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 4bp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLXXXXXX NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 0.000 177.648 177.584 0.106 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 L N 0.290 121.599 121.223 0.142 0.000 2.109 2 L HA 0.094 4.434 4.340 0.000 0.000 0.207 2 L C 2.824 179.799 176.870 0.175 0.000 1.086 2 L CA 3.174 58.145 54.840 0.220 0.000 0.760 2 L CB -1.112 41.061 42.059 0.189 0.000 0.910 2 L HN 0.781 nan 8.230 nan 0.000 0.437 3 W N -0.710 120.654 121.300 0.106 0.000 2.374 3 W HA -0.200 4.460 4.660 0.000 0.000 0.288 3 W C 2.242 178.823 176.519 0.104 0.000 1.218 3 W CA 1.278 58.674 57.345 0.085 0.000 1.245 3 W CB -0.863 28.630 29.460 0.054 0.000 1.126 3 W HN 0.450 nan 8.180 nan 0.000 0.545 4 Q N -1.659 118.190 119.800 0.082 0.000 2.096 4 Q HA -0.049 4.291 4.340 0.000 0.000 0.197 4 Q C 2.309 178.399 176.000 0.149 0.000 0.964 4 Q CA 1.383 57.254 55.803 0.113 0.000 0.838 4 Q CB -0.834 27.796 28.738 -0.179 0.000 0.906 4 Q HN 0.497 nan 8.270 nan 0.000 0.444 5 F N 3.398 123.362 119.950 0.023 0.000 2.095 5 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 5 F C 2.030 177.810 175.800 -0.032 0.000 1.104 5 F CA 1.353 59.351 58.000 -0.003 0.000 1.232 5 F CB -0.694 38.346 39.000 0.066 0.000 0.987 5 F HN 0.126 nan 8.300 nan 0.000 0.475 6 N N 0.418 119.121 118.700 0.006 0.000 2.061 6 N HA -0.184 4.556 4.740 0.000 0.000 0.193 6 N C 2.115 177.606 175.510 -0.031 0.000 1.030 6 N CA 1.751 54.756 53.050 -0.075 0.000 0.856 6 N CB -0.718 37.778 38.487 0.015 0.000 1.023 6 N HN 0.438 nan 8.380 nan 0.000 0.424 7 G N 1.048 109.885 108.800 0.060 0.000 2.418 7 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 7 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 7 G C 1.716 176.677 174.900 0.101 0.000 1.158 7 G CA 0.468 45.648 45.100 0.134 0.000 0.771 7 G HN 0.275 nan 8.290 nan 0.000 0.545 8 M N -0.032 119.542 119.600 -0.044 0.000 2.117 8 M HA -0.000 4.480 4.480 0.000 0.000 0.262 8 M C 2.589 178.829 176.300 -0.101 0.000 1.065 8 M CA 1.248 56.469 55.300 -0.131 0.000 1.114 8 M CB -0.354 32.123 32.600 -0.205 0.000 1.361 8 M HN 0.236 nan 8.290 nan 0.000 0.408 9 I N 0.040 120.495 120.570 -0.193 0.000 2.163 9 I HA -0.334 3.836 4.170 0.000 0.000 0.243 9 I C 2.189 178.262 176.117 -0.073 0.000 1.085 9 I CA 1.487 62.658 61.300 -0.215 0.000 1.347 9 I CB -0.525 37.260 38.000 -0.359 0.000 1.044 9 I HN 0.253 nan 8.210 nan 0.000 0.408 10 K N 0.021 120.406 120.400 -0.025 0.000 2.211 10 K HA -0.227 4.093 4.320 0.000 0.000 0.204 10 K C 2.288 178.906 176.600 0.031 0.000 1.047 10 K CA 1.502 57.802 56.287 0.021 0.000 0.935 10 K CB -0.503 32.019 32.500 0.036 0.000 0.728 10 K HN 0.466 nan 8.250 nan 0.000 0.452 11 c N 1.605 120.229 118.600 0.041 0.000 2.429 11 c HA -0.080 4.490 4.570 0.000 0.000 0.277 11 c C 2.161 176.267 174.090 0.028 0.000 1.262 11 c CA 0.960 57.324 56.329 0.058 0.000 1.733 11 c CB -0.374 42.198 42.510 0.103 0.000 2.010 11 c HN 0.317 nan 8.230 nan 0.000 0.483 12 K N 0.354 120.756 120.400 0.002 0.000 2.262 12 K HA 0.279 4.599 4.320 0.000 0.000 0.200 12 K C 0.531 177.138 176.600 0.011 0.000 1.049 12 K CA 0.881 57.166 56.287 -0.003 0.000 0.979 12 K CB 0.017 32.497 32.500 -0.034 0.000 0.773 12 K HN 0.537 nan 8.250 nan 0.000 0.474 13 I N 2.449 123.031 120.570 0.019 0.000 2.623 13 I HA 0.132 4.302 4.170 0.000 0.000 0.275 13 I C -2.054 174.086 176.117 0.037 0.000 1.108 13 I CA -1.688 59.637 61.300 0.042 0.000 1.120 13 I CB 1.948 40.002 38.000 0.090 0.000 1.249 13 I HN -0.234 nan 8.210 nan 0.000 0.500 14 P HA -0.099 nan 4.420 nan 0.000 0.226 14 P C 1.287 178.596 177.300 0.014 0.000 1.153 14 P CA 1.026 64.138 63.100 0.021 0.000 0.777 14 P CB 0.150 31.860 31.700 0.017 0.000 0.794 15 S N -2.929 112.776 115.700 0.008 0.000 2.593 15 S HA 0.126 4.596 4.470 0.000 0.000 0.217 15 S C 1.014 175.605 174.600 -0.015 0.000 0.966 15 S CA -0.281 57.914 58.200 -0.008 0.000 0.914 15 S CB -0.516 62.671 63.200 -0.021 0.000 0.776 15 S HN 0.006 nan 8.310 nan 0.000 0.523 16 S N 1.330 117.035 115.700 0.009 0.000 2.654 16 S HA 0.398 4.868 4.470 0.000 0.000 0.283 16 S C -0.740 173.874 174.600 0.023 0.000 1.180 16 S CA -0.558 57.649 58.200 0.011 0.000 1.021 16 S CB 0.785 64.059 63.200 0.123 0.000 1.018 16 S HN 0.259 nan 8.310 nan 0.000 0.532 17 E N 3.345 123.550 120.200 0.007 0.000 2.376 17 E HA 0.254 4.604 4.350 0.000 0.000 0.236 17 E C -1.945 174.685 176.600 0.050 0.000 0.962 17 E CA -2.101 54.312 56.400 0.021 0.000 0.768 17 E CB 1.357 31.059 29.700 0.004 0.000 1.236 17 E HN 0.409 nan 8.360 nan 0.000 0.431 18 P HA -0.152 nan 4.420 nan 0.000 0.216 18 P C 1.356 178.755 177.300 0.166 0.000 1.150 18 P CA 0.937 64.174 63.100 0.228 0.000 0.843 18 P CB 0.326 32.108 31.700 0.135 0.000 0.787 19 L N -2.124 119.151 121.223 0.086 0.000 2.275 19 L HA -0.092 4.248 4.340 0.000 0.000 0.215 19 L C 2.355 179.266 176.870 0.068 0.000 1.119 19 L CA 0.922 55.810 54.840 0.080 0.000 0.790 19 L CB -0.514 41.584 42.059 0.065 0.000 0.919 19 L HN -0.017 nan 8.230 nan 0.000 0.443 20 L N -1.460 119.789 121.223 0.042 0.000 2.262 20 L HA 0.000 4.340 4.340 0.000 0.000 0.197 20 L C 2.017 178.876 176.870 -0.017 0.000 1.073 20 L CA 0.403 55.252 54.840 0.014 0.000 0.800 20 L CB -0.399 41.658 42.059 -0.005 0.000 0.987 20 L HN 0.122 nan 8.230 nan 0.000 0.470 21 D N 0.301 120.644 120.400 -0.094 0.000 2.144 21 D HA -0.140 4.500 4.640 0.000 0.000 0.199 21 D C 1.798 177.878 176.300 -0.366 0.000 0.984 21 D CA 1.688 55.498 54.000 -0.316 0.000 0.834 21 D CB 0.032 40.459 40.800 -0.621 0.000 0.955 21 D HN 0.255 nan 8.370 nan 0.000 0.465 22 F N 0.036 120.004 119.950 0.030 0.000 2.704 22 F HA 0.150 4.677 4.527 0.000 0.000 0.304 22 F C 1.066 176.879 175.800 0.021 0.000 1.094 22 F CA -0.493 57.480 58.000 -0.044 0.000 1.275 22 F CB -0.033 38.830 39.000 -0.227 0.000 1.073 22 F HN -0.229 nan 8.300 nan 0.000 0.586 23 N N 1.060 119.868 118.700 0.180 0.000 2.530 23 N HA -0.012 4.728 4.740 0.000 0.000 0.273 23 N C -0.356 175.239 175.510 0.142 0.000 1.173 23 N CA 0.092 53.235 53.050 0.155 0.000 0.967 23 N CB 0.247 38.807 38.487 0.122 0.000 1.109 23 N HN 0.066 nan 8.380 nan 0.000 0.453 24 N N 1.339 120.119 118.700 0.133 0.000 2.696 24 N HA -0.270 4.470 4.740 0.000 0.000 0.256 24 N C -2.037 173.547 175.510 0.123 0.000 1.031 24 N CA 0.748 53.858 53.050 0.100 0.000 0.730 24 N CB -1.197 37.328 38.487 0.063 0.000 0.894 24 N HN 0.461 nan 8.380 nan 0.000 0.544 25 Y N 0.212 120.516 120.300 0.007 0.000 2.361 25 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 25 Y C 0.994 176.883 175.900 -0.019 0.000 0.965 25 Y CA 0.567 58.648 58.100 -0.032 0.000 1.091 25 Y CB 1.016 39.435 38.460 -0.069 0.000 1.182 25 Y HN 0.417 nan 8.280 nan 0.000 0.450 26 G N 2.827 111.496 108.800 -0.218 0.000 2.575 26 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 26 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 26 G C 0.663 175.536 174.900 -0.045 0.000 1.264 26 G CA 0.041 45.065 45.100 -0.128 0.000 0.935 26 G HN 0.926 nan 8.290 nan 0.000 0.568 27 c N -1.184 117.409 118.600 -0.012 0.000 2.634 27 c HA 0.417 4.987 4.570 0.000 0.000 0.268 27 c C 1.983 175.897 174.090 -0.293 0.000 1.322 27 c CA 1.312 57.552 56.329 -0.147 0.000 1.737 27 c CB -1.108 41.274 42.510 -0.214 0.000 1.976 27 c HN 0.496 nan 8.230 nan 0.000 0.547 28 Y N -1.340 118.994 120.300 0.057 0.000 2.526 28 Y HA 0.237 4.787 4.550 -0.000 0.000 0.265 28 Y C 1.437 177.407 175.900 0.116 0.000 1.092 28 Y CA -0.258 57.890 58.100 0.080 0.000 1.277 28 Y CB -0.131 38.376 38.460 0.078 0.000 1.228 28 Y HN 0.081 nan 8.280 nan 0.000 0.507 29 c N 2.305 121.068 118.600 0.271 0.000 2.555 29 c HA 0.670 5.240 4.570 0.000 0.000 0.385 29 c C 1.053 175.261 174.090 0.197 0.000 1.296 29 c CA 0.277 56.750 56.329 0.239 0.000 1.757 29 c CB -1.072 41.557 42.510 0.199 0.000 2.445 29 c HN 0.744 nan 8.230 nan 0.000 0.571 30 G N 2.743 111.660 108.800 0.196 0.000 2.331 30 G HA2 0.178 4.138 3.960 0.000 0.000 0.402 30 G HA3 0.178 4.138 3.960 0.000 0.000 0.402 30 G C -1.133 173.847 174.900 0.134 0.000 1.275 30 G CA -1.047 44.145 45.100 0.154 0.000 1.003 30 G HN 0.700 nan 8.290 nan 0.000 0.500 31 L N 1.620 122.907 121.223 0.106 0.000 2.499 31 L HA 0.477 4.817 4.340 0.000 0.000 0.273 31 L C 1.592 178.497 176.870 0.059 0.000 1.195 31 L CA 2.624 57.517 54.840 0.089 0.000 0.882 31 L CB 0.153 42.257 42.059 0.075 0.000 1.133 31 L HN 2.746 nan 8.230 nan 0.000 0.483 32 G N 2.911 111.749 108.800 0.062 0.000 2.575 32 G HA2 0.256 4.216 3.960 0.000 0.000 0.267 32 G HA3 0.256 4.216 3.960 0.000 0.000 0.267 32 G C 0.078 174.975 174.900 -0.004 0.000 1.264 32 G CA -0.240 44.880 45.100 0.033 0.000 0.935 32 G HN 1.992 nan 8.290 nan 0.000 0.568 33 G N -2.477 106.256 108.800 -0.112 0.000 2.277 33 G HA2 0.676 4.636 3.960 0.000 0.000 0.272 33 G HA3 0.676 4.636 3.960 0.000 0.000 0.272 33 G C -0.497 174.095 174.900 -0.513 0.000 1.692 33 G CA 0.934 45.773 45.100 -0.435 0.000 0.926 33 G HN 2.784 nan 8.290 nan 0.000 0.720 34 S N 0.262 115.539 115.700 -0.705 0.000 2.643 34 S HA 1.061 5.531 4.470 0.000 0.000 0.270 34 S C 0.633 175.070 174.600 -0.273 0.000 1.166 34 S CA 0.364 58.375 58.200 -0.315 0.000 0.815 34 S CB 1.415 64.542 63.200 -0.122 0.000 1.139 34 S HN 3.006 nan 8.310 nan 0.000 0.472 35 G N 0.322 109.119 108.800 -0.006 0.000 2.632 35 G HA2 0.045 4.005 3.960 0.000 0.000 0.224 35 G HA3 0.045 4.005 3.960 0.000 0.000 0.224 35 G C -0.436 174.578 174.900 0.190 0.000 1.341 35 G CA -0.270 44.856 45.100 0.043 0.000 0.880 35 G HN 1.524 nan 8.290 nan 0.000 0.566 36 T N 3.253 117.893 114.554 0.144 0.000 2.795 36 T HA 0.613 4.963 4.350 0.000 0.000 0.282 36 T C -2.263 172.551 174.700 0.191 0.000 0.980 36 T CA -0.523 61.672 62.100 0.159 0.000 1.012 36 T CB 1.733 70.640 68.868 0.064 0.000 0.936 36 T HN 0.516 nan 8.240 nan 0.000 0.457 37 P HA 0.028 nan 4.420 nan 0.000 0.266 37 P C 1.146 178.468 177.300 0.037 0.000 1.195 37 P CA -0.285 62.910 63.100 0.158 0.000 0.768 37 P CB 0.468 32.179 31.700 0.019 0.000 0.838 38 V N -0.741 119.149 119.914 -0.041 0.000 2.951 38 V HA 0.056 4.176 4.120 0.000 0.000 0.255 38 V C 0.428 176.440 176.094 -0.136 0.000 1.088 38 V CA 1.454 63.628 62.300 -0.209 0.000 1.109 38 V CB -0.998 30.470 31.823 -0.592 0.000 0.724 38 V HN 0.616 nan 8.190 nan 0.000 0.471 39 D N -2.690 117.705 120.400 -0.008 0.000 2.851 39 D HA 0.177 4.817 4.640 0.000 0.000 0.339 39 D C 0.196 176.547 176.300 0.084 0.000 1.347 39 D CA -0.150 53.899 54.000 0.082 0.000 0.888 39 D CB 0.100 41.021 40.800 0.202 0.000 1.431 39 D HN -0.137 nan 8.370 nan 0.000 0.509 40 D N -0.608 119.844 120.400 0.087 0.000 2.117 40 D HA -0.068 4.572 4.640 0.000 0.000 0.198 40 D C 1.898 178.236 176.300 0.064 0.000 0.982 40 D CA 0.833 54.871 54.000 0.065 0.000 0.828 40 D CB -0.035 40.801 40.800 0.060 0.000 0.967 40 D HN 0.265 nan 8.370 nan 0.000 0.464 41 L N 1.327 122.584 121.223 0.057 0.000 2.012 41 L HA -0.173 4.167 4.340 0.000 0.000 0.210 41 L C 1.694 178.558 176.870 -0.010 0.000 1.073 41 L CA 1.893 56.706 54.840 -0.044 0.000 0.748 41 L CB -0.681 41.227 42.059 -0.252 0.000 0.891 41 L HN -0.169 nan 8.230 nan 0.000 0.431 42 D N -0.681 119.788 120.400 0.116 0.000 2.178 42 D HA -0.233 4.407 4.640 0.000 0.000 0.201 42 D C 2.391 178.740 176.300 0.082 0.000 0.980 42 D CA 1.058 55.162 54.000 0.174 0.000 0.842 42 D CB -0.033 40.892 40.800 0.208 0.000 0.948 42 D HN 0.319 nan 8.370 nan 0.000 0.472 43 R N -0.669 119.853 120.500 0.037 0.000 2.115 43 R HA -0.070 4.270 4.340 0.000 0.000 0.230 43 R C 2.267 178.570 176.300 0.006 0.000 1.111 43 R CA 1.211 57.292 56.100 -0.030 0.000 0.976 43 R CB -0.389 29.901 30.300 -0.016 0.000 0.870 43 R HN 0.232 nan 8.270 nan 0.000 0.445 44 c N -0.516 118.136 118.600 0.087 0.000 2.429 44 c HA -0.131 4.439 4.570 0.000 0.000 0.277 44 c C 2.818 177.039 174.090 0.218 0.000 1.262 44 c CA 0.512 56.944 56.329 0.172 0.000 1.733 44 c CB -0.885 41.846 42.510 0.368 0.000 2.010 44 c HN 0.681 nan 8.230 nan 0.000 0.483 45 c N -0.316 118.432 118.600 0.246 0.000 2.440 45 c HA -0.140 4.430 4.570 0.000 0.000 0.278 45 c C 2.753 176.931 174.090 0.146 0.000 1.295 45 c CA 1.076 57.570 56.329 0.275 0.000 1.738 45 c CB -1.548 41.135 42.510 0.290 0.000 1.987 45 c HN 0.687 nan 8.230 nan 0.000 0.492 46 Q N 0.678 120.424 119.800 -0.090 0.000 2.050 46 Q HA -0.193 4.148 4.340 0.000 0.000 0.202 46 Q C 2.092 178.000 176.000 -0.153 0.000 0.980 46 Q CA 2.195 57.757 55.803 -0.401 0.000 0.840 46 Q CB -0.216 28.030 28.738 -0.820 0.000 0.898 46 Q HN 0.625 nan 8.270 nan 0.000 0.424 47 T N 0.453 114.956 114.554 -0.084 0.000 2.720 47 T HA -0.223 4.127 4.350 0.000 0.000 0.268 47 T C 1.582 176.273 174.700 -0.014 0.000 1.037 47 T CA 1.475 63.552 62.100 -0.039 0.000 1.144 47 T CB -0.543 68.312 68.868 -0.021 0.000 0.864 47 T HN 0.465 nan 8.240 nan 0.000 0.444 48 H N 1.225 120.236 119.070 -0.098 0.000 2.319 48 H HA -0.127 4.429 4.556 0.000 0.000 0.299 48 H C 1.769 176.972 175.328 -0.209 0.000 1.092 48 H CA 1.872 57.804 56.048 -0.194 0.000 1.302 48 H CB -0.115 29.513 29.762 -0.223 0.000 1.373 48 H HN 0.251 nan 8.280 nan 0.000 0.497 49 D N 0.310 120.639 120.400 -0.119 0.000 2.123 49 D HA -0.136 4.504 4.640 0.000 0.000 0.196 49 D C 1.960 178.246 176.300 -0.024 0.000 0.992 49 D CA 0.826 54.777 54.000 -0.081 0.000 0.833 49 D CB -0.393 40.472 40.800 0.109 0.000 0.954 49 D HN 0.393 nan 8.370 nan 0.000 0.455 50 N N -0.143 118.550 118.700 -0.012 0.000 2.244 50 N HA -0.107 4.633 4.740 0.000 0.000 0.183 50 N C 1.842 177.386 175.510 0.055 0.000 1.016 50 N CA 0.347 53.410 53.050 0.021 0.000 0.866 50 N CB -0.691 37.797 38.487 0.002 0.000 0.980 50 N HN 0.227 nan 8.380 nan 0.000 0.430 51 c N 0.269 118.885 118.600 0.027 0.000 2.446 51 c HA -0.073 4.497 4.570 0.000 0.000 0.277 51 c C 2.354 176.604 174.090 0.266 0.000 1.275 51 c CA 0.303 56.705 56.329 0.121 0.000 1.727 51 c CB -1.280 41.225 42.510 -0.008 0.000 2.010 51 c HN 0.356 nan 8.230 nan 0.000 0.486 52 Y N 1.413 121.649 120.300 -0.108 0.000 2.224 52 Y HA -0.080 4.471 4.550 0.000 0.000 0.289 52 Y C 2.501 178.387 175.900 -0.024 0.000 1.146 52 Y CA 1.320 59.372 58.100 -0.081 0.000 1.182 52 Y CB -0.711 37.651 38.460 -0.165 0.000 0.983 52 Y HN 0.422 nan 8.280 nan 0.000 0.524 53 K N -0.470 120.017 120.400 0.145 0.000 2.097 53 K HA -0.234 4.086 4.320 0.000 0.000 0.205 53 K C 2.130 178.748 176.600 0.030 0.000 1.050 53 K CA 1.422 57.753 56.287 0.073 0.000 0.938 53 K CB -0.113 32.424 32.500 0.062 0.000 0.718 53 K HN 0.165 nan 8.250 nan 0.000 0.442 54 Q N 0.920 120.752 119.800 0.052 0.000 2.050 54 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 54 Q C 1.872 177.757 176.000 -0.192 0.000 0.980 54 Q CA 1.934 57.730 55.803 -0.011 0.000 0.840 54 Q CB -0.305 28.496 28.738 0.105 0.000 0.898 54 Q HN 0.294 nan 8.270 nan 0.000 0.424 55 A N 0.655 123.368 122.820 -0.177 0.000 1.917 55 A HA -0.248 4.072 4.320 0.000 0.000 0.219 55 A C 1.897 179.338 177.584 -0.237 0.000 1.182 55 A CA 1.960 53.790 52.037 -0.346 0.000 0.633 55 A CB -0.548 18.411 19.000 -0.068 0.000 0.819 55 A HN 0.434 nan 8.150 nan 0.000 0.448 56 K N -0.330 119.992 120.400 -0.131 0.000 2.442 56 K HA -0.092 4.228 4.320 0.000 0.000 0.198 56 K C 1.758 178.298 176.600 -0.100 0.000 1.042 56 K CA 1.275 57.504 56.287 -0.097 0.000 0.958 56 K CB -0.001 32.469 32.500 -0.050 0.000 0.766 56 K HN 0.647 nan 8.250 nan 0.000 0.474 57 K N 1.101 121.425 120.400 -0.126 0.000 2.358 57 K HA 0.089 4.410 4.320 0.000 0.000 0.197 57 K C -0.172 176.346 176.600 -0.137 0.000 1.025 57 K CA -0.034 56.188 56.287 -0.109 0.000 1.104 57 K CB 0.375 32.826 32.500 -0.082 0.000 0.855 57 K HN 0.036 nan 8.250 nan 0.000 0.531 58 L N 2.469 123.574 121.223 -0.196 0.000 2.326 58 L HA 0.096 4.436 4.340 0.000 0.000 0.278 58 L C 0.743 177.534 176.870 -0.132 0.000 1.092 58 L CA -0.692 54.029 54.840 -0.198 0.000 0.810 58 L CB 1.093 42.964 42.059 -0.313 0.000 1.153 58 L HN 0.049 nan 8.230 nan 0.000 0.439 59 D N 0.821 121.161 120.400 -0.100 0.000 2.149 59 D HA -0.171 4.469 4.640 0.000 0.000 0.194 59 D C 1.990 178.251 176.300 -0.065 0.000 1.001 59 D CA 1.799 55.757 54.000 -0.070 0.000 0.849 59 D CB 0.104 40.871 40.800 -0.055 0.000 0.939 59 D HN 0.603 nan 8.370 nan 0.000 0.449 60 S N -0.444 115.212 115.700 -0.073 0.000 2.419 60 S HA -0.128 4.342 4.470 0.000 0.000 0.233 60 S C 2.202 176.765 174.600 -0.062 0.000 1.016 60 S CA 0.566 58.731 58.200 -0.059 0.000 0.974 60 S CB -0.370 62.796 63.200 -0.056 0.000 0.786 60 S HN 0.351 nan 8.310 nan 0.000 0.492 61 c N 1.749 120.294 118.600 -0.091 0.000 2.514 61 c HA 0.157 4.727 4.570 0.000 0.000 0.271 61 c C 2.402 176.452 174.090 -0.066 0.000 1.399 61 c CA -0.379 55.898 56.329 -0.086 0.000 1.765 61 c CB -0.899 41.535 42.510 -0.127 0.000 1.893 61 c HN 0.584 nan 8.230 nan 0.000 0.531 62 K N 0.925 121.288 120.400 -0.061 0.000 2.044 62 K HA -0.243 4.077 4.320 0.000 0.000 0.224 62 K C 1.518 178.097 176.600 -0.036 0.000 1.056 62 K CA 1.856 58.115 56.287 -0.046 0.000 0.962 62 K CB -0.633 31.843 32.500 -0.040 0.000 0.730 62 K HN 0.344 nan 8.250 nan 0.000 0.453 63 V N 1.221 121.117 119.914 -0.030 0.000 3.383 63 V HA -0.086 4.034 4.120 0.000 0.000 0.272 63 V C 1.231 177.312 176.094 -0.022 0.000 1.181 63 V CA 1.227 63.514 62.300 -0.022 0.000 1.171 63 V CB -1.622 30.192 31.823 -0.016 0.000 0.800 63 V HN 0.296 nan 8.190 nan 0.000 0.515 72 N N 0.714 119.407 118.700 -0.012 0.000 2.776 72 N HA 0.215 4.955 4.740 0.000 0.000 0.245 72 N C -1.348 174.140 175.510 -0.036 0.000 1.121 72 N CA -0.112 52.881 53.050 -0.095 0.000 0.852 72 N CB 0.498 38.953 38.487 -0.053 0.000 1.142 72 N HN 0.403 nan 8.380 nan 0.000 0.514 73 Y N 0.099 120.440 120.300 0.067 0.000 2.408 73 Y HA 0.618 5.168 4.550 0.000 0.000 0.324 73 Y C -0.026 175.947 175.900 0.122 0.000 1.302 73 Y CA -0.987 57.160 58.100 0.078 0.000 1.384 73 Y CB 0.289 38.790 38.460 0.069 0.000 1.367 73 Y HN -0.032 nan 8.280 nan 0.000 0.525 74 S N 1.211 117.167 115.700 0.427 0.000 2.501 74 S HA 0.627 5.097 4.470 0.000 0.000 0.301 74 S C -1.486 173.363 174.600 0.415 0.000 1.096 74 S CA -0.656 57.719 58.200 0.291 0.000 1.063 74 S CB 0.692 63.968 63.200 0.127 0.000 1.042 74 S HN 0.781 nan 8.310 nan 0.000 0.494 75 Y N -0.653 119.765 120.300 0.196 0.000 2.689 75 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 75 Y C -0.963 174.992 175.900 0.093 0.000 1.208 75 Y CA -1.180 57.008 58.100 0.147 0.000 1.055 75 Y CB 0.640 39.224 38.460 0.208 0.000 1.304 75 Y HN 0.614 nan 8.280 nan 0.000 0.455 76 S N 0.836 116.472 115.700 -0.107 0.000 2.548 76 S HA 0.675 5.145 4.470 0.000 0.000 0.286 76 S C -1.485 173.161 174.600 0.077 0.000 1.098 76 S CA -0.711 57.384 58.200 -0.174 0.000 0.930 76 S CB 1.458 64.619 63.200 -0.066 0.000 1.070 76 S HN 1.272 nan 8.310 nan 0.000 0.480 77 c N 2.144 120.758 118.600 0.023 0.000 2.322 77 c HA 0.871 5.441 4.570 0.000 0.000 0.324 77 c C -0.174 173.942 174.090 0.042 0.000 1.284 77 c CA 0.065 56.461 56.329 0.111 0.000 1.606 77 c CB 0.380 42.975 42.510 0.141 0.000 2.251 77 c HN 0.967 nan 8.230 nan 0.000 0.502 78 S N 5.023 120.747 115.700 0.041 0.000 2.668 78 S HA 0.438 4.908 4.470 0.000 0.000 0.277 78 S C -0.481 174.133 174.600 0.023 0.000 1.170 78 S CA -0.357 57.856 58.200 0.022 0.000 0.994 78 S CB 0.291 63.501 63.200 0.015 0.000 1.051 78 S HN 0.967 nan 8.310 nan 0.000 0.484 79 N N 3.203 121.914 118.700 0.018 0.000 2.727 79 N HA -0.200 4.540 4.740 0.000 0.000 0.249 79 N C -0.121 175.401 175.510 0.019 0.000 1.048 79 N CA 1.426 54.485 53.050 0.016 0.000 0.714 79 N CB -1.875 36.619 38.487 0.012 0.000 0.959 79 N HN 0.931 nan 8.380 nan 0.000 0.544 80 N N -1.819 116.896 118.700 0.026 0.000 2.741 80 N HA -0.232 4.508 4.740 0.000 0.000 0.251 80 N C -0.957 174.569 175.510 0.027 0.000 1.112 80 N CA 1.468 54.534 53.050 0.027 0.000 0.750 80 N CB -0.636 37.862 38.487 0.019 0.000 1.119 80 N HN 0.655 nan 8.380 nan 0.000 0.561 81 E N 0.158 120.378 120.200 0.033 0.000 2.212 81 E HA 0.546 4.896 4.350 0.000 0.000 0.268 81 E C -0.326 176.308 176.600 0.058 0.000 0.902 81 E CA -0.766 55.653 56.400 0.031 0.000 0.779 81 E CB 1.882 31.595 29.700 0.022 0.000 1.172 81 E HN 0.131 nan 8.360 nan 0.000 0.409 82 I N 1.648 122.252 120.570 0.057 0.000 2.392 82 I HA 0.289 4.459 4.170 0.000 0.000 0.295 82 I C -0.273 175.891 176.117 0.079 0.000 0.985 82 I CA -0.332 61.032 61.300 0.107 0.000 1.221 82 I CB 1.809 39.835 38.000 0.044 0.000 1.366 82 I HN 0.343 nan 8.210 nan 0.000 0.467 83 T N 4.403 119.036 114.554 0.132 0.000 2.881 83 T HA 0.283 4.633 4.350 0.000 0.000 0.291 83 T C -0.520 174.250 174.700 0.117 0.000 0.990 83 T CA -0.352 61.797 62.100 0.082 0.000 0.976 83 T CB 0.942 69.843 68.868 0.056 0.000 0.970 83 T HN 0.500 nan 8.240 nan 0.000 0.438 84 c N 2.572 121.204 118.600 0.054 0.000 2.601 84 c HA 0.591 5.161 4.570 0.000 0.000 0.409 84 c C 1.388 175.508 174.090 0.051 0.000 1.293 84 c CA -0.321 56.037 56.329 0.049 0.000 2.101 84 c CB 0.464 42.936 42.510 -0.063 0.000 2.639 84 c HN 0.914 nan 8.230 nan 0.000 0.592 85 S N 1.128 116.875 115.700 0.079 0.000 2.586 85 S HA 0.192 4.662 4.470 0.000 0.000 0.274 85 S C 1.227 175.850 174.600 0.038 0.000 1.281 85 S CA -0.135 58.099 58.200 0.057 0.000 1.035 85 S CB 0.836 64.080 63.200 0.073 0.000 0.962 85 S HN 0.954 nan 8.310 nan 0.000 0.512 86 S N 2.396 118.111 115.700 0.026 0.000 2.555 86 S HA -0.060 4.410 4.470 0.000 0.000 0.230 86 S C 1.383 175.998 174.600 0.025 0.000 0.978 86 S CA 0.893 59.105 58.200 0.020 0.000 0.934 86 S CB -0.357 62.851 63.200 0.013 0.000 0.766 86 S HN 0.878 nan 8.310 nan 0.000 0.533 87 E N 1.591 121.810 120.200 0.033 0.000 2.418 87 E HA -0.060 4.290 4.350 0.000 0.000 0.197 87 E C -0.347 176.280 176.600 0.045 0.000 1.026 87 E CA 0.075 56.496 56.400 0.035 0.000 0.862 87 E CB -0.084 29.639 29.700 0.037 0.000 0.799 87 E HN 0.439 nan 8.360 nan 0.000 0.518 88 N N 2.101 120.834 118.700 0.055 0.000 2.513 88 N HA 0.032 4.772 4.740 0.000 0.000 0.268 88 N C -0.253 175.285 175.510 0.046 0.000 1.180 88 N CA 0.011 53.101 53.050 0.067 0.000 0.948 88 N CB 0.638 39.166 38.487 0.069 0.000 1.083 88 N HN 0.148 nan 8.380 nan 0.000 0.455 89 N N 0.497 119.226 118.700 0.048 0.000 2.327 89 N HA 0.140 4.881 4.740 0.000 0.000 0.257 89 N C 1.153 176.684 175.510 0.036 0.000 1.281 89 N CA -0.318 52.752 53.050 0.034 0.000 0.942 89 N CB 0.278 38.781 38.487 0.027 0.000 1.199 89 N HN 0.536 nan 8.380 nan 0.000 0.532 90 A N 0.222 123.058 122.820 0.027 0.000 1.873 90 A HA -0.214 4.106 4.320 0.000 0.000 0.218 90 A C 2.525 180.138 177.584 0.049 0.000 1.193 90 A CA 1.937 53.994 52.037 0.033 0.000 0.629 90 A CB -1.240 17.768 19.000 0.013 0.000 0.826 90 A HN 0.766 nan 8.150 nan 0.000 0.447 91 c N -0.414 118.201 118.600 0.024 0.000 2.436 91 c HA -0.117 4.453 4.570 0.000 0.000 0.277 91 c C 2.648 176.777 174.090 0.066 0.000 1.241 91 c CA 1.590 57.933 56.329 0.022 0.000 1.721 91 c CB -1.467 41.034 42.510 -0.014 0.000 2.043 91 c HN 0.717 nan 8.230 nan 0.000 0.472 92 E N 0.384 120.625 120.200 0.069 0.000 2.118 92 E HA -0.167 4.183 4.350 0.000 0.000 0.195 92 E C 2.323 178.946 176.600 0.039 0.000 0.992 92 E CA 1.408 57.873 56.400 0.109 0.000 0.804 92 E CB -0.250 29.533 29.700 0.138 0.000 0.741 92 E HN 0.760 nan 8.360 nan 0.000 0.458 93 A N 0.611 123.450 122.820 0.032 0.000 1.930 93 A HA -0.150 4.170 4.320 0.000 0.000 0.217 93 A C 1.928 179.479 177.584 -0.055 0.000 1.175 93 A CA 0.820 52.842 52.037 -0.025 0.000 0.627 93 A CB -0.581 18.426 19.000 0.012 0.000 0.815 93 A HN 0.303 nan 8.150 nan 0.000 0.443 94 F N 0.536 120.423 119.950 -0.104 0.000 2.146 94 F HA -0.097 4.430 4.527 0.000 0.000 0.298 94 F C 1.966 177.679 175.800 -0.144 0.000 1.096 94 F CA 1.665 59.600 58.000 -0.108 0.000 1.275 94 F CB -0.119 38.830 39.000 -0.085 0.000 1.008 94 F HN 0.161 nan 8.300 nan 0.000 0.480 95 I N -1.077 119.507 120.570 0.022 0.000 2.252 95 I HA -0.323 3.847 4.170 0.000 0.000 0.245 95 I C 2.745 178.670 176.117 -0.320 0.000 1.102 95 I CA 1.046 62.280 61.300 -0.110 0.000 1.385 95 I CB -0.727 37.228 38.000 -0.075 0.000 1.064 95 I HN 0.337 nan 8.210 nan 0.000 0.414 96 c N 1.234 119.466 118.600 -0.614 0.000 2.413 96 c HA -0.207 4.363 4.570 0.000 0.000 0.277 96 c C 2.678 176.460 174.090 -0.513 0.000 1.265 96 c CA 1.919 57.643 56.329 -1.009 0.000 1.752 96 c CB -1.354 40.595 42.510 -0.934 0.000 1.998 96 c HN 0.566 nan 8.230 nan 0.000 0.489 97 N N -0.506 117.960 118.700 -0.391 0.000 2.142 97 N HA -0.105 4.635 4.740 0.000 0.000 0.186 97 N C 1.736 177.058 175.510 -0.314 0.000 1.023 97 N CA 2.207 55.054 53.050 -0.337 0.000 0.852 97 N CB -0.452 37.814 38.487 -0.369 0.000 0.998 97 N HN 0.613 nan 8.380 nan 0.000 0.424 98 c N 0.276 118.681 118.600 -0.325 0.000 2.413 98 c HA -0.075 4.495 4.570 0.000 0.000 0.276 98 c C 2.134 176.166 174.090 -0.096 0.000 1.248 98 c CA 0.679 56.905 56.329 -0.171 0.000 1.742 98 c CB -1.051 41.438 42.510 -0.035 0.000 2.017 98 c HN 0.535 nan 8.230 nan 0.000 0.481 99 D N -0.009 120.291 120.400 -0.167 0.000 2.097 99 D HA -0.106 4.534 4.640 0.000 0.000 0.197 99 D C 2.307 178.483 176.300 -0.206 0.000 0.984 99 D CA 0.922 54.733 54.000 -0.316 0.000 0.826 99 D CB -0.525 40.158 40.800 -0.195 0.000 0.973 99 D HN 0.479 nan 8.370 nan 0.000 0.460 100 R N 0.632 121.005 120.500 -0.211 0.000 2.083 100 R HA -0.132 4.208 4.340 0.000 0.000 0.237 100 R C 1.678 177.874 176.300 -0.174 0.000 1.137 100 R CA 1.332 57.325 56.100 -0.178 0.000 0.951 100 R CB -0.015 30.183 30.300 -0.171 0.000 0.851 100 R HN 0.049 nan 8.270 nan 0.000 0.434 101 N N 0.513 119.106 118.700 -0.178 0.000 2.166 101 N HA -0.133 4.607 4.740 0.000 0.000 0.186 101 N C 1.537 176.926 175.510 -0.201 0.000 1.019 101 N CA 1.598 54.553 53.050 -0.158 0.000 0.856 101 N CB -0.372 38.031 38.487 -0.140 0.000 0.993 101 N HN 0.366 nan 8.380 nan 0.000 0.426 102 A N 0.729 123.384 122.820 -0.274 0.000 1.898 102 A HA 0.109 4.429 4.320 0.000 0.000 0.216 102 A C 2.335 179.430 177.584 -0.816 0.000 1.181 102 A CA 1.700 53.427 52.037 -0.517 0.000 0.620 102 A CB -0.810 17.787 19.000 -0.670 0.000 0.819 102 A HN 0.293 nan 8.150 nan 0.000 0.442 103 A N 0.172 122.667 122.820 -0.541 0.000 1.883 103 A HA -0.125 4.195 4.320 0.000 0.000 0.217 103 A C 2.125 179.520 177.584 -0.316 0.000 1.186 103 A CA 1.637 53.374 52.037 -0.499 0.000 0.624 103 A CB -0.640 18.209 19.000 -0.251 0.000 0.822 103 A HN 0.501 nan 8.150 nan 0.000 0.444 104 I N -1.060 119.384 120.570 -0.209 0.000 2.179 104 I HA -0.298 3.873 4.170 0.000 0.000 0.242 104 I C 2.711 178.783 176.117 -0.075 0.000 1.088 104 I CA 1.238 62.471 61.300 -0.111 0.000 1.357 104 I CB -0.555 37.393 38.000 -0.086 0.000 1.051 104 I HN 0.556 nan 8.210 nan 0.000 0.409 105 c N 1.135 119.674 118.600 -0.101 0.000 2.393 105 c HA -0.251 4.319 4.570 0.000 0.000 0.276 105 c C 2.867 177.031 174.090 0.124 0.000 1.215 105 c CA 0.937 57.267 56.329 0.002 0.000 1.743 105 c CB -1.099 41.408 42.510 -0.006 0.000 2.044 105 c HN 0.444 nan 8.230 nan 0.000 0.464 106 F N 2.009 121.870 119.950 -0.148 0.000 2.161 106 F HA -0.075 4.452 4.527 0.000 0.000 0.300 106 F C 2.879 178.617 175.800 -0.103 0.000 1.089 106 F CA 1.736 59.614 58.000 -0.202 0.000 1.282 106 F CB -1.627 37.059 39.000 -0.522 0.000 1.010 106 F HN 0.440 nan 8.300 nan 0.000 0.485 107 S N -0.809 114.953 115.700 0.103 0.000 2.555 107 S HA -0.076 4.394 4.470 0.000 0.000 0.230 107 S C 1.443 176.083 174.600 0.066 0.000 0.978 107 S CA 0.599 58.841 58.200 0.070 0.000 0.934 107 S CB -0.189 63.023 63.200 0.021 0.000 0.766 107 S HN 0.166 nan 8.310 nan 0.000 0.533 108 K N 1.227 121.668 120.400 0.068 0.000 2.374 108 K HA 0.347 4.667 4.320 0.000 0.000 0.202 108 K C 0.406 177.045 176.600 0.066 0.000 1.040 108 K CA 0.172 56.492 56.287 0.054 0.000 1.085 108 K CB 0.983 33.505 32.500 0.036 0.000 0.873 108 K HN 0.533 nan 8.250 nan 0.000 0.539 109 V N -0.790 119.176 119.914 0.087 0.000 3.046 109 V HA 0.649 4.769 4.120 0.000 0.000 0.316 109 V C -2.724 173.432 176.094 0.105 0.000 1.104 109 V CA -2.582 59.769 62.300 0.085 0.000 1.006 109 V CB 1.366 33.238 31.823 0.082 0.000 1.058 109 V HN -0.167 nan 8.190 nan 0.000 0.440 110 P HA 0.296 nan 4.420 nan 0.000 0.272 110 P C -1.635 175.765 177.300 0.166 0.000 1.223 110 P CA 0.127 63.302 63.100 0.125 0.000 0.784 110 P CB 0.115 31.873 31.700 0.098 0.000 0.923 111 Y N 1.889 122.220 120.300 0.051 0.000 2.328 111 Y HA 0.344 4.895 4.550 0.000 0.000 0.337 111 Y C -0.410 175.552 175.900 0.104 0.000 0.966 111 Y CA -0.590 57.542 58.100 0.054 0.000 1.136 111 Y CB 0.839 39.287 38.460 -0.021 0.000 1.170 111 Y HN 0.247 nan 8.280 nan 0.000 0.470 112 N N 7.185 125.859 118.700 -0.043 0.000 2.501 112 N HA 0.143 4.883 4.740 0.000 0.000 0.245 112 N C 0.320 175.704 175.510 -0.209 0.000 0.974 112 N CA -0.390 52.604 53.050 -0.093 0.000 0.941 112 N CB 1.669 40.044 38.487 -0.187 0.000 1.122 112 N HN 0.761 nan 8.380 nan 0.000 0.507 113 K N 1.568 121.948 120.400 -0.034 0.000 2.152 113 K HA -0.182 4.138 4.320 0.000 0.000 0.206 113 K C 0.726 177.235 176.600 -0.151 0.000 1.048 113 K CA 1.350 57.638 56.287 0.001 0.000 0.933 113 K CB 0.205 32.752 32.500 0.078 0.000 0.721 113 K HN 0.394 nan 8.250 nan 0.000 0.447 114 E N 0.631 120.684 120.200 -0.246 0.000 2.209 114 E HA -0.158 4.192 4.350 0.000 0.000 0.196 114 E C 1.364 177.778 176.600 -0.310 0.000 0.993 114 E CA 1.240 57.470 56.400 -0.283 0.000 0.819 114 E CB -0.234 29.259 29.700 -0.344 0.000 0.745 114 E HN 0.581 nan 8.360 nan 0.000 0.477 115 H N -0.724 118.111 119.070 -0.392 0.000 2.539 115 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 115 H C 0.478 175.320 175.328 -0.810 0.000 0.982 115 H CA -0.356 55.301 56.048 -0.652 0.000 1.146 115 H CB 0.308 29.558 29.762 -0.853 0.000 1.382 115 H HN -0.166 nan 8.280 nan 0.000 0.577 116 K N 1.640 121.765 120.400 -0.459 0.000 2.350 116 K HA -0.035 4.285 4.320 0.000 0.000 0.279 116 K C -0.223 176.300 176.600 -0.127 0.000 1.027 116 K CA -0.165 55.987 56.287 -0.225 0.000 0.969 116 K CB 0.013 32.495 32.500 -0.029 0.000 0.954 116 K HN 0.311 nan 8.250 nan 0.000 0.474 117 N N 1.311 119.970 118.700 -0.068 0.000 2.705 117 N HA -0.273 4.467 4.740 0.000 0.000 0.255 117 N C -0.855 174.615 175.510 -0.066 0.000 1.008 117 N CA 0.452 53.476 53.050 -0.043 0.000 0.742 117 N CB -1.321 37.154 38.487 -0.020 0.000 0.906 117 N HN 0.414 nan 8.380 nan 0.000 0.541 118 L N 0.384 121.549 121.223 -0.097 0.000 2.426 118 L HA 0.158 4.498 4.340 0.000 0.000 0.271 118 L C 0.498 177.329 176.870 -0.064 0.000 1.169 118 L CA -0.001 54.785 54.840 -0.091 0.000 0.836 118 L CB 0.552 42.530 42.059 -0.135 0.000 1.112 118 L HN 0.161 nan 8.230 nan 0.000 0.465 119 D N 3.783 124.153 120.400 -0.051 0.000 2.401 119 D HA -0.030 4.611 4.640 0.000 0.000 0.254 119 D C 0.597 176.867 176.300 -0.049 0.000 1.192 119 D CA -0.052 53.923 54.000 -0.041 0.000 0.885 119 D CB 1.003 41.783 40.800 -0.033 0.000 1.147 119 D HN 0.434 nan 8.370 nan 0.000 0.478 120 K N 3.280 123.651 120.400 -0.048 0.000 2.442 120 K HA -0.112 4.208 4.320 0.000 0.000 0.199 120 K C 1.411 177.981 176.600 -0.050 0.000 1.044 120 K CA 0.392 56.645 56.287 -0.056 0.000 0.941 120 K CB 0.160 32.627 32.500 -0.054 0.000 0.759 120 K HN 0.382 nan 8.250 nan 0.000 0.472 121 K N 0.834 121.211 120.400 -0.039 0.000 2.360 121 K HA -0.069 4.251 4.320 0.000 0.000 0.201 121 K C 0.878 177.457 176.600 -0.035 0.000 1.046 121 K CA 0.757 57.025 56.287 -0.032 0.000 0.945 121 K CB -0.178 32.308 32.500 -0.024 0.000 0.750 121 K HN 0.243 nan 8.250 nan 0.000 0.464 122 N N -0.629 118.045 118.700 -0.043 0.000 2.398 122 N HA -0.015 4.725 4.740 0.000 0.000 0.188 122 N C -0.018 175.460 175.510 -0.054 0.000 1.122 122 N CA 0.013 53.036 53.050 -0.045 0.000 0.866 122 N CB 0.192 38.647 38.487 -0.053 0.000 0.970 122 N HN 0.038 nan 8.380 nan 0.000 0.462 123 c N 0.000 118.563 118.600 -0.062 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.282 56.329 -0.077 0.000 1.963 123 c CB 0.000 42.432 42.510 -0.131 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568