 0.000 0.980 26 E CA -0.440 56.050 56.400 0.151 0.000 0.792 26 E CB 1.728 31.487 29.700 0.098 0.000 1.463 26 E HN 1.077 nan 8.360 nan 0.000 0.389 27 V N 3.650 123.664 119.914 0.167 0.000 2.811 27 V HA 0.192 4.312 4.120 0.000 0.000 0.302 27 V C 0.128 176.246 176.094 0.040 0.000 1.063 27 V CA 0.109 62.404 62.300 -0.009 0.000 1.088 27 V CB 0.938 32.502 31.823 -0.432 0.000 0.982 27 V HN 0.489 nan 8.190 nan 0.000 0.485 28 K N 3.712 124.092 120.400 -0.033 0.000 2.572 28 K HA 0.580 4.900 4.320 0.000 0.000 0.244 28 K C -0.657 175.931 176.600 -0.021 0.000 0.965 28 K CA -0.475 55.827 56.287 0.024 0.000 0.943 28 K CB 1.771 34.289 32.500 0.030 0.000 1.154 28 K HN 0.577 nan 8.250 nan 0.000 0.447 29 V N -1.244 118.694 119.914 0.039 0.000 3.302 29 V HA 0.538 4.658 4.120 0.000 0.000 0.316 29 V C 0.405 176.600 176.094 0.169 0.000 1.111 29 V CA -0.887 61.424 62.300 0.018 0.000 1.029 29 V CB 0.777 32.645 31.823 0.074 0.000 1.170 29 V HN 0.596 nan 8.190 nan 0.000 0.452 30 W N -0.464 120.859 121.300 0.038 0.000 1.625 30 W HA 0.550 5.210 4.660 0.000 0.000 0.529 30 W C 1.486 178.034 176.519 0.048 0.000 2.068 30 W CA 0.907 58.273 57.345 0.035 0.000 2.305 30 W CB -0.005 29.470 29.460 0.025 0.000 2.192 30 W HN 0.557 nan 8.180 nan 0.000 0.835 31 V N -2.454 117.638 119.914 0.297 0.000 3.160 31 V HA -0.065 4.055 4.120 0.000 0.000 0.235 31 V C 1.034 177.181 176.094 0.088 0.000 1.736 31 V CA 0.993 63.389 62.300 0.160 0.000 0.970 31 V CB -0.496 31.399 31.823 0.120 0.000 0.981 31 V HN 0.358 nan 8.190 nan 0.000 0.415 32 V N -0.235 119.690 119.914 0.018 0.000 0.421 32 V HA -0.417 3.703 4.120 0.000 0.000 0.092 32 V C 1.227 177.309 176.094 -0.021 0.000 2.633 32 V CA 3.260 65.539 62.300 -0.036 0.000 3.758 32 V CB -1.448 30.374 31.823 -0.003 0.000 1.024 32 V HN 1.082 nan 8.190 nan 0.000 1.077 33 E N -1.172 119.034 120.200 0.011 0.000 3.440 33 E HA -0.277 4.073 4.350 0.000 0.000 0.328 33 E C 1.021 177.621 176.600 -0.000 0.000 1.514 33 E CA 2.625 59.032 56.400 0.011 0.000 1.926 33 E CB -1.600 28.104 29.700 0.007 0.000 1.874 33 E HN 0.925 nan 8.360 nan 0.000 0.471 34 G N -1.891 106.906 108.800 -0.004 0.000 2.549 34 G HA2 0.119 4.079 3.960 0.000 0.000 0.219 34 G HA3 0.119 4.079 3.960 0.000 0.000 0.219 34 G C 0.850 175.740 174.900 -0.018 0.000 1.677 34 G CA 0.619 45.715 45.100 -0.008 0.000 0.929 34 G HN 0.344 nan 8.290 nan 0.000 0.549 35 S N 0.829 116.517 115.700 -0.019 0.000 2.597 35 S HA 0.306 4.776 4.470 0.000 0.000 0.224 35 S C 0.624 175.202 174.600 -0.036 0.000 0.955 35 S CA -0.094 58.090 58.200 -0.027 0.000 0.933 35 S CB 0.152 63.340 63.200 -0.020 0.000 0.788 35 S HN 0.157 nan 8.310 nan 0.000 0.488 36 K N 1.901 122.278 120.400 -0.037 0.000 2.531 36 K HA 0.476 4.796 4.320 0.000 0.000 0.265 36 K C 0.279 176.832 176.600 -0.077 0.000 1.045 36 K CA -0.556 55.703 56.287 -0.046 0.000 1.040 36 K CB 0.342 32.826 32.500 -0.026 0.000 1.436 36 K HN 0.017 nan 8.250 nan 0.000 0.571 37 K N 0.209 120.557 120.400 -0.087 0.000 3.537 37 K HA 0.143 4.463 4.320 0.000 0.000 0.147 37 K C -0.286 176.250 176.600 -0.106 0.000 0.968 37 K CA -0.232 55.964 56.287 -0.152 0.000 0.879 37 K CB -0.149 32.184 32.500 -0.279 0.000 0.691 37 K HN 0.439 nan 8.250 nan 0.000 0.416 38 R N 0.300 120.787 120.500 -0.021 0.000 3.016 38 R HA 0.198 4.538 4.340 0.000 0.000 0.285 38 R C -0.151 176.210 176.300 0.101 0.000 1.041 38 R CA -0.332 55.787 56.100 0.032 0.000 1.196 38 R CB 0.129 30.454 30.300 0.043 0.000 1.160 38 R HN 0.041 nan 8.270 nan 0.000 0.530 39 L N 1.014 122.312 121.223 0.125 0.000 2.324 39 L HA 0.196 4.536 4.340 0.000 0.000 0.274 39 L C -0.350 176.606 176.870 0.144 0.000 1.012 39 L CA 0.178 55.127 54.840 0.181 0.000 0.859 39 L CB 1.382 43.539 42.059 0.164 0.000 1.224 39 L HN 0.460 nan 8.230 nan 0.000 0.429 40 Q N 2.422 122.320 119.800 0.164 0.000 2.288 40 Q HA 0.680 5.020 4.340 0.000 0.000 0.258 40 Q C -0.419 175.685 176.000 0.173 0.000 0.957 40 Q CA -0.405 55.492 55.803 0.157 0.000 0.919 40 Q CB 1.253 30.097 28.738 0.177 0.000 1.185 40 Q HN 0.737 nan 8.270 nan 0.000 0.408 41 A N 3.810 126.722 122.820 0.153 0.000 2.293 41 A HA 0.583 4.903 4.320 0.000 0.000 0.302 41 A C -1.345 176.386 177.584 0.245 0.000 1.119 41 A CA -0.392 51.743 52.037 0.164 0.000 0.823 41 A CB 0.520 19.580 19.000 0.101 0.000 1.097 41 A HN 0.764 nan 8.150 nan 0.000 0.491 42 F N 1.233 121.258 119.950 0.124 0.000 2.949 42 F HA 0.286 4.813 4.527 0.000 0.000 0.376 42 F C -0.096 175.800 175.800 0.160 0.000 1.205 42 F CA -0.302 57.802 58.000 0.172 0.000 1.155 42 F CB 1.204 40.394 39.000 0.317 0.000 1.495 42 F HN 0.584 nan 8.300 nan 0.000 0.551 43 E N 3.500 123.705 120.200 0.008 0.000 2.166 43 E HA 0.430 4.780 4.350 0.000 0.000 0.279 43 E C 0.132 176.750 176.600 0.030 0.000 1.095 43 E CA 0.107 56.535 56.400 0.047 0.000 0.888 43 E CB 1.205 30.894 29.700 -0.018 0.000 1.041 43 E HN 0.857 nan 8.360 nan 0.000 0.414 44 G N 1.294 110.216 108.800 0.204 0.000 3.166 44 G HA2 0.552 4.512 3.960 0.000 0.000 0.267 44 G HA3 0.552 4.512 3.960 0.000 0.000 0.267 44 G C -1.096 173.872 174.900 0.113 0.000 1.256 44 G CA -0.342 44.882 45.100 0.207 0.000 0.859 44 G HN 0.274 nan 8.290 nan 0.000 0.590 45 V N 0.940 120.906 119.914 0.086 0.000 2.559 45 V HA 0.260 4.380 4.120 0.000 0.000 0.289 45 V C -0.104 175.962 176.094 -0.046 0.000 1.036 45 V CA -0.629 61.669 62.300 -0.004 0.000 0.887 45 V CB 1.385 33.193 31.823 -0.025 0.000 1.022 45 V HN 0.642 nan 8.190 nan 0.000 0.442 46 V N 6.342 126.173 119.914 -0.137 0.000 2.486 46 V HA -0.031 4.089 4.120 0.000 0.000 0.290 46 V C 1.423 177.414 176.094 -0.171 0.000 0.991 46 V CA 1.099 63.266 62.300 -0.223 0.000 1.142 46 V CB -0.546 30.971 31.823 -0.510 0.000 0.926 46 V HN 0.878 nan 8.190 nan 0.000 0.472 47 I N 2.173 122.668 120.570 -0.126 0.000 3.039 47 I HA 0.576 4.746 4.170 0.000 0.000 0.270 47 I C 1.066 177.051 176.117 -0.219 0.000 1.150 47 I CA 0.593 61.798 61.300 -0.157 0.000 1.448 47 I CB 0.193 38.128 38.000 -0.108 0.000 1.197 47 I HN 0.549 nan 8.210 nan 0.000 0.450 48 A N 1.246 123.976 122.820 -0.150 0.000 2.347 48 A HA 0.867 5.187 4.320 0.000 0.000 0.301 48 A C -0.885 176.671 177.584 -0.048 0.000 1.163 48 A CA -0.631 51.327 52.037 -0.133 0.000 0.860 48 A CB 2.000 20.991 19.000 -0.015 0.000 1.367 48 A HN 0.332 nan 8.150 nan 0.000 0.461 49 I N -0.736 119.838 120.570 0.006 0.000 2.775 49 I HA 0.322 4.492 4.170 0.000 0.000 0.295 49 I C 0.921 177.109 176.117 0.119 0.000 1.287 49 I CA -0.939 60.400 61.300 0.064 0.000 1.029 49 I CB 1.931 39.934 38.000 0.006 0.000 1.282 49 I HN 1.037 nan 8.210 nan 0.000 0.426 50 R N 4.471 125.090 120.500 0.199 0.000 1.931 50 R HA -0.019 4.321 4.340 0.000 0.000 0.124 50 R C -0.104 176.271 176.300 0.126 0.000 0.579 50 R CA 0.943 57.149 56.100 0.178 0.000 1.636 50 R CB -0.522 29.916 30.300 0.230 0.000 0.504 50 R HN 0.695 nan 8.270 nan 0.000 0.680 51 N N 0.543 119.315 118.700 0.120 0.000 2.765 51 N HA -0.099 4.641 4.740 0.000 0.000 0.254 51 N C -1.121 174.442 175.510 0.088 0.000 1.094 51 N CA 0.697 53.803 53.050 0.093 0.000 0.680 51 N CB -0.337 38.195 38.487 0.077 0.000 0.902 51 N HN 0.467 nan 8.380 nan 0.000 0.557 52 R N -0.237 120.321 120.500 0.097 0.000 2.470 52 R HA 0.369 4.709 4.340 0.000 0.000 0.354 52 R C 1.172 177.520 176.300 0.080 0.000 1.058 52 R CA 0.285 56.447 56.100 0.102 0.000 1.183 52 R CB -0.040 30.342 30.300 0.137 0.000 1.398 52 R HN 0.565 nan 8.270 nan 0.000 0.679 53 G N 1.106 109.944 108.800 0.062 0.000 2.566 53 G HA2 -0.415 3.545 3.960 0.000 0.000 0.280 53 G HA3 -0.415 3.545 3.960 0.000 0.000 0.280 53 G C 0.896 175.832 174.900 0.060 0.000 1.225 53 G CA 0.265 45.378 45.100 0.022 0.000 0.966 53 G HN 0.306 nan 8.290 nan 0.000 0.560 54 L N 1.562 122.717 121.223 -0.112 0.000 2.013 54 L HA 0.015 4.355 4.340 0.000 0.000 0.212 54 L C 1.736 178.649 176.870 0.071 0.000 1.073 54 L CA 2.551 57.381 54.840 -0.017 0.000 0.753 54 L CB -0.965 40.916 42.059 -0.297 0.000 0.890 54 L HN 0.641 nan 8.230 nan 0.000 0.432 55 H N 0.764 119.909 119.070 0.126 0.000 3.086 55 H HA 0.442 4.998 4.556 0.000 0.000 0.265 55 H C -0.216 175.147 175.328 0.058 0.000 1.092 55 H CA 0.094 56.184 56.048 0.070 0.000 1.487 55 H CB -0.165 29.625 29.762 0.047 0.000 1.514 55 H HN 0.207 nan 8.280 nan 0.000 0.497 56 S N 1.241 117.001 115.700 0.099 0.000 2.535 56 S HA 0.700 5.170 4.470 0.000 0.000 0.272 56 S C -0.577 174.032 174.600 0.016 0.000 1.149 56 S CA -0.647 57.587 58.200 0.057 0.000 0.888 56 S CB 2.453 65.650 63.200 -0.004 0.000 1.110 56 S HN 0.856 nan 8.310 nan 0.000 0.463 57 A N 1.218 124.102 122.820 0.108 0.000 2.485 57 A HA 0.953 5.273 4.320 0.000 0.000 0.292 57 A C -0.552 177.297 177.584 0.441 0.000 1.147 57 A CA -0.743 51.353 52.037 0.099 0.000 0.750 57 A CB 0.765 19.801 19.000 0.059 0.000 1.331 57 A HN 0.748 nan 8.150 nan 0.000 0.419 58 F N -0.057 119.999 119.950 0.176 0.000 2.485 58 F HA 0.201 4.728 4.527 0.000 0.000 0.274 58 F C 0.365 176.197 175.800 0.054 0.000 0.963 58 F CA 0.587 58.701 58.000 0.191 0.000 1.169 58 F CB 0.156 39.411 39.000 0.425 0.000 1.145 58 F HN 0.517 nan 8.300 nan 0.000 0.682 59 T N 1.666 116.353 114.554 0.220 0.000 1.451 59 T HA -0.001 4.349 4.350 0.000 0.000 0.669 59 T C -0.868 173.871 174.700 0.065 0.000 0.957 59 T CA -0.051 62.078 62.100 0.049 0.000 3.547 59 T CB -1.619 67.294 68.868 0.075 0.000 2.038 59 T HN 0.393 nan 8.240 nan 0.000 0.411 60 V N 0.955 120.899 119.914 0.051 0.000 2.623 60 V HA 0.856 4.976 4.120 0.000 0.000 0.304 60 V C 0.095 176.288 176.094 0.166 0.000 1.054 60 V CA -1.359 61.014 62.300 0.122 0.000 0.882 60 V CB 2.213 34.186 31.823 0.250 0.000 1.002 60 V HN 0.672 nan 8.190 nan 0.000 0.424 61 R N 2.990 123.554 120.500 0.106 0.000 2.582 61 R HA 0.485 4.825 4.340 0.000 0.000 0.271 61 R C 0.330 176.697 176.300 0.111 0.000 1.078 61 R CA 0.019 56.176 56.100 0.095 0.000 1.127 61 R CB 1.305 31.622 30.300 0.028 0.000 1.038 61 R HN 1.029 nan 8.270 nan 0.000 0.500 62 K N 0.717 121.160 120.400 0.071 0.000 2.826 62 K HA 0.190 4.510 4.320 0.000 0.000 0.195 62 K C -0.261 176.312 176.600 -0.046 0.000 1.516 62 K CA -0.044 56.231 56.287 -0.020 0.000 1.213 62 K CB 0.646 33.044 32.500 -0.171 0.000 1.762 62 K HN 0.509 nan 8.250 nan 0.000 0.583 63 I N 2.325 122.880 120.570 -0.026 0.000 6.738 63 I HA -0.293 3.877 4.170 0.000 0.000 0.126 63 I C 0.134 176.221 176.117 -0.049 0.000 1.829 63 I CA -0.216 61.068 61.300 -0.027 0.000 2.040 63 I CB -1.634 36.352 38.000 -0.023 0.000 3.535 63 I HN 0.216 nan 8.210 nan 0.000 0.170 64 S N 2.089 117.754 115.700 -0.059 0.000 2.118 64 S HA -0.044 4.426 4.470 0.000 0.000 0.160 64 S C 0.921 175.495 174.600 -0.043 0.000 1.407 64 S CA 0.955 59.112 58.200 -0.072 0.000 2.425 64 S CB -0.034 63.123 63.200 -0.072 0.000 0.270 64 S HN 0.720 nan 8.310 nan 0.000 0.349 65 N N 1.497 120.179 118.700 -0.030 0.000 2.874 65 N HA 0.322 5.062 4.740 0.000 0.000 0.316 65 N C 0.825 176.327 175.510 -0.014 0.000 1.205 65 N CA 0.617 53.656 53.050 -0.019 0.000 1.180 65 N CB -0.586 37.894 38.487 -0.012 0.000 1.450 65 N HN 0.704 nan 8.380 nan 0.000 0.528 66 G N -0.194 108.596 108.800 -0.016 0.000 2.458 66 G HA2 -0.366 3.594 3.960 0.000 0.000 0.237 66 G HA3 -0.366 3.594 3.960 0.000 0.000 0.237 66 G C 0.117 175.011 174.900 -0.009 0.000 1.113 66 G CA 0.161 45.254 45.100 -0.012 0.000 0.655 66 G HN 0.547 nan 8.290 nan 0.000 0.513 67 E N 1.042 121.238 120.200 -0.007 0.000 2.191 67 E HA 0.537 4.887 4.350 0.000 0.000 0.278 67 E C 0.833 177.432 176.600 -0.002 0.000 0.972 67 E CA -0.196 56.203 56.400 -0.003 0.000 0.804 67 E CB 0.869 30.570 29.700 0.001 0.000 1.110 67 E HN 0.482 nan 8.360 nan 0.000 0.394 68 G N 1.918 110.720 108.800 0.002 0.000 2.442 68 G HA2 0.396 4.356 3.960 0.000 0.000 0.249 68 G HA3 0.396 4.356 3.960 0.000 0.000 0.249 68 G C -0.315 174.600 174.900 0.025 0.000 1.263 68 G CA -0.177 44.928 45.100 0.008 0.000 0.846 68 G HN 0.410 nan 8.290 nan 0.000 0.555 69 V N -0.435 119.508 119.914 0.049 0.000 3.040 69 V HA 0.867 4.987 4.120 0.000 0.000 0.312 69 V C -0.726 175.444 176.094 0.127 0.000 1.115 69 V CA -1.232 61.122 62.300 0.090 0.000 0.998 69 V CB 2.153 34.059 31.823 0.138 0.000 1.042 69 V HN 0.776 nan 8.190 nan 0.000 0.433 70 E N 1.356 121.610 120.200 0.090 0.000 2.275 70 E HA 0.600 4.950 4.350 0.000 0.000 0.270 70 E C -1.253 175.293 176.600 -0.091 0.000 0.882 70 E CA -0.824 55.600 56.400 0.040 0.000 0.758 70 E CB 2.355 32.063 29.700 0.013 0.000 1.195 70 E HN 0.807 nan 8.360 nan 0.000 0.419 71 R N 3.261 123.600 120.500 -0.268 0.000 2.451 71 R HA 0.327 4.667 4.340 0.000 0.000 0.307 71 R C -1.076 174.813 176.300 -0.684 0.000 0.965 71 R CA -0.589 55.124 56.100 -0.646 0.000 0.865 71 R CB 1.242 30.733 30.300 -1.348 0.000 1.174 71 R HN 0.313 nan 8.270 nan 0.000 0.455 72 V N 2.884 122.509 119.914 -0.482 0.000 2.258 72 V HA 0.422 4.542 4.120 0.000 0.000 0.258 72 V C 0.092 175.977 176.094 -0.348 0.000 1.121 72 V CA -0.804 61.313 62.300 -0.305 0.000 0.942 72 V CB -0.701 31.039 31.823 -0.139 0.000 1.170 72 V HN 0.465 nan 8.190 nan 0.000 0.487 73 F N 2.206 122.018 119.950 -0.230 0.000 2.514 73 F HA 0.322 4.849 4.527 -0.000 0.000 0.309 73 F C 1.515 177.079 175.800 -0.393 0.000 1.279 73 F CA 0.151 57.913 58.000 -0.395 0.000 1.304 73 F CB 0.391 38.968 39.000 -0.706 0.000 1.223 73 F HN 0.368 nan 8.300 nan 0.000 0.563 74 Q N -0.122 119.568 119.800 -0.183 0.000 2.129 74 Q HA 0.083 4.423 4.340 0.000 0.000 0.274 74 Q C 1.352 177.179 176.000 -0.289 0.000 0.854 74 Q CA 0.435 56.129 55.803 -0.182 0.000 1.123 74 Q CB 0.468 29.156 28.738 -0.083 0.000 1.226 74 Q HN 1.000 nan 8.270 nan 0.000 0.454 75 T N 0.791 114.992 114.554 -0.588 0.000 11.002 75 T HA -0.327 4.023 4.350 0.000 0.000 0.378 75 T C 1.027 175.548 174.700 -0.299 0.000 1.487 75 T CA 2.486 64.244 62.100 -0.570 0.000 2.214 75 T CB -0.678 67.926 68.868 -0.440 0.000 2.641 75 T HN 0.577 nan 8.240 nan 0.000 0.842 76 H N 1.677 120.680 119.070 -0.111 0.000 2.696 76 H HA 0.513 5.069 4.556 0.000 0.000 0.288 76 H C 0.802 176.065 175.328 -0.108 0.000 1.096 76 H CA 0.759 56.751 56.048 -0.094 0.000 1.202 76 H CB -0.947 28.775 29.762 -0.066 0.000 1.279 76 H HN 0.347 nan 8.280 nan 0.000 0.630 77 S N 0.818 116.478 115.700 -0.067 0.000 2.462 77 S HA 0.238 4.708 4.470 0.000 0.000 0.294 77 S C -1.540 172.941 174.600 -0.199 0.000 1.144 77 S CA -1.624 56.514 58.200 -0.103 0.000 1.088 77 S CB 1.498 64.631 63.200 -0.110 0.000 1.009 77 S HN -0.039 nan 8.310 nan 0.000 0.484 78 P HA -0.161 nan 4.420 nan 0.000 0.217 78 P C 1.546 178.367 177.300 -0.799 0.000 1.148 78 P CA 1.325 64.188 63.100 -0.395 0.000 0.834 78 P CB -0.190 31.350 31.700 -0.267 0.000 0.783 79 V N -3.414 116.112 119.914 -0.647 0.000 2.720 79 V HA -0.151 3.969 4.120 0.000 0.000 0.256 79 V C 2.055 177.831 176.094 -0.529 0.000 1.082 79 V CA 1.571 63.463 62.300 -0.680 0.000 1.101 79 V CB -1.575 30.135 31.823 -0.188 0.000 0.693 79 V HN -0.002 nan 8.190 nan 0.000 0.479 80 V N 0.628 120.295 119.914 -0.413 0.000 2.515 80 V HA -0.113 4.007 4.120 0.000 0.000 0.250 80 V C 1.702 177.592 176.094 -0.340 0.000 1.058 80 V CA 2.349 64.435 62.300 -0.358 0.000 1.064 80 V CB -0.455 31.162 31.823 -0.344 0.000 0.675 80 V HN 0.993 nan 8.190 nan 0.000 0.461 81 D N 0.131 120.300 120.400 -0.386 0.000 3.927 81 D HA -0.235 4.405 4.640 0.000 0.000 0.142 81 D C 0.497 176.701 176.300 -0.161 0.000 0.830 81 D CA 1.985 55.816 54.000 -0.281 0.000 1.091 81 D CB -1.171 39.469 40.800 -0.266 0.000 0.495 81 D HN 0.698 nan 8.370 nan 0.000 0.489 82 S N 0.296 115.932 115.700 -0.107 0.000 2.616 82 S HA 0.571 5.041 4.470 0.000 0.000 0.277 82 S C 0.128 174.682 174.600 -0.078 0.000 1.234 82 S CA -0.595 57.563 58.200 -0.070 0.000 1.028 82 S CB 2.035 65.218 63.200 -0.028 0.000 0.988 82 S HN 0.738 nan 8.310 nan 0.000 0.522 83 I N 1.797 122.330 120.570 -0.062 0.000 2.590 83 I HA 0.319 4.489 4.170 0.000 0.000 0.283 83 I C -0.062 176.037 176.117 -0.031 0.000 1.154 83 I CA -0.097 61.176 61.300 -0.044 0.000 1.067 83 I CB 1.333 39.314 38.000 -0.032 0.000 1.243 83 I HN 0.860 nan 8.210 nan 0.000 0.451 84 S N 4.400 120.107 115.700 0.012 0.000 2.625 84 S HA 0.355 4.825 4.470 0.000 0.000 0.258 84 S C 0.483 175.115 174.600 0.055 0.000 1.256 84 S CA 0.464 58.677 58.200 0.022 0.000 0.983 84 S CB 1.499 64.721 63.200 0.035 0.000 1.032 84 S HN 0.667 nan 8.310 nan 0.000 0.572 85 V N 0.306 120.254 119.914 0.056 0.000 3.392 85 V HA 0.269 4.389 4.120 0.000 0.000 0.285 85 V C 0.921 177.051 176.094 0.060 0.000 1.582 85 V CA 0.678 63.030 62.300 0.087 0.000 1.034 85 V CB -0.578 31.284 31.823 0.066 0.000 0.846 85 V HN 0.994 nan 8.190 nan 0.000 0.431 86 K N 1.488 121.914 120.400 0.044 0.000 1.940 86 K HA -0.307 4.013 4.320 0.000 0.000 0.138 86 K C 0.847 177.461 176.600 0.022 0.000 0.893 86 K CA 2.578 58.884 56.287 0.031 0.000 0.361 86 K CB -0.770 31.751 32.500 0.034 0.000 0.695 86 K HN 0.597 nan 8.250 nan 0.000 0.838 87 R N 1.490 122.000 120.500 0.017 0.000 2.474 87 R HA 0.336 4.676 4.340 0.000 0.000 0.295 87 R C -0.683 175.619 176.300 0.002 0.000 0.980 87 R CA -0.578 55.527 56.100 0.008 0.000 0.934 87 R CB 0.827 31.129 30.300 0.003 0.000 1.101 87 R HN 0.508 nan 8.270 nan 0.000 0.469 88 R N 1.743 122.243 120.500 0.000 0.000 2.711 88 R HA 0.726 5.066 4.340 0.000 0.000 0.284 88 R C -0.861 175.432 176.300 -0.010 0.000 0.968 88 R CA -0.987 55.109 56.100 -0.006 0.000 0.924 88 R CB 2.029 32.331 30.300 0.003 0.000 1.162 88 R HN 0.663 nan 8.270 nan 0.000 0.465 89 G N 0.175 108.964 108.800 -0.018 0.000 2.696 89 G HA2 0.570 4.530 3.960 0.000 0.000 0.295 89 G HA3 0.570 4.530 3.960 0.000 0.000 0.295 89 G C -1.455 173.438 174.900 -0.011 0.000 1.398 89 G CA -0.906 44.187 45.100 -0.013 0.000 0.920 89 G HN 0.746 nan 8.290 nan 0.000 0.492 90 A N 0.267 123.084 122.820 -0.004 0.000 2.366 90 A HA 0.639 4.959 4.320 0.000 0.000 0.272 90 A C 0.548 178.137 177.584 0.009 0.000 1.135 90 A CA -0.235 51.802 52.037 -0.000 0.000 0.804 90 A CB 1.172 20.173 19.000 0.001 0.000 1.064 90 A HN 1.061 nan 8.150 nan 0.000 0.499 91 V N 2.206 122.127 119.914 0.011 0.000 3.103 91 V HA 0.290 4.410 4.120 0.000 0.000 0.229 91 V C 1.090 177.200 176.094 0.026 0.000 1.304 91 V CA 0.642 62.964 62.300 0.037 0.000 1.298 91 V CB -0.404 31.445 31.823 0.044 0.000 1.093 91 V HN 1.091 nan 8.190 nan 0.000 0.489 92 R N 0.838 121.340 120.500 0.004 0.000 3.157 92 R HA -0.176 4.164 4.340 0.000 0.000 0.259 92 R C -0.652 175.632 176.300 -0.026 0.000 1.018 92 R CA 0.607 56.699 56.100 -0.013 0.000 0.678 92 R CB -0.990 29.298 30.300 -0.020 0.000 1.225 92 R HN 0.424 nan 8.270 nan 0.000 0.408 93 K N -1.030 119.362 120.400 -0.014 0.000 2.610 93 K HA 0.475 4.795 4.320 0.000 0.000 0.267 93 K C -0.021 176.567 176.600 -0.021 0.000 0.943 93 K CA 0.194 56.469 56.287 -0.020 0.000 0.862 93 K CB 1.127 33.635 32.500 0.014 0.000 1.376 93 K HN 0.116 nan 8.250 nan 0.000 0.412 94 A N 2.016 124.815 122.820 -0.034 0.000 1.903 94 A HA 0.182 4.502 4.320 0.000 0.000 0.213 94 A C -0.057 177.469 177.584 -0.097 0.000 1.185 94 A CA 1.257 53.267 52.037 -0.047 0.000 0.628 94 A CB -0.039 18.944 19.000 -0.029 0.000 0.830 94 A HN 0.339 nan 8.150 nan 0.000 0.446 95 K N -0.377 119.942 120.400 -0.134 0.000 2.413 95 K HA 0.595 4.915 4.320 0.000 0.000 0.257 95 K C -1.294 175.155 176.600 -0.252 0.000 0.946 95 K CA -0.235 55.840 56.287 -0.353 0.000 0.823 95 K CB 1.511 33.693 32.500 -0.531 0.000 1.109 95 K HN 0.056 nan 8.250 nan 0.000 0.427 96 L N 4.543 125.595 121.223 -0.286 0.000 2.923 96 L HA 0.289 4.629 4.340 0.000 0.000 0.231 96 L C 0.214 176.953 176.870 -0.218 0.000 1.300 96 L CA 0.238 55.009 54.840 -0.115 0.000 1.184 96 L CB -0.685 41.259 42.059 -0.191 0.000 1.511 96 L HN 0.757 nan 8.230 nan 0.000 0.448 97 Y N -1.209 119.136 120.300 0.076 0.000 2.337 97 Y HA -0.266 4.284 4.550 0.000 0.000 0.293 97 Y C 2.094 177.996 175.900 0.003 0.000 1.123 97 Y CA 0.682 58.794 58.100 0.021 0.000 1.201 97 Y CB -0.268 38.228 38.460 0.060 0.000 1.011 97 Y HN 0.526 nan 8.280 nan 0.000 0.545 98 Y N -1.731 118.646 120.300 0.128 0.000 2.556 98 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 98 Y C 1.540 177.469 175.900 0.048 0.000 1.149 98 Y CA 0.371 58.515 58.100 0.073 0.000 1.329 98 Y CB -0.730 37.754 38.460 0.041 0.000 0.975 98 Y HN 0.089 nan 8.280 nan 0.000 0.561 99 L N 0.637 121.492 121.223 -0.613 0.000 2.645 99 L HA 0.120 4.460 4.340 0.000 0.000 0.235 99 L C 1.481 178.244 176.870 -0.178 0.000 1.150 99 L CA 0.654 55.198 54.840 -0.493 0.000 0.911 99 L CB -0.693 41.033 42.059 -0.555 0.000 1.077 99 L HN 0.276 nan 8.230 nan 0.000 0.438 100 R N 1.497 121.952 120.500 -0.074 0.000 2.094 100 R HA -0.089 4.251 4.340 0.000 0.000 0.214 100 R C 0.574 176.866 176.300 -0.015 0.000 1.174 100 R CA 0.949 57.040 56.100 -0.014 0.000 0.919 100 R CB -0.430 29.885 30.300 0.026 0.000 0.795 100 R HN 0.188 nan 8.270 nan 0.000 0.465 101 E N 1.555 121.759 120.200 0.005 0.000 2.443 101 E HA 0.026 4.376 4.350 0.000 0.000 0.310 101 E C 0.291 176.895 176.600 0.007 0.000 1.202 101 E CA 0.266 56.672 56.400 0.009 0.000 1.301 101 E CB 0.004 29.716 29.700 0.020 0.000 1.104 101 E HN 0.114 nan 8.360 nan 0.000 0.487 102 R N 0.540 121.034 120.500 -0.010 0.000 2.191 102 R HA 0.243 4.583 4.340 0.000 0.000 0.187 102 R C -0.037 176.258 176.300 -0.007 0.000 1.078 102 R CA 0.897 56.990 56.100 -0.010 0.000 1.139 102 R CB -0.420 29.855 30.300 -0.043 0.000 1.120 102 R HN 0.478 nan 8.270 nan 0.000 0.536 103 T N -0.303 114.243 114.554 -0.014 0.000 0.541 103 T HA -0.140 4.210 4.350 0.000 0.000 0.774 103 T C 0.511 175.204 174.700 -0.011 0.000 0.992 103 T CA 0.372 62.466 62.100 -0.011 0.000 4.077 103 T CB -0.805 68.060 68.868 -0.004 0.000 2.303 103 T HN 0.554 nan 8.240 nan 0.000 0.398 104 G N 0.678 109.472 108.800 -0.009 0.000 2.583 104 G HA2 0.229 4.189 3.960 0.000 0.000 0.230 104 G HA3 0.229 4.189 3.960 0.000 0.000 0.230 104 G C 0.916 175.813 174.900 -0.004 0.000 1.249 104 G CA 0.748 45.843 45.100 -0.008 0.000 0.857 104 G HN 1.055 nan 8.290 nan 0.000 0.569 105 K N -0.080 120.318 120.400 -0.003 0.000 9.127 105 K HA -0.366 3.954 4.320 0.000 0.000 0.501 105 K C 2.256 178.860 176.600 0.005 0.000 0.371 105 K CA 2.547 58.835 56.287 0.001 0.000 1.951 105 K CB -1.865 30.637 32.500 0.003 0.000 0.721 105 K HN 1.074 nan 8.250 nan 0.000 1.023 106 A N 0.697 123.521 122.820 0.006 0.000 2.066 106 A HA 0.231 4.551 4.320 0.000 0.000 0.218 106 A C 2.229 179.819 177.584 0.010 0.000 1.157 106 A CA 2.296 54.342 52.037 0.015 0.000 0.670 106 A CB -0.299 18.711 19.000 0.016 0.000 0.804 106 A HN 0.574 nan 8.150 nan 0.000 0.453 107 A N -0.490 122.325 122.820 -0.008 0.000 2.030 107 A HA 0.171 4.491 4.320 0.000 0.000 0.215 107 A C 1.234 178.803 177.584 -0.026 0.000 1.164 107 A CA -0.282 51.736 52.037 -0.032 0.000 0.697 107 A CB -0.187 18.788 19.000 -0.041 0.000 0.827 107 A HN 0.450 nan 8.150 nan 0.000 0.457 108 R N 0.799 121.293 120.500 -0.010 0.000 2.584 108 R HA -0.000 4.340 4.340 0.000 0.000 0.315 108 R C -0.546 175.755 176.300 0.001 0.000 0.863 108 R CA 0.657 56.754 56.100 -0.005 0.000 1.139 108 R CB -0.466 29.835 30.300 0.002 0.000 0.880 108 R HN 0.639 nan 8.270 nan 0.000 0.413 109 I N 0.522 121.088 120.570 -0.007 0.000 2.354 109 I HA 0.358 4.528 4.170 0.000 0.000 0.292 109 I C -0.310 175.809 176.117 0.004 0.000 0.989 109 I CA -1.401 59.899 61.300 0.001 0.000 1.188 109 I CB 1.604 39.594 38.000 -0.018 0.000 1.342 109 I HN 0.095 nan 8.210 nan 0.000 0.457 110 K N 4.614 125.021 120.400 0.013 0.000 2.489 110 K HA 0.051 4.371 4.320 0.000 0.000 0.278 110 K C 0.265 176.867 176.600 0.003 0.000 1.000 110 K CA 0.104 56.396 56.287 0.008 0.000 1.012 110 K CB 0.353 32.860 32.500 0.012 0.000 0.903 110 K HN 0.727 nan 8.250 nan 0.000 0.485 111 E N 1.740 121.940 120.200 0.001 0.000 2.569 111 E HA -0.019 4.331 4.350 0.000 0.000 0.258 111 E C 0.812 177.411 176.600 -0.001 0.000 1.390 111 E CA -0.005 56.394 56.400 -0.002 0.000 1.049 111 E CB 0.245 29.945 29.700 -0.001 0.000 1.009 111 E HN 0.419 nan 8.360 nan 0.000 0.580 112 R N -0.504 119.994 120.500 -0.002 0.000 2.048 112 R HA 0.174 4.514 4.340 0.000 0.000 0.221 112 R C -0.055 176.245 176.300 -0.000 0.000 1.174 112 R CA 0.772 56.871 56.100 -0.002 0.000 0.971 112 R CB -0.589 29.710 30.300 -0.001 0.000 0.863 112 R HN 0.581 nan 8.270 nan 0.000 0.439 113 L N 1.504 122.727 121.223 0.000 0.000 3.295 113 L HA -0.223 4.117 4.340 0.000 0.000 0.686 113 L C -1.560 175.310 176.870 0.000 0.000 1.088 113 L CA 0.829 55.669 54.840 0.000 0.000 1.255 113 L CB -1.172 40.887 42.059 0.000 0.000 1.713 113 L HN 0.639 nan 8.230 nan 0.000 0.868 114 N N 0.000 118.700 118.700 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 53.050 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