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 2qov_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 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 N N 2.162 120.859 118.700 -0.005 0.000 2.022 2 N HA -0.008 4.732 4.740 -0.000 0.000 0.194 2 N C 1.912 177.416 175.510 -0.010 0.000 1.057 2 N CA 2.280 55.326 53.050 -0.008 0.000 0.849 2 N CB -0.530 37.954 38.487 -0.006 0.000 1.044 2 N HN 0.552 nan 8.380 nan 0.000 0.424 3 I N 1.020 121.586 120.570 -0.008 0.000 2.127 3 I HA -0.156 4.014 4.170 -0.000 0.000 0.241 3 I C 0.735 176.844 176.117 -0.012 0.000 1.075 3 I CA 1.037 62.331 61.300 -0.009 0.000 1.334 3 I CB -0.672 37.325 38.000 -0.006 0.000 1.040 3 I HN 0.145 nan 8.210 nan 0.000 0.405 4 I N 0.717 121.282 120.570 -0.009 0.000 3.524 4 I HA -0.112 4.058 4.170 -0.000 0.000 0.239 4 I C 1.860 177.964 176.117 -0.022 0.000 1.291 4 I CA 0.240 61.534 61.300 -0.010 0.000 1.048 4 I CB -0.087 37.914 38.000 0.002 0.000 1.528 4 I HN 0.321 nan 8.210 nan 0.000 0.814 5 K N 0.682 121.061 120.400 -0.034 0.000 6.035 5 K HA -0.306 4.014 4.320 -0.000 0.000 0.451 5 K C 1.548 178.111 176.600 -0.062 0.000 0.399 5 K CA 2.305 58.559 56.287 -0.056 0.000 1.899 5 K CB -1.183 31.293 32.500 -0.040 0.000 0.814 5 K HN 0.809 nan 8.250 nan 0.000 0.694 6 Q N 0.599 120.373 119.800 -0.043 0.000 2.291 6 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 6 Q C 1.924 177.897 176.000 -0.046 0.000 0.970 6 Q CA 1.332 57.110 55.803 -0.041 0.000 0.876 6 Q CB 0.058 28.779 28.738 -0.028 0.000 0.935 6 Q HN 0.437 nan 8.270 nan 0.000 0.455 7 L N 0.386 121.583 121.223 -0.044 0.000 2.307 7 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 7 L C 2.041 178.871 176.870 -0.065 0.000 1.099 7 L CA 1.081 55.896 54.840 -0.042 0.000 0.816 7 L CB -0.140 41.904 42.059 -0.026 0.000 0.952 7 L HN 0.114 nan 8.230 nan 0.000 0.455 8 E N -0.274 119.871 120.200 -0.092 0.000 2.021 8 E HA -0.223 4.127 4.350 -0.000 0.000 0.189 8 E C 1.910 178.404 176.600 -0.176 0.000 0.980 8 E CA 1.065 57.373 56.400 -0.154 0.000 0.803 8 E CB -0.212 29.362 29.700 -0.210 0.000 0.766 8 E HN 0.600 nan 8.360 nan 0.000 0.449 9 Q N 1.221 120.930 119.800 -0.151 0.000 2.368 9 Q HA -0.197 4.143 4.340 -0.000 0.000 0.210 9 Q C 1.732 177.666 176.000 -0.110 0.000 0.982 9 Q CA 1.416 57.133 55.803 -0.143 0.000 0.884 9 Q CB -0.219 28.458 28.738 -0.101 0.000 0.933 9 Q HN 0.286 nan 8.270 nan 0.000 0.460 10 E N 0.418 120.564 120.200 -0.090 0.000 2.358 10 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 10 E C 1.770 178.330 176.600 -0.067 0.000 1.010 10 E CA 0.561 56.923 56.400 -0.065 0.000 0.856 10 E CB 0.267 29.938 29.700 -0.049 0.000 0.795 10 E HN 0.498 nan 8.360 nan 0.000 0.504 11 Q N -0.642 119.102 119.800 -0.093 0.000 2.431 11 Q HA 0.182 4.522 4.340 -0.000 0.000 0.244 11 Q C 0.216 176.149 176.000 -0.112 0.000 0.880 11 Q CA -0.272 55.480 55.803 -0.085 0.000 0.954 11 Q CB 0.518 29.211 28.738 -0.076 0.000 1.105 11 Q HN 0.244 nan 8.270 nan 0.000 0.558 12 M N 2.679 122.151 119.600 -0.214 0.000 2.219 12 M HA -0.101 4.379 4.480 -0.000 0.000 0.340 12 M C 0.345 176.596 176.300 -0.081 0.000 1.135 12 M CA 0.975 56.052 55.300 -0.372 0.000 0.976 12 M CB 0.201 32.475 32.600 -0.544 0.000 1.713 12 M HN -0.006 nan 8.290 nan 0.000 0.457 13 K N 2.728 123.261 120.400 0.221 0.000 2.240 13 K HA 0.348 4.668 4.320 -0.000 0.000 0.237 13 K C -0.346 176.339 176.600 0.140 0.000 1.027 13 K CA -0.775 55.605 56.287 0.153 0.000 0.937 13 K CB 1.019 33.580 32.500 0.101 0.000 1.171 13 K HN 0.708 nan 8.250 nan 0.000 0.479 14 Q N -0.519 119.310 119.800 0.049 0.000 2.103 14 Q HA 0.034 4.374 4.340 -0.000 0.000 0.219 14 Q C -0.608 175.391 176.000 -0.001 0.000 0.784 14 Q CA 0.025 55.847 55.803 0.032 0.000 1.014 14 Q CB 0.724 29.472 28.738 0.017 0.000 1.183 14 Q HN 0.715 nan 8.270 nan 0.000 0.469 15 D N 0.885 121.269 120.400 -0.027 0.000 2.352 15 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 15 D C -0.274 175.985 176.300 -0.070 0.000 1.148 15 D CA -0.026 53.948 54.000 -0.043 0.000 0.844 15 D CB 0.562 41.330 40.800 -0.054 0.000 0.933 15 D HN 0.061 nan 8.370 nan 0.000 0.507 16 V N 0.041 119.907 119.914 -0.081 0.000 2.304 16 V HA 0.558 4.677 4.120 -0.000 0.000 0.269 16 V C -1.916 174.150 176.094 -0.047 0.000 1.036 16 V CA -1.489 60.741 62.300 -0.116 0.000 0.840 16 V CB 0.316 32.013 31.823 -0.210 0.000 1.036 16 V HN -0.005 nan 8.190 nan 0.000 0.466 17 P HA 0.235 nan 4.420 nan 0.000 0.276 17 P C 0.249 177.607 177.300 0.095 0.000 1.261 17 P CA -0.200 62.927 63.100 0.046 0.000 0.800 17 P CB 1.062 32.800 31.700 0.065 0.000 1.066 18 S N 0.333 116.097 115.700 0.107 0.000 2.626 18 S HA 0.052 4.522 4.470 -0.000 0.000 0.303 18 S C -0.220 174.537 174.600 0.261 0.000 1.256 18 S CA -0.176 58.108 58.200 0.139 0.000 1.069 18 S CB -1.061 62.193 63.200 0.091 0.000 0.807 18 S HN 0.355 nan 8.310 nan 0.000 0.500 19 F N 3.519 123.472 119.950 0.004 0.000 2.656 19 F HA 0.814 5.341 4.527 0.000 0.000 0.394 19 F C 0.485 176.269 175.800 -0.027 0.000 1.168 19 F CA -1.316 56.669 58.000 -0.025 0.000 1.135 19 F CB 1.338 40.318 39.000 -0.033 0.000 1.480 19 F HN 0.655 nan 8.300 nan 0.000 0.500 20 R N 0.318 120.720 120.500 -0.164 0.000 3.791 20 R HA 0.107 4.447 4.340 -0.000 0.000 0.261 20 R C -2.645 173.492 176.300 -0.271 0.000 0.979 20 R CA -0.690 55.324 56.100 -0.144 0.000 1.020 20 R CB 0.970 31.200 30.300 -0.116 0.000 1.256 20 R HN 0.148 nan 8.270 nan 0.000 0.563 21 P HA 0.003 nan 4.420 nan 0.000 0.223 21 P C 0.767 177.979 177.300 -0.146 0.000 1.151 21 P CA 1.616 64.639 63.100 -0.129 0.000 0.787 21 P CB 0.282 31.965 31.700 -0.028 0.000 0.788 22 G N -0.107 108.618 108.800 -0.126 0.000 2.453 22 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 22 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 22 G C 0.372 175.180 174.900 -0.153 0.000 1.147 22 G CA 0.041 45.078 45.100 -0.105 0.000 0.802 22 G HN 0.205 nan 8.290 nan 0.000 0.535 23 D N 0.319 120.585 120.400 -0.223 0.000 2.383 23 D HA 0.130 4.770 4.640 -0.000 0.000 0.233 23 D C 1.831 177.979 176.300 -0.254 0.000 1.233 23 D CA 1.118 54.965 54.000 -0.255 0.000 0.881 23 D CB 0.818 41.383 40.800 -0.391 0.000 1.212 23 D HN 0.265 nan 8.370 nan 0.000 0.467 24 T N -2.735 111.707 114.554 -0.187 0.000 3.046 24 T HA 0.211 4.561 4.350 -0.000 0.000 0.242 24 T C 1.070 175.701 174.700 -0.115 0.000 1.018 24 T CA 0.529 62.548 62.100 -0.134 0.000 1.131 24 T CB -0.499 68.320 68.868 -0.080 0.000 0.904 24 T HN 0.855 nan 8.240 nan 0.000 0.459 25 V N -0.265 119.592 119.914 -0.095 0.000 3.760 25 V HA -0.177 3.943 4.120 -0.000 0.000 0.535 25 V C -0.585 175.553 176.094 0.072 0.000 0.682 25 V CA 0.332 62.636 62.300 0.008 0.000 2.097 25 V CB -0.789 31.056 31.823 0.038 0.000 2.497 25 V HN 0.943 nan 8.190 nan 0.000 0.518 26 E N 1.758 122.031 120.200 0.122 0.000 2.923 26 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 26 E C -0.513 176.173 176.600 0.144 0.000 1.157 26 E CA -0.573 55.899 56.400 0.120 0.000 0.795 26 E CB 1.469 31.212 29.700 0.070 0.000 1.454 26 E HN 1.041 nan 8.360 nan 0.000 0.386 27 V N 3.547 123.586 119.914 0.208 0.000 2.763 27 V HA 0.034 4.154 4.120 -0.000 0.000 0.306 27 V C 0.245 176.354 176.094 0.025 0.000 1.059 27 V CA 0.499 62.849 62.300 0.083 0.000 1.138 27 V CB 0.656 32.458 31.823 -0.036 0.000 0.940 27 V HN 0.474 nan 8.190 nan 0.000 0.489 28 K N 4.429 124.787 120.400 -0.070 0.000 2.604 28 K HA 0.608 4.928 4.320 -0.000 0.000 0.247 28 K C -0.871 175.675 176.600 -0.090 0.000 0.956 28 K CA -0.500 55.774 56.287 -0.021 0.000 0.896 28 K CB 2.018 34.531 32.500 0.021 0.000 1.131 28 K HN 0.565 nan 8.250 nan 0.000 0.440 29 V N -1.530 118.353 119.914 -0.052 0.000 3.103 29 V HA 0.589 4.709 4.120 -0.000 0.000 0.318 29 V C 0.023 176.220 176.094 0.172 0.000 1.114 29 V CA -1.077 61.184 62.300 -0.065 0.000 1.020 29 V CB 1.174 32.925 31.823 -0.120 0.000 1.085 29 V HN 0.563 nan 8.190 nan 0.000 0.446 30 W N -0.215 121.069 121.300 -0.027 0.000 1.738 30 W HA 0.670 5.330 4.660 -0.000 0.000 0.433 30 W C 1.246 177.772 176.519 0.012 0.000 1.942 30 W CA 0.321 57.662 57.345 -0.006 0.000 2.155 30 W CB 0.552 30.005 29.460 -0.011 0.000 1.489 30 W HN 0.502 nan 8.180 nan 0.000 0.768 31 V N -1.354 118.713 119.914 0.254 0.000 3.093 31 V HA -0.005 4.115 4.120 -0.000 0.000 0.251 31 V C 0.960 177.107 176.094 0.088 0.000 1.719 31 V CA 1.048 63.434 62.300 0.142 0.000 1.026 31 V CB -0.285 31.599 31.823 0.102 0.000 0.926 31 V HN 0.468 nan 8.190 nan 0.000 0.396 32 V N -0.476 119.461 119.914 0.039 0.000 0.473 32 V HA -0.390 3.730 4.120 -0.000 0.000 0.092 32 V C 1.051 177.135 176.094 -0.017 0.000 2.433 32 V CA 2.956 65.251 62.300 -0.008 0.000 3.661 32 V CB -1.504 30.338 31.823 0.032 0.000 0.941 32 V HN 1.014 nan 8.190 nan 0.000 0.987 33 E N -1.599 118.607 120.200 0.009 0.000 3.964 33 E HA -0.209 4.141 4.350 -0.000 0.000 0.215 33 E C 0.944 177.543 176.600 -0.002 0.000 1.473 33 E CA 2.202 58.605 56.400 0.005 0.000 2.344 33 E CB -1.613 28.085 29.700 -0.004 0.000 2.114 33 E HN 1.019 nan 8.360 nan 0.000 0.475 34 G N -1.423 107.374 108.800 -0.005 0.000 2.605 34 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.215 34 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.215 34 G C 1.106 175.997 174.900 -0.016 0.000 1.279 34 G CA 1.192 46.288 45.100 -0.007 0.000 0.831 34 G HN 0.367 nan 8.290 nan 0.000 0.560 35 S N 0.328 116.015 115.700 -0.022 0.000 2.512 35 S HA 0.225 4.695 4.470 -0.000 0.000 0.216 35 S C 1.128 175.701 174.600 -0.045 0.000 1.006 35 S CA -0.296 57.886 58.200 -0.030 0.000 0.915 35 S CB 0.388 63.573 63.200 -0.025 0.000 0.824 35 S HN 0.224 nan 8.310 nan 0.000 0.497 36 K N 2.771 123.144 120.400 -0.045 0.000 2.916 36 K HA 0.207 4.527 4.320 -0.000 0.000 0.320 36 K C 0.629 177.170 176.600 -0.098 0.000 1.032 36 K CA 0.079 56.330 56.287 -0.061 0.000 1.074 36 K CB -0.064 32.410 32.500 -0.043 0.000 1.192 36 K HN 0.347 nan 8.250 nan 0.000 0.468 37 K N -1.025 119.302 120.400 -0.123 0.000 2.657 37 K HA 0.017 4.337 4.320 -0.000 0.000 0.126 37 K C -0.166 176.302 176.600 -0.220 0.000 1.333 37 K CA -0.260 55.899 56.287 -0.214 0.000 1.072 37 K CB -0.515 31.786 32.500 -0.331 0.000 1.240 37 K HN 0.496 nan 8.250 nan 0.000 0.388 38 R N 1.206 121.643 120.500 -0.105 0.000 2.740 38 R HA 0.063 4.403 4.340 -0.000 0.000 0.263 38 R C -0.704 175.598 176.300 0.003 0.000 0.997 38 R CA -0.188 55.881 56.100 -0.051 0.000 1.108 38 R CB 0.145 30.439 30.300 -0.010 0.000 0.969 38 R HN -0.001 nan 8.270 nan 0.000 0.431 39 L N 2.177 123.434 121.223 0.056 0.000 2.257 39 L HA 0.223 4.563 4.340 -0.000 0.000 0.290 39 L C 0.415 177.360 176.870 0.125 0.000 1.044 39 L CA 0.150 55.085 54.840 0.158 0.000 0.810 39 L CB 1.174 43.346 42.059 0.189 0.000 1.193 39 L HN 0.649 nan 8.230 nan 0.000 0.425 40 Q N 2.352 122.239 119.800 0.145 0.000 2.261 40 Q HA 0.682 5.022 4.340 -0.000 0.000 0.252 40 Q C -0.702 175.386 176.000 0.147 0.000 0.915 40 Q CA -0.594 55.292 55.803 0.138 0.000 0.915 40 Q CB 1.309 30.143 28.738 0.160 0.000 1.204 40 Q HN 0.752 nan 8.270 nan 0.000 0.421 41 A N 4.122 127.026 122.820 0.140 0.000 2.276 41 A HA 0.456 4.776 4.320 -0.000 0.000 0.316 41 A C -1.380 176.331 177.584 0.212 0.000 1.229 41 A CA -0.471 51.652 52.037 0.143 0.000 0.851 41 A CB 0.248 19.300 19.000 0.086 0.000 1.165 41 A HN 0.787 nan 8.150 nan 0.000 0.513 42 F N 2.635 122.651 119.950 0.110 0.000 2.449 42 F HA 0.277 4.804 4.527 -0.000 0.000 0.329 42 F C 0.488 176.384 175.800 0.161 0.000 1.245 42 F CA -0.357 57.744 58.000 0.167 0.000 1.193 42 F CB 0.555 39.745 39.000 0.317 0.000 1.425 42 F HN 0.621 nan 8.300 nan 0.000 0.544 43 E N 2.422 122.629 120.200 0.012 0.000 2.265 43 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 43 E C -0.038 176.508 176.600 -0.090 0.000 1.067 43 E CA 0.328 56.736 56.400 0.013 0.000 0.900 43 E CB 0.985 30.676 29.700 -0.016 0.000 1.017 43 E HN 0.781 nan 8.360 nan 0.000 0.431 44 G N 2.352 111.166 108.800 0.022 0.000 3.187 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.175 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.175 44 G C -1.170 173.722 174.900 -0.013 0.000 1.112 44 G CA -0.211 44.879 45.100 -0.016 0.000 0.821 44 G HN 0.348 nan 8.290 nan 0.000 0.636 45 V N 1.158 121.064 119.914 -0.014 0.000 2.612 45 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 45 V C 0.133 176.171 176.094 -0.094 0.000 1.059 45 V CA -0.790 61.464 62.300 -0.077 0.000 0.886 45 V CB 1.327 33.096 31.823 -0.090 0.000 1.007 45 V HN 0.952 nan 8.190 nan 0.000 0.426 46 V N 4.188 124.001 119.914 -0.169 0.000 2.740 46 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 46 V C 0.837 176.840 176.094 -0.153 0.000 1.054 46 V CA 0.532 62.720 62.300 -0.186 0.000 1.106 46 V CB 0.363 31.976 31.823 -0.350 0.000 0.957 46 V HN 0.872 nan 8.190 nan 0.000 0.486 47 I N 1.085 121.572 120.570 -0.139 0.000 3.878 47 I HA 0.662 4.832 4.170 -0.000 0.000 0.273 47 I C 1.199 177.247 176.117 -0.114 0.000 1.165 47 I CA 0.402 61.605 61.300 -0.162 0.000 1.360 47 I CB 0.055 37.886 38.000 -0.282 0.000 1.539 47 I HN 0.706 nan 8.210 nan 0.000 0.447 48 A N 1.582 124.332 122.820 -0.116 0.000 2.717 48 A HA 0.862 5.182 4.320 -0.000 0.000 0.262 48 A C -0.508 177.127 177.584 0.085 0.000 1.483 48 A CA -0.491 51.561 52.037 0.026 0.000 0.889 48 A CB 1.329 20.351 19.000 0.037 0.000 1.604 48 A HN 0.377 nan 8.150 nan 0.000 0.523 49 I N -2.383 118.275 120.570 0.148 0.000 2.897 49 I HA 0.270 4.440 4.170 -0.000 0.000 0.299 49 I C 0.652 176.892 176.117 0.206 0.000 1.527 49 I CA -0.839 60.576 61.300 0.191 0.000 0.979 49 I CB 1.666 39.766 38.000 0.168 0.000 1.360 49 I HN 0.984 nan 8.210 nan 0.000 0.495 50 R N 3.046 123.698 120.500 0.252 0.000 1.730 50 R HA 0.246 4.586 4.340 -0.000 0.000 0.133 50 R C -0.043 176.349 176.300 0.153 0.000 0.773 50 R CA 0.509 56.732 56.100 0.204 0.000 1.633 50 R CB -0.496 29.930 30.300 0.209 0.000 0.594 50 R HN 0.652 nan 8.270 nan 0.000 0.666 51 N N 1.159 119.942 118.700 0.137 0.000 2.681 51 N HA -0.120 4.620 4.740 -0.000 0.000 0.259 51 N C -1.059 174.507 175.510 0.093 0.000 1.066 51 N CA 0.702 53.817 53.050 0.108 0.000 0.717 51 N CB -0.294 38.254 38.487 0.102 0.000 0.885 51 N HN 0.442 nan 8.380 nan 0.000 0.547 52 R N -0.066 120.490 120.500 0.093 0.000 2.568 52 R HA 0.338 4.678 4.340 -0.000 0.000 0.232 52 R C 1.000 177.330 176.300 0.049 0.000 1.412 52 R CA 0.254 56.405 56.100 0.085 0.000 1.492 52 R CB 0.076 30.446 30.300 0.117 0.000 1.441 52 R HN 0.561 nan 8.270 nan 0.000 0.768 53 G N 0.897 109.695 108.800 -0.003 0.000 2.641 53 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 53 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 53 G C 0.903 175.688 174.900 -0.191 0.000 1.315 53 G CA 0.046 45.078 45.100 -0.112 0.000 0.907 53 G HN 0.347 nan 8.290 nan 0.000 0.572 54 L N 0.710 121.690 121.223 -0.406 0.000 2.085 54 L HA -0.113 4.227 4.340 -0.000 0.000 0.218 54 L C 1.787 178.538 176.870 -0.198 0.000 1.080 54 L CA 2.742 57.296 54.840 -0.477 0.000 0.776 54 L CB -0.927 40.817 42.059 -0.526 0.000 0.891 54 L HN 0.690 nan 8.230 nan 0.000 0.437 55 H N 0.445 119.526 119.070 0.018 0.000 3.017 55 H HA 0.390 4.946 4.556 -0.000 0.000 0.276 55 H C -0.160 175.211 175.328 0.070 0.000 1.062 55 H CA 0.051 56.122 56.048 0.038 0.000 1.486 55 H CB 0.053 29.825 29.762 0.018 0.000 1.507 55 H HN 0.185 nan 8.280 nan 0.000 0.508 56 S N 1.936 117.730 115.700 0.157 0.000 2.672 56 S HA 0.579 5.049 4.470 -0.000 0.000 0.291 56 S C 0.204 174.840 174.600 0.060 0.000 1.145 56 S CA -0.740 57.524 58.200 0.106 0.000 1.013 56 S CB 1.983 65.221 63.200 0.064 0.000 1.017 56 S HN 0.849 nan 8.310 nan 0.000 0.487 57 A N 2.183 125.084 122.820 0.136 0.000 2.246 57 A HA 0.918 5.238 4.320 -0.000 0.000 0.291 57 A C -0.226 177.601 177.584 0.405 0.000 1.103 57 A CA -0.269 51.869 52.037 0.169 0.000 0.844 57 A CB 0.457 19.547 19.000 0.149 0.000 1.136 57 A HN 0.850 nan 8.150 nan 0.000 0.500 58 F N -1.441 118.559 119.950 0.083 0.000 1.901 58 F HA 0.152 4.679 4.527 0.000 0.000 0.239 58 F C 0.107 175.955 175.800 0.079 0.000 1.133 58 F CA 0.620 58.711 58.000 0.152 0.000 1.271 58 F CB 0.366 39.529 39.000 0.272 0.000 1.652 58 F HN 0.557 nan 8.300 nan 0.000 0.543 59 T N 1.964 116.614 114.554 0.159 0.000 1.309 59 T HA -0.076 4.274 4.350 -0.000 0.000 0.685 59 T C -0.935 173.757 174.700 -0.013 0.000 0.967 59 T CA -0.277 61.813 62.100 -0.016 0.000 3.630 59 T CB -1.499 67.337 68.868 -0.053 0.000 2.070 59 T HN 0.092 nan 8.240 nan 0.000 0.393 60 V N 4.318 124.223 119.914 -0.015 0.000 2.482 60 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 60 V C 0.538 176.704 176.094 0.120 0.000 1.026 60 V CA -1.027 61.324 62.300 0.086 0.000 0.856 60 V CB 1.981 33.976 31.823 0.287 0.000 1.001 60 V HN 0.685 nan 8.190 nan 0.000 0.424 61 R N 2.961 123.475 120.500 0.025 0.000 2.543 61 R HA 0.342 4.682 4.340 -0.000 0.000 0.277 61 R C 0.560 176.871 176.300 0.019 0.000 1.074 61 R CA 0.123 56.226 56.100 0.004 0.000 1.076 61 R CB 1.113 31.372 30.300 -0.069 0.000 0.993 61 R HN 0.818 nan 8.270 nan 0.000 0.459 62 K N 1.914 122.314 120.400 0.001 0.000 2.625 62 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 62 K C -0.152 176.392 176.600 -0.092 0.000 1.412 62 K CA -0.138 56.087 56.287 -0.103 0.000 0.989 62 K CB 0.553 32.892 32.500 -0.270 0.000 1.682 62 K HN 0.553 nan 8.250 nan 0.000 0.496 63 I N 2.621 123.160 120.570 -0.052 0.000 7.706 63 I HA -0.295 3.875 4.170 -0.000 0.000 0.126 63 I C -0.054 176.027 176.117 -0.060 0.000 1.832 63 I CA -0.205 61.069 61.300 -0.044 0.000 2.069 63 I CB -0.910 37.064 38.000 -0.044 0.000 3.675 63 I HN 0.320 nan 8.210 nan 0.000 0.179 64 S N 3.157 118.824 115.700 -0.055 0.000 2.479 64 S HA 0.079 4.549 4.470 -0.000 0.000 0.157 64 S C 0.718 175.297 174.600 -0.034 0.000 1.101 64 S CA 0.404 58.568 58.200 -0.060 0.000 1.696 64 S CB 0.007 63.172 63.200 -0.059 0.000 0.580 64 S HN 0.744 nan 8.310 nan 0.000 0.407 65 N N 2.032 120.720 118.700 -0.020 0.000 2.736 65 N HA 0.347 5.087 4.740 -0.000 0.000 0.307 65 N C 0.704 176.209 175.510 -0.009 0.000 1.212 65 N CA 0.556 53.599 53.050 -0.011 0.000 1.158 65 N CB -0.794 37.692 38.487 -0.002 0.000 1.460 65 N HN 0.721 nan 8.380 nan 0.000 0.514 66 G N -0.482 108.310 108.800 -0.014 0.000 2.200 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.268 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.268 66 G C -0.058 174.837 174.900 -0.008 0.000 0.986 66 G CA 0.339 45.432 45.100 -0.011 0.000 0.677 66 G HN 0.479 nan 8.290 nan 0.000 0.532 67 E N -0.294 119.902 120.200 -0.007 0.000 2.266 67 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 67 E C 0.387 176.986 176.600 -0.002 0.000 0.879 67 E CA 0.014 56.413 56.400 -0.001 0.000 0.762 67 E CB 1.580 31.284 29.700 0.007 0.000 1.199 67 E HN 0.377 nan 8.360 nan 0.000 0.422 68 G N 0.742 109.542 108.800 -0.000 0.000 2.353 68 G HA2 0.496 4.456 3.960 -0.000 0.000 0.284 68 G HA3 0.496 4.456 3.960 -0.000 0.000 0.284 68 G C -0.294 174.618 174.900 0.021 0.000 1.172 68 G CA -0.328 44.772 45.100 0.001 0.000 0.854 68 G HN 0.226 nan 8.290 nan 0.000 0.485 69 V N -0.166 119.774 119.914 0.044 0.000 2.925 69 V HA 0.864 4.984 4.120 -0.000 0.000 0.311 69 V C -0.810 175.364 176.094 0.133 0.000 1.104 69 V CA -1.168 61.189 62.300 0.094 0.000 0.954 69 V CB 2.046 33.967 31.823 0.163 0.000 1.022 69 V HN 0.775 nan 8.190 nan 0.000 0.427 70 E N 1.985 122.233 120.200 0.080 0.000 2.367 70 E HA 0.727 5.077 4.350 -0.000 0.000 0.273 70 E C -1.314 175.207 176.600 -0.131 0.000 0.903 70 E CA -1.025 55.390 56.400 0.025 0.000 0.764 70 E CB 3.315 32.991 29.700 -0.040 0.000 1.252 70 E HN 0.755 nan 8.360 nan 0.000 0.446 71 R N 1.090 121.412 120.500 -0.297 0.000 2.515 71 R HA 0.278 4.618 4.340 -0.000 0.000 0.291 71 R C -1.349 174.570 176.300 -0.634 0.000 1.046 71 R CA -0.521 55.194 56.100 -0.642 0.000 0.914 71 R CB 1.560 31.083 30.300 -1.296 0.000 1.191 71 R HN 0.382 nan 8.270 nan 0.000 0.435 72 V N 2.375 122.026 119.914 -0.439 0.000 2.258 72 V HA 0.461 4.581 4.120 -0.000 0.000 0.258 72 V C -0.204 175.762 176.094 -0.213 0.000 1.121 72 V CA -0.727 61.439 62.300 -0.223 0.000 0.942 72 V CB -0.548 31.221 31.823 -0.090 0.000 1.170 72 V HN 0.424 nan 8.190 nan 0.000 0.487 73 F N 2.350 122.294 119.950 -0.010 0.000 2.506 73 F HA 0.352 4.879 4.527 -0.000 0.000 0.351 73 F C 1.352 176.986 175.800 -0.276 0.000 1.136 73 F CA -0.113 57.767 58.000 -0.201 0.000 1.298 73 F CB 0.642 39.421 39.000 -0.369 0.000 1.145 73 F HN 0.421 nan 8.300 nan 0.000 0.593 74 Q N 2.556 122.325 119.800 -0.051 0.000 2.823 74 Q HA 0.110 4.450 4.340 -0.000 0.000 0.370 74 Q C 1.273 177.144 176.000 -0.216 0.000 1.110 74 Q CA 0.041 55.788 55.803 -0.093 0.000 0.990 74 Q CB -0.288 28.431 28.738 -0.032 0.000 1.383 74 Q HN 0.917 nan 8.270 nan 0.000 0.430 75 T N 0.336 114.602 114.554 -0.480 0.000 2.005 75 T HA -0.286 4.064 4.350 -0.000 0.000 0.144 75 T C 0.791 175.209 174.700 -0.470 0.000 1.765 75 T CA 2.050 63.751 62.100 -0.665 0.000 0.863 75 T CB -0.801 67.683 68.868 -0.640 0.000 0.768 75 T HN 0.590 nan 8.240 nan 0.000 0.434 76 H N 2.371 121.310 119.070 -0.219 0.000 4.160 76 H HA 0.467 5.023 4.556 -0.000 0.000 0.191 76 H C 0.504 175.739 175.328 -0.155 0.000 1.546 76 H CA 0.458 56.404 56.048 -0.169 0.000 1.415 76 H CB -0.695 28.990 29.762 -0.129 0.000 1.703 76 H HN 0.323 nan 8.280 nan 0.000 0.771 77 S N 0.832 116.449 115.700 -0.139 0.000 2.549 77 S HA 0.324 4.794 4.470 -0.000 0.000 0.280 77 S C -1.886 172.570 174.600 -0.240 0.000 1.109 77 S CA -1.550 56.560 58.200 -0.150 0.000 0.905 77 S CB 2.151 65.265 63.200 -0.144 0.000 1.081 77 S HN -0.017 nan 8.310 nan 0.000 0.477 78 P HA -0.147 nan 4.420 nan 0.000 0.213 78 P C 1.843 178.746 177.300 -0.662 0.000 1.170 78 P CA 2.181 65.029 63.100 -0.420 0.000 0.902 78 P CB -0.327 31.156 31.700 -0.362 0.000 0.789 79 V N -2.188 117.390 119.914 -0.561 0.000 2.317 79 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 79 V C 2.187 177.970 176.094 -0.518 0.000 1.065 79 V CA 2.260 64.228 62.300 -0.554 0.000 1.049 79 V CB -1.992 29.692 31.823 -0.231 0.000 0.651 79 V HN -0.006 nan 8.190 nan 0.000 0.450 80 V N 0.954 120.603 119.914 -0.442 0.000 2.370 80 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 80 V C 1.903 177.755 176.094 -0.403 0.000 1.068 80 V CA 2.821 64.842 62.300 -0.465 0.000 1.061 80 V CB -0.871 30.676 31.823 -0.460 0.000 0.656 80 V HN 1.097 nan 8.190 nan 0.000 0.455 81 D N -0.218 119.934 120.400 -0.414 0.000 4.049 81 D HA -0.254 4.386 4.640 -0.000 0.000 0.154 81 D C 0.763 176.949 176.300 -0.190 0.000 0.764 81 D CA 2.199 56.016 54.000 -0.306 0.000 1.058 81 D CB -1.257 39.384 40.800 -0.266 0.000 0.472 81 D HN 0.798 nan 8.370 nan 0.000 0.449 82 S N 0.167 115.795 115.700 -0.119 0.000 2.694 82 S HA 0.638 5.107 4.470 -0.000 0.000 0.278 82 S C 0.128 174.682 174.600 -0.076 0.000 1.152 82 S CA -0.172 57.985 58.200 -0.072 0.000 1.010 82 S CB 1.941 65.131 63.200 -0.017 0.000 1.104 82 S HN 1.021 nan 8.310 nan 0.000 0.547 83 I N 0.993 121.551 120.570 -0.020 0.000 2.743 83 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 83 I C -0.787 175.380 176.117 0.084 0.000 1.596 83 I CA -0.016 61.306 61.300 0.037 0.000 1.066 83 I CB 1.334 39.357 38.000 0.038 0.000 1.473 83 I HN 1.054 nan 8.210 nan 0.000 0.428 84 S N 5.342 121.110 115.700 0.114 0.000 2.745 84 S HA 0.596 5.066 4.470 -0.000 0.000 0.292 84 S C 0.293 174.982 174.600 0.148 0.000 1.133 84 S CA 0.215 58.479 58.200 0.106 0.000 0.998 84 S CB 2.099 65.341 63.200 0.070 0.000 1.087 84 S HN 0.776 nan 8.310 nan 0.000 0.551 85 V N 1.085 121.056 119.914 0.096 0.000 3.379 85 V HA 0.250 4.370 4.120 -0.000 0.000 0.249 85 V C 1.480 177.572 176.094 -0.003 0.000 1.184 85 V CA 1.855 64.189 62.300 0.056 0.000 1.106 85 V CB -0.963 30.889 31.823 0.048 0.000 0.826 85 V HN 1.164 nan 8.190 nan 0.000 0.465 86 K N 1.192 121.599 120.400 0.012 0.000 11.238 86 K HA -0.318 4.002 4.320 -0.000 0.000 0.527 86 K C 0.782 177.370 176.600 -0.019 0.000 0.396 86 K CA 2.577 58.862 56.287 -0.003 0.000 1.912 86 K CB -0.985 31.510 32.500 -0.009 0.000 0.792 86 K HN 0.608 nan 8.250 nan 0.000 1.257 87 R N 0.865 121.341 120.500 -0.040 0.000 2.549 87 R HA 0.255 4.595 4.340 -0.000 0.000 0.291 87 R C -0.965 175.294 176.300 -0.068 0.000 1.164 87 R CA -0.613 55.460 56.100 -0.044 0.000 0.973 87 R CB 0.764 31.042 30.300 -0.038 0.000 1.210 87 R HN 0.406 nan 8.270 nan 0.000 0.422 88 R N 1.893 122.356 120.500 -0.063 0.000 2.707 88 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 88 R C 0.003 176.266 176.300 -0.062 0.000 1.083 88 R CA -0.227 55.826 56.100 -0.078 0.000 1.182 88 R CB 0.779 31.044 30.300 -0.058 0.000 1.084 88 R HN 0.615 nan 8.270 nan 0.000 0.528 89 G N -0.872 107.890 108.800 -0.063 0.000 3.039 89 G HA2 0.587 4.547 3.960 -0.000 0.000 0.202 89 G HA3 0.587 4.547 3.960 -0.000 0.000 0.202 89 G C -1.720 173.162 174.900 -0.030 0.000 1.151 89 G CA -0.390 44.684 45.100 -0.043 0.000 0.836 89 G HN 0.754 nan 8.290 nan 0.000 0.598 90 A N -0.562 122.248 122.820 -0.017 0.000 2.375 90 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 90 A C 0.348 177.939 177.584 0.013 0.000 1.066 90 A CA 0.131 52.166 52.037 -0.004 0.000 0.722 90 A CB 1.516 20.516 19.000 -0.001 0.000 1.206 90 A HN 1.752 nan 8.150 nan 0.000 0.435 91 V N 0.506 120.431 119.914 0.017 0.000 2.996 91 V HA 0.405 4.525 4.120 -0.000 0.000 0.235 91 V C 1.316 177.428 176.094 0.030 0.000 1.205 91 V CA 1.072 63.401 62.300 0.047 0.000 1.225 91 V CB -0.880 30.975 31.823 0.054 0.000 0.995 91 V HN 1.271 nan 8.190 nan 0.000 0.484 92 R N -0.125 120.383 120.500 0.014 0.000 3.922 92 R HA -0.205 4.135 4.340 -0.000 0.000 0.447 92 R C -0.141 176.158 176.300 -0.000 0.000 1.035 92 R CA 1.686 57.786 56.100 0.001 0.000 1.289 92 R CB -1.030 29.262 30.300 -0.013 0.000 1.906 92 R HN 0.567 nan 8.270 nan 0.000 0.540 93 K N -1.552 118.860 120.400 0.020 0.000 2.426 93 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 93 K C 0.030 176.669 176.600 0.064 0.000 0.941 93 K CA 0.178 56.485 56.287 0.033 0.000 0.808 93 K CB 1.787 34.304 32.500 0.029 0.000 1.265 93 K HN 0.109 nan 8.250 nan 0.000 0.432 94 A N 1.730 124.593 122.820 0.071 0.000 2.195 94 A HA 0.184 4.504 4.320 -0.000 0.000 0.210 94 A C -0.200 177.461 177.584 0.129 0.000 1.165 94 A CA 0.868 52.956 52.037 0.084 0.000 0.806 94 A CB 0.043 19.087 19.000 0.074 0.000 0.847 94 A HN 0.345 nan 8.150 nan 0.000 0.482 95 K N -0.560 119.944 120.400 0.174 0.000 2.507 95 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 95 K C -0.715 176.093 176.600 0.346 0.000 0.943 95 K CA -0.268 56.194 56.287 0.291 0.000 0.808 95 K CB 1.591 34.303 32.500 0.353 0.000 1.142 95 K HN -0.003 nan 8.250 nan 0.000 0.426 96 L N 3.696 125.063 121.223 0.239 0.000 2.928 96 L HA 0.248 4.588 4.340 -0.000 0.000 0.246 96 L C 0.292 177.163 176.870 0.002 0.000 1.239 96 L CA 0.234 55.169 54.840 0.158 0.000 1.035 96 L CB -0.656 41.370 42.059 -0.056 0.000 1.360 96 L HN 0.698 nan 8.230 nan 0.000 0.529 97 Y N -1.217 119.131 120.300 0.080 0.000 2.315 97 Y HA -0.333 4.217 4.550 -0.000 0.000 0.288 97 Y C 2.365 178.278 175.900 0.021 0.000 1.154 97 Y CA 1.890 60.009 58.100 0.033 0.000 1.229 97 Y CB -0.814 37.682 38.460 0.061 0.000 0.980 97 Y HN 0.498 nan 8.280 nan 0.000 0.540 98 Y N -1.896 118.494 120.300 0.150 0.000 2.242 98 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 98 Y C 1.889 177.815 175.900 0.044 0.000 1.137 98 Y CA 0.659 58.807 58.100 0.081 0.000 1.181 98 Y CB -0.903 37.592 38.460 0.058 0.000 0.989 98 Y HN 0.050 nan 8.280 nan 0.000 0.527 99 L N 1.050 121.599 121.223 -1.123 0.000 2.633 99 L HA -0.028 4.312 4.340 -0.000 0.000 0.235 99 L C 1.477 178.136 176.870 -0.353 0.000 1.163 99 L CA 0.957 55.274 54.840 -0.872 0.000 0.859 99 L CB -0.798 40.759 42.059 -0.837 0.000 0.973 99 L HN 0.324 nan 8.230 nan 0.000 0.451 100 R N 1.256 121.627 120.500 -0.215 0.000 1.369 100 R HA -0.130 4.210 4.340 -0.000 0.000 0.097 100 R C 0.224 176.477 176.300 -0.078 0.000 0.565 100 R CA 0.748 56.784 56.100 -0.106 0.000 1.907 100 R CB -0.411 29.873 30.300 -0.026 0.000 0.513 100 R HN 0.174 nan 8.270 nan 0.000 0.743 101 E N 1.506 121.688 120.200 -0.031 0.000 2.175 101 E HA -0.054 4.296 4.350 -0.000 0.000 0.247 101 E C 0.180 176.768 176.600 -0.020 0.000 1.259 101 E CA 0.515 56.905 56.400 -0.018 0.000 0.969 101 E CB -0.003 29.700 29.700 0.004 0.000 1.051 101 E HN 0.224 nan 8.360 nan 0.000 0.448 102 R N 1.337 121.815 120.500 -0.036 0.000 2.635 102 R HA 0.146 4.486 4.340 -0.000 0.000 0.241 102 R C 0.003 176.289 176.300 -0.023 0.000 0.941 102 R CA 0.547 56.630 56.100 -0.030 0.000 1.014 102 R CB -0.137 30.125 30.300 -0.063 0.000 1.517 102 R HN 0.566 nan 8.270 nan 0.000 0.594 103 T N 0.009 114.545 114.554 -0.029 0.000 0.541 103 T HA -0.198 4.152 4.350 -0.000 0.000 0.774 103 T C 0.738 175.424 174.700 -0.025 0.000 0.992 103 T CA 0.617 62.703 62.100 -0.024 0.000 4.077 103 T CB -1.025 67.835 68.868 -0.014 0.000 2.303 103 T HN 0.459 nan 8.240 nan 0.000 0.398 104 G N 0.199 108.987 108.800 -0.020 0.000 2.771 104 G HA2 0.295 4.255 3.960 -0.000 0.000 0.242 104 G HA3 0.295 4.255 3.960 -0.000 0.000 0.242 104 G C 0.842 175.734 174.900 -0.014 0.000 1.233 104 G CA 0.673 45.762 45.100 -0.019 0.000 0.858 104 G HN 1.009 nan 8.290 nan 0.000 0.591 105 K N -0.632 119.760 120.400 -0.013 0.000 11.046 105 K HA -0.375 3.945 4.320 -0.000 0.000 0.528 105 K C 2.374 178.971 176.600 -0.004 0.000 0.384 105 K CA 2.687 58.970 56.287 -0.007 0.000 1.939 105 K CB -1.920 30.578 32.500 -0.003 0.000 0.775 105 K HN 1.066 nan 8.250 nan 0.000 1.232 106 A N 1.093 123.913 122.820 -0.000 0.000 2.032 106 A HA 0.013 4.333 4.320 -0.000 0.000 0.221 106 A C 2.267 179.849 177.584 -0.003 0.000 1.165 106 A CA 3.101 55.144 52.037 0.010 0.000 0.645 106 A CB -0.550 18.459 19.000 0.015 0.000 0.807 106 A HN 0.697 nan 8.150 nan 0.000 0.453 107 A N -0.534 122.270 122.820 -0.026 0.000 2.168 107 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 107 A C 1.281 178.840 177.584 -0.042 0.000 1.152 107 A CA -0.021 51.985 52.037 -0.053 0.000 0.716 107 A CB -0.256 18.709 19.000 -0.058 0.000 0.794 107 A HN 0.538 nan 8.150 nan 0.000 0.465 108 R N 0.503 120.990 120.500 -0.021 0.000 2.484 108 R HA 0.297 4.637 4.340 -0.000 0.000 0.293 108 R C -0.411 175.885 176.300 -0.006 0.000 1.023 108 R CA 0.375 56.465 56.100 -0.016 0.000 1.037 108 R CB 0.046 30.342 30.300 -0.008 0.000 0.951 108 R HN 0.590 nan 8.270 nan 0.000 0.418 109 I N -0.133 120.429 120.570 -0.013 0.000 2.411 109 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 109 I C -0.618 175.495 176.117 -0.007 0.000 1.012 109 I CA -1.504 59.795 61.300 -0.002 0.000 1.119 109 I CB 1.680 39.670 38.000 -0.016 0.000 1.261 109 I HN 0.136 nan 8.210 nan 0.000 0.448 110 K N 4.537 124.939 120.400 0.002 0.000 2.543 110 K HA -0.049 4.271 4.320 -0.000 0.000 0.279 110 K C 0.363 176.956 176.600 -0.011 0.000 1.001 110 K CA 0.472 56.757 56.287 -0.003 0.000 1.088 110 K CB 0.326 32.828 32.500 0.002 0.000 0.863 110 K HN 0.740 nan 8.250 nan 0.000 0.488 111 E N 2.098 122.289 120.200 -0.015 0.000 2.470 111 E HA -0.053 4.297 4.350 -0.000 0.000 0.258 111 E C 0.895 177.484 176.600 -0.018 0.000 1.295 111 E CA -0.086 56.301 56.400 -0.020 0.000 1.032 111 E CB 0.220 29.909 29.700 -0.018 0.000 0.980 111 E HN 0.422 nan 8.360 nan 0.000 0.500 112 R N 0.011 120.497 120.500 -0.022 0.000 2.061 112 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 112 R C 0.041 176.333 176.300 -0.012 0.000 1.140 112 R CA 1.098 57.186 56.100 -0.019 0.000 0.940 112 R CB -0.784 29.503 30.300 -0.022 0.000 0.839 112 R HN 0.612 nan 8.270 nan 0.000 0.429 113 L N 0.993 122.210 121.223 -0.011 0.000 3.052 113 L HA -0.240 4.100 4.340 -0.000 0.000 0.652 113 L C -1.415 175.452 176.870 -0.005 0.000 1.019 113 L CA 1.475 56.311 54.840 -0.007 0.000 1.317 113 L CB -1.124 40.932 42.059 -0.006 0.000 1.728 113 L HN 0.805 nan 8.230 nan 0.000 0.839 114 N N 0.000 118.698 118.700 -0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667