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 1srn_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 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 1.850 122.056 120.200 0.011 0.000 2.366 2 E HA 0.041 4.393 4.350 0.004 0.000 0.266 2 E C -0.321 176.290 176.600 0.019 0.000 1.015 2 E CA -0.070 56.339 56.400 0.015 0.000 0.906 2 E CB 0.661 30.369 29.700 0.014 0.000 0.979 2 E HN 0.514 nan 8.360 nan 0.000 0.443 3 T N 1.404 115.971 114.554 0.022 0.000 2.813 3 T HA 0.255 4.607 4.350 0.004 0.000 0.297 3 T C 1.216 175.938 174.700 0.037 0.000 1.036 3 T CA -0.164 61.951 62.100 0.024 0.000 1.044 3 T CB 1.468 70.349 68.868 0.021 0.000 0.993 3 T HN 0.500 nan 8.240 nan 0.000 0.535 4 A N 1.086 123.929 122.820 0.037 0.000 1.930 4 A HA 0.225 4.548 4.320 0.004 0.000 0.217 4 A C 2.631 180.268 177.584 0.089 0.000 1.175 4 A CA 1.622 53.693 52.037 0.057 0.000 0.627 4 A CB -1.478 17.546 19.000 0.040 0.000 0.815 4 A HN 1.207 nan 8.150 nan 0.000 0.443 5 A N -0.089 122.766 122.820 0.058 0.000 1.873 5 A HA 0.203 4.526 4.320 0.004 0.000 0.215 5 A C 2.500 180.158 177.584 0.122 0.000 1.186 5 A CA 1.956 54.031 52.037 0.063 0.000 0.616 5 A CB -1.002 18.009 19.000 0.018 0.000 0.823 5 A HN 1.016 nan 8.150 nan 0.000 0.442 6 A N -0.550 122.319 122.820 0.082 0.000 1.930 6 A HA -0.127 4.195 4.320 0.004 0.000 0.217 6 A C 2.145 179.775 177.584 0.077 0.000 1.175 6 A CA 1.838 53.918 52.037 0.072 0.000 0.627 6 A CB -0.391 18.634 19.000 0.043 0.000 0.815 6 A HN 0.501 nan 8.150 nan 0.000 0.443 7 K N -1.561 118.888 120.400 0.081 0.000 2.097 7 K HA -0.109 4.213 4.320 0.004 0.000 0.205 7 K C 1.766 178.405 176.600 0.066 0.000 1.050 7 K CA 1.261 57.579 56.287 0.051 0.000 0.938 7 K CB -0.274 32.254 32.500 0.046 0.000 0.718 7 K HN 0.439 nan 8.250 nan 0.000 0.442 8 F N 2.386 122.342 119.950 0.010 0.000 2.069 8 F HA -0.214 4.316 4.527 0.004 0.000 0.298 8 F C 1.927 177.751 175.800 0.040 0.000 1.113 8 F CA 1.859 59.902 58.000 0.071 0.000 1.214 8 F CB -0.108 38.951 39.000 0.098 0.000 0.978 8 F HN 0.101 nan 8.300 nan 0.000 0.474 9 E N -0.121 120.222 120.200 0.238 0.000 2.070 9 E HA -0.315 4.037 4.350 0.004 0.000 0.197 9 E C 2.339 178.916 176.600 -0.037 0.000 1.004 9 E CA 1.625 58.085 56.400 0.100 0.000 0.805 9 E CB -0.299 29.477 29.700 0.126 0.000 0.744 9 E HN 0.381 nan 8.360 nan 0.000 0.451 10 R N 0.787 121.261 120.500 -0.043 0.000 2.070 10 R HA -0.203 4.140 4.340 0.004 0.000 0.233 10 R C 2.206 178.424 176.300 -0.137 0.000 1.137 10 R CA 2.039 58.103 56.100 -0.060 0.000 0.945 10 R CB -0.015 30.257 30.300 -0.046 0.000 0.845 10 R HN 0.252 nan 8.270 nan 0.000 0.430 11 Q N -1.597 118.002 119.800 -0.334 0.000 2.331 11 Q HA -0.065 4.277 4.340 0.004 0.000 0.203 11 Q C 0.757 176.165 176.000 -0.987 0.000 0.944 11 Q CA 0.801 56.223 55.803 -0.635 0.000 0.892 11 Q CB 0.375 28.608 28.738 -0.841 0.000 0.983 11 Q HN 0.592 nan 8.270 nan 0.000 0.482 12 H N -1.324 117.439 119.070 -0.511 0.000 3.233 12 H HA 0.301 4.860 4.556 0.004 0.000 0.263 12 H C 0.010 175.182 175.328 -0.261 0.000 1.168 12 H CA -0.110 55.596 56.048 -0.570 0.000 1.159 12 H CB 0.845 30.048 29.762 -0.932 0.000 1.593 12 H HN 0.112 nan 8.280 nan 0.000 0.580 13 M N 1.245 120.831 119.600 -0.023 0.000 2.300 13 M HA 0.222 4.704 4.480 0.004 0.000 0.348 13 M C -0.432 175.936 176.300 0.114 0.000 1.151 13 M CA -0.335 54.997 55.300 0.053 0.000 1.046 13 M CB 1.526 34.159 32.600 0.056 0.000 1.647 13 M HN -0.019 nan 8.290 nan 0.000 0.451 14 D N 0.753 121.197 120.400 0.072 0.000 2.714 14 D HA 0.301 4.943 4.640 0.004 0.000 0.264 14 D C -0.135 176.230 176.300 0.107 0.000 1.231 14 D CA 0.004 54.052 54.000 0.079 0.000 0.802 14 D CB 0.693 41.550 40.800 0.094 0.000 1.319 14 D HN 0.426 nan 8.370 nan 0.000 0.528 15 S N -0.470 115.283 115.700 0.087 0.000 2.603 15 S HA -0.056 4.417 4.470 0.004 0.000 0.220 15 S C 1.732 176.385 174.600 0.088 0.000 0.967 15 S CA 0.409 58.663 58.200 0.091 0.000 0.920 15 S CB 0.081 63.322 63.200 0.067 0.000 0.773 15 S HN 0.492 nan 8.310 nan 0.000 0.529 16 S N 0.397 116.151 115.700 0.090 0.000 2.593 16 S HA 0.148 4.620 4.470 0.004 0.000 0.217 16 S C 0.539 175.184 174.600 0.075 0.000 0.966 16 S CA -0.213 58.027 58.200 0.066 0.000 0.914 16 S CB 0.096 63.324 63.200 0.047 0.000 0.776 16 S HN 0.239 nan 8.310 nan 0.000 0.523 17 T N 1.031 115.658 114.554 0.122 0.000 2.912 17 T HA 0.471 4.823 4.350 0.004 0.000 0.299 17 T C 0.754 175.456 174.700 0.003 0.000 1.052 17 T CA -0.089 62.050 62.100 0.064 0.000 0.996 17 T CB 1.838 70.766 68.868 0.100 0.000 1.070 17 T HN 0.210 nan 8.240 nan 0.000 0.465 18 S N 2.281 117.924 115.700 -0.094 0.000 2.496 18 S HA 0.582 5.055 4.470 0.004 0.000 0.224 18 S C 0.727 175.133 174.600 -0.324 0.000 0.996 18 S CA 0.247 58.378 58.200 -0.116 0.000 0.927 18 S CB -0.015 63.140 63.200 -0.075 0.000 0.774 18 S HN 1.219 nan 8.310 nan 0.000 0.524 19 A N 0.047 122.520 122.820 -0.579 0.000 2.549 19 A HA 0.707 5.029 4.320 0.004 0.000 0.291 19 A C -0.678 176.460 177.584 -0.743 0.000 1.034 19 A CA -0.549 51.005 52.037 -0.805 0.000 0.655 19 A CB -0.140 18.641 19.000 -0.365 0.000 1.299 19 A HN 1.079 nan 8.150 nan 0.000 0.427 20 A N 1.139 123.511 122.820 -0.747 0.000 2.545 20 A HA 0.466 4.789 4.320 0.004 0.000 0.253 20 A C 1.480 178.911 177.584 -0.255 0.000 1.074 20 A CA 0.633 52.285 52.037 -0.641 0.000 0.760 20 A CB -0.522 18.174 19.000 -0.506 0.000 1.005 20 A HN 2.132 nan 8.150 nan 0.000 0.506 21 S N 2.561 118.193 115.700 -0.113 0.000 2.343 21 S HA -0.043 4.430 4.470 0.004 0.000 0.219 21 S C 1.099 175.696 174.600 -0.006 0.000 1.033 21 S CA 1.167 59.347 58.200 -0.032 0.000 1.014 21 S CB -0.674 62.544 63.200 0.031 0.000 0.915 21 S HN 1.749 nan 8.310 nan 0.000 0.435 22 S N 0.303 116.029 115.700 0.043 0.000 2.811 22 S HA 0.571 5.044 4.470 0.004 0.000 0.311 22 S C 0.839 175.483 174.600 0.073 0.000 1.152 22 S CA -0.099 58.127 58.200 0.044 0.000 0.864 22 S CB 1.162 64.389 63.200 0.045 0.000 1.226 22 S HN 0.548 nan 8.310 nan 0.000 0.541 23 S N -0.047 115.691 115.700 0.063 0.000 2.507 23 S HA -0.018 4.455 4.470 0.004 0.000 0.235 23 S C 0.792 175.451 174.600 0.098 0.000 0.988 23 S CA 1.116 59.360 58.200 0.074 0.000 0.944 23 S CB -0.959 62.272 63.200 0.053 0.000 0.762 23 S HN 0.713 nan 8.310 nan 0.000 0.526 24 N N -0.339 118.417 118.700 0.094 0.000 2.236 24 N HA 0.255 4.997 4.740 0.004 0.000 0.196 24 N C 0.872 176.437 175.510 0.092 0.000 1.114 24 N CA -0.128 52.972 53.050 0.084 0.000 0.859 24 N CB -0.143 38.372 38.487 0.046 0.000 0.982 24 N HN 0.515 nan 8.380 nan 0.000 0.493 25 Y N 0.363 120.662 120.300 -0.002 0.000 2.165 25 Y HA -0.342 4.210 4.550 0.005 0.000 0.286 25 Y C 1.958 177.821 175.900 -0.062 0.000 1.155 25 Y CA 1.570 59.645 58.100 -0.041 0.000 1.164 25 Y CB -0.268 38.172 38.460 -0.033 0.000 0.978 25 Y HN 0.121 nan 8.280 nan 0.000 0.513 26 c N 0.604 119.307 118.600 0.171 0.000 2.446 26 c HA -0.158 4.415 4.570 0.004 0.000 0.277 26 c C 2.442 176.501 174.090 -0.052 0.000 1.275 26 c CA 1.507 57.874 56.329 0.065 0.000 1.727 26 c CB -1.623 41.006 42.510 0.198 0.000 2.010 26 c HN 0.664 nan 8.230 nan 0.000 0.486 27 N N 0.149 118.890 118.700 0.068 0.000 2.104 27 N HA -0.220 4.523 4.740 0.004 0.000 0.190 27 N C 1.831 177.329 175.510 -0.022 0.000 1.024 27 N CA 1.198 54.313 53.050 0.108 0.000 0.853 27 N CB -0.161 38.395 38.487 0.116 0.000 1.008 27 N HN 0.495 nan 8.380 nan 0.000 0.424 28 Q N 0.333 120.067 119.800 -0.110 0.000 1.993 28 Q HA -0.018 4.325 4.340 0.004 0.000 0.202 28 Q C 2.017 177.855 176.000 -0.269 0.000 0.984 28 Q CA 1.486 57.181 55.803 -0.180 0.000 0.837 28 Q CB 0.029 28.616 28.738 -0.251 0.000 0.902 28 Q HN 0.318 nan 8.270 nan 0.000 0.423 29 M N -0.895 118.419 119.600 -0.475 0.000 2.175 29 M HA -0.094 4.389 4.480 0.004 0.000 0.264 29 M C 1.951 178.094 176.300 -0.260 0.000 1.063 29 M CA 1.131 56.077 55.300 -0.590 0.000 1.119 29 M CB -0.610 31.174 32.600 -1.361 0.000 1.377 29 M HN 0.327 nan 8.290 nan 0.000 0.415 30 M N 0.181 119.677 119.600 -0.174 0.000 2.117 30 M HA -0.184 4.298 4.480 0.004 0.000 0.262 30 M C 2.145 178.416 176.300 -0.048 0.000 1.065 30 M CA 1.572 56.808 55.300 -0.107 0.000 1.114 30 M CB -1.245 31.100 32.600 -0.425 0.000 1.361 30 M HN 0.181 nan 8.290 nan 0.000 0.408 31 K N 1.181 121.552 120.400 -0.048 0.000 1.973 31 K HA -0.118 4.205 4.320 0.004 0.000 0.212 31 K C 2.116 178.692 176.600 -0.039 0.000 1.047 31 K CA 2.358 58.633 56.287 -0.021 0.000 0.937 31 K CB -0.456 32.031 32.500 -0.021 0.000 0.721 31 K HN 0.304 nan 8.250 nan 0.000 0.440 32 S N -0.059 115.595 115.700 -0.076 0.000 2.383 32 S HA -0.114 4.359 4.470 0.004 0.000 0.229 32 S C 1.840 176.407 174.600 -0.056 0.000 1.030 32 S CA 0.774 58.928 58.200 -0.077 0.000 1.002 32 S CB -0.356 62.776 63.200 -0.114 0.000 0.829 32 S HN 0.226 nan 8.310 nan 0.000 0.467 33 R N 1.524 121.997 120.500 -0.046 0.000 2.313 33 R HA 0.243 4.586 4.340 0.004 0.000 0.199 33 R C 0.566 176.860 176.300 -0.011 0.000 0.958 33 R CA 0.499 56.593 56.100 -0.009 0.000 1.047 33 R CB -1.717 28.623 30.300 0.066 0.000 0.955 33 R HN 0.685 nan 8.270 nan 0.000 0.481 34 N N -0.383 118.311 118.700 -0.011 0.000 2.776 34 N HA -0.173 4.570 4.740 0.004 0.000 0.249 34 N C -0.322 175.194 175.510 0.009 0.000 1.111 34 N CA 0.369 53.419 53.050 0.000 0.000 0.711 34 N CB -1.347 37.138 38.487 -0.004 0.000 1.065 34 N HN 0.229 nan 8.380 nan 0.000 0.556 35 L N -0.453 120.774 121.223 0.007 0.000 2.627 35 L HA 0.186 4.528 4.340 0.004 0.000 0.232 35 L C 1.318 178.232 176.870 0.073 0.000 1.150 35 L CA 1.103 55.949 54.840 0.011 0.000 0.917 35 L CB -0.050 41.986 42.059 -0.040 0.000 1.104 35 L HN 0.484 nan 8.230 nan 0.000 0.445 36 T N -6.216 108.396 114.554 0.097 0.000 3.380 36 T HA 0.244 4.597 4.350 0.004 0.000 0.289 36 T C 1.040 175.852 174.700 0.188 0.000 1.012 36 T CA -0.504 61.699 62.100 0.172 0.000 0.944 36 T CB 0.414 69.389 68.868 0.178 0.000 1.172 36 T HN -0.123 nan 8.240 nan 0.000 0.502 37 K N 1.773 122.261 120.400 0.146 0.000 2.029 37 K HA 0.177 4.500 4.320 0.004 0.000 0.205 37 K C 1.767 178.508 176.600 0.235 0.000 1.042 37 K CA 1.270 57.647 56.287 0.150 0.000 0.949 37 K CB -0.043 32.504 32.500 0.079 0.000 0.740 37 K HN 0.291 nan 8.250 nan 0.000 0.442 38 D N 0.241 120.726 120.400 0.143 0.000 2.240 38 D HA 0.012 4.654 4.640 0.004 0.000 0.206 38 D C 0.126 176.315 176.300 -0.185 0.000 0.963 38 D CA 0.695 54.725 54.000 0.050 0.000 0.863 38 D CB 0.434 41.228 40.800 -0.009 0.000 0.973 38 D HN 0.088 nan 8.370 nan 0.000 0.501 39 R N -0.867 119.601 120.500 -0.053 0.000 2.762 39 R HA 0.431 4.773 4.340 0.004 0.000 0.271 39 R C -1.294 175.111 176.300 0.175 0.000 1.038 39 R CA -0.754 55.241 56.100 -0.175 0.000 0.906 39 R CB 0.224 30.399 30.300 -0.207 0.000 1.259 39 R HN -0.197 nan 8.270 nan 0.000 0.457 40 c N 1.126 119.841 118.600 0.191 0.000 2.373 40 c HA 0.429 5.002 4.570 0.004 0.000 0.354 40 c C 0.241 174.450 174.090 0.199 0.000 1.249 40 c CA -0.539 55.940 56.329 0.250 0.000 1.784 40 c CB -0.258 42.362 42.510 0.183 0.000 2.408 40 c HN 0.656 nan 8.230 nan 0.000 0.542 41 K N 5.149 125.683 120.400 0.224 0.000 2.402 41 K HA 0.083 4.406 4.320 0.004 0.000 0.285 41 K C -1.241 175.506 176.600 0.245 0.000 1.054 41 K CA -0.848 55.527 56.287 0.146 0.000 1.001 41 K CB 0.832 33.369 32.500 0.062 0.000 0.946 41 K HN 0.410 nan 8.250 nan 0.000 0.473 42 P HA -0.138 nan 4.420 nan 0.000 0.215 42 P C -0.206 177.221 177.300 0.212 0.000 1.153 42 P CA 0.815 64.012 63.100 0.163 0.000 0.853 42 P CB 0.206 31.953 31.700 0.079 0.000 0.788 43 V N -1.021 118.977 119.914 0.141 0.000 2.962 43 V HA 0.610 4.732 4.120 0.004 0.000 0.313 43 V C -0.578 175.540 176.094 0.040 0.000 1.099 43 V CA -0.651 61.717 62.300 0.112 0.000 0.971 43 V CB 1.900 33.769 31.823 0.075 0.000 1.028 43 V HN 0.007 nan 8.190 nan 0.000 0.430 44 N N 0.163 118.860 118.700 -0.004 0.000 2.636 44 N HA 0.550 5.293 4.740 0.004 0.000 0.261 44 N C -1.436 173.988 175.510 -0.142 0.000 1.195 44 N CA -0.295 52.681 53.050 -0.123 0.000 0.902 44 N CB 2.444 40.747 38.487 -0.307 0.000 1.627 44 N HN 0.697 nan 8.380 nan 0.000 0.491 45 T N 2.136 116.592 114.554 -0.163 0.000 2.792 45 T HA 0.538 4.890 4.350 0.004 0.000 0.280 45 T C -1.031 173.511 174.700 -0.263 0.000 0.990 45 T CA -0.194 61.824 62.100 -0.137 0.000 0.960 45 T CB 0.174 68.978 68.868 -0.107 0.000 0.939 45 T HN 0.243 nan 8.240 nan 0.000 0.439 46 F N 1.865 121.817 119.950 0.004 0.000 2.443 46 F HA 0.586 5.115 4.527 0.003 0.000 0.335 46 F C 0.086 175.708 175.800 -0.296 0.000 1.104 46 F CA -0.938 56.999 58.000 -0.105 0.000 1.013 46 F CB 1.447 40.439 39.000 -0.014 0.000 1.136 46 F HN 0.183 nan 8.300 nan 0.000 0.470 47 V N 3.453 123.292 119.914 -0.126 0.000 2.417 47 V HA 0.264 4.387 4.120 0.004 0.000 0.291 47 V C -0.247 175.696 176.094 -0.252 0.000 1.024 47 V CA -0.856 61.343 62.300 -0.168 0.000 0.861 47 V CB 1.245 33.046 31.823 -0.037 0.000 0.985 47 V HN 0.655 nan 8.190 nan 0.000 0.436 48 H N 4.057 123.163 119.070 0.059 0.000 2.432 48 H HA 0.526 5.084 4.556 0.004 0.000 0.226 48 H C -0.507 174.837 175.328 0.026 0.000 1.634 48 H CA -0.314 55.757 56.048 0.038 0.000 1.253 48 H CB 0.592 30.350 29.762 -0.007 0.000 1.584 48 H HN 0.615 nan 8.280 nan 0.000 0.545 49 E N 0.989 121.251 120.200 0.104 0.000 2.429 49 E HA 0.204 4.556 4.350 0.004 0.000 0.276 49 E C -0.169 176.471 176.600 0.066 0.000 0.953 49 E CA -0.765 55.679 56.400 0.074 0.000 0.787 49 E CB 2.047 31.780 29.700 0.055 0.000 1.307 49 E HN 0.397 nan 8.360 nan 0.000 0.458 50 S N 0.103 115.835 115.700 0.054 0.000 2.580 50 S HA 0.108 4.581 4.470 0.004 0.000 0.274 50 S C 1.171 175.803 174.600 0.053 0.000 1.329 50 S CA -0.557 57.673 58.200 0.050 0.000 1.036 50 S CB 0.722 63.945 63.200 0.038 0.000 0.919 50 S HN 0.566 nan 8.310 nan 0.000 0.515 51 L N 2.657 123.914 121.223 0.057 0.000 2.127 51 L HA 0.007 4.350 4.340 0.004 0.000 0.211 51 L C 2.506 179.403 176.870 0.045 0.000 1.089 51 L CA 2.327 57.207 54.840 0.067 0.000 0.757 51 L CB -1.253 40.847 42.059 0.069 0.000 0.899 51 L HN 0.950 nan 8.230 nan 0.000 0.434 52 A N -0.947 121.890 122.820 0.029 0.000 1.933 52 A HA -0.213 4.110 4.320 0.004 0.000 0.218 52 A C 2.003 179.592 177.584 0.008 0.000 1.175 52 A CA 1.806 53.851 52.037 0.013 0.000 0.628 52 A CB -0.751 18.256 19.000 0.011 0.000 0.814 52 A HN 0.513 nan 8.150 nan 0.000 0.444 53 D N -0.428 119.983 120.400 0.018 0.000 2.144 53 D HA -0.084 4.558 4.640 0.004 0.000 0.199 53 D C 2.035 178.341 176.300 0.011 0.000 0.984 53 D CA 1.381 55.390 54.000 0.015 0.000 0.834 53 D CB -0.124 40.690 40.800 0.024 0.000 0.955 53 D HN 0.256 nan 8.370 nan 0.000 0.465 54 V N 0.443 120.376 119.914 0.033 0.000 2.346 54 V HA -0.169 3.953 4.120 0.004 0.000 0.244 54 V C 2.397 178.487 176.094 -0.005 0.000 1.037 54 V CA 1.176 63.505 62.300 0.048 0.000 1.029 54 V CB -0.519 31.381 31.823 0.127 0.000 0.663 54 V HN 0.114 nan 8.190 nan 0.000 0.454 55 Q N 0.359 120.150 119.800 -0.014 0.000 2.135 55 Q HA -0.206 4.137 4.340 0.004 0.000 0.204 55 Q C 2.355 178.295 176.000 -0.100 0.000 0.981 55 Q CA 1.867 57.628 55.803 -0.071 0.000 0.856 55 Q CB -0.479 28.229 28.738 -0.051 0.000 0.902 55 Q HN 0.668 nan 8.270 nan 0.000 0.425 56 A N 0.253 123.029 122.820 -0.073 0.000 2.076 56 A HA -0.133 4.189 4.320 0.004 0.000 0.220 56 A C 2.225 179.733 177.584 -0.128 0.000 1.160 56 A CA 1.079 53.064 52.037 -0.087 0.000 0.653 56 A CB -0.533 18.439 19.000 -0.046 0.000 0.801 56 A HN 0.235 nan 8.150 nan 0.000 0.455 57 V N -0.966 118.879 119.914 -0.116 0.000 2.688 57 V HA -0.312 3.811 4.120 0.004 0.000 0.256 57 V C 2.276 178.262 176.094 -0.179 0.000 1.084 57 V CA 1.823 64.046 62.300 -0.128 0.000 1.103 57 V CB -1.093 30.692 31.823 -0.063 0.000 0.688 57 V HN 0.722 nan 8.190 nan 0.000 0.480 58 c N 0.671 119.102 118.600 -0.281 0.000 2.491 58 c HA 0.000 4.573 4.570 0.004 0.000 0.277 58 c C 2.220 175.886 174.090 -0.708 0.000 1.455 58 c CA 0.948 56.920 56.329 -0.595 0.000 1.758 58 c CB -1.537 40.693 42.510 -0.467 0.000 1.745 58 c HN 0.717 nan 8.230 nan 0.000 0.558 59 S N -1.493 113.992 115.700 -0.358 0.000 2.664 59 S HA 0.275 4.747 4.470 0.004 0.000 0.245 59 S C 0.110 174.638 174.600 -0.121 0.000 1.019 59 S CA -0.425 57.647 58.200 -0.214 0.000 0.996 59 S CB 0.048 63.172 63.200 -0.127 0.000 0.878 59 S HN 0.683 nan 8.310 nan 0.000 0.493 60 Q N 1.068 120.771 119.800 -0.162 0.000 3.058 60 Q HA 0.453 4.795 4.340 0.004 0.000 0.200 60 Q C -0.654 175.314 176.000 -0.053 0.000 1.157 60 Q CA -0.957 54.619 55.803 -0.379 0.000 0.438 60 Q CB 0.285 28.546 28.738 -0.795 0.000 5.373 60 Q HN 0.158 nan 8.270 nan 0.000 0.311 61 K N 2.088 122.427 120.400 -0.101 0.000 2.338 61 K HA 0.050 4.372 4.320 0.004 0.000 0.290 61 K C -0.538 176.078 176.600 0.026 0.000 1.069 61 K CA 0.176 56.535 56.287 0.120 0.000 0.941 61 K CB 0.012 32.621 32.500 0.182 0.000 1.023 61 K HN 0.358 nan 8.250 nan 0.000 0.477 62 N N 3.941 122.625 118.700 -0.026 0.000 2.452 62 N HA 0.123 4.866 4.740 0.004 0.000 0.266 62 N C -0.723 174.642 175.510 -0.241 0.000 1.175 62 N CA -0.240 52.598 53.050 -0.353 0.000 0.945 62 N CB 0.531 38.888 38.487 -0.217 0.000 1.063 62 N HN 0.357 nan 8.380 nan 0.000 0.472 63 V N 0.486 120.220 119.914 -0.300 0.000 3.102 63 V HA 0.837 4.959 4.120 0.004 0.000 0.312 63 V C -0.167 175.816 176.094 -0.184 0.000 1.135 63 V CA -1.185 61.009 62.300 -0.176 0.000 1.022 63 V CB 1.064 32.818 31.823 -0.116 0.000 1.056 63 V HN 0.663 nan 8.190 nan 0.000 0.436 64 A N 0.725 123.475 122.820 -0.116 0.000 2.340 64 A HA 0.653 4.975 4.320 0.004 0.000 0.268 64 A C 0.400 177.936 177.584 -0.081 0.000 1.100 64 A CA -0.178 51.802 52.037 -0.095 0.000 0.803 64 A CB 0.116 19.078 19.000 -0.063 0.000 1.043 64 A HN 1.201 nan 8.150 nan 0.000 0.488 65 c N 0.887 119.446 118.600 -0.068 0.000 2.470 65 c HA 0.321 4.893 4.570 0.004 0.000 0.350 65 c C 2.156 176.227 174.090 -0.032 0.000 1.341 65 c CA -0.349 55.952 56.329 -0.046 0.000 2.440 65 c CB 0.622 43.112 42.510 -0.033 0.000 2.295 65 c HN 1.130 nan 8.230 nan 0.000 0.645 66 K N 1.821 122.208 120.400 -0.021 0.000 2.063 66 K HA -0.153 4.170 4.320 0.004 0.000 0.208 66 K C 1.609 178.202 176.600 -0.012 0.000 1.048 66 K CA 2.204 58.482 56.287 -0.014 0.000 0.928 66 K CB -0.206 32.290 32.500 -0.007 0.000 0.713 66 K HN 0.800 nan 8.250 nan 0.000 0.442 67 N N -0.768 117.925 118.700 -0.011 0.000 2.449 67 N HA 0.037 4.779 4.740 0.004 0.000 0.191 67 N C 0.902 176.405 175.510 -0.012 0.000 1.161 67 N CA 0.969 54.014 53.050 -0.008 0.000 0.863 67 N CB 0.278 38.763 38.487 -0.004 0.000 0.980 67 N HN 0.336 nan 8.380 nan 0.000 0.458 68 G N -0.594 108.195 108.800 -0.019 0.000 2.199 68 G HA2 -0.337 3.625 3.960 0.004 0.000 0.254 68 G HA3 -0.337 3.625 3.960 0.004 0.000 0.254 68 G C -0.019 174.865 174.900 -0.026 0.000 0.982 68 G CA 0.377 45.463 45.100 -0.022 0.000 0.632 68 G HN 0.541 nan 8.290 nan 0.000 0.529 69 Q N -0.581 119.205 119.800 -0.025 0.000 2.700 69 Q HA 0.446 4.789 4.340 0.004 0.000 0.232 69 Q C 0.903 176.876 176.000 -0.045 0.000 1.110 69 Q CA 1.049 56.837 55.803 -0.025 0.000 1.026 69 Q CB 0.319 29.046 28.738 -0.018 0.000 1.311 69 Q HN 0.149 nan 8.270 nan 0.000 0.583 70 T N -0.485 114.041 114.554 -0.047 0.000 3.231 70 T HA 0.098 4.450 4.350 0.004 0.000 0.292 70 T C -0.021 174.605 174.700 -0.123 0.000 1.001 70 T CA -0.190 61.859 62.100 -0.085 0.000 0.920 70 T CB -0.311 68.523 68.868 -0.056 0.000 1.140 70 T HN 0.675 nan 8.240 nan 0.000 0.525 71 N N -0.250 118.402 118.700 -0.079 0.000 2.376 71 N HA 0.252 4.995 4.740 0.004 0.000 0.249 71 N C -0.118 175.373 175.510 -0.032 0.000 1.140 71 N CA -0.476 52.574 53.050 -0.001 0.000 0.870 71 N CB -0.019 38.521 38.487 0.088 0.000 1.124 71 N HN 0.095 nan 8.380 nan 0.000 0.505 72 c N 0.527 118.954 118.600 -0.289 0.000 2.366 72 c HA 0.494 5.067 4.570 0.004 0.000 0.345 72 c C -0.788 172.944 174.090 -0.596 0.000 1.209 72 c CA -0.379 55.815 56.329 -0.225 0.000 2.050 72 c CB -0.295 42.136 42.510 -0.132 0.000 2.359 72 c HN 0.434 nan 8.230 nan 0.000 0.527 73 Y N 1.027 121.291 120.300 -0.059 0.000 2.457 73 Y HA 0.453 5.005 4.550 0.004 0.000 0.343 73 Y C 0.015 175.875 175.900 -0.067 0.000 0.994 73 Y CA -0.426 57.630 58.100 -0.072 0.000 1.031 73 Y CB 1.173 39.573 38.460 -0.100 0.000 1.246 73 Y HN 0.587 nan 8.280 nan 0.000 0.449 74 Q N 2.257 122.075 119.800 0.029 0.000 2.256 74 Q HA 0.471 4.814 4.340 0.004 0.000 0.257 74 Q C -0.424 175.582 176.000 0.010 0.000 0.936 74 Q CA -0.782 55.040 55.803 0.032 0.000 0.903 74 Q CB 1.539 30.291 28.738 0.024 0.000 1.263 74 Q HN 0.835 nan 8.270 nan 0.000 0.440 75 S N 2.725 118.456 115.700 0.051 0.000 2.579 75 S HA 0.062 4.535 4.470 0.004 0.000 0.275 75 S C 0.487 175.164 174.600 0.129 0.000 1.345 75 S CA -0.290 57.906 58.200 -0.007 0.000 1.031 75 S CB 0.349 63.557 63.200 0.013 0.000 0.892 75 S HN 0.649 nan 8.310 nan 0.000 0.529 76 Y N 1.603 121.988 120.300 0.142 0.000 2.314 76 Y HA 0.149 4.702 4.550 0.004 0.000 0.293 76 Y C 1.889 177.893 175.900 0.174 0.000 1.129 76 Y CA 0.700 58.890 58.100 0.150 0.000 1.201 76 Y CB -0.721 37.789 38.460 0.083 0.000 0.999 76 Y HN 0.822 nan 8.280 nan 0.000 0.541 77 S N -0.482 115.340 115.700 0.203 0.000 2.664 77 S HA 0.468 4.941 4.470 0.004 0.000 0.304 77 S C 0.056 174.469 174.600 -0.311 0.000 1.099 77 S CA -0.459 57.733 58.200 -0.013 0.000 1.003 77 S CB 1.099 64.317 63.200 0.030 0.000 1.092 77 S HN 0.248 nan 8.310 nan 0.000 0.525 78 T N 1.194 115.487 114.554 -0.434 0.000 2.899 78 T HA 0.592 4.944 4.350 0.004 0.000 0.295 78 T C 0.007 174.601 174.700 -0.178 0.000 1.033 78 T CA -0.547 61.282 62.100 -0.453 0.000 1.084 78 T CB 0.182 68.874 68.868 -0.294 0.000 0.979 78 T HN 0.674 nan 8.240 nan 0.000 0.532 79 M N 1.384 120.917 119.600 -0.111 0.000 2.619 79 M HA 0.395 4.877 4.480 0.004 0.000 0.297 79 M C 0.086 176.391 176.300 0.007 0.000 1.229 79 M CA -0.956 54.325 55.300 -0.031 0.000 0.860 79 M CB 2.603 35.198 32.600 -0.009 0.000 1.741 79 M HN 0.712 nan 8.290 nan 0.000 0.462 80 S N 2.272 117.999 115.700 0.046 0.000 2.465 80 S HA 0.539 5.012 4.470 0.004 0.000 0.280 80 S C -0.793 173.920 174.600 0.187 0.000 1.232 80 S CA -0.515 57.741 58.200 0.094 0.000 1.066 80 S CB -0.545 62.710 63.200 0.092 0.000 0.929 80 S HN 0.474 nan 8.310 nan 0.000 0.494 81 I N 2.037 122.705 120.570 0.164 0.000 2.969 81 I HA 0.691 4.864 4.170 0.004 0.000 0.307 81 I C -0.742 175.477 176.117 0.170 0.000 1.149 81 I CA -0.545 60.846 61.300 0.151 0.000 1.008 81 I CB 2.403 40.437 38.000 0.056 0.000 1.232 81 I HN 0.307 nan 8.210 nan 0.000 0.435 82 T N 2.380 117.045 114.554 0.185 0.000 2.809 82 T HA 0.357 4.710 4.350 0.004 0.000 0.284 82 T C -1.157 173.655 174.700 0.187 0.000 0.992 82 T CA -0.152 62.059 62.100 0.185 0.000 0.957 82 T CB 0.872 69.841 68.868 0.168 0.000 0.942 82 T HN 0.720 nan 8.240 nan 0.000 0.439 83 D N 1.768 122.250 120.400 0.137 0.000 2.280 83 D HA 0.421 5.064 4.640 0.004 0.000 0.243 83 D C -0.665 175.730 176.300 0.158 0.000 1.129 83 D CA -0.101 53.969 54.000 0.118 0.000 0.848 83 D CB 0.462 41.312 40.800 0.084 0.000 1.107 83 D HN 0.487 nan 8.370 nan 0.000 0.471 84 c N 3.779 122.471 118.600 0.153 0.000 2.345 84 c HA 0.694 5.267 4.570 0.004 0.000 0.323 84 c C -0.114 174.114 174.090 0.230 0.000 1.276 84 c CA -0.783 55.662 56.329 0.192 0.000 1.543 84 c CB 0.411 42.990 42.510 0.115 0.000 2.211 84 c HN 0.641 nan 8.230 nan 0.000 0.493 85 R N 2.220 122.907 120.500 0.313 0.000 2.532 85 R HA 0.361 4.703 4.340 0.004 0.000 0.297 85 R C -0.507 175.944 176.300 0.251 0.000 0.984 85 R CA -0.225 56.033 56.100 0.263 0.000 0.884 85 R CB 0.874 31.260 30.300 0.144 0.000 1.182 85 R HN 0.842 nan 8.270 nan 0.000 0.442 86 E N 2.730 123.008 120.200 0.130 0.000 2.415 86 E HA 0.017 4.370 4.350 0.004 0.000 0.263 86 E C -0.358 176.163 176.600 -0.132 0.000 0.995 86 E CA 0.080 56.328 56.400 -0.254 0.000 0.915 86 E CB 0.685 30.246 29.700 -0.231 0.000 0.951 86 E HN 0.718 nan 8.360 nan 0.000 0.449 87 T N 1.181 115.634 114.554 -0.168 0.000 2.766 87 T HA 0.189 4.542 4.350 0.004 0.000 0.295 87 T C 1.368 176.028 174.700 -0.066 0.000 1.024 87 T CA -0.286 61.769 62.100 -0.075 0.000 1.018 87 T CB 1.354 70.190 68.868 -0.054 0.000 1.002 87 T HN 0.519 nan 8.240 nan 0.000 0.532 88 G N 0.633 109.413 108.800 -0.034 0.000 2.440 88 G HA2 -0.219 3.744 3.960 0.004 0.000 0.218 88 G HA3 -0.219 3.744 3.960 0.004 0.000 0.218 88 G C 1.702 176.586 174.900 -0.027 0.000 1.154 88 G CA 0.949 46.035 45.100 -0.023 0.000 0.767 88 G HN 0.926 nan 8.290 nan 0.000 0.552 89 S N -0.090 115.592 115.700 -0.030 0.000 2.496 89 S HA 0.157 4.630 4.470 0.004 0.000 0.224 89 S C 1.404 175.980 174.600 -0.040 0.000 0.996 89 S CA 0.510 58.694 58.200 -0.028 0.000 0.927 89 S CB -0.085 63.102 63.200 -0.022 0.000 0.774 89 S HN 0.368 nan 8.310 nan 0.000 0.524 90 S N 2.140 117.798 115.700 -0.070 0.000 2.546 90 S HA 0.207 4.680 4.470 0.004 0.000 0.290 90 S C -0.415 174.157 174.600 -0.046 0.000 1.262 90 S CA -0.340 57.803 58.200 -0.096 0.000 1.083 90 S CB 0.079 63.158 63.200 -0.202 0.000 0.859 90 S HN 0.418 nan 8.310 nan 0.000 0.495 91 K N 5.033 125.423 120.400 -0.016 0.000 2.507 91 K HA 0.308 4.631 4.320 0.004 0.000 0.252 91 K C -1.214 175.425 176.600 0.065 0.000 0.943 91 K CA -0.803 55.503 56.287 0.031 0.000 0.808 91 K CB 0.720 33.231 32.500 0.018 0.000 1.142 91 K HN 0.673 nan 8.250 nan 0.000 0.426 92 Y N 6.039 126.326 120.300 -0.023 0.000 2.597 92 Y HA 0.186 4.736 4.550 0.000 0.000 0.336 92 Y C -1.325 174.573 175.900 -0.003 0.000 1.216 92 Y CA -0.943 57.153 58.100 -0.007 0.000 1.463 92 Y CB 0.912 39.371 38.460 -0.000 0.000 1.303 92 Y HN 0.641 nan 8.280 nan 0.000 0.576 93 P HA 0.033 nan 4.420 nan 0.000 0.253 93 P C -1.164 175.975 177.300 -0.269 0.000 1.260 93 P CA 0.364 63.006 63.100 -0.763 0.000 0.800 93 P CB -0.088 31.162 31.700 -0.749 0.000 1.162 94 N N 0.280 118.897 118.700 -0.138 0.000 3.034 94 N HA 0.158 4.900 4.740 0.004 0.000 0.265 94 N C -0.462 175.024 175.510 -0.041 0.000 1.166 94 N CA -0.367 52.642 53.050 -0.068 0.000 1.081 94 N CB -0.187 38.269 38.487 -0.051 0.000 1.378 94 N HN 0.063 nan 8.380 nan 0.000 0.520 95 c N 1.996 120.588 118.600 -0.014 0.000 2.566 95 c HA 0.569 5.141 4.570 0.004 0.000 0.393 95 c C 0.988 175.021 174.090 -0.095 0.000 1.309 95 c CA -0.642 55.668 56.329 -0.032 0.000 1.801 95 c CB -1.484 41.118 42.510 0.153 0.000 2.493 95 c HN 0.635 nan 8.230 nan 0.000 0.575 96 A N 4.016 126.665 122.820 -0.285 0.000 2.350 96 A HA 0.850 5.173 4.320 0.004 0.000 0.324 96 A C -1.370 175.948 177.584 -0.444 0.000 1.118 96 A CA -0.330 51.589 52.037 -0.196 0.000 0.783 96 A CB 0.710 19.649 19.000 -0.102 0.000 1.236 96 A HN 0.799 nan 8.150 nan 0.000 0.457 97 Y N 0.494 120.824 120.300 0.049 0.000 2.477 97 Y HA 0.450 5.002 4.550 0.004 0.000 0.347 97 Y C 0.239 176.180 175.900 0.068 0.000 0.981 97 Y CA -0.597 57.542 58.100 0.065 0.000 1.033 97 Y CB 2.267 40.778 38.460 0.086 0.000 1.245 97 Y HN 0.676 nan 8.280 nan 0.000 0.455 98 K N 1.800 122.327 120.400 0.212 0.000 2.258 98 K HA 0.313 4.635 4.320 0.004 0.000 0.284 98 K C -0.413 176.295 176.600 0.181 0.000 1.051 98 K CA -0.219 56.158 56.287 0.149 0.000 0.923 98 K CB 0.818 33.379 32.500 0.102 0.000 1.046 98 K HN 0.770 nan 8.250 nan 0.000 0.474 99 T N 1.716 116.363 114.554 0.155 0.000 2.771 99 T HA 0.324 4.676 4.350 0.004 0.000 0.281 99 T C -0.762 174.002 174.700 0.106 0.000 0.982 99 T CA -0.407 61.789 62.100 0.160 0.000 0.978 99 T CB 1.024 70.009 68.868 0.195 0.000 0.930 99 T HN 0.457 nan 8.240 nan 0.000 0.447 100 T N 4.883 119.497 114.554 0.100 0.000 2.847 100 T HA 0.415 4.768 4.350 0.004 0.000 0.291 100 T C -0.679 174.051 174.700 0.051 0.000 0.998 100 T CA -0.633 61.505 62.100 0.065 0.000 0.967 100 T CB 1.541 70.446 68.868 0.063 0.000 0.954 100 T HN 0.696 nan 8.240 nan 0.000 0.441 101 Q N 2.311 122.121 119.800 0.018 0.000 2.241 101 Q HA 0.776 5.119 4.340 0.004 0.000 0.254 101 Q C -0.928 175.075 176.000 0.004 0.000 0.917 101 Q CA -0.319 55.479 55.803 -0.008 0.000 0.919 101 Q CB 1.110 29.809 28.738 -0.064 0.000 1.237 101 Q HN 0.938 nan 8.270 nan 0.000 0.434 102 A N 3.713 126.542 122.820 0.015 0.000 2.540 102 A HA 0.599 4.922 4.320 0.004 0.000 0.291 102 A C -1.650 175.945 177.584 0.019 0.000 1.083 102 A CA -0.953 51.094 52.037 0.016 0.000 0.650 102 A CB 1.212 20.227 19.000 0.026 0.000 1.292 102 A HN 0.753 nan 8.150 nan 0.000 0.435 103 N N 0.984 119.690 118.700 0.011 0.000 2.392 103 N HA 0.622 5.364 4.740 0.004 0.000 0.283 103 N C -1.057 174.451 175.510 -0.004 0.000 1.003 103 N CA -0.166 52.882 53.050 -0.003 0.000 0.892 103 N CB 1.696 40.175 38.487 -0.014 0.000 1.193 103 N HN 0.588 nan 8.380 nan 0.000 0.487 104 K N 0.635 121.021 120.400 -0.023 0.000 2.615 104 K HA 0.299 4.622 4.320 0.004 0.000 0.291 104 K C -1.397 175.168 176.600 -0.059 0.000 1.017 104 K CA -0.771 55.520 56.287 0.006 0.000 0.882 104 K CB 1.281 33.817 32.500 0.060 0.000 1.522 104 K HN 0.445 nan 8.250 nan 0.000 0.412 105 H N 0.594 119.681 119.070 0.027 0.000 2.551 105 H HA 0.411 4.969 4.556 0.004 0.000 0.358 105 H C -0.117 175.221 175.328 0.017 0.000 1.151 105 H CA -0.243 55.821 56.048 0.027 0.000 1.374 105 H CB 0.512 30.293 29.762 0.030 0.000 1.473 105 H HN 0.378 nan 8.280 nan 0.000 0.574 106 I N -0.442 120.201 120.570 0.122 0.000 2.846 106 I HA 0.590 4.763 4.170 0.004 0.000 0.307 106 I C -0.892 175.263 176.117 0.064 0.000 1.053 106 I CA -1.038 60.303 61.300 0.069 0.000 1.050 106 I CB 2.005 40.030 38.000 0.043 0.000 1.239 106 I HN 0.333 nan 8.210 nan 0.000 0.439 107 I N 4.340 124.933 120.570 0.039 0.000 2.545 107 I HA 0.646 4.818 4.170 0.004 0.000 0.292 107 I C -0.635 175.499 176.117 0.027 0.000 1.040 107 I CA -0.884 60.433 61.300 0.028 0.000 1.068 107 I CB 2.203 40.208 38.000 0.007 0.000 1.251 107 I HN 0.591 nan 8.210 nan 0.000 0.424 108 V N 2.172 122.107 119.914 0.035 0.000 3.049 108 V HA 0.944 5.067 4.120 0.004 0.000 0.309 108 V C -0.429 175.679 176.094 0.024 0.000 1.148 108 V CA -0.837 61.474 62.300 0.019 0.000 0.990 108 V CB 1.641 33.445 31.823 -0.031 0.000 1.039 108 V HN 0.784 nan 8.190 nan 0.000 0.430 109 A N 1.417 124.233 122.820 -0.007 0.000 2.310 109 A HA 0.795 5.117 4.320 0.004 0.000 0.299 109 A C -0.094 177.478 177.584 -0.020 0.000 1.147 109 A CA -0.303 51.746 52.037 0.021 0.000 0.818 109 A CB 0.632 19.637 19.000 0.009 0.000 1.096 109 A HN 1.237 nan 8.150 nan 0.000 0.495 110 c N 1.193 119.827 118.600 0.055 0.000 2.456 110 c HA 0.761 5.333 4.570 0.004 0.000 0.325 110 c C 0.181 174.260 174.090 -0.018 0.000 1.217 110 c CA -0.439 55.862 56.329 -0.047 0.000 1.687 110 c CB 0.846 43.279 42.510 -0.128 0.000 2.270 110 c HN 0.968 nan 8.230 nan 0.000 0.499 111 E N -0.102 120.062 120.200 -0.061 0.000 2.369 111 E HA 0.523 4.876 4.350 0.004 0.000 0.270 111 E C -0.267 176.299 176.600 -0.057 0.000 0.909 111 E CA -0.537 55.839 56.400 -0.039 0.000 0.775 111 E CB 1.833 31.516 29.700 -0.029 0.000 1.270 111 E HN 0.855 nan 8.360 nan 0.000 0.445 112 G N 1.386 110.163 108.800 -0.039 0.000 2.354 112 G HA2 0.331 4.294 3.960 0.004 0.000 0.266 112 G HA3 0.331 4.294 3.960 0.004 0.000 0.266 112 G C -0.263 174.615 174.900 -0.037 0.000 1.242 112 G CA 0.478 45.554 45.100 -0.040 0.000 0.923 112 G HN 0.491 nan 8.290 nan 0.000 0.476 113 N N 0.000 118.674 118.700 -0.043 0.000 1.763 113 N HA 0.000 4.742 4.740 0.004 0.000 0.220 113 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 113 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667