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 2cbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYWVAQWARV DTGVWAYNPA DATA SEQUENCE DNSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SFNHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 A N 3.285 126.092 122.820 -0.022 0.000 2.425 2 A HA 0.691 4.997 4.320 -0.023 0.000 0.242 2 A C -2.406 175.158 177.584 -0.034 0.000 1.077 2 A CA -1.035 50.987 52.037 -0.025 0.000 0.781 2 A CB -0.500 18.486 19.000 -0.024 0.000 1.020 2 A HN 0.501 nan 8.150 nan 0.000 0.494 3 P HA 0.262 nan 4.420 nan 0.000 0.271 3 P C -0.275 176.989 177.300 -0.059 0.000 1.233 3 P CA 0.484 63.552 63.100 -0.052 0.000 0.764 3 P CB 0.732 32.407 31.700 -0.042 0.000 0.825 4 T N 0.415 114.925 114.554 -0.073 0.000 2.868 4 T HA 0.836 5.172 4.350 -0.023 0.000 0.306 4 T C -1.333 173.318 174.700 -0.082 0.000 1.224 4 T CA -0.985 61.075 62.100 -0.067 0.000 1.012 4 T CB 1.935 70.773 68.868 -0.050 0.000 1.221 4 T HN 0.261 nan 8.240 nan 0.000 0.499 5 A N 1.336 124.116 122.820 -0.068 0.000 2.435 5 A HA 0.946 5.252 4.320 -0.023 0.000 0.304 5 A C -0.079 177.480 177.584 -0.041 0.000 1.064 5 A CA -0.746 51.252 52.037 -0.064 0.000 0.727 5 A CB 1.625 20.588 19.000 -0.063 0.000 1.284 5 A HN 1.637 nan 8.150 nan 0.000 0.415 6 T N -1.309 113.224 114.554 -0.035 0.000 2.886 6 T HA 0.703 5.039 4.350 -0.023 0.000 0.292 6 T C -1.047 173.645 174.700 -0.015 0.000 1.012 6 T CA -0.650 61.436 62.100 -0.023 0.000 0.982 6 T CB 1.308 70.162 68.868 -0.023 0.000 1.018 6 T HN 0.909 nan 8.240 nan 0.000 0.451 7 V N 2.229 122.138 119.914 -0.008 0.000 2.577 7 V HA 0.827 4.933 4.120 -0.023 0.000 0.303 7 V C -0.172 175.915 176.094 -0.011 0.000 1.042 7 V CA -0.512 61.785 62.300 -0.005 0.000 0.872 7 V CB 1.805 33.632 31.823 0.006 0.000 0.998 7 V HN 1.204 nan 8.190 nan 0.000 0.423 8 T N 6.510 121.056 114.554 -0.014 0.000 3.105 8 T HA 0.520 4.857 4.350 -0.023 0.000 0.321 8 T C -3.016 171.672 174.700 -0.020 0.000 1.135 8 T CA -1.079 61.011 62.100 -0.018 0.000 1.053 8 T CB 2.358 71.218 68.868 -0.013 0.000 1.133 8 T HN 0.526 nan 8.240 nan 0.000 0.463 9 P HA 0.262 nan 4.420 nan 0.000 0.272 9 P C 0.112 177.379 177.300 -0.055 0.000 1.230 9 P CA -0.308 62.770 63.100 -0.036 0.000 0.788 9 P CB 1.021 32.697 31.700 -0.040 0.000 0.949 10 S N -1.097 114.571 115.700 -0.054 0.000 2.632 10 S HA 0.192 4.649 4.470 -0.023 0.000 0.237 10 S C 0.571 175.115 174.600 -0.092 0.000 1.037 10 S CA -0.198 57.963 58.200 -0.066 0.000 1.009 10 S CB -0.306 62.878 63.200 -0.026 0.000 0.974 10 S HN 0.638 nan 8.310 nan 0.000 0.544 11 S N -0.446 115.205 115.700 -0.081 0.000 2.627 11 S HA 0.745 5.201 4.470 -0.023 0.000 0.283 11 S C 0.731 175.285 174.600 -0.077 0.000 1.127 11 S CA -0.198 57.959 58.200 -0.072 0.000 0.863 11 S CB 0.983 64.180 63.200 -0.005 0.000 1.121 11 S HN 1.410 nan 8.310 nan 0.000 0.479 12 G N 0.371 109.135 108.800 -0.059 0.000 2.160 12 G HA2 -0.208 3.738 3.960 -0.023 0.000 0.251 12 G HA3 -0.208 3.738 3.960 -0.023 0.000 0.251 12 G C -0.103 174.752 174.900 -0.075 0.000 1.008 12 G CA 0.452 45.537 45.100 -0.025 0.000 0.724 12 G HN 0.838 nan 8.290 nan 0.000 0.514 13 L N 0.195 121.286 121.223 -0.220 0.000 2.453 13 L HA 0.606 4.932 4.340 -0.023 0.000 0.261 13 L C 0.799 177.637 176.870 -0.053 0.000 1.179 13 L CA -0.247 54.421 54.840 -0.286 0.000 0.813 13 L CB 1.209 42.821 42.059 -0.745 0.000 1.110 13 L HN 0.163 nan 8.230 nan 0.000 0.466 14 S N -0.736 115.017 115.700 0.088 0.000 2.634 14 S HA 0.189 4.645 4.470 -0.023 0.000 0.296 14 S C -0.936 173.856 174.600 0.320 0.000 1.104 14 S CA -0.737 57.607 58.200 0.241 0.000 0.920 14 S CB 1.864 65.140 63.200 0.126 0.000 1.111 14 S HN 0.636 nan 8.310 nan 0.000 0.493 15 D N 0.367 120.928 120.400 0.268 0.000 2.401 15 D HA 0.314 4.940 4.640 -0.023 0.000 0.254 15 D C 1.015 177.403 176.300 0.147 0.000 1.192 15 D CA 1.409 55.535 54.000 0.209 0.000 0.885 15 D CB 0.478 41.335 40.800 0.095 0.000 1.147 15 D HN 0.892 nan 8.370 nan 0.000 0.478 16 G N 2.913 111.798 108.800 0.141 0.000 2.218 16 G HA2 -0.228 3.718 3.960 -0.023 0.000 0.216 16 G HA3 -0.228 3.718 3.960 -0.023 0.000 0.216 16 G C 0.597 175.541 174.900 0.073 0.000 0.994 16 G CA 0.169 45.322 45.100 0.090 0.000 0.637 16 G HN 0.616 nan 8.290 nan 0.000 0.505 17 T N 1.415 116.018 114.554 0.082 0.000 2.928 17 T HA 0.419 4.755 4.350 -0.023 0.000 0.305 17 T C 0.568 175.286 174.700 0.029 0.000 1.035 17 T CA 0.379 62.503 62.100 0.040 0.000 1.145 17 T CB 1.883 70.755 68.868 0.007 0.000 0.963 17 T HN 0.508 nan 8.240 nan 0.000 0.545 18 V N 5.250 125.174 119.914 0.017 0.000 2.370 18 V HA 0.463 4.569 4.120 -0.023 0.000 0.279 18 V C 0.398 176.493 176.094 0.002 0.000 1.029 18 V CA -0.653 61.655 62.300 0.013 0.000 0.870 18 V CB 1.054 32.885 31.823 0.013 0.000 0.984 18 V HN 0.776 nan 8.190 nan 0.000 0.451 19 V N 2.196 122.111 119.914 0.001 0.000 2.881 19 V HA 0.667 4.774 4.120 -0.023 0.000 0.316 19 V C -0.314 175.780 176.094 -0.001 0.000 1.070 19 V CA -1.142 61.154 62.300 -0.007 0.000 0.976 19 V CB 1.795 33.609 31.823 -0.016 0.000 1.038 19 V HN 0.813 nan 8.190 nan 0.000 0.446 20 K N 2.026 122.423 120.400 -0.005 0.000 2.211 20 K HA 0.673 4.980 4.320 -0.023 0.000 0.275 20 K C -1.396 175.202 176.600 -0.004 0.000 1.024 20 K CA -0.516 55.769 56.287 -0.004 0.000 0.887 20 K CB 1.603 34.098 32.500 -0.008 0.000 1.084 20 K HN 0.717 nan 8.250 nan 0.000 0.463 21 V N 3.172 123.086 119.914 -0.001 0.000 2.417 21 V HA 0.655 4.761 4.120 -0.023 0.000 0.291 21 V C -0.477 175.607 176.094 -0.016 0.000 1.024 21 V CA -0.819 61.480 62.300 -0.002 0.000 0.861 21 V CB 1.159 32.991 31.823 0.015 0.000 0.985 21 V HN 0.929 nan 8.190 nan 0.000 0.436 22 A N 3.390 126.193 122.820 -0.028 0.000 2.435 22 A HA 0.981 5.288 4.320 -0.023 0.000 0.304 22 A C -0.086 177.457 177.584 -0.068 0.000 1.064 22 A CA -0.228 51.782 52.037 -0.044 0.000 0.727 22 A CB 2.041 21.020 19.000 -0.036 0.000 1.284 22 A HN 1.119 nan 8.150 nan 0.000 0.415 23 G N -0.435 108.306 108.800 -0.098 0.000 2.524 23 G HA2 0.823 4.769 3.960 -0.023 0.000 0.310 23 G HA3 0.823 4.769 3.960 -0.023 0.000 0.310 23 G C -0.689 174.134 174.900 -0.128 0.000 1.279 23 G CA 0.055 45.068 45.100 -0.144 0.000 0.974 23 G HN 1.743 nan 8.290 nan 0.000 0.484 24 A N -0.299 122.450 122.820 -0.119 0.000 2.539 24 A HA 0.851 5.158 4.320 -0.023 0.000 0.296 24 A C 0.748 178.280 177.584 -0.086 0.000 1.073 24 A CA 0.219 52.203 52.037 -0.088 0.000 0.700 24 A CB 1.319 20.282 19.000 -0.060 0.000 1.296 24 A HN 2.585 nan 8.150 nan 0.000 0.405 25 G N -0.211 108.552 108.800 -0.063 0.000 2.153 25 G HA2 -0.177 3.770 3.960 -0.023 0.000 0.252 25 G HA3 -0.177 3.770 3.960 -0.023 0.000 0.252 25 G C 0.187 175.059 174.900 -0.046 0.000 0.994 25 G CA 0.747 45.819 45.100 -0.046 0.000 0.698 25 G HN 0.880 nan 8.290 nan 0.000 0.521 26 L N -0.865 120.313 121.223 -0.075 0.000 2.490 26 L HA 0.390 4.717 4.340 -0.023 0.000 0.245 26 L C 1.291 178.201 176.870 0.066 0.000 1.185 26 L CA -0.769 54.034 54.840 -0.063 0.000 0.813 26 L CB 0.231 42.116 42.059 -0.290 0.000 1.233 26 L HN 0.133 nan 8.230 nan 0.000 0.489 27 Q N 0.952 120.883 119.800 0.217 0.000 2.281 27 Q HA 0.276 4.603 4.340 -0.023 0.000 0.267 27 Q C -0.176 175.912 176.000 0.146 0.000 1.053 27 Q CA -0.507 55.398 55.803 0.170 0.000 0.905 27 Q CB 1.101 29.940 28.738 0.169 0.000 1.195 27 Q HN 0.615 nan 8.270 nan 0.000 0.398 28 A N 2.424 125.289 122.820 0.075 0.000 2.567 28 A HA 0.333 4.640 4.320 -0.023 0.000 0.240 28 A C 1.315 178.930 177.584 0.051 0.000 1.053 28 A CA 0.711 52.780 52.037 0.053 0.000 0.755 28 A CB -0.356 18.660 19.000 0.027 0.000 0.978 28 A HN 1.059 nan 8.150 nan 0.000 0.507 29 G N 2.304 111.133 108.800 0.048 0.000 2.168 29 G HA2 -0.227 3.720 3.960 -0.023 0.000 0.263 29 G HA3 -0.227 3.720 3.960 -0.023 0.000 0.263 29 G C 0.459 175.369 174.900 0.018 0.000 0.977 29 G CA 0.792 45.908 45.100 0.027 0.000 0.659 29 G HN 1.176 nan 8.290 nan 0.000 0.533 30 T N 0.973 115.557 114.554 0.050 0.000 2.882 30 T HA 0.653 4.989 4.350 -0.023 0.000 0.287 30 T C 0.588 175.241 174.700 -0.078 0.000 0.992 30 T CA 0.430 62.499 62.100 -0.050 0.000 1.076 30 T CB 1.651 70.442 68.868 -0.128 0.000 0.961 30 T HN 1.232 nan 8.240 nan 0.000 0.490 31 A N 3.084 125.783 122.820 -0.201 0.000 2.362 31 A HA 0.587 4.894 4.320 -0.023 0.000 0.276 31 A C -1.124 176.247 177.584 -0.354 0.000 1.153 31 A CA -0.300 51.603 52.037 -0.223 0.000 0.813 31 A CB -0.127 18.692 19.000 -0.303 0.000 1.081 31 A HN 0.815 nan 8.150 nan 0.000 0.507 32 Y N 1.105 121.326 120.300 -0.131 0.000 2.364 32 Y HA 0.320 4.856 4.550 -0.023 0.000 0.340 32 Y C 0.127 176.001 175.900 -0.044 0.000 0.975 32 Y CA -0.383 57.707 58.100 -0.017 0.000 1.089 32 Y CB 1.216 39.688 38.460 0.019 0.000 1.192 32 Y HN 0.693 nan 8.280 nan 0.000 0.454 33 W N 3.612 124.990 121.300 0.130 0.000 2.218 33 W HA 0.446 5.098 4.660 -0.014 0.000 0.326 33 W C -0.912 175.685 176.519 0.131 0.000 1.276 33 W CA -0.499 56.903 57.345 0.096 0.000 1.210 33 W CB 1.437 30.931 29.460 0.055 0.000 1.143 33 W HN 0.118 nan 8.180 nan 0.000 0.563 34 V N 3.103 123.191 119.914 0.289 0.000 2.409 34 V HA 0.757 4.863 4.120 -0.023 0.000 0.291 34 V C 0.078 176.293 176.094 0.202 0.000 1.020 34 V CA -0.722 61.705 62.300 0.211 0.000 0.848 34 V CB 0.844 32.738 31.823 0.118 0.000 0.990 34 V HN 0.591 nan 8.190 nan 0.000 0.430 35 A N 3.949 126.892 122.820 0.206 0.000 2.609 35 A HA 0.745 5.051 4.320 -0.023 0.000 0.291 35 A C -1.098 176.524 177.584 0.064 0.000 1.096 35 A CA -0.684 51.403 52.037 0.085 0.000 0.684 35 A CB 1.890 20.878 19.000 -0.020 0.000 1.282 35 A HN 0.690 nan 8.150 nan 0.000 0.412 36 Q N 0.311 120.049 119.800 -0.104 0.000 2.274 36 Q HA 0.491 4.817 4.340 -0.023 0.000 0.256 36 Q C -1.633 174.285 176.000 -0.136 0.000 0.927 36 Q CA -0.179 55.596 55.803 -0.047 0.000 0.939 36 Q CB 0.780 29.425 28.738 -0.154 0.000 1.201 36 Q HN 0.626 nan 8.270 nan 0.000 0.426 37 W N 1.758 123.188 121.300 0.218 0.000 2.736 37 W HA 0.755 5.397 4.660 -0.031 0.000 0.355 37 W C -0.727 176.105 176.519 0.522 0.000 1.102 37 W CA -0.558 57.015 57.345 0.380 0.000 1.164 37 W CB 2.019 31.663 29.460 0.306 0.000 1.422 37 W HN 0.670 nan 8.180 nan 0.000 0.572 38 A N 1.616 124.947 122.820 0.852 0.000 2.517 38 A HA 0.627 4.933 4.320 -0.023 0.000 0.297 38 A C -1.368 176.277 177.584 0.102 0.000 1.050 38 A CA -1.056 51.269 52.037 0.479 0.000 0.694 38 A CB 1.558 20.736 19.000 0.296 0.000 1.277 38 A HN 0.679 nan 8.150 nan 0.000 0.400 39 R N 2.346 122.524 120.500 -0.536 0.000 2.248 39 R HA 0.329 4.656 4.340 -0.023 0.000 0.337 39 R C 0.728 176.654 176.300 -0.623 0.000 1.085 39 R CA 0.267 55.646 56.100 -1.203 0.000 0.934 39 R CB 0.391 29.751 30.300 -1.566 0.000 1.034 39 R HN 0.897 nan 8.270 nan 0.000 0.465 40 V N -0.212 119.328 119.914 -0.623 0.000 3.306 40 V HA 0.199 4.305 4.120 -0.023 0.000 0.264 40 V C 0.176 176.004 176.094 -0.444 0.000 1.149 40 V CA 0.631 62.563 62.300 -0.613 0.000 1.143 40 V CB -0.384 30.617 31.823 -1.369 0.000 0.767 40 V HN 0.718 nan 8.190 nan 0.000 0.476 41 D N -1.701 118.434 120.400 -0.442 0.000 2.798 41 D HA 0.203 4.829 4.640 -0.023 0.000 0.265 41 D C -0.683 175.467 176.300 -0.251 0.000 1.223 41 D CA -0.186 53.671 54.000 -0.238 0.000 0.743 41 D CB 1.243 41.979 40.800 -0.107 0.000 1.276 41 D HN 0.051 nan 8.370 nan 0.000 0.421 42 T N 1.597 116.067 114.554 -0.140 0.000 2.750 42 T HA 0.424 4.761 4.350 -0.023 0.000 0.277 42 T C 1.381 176.035 174.700 -0.077 0.000 0.996 42 T CA 1.407 63.446 62.100 -0.103 0.000 1.195 42 T CB -0.101 68.742 68.868 -0.041 0.000 0.963 42 T HN 0.914 nan 8.240 nan 0.000 0.516 43 G N 2.409 111.174 108.800 -0.057 0.000 2.168 43 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.263 43 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.263 43 G C 0.143 175.079 174.900 0.060 0.000 0.977 43 G CA 0.104 45.235 45.100 0.051 0.000 0.659 43 G HN 0.825 nan 8.290 nan 0.000 0.533 44 V N -0.279 119.560 119.914 -0.126 0.000 2.444 44 V HA 0.735 4.841 4.120 -0.023 0.000 0.294 44 V C -0.414 175.508 176.094 -0.285 0.000 1.022 44 V CA -0.902 61.337 62.300 -0.102 0.000 0.850 44 V CB 1.156 32.868 31.823 -0.184 0.000 0.992 44 V HN 0.303 nan 8.190 nan 0.000 0.426 45 W N 2.662 123.972 121.300 0.017 0.000 2.761 45 W HA 0.842 5.488 4.660 -0.024 0.000 0.340 45 W C -0.005 176.718 176.519 0.341 0.000 1.072 45 W CA -0.493 56.948 57.345 0.159 0.000 1.215 45 W CB 2.124 31.714 29.460 0.217 0.000 1.420 45 W HN 0.667 nan 8.180 nan 0.000 0.519 46 A N 2.532 125.668 122.820 0.526 0.000 2.401 46 A HA 0.891 5.197 4.320 -0.023 0.000 0.310 46 A C -1.668 176.162 177.584 0.410 0.000 1.075 46 A CA -0.731 51.553 52.037 0.411 0.000 0.746 46 A CB 1.025 20.072 19.000 0.078 0.000 1.277 46 A HN 0.762 nan 8.150 nan 0.000 0.425 47 Y N 0.052 120.258 120.300 -0.156 0.000 2.659 47 Y HA 0.777 5.312 4.550 -0.026 0.000 0.333 47 Y C -0.293 175.445 175.900 -0.270 0.000 1.064 47 Y CA -1.396 56.353 58.100 -0.585 0.000 1.141 47 Y CB 1.346 38.827 38.460 -1.630 0.000 1.316 47 Y HN 0.506 nan 8.280 nan 0.000 0.509 48 N N 2.743 121.043 118.700 -0.667 0.000 2.699 48 N HA 0.346 5.072 4.740 -0.023 0.000 0.232 48 N C -2.116 173.158 175.510 -0.394 0.000 1.027 48 N CA -2.905 49.766 53.050 -0.632 0.000 0.920 48 N CB 1.022 38.871 38.487 -1.063 0.000 1.148 48 N HN 0.478 nan 8.380 nan 0.000 0.509 49 P HA -0.092 nan 4.420 nan 0.000 0.223 49 P C 0.816 178.028 177.300 -0.146 0.000 1.151 49 P CA 0.628 63.560 63.100 -0.280 0.000 0.787 49 P CB 0.255 31.642 31.700 -0.521 0.000 0.788 50 A N 0.152 122.886 122.820 -0.144 0.000 2.125 50 A HA -0.118 4.189 4.320 -0.023 0.000 0.219 50 A C 1.557 179.116 177.584 -0.041 0.000 1.156 50 A CA 1.451 53.447 52.037 -0.069 0.000 0.671 50 A CB -0.646 18.340 19.000 -0.024 0.000 0.794 50 A HN 0.127 nan 8.150 nan 0.000 0.459 51 D N -0.800 119.567 120.400 -0.054 0.000 2.620 51 D HA 0.032 4.658 4.640 -0.023 0.000 0.260 51 D C -0.304 175.994 176.300 -0.003 0.000 1.367 51 D CA -0.295 53.690 54.000 -0.025 0.000 0.805 51 D CB -0.054 40.726 40.800 -0.033 0.000 1.096 51 D HN 0.579 nan 8.370 nan 0.000 0.488 52 N N 0.690 119.405 118.700 0.024 0.000 2.317 52 N HA 0.151 4.877 4.740 -0.023 0.000 0.245 52 N C -0.165 175.404 175.510 0.100 0.000 1.294 52 N CA 0.041 53.148 53.050 0.094 0.000 0.924 52 N CB 1.485 40.089 38.487 0.194 0.000 1.186 52 N HN -0.133 nan 8.380 nan 0.000 0.495 53 S N -1.656 114.119 115.700 0.125 0.000 2.790 53 S HA 0.672 5.128 4.470 -0.023 0.000 0.292 53 S C -1.754 172.854 174.600 0.013 0.000 1.197 53 S CA -0.672 57.563 58.200 0.058 0.000 0.851 53 S CB 0.485 63.704 63.200 0.032 0.000 1.217 53 S HN 0.902 nan 8.310 nan 0.000 0.526 54 S N -0.025 115.627 115.700 -0.080 0.000 2.556 54 S HA 0.812 5.268 4.470 -0.023 0.000 0.271 54 S C -1.892 172.639 174.600 -0.115 0.000 1.135 54 S CA -0.302 57.779 58.200 -0.197 0.000 0.858 54 S CB 1.506 64.438 63.200 -0.446 0.000 1.114 54 S HN 1.231 nan 8.310 nan 0.000 0.468 55 V N 2.637 122.500 119.914 -0.085 0.000 3.048 55 V HA 0.704 4.810 4.120 -0.023 0.000 0.303 55 V C -1.072 175.027 176.094 0.007 0.000 1.214 55 V CA -0.232 62.048 62.300 -0.033 0.000 0.984 55 V CB 2.363 34.185 31.823 -0.002 0.000 1.054 55 V HN 0.975 nan 8.190 nan 0.000 0.430 56 T N 5.402 119.956 114.554 0.000 0.000 2.771 56 T HA 0.705 5.041 4.350 -0.023 0.000 0.281 56 T C 0.151 174.887 174.700 0.060 0.000 0.982 56 T CA 0.357 62.476 62.100 0.032 0.000 0.978 56 T CB 1.355 70.213 68.868 -0.017 0.000 0.930 56 T HN 1.239 nan 8.240 nan 0.000 0.447 57 A N 3.581 126.480 122.820 0.132 0.000 2.498 57 A HA 0.413 4.719 4.320 -0.023 0.000 0.239 57 A C 0.575 178.184 177.584 0.042 0.000 1.068 57 A CA -0.632 51.452 52.037 0.078 0.000 0.766 57 A CB -0.102 18.976 19.000 0.130 0.000 1.003 57 A HN 0.901 nan 8.150 nan 0.000 0.497 58 D N 1.279 121.687 120.400 0.014 0.000 2.414 58 D HA 0.397 5.024 4.640 -0.023 0.000 0.251 58 D C 1.126 177.432 176.300 0.009 0.000 1.252 58 D CA 0.085 54.089 54.000 0.007 0.000 0.999 58 D CB 0.358 41.156 40.800 -0.003 0.000 1.093 58 D HN 0.462 nan 8.370 nan 0.000 0.515 59 A N -0.186 122.637 122.820 0.005 0.000 2.139 59 A HA -0.208 4.098 4.320 -0.023 0.000 0.221 59 A C 1.429 179.015 177.584 0.003 0.000 1.159 59 A CA 1.132 53.172 52.037 0.005 0.000 0.662 59 A CB -0.731 18.270 19.000 0.001 0.000 0.796 59 A HN 0.552 nan 8.150 nan 0.000 0.463 60 N N -1.190 117.510 118.700 -0.001 0.000 2.236 60 N HA 0.168 4.895 4.740 -0.023 0.000 0.196 60 N C 1.059 176.564 175.510 -0.008 0.000 1.114 60 N CA 0.901 53.948 53.050 -0.005 0.000 0.859 60 N CB 0.571 39.053 38.487 -0.009 0.000 0.982 60 N HN 0.603 nan 8.380 nan 0.000 0.493 61 G N 0.479 109.278 108.800 -0.002 0.000 2.136 61 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.242 61 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.242 61 G C -0.162 174.711 174.900 -0.044 0.000 0.989 61 G CA 0.190 45.284 45.100 -0.009 0.000 0.682 61 G HN 0.305 nan 8.290 nan 0.000 0.522 62 S N -0.267 115.411 115.700 -0.037 0.000 2.549 62 S HA 0.932 5.388 4.470 -0.023 0.000 0.297 62 S C 0.266 174.835 174.600 -0.050 0.000 1.115 62 S CA 0.245 58.414 58.200 -0.052 0.000 1.059 62 S CB 2.031 65.209 63.200 -0.037 0.000 1.046 62 S HN 1.768 nan 8.310 nan 0.000 0.506 63 A N 1.619 124.398 122.820 -0.068 0.000 2.612 63 A HA 0.875 5.181 4.320 -0.023 0.000 0.293 63 A C -1.006 176.547 177.584 -0.051 0.000 1.075 63 A CA -0.826 51.179 52.037 -0.054 0.000 0.680 63 A CB 1.438 20.399 19.000 -0.064 0.000 1.279 63 A HN 1.225 nan 8.150 nan 0.000 0.411 64 S N -0.106 115.575 115.700 -0.033 0.000 2.548 64 S HA 0.823 5.279 4.470 -0.023 0.000 0.278 64 S C -0.678 173.912 174.600 -0.017 0.000 1.150 64 S CA 0.151 58.336 58.200 -0.026 0.000 0.907 64 S CB 1.434 64.620 63.200 -0.024 0.000 1.108 64 S HN 2.025 nan 8.310 nan 0.000 0.459 65 T N 0.784 115.332 114.554 -0.011 0.000 2.671 65 T HA 0.757 5.093 4.350 -0.023 0.000 0.300 65 T C -1.163 173.537 174.700 0.000 0.000 1.238 65 T CA -0.360 61.737 62.100 -0.005 0.000 1.020 65 T CB 1.445 70.311 68.868 -0.003 0.000 1.503 65 T HN 0.817 nan 8.240 nan 0.000 0.497 66 S N 0.341 116.043 115.700 0.004 0.000 2.621 66 S HA 0.897 5.353 4.470 -0.023 0.000 0.302 66 S C -1.477 173.132 174.600 0.015 0.000 1.093 66 S CA -0.622 57.583 58.200 0.007 0.000 1.017 66 S CB 1.514 64.717 63.200 0.005 0.000 1.077 66 S HN 0.682 nan 8.310 nan 0.000 0.517 67 L N 1.456 122.690 121.223 0.018 0.000 2.482 67 L HA 0.512 4.839 4.340 -0.023 0.000 0.263 67 L C -0.862 176.023 176.870 0.025 0.000 0.957 67 L CA 0.017 54.872 54.840 0.025 0.000 0.836 67 L CB 2.152 44.232 42.059 0.034 0.000 1.324 67 L HN 0.623 nan 8.230 nan 0.000 0.406 68 T N 4.075 118.646 114.554 0.027 0.000 2.743 68 T HA 0.552 4.888 4.350 -0.023 0.000 0.293 68 T C -0.123 174.609 174.700 0.054 0.000 0.945 68 T CA -0.248 61.875 62.100 0.038 0.000 1.030 68 T CB 0.809 69.698 68.868 0.035 0.000 0.912 68 T HN 0.552 nan 8.240 nan 0.000 0.483 69 V N 2.432 122.400 119.914 0.091 0.000 2.837 69 V HA 0.776 4.882 4.120 -0.023 0.000 0.310 69 V C -0.251 175.996 176.094 0.254 0.000 1.059 69 V CA -1.076 61.326 62.300 0.170 0.000 1.004 69 V CB 1.307 33.245 31.823 0.191 0.000 1.045 69 V HN 0.607 nan 8.190 nan 0.000 0.465 70 R N 1.864 122.544 120.500 0.300 0.000 2.621 70 R HA 0.481 4.807 4.340 -0.023 0.000 0.292 70 R C 0.764 177.094 176.300 0.050 0.000 0.969 70 R CA -0.709 55.527 56.100 0.226 0.000 0.887 70 R CB 1.868 32.288 30.300 0.201 0.000 1.180 70 R HN 0.950 nan 8.270 nan 0.000 0.450 71 R N 0.749 121.088 120.500 -0.269 0.000 2.073 71 R HA 0.037 4.363 4.340 -0.023 0.000 0.234 71 R C -0.176 175.851 176.300 -0.455 0.000 1.134 71 R CA 1.356 56.910 56.100 -0.910 0.000 0.952 71 R CB 0.282 30.256 30.300 -0.543 0.000 0.850 71 R HN 0.447 nan 8.270 nan 0.000 0.433 72 S N -0.789 114.805 115.700 -0.177 0.000 2.548 72 S HA 0.571 5.028 4.470 -0.023 0.000 0.286 72 S C -1.282 173.333 174.600 0.025 0.000 1.098 72 S CA -0.734 57.370 58.200 -0.161 0.000 0.930 72 S CB 1.781 64.886 63.200 -0.159 0.000 1.070 72 S HN 0.315 nan 8.310 nan 0.000 0.480 73 F N -0.539 119.383 119.950 -0.047 0.000 2.693 73 F HA 0.699 5.211 4.527 -0.025 0.000 0.309 73 F C -0.908 174.888 175.800 -0.007 0.000 1.129 73 F CA -1.262 56.728 58.000 -0.017 0.000 0.948 73 F CB 0.763 39.760 39.000 -0.005 0.000 1.315 73 F HN 0.408 nan 8.300 nan 0.000 0.447 74 E N 1.459 121.805 120.200 0.244 0.000 2.166 74 E HA 0.481 4.817 4.350 -0.023 0.000 0.279 74 E C 0.113 176.864 176.600 0.251 0.000 1.095 74 E CA 0.171 56.639 56.400 0.114 0.000 0.888 74 E CB 0.558 30.330 29.700 0.120 0.000 1.041 74 E HN 0.994 nan 8.360 nan 0.000 0.414 75 G N 3.711 112.566 108.800 0.091 0.000 2.420 75 G HA2 0.457 4.404 3.960 -0.023 0.000 0.284 75 G HA3 0.457 4.404 3.960 -0.023 0.000 0.284 75 G C -1.009 173.830 174.900 -0.101 0.000 1.177 75 G CA -0.457 44.771 45.100 0.214 0.000 0.841 75 G HN 0.449 nan 8.290 nan 0.000 0.527 76 F N 0.103 120.044 119.950 -0.015 0.000 2.551 76 F HA 0.449 4.970 4.527 -0.011 0.000 0.316 76 F C 0.579 176.468 175.800 0.149 0.000 1.089 76 F CA -0.806 57.177 58.000 -0.029 0.000 0.915 76 F CB 1.961 40.781 39.000 -0.300 0.000 1.186 76 F HN 0.167 nan 8.300 nan 0.000 0.456 77 L N 2.582 124.030 121.223 0.375 0.000 2.479 77 L HA 0.125 4.451 4.340 -0.023 0.000 0.248 77 L C 1.635 178.780 176.870 0.458 0.000 1.205 77 L CA -0.351 54.739 54.840 0.417 0.000 0.817 77 L CB 0.318 42.554 42.059 0.296 0.000 1.162 77 L HN 0.823 nan 8.230 nan 0.000 0.486 78 F N 0.430 120.635 119.950 0.425 0.000 2.154 78 F HA -0.252 4.261 4.527 -0.023 0.000 0.301 78 F C 1.648 177.572 175.800 0.207 0.000 1.087 78 F CA 1.244 59.438 58.000 0.324 0.000 1.274 78 F CB -0.686 38.444 39.000 0.216 0.000 1.009 78 F HN 0.627 nan 8.300 nan 0.000 0.485 79 D N -0.756 119.024 120.400 -1.033 0.000 2.328 79 D HA 0.220 4.846 4.640 -0.023 0.000 0.226 79 D C 1.790 177.963 176.300 -0.212 0.000 1.066 79 D CA 0.468 54.038 54.000 -0.717 0.000 0.861 79 D CB -0.122 40.110 40.800 -0.948 0.000 0.912 79 D HN 0.577 nan 8.370 nan 0.000 0.521 80 G N -0.599 108.199 108.800 -0.004 0.000 2.176 80 G HA2 -0.269 3.678 3.960 -0.023 0.000 0.253 80 G HA3 -0.269 3.678 3.960 -0.023 0.000 0.253 80 G C 0.382 175.421 174.900 0.231 0.000 0.979 80 G CA 0.234 45.399 45.100 0.109 0.000 0.641 80 G HN 0.436 nan 8.290 nan 0.000 0.530 81 T N 1.233 115.877 114.554 0.151 0.000 2.870 81 T HA 0.375 4.711 4.350 -0.023 0.000 0.300 81 T C 0.769 175.574 174.700 0.174 0.000 0.989 81 T CA -0.032 62.155 62.100 0.145 0.000 1.139 81 T CB 1.139 70.050 68.868 0.073 0.000 0.920 81 T HN 0.520 nan 8.240 nan 0.000 0.537 82 R N 2.719 123.240 120.500 0.036 0.000 2.401 82 R HA 0.049 4.376 4.340 -0.023 0.000 0.299 82 R C 0.729 176.898 176.300 -0.219 0.000 1.064 82 R CA -0.295 55.556 56.100 -0.414 0.000 1.000 82 R CB 0.238 30.332 30.300 -0.344 0.000 0.973 82 R HN 0.835 nan 8.270 nan 0.000 0.438 83 W N 5.306 126.354 121.300 -0.419 0.000 2.846 83 W HA 0.238 4.894 4.660 -0.006 0.000 0.273 83 W C -0.165 176.216 176.519 -0.230 0.000 1.081 83 W CA 1.559 58.771 57.345 -0.221 0.000 1.692 83 W CB 0.418 29.801 29.460 -0.128 0.000 1.106 83 W HN 0.737 nan 8.180 nan 0.000 0.577 84 G N 0.035 108.721 108.800 -0.190 0.000 2.357 84 G HA2 0.024 3.971 3.960 -0.023 0.000 0.289 84 G HA3 0.024 3.971 3.960 -0.023 0.000 0.289 84 G C -1.133 173.733 174.900 -0.058 0.000 1.302 84 G CA -0.561 44.394 45.100 -0.242 0.000 0.936 84 G HN -0.050 nan 8.290 nan 0.000 0.513 85 T N 0.039 114.528 114.554 -0.107 0.000 2.916 85 T HA 0.469 4.805 4.350 -0.023 0.000 0.303 85 T C 0.175 174.793 174.700 -0.137 0.000 1.025 85 T CA 0.134 62.159 62.100 -0.126 0.000 1.142 85 T CB 1.264 70.062 68.868 -0.118 0.000 0.947 85 T HN 0.943 nan 8.240 nan 0.000 0.544 86 V N 3.100 122.801 119.914 -0.356 0.000 2.588 86 V HA 0.394 4.500 4.120 -0.023 0.000 0.304 86 V C -0.513 175.305 176.094 -0.460 0.000 1.042 86 V CA -0.883 61.146 62.300 -0.452 0.000 0.877 86 V CB 2.072 33.392 31.823 -0.838 0.000 0.996 86 V HN 0.843 nan 8.190 nan 0.000 0.425 87 D N 2.806 123.040 120.400 -0.276 0.000 2.453 87 D HA 0.280 4.906 4.640 -0.023 0.000 0.238 87 D C 0.694 176.881 176.300 -0.189 0.000 1.088 87 D CA -0.321 53.541 54.000 -0.230 0.000 0.854 87 D CB 1.511 42.218 40.800 -0.155 0.000 1.076 87 D HN 0.530 nan 8.370 nan 0.000 0.533 88 c N 2.414 120.880 118.600 -0.224 0.000 2.485 88 c HA -0.041 4.516 4.570 -0.023 0.000 0.283 88 c C 2.290 176.339 174.090 -0.068 0.000 1.478 88 c CA 0.456 56.722 56.329 -0.106 0.000 1.741 88 c CB -1.251 41.209 42.510 -0.085 0.000 1.675 88 c HN 0.669 nan 8.230 nan 0.000 0.573 89 T N 0.322 114.793 114.554 -0.140 0.000 2.867 89 T HA -0.114 4.222 4.350 -0.023 0.000 0.268 89 T C 1.844 176.543 174.700 -0.001 0.000 1.057 89 T CA 2.094 64.151 62.100 -0.072 0.000 1.136 89 T CB -0.072 68.741 68.868 -0.091 0.000 0.874 89 T HN 0.627 nan 8.240 nan 0.000 0.466 90 T N 0.581 115.126 114.554 -0.016 0.000 3.058 90 T HA 0.483 4.819 4.350 -0.023 0.000 0.247 90 T C 0.962 175.664 174.700 0.002 0.000 0.987 90 T CA 0.148 62.250 62.100 0.004 0.000 1.062 90 T CB 0.061 68.921 68.868 -0.012 0.000 1.048 90 T HN 0.372 nan 8.240 nan 0.000 0.468 91 A N 1.517 124.323 122.820 -0.022 0.000 2.466 91 A HA 0.655 4.961 4.320 -0.023 0.000 0.238 91 A C 0.515 178.115 177.584 0.027 0.000 1.074 91 A CA -0.158 51.861 52.037 -0.031 0.000 0.774 91 A CB -0.122 18.837 19.000 -0.069 0.000 1.015 91 A HN 0.511 nan 8.150 nan 0.000 0.498 92 A N 1.531 124.358 122.820 0.011 0.000 2.437 92 A HA 0.480 4.787 4.320 -0.023 0.000 0.303 92 A C 0.106 177.812 177.584 0.203 0.000 1.324 92 A CA -0.261 51.831 52.037 0.092 0.000 0.983 92 A CB -0.909 18.123 19.000 0.053 0.000 1.142 92 A HN 0.818 nan 8.150 nan 0.000 0.541 93 c N 1.890 120.654 118.600 0.273 0.000 2.365 93 c HA 0.782 5.338 4.570 -0.023 0.000 0.349 93 c C 0.380 174.695 174.090 0.375 0.000 1.191 93 c CA -0.464 56.098 56.329 0.387 0.000 2.114 93 c CB 1.010 43.773 42.510 0.422 0.000 2.367 93 c HN 0.940 nan 8.230 nan 0.000 0.530 94 Q N 0.150 120.197 119.800 0.413 0.000 2.565 94 Q HA 0.696 5.022 4.340 -0.023 0.000 0.294 94 Q C -1.775 174.405 176.000 0.299 0.000 1.005 94 Q CA -0.721 55.261 55.803 0.298 0.000 0.771 94 Q CB 2.111 30.989 28.738 0.234 0.000 1.486 94 Q HN 0.467 nan 8.270 nan 0.000 0.422 95 V N 0.313 120.351 119.914 0.206 0.000 2.540 95 V HA 0.884 4.990 4.120 -0.023 0.000 0.302 95 V C -0.195 176.004 176.094 0.175 0.000 1.035 95 V CA -0.347 62.074 62.300 0.202 0.000 0.873 95 V CB 1.657 33.552 31.823 0.120 0.000 0.992 95 V HN 0.854 nan 8.190 nan 0.000 0.428 96 G N 3.489 112.440 108.800 0.252 0.000 2.672 96 G HA2 0.750 4.697 3.960 -0.023 0.000 0.292 96 G HA3 0.750 4.697 3.960 -0.023 0.000 0.292 96 G C -1.809 173.201 174.900 0.182 0.000 1.375 96 G CA -0.742 44.444 45.100 0.142 0.000 0.890 96 G HN 0.575 nan 8.290 nan 0.000 0.476 97 L N 0.921 122.209 121.223 0.107 0.000 2.322 97 L HA 0.677 5.003 4.340 -0.023 0.000 0.281 97 L C -0.255 176.763 176.870 0.248 0.000 1.014 97 L CA -0.611 54.333 54.840 0.174 0.000 0.815 97 L CB 2.153 44.220 42.059 0.013 0.000 1.247 97 L HN 0.439 nan 8.230 nan 0.000 0.421 98 S N 0.634 116.563 115.700 0.383 0.000 2.575 98 S HA 0.371 4.827 4.470 -0.023 0.000 0.278 98 S C -1.062 173.732 174.600 0.323 0.000 1.139 98 S CA -1.061 57.320 58.200 0.301 0.000 0.954 98 S CB 1.958 65.247 63.200 0.149 0.000 1.054 98 S HN 0.733 nan 8.310 nan 0.000 0.483 99 D N 1.594 122.047 120.400 0.087 0.000 2.447 99 D HA 0.539 5.165 4.640 -0.023 0.000 0.265 99 D C 1.295 177.688 176.300 0.155 0.000 1.250 99 D CA -0.510 53.435 54.000 -0.091 0.000 1.046 99 D CB 0.127 40.653 40.800 -0.458 0.000 1.095 99 D HN 0.419 nan 8.370 nan 0.000 0.555 100 A N -0.789 122.158 122.820 0.212 0.000 2.125 100 A HA 0.137 4.443 4.320 -0.023 0.000 0.219 100 A C 1.911 179.516 177.584 0.035 0.000 1.156 100 A CA 1.701 53.861 52.037 0.205 0.000 0.671 100 A CB -1.042 18.102 19.000 0.239 0.000 0.794 100 A HN 0.655 nan 8.150 nan 0.000 0.459 101 A N -2.312 120.513 122.820 0.009 0.000 2.348 101 A HA 0.464 4.771 4.320 -0.023 0.000 0.224 101 A C 1.626 179.191 177.584 -0.032 0.000 1.227 101 A CA 0.997 53.027 52.037 -0.012 0.000 0.885 101 A CB -0.532 18.459 19.000 -0.015 0.000 0.933 101 A HN 1.765 nan 8.150 nan 0.000 0.506 102 G N -0.296 108.484 108.800 -0.033 0.000 2.157 102 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.248 102 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.248 102 G C -0.092 174.769 174.900 -0.066 0.000 0.979 102 G CA 0.102 45.163 45.100 -0.065 0.000 0.650 102 G HN 0.476 nan 8.290 nan 0.000 0.529 103 N N 0.939 119.624 118.700 -0.024 0.000 2.493 103 N HA 0.652 5.379 4.740 -0.023 0.000 0.275 103 N C 0.564 176.127 175.510 0.089 0.000 1.186 103 N CA 1.019 54.070 53.050 0.001 0.000 0.978 103 N CB 1.551 40.044 38.487 0.010 0.000 1.184 103 N HN 1.315 nan 8.380 nan 0.000 0.487 104 G N 0.227 109.074 108.800 0.078 0.000 2.339 104 G HA2 0.158 4.104 3.960 -0.023 0.000 0.302 104 G HA3 0.158 4.104 3.960 -0.023 0.000 0.302 104 G C -3.025 171.869 174.900 -0.011 0.000 1.425 104 G CA -0.834 44.340 45.100 0.124 0.000 0.899 104 G HN 0.410 nan 8.290 nan 0.000 0.619 105 P HA 0.281 nan 4.420 nan 0.000 0.274 105 P C -0.094 177.144 177.300 -0.104 0.000 1.260 105 P CA -0.320 62.734 63.100 -0.077 0.000 0.793 105 P CB 0.846 32.493 31.700 -0.089 0.000 1.048 106 E N -0.498 119.640 120.200 -0.103 0.000 2.413 106 E HA 0.235 4.572 4.350 -0.023 0.000 0.263 106 E C 0.484 177.013 176.600 -0.117 0.000 1.015 106 E CA -0.397 55.927 56.400 -0.126 0.000 0.916 106 E CB 0.233 29.877 29.700 -0.094 0.000 0.947 106 E HN 0.556 nan 8.360 nan 0.000 0.440 107 G N 1.908 110.613 108.800 -0.158 0.000 2.634 107 G HA2 0.328 4.274 3.960 -0.023 0.000 0.255 107 G HA3 0.328 4.274 3.960 -0.023 0.000 0.255 107 G C -0.738 174.139 174.900 -0.039 0.000 1.205 107 G CA -0.618 44.421 45.100 -0.102 0.000 0.884 107 G HN 0.418 nan 8.290 nan 0.000 0.549 108 V N 0.903 120.823 119.914 0.010 0.000 2.398 108 V HA 0.576 4.682 4.120 -0.023 0.000 0.286 108 V C 0.819 176.953 176.094 0.067 0.000 1.026 108 V CA -0.783 61.533 62.300 0.027 0.000 0.868 108 V CB 0.977 32.811 31.823 0.019 0.000 0.982 108 V HN 1.068 nan 8.190 nan 0.000 0.443 109 A N 6.537 129.402 122.820 0.075 0.000 2.445 109 A HA 0.691 4.997 4.320 -0.023 0.000 0.242 109 A C -0.144 177.492 177.584 0.086 0.000 1.075 109 A CA -0.023 52.081 52.037 0.111 0.000 0.777 109 A CB 0.019 19.083 19.000 0.107 0.000 1.013 109 A HN 1.001 nan 8.150 nan 0.000 0.493 110 I N -0.710 119.926 120.570 0.110 0.000 2.828 110 I HA 0.832 4.989 4.170 -0.023 0.000 0.302 110 I C -0.227 175.927 176.117 0.060 0.000 1.101 110 I CA -0.662 60.660 61.300 0.036 0.000 1.031 110 I CB 2.561 40.558 38.000 -0.005 0.000 1.231 110 I HN 0.607 nan 8.210 nan 0.000 0.427 111 S N 2.634 118.300 115.700 -0.056 0.000 2.569 111 S HA 0.762 5.218 4.470 -0.023 0.000 0.280 111 S C -1.126 173.355 174.600 -0.198 0.000 1.111 111 S CA -0.625 57.591 58.200 0.026 0.000 0.887 111 S CB 1.669 64.917 63.200 0.080 0.000 1.095 111 S HN 0.513 nan 8.310 nan 0.000 0.476 112 F N 1.549 121.435 119.950 -0.108 0.000 2.483 112 F HA 0.479 4.994 4.527 -0.021 0.000 0.329 112 F C 1.075 176.692 175.800 -0.304 0.000 1.064 112 F CA -1.070 56.843 58.000 -0.145 0.000 0.986 112 F CB 1.113 40.045 39.000 -0.114 0.000 1.218 112 F HN 0.816 nan 8.300 nan 0.000 0.484 113 N N 0.461 119.147 118.700 -0.023 0.000 2.356 113 N HA -0.096 4.630 4.740 -0.023 0.000 0.252 113 N C -0.010 175.360 175.510 -0.233 0.000 1.241 113 N CA 0.009 53.016 53.050 -0.072 0.000 0.861 113 N CB 0.331 38.844 38.487 0.043 0.000 1.075 113 N HN 0.646 nan 8.380 nan 0.000 0.461 114 H N 1.212 120.127 119.070 -0.258 0.000 2.586 114 H HA 0.197 4.739 4.556 -0.023 0.000 0.273 114 H C -0.224 174.881 175.328 -0.372 0.000 0.997 114 H CA -0.056 55.805 56.048 -0.312 0.000 1.177 114 H CB 0.190 29.742 29.762 -0.350 0.000 1.471 114 H HN 0.476 nan 8.280 nan 0.000 0.538 115 H N 0.000 119.152 119.070 0.137 0.000 2.539 115 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 115 H CA 0.000 56.103 56.048 0.092 0.000 1.023 115 H CB 0.000 29.809 29.762 0.079 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496