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 1ssb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 1.957 122.163 120.200 0.010 0.000 3.206 2 E HA -0.209 4.143 4.350 0.003 0.000 0.380 2 E C -0.477 176.134 176.600 0.018 0.000 0.859 2 E CA 1.243 57.651 56.400 0.014 0.000 1.283 2 E CB -0.042 29.666 29.700 0.013 0.000 0.483 2 E HN 0.497 nan 8.360 nan 0.000 0.364 3 T N 1.347 115.913 114.554 0.021 0.000 2.813 3 T HA 0.471 4.823 4.350 0.003 0.000 0.297 3 T C 1.358 176.080 174.700 0.037 0.000 1.036 3 T CA -0.190 61.925 62.100 0.024 0.000 1.044 3 T CB 1.557 70.438 68.868 0.020 0.000 0.993 3 T HN 0.585 nan 8.240 nan 0.000 0.535 4 A N 1.291 124.133 122.820 0.038 0.000 1.969 4 A HA 0.236 4.558 4.320 0.003 0.000 0.218 4 A C 2.654 180.290 177.584 0.088 0.000 1.169 4 A CA 1.581 53.653 52.037 0.059 0.000 0.635 4 A CB -1.491 17.538 19.000 0.047 0.000 0.810 4 A HN 1.239 nan 8.150 nan 0.000 0.445 5 A N 0.089 122.944 122.820 0.059 0.000 1.883 5 A HA 0.107 4.429 4.320 0.003 0.000 0.217 5 A C 2.513 180.173 177.584 0.127 0.000 1.186 5 A CA 2.212 54.288 52.037 0.065 0.000 0.624 5 A CB -1.050 17.961 19.000 0.017 0.000 0.822 5 A HN 1.058 nan 8.150 nan 0.000 0.444 6 A N -0.602 122.271 122.820 0.089 0.000 1.930 6 A HA -0.148 4.174 4.320 0.003 0.000 0.217 6 A C 2.143 179.776 177.584 0.081 0.000 1.175 6 A CA 1.924 54.008 52.037 0.078 0.000 0.627 6 A CB -0.429 18.599 19.000 0.045 0.000 0.815 6 A HN 0.537 nan 8.150 nan 0.000 0.443 7 K N -1.574 118.874 120.400 0.080 0.000 2.097 7 K HA -0.138 4.184 4.320 0.003 0.000 0.205 7 K C 1.755 178.389 176.600 0.057 0.000 1.050 7 K CA 1.461 57.776 56.287 0.047 0.000 0.938 7 K CB -0.287 32.242 32.500 0.047 0.000 0.718 7 K HN 0.450 nan 8.250 nan 0.000 0.442 8 F N 2.191 122.150 119.950 0.016 0.000 2.102 8 F HA -0.168 4.361 4.527 0.004 0.000 0.298 8 F C 1.809 177.640 175.800 0.052 0.000 1.105 8 F CA 1.695 59.748 58.000 0.089 0.000 1.239 8 F CB -0.007 39.059 39.000 0.109 0.000 0.991 8 F HN 0.095 nan 8.300 nan 0.000 0.474 9 E N 0.007 120.346 120.200 0.230 0.000 2.051 9 E HA -0.273 4.079 4.350 0.003 0.000 0.192 9 E C 2.332 178.918 176.600 -0.022 0.000 0.991 9 E CA 1.330 57.796 56.400 0.110 0.000 0.799 9 E CB -0.367 29.413 29.700 0.133 0.000 0.748 9 E HN 0.382 nan 8.360 nan 0.000 0.449 10 R N 1.016 121.497 120.500 -0.031 0.000 2.091 10 R HA -0.206 4.136 4.340 0.003 0.000 0.238 10 R C 2.125 178.356 176.300 -0.114 0.000 1.136 10 R CA 1.727 57.797 56.100 -0.050 0.000 0.959 10 R CB 0.037 30.314 30.300 -0.037 0.000 0.856 10 R HN 0.240 nan 8.270 nan 0.000 0.437 11 Q N -1.462 118.146 119.800 -0.320 0.000 2.163 11 Q HA -0.075 4.267 4.340 0.003 0.000 0.198 11 Q C 1.111 176.554 176.000 -0.928 0.000 0.954 11 Q CA 0.868 56.279 55.803 -0.654 0.000 0.851 11 Q CB 0.338 28.498 28.738 -0.962 0.000 0.928 11 Q HN 0.591 nan 8.270 nan 0.000 0.459 12 H N -1.653 117.131 119.070 -0.477 0.000 2.893 12 H HA 0.254 4.813 4.556 0.004 0.000 0.270 12 H C 0.044 175.250 175.328 -0.204 0.000 1.095 12 H CA 0.030 55.770 56.048 -0.513 0.000 1.186 12 H CB 0.781 29.983 29.762 -0.933 0.000 1.562 12 H HN 0.100 nan 8.280 nan 0.000 0.536 13 M N 1.499 121.101 119.600 0.002 0.000 2.113 13 M HA 0.179 4.661 4.480 0.003 0.000 0.352 13 M C -0.445 175.912 176.300 0.095 0.000 1.170 13 M CA -0.300 55.036 55.300 0.060 0.000 1.053 13 M CB 1.202 33.843 32.600 0.070 0.000 1.601 13 M HN -0.014 nan 8.290 nan 0.000 0.459 14 D N 1.228 121.662 120.400 0.055 0.000 2.468 14 D HA 0.309 4.951 4.640 0.003 0.000 0.272 14 D C -0.026 176.332 176.300 0.096 0.000 1.221 14 D CA -0.021 54.010 54.000 0.051 0.000 0.860 14 D CB 0.764 41.591 40.800 0.045 0.000 1.190 14 D HN 0.397 nan 8.370 nan 0.000 0.509 15 S N -0.219 115.532 115.700 0.085 0.000 2.603 15 S HA -0.036 4.436 4.470 0.003 0.000 0.220 15 S C 1.531 176.184 174.600 0.088 0.000 0.967 15 S CA 0.317 58.571 58.200 0.090 0.000 0.920 15 S CB 0.114 63.353 63.200 0.065 0.000 0.773 15 S HN 0.490 nan 8.310 nan 0.000 0.529 16 S N 1.191 116.945 115.700 0.091 0.000 2.557 16 S HA 0.158 4.631 4.470 0.003 0.000 0.223 16 S C 0.487 175.129 174.600 0.071 0.000 0.969 16 S CA -0.344 57.896 58.200 0.065 0.000 0.927 16 S CB -0.121 63.105 63.200 0.044 0.000 0.806 16 S HN 0.403 nan 8.310 nan 0.000 0.489 17 T N -1.093 113.527 114.554 0.111 0.000 2.952 17 T HA 0.523 4.875 4.350 0.003 0.000 0.305 17 T C 0.511 175.225 174.700 0.022 0.000 1.064 17 T CA -0.107 62.028 62.100 0.058 0.000 1.008 17 T CB 1.619 70.521 68.868 0.057 0.000 1.078 17 T HN 0.108 nan 8.240 nan 0.000 0.459 18 S N 0.958 116.607 115.700 -0.085 0.000 2.528 18 S HA 0.591 5.063 4.470 0.003 0.000 0.219 18 S C 0.838 175.252 174.600 -0.309 0.000 0.985 18 S CA 0.074 58.214 58.200 -0.100 0.000 0.914 18 S CB -0.265 62.896 63.200 -0.065 0.000 0.776 18 S HN 1.595 nan 8.310 nan 0.000 0.526 19 A N 0.196 122.663 122.820 -0.588 0.000 2.544 19 A HA 0.750 5.072 4.320 0.003 0.000 0.291 19 A C -0.799 176.288 177.584 -0.827 0.000 1.055 19 A CA -0.534 51.035 52.037 -0.781 0.000 0.651 19 A CB -0.040 18.744 19.000 -0.360 0.000 1.296 19 A HN 0.982 nan 8.150 nan 0.000 0.431 20 A N 1.153 123.502 122.820 -0.785 0.000 2.515 20 A HA 0.471 4.793 4.320 0.003 0.000 0.263 20 A C 1.553 178.918 177.584 -0.366 0.000 1.096 20 A CA 0.654 52.208 52.037 -0.805 0.000 0.769 20 A CB -0.623 18.035 19.000 -0.569 0.000 1.040 20 A HN 2.230 nan 8.150 nan 0.000 0.505 21 S N 2.914 118.481 115.700 -0.223 0.000 2.378 21 S HA -0.103 4.369 4.470 0.003 0.000 0.221 21 S C 1.114 175.701 174.600 -0.022 0.000 1.037 21 S CA 1.586 59.757 58.200 -0.048 0.000 1.069 21 S CB -0.698 62.548 63.200 0.077 0.000 1.006 21 S HN 1.997 nan 8.310 nan 0.000 0.423 22 S N -1.512 114.210 115.700 0.036 0.000 2.903 22 S HA 0.606 5.078 4.470 0.003 0.000 0.314 22 S C 0.732 175.374 174.600 0.071 0.000 1.177 22 S CA -0.064 58.159 58.200 0.039 0.000 0.859 22 S CB 0.885 64.112 63.200 0.045 0.000 1.265 22 S HN 0.174 nan 8.310 nan 0.000 0.584 23 S N 0.493 116.231 115.700 0.064 0.000 2.423 23 S HA 0.041 4.513 4.470 0.003 0.000 0.231 23 S C 1.457 176.119 174.600 0.103 0.000 1.014 23 S CA 0.927 59.172 58.200 0.076 0.000 0.965 23 S CB -0.879 62.353 63.200 0.054 0.000 0.785 23 S HN 0.687 nan 8.310 nan 0.000 0.495 24 N N -0.413 118.343 118.700 0.093 0.000 2.398 24 N HA -0.021 4.721 4.740 0.003 0.000 0.188 24 N C 1.280 176.844 175.510 0.091 0.000 1.122 24 N CA -0.000 53.098 53.050 0.081 0.000 0.866 24 N CB 0.023 38.537 38.487 0.045 0.000 0.970 24 N HN 0.447 nan 8.380 nan 0.000 0.462 25 Y N 1.119 121.417 120.300 -0.003 0.000 2.097 25 Y HA -0.312 4.241 4.550 0.004 0.000 0.282 25 Y C 2.470 178.338 175.900 -0.054 0.000 1.152 25 Y CA 1.686 59.764 58.100 -0.037 0.000 1.136 25 Y CB -0.623 37.817 38.460 -0.033 0.000 0.975 25 Y HN 0.117 nan 8.280 nan 0.000 0.498 26 c N 0.824 119.532 118.600 0.180 0.000 2.413 26 c HA -0.211 4.361 4.570 0.003 0.000 0.276 26 c C 2.509 176.543 174.090 -0.094 0.000 1.248 26 c CA 1.574 57.929 56.329 0.044 0.000 1.742 26 c CB -1.728 40.886 42.510 0.174 0.000 2.017 26 c HN 0.679 nan 8.230 nan 0.000 0.481 27 N N 0.077 118.805 118.700 0.048 0.000 2.036 27 N HA -0.241 4.501 4.740 0.003 0.000 0.195 27 N C 1.807 177.297 175.510 -0.034 0.000 1.037 27 N CA 1.504 54.609 53.050 0.093 0.000 0.855 27 N CB -0.196 38.357 38.487 0.110 0.000 1.033 27 N HN 0.513 nan 8.380 nan 0.000 0.423 28 Q N 0.284 120.014 119.800 -0.116 0.000 1.993 28 Q HA -0.022 4.320 4.340 0.003 0.000 0.202 28 Q C 2.120 177.967 176.000 -0.255 0.000 0.984 28 Q CA 1.414 57.112 55.803 -0.175 0.000 0.837 28 Q CB -0.139 28.462 28.738 -0.228 0.000 0.902 28 Q HN 0.338 nan 8.270 nan 0.000 0.423 29 M N -0.695 118.632 119.600 -0.455 0.000 2.159 29 M HA -0.101 4.381 4.480 0.003 0.000 0.263 29 M C 1.907 178.045 176.300 -0.271 0.000 1.063 29 M CA 1.303 56.248 55.300 -0.592 0.000 1.110 29 M CB -0.696 31.122 32.600 -1.303 0.000 1.374 29 M HN 0.317 nan 8.290 nan 0.000 0.411 30 M N -0.481 119.002 119.600 -0.195 0.000 2.132 30 M HA -0.179 4.303 4.480 0.003 0.000 0.263 30 M C 2.107 178.375 176.300 -0.053 0.000 1.065 30 M CA 1.454 56.682 55.300 -0.120 0.000 1.122 30 M CB -1.195 31.144 32.600 -0.435 0.000 1.365 30 M HN 0.240 nan 8.290 nan 0.000 0.411 31 K N 0.197 120.565 120.400 -0.053 0.000 1.985 31 K HA -0.096 4.226 4.320 0.003 0.000 0.210 31 K C 2.269 178.847 176.600 -0.037 0.000 1.047 31 K CA 1.722 57.997 56.287 -0.019 0.000 0.932 31 K CB 0.003 32.490 32.500 -0.021 0.000 0.716 31 K HN 0.081 nan 8.250 nan 0.000 0.439 32 S N 0.415 116.067 115.700 -0.080 0.000 2.380 32 S HA -0.113 4.359 4.470 0.003 0.000 0.229 32 S C 1.567 176.132 174.600 -0.058 0.000 1.043 32 S CA 1.265 59.414 58.200 -0.085 0.000 1.038 32 S CB -0.170 62.938 63.200 -0.154 0.000 0.872 32 S HN 0.251 nan 8.310 nan 0.000 0.456 33 R N 1.397 121.869 120.500 -0.047 0.000 2.325 33 R HA 0.219 4.561 4.340 0.003 0.000 0.214 33 R C 0.036 176.330 176.300 -0.010 0.000 0.961 33 R CA -0.098 55.996 56.100 -0.011 0.000 1.086 33 R CB -1.659 28.678 30.300 0.062 0.000 1.037 33 R HN 0.575 nan 8.270 nan 0.000 0.493 34 N N 0.064 118.759 118.700 -0.008 0.000 2.754 34 N HA -0.183 4.559 4.740 0.003 0.000 0.248 34 N C -0.116 175.400 175.510 0.011 0.000 1.093 34 N CA 0.248 53.301 53.050 0.005 0.000 0.699 34 N CB -1.272 37.216 38.487 0.002 0.000 1.016 34 N HN 0.192 nan 8.380 nan 0.000 0.552 35 L N -0.467 120.763 121.223 0.012 0.000 2.628 35 L HA 0.139 4.481 4.340 0.003 0.000 0.229 35 L C 1.651 178.564 176.870 0.072 0.000 1.137 35 L CA 0.904 55.752 54.840 0.013 0.000 0.909 35 L CB 0.082 42.122 42.059 -0.032 0.000 1.137 35 L HN 0.399 nan 8.230 nan 0.000 0.470 36 T N -6.217 108.399 114.554 0.105 0.000 3.170 36 T HA 0.154 4.506 4.350 0.003 0.000 0.288 36 T C 1.398 176.237 174.700 0.233 0.000 0.992 36 T CA -0.524 61.690 62.100 0.190 0.000 0.909 36 T CB 0.214 69.207 68.868 0.208 0.000 1.133 36 T HN -0.122 nan 8.240 nan 0.000 0.530 37 K N 2.184 122.675 120.400 0.152 0.000 2.057 37 K HA 0.015 4.337 4.320 0.003 0.000 0.206 37 K C 1.207 177.900 176.600 0.154 0.000 1.050 37 K CA 1.431 57.807 56.287 0.149 0.000 0.935 37 K CB -0.143 32.401 32.500 0.072 0.000 0.715 37 K HN 0.534 nan 8.250 nan 0.000 0.439 38 D N -0.544 119.867 120.400 0.019 0.000 2.615 38 D HA -0.007 4.635 4.640 0.003 0.000 0.259 38 D C 1.034 176.975 176.300 -0.597 0.000 0.999 38 D CA 0.143 54.022 54.000 -0.201 0.000 0.938 38 D CB 0.834 41.558 40.800 -0.127 0.000 1.121 38 D HN 0.061 nan 8.370 nan 0.000 0.487 39 R N 0.154 120.486 120.500 -0.279 0.000 2.960 39 R HA 0.471 4.813 4.340 0.003 0.000 0.249 39 R C -1.341 175.008 176.300 0.082 0.000 1.192 39 R CA -0.442 55.538 56.100 -0.201 0.000 1.035 39 R CB 1.656 31.879 30.300 -0.129 0.000 1.234 39 R HN -0.058 nan 8.270 nan 0.000 0.493 40 c N 2.264 120.947 118.600 0.138 0.000 2.203 40 c HA 0.334 4.906 4.570 0.003 0.000 0.325 40 c C 0.251 174.446 174.090 0.176 0.000 1.156 40 c CA -0.623 55.832 56.329 0.209 0.000 1.597 40 c CB -0.122 42.476 42.510 0.146 0.000 2.148 40 c HN 0.622 nan 8.230 nan 0.000 0.472 41 K N 4.921 125.441 120.400 0.200 0.000 2.447 41 K HA 0.047 4.369 4.320 0.003 0.000 0.281 41 K C -1.269 175.476 176.600 0.243 0.000 1.031 41 K CA -0.572 55.801 56.287 0.142 0.000 1.019 41 K CB 0.985 33.529 32.500 0.075 0.000 0.918 41 K HN 0.398 nan 8.250 nan 0.000 0.476 42 P HA -0.049 nan 4.420 nan 0.000 0.218 42 P C -0.132 177.298 177.300 0.216 0.000 1.152 42 P CA 0.522 63.720 63.100 0.165 0.000 0.826 42 P CB 0.353 32.099 31.700 0.077 0.000 0.790 43 V N -0.130 119.873 119.914 0.150 0.000 2.760 43 V HA 0.553 4.675 4.120 0.003 0.000 0.309 43 V C -0.718 175.399 176.094 0.038 0.000 1.077 43 V CA -0.553 61.813 62.300 0.110 0.000 0.910 43 V CB 1.852 33.718 31.823 0.071 0.000 1.008 43 V HN 0.024 nan 8.190 nan 0.000 0.424 44 N N 1.217 119.911 118.700 -0.010 0.000 2.598 44 N HA 0.624 5.366 4.740 0.003 0.000 0.263 44 N C -1.335 174.074 175.510 -0.168 0.000 1.254 44 N CA -0.277 52.694 53.050 -0.132 0.000 0.863 44 N CB 2.574 40.871 38.487 -0.317 0.000 1.586 44 N HN 0.631 nan 8.380 nan 0.000 0.491 45 T N 1.820 116.270 114.554 -0.173 0.000 2.841 45 T HA 0.551 4.903 4.350 0.003 0.000 0.283 45 T C -1.147 173.401 174.700 -0.253 0.000 1.000 45 T CA -0.221 61.793 62.100 -0.144 0.000 0.977 45 T CB 0.350 69.165 68.868 -0.088 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.733 121.689 119.950 0.011 0.000 2.436 46 F HA 0.565 5.093 4.527 0.003 0.000 0.340 46 F C 0.066 175.701 175.800 -0.275 0.000 1.113 46 F CA -0.979 56.959 58.000 -0.103 0.000 1.022 46 F CB 1.404 40.395 39.000 -0.016 0.000 1.128 46 F HN 0.186 nan 8.300 nan 0.000 0.466 47 V N 3.518 123.370 119.914 -0.103 0.000 2.427 47 V HA 0.235 4.357 4.120 0.003 0.000 0.286 47 V C -0.007 175.934 176.094 -0.256 0.000 1.034 47 V CA -0.826 61.391 62.300 -0.139 0.000 0.893 47 V CB 1.144 32.958 31.823 -0.014 0.000 0.982 47 V HN 0.633 nan 8.190 nan 0.000 0.452 48 H N 4.133 123.246 119.070 0.072 0.000 2.483 48 H HA 0.472 5.030 4.556 0.003 0.000 0.224 48 H C -0.346 175.005 175.328 0.037 0.000 1.690 48 H CA -0.213 55.864 56.048 0.048 0.000 1.217 48 H CB 0.344 30.110 29.762 0.005 0.000 1.619 48 H HN 0.649 nan 8.280 nan 0.000 0.528 49 E N 0.719 120.976 120.200 0.095 0.000 2.433 49 E HA 0.223 4.575 4.350 0.003 0.000 0.273 49 E C -0.002 176.639 176.600 0.067 0.000 0.950 49 E CA -0.787 55.658 56.400 0.075 0.000 0.796 49 E CB 1.872 31.607 29.700 0.059 0.000 1.330 49 E HN 0.348 nan 8.360 nan 0.000 0.455 50 S N 0.038 115.771 115.700 0.055 0.000 2.589 50 S HA 0.060 4.532 4.470 0.003 0.000 0.265 50 S C 1.164 175.798 174.600 0.057 0.000 1.342 50 S CA -0.531 57.699 58.200 0.051 0.000 1.005 50 S CB 0.614 63.837 63.200 0.038 0.000 0.909 50 S HN 0.514 nan 8.310 nan 0.000 0.555 51 L N 1.776 123.034 121.223 0.057 0.000 2.046 51 L HA 0.061 4.403 4.340 0.003 0.000 0.208 51 L C 2.630 179.528 176.870 0.045 0.000 1.077 51 L CA 2.346 57.227 54.840 0.068 0.000 0.747 51 L CB -1.722 40.375 42.059 0.063 0.000 0.896 51 L HN 0.947 nan 8.230 nan 0.000 0.432 52 A N -0.699 122.139 122.820 0.030 0.000 1.892 52 A HA -0.265 4.057 4.320 0.003 0.000 0.218 52 A C 2.028 179.616 177.584 0.007 0.000 1.188 52 A CA 2.119 54.163 52.037 0.012 0.000 0.631 52 A CB -0.929 18.078 19.000 0.011 0.000 0.822 52 A HN 0.542 nan 8.150 nan 0.000 0.447 53 D N -0.565 119.846 120.400 0.018 0.000 2.144 53 D HA -0.074 4.568 4.640 0.003 0.000 0.200 53 D C 2.084 178.390 176.300 0.011 0.000 0.978 53 D CA 1.371 55.380 54.000 0.015 0.000 0.833 53 D CB -0.307 40.508 40.800 0.025 0.000 0.961 53 D HN 0.248 nan 8.370 nan 0.000 0.470 54 V N 0.713 120.647 119.914 0.033 0.000 2.323 54 V HA -0.214 3.908 4.120 0.003 0.000 0.244 54 V C 2.464 178.549 176.094 -0.014 0.000 1.041 54 V CA 1.398 63.726 62.300 0.047 0.000 1.025 54 V CB -0.558 31.346 31.823 0.136 0.000 0.656 54 V HN 0.153 nan 8.190 nan 0.000 0.451 55 Q N 0.079 119.866 119.800 -0.021 0.000 2.152 55 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 55 Q C 2.345 178.283 176.000 -0.103 0.000 0.985 55 Q CA 1.861 57.617 55.803 -0.077 0.000 0.863 55 Q CB -0.464 28.242 28.738 -0.054 0.000 0.904 55 Q HN 0.677 nan 8.270 nan 0.000 0.422 56 A N 0.223 122.997 122.820 -0.076 0.000 2.070 56 A HA -0.126 4.197 4.320 0.003 0.000 0.220 56 A C 2.225 179.721 177.584 -0.148 0.000 1.159 56 A CA 1.034 53.014 52.037 -0.097 0.000 0.656 56 A CB -0.481 18.487 19.000 -0.052 0.000 0.800 56 A HN 0.227 nan 8.150 nan 0.000 0.453 57 V N -0.985 118.845 119.914 -0.139 0.000 2.469 57 V HA -0.327 3.795 4.120 0.003 0.000 0.251 57 V C 2.415 178.357 176.094 -0.253 0.000 1.064 57 V CA 1.895 64.100 62.300 -0.159 0.000 1.066 57 V CB -1.172 30.606 31.823 -0.074 0.000 0.667 57 V HN 0.708 nan 8.190 nan 0.000 0.461 58 c N 0.843 119.246 118.600 -0.328 0.000 2.413 58 c HA -0.072 4.500 4.570 0.003 0.000 0.292 58 c C 2.484 176.058 174.090 -0.860 0.000 1.435 58 c CA 1.353 57.304 56.329 -0.630 0.000 1.791 58 c CB -1.571 40.689 42.510 -0.416 0.000 1.784 58 c HN 0.750 nan 8.230 nan 0.000 0.548 59 S N -1.735 113.673 115.700 -0.487 0.000 2.663 59 S HA 0.243 4.715 4.470 0.003 0.000 0.243 59 S C 0.282 174.730 174.600 -0.253 0.000 1.009 59 S CA -0.443 57.547 58.200 -0.349 0.000 0.988 59 S CB 0.033 63.115 63.200 -0.196 0.000 0.896 59 S HN 0.698 nan 8.310 nan 0.000 0.502 60 Q N 1.286 120.883 119.800 -0.338 0.000 3.042 60 Q HA 0.405 4.748 4.340 0.003 0.000 0.201 60 Q C -0.467 175.425 176.000 -0.180 0.000 1.156 60 Q CA -0.833 54.613 55.803 -0.594 0.000 0.440 60 Q CB 0.309 28.502 28.738 -0.907 0.000 5.406 60 Q HN 0.247 nan 8.270 nan 0.000 0.316 61 K N 2.526 122.823 120.400 -0.172 0.000 2.338 61 K HA 0.046 4.368 4.320 0.003 0.000 0.290 61 K C -0.543 176.102 176.600 0.075 0.000 1.069 61 K CA 0.022 56.385 56.287 0.127 0.000 0.941 61 K CB 0.128 32.734 32.500 0.177 0.000 1.023 61 K HN 0.374 nan 8.250 nan 0.000 0.477 62 N N 3.571 122.283 118.700 0.021 0.000 2.497 62 N HA 0.130 4.872 4.740 0.003 0.000 0.271 62 N C -1.249 174.127 175.510 -0.224 0.000 1.142 62 N CA -0.220 52.627 53.050 -0.338 0.000 0.965 62 N CB 0.841 39.179 38.487 -0.248 0.000 1.077 62 N HN 0.155 nan 8.380 nan 0.000 0.462 63 V N 1.456 121.194 119.914 -0.292 0.000 3.114 63 V HA 0.533 4.655 4.120 0.003 0.000 0.308 63 V C -0.356 175.634 176.094 -0.174 0.000 1.168 63 V CA -0.913 61.286 62.300 -0.168 0.000 1.015 63 V CB 1.779 33.529 31.823 -0.122 0.000 1.050 63 V HN 0.868 nan 8.190 nan 0.000 0.433 64 A N 1.372 124.125 122.820 -0.112 0.000 2.425 64 A HA 0.456 4.778 4.320 0.003 0.000 0.242 64 A C 0.209 177.744 177.584 -0.081 0.000 1.077 64 A CA 0.021 52.003 52.037 -0.091 0.000 0.781 64 A CB -0.034 18.930 19.000 -0.060 0.000 1.020 64 A HN 0.917 nan 8.150 nan 0.000 0.494 65 c N 0.603 119.162 118.600 -0.068 0.000 2.347 65 c HA 0.333 4.905 4.570 0.003 0.000 0.366 65 c C 1.991 176.062 174.090 -0.032 0.000 1.241 65 c CA -0.669 55.631 56.329 -0.048 0.000 2.360 65 c CB 0.796 43.284 42.510 -0.037 0.000 2.290 65 c HN 1.022 nan 8.230 nan 0.000 0.587 66 K N 1.415 121.802 120.400 -0.021 0.000 2.152 66 K HA -0.164 4.158 4.320 0.003 0.000 0.206 66 K C 1.372 177.964 176.600 -0.013 0.000 1.048 66 K CA 1.838 58.116 56.287 -0.015 0.000 0.933 66 K CB -0.200 32.295 32.500 -0.007 0.000 0.721 66 K HN 0.750 nan 8.250 nan 0.000 0.447 67 N N -0.428 118.264 118.700 -0.013 0.000 2.398 67 N HA -0.017 4.725 4.740 0.003 0.000 0.188 67 N C 0.994 176.495 175.510 -0.014 0.000 1.122 67 N CA 1.034 54.078 53.050 -0.010 0.000 0.866 67 N CB 0.554 39.037 38.487 -0.006 0.000 0.970 67 N HN 0.240 nan 8.380 nan 0.000 0.462 68 G N -0.703 108.085 108.800 -0.020 0.000 2.217 68 G HA2 -0.310 3.652 3.960 0.003 0.000 0.246 68 G HA3 -0.310 3.652 3.960 0.003 0.000 0.246 68 G C -0.144 174.739 174.900 -0.028 0.000 0.990 68 G CA 0.237 45.323 45.100 -0.023 0.000 0.627 68 G HN 0.522 nan 8.290 nan 0.000 0.522 69 Q N 0.232 120.015 119.800 -0.029 0.000 2.492 69 Q HA 0.476 4.818 4.340 0.003 0.000 0.238 69 Q C 1.213 177.180 176.000 -0.054 0.000 1.045 69 Q CA 0.860 56.644 55.803 -0.033 0.000 0.934 69 Q CB 0.402 29.125 28.738 -0.025 0.000 1.276 69 Q HN 0.485 nan 8.270 nan 0.000 0.521 70 T N -2.801 111.715 114.554 -0.064 0.000 3.293 70 T HA 0.151 4.503 4.350 0.003 0.000 0.276 70 T C 0.051 174.662 174.700 -0.149 0.000 1.003 70 T CA -0.412 61.625 62.100 -0.104 0.000 0.916 70 T CB -0.832 67.985 68.868 -0.084 0.000 1.134 70 T HN 0.730 nan 8.240 nan 0.000 0.530 71 N N -0.296 118.334 118.700 -0.116 0.000 2.321 71 N HA 0.316 5.058 4.740 0.003 0.000 0.242 71 N C -0.279 175.151 175.510 -0.133 0.000 1.141 71 N CA -0.629 52.374 53.050 -0.078 0.000 0.864 71 N CB 0.060 38.563 38.487 0.025 0.000 1.100 71 N HN 0.183 nan 8.380 nan 0.000 0.510 72 c N 0.554 118.970 118.600 -0.307 0.000 2.366 72 c HA 0.515 5.087 4.570 0.003 0.000 0.345 72 c C -0.878 172.870 174.090 -0.571 0.000 1.209 72 c CA -0.319 55.865 56.329 -0.241 0.000 2.050 72 c CB -0.284 42.145 42.510 -0.134 0.000 2.359 72 c HN 0.424 nan 8.230 nan 0.000 0.527 73 Y N 0.835 121.101 120.300 -0.057 0.000 2.457 73 Y HA 0.427 4.979 4.550 0.003 0.000 0.343 73 Y C 0.004 175.866 175.900 -0.063 0.000 0.994 73 Y CA -0.456 57.600 58.100 -0.073 0.000 1.031 73 Y CB 1.142 39.538 38.460 -0.106 0.000 1.246 73 Y HN 0.560 nan 8.280 nan 0.000 0.449 74 Q N 2.104 121.943 119.800 0.063 0.000 2.271 74 Q HA 0.420 4.763 4.340 0.003 0.000 0.258 74 Q C -0.435 175.586 176.000 0.036 0.000 0.936 74 Q CA -0.723 55.113 55.803 0.055 0.000 0.909 74 Q CB 1.406 30.171 28.738 0.045 0.000 1.253 74 Q HN 0.841 nan 8.270 nan 0.000 0.440 75 S N 2.806 118.555 115.700 0.080 0.000 2.562 75 S HA 0.051 4.523 4.470 0.003 0.000 0.281 75 S C 0.518 175.251 174.600 0.221 0.000 1.333 75 S CA -0.315 57.919 58.200 0.057 0.000 1.052 75 S CB 0.373 63.608 63.200 0.058 0.000 0.884 75 S HN 0.606 nan 8.310 nan 0.000 0.506 76 Y N 1.900 122.289 120.300 0.148 0.000 2.314 76 Y HA 0.155 4.707 4.550 0.004 0.000 0.293 76 Y C 1.906 177.934 175.900 0.213 0.000 1.129 76 Y CA 0.446 58.642 58.100 0.160 0.000 1.201 76 Y CB -0.622 37.892 38.460 0.090 0.000 0.999 76 Y HN 0.695 nan 8.280 nan 0.000 0.541 77 S N -0.695 115.151 115.700 0.244 0.000 2.681 77 S HA 0.420 4.893 4.470 0.003 0.000 0.299 77 S C -0.045 174.401 174.600 -0.257 0.000 1.113 77 S CA -0.636 57.585 58.200 0.036 0.000 1.013 77 S CB 0.689 63.919 63.200 0.050 0.000 1.076 77 S HN 0.293 nan 8.310 nan 0.000 0.534 78 T N 1.396 115.721 114.554 -0.382 0.000 2.897 78 T HA 0.599 4.951 4.350 0.003 0.000 0.294 78 T C -0.093 174.511 174.700 -0.159 0.000 1.004 78 T CA -0.510 61.337 62.100 -0.421 0.000 1.106 78 T CB 0.288 68.961 68.868 -0.324 0.000 0.949 78 T HN 0.529 nan 8.240 nan 0.000 0.520 79 M N 1.957 121.497 119.600 -0.100 0.000 2.716 79 M HA 0.425 4.907 4.480 0.003 0.000 0.307 79 M C 0.275 176.581 176.300 0.011 0.000 1.223 79 M CA -1.000 54.287 55.300 -0.022 0.000 0.871 79 M CB 2.478 35.078 32.600 0.001 0.000 1.739 79 M HN 0.757 nan 8.290 nan 0.000 0.475 80 S N 2.479 118.211 115.700 0.054 0.000 2.499 80 S HA 0.657 5.129 4.470 0.003 0.000 0.275 80 S C -0.706 174.006 174.600 0.187 0.000 1.257 80 S CA -0.688 57.572 58.200 0.100 0.000 1.050 80 S CB -0.183 63.080 63.200 0.105 0.000 0.937 80 S HN 0.549 nan 8.310 nan 0.000 0.490 81 I N 1.560 122.233 120.570 0.171 0.000 3.174 81 I HA 0.736 4.908 4.170 0.003 0.000 0.313 81 I C -1.053 175.180 176.117 0.193 0.000 1.155 81 I CA -0.848 60.546 61.300 0.156 0.000 0.977 81 I CB 2.415 40.453 38.000 0.064 0.000 1.248 81 I HN 0.372 nan 8.210 nan 0.000 0.453 82 T N 1.371 116.044 114.554 0.198 0.000 2.881 82 T HA 0.352 4.704 4.350 0.003 0.000 0.291 82 T C -1.207 173.612 174.700 0.199 0.000 0.990 82 T CA -0.415 61.806 62.100 0.203 0.000 0.976 82 T CB 1.108 70.120 68.868 0.239 0.000 0.970 82 T HN 0.495 nan 8.240 nan 0.000 0.438 83 D N 1.905 122.390 120.400 0.141 0.000 2.264 83 D HA 0.383 5.025 4.640 0.003 0.000 0.250 83 D C -0.358 176.038 176.300 0.161 0.000 1.113 83 D CA -0.248 53.823 54.000 0.119 0.000 0.871 83 D CB 1.017 41.867 40.800 0.083 0.000 1.167 83 D HN 0.500 nan 8.370 nan 0.000 0.447 84 c N 2.796 121.489 118.600 0.154 0.000 2.322 84 c HA 0.627 5.200 4.570 0.003 0.000 0.324 84 c C 0.448 174.679 174.090 0.235 0.000 1.284 84 c CA -0.823 55.620 56.329 0.191 0.000 1.606 84 c CB 0.365 42.931 42.510 0.093 0.000 2.251 84 c HN 0.541 nan 8.230 nan 0.000 0.502 85 R N 2.049 122.740 120.500 0.317 0.000 2.514 85 R HA 0.293 4.635 4.340 0.003 0.000 0.296 85 R C -0.432 176.004 176.300 0.228 0.000 1.012 85 R CA -0.229 56.023 56.100 0.253 0.000 0.897 85 R CB 0.859 31.242 30.300 0.139 0.000 1.184 85 R HN 0.880 nan 8.270 nan 0.000 0.440 86 E N 2.560 122.825 120.200 0.108 0.000 2.529 86 E HA -0.040 4.312 4.350 0.003 0.000 0.259 86 E C -0.274 176.247 176.600 -0.131 0.000 0.966 86 E CA 0.419 56.657 56.400 -0.270 0.000 0.937 86 E CB 0.672 30.210 29.700 -0.269 0.000 0.923 86 E HN 0.669 nan 8.360 nan 0.000 0.468 87 T N 1.081 115.534 114.554 -0.169 0.000 2.813 87 T HA 0.176 4.528 4.350 0.003 0.000 0.297 87 T C 1.349 176.007 174.700 -0.071 0.000 1.036 87 T CA -0.336 61.718 62.100 -0.077 0.000 1.044 87 T CB 1.449 70.283 68.868 -0.058 0.000 0.993 87 T HN 0.508 nan 8.240 nan 0.000 0.535 88 G N 0.627 109.405 108.800 -0.037 0.000 2.442 88 G HA2 -0.195 3.767 3.960 0.003 0.000 0.219 88 G HA3 -0.195 3.767 3.960 0.003 0.000 0.219 88 G C 1.665 176.547 174.900 -0.030 0.000 1.141 88 G CA 0.862 45.946 45.100 -0.026 0.000 0.763 88 G HN 0.958 nan 8.290 nan 0.000 0.554 89 S N -0.295 115.385 115.700 -0.034 0.000 2.528 89 S HA 0.225 4.697 4.470 0.003 0.000 0.219 89 S C 1.328 175.903 174.600 -0.042 0.000 0.985 89 S CA 0.488 58.670 58.200 -0.031 0.000 0.914 89 S CB -0.023 63.162 63.200 -0.025 0.000 0.776 89 S HN 0.374 nan 8.310 nan 0.000 0.526 90 S N 1.828 117.488 115.700 -0.067 0.000 2.563 90 S HA 0.417 4.889 4.470 0.003 0.000 0.284 90 S C -0.445 174.121 174.600 -0.056 0.000 1.331 90 S CA -0.026 58.119 58.200 -0.091 0.000 1.047 90 S CB 0.354 63.447 63.200 -0.178 0.000 0.859 90 S HN 0.327 nan 8.310 nan 0.000 0.514 91 K N 2.515 122.891 120.400 -0.040 0.000 2.569 91 K HA 0.229 4.551 4.320 0.003 0.000 0.259 91 K C -1.801 174.812 176.600 0.021 0.000 0.932 91 K CA -0.742 55.550 56.287 0.008 0.000 0.833 91 K CB 0.516 33.024 32.500 0.014 0.000 1.340 91 K HN 0.702 nan 8.250 nan 0.000 0.429 92 Y N 5.659 125.946 120.300 -0.022 0.000 2.810 92 Y HA 0.092 4.642 4.550 0.000 0.000 0.332 92 Y C -1.207 174.690 175.900 -0.005 0.000 1.243 92 Y CA -0.415 57.681 58.100 -0.007 0.000 1.537 92 Y CB 0.868 39.328 38.460 -0.000 0.000 1.265 92 Y HN 0.469 nan 8.280 nan 0.000 0.572 93 P HA 0.045 nan 4.420 nan 0.000 0.262 93 P C -0.889 176.150 177.300 -0.434 0.000 1.304 93 P CA 0.308 62.716 63.100 -1.153 0.000 0.859 93 P CB 0.359 31.363 31.700 -1.160 0.000 1.310 94 N N 0.837 119.401 118.700 -0.227 0.000 3.188 94 N HA 0.088 4.830 4.740 0.003 0.000 0.279 94 N C -0.106 175.357 175.510 -0.078 0.000 1.213 94 N CA -0.123 52.856 53.050 -0.119 0.000 1.138 94 N CB -0.311 38.124 38.487 -0.087 0.000 1.417 94 N HN 0.113 nan 8.380 nan 0.000 0.526 95 c N 1.281 119.855 118.600 -0.044 0.000 2.634 95 c HA 0.441 5.013 4.570 0.003 0.000 0.418 95 c C 1.193 175.232 174.090 -0.086 0.000 1.373 95 c CA -0.614 55.685 56.329 -0.051 0.000 1.756 95 c CB -1.021 41.571 42.510 0.137 0.000 2.589 95 c HN 0.599 nan 8.230 nan 0.000 0.602 96 A N 3.350 125.999 122.820 -0.286 0.000 2.401 96 A HA 0.884 5.206 4.320 0.003 0.000 0.310 96 A C -1.387 175.944 177.584 -0.421 0.000 1.075 96 A CA -0.390 51.541 52.037 -0.178 0.000 0.746 96 A CB 0.841 19.784 19.000 -0.095 0.000 1.277 96 A HN 0.812 nan 8.150 nan 0.000 0.425 97 Y N 0.832 121.159 120.300 0.044 0.000 2.504 97 Y HA 0.503 5.055 4.550 0.003 0.000 0.344 97 Y C -0.373 175.566 175.900 0.065 0.000 1.023 97 Y CA -1.157 56.980 58.100 0.060 0.000 1.020 97 Y CB 2.017 40.526 38.460 0.083 0.000 1.282 97 Y HN 0.520 nan 8.280 nan 0.000 0.454 98 K N 1.182 121.708 120.400 0.210 0.000 2.143 98 K HA 0.483 4.806 4.320 0.003 0.000 0.272 98 K C -0.113 176.598 176.600 0.185 0.000 1.001 98 K CA -0.696 55.681 56.287 0.150 0.000 0.915 98 K CB 1.105 33.667 32.500 0.105 0.000 1.047 98 K HN 0.638 nan 8.250 nan 0.000 0.458 99 T N -0.634 114.013 114.554 0.156 0.000 2.779 99 T HA 0.500 4.852 4.350 0.003 0.000 0.280 99 T C -0.701 174.060 174.700 0.102 0.000 0.987 99 T CA -0.535 61.661 62.100 0.160 0.000 0.966 99 T CB 0.515 69.505 68.868 0.203 0.000 0.933 99 T HN 0.360 nan 8.240 nan 0.000 0.442 100 T N 4.736 119.347 114.554 0.096 0.000 2.833 100 T HA 0.373 4.725 4.350 0.003 0.000 0.297 100 T C -0.546 174.181 174.700 0.046 0.000 1.015 100 T CA -0.573 61.564 62.100 0.061 0.000 0.963 100 T CB 1.423 70.328 68.868 0.061 0.000 0.955 100 T HN 0.677 nan 8.240 nan 0.000 0.449 101 Q N 2.483 122.288 119.800 0.009 0.000 2.286 101 Q HA 0.712 5.054 4.340 0.003 0.000 0.257 101 Q C -0.810 175.192 176.000 0.004 0.000 0.941 101 Q CA -0.221 55.572 55.803 -0.017 0.000 0.912 101 Q CB 0.798 29.491 28.738 -0.076 0.000 1.192 101 Q HN 0.895 nan 8.270 nan 0.000 0.410 102 A N 4.150 126.981 122.820 0.019 0.000 2.599 102 A HA 0.639 4.961 4.320 0.003 0.000 0.290 102 A C -1.423 176.174 177.584 0.023 0.000 1.101 102 A CA -0.886 51.163 52.037 0.020 0.000 0.674 102 A CB 1.442 20.461 19.000 0.031 0.000 1.277 102 A HN 0.764 nan 8.150 nan 0.000 0.419 103 N N 1.263 119.971 118.700 0.013 0.000 2.443 103 N HA 0.482 5.224 4.740 0.003 0.000 0.269 103 N C -1.229 174.278 175.510 -0.006 0.000 0.985 103 N CA -0.242 52.807 53.050 -0.001 0.000 0.921 103 N CB 1.498 39.977 38.487 -0.012 0.000 1.195 103 N HN 0.563 nan 8.380 nan 0.000 0.492 104 K N 0.799 121.187 120.400 -0.019 0.000 2.548 104 K HA 0.341 4.663 4.320 0.003 0.000 0.282 104 K C -0.907 175.657 176.600 -0.061 0.000 1.006 104 K CA -0.771 55.516 56.287 -0.000 0.000 0.892 104 K CB 1.946 34.478 32.500 0.054 0.000 1.499 104 K HN 0.430 nan 8.250 nan 0.000 0.433 105 H N 1.479 120.569 119.070 0.034 0.000 2.652 105 H HA 0.250 4.808 4.556 0.003 0.000 0.349 105 H C 0.218 175.563 175.328 0.028 0.000 1.099 105 H CA -0.026 56.045 56.048 0.038 0.000 1.417 105 H CB 0.845 30.633 29.762 0.043 0.000 1.457 105 H HN 0.458 nan 8.280 nan 0.000 0.568 106 I N 0.307 120.939 120.570 0.105 0.000 2.793 106 I HA 0.536 4.709 4.170 0.003 0.000 0.313 106 I C -0.429 175.731 176.117 0.072 0.000 0.998 106 I CA -0.975 60.366 61.300 0.069 0.000 1.140 106 I CB 1.671 39.701 38.000 0.050 0.000 1.327 106 I HN 0.341 nan 8.210 nan 0.000 0.491 107 I N 4.126 124.725 120.570 0.048 0.000 2.499 107 I HA 0.535 4.707 4.170 0.003 0.000 0.288 107 I C -0.895 175.243 176.117 0.034 0.000 1.048 107 I CA -0.863 60.459 61.300 0.037 0.000 1.062 107 I CB 2.122 40.133 38.000 0.017 0.000 1.238 107 I HN 0.373 nan 8.210 nan 0.000 0.426 108 V N 4.625 124.565 119.914 0.043 0.000 2.962 108 V HA 0.755 4.877 4.120 0.003 0.000 0.313 108 V C -0.304 175.805 176.094 0.025 0.000 1.099 108 V CA -0.470 61.847 62.300 0.029 0.000 0.971 108 V CB 2.350 34.186 31.823 0.021 0.000 1.028 108 V HN 0.833 nan 8.190 nan 0.000 0.430 109 A N 3.562 126.382 122.820 -0.001 0.000 2.331 109 A HA 0.683 5.005 4.320 0.003 0.000 0.283 109 A C -0.291 177.284 177.584 -0.015 0.000 1.142 109 A CA -0.217 51.827 52.037 0.012 0.000 0.812 109 A CB 0.394 19.397 19.000 0.005 0.000 1.074 109 A HN 0.899 nan 8.150 nan 0.000 0.497 110 c N 1.089 119.719 118.600 0.050 0.000 2.614 110 c HA 0.846 5.418 4.570 0.003 0.000 0.320 110 c C 0.200 174.285 174.090 -0.008 0.000 1.200 110 c CA -0.454 55.859 56.329 -0.027 0.000 1.700 110 c CB 1.211 43.695 42.510 -0.044 0.000 2.275 110 c HN 0.987 nan 8.230 nan 0.000 0.492 111 E N -0.539 119.632 120.200 -0.049 0.000 2.433 111 E HA 0.520 4.872 4.350 0.003 0.000 0.278 111 E C -0.288 176.285 176.600 -0.044 0.000 0.976 111 E CA -0.543 55.839 56.400 -0.030 0.000 0.793 111 E CB 1.841 31.528 29.700 -0.022 0.000 1.311 111 E HN 0.878 nan 8.360 nan 0.000 0.460 112 G N 1.075 109.856 108.800 -0.031 0.000 2.594 112 G HA2 0.160 4.122 3.960 0.003 0.000 0.243 112 G HA3 0.160 4.122 3.960 0.003 0.000 0.243 112 G C -0.183 174.698 174.900 -0.032 0.000 1.229 112 G CA -0.360 44.719 45.100 -0.035 0.000 0.843 112 G HN 0.516 nan 8.290 nan 0.000 0.578 113 N N 0.000 118.681 118.700 -0.032 0.000 1.763 113 N HA 0.000 4.742 4.740 0.003 0.000 0.220 113 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 113 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667