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 4srn_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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.007 0.000 1.064 2 E N 1.949 122.157 120.200 0.013 0.000 2.165 2 E HA 0.224 4.575 4.350 0.003 0.000 0.266 2 E C -0.758 175.855 176.600 0.022 0.000 0.889 2 E CA -0.609 55.802 56.400 0.018 0.000 0.756 2 E CB 1.458 31.169 29.700 0.017 0.000 1.131 2 E HN 0.594 nan 8.360 nan 0.000 0.411 3 T N 0.641 115.210 114.554 0.025 0.000 2.860 3 T HA 0.272 4.623 4.350 0.003 0.000 0.299 3 T C 1.274 175.999 174.700 0.041 0.000 1.045 3 T CA -0.016 62.100 62.100 0.027 0.000 1.071 3 T CB 1.591 70.473 68.868 0.023 0.000 0.985 3 T HN 0.458 nan 8.240 nan 0.000 0.537 4 A N 2.006 124.850 122.820 0.040 0.000 1.877 4 A HA 0.155 4.477 4.320 0.003 0.000 0.216 4 A C 2.699 180.334 177.584 0.085 0.000 1.186 4 A CA 1.906 53.978 52.037 0.058 0.000 0.620 4 A CB -1.589 17.436 19.000 0.041 0.000 0.822 4 A HN 1.293 nan 8.150 nan 0.000 0.443 5 A N -0.149 122.706 122.820 0.058 0.000 1.883 5 A HA 0.092 4.414 4.320 0.003 0.000 0.217 5 A C 2.516 180.170 177.584 0.117 0.000 1.186 5 A CA 2.408 54.484 52.037 0.066 0.000 0.624 5 A CB -1.089 17.923 19.000 0.020 0.000 0.822 5 A HN 1.151 nan 8.150 nan 0.000 0.444 6 A N -0.716 122.156 122.820 0.087 0.000 1.969 6 A HA -0.115 4.207 4.320 0.003 0.000 0.218 6 A C 2.127 179.763 177.584 0.086 0.000 1.169 6 A CA 1.825 53.911 52.037 0.080 0.000 0.635 6 A CB -0.393 18.636 19.000 0.048 0.000 0.810 6 A HN 0.550 nan 8.150 nan 0.000 0.445 7 K N -1.316 119.138 120.400 0.090 0.000 2.057 7 K HA -0.148 4.173 4.320 0.003 0.000 0.206 7 K C 1.809 178.462 176.600 0.089 0.000 1.050 7 K CA 1.563 57.890 56.287 0.066 0.000 0.935 7 K CB -0.328 32.207 32.500 0.059 0.000 0.715 7 K HN 0.413 nan 8.250 nan 0.000 0.439 8 F N 2.478 122.452 119.950 0.041 0.000 2.134 8 F HA -0.174 4.355 4.527 0.003 0.000 0.299 8 F C 1.784 177.637 175.800 0.089 0.000 1.097 8 F CA 1.778 59.850 58.000 0.121 0.000 1.264 8 F CB -0.036 39.037 39.000 0.122 0.000 1.001 8 F HN 0.138 nan 8.300 nan 0.000 0.479 9 E N -0.084 120.277 120.200 0.267 0.000 2.051 9 E HA -0.262 4.090 4.350 0.003 0.000 0.192 9 E C 2.339 178.943 176.600 0.007 0.000 0.991 9 E CA 1.315 57.807 56.400 0.153 0.000 0.799 9 E CB -0.340 29.452 29.700 0.153 0.000 0.748 9 E HN 0.398 nan 8.360 nan 0.000 0.449 10 R N 0.949 121.439 120.500 -0.017 0.000 2.075 10 R HA -0.162 4.180 4.340 0.003 0.000 0.232 10 R C 2.171 178.401 176.300 -0.117 0.000 1.126 10 R CA 1.556 57.631 56.100 -0.043 0.000 0.963 10 R CB 0.077 30.358 30.300 -0.032 0.000 0.858 10 R HN 0.215 nan 8.270 nan 0.000 0.435 11 Q N -1.427 118.180 119.800 -0.322 0.000 2.187 11 Q HA -0.080 4.261 4.340 0.003 0.000 0.199 11 Q C 1.002 176.403 176.000 -0.999 0.000 0.957 11 Q CA 0.893 56.298 55.803 -0.663 0.000 0.857 11 Q CB 0.361 28.536 28.738 -0.937 0.000 0.929 11 Q HN 0.593 nan 8.270 nan 0.000 0.453 12 H N -1.869 116.929 119.070 -0.454 0.000 3.170 12 H HA 0.250 4.808 4.556 0.003 0.000 0.264 12 H C 0.076 175.301 175.328 -0.172 0.000 1.113 12 H CA -0.040 55.715 56.048 -0.489 0.000 1.194 12 H CB 0.824 30.042 29.762 -0.907 0.000 1.553 12 H HN 0.105 nan 8.280 nan 0.000 0.538 13 M N 1.543 121.161 119.600 0.030 0.000 2.157 13 M HA 0.197 4.678 4.480 0.003 0.000 0.354 13 M C -0.383 175.983 176.300 0.110 0.000 1.170 13 M CA -0.166 55.185 55.300 0.085 0.000 1.060 13 M CB 1.347 34.002 32.600 0.092 0.000 1.615 13 M HN -0.028 nan 8.290 nan 0.000 0.460 14 D N 1.176 121.618 120.400 0.069 0.000 2.517 14 D HA 0.297 4.939 4.640 0.003 0.000 0.263 14 D C -0.022 176.338 176.300 0.100 0.000 1.233 14 D CA 0.003 54.035 54.000 0.053 0.000 0.849 14 D CB 0.729 41.548 40.800 0.032 0.000 1.261 14 D HN 0.423 nan 8.370 nan 0.000 0.516 15 S N -0.414 115.337 115.700 0.085 0.000 2.562 15 S HA -0.068 4.404 4.470 0.003 0.000 0.221 15 S C 1.765 176.417 174.600 0.086 0.000 0.975 15 S CA 0.509 58.764 58.200 0.090 0.000 0.918 15 S CB 0.135 63.375 63.200 0.067 0.000 0.772 15 S HN 0.507 nan 8.310 nan 0.000 0.531 16 S N 1.453 117.203 115.700 0.084 0.000 2.603 16 S HA 0.063 4.534 4.470 0.003 0.000 0.220 16 S C 0.690 175.331 174.600 0.068 0.000 0.967 16 S CA 0.033 58.270 58.200 0.062 0.000 0.920 16 S CB -0.360 62.864 63.200 0.040 0.000 0.773 16 S HN 0.476 nan 8.310 nan 0.000 0.529 17 T N -1.467 113.151 114.554 0.107 0.000 2.909 17 T HA 0.568 4.920 4.350 0.003 0.000 0.299 17 T C 0.670 175.371 174.700 0.002 0.000 1.073 17 T CA -0.107 62.019 62.100 0.042 0.000 0.999 17 T CB 1.671 70.553 68.868 0.023 0.000 1.098 17 T HN 0.120 nan 8.240 nan 0.000 0.477 18 S N 0.851 116.495 115.700 -0.093 0.000 2.446 18 S HA 0.563 5.035 4.470 0.003 0.000 0.225 18 S C 0.870 175.283 174.600 -0.313 0.000 1.016 18 S CA 0.207 58.344 58.200 -0.104 0.000 0.943 18 S CB -0.308 62.853 63.200 -0.065 0.000 0.786 18 S HN 1.616 nan 8.310 nan 0.000 0.508 19 A N 0.130 122.629 122.820 -0.535 0.000 2.566 19 A HA 0.763 5.085 4.320 0.003 0.000 0.290 19 A C -0.627 176.505 177.584 -0.755 0.000 1.071 19 A CA -0.548 51.016 52.037 -0.787 0.000 0.658 19 A CB 0.128 18.904 19.000 -0.373 0.000 1.285 19 A HN 1.020 nan 8.150 nan 0.000 0.427 20 A N 0.466 122.834 122.820 -0.755 0.000 2.511 20 A HA 0.485 4.806 4.320 0.003 0.000 0.242 20 A C 1.233 178.626 177.584 -0.319 0.000 1.069 20 A CA 0.585 52.200 52.037 -0.704 0.000 0.763 20 A CB -0.275 18.398 19.000 -0.545 0.000 1.001 20 A HN 1.925 nan 8.150 nan 0.000 0.498 21 S N 0.989 116.574 115.700 -0.191 0.000 2.456 21 S HA 0.250 4.721 4.470 0.003 0.000 0.224 21 S C 0.817 175.400 174.600 -0.029 0.000 1.035 21 S CA 0.528 58.681 58.200 -0.078 0.000 0.940 21 S CB -0.373 62.813 63.200 -0.022 0.000 0.799 21 S HN 1.743 nan 8.310 nan 0.000 0.508 22 S N 0.674 116.382 115.700 0.014 0.000 2.688 22 S HA 0.487 4.958 4.470 0.003 0.000 0.275 22 S C 0.600 175.240 174.600 0.066 0.000 1.175 22 S CA -0.049 58.170 58.200 0.032 0.000 0.818 22 S CB 0.921 64.145 63.200 0.039 0.000 1.157 22 S HN 0.271 nan 8.310 nan 0.000 0.482 23 S N 0.345 116.081 115.700 0.059 0.000 2.474 23 S HA -0.024 4.448 4.470 0.003 0.000 0.235 23 S C 1.077 175.737 174.600 0.101 0.000 0.997 23 S CA 0.841 59.087 58.200 0.076 0.000 0.949 23 S CB -0.814 62.419 63.200 0.055 0.000 0.766 23 S HN 0.703 nan 8.310 nan 0.000 0.517 24 N N -0.035 118.721 118.700 0.093 0.000 2.336 24 N HA 0.063 4.805 4.740 0.003 0.000 0.189 24 N C 1.018 176.584 175.510 0.092 0.000 1.113 24 N CA 0.015 53.114 53.050 0.082 0.000 0.858 24 N CB -0.058 38.457 38.487 0.047 0.000 0.970 24 N HN 0.560 nan 8.380 nan 0.000 0.471 25 Y N 1.198 121.496 120.300 -0.003 0.000 2.081 25 Y HA -0.316 4.236 4.550 0.004 0.000 0.280 25 Y C 2.495 178.366 175.900 -0.049 0.000 1.163 25 Y CA 1.753 59.834 58.100 -0.032 0.000 1.135 25 Y CB -0.578 37.869 38.460 -0.021 0.000 0.970 25 Y HN 0.076 nan 8.280 nan 0.000 0.498 26 c N 0.797 119.475 118.600 0.130 0.000 2.425 26 c HA -0.192 4.380 4.570 0.003 0.000 0.277 26 c C 2.481 176.498 174.090 -0.120 0.000 1.280 26 c CA 1.611 57.946 56.329 0.009 0.000 1.744 26 c CB -1.744 40.868 42.510 0.170 0.000 1.989 26 c HN 0.675 nan 8.230 nan 0.000 0.491 27 N N 0.063 118.765 118.700 0.005 0.000 2.106 27 N HA -0.164 4.578 4.740 0.003 0.000 0.188 27 N C 1.896 177.368 175.510 -0.063 0.000 1.029 27 N CA 1.118 54.200 53.050 0.053 0.000 0.848 27 N CB -0.146 38.397 38.487 0.094 0.000 1.007 27 N HN 0.663 nan 8.380 nan 0.000 0.423 28 Q N 0.016 119.735 119.800 -0.136 0.000 2.049 28 Q HA -0.025 4.317 4.340 0.003 0.000 0.198 28 Q C 1.920 177.756 176.000 -0.273 0.000 0.971 28 Q CA 0.955 56.651 55.803 -0.178 0.000 0.833 28 Q CB -0.001 28.631 28.738 -0.177 0.000 0.896 28 Q HN 0.374 nan 8.270 nan 0.000 0.434 29 M N -0.013 119.301 119.600 -0.477 0.000 2.132 29 M HA -0.065 4.416 4.480 0.003 0.000 0.263 29 M C 2.128 178.245 176.300 -0.304 0.000 1.065 29 M CA 1.209 56.145 55.300 -0.607 0.000 1.122 29 M CB -0.622 31.186 32.600 -1.320 0.000 1.365 29 M HN 0.296 nan 8.290 nan 0.000 0.411 30 M N 0.209 119.677 119.600 -0.220 0.000 2.149 30 M HA -0.188 4.294 4.480 0.003 0.000 0.261 30 M C 2.070 178.322 176.300 -0.079 0.000 1.064 30 M CA 1.534 56.743 55.300 -0.152 0.000 1.102 30 M CB -1.310 30.991 32.600 -0.499 0.000 1.369 30 M HN 0.120 nan 8.290 nan 0.000 0.408 31 K N 1.101 121.450 120.400 -0.085 0.000 2.007 31 K HA -0.040 4.281 4.320 0.003 0.000 0.206 31 K C 1.955 178.524 176.600 -0.051 0.000 1.047 31 K CA 2.268 58.529 56.287 -0.043 0.000 0.937 31 K CB -0.820 31.654 32.500 -0.043 0.000 0.718 31 K HN 0.371 nan 8.250 nan 0.000 0.438 32 S N -0.005 115.642 115.700 -0.089 0.000 2.481 32 S HA 0.017 4.489 4.470 0.003 0.000 0.231 32 S C 1.520 176.082 174.600 -0.063 0.000 0.996 32 S CA 0.261 58.412 58.200 -0.082 0.000 0.942 32 S CB -0.117 63.018 63.200 -0.109 0.000 0.768 32 S HN 0.149 nan 8.310 nan 0.000 0.520 33 R N 1.590 122.059 120.500 -0.053 0.000 2.317 33 R HA 0.255 4.597 4.340 0.003 0.000 0.208 33 R C -0.120 176.173 176.300 -0.012 0.000 0.914 33 R CA -0.029 56.061 56.100 -0.016 0.000 1.060 33 R CB -0.982 29.352 30.300 0.058 0.000 1.015 33 R HN 0.449 nan 8.270 nan 0.000 0.498 34 N N 0.613 119.306 118.700 -0.011 0.000 2.754 34 N HA -0.183 4.558 4.740 0.003 0.000 0.248 34 N C 0.294 175.811 175.510 0.012 0.000 1.093 34 N CA 0.541 53.594 53.050 0.004 0.000 0.699 34 N CB -1.593 36.896 38.487 0.003 0.000 1.016 34 N HN 0.282 nan 8.380 nan 0.000 0.552 35 L N -0.403 120.826 121.223 0.010 0.000 2.592 35 L HA 0.089 4.430 4.340 0.003 0.000 0.227 35 L C 1.781 178.702 176.870 0.083 0.000 1.127 35 L CA 1.256 56.106 54.840 0.015 0.000 0.884 35 L CB 0.118 42.154 42.059 -0.037 0.000 1.065 35 L HN 0.328 nan 8.230 nan 0.000 0.457 36 T N -5.739 108.881 114.554 0.111 0.000 3.200 36 T HA 0.145 4.496 4.350 0.003 0.000 0.284 36 T C 1.274 176.111 174.700 0.228 0.000 1.009 36 T CA -0.376 61.836 62.100 0.187 0.000 0.907 36 T CB 0.528 69.493 68.868 0.162 0.000 1.120 36 T HN -0.149 nan 8.240 nan 0.000 0.534 37 K N 2.188 122.692 120.400 0.173 0.000 1.965 37 K HA -0.016 4.306 4.320 0.003 0.000 0.214 37 K C 1.870 178.611 176.600 0.234 0.000 1.046 37 K CA 1.950 58.337 56.287 0.167 0.000 0.944 37 K CB -0.637 31.913 32.500 0.084 0.000 0.726 37 K HN 0.295 nan 8.250 nan 0.000 0.441 38 D N -0.702 119.765 120.400 0.111 0.000 2.110 38 D HA -0.016 4.625 4.640 0.003 0.000 0.202 38 D C 0.570 176.687 176.300 -0.305 0.000 0.975 38 D CA 0.954 54.928 54.000 -0.042 0.000 0.839 38 D CB 0.355 41.120 40.800 -0.058 0.000 0.996 38 D HN 0.255 nan 8.370 nan 0.000 0.464 39 R N -1.585 118.859 120.500 -0.093 0.000 3.176 39 R HA 0.571 4.913 4.340 0.003 0.000 0.247 39 R C -1.024 175.471 176.300 0.325 0.000 1.382 39 R CA -0.759 55.296 56.100 -0.074 0.000 1.040 39 R CB 0.377 30.616 30.300 -0.102 0.000 1.426 39 R HN -0.051 nan 8.270 nan 0.000 0.485 40 c N 1.551 120.318 118.600 0.280 0.000 2.251 40 c HA 0.387 4.959 4.570 0.003 0.000 0.323 40 c C 0.240 174.450 174.090 0.201 0.000 1.241 40 c CA -0.558 55.924 56.329 0.255 0.000 1.601 40 c CB 0.208 42.810 42.510 0.152 0.000 2.251 40 c HN 0.604 nan 8.230 nan 0.000 0.488 41 K N 4.833 125.382 120.400 0.249 0.000 2.379 41 K HA 0.155 4.477 4.320 0.003 0.000 0.284 41 K C -1.415 175.347 176.600 0.270 0.000 1.044 41 K CA -0.915 55.477 56.287 0.175 0.000 0.974 41 K CB 1.036 33.593 32.500 0.096 0.000 0.962 41 K HN 0.353 nan 8.250 nan 0.000 0.474 42 P HA -0.088 nan 4.420 nan 0.000 0.215 42 P C -0.285 177.139 177.300 0.207 0.000 1.157 42 P CA 0.593 63.782 63.100 0.149 0.000 0.859 42 P CB 0.285 32.028 31.700 0.072 0.000 0.786 43 V N -0.338 119.664 119.914 0.147 0.000 2.760 43 V HA 0.543 4.665 4.120 0.003 0.000 0.309 43 V C -0.756 175.357 176.094 0.032 0.000 1.077 43 V CA -0.556 61.809 62.300 0.109 0.000 0.910 43 V CB 1.818 33.683 31.823 0.071 0.000 1.008 43 V HN -0.003 nan 8.190 nan 0.000 0.424 44 N N 1.261 119.947 118.700 -0.023 0.000 2.371 44 N HA 0.577 5.319 4.740 0.003 0.000 0.280 44 N C -1.142 174.246 175.510 -0.204 0.000 1.084 44 N CA -0.258 52.692 53.050 -0.165 0.000 0.892 44 N CB 2.452 40.728 38.487 -0.352 0.000 1.653 44 N HN 0.638 nan 8.380 nan 0.000 0.480 45 T N 2.283 116.724 114.554 -0.189 0.000 2.855 45 T HA 0.551 4.903 4.350 0.003 0.000 0.281 45 T C -0.969 173.558 174.700 -0.288 0.000 1.007 45 T CA -0.155 61.858 62.100 -0.144 0.000 1.009 45 T CB 0.341 69.161 68.868 -0.080 0.000 0.983 45 T HN 0.237 nan 8.240 nan 0.000 0.455 46 F N 1.736 121.693 119.950 0.012 0.000 2.458 46 F HA 0.589 5.117 4.527 0.002 0.000 0.336 46 F C 0.132 175.784 175.800 -0.247 0.000 1.114 46 F CA -1.058 56.887 58.000 -0.091 0.000 0.987 46 F CB 1.634 40.628 39.000 -0.009 0.000 1.130 46 F HN 0.248 nan 8.300 nan 0.000 0.458 47 V N 4.489 124.356 119.914 -0.079 0.000 2.417 47 V HA 0.423 4.545 4.120 0.003 0.000 0.291 47 V C -0.466 175.505 176.094 -0.206 0.000 1.024 47 V CA -0.463 61.761 62.300 -0.126 0.000 0.861 47 V CB 1.044 32.865 31.823 -0.003 0.000 0.985 47 V HN 0.762 nan 8.190 nan 0.000 0.436 48 H N 5.859 124.977 119.070 0.081 0.000 2.498 48 H HA 0.538 5.096 4.556 0.003 0.000 0.239 48 H C -0.557 174.794 175.328 0.038 0.000 1.586 48 H CA -0.317 55.761 56.048 0.050 0.000 1.164 48 H CB 0.190 29.954 29.762 0.003 0.000 1.597 48 H HN 0.679 nan 8.280 nan 0.000 0.516 49 E N 0.937 121.203 120.200 0.110 0.000 2.393 49 E HA 0.199 4.551 4.350 0.003 0.000 0.273 49 E C -0.023 176.621 176.600 0.075 0.000 0.918 49 E CA -0.756 55.694 56.400 0.083 0.000 0.773 49 E CB 2.108 31.850 29.700 0.069 0.000 1.275 49 E HN 0.362 nan 8.360 nan 0.000 0.451 50 S N 0.394 116.131 115.700 0.062 0.000 2.579 50 S HA 0.031 4.502 4.470 0.003 0.000 0.275 50 S C 1.222 175.859 174.600 0.062 0.000 1.345 50 S CA -0.534 57.699 58.200 0.056 0.000 1.031 50 S CB 0.582 63.808 63.200 0.043 0.000 0.892 50 S HN 0.529 nan 8.310 nan 0.000 0.529 51 L N 2.712 123.973 121.223 0.063 0.000 2.013 51 L HA -0.017 4.324 4.340 0.003 0.000 0.212 51 L C 2.628 179.528 176.870 0.050 0.000 1.073 51 L CA 2.546 57.429 54.840 0.073 0.000 0.753 51 L CB -1.744 40.357 42.059 0.069 0.000 0.890 51 L HN 0.963 nan 8.230 nan 0.000 0.432 52 A N -0.884 121.956 122.820 0.034 0.000 1.908 52 A HA -0.255 4.066 4.320 0.003 0.000 0.218 52 A C 2.015 179.606 177.584 0.013 0.000 1.181 52 A CA 2.064 54.111 52.037 0.017 0.000 0.627 52 A CB -0.904 18.105 19.000 0.015 0.000 0.818 52 A HN 0.559 nan 8.150 nan 0.000 0.445 53 D N -0.659 119.756 120.400 0.024 0.000 2.144 53 D HA -0.060 4.582 4.640 0.003 0.000 0.200 53 D C 2.022 178.334 176.300 0.020 0.000 0.978 53 D CA 1.250 55.264 54.000 0.024 0.000 0.833 53 D CB -0.237 40.584 40.800 0.035 0.000 0.961 53 D HN 0.229 nan 8.370 nan 0.000 0.470 54 V N 0.599 120.537 119.914 0.040 0.000 2.379 54 V HA -0.194 3.928 4.120 0.003 0.000 0.245 54 V C 2.337 178.425 176.094 -0.010 0.000 1.044 54 V CA 1.373 63.705 62.300 0.053 0.000 1.036 54 V CB -0.442 31.464 31.823 0.139 0.000 0.664 54 V HN 0.164 nan 8.190 nan 0.000 0.453 55 Q N 0.155 119.943 119.800 -0.020 0.000 2.124 55 Q HA -0.121 4.220 4.340 0.003 0.000 0.202 55 Q C 2.341 178.279 176.000 -0.103 0.000 0.977 55 Q CA 1.607 57.363 55.803 -0.078 0.000 0.850 55 Q CB -0.437 28.266 28.738 -0.059 0.000 0.901 55 Q HN 0.652 nan 8.270 nan 0.000 0.429 56 A N 0.378 123.154 122.820 -0.073 0.000 2.131 56 A HA -0.123 4.199 4.320 0.003 0.000 0.220 56 A C 2.190 179.694 177.584 -0.133 0.000 1.158 56 A CA 0.962 52.949 52.037 -0.084 0.000 0.665 56 A CB -0.482 18.495 19.000 -0.038 0.000 0.795 56 A HN 0.218 nan 8.150 nan 0.000 0.460 57 V N -1.085 118.753 119.914 -0.127 0.000 2.490 57 V HA -0.289 3.832 4.120 0.003 0.000 0.250 57 V C 2.300 178.236 176.094 -0.262 0.000 1.061 57 V CA 1.800 64.010 62.300 -0.151 0.000 1.064 57 V CB -1.048 30.734 31.823 -0.068 0.000 0.670 57 V HN 0.712 nan 8.190 nan 0.000 0.461 58 c N 0.800 119.189 118.600 -0.351 0.000 2.443 58 c HA -0.029 4.543 4.570 0.003 0.000 0.290 58 c C 2.496 176.086 174.090 -0.833 0.000 1.476 58 c CA 1.116 57.032 56.329 -0.689 0.000 1.772 58 c CB -1.672 40.560 42.510 -0.464 0.000 1.714 58 c HN 0.733 nan 8.230 nan 0.000 0.562 59 S N -1.558 113.860 115.700 -0.469 0.000 2.650 59 S HA 0.212 4.684 4.470 0.003 0.000 0.240 59 S C 0.363 174.838 174.600 -0.208 0.000 1.007 59 S CA -0.398 57.626 58.200 -0.294 0.000 0.984 59 S CB 0.055 63.161 63.200 -0.157 0.000 0.910 59 S HN 0.705 nan 8.310 nan 0.000 0.509 60 Q N 1.110 120.732 119.800 -0.297 0.000 2.997 60 Q HA 0.419 4.761 4.340 0.003 0.000 0.195 60 Q C -0.561 175.341 176.000 -0.164 0.000 1.138 60 Q CA -0.901 54.610 55.803 -0.487 0.000 0.552 60 Q CB 0.129 28.337 28.738 -0.883 0.000 4.881 60 Q HN 0.223 nan 8.270 nan 0.000 0.330 61 K N 2.172 122.435 120.400 -0.228 0.000 2.378 61 K HA -0.001 4.321 4.320 0.003 0.000 0.288 61 K C -0.486 176.151 176.600 0.062 0.000 1.057 61 K CA 0.198 56.517 56.287 0.053 0.000 0.971 61 K CB 0.028 32.574 32.500 0.076 0.000 0.975 61 K HN 0.388 nan 8.250 nan 0.000 0.475 62 N N 4.080 122.789 118.700 0.015 0.000 2.458 62 N HA 0.222 4.963 4.740 0.003 0.000 0.270 62 N C -0.975 174.409 175.510 -0.210 0.000 1.102 62 N CA -0.379 52.496 53.050 -0.292 0.000 0.967 62 N CB 0.733 39.093 38.487 -0.212 0.000 1.078 62 N HN 0.384 nan 8.380 nan 0.000 0.471 63 V N 0.269 120.012 119.914 -0.284 0.000 3.114 63 V HA 0.808 4.930 4.120 0.003 0.000 0.308 63 V C -0.217 175.764 176.094 -0.188 0.000 1.168 63 V CA -1.186 61.008 62.300 -0.177 0.000 1.015 63 V CB 0.996 32.745 31.823 -0.123 0.000 1.050 63 V HN 0.703 nan 8.190 nan 0.000 0.433 64 A N 1.232 123.980 122.820 -0.120 0.000 2.371 64 A HA 0.633 4.955 4.320 0.003 0.000 0.257 64 A C 0.384 177.917 177.584 -0.085 0.000 1.089 64 A CA -0.111 51.867 52.037 -0.098 0.000 0.794 64 A CB 0.086 19.047 19.000 -0.065 0.000 1.029 64 A HN 1.215 nan 8.150 nan 0.000 0.488 65 c N 0.867 119.422 118.600 -0.075 0.000 2.422 65 c HA 0.289 4.861 4.570 0.003 0.000 0.364 65 c C 1.961 176.029 174.090 -0.037 0.000 1.251 65 c CA -0.424 55.873 56.329 -0.053 0.000 2.441 65 c CB 0.581 43.063 42.510 -0.047 0.000 2.393 65 c HN 1.059 nan 8.230 nan 0.000 0.606 66 K N 1.422 121.807 120.400 -0.025 0.000 2.442 66 K HA -0.117 4.205 4.320 0.003 0.000 0.198 66 K C 1.454 178.046 176.600 -0.015 0.000 1.044 66 K CA 1.254 57.530 56.287 -0.018 0.000 0.948 66 K CB -0.036 32.458 32.500 -0.010 0.000 0.762 66 K HN 0.722 nan 8.250 nan 0.000 0.472 67 N N -1.398 117.292 118.700 -0.016 0.000 2.236 67 N HA 0.044 4.786 4.740 0.003 0.000 0.196 67 N C 0.998 176.498 175.510 -0.017 0.000 1.114 67 N CA 0.862 53.904 53.050 -0.013 0.000 0.859 67 N CB 0.890 39.372 38.487 -0.009 0.000 0.982 67 N HN 0.139 nan 8.380 nan 0.000 0.493 68 G N -0.268 108.518 108.800 -0.023 0.000 2.258 68 G HA2 -0.279 3.682 3.960 0.003 0.000 0.233 68 G HA3 -0.279 3.682 3.960 0.003 0.000 0.233 68 G C -0.130 174.751 174.900 -0.031 0.000 1.006 68 G CA 0.024 45.109 45.100 -0.026 0.000 0.620 68 G HN 0.445 nan 8.290 nan 0.000 0.511 69 Q N 0.833 120.614 119.800 -0.031 0.000 2.432 69 Q HA 0.396 4.738 4.340 0.003 0.000 0.264 69 Q C 1.028 176.994 176.000 -0.058 0.000 1.035 69 Q CA 1.174 56.956 55.803 -0.035 0.000 0.908 69 Q CB 0.531 29.253 28.738 -0.027 0.000 1.280 69 Q HN 0.575 nan 8.270 nan 0.000 0.455 70 T N -1.527 112.988 114.554 -0.066 0.000 3.313 70 T HA 0.127 4.479 4.350 0.003 0.000 0.263 70 T C 0.188 174.799 174.700 -0.148 0.000 0.983 70 T CA -0.663 61.372 62.100 -0.108 0.000 0.963 70 T CB -0.312 68.502 68.868 -0.090 0.000 1.141 70 T HN 0.606 nan 8.240 nan 0.000 0.526 71 N N 0.022 118.649 118.700 -0.121 0.000 2.328 71 N HA 0.162 4.903 4.740 0.003 0.000 0.247 71 N C -0.376 175.047 175.510 -0.146 0.000 1.165 71 N CA -0.411 52.588 53.050 -0.085 0.000 0.873 71 N CB -0.489 38.011 38.487 0.022 0.000 1.125 71 N HN 0.305 nan 8.380 nan 0.000 0.513 72 c N 0.665 119.078 118.600 -0.312 0.000 2.364 72 c HA 0.592 5.164 4.570 0.003 0.000 0.356 72 c C -0.635 173.100 174.090 -0.591 0.000 1.201 72 c CA -0.250 55.931 56.329 -0.245 0.000 2.227 72 c CB -0.366 42.058 42.510 -0.144 0.000 2.387 72 c HN 0.406 nan 8.230 nan 0.000 0.546 73 Y N 0.544 120.805 120.300 -0.064 0.000 2.504 73 Y HA 0.463 5.015 4.550 0.003 0.000 0.344 73 Y C -0.103 175.750 175.900 -0.078 0.000 1.023 73 Y CA -0.487 57.563 58.100 -0.083 0.000 1.020 73 Y CB 1.272 39.666 38.460 -0.110 0.000 1.282 73 Y HN 0.611 nan 8.280 nan 0.000 0.454 74 Q N 2.079 121.902 119.800 0.039 0.000 2.293 74 Q HA 0.524 4.865 4.340 0.003 0.000 0.261 74 Q C -0.686 175.305 176.000 -0.014 0.000 0.960 74 Q CA -0.861 54.952 55.803 0.017 0.000 0.882 74 Q CB 1.304 30.034 28.738 -0.013 0.000 1.275 74 Q HN 0.789 nan 8.270 nan 0.000 0.445 75 S N 3.043 118.770 115.700 0.045 0.000 2.562 75 S HA 0.067 4.539 4.470 0.003 0.000 0.281 75 S C 0.433 175.152 174.600 0.200 0.000 1.333 75 S CA -0.386 57.834 58.200 0.033 0.000 1.052 75 S CB 0.390 63.637 63.200 0.079 0.000 0.884 75 S HN 0.659 nan 8.310 nan 0.000 0.506 76 Y N 1.955 122.354 120.300 0.165 0.000 2.200 76 Y HA 0.084 4.636 4.550 0.003 0.000 0.290 76 Y C 2.008 178.056 175.900 0.247 0.000 1.137 76 Y CA 0.780 58.974 58.100 0.158 0.000 1.163 76 Y CB -0.716 37.798 38.460 0.090 0.000 0.988 76 Y HN 0.705 nan 8.280 nan 0.000 0.518 77 S N -0.806 115.082 115.700 0.314 0.000 2.722 77 S HA 0.420 4.892 4.470 0.003 0.000 0.292 77 S C 0.007 174.512 174.600 -0.158 0.000 1.135 77 S CA -0.527 57.736 58.200 0.105 0.000 1.003 77 S CB 0.657 63.909 63.200 0.086 0.000 1.067 77 S HN 0.311 nan 8.310 nan 0.000 0.546 78 T N 0.919 115.275 114.554 -0.330 0.000 2.909 78 T HA 0.649 5.001 4.350 0.003 0.000 0.289 78 T C -0.227 174.391 174.700 -0.137 0.000 1.005 78 T CA -0.549 61.316 62.100 -0.392 0.000 1.084 78 T CB 0.376 69.036 68.868 -0.347 0.000 0.975 78 T HN 0.538 nan 8.240 nan 0.000 0.509 79 M N 1.829 121.380 119.600 -0.082 0.000 2.619 79 M HA 0.397 4.879 4.480 0.003 0.000 0.297 79 M C 0.055 176.366 176.300 0.019 0.000 1.229 79 M CA -0.954 54.340 55.300 -0.009 0.000 0.860 79 M CB 2.650 35.261 32.600 0.019 0.000 1.741 79 M HN 0.748 nan 8.290 nan 0.000 0.462 80 S N 2.902 118.637 115.700 0.058 0.000 2.481 80 S HA 0.595 5.066 4.470 0.003 0.000 0.276 80 S C -0.700 174.016 174.600 0.194 0.000 1.247 80 S CA -0.618 57.645 58.200 0.104 0.000 1.053 80 S CB -0.366 62.896 63.200 0.104 0.000 0.925 80 S HN 0.531 nan 8.310 nan 0.000 0.491 81 I N 1.921 122.595 120.570 0.173 0.000 2.934 81 I HA 0.716 4.888 4.170 0.003 0.000 0.306 81 I C -0.909 175.322 176.117 0.190 0.000 1.110 81 I CA -0.751 60.641 61.300 0.153 0.000 1.019 81 I CB 2.546 40.586 38.000 0.065 0.000 1.227 81 I HN 0.333 nan 8.210 nan 0.000 0.434 82 T N 2.212 116.884 114.554 0.197 0.000 2.847 82 T HA 0.255 4.607 4.350 0.003 0.000 0.291 82 T C -0.985 173.835 174.700 0.201 0.000 0.998 82 T CA -0.310 61.920 62.100 0.216 0.000 0.967 82 T CB 0.806 69.839 68.868 0.274 0.000 0.954 82 T HN 0.698 nan 8.240 nan 0.000 0.441 83 D N 2.471 122.957 120.400 0.143 0.000 2.277 83 D HA 0.216 4.858 4.640 0.003 0.000 0.249 83 D C -0.634 175.763 176.300 0.161 0.000 1.134 83 D CA -0.319 53.753 54.000 0.119 0.000 0.863 83 D CB 0.837 41.686 40.800 0.082 0.000 1.143 83 D HN 0.458 nan 8.370 nan 0.000 0.458 84 c N 4.590 123.282 118.600 0.153 0.000 2.298 84 c HA 0.605 5.177 4.570 0.003 0.000 0.323 84 c C 0.253 174.484 174.090 0.235 0.000 1.284 84 c CA -0.757 55.683 56.329 0.184 0.000 1.577 84 c CB 0.267 42.822 42.510 0.074 0.000 2.249 84 c HN 0.628 nan 8.230 nan 0.000 0.497 85 R N 1.689 122.392 120.500 0.337 0.000 2.533 85 R HA 0.295 4.637 4.340 0.003 0.000 0.288 85 R C -0.639 175.795 176.300 0.222 0.000 1.039 85 R CA -0.310 55.957 56.100 0.278 0.000 0.909 85 R CB 1.097 31.485 30.300 0.147 0.000 1.195 85 R HN 0.820 nan 8.270 nan 0.000 0.438 86 E N 1.707 121.940 120.200 0.054 0.000 2.414 86 E HA -0.011 4.341 4.350 0.003 0.000 0.263 86 E C 0.036 176.567 176.600 -0.116 0.000 1.000 86 E CA 0.440 56.677 56.400 -0.273 0.000 0.914 86 E CB 0.786 30.317 29.700 -0.281 0.000 0.948 86 E HN 0.642 nan 8.360 nan 0.000 0.444 87 T N -0.104 114.370 114.554 -0.134 0.000 2.771 87 T HA 0.256 4.608 4.350 0.003 0.000 0.290 87 T C 1.155 175.819 174.700 -0.060 0.000 1.005 87 T CA -0.301 61.763 62.100 -0.061 0.000 0.944 87 T CB 1.267 70.106 68.868 -0.047 0.000 1.147 87 T HN 0.451 nan 8.240 nan 0.000 0.534 88 G N -0.395 108.384 108.800 -0.035 0.000 2.880 88 G HA2 0.160 4.122 3.960 0.003 0.000 0.209 88 G HA3 0.160 4.122 3.960 0.003 0.000 0.209 88 G C 0.820 175.701 174.900 -0.031 0.000 1.157 88 G CA 0.161 45.244 45.100 -0.028 0.000 0.779 88 G HN 0.846 nan 8.290 nan 0.000 0.539 89 S N -0.150 115.527 115.700 -0.038 0.000 2.484 89 S HA 0.526 4.998 4.470 0.003 0.000 0.242 89 S C 0.068 174.636 174.600 -0.053 0.000 1.158 89 S CA -0.495 57.684 58.200 -0.035 0.000 1.162 89 S CB 0.761 63.946 63.200 -0.024 0.000 0.850 89 S HN 0.084 nan 8.310 nan 0.000 0.477 90 S N 1.349 117.006 115.700 -0.072 0.000 2.500 90 S HA 0.737 5.209 4.470 0.003 0.000 0.301 90 S C -0.986 173.576 174.600 -0.063 0.000 1.092 90 S CA -0.547 57.591 58.200 -0.102 0.000 1.030 90 S CB 1.389 64.471 63.200 -0.197 0.000 1.031 90 S HN 0.524 nan 8.310 nan 0.000 0.483 91 K N 2.852 123.224 120.400 -0.046 0.000 2.561 91 K HA 0.224 4.546 4.320 0.003 0.000 0.254 91 K C -1.882 174.730 176.600 0.020 0.000 0.942 91 K CA -0.653 55.636 56.287 0.004 0.000 0.818 91 K CB 1.096 33.600 32.500 0.007 0.000 1.306 91 K HN 0.698 nan 8.250 nan 0.000 0.435 92 Y N 5.669 125.954 120.300 -0.024 0.000 2.721 92 Y HA 0.045 4.595 4.550 -0.000 0.000 0.329 92 Y C -1.299 174.598 175.900 -0.006 0.000 1.211 92 Y CA -0.419 57.675 58.100 -0.009 0.000 1.512 92 Y CB 0.849 39.307 38.460 -0.002 0.000 1.249 92 Y HN 0.476 nan 8.280 nan 0.000 0.549 93 P HA 0.112 nan 4.420 nan 0.000 0.258 93 P C -0.999 176.060 177.300 -0.402 0.000 1.416 93 P CA 0.203 62.750 63.100 -0.922 0.000 0.927 93 P CB 0.032 31.255 31.700 -0.796 0.000 1.444 94 N N 0.140 118.719 118.700 -0.201 0.000 3.322 94 N HA 0.132 4.874 4.740 0.003 0.000 0.290 94 N C -0.380 175.073 175.510 -0.096 0.000 1.297 94 N CA -0.355 52.623 53.050 -0.120 0.000 1.167 94 N CB -0.266 38.174 38.487 -0.079 0.000 1.434 94 N HN 0.126 nan 8.380 nan 0.000 0.526 95 c N 1.740 120.285 118.600 -0.092 0.000 2.590 95 c HA 0.363 4.935 4.570 0.003 0.000 0.411 95 c C 1.038 175.068 174.090 -0.100 0.000 1.420 95 c CA -0.563 55.715 56.329 -0.085 0.000 1.643 95 c CB -1.716 40.844 42.510 0.083 0.000 2.528 95 c HN 0.526 nan 8.230 nan 0.000 0.606 96 A N 3.917 126.580 122.820 -0.261 0.000 2.386 96 A HA 0.864 5.185 4.320 0.003 0.000 0.311 96 A C -1.315 176.079 177.584 -0.317 0.000 1.068 96 A CA -0.380 51.575 52.037 -0.137 0.000 0.743 96 A CB 0.823 19.776 19.000 -0.078 0.000 1.258 96 A HN 0.796 nan 8.150 nan 0.000 0.429 97 Y N 0.359 120.680 120.300 0.034 0.000 2.524 97 Y HA 0.497 5.049 4.550 0.003 0.000 0.347 97 Y C 0.130 176.065 175.900 0.059 0.000 1.005 97 Y CA -0.692 57.439 58.100 0.052 0.000 1.025 97 Y CB 2.283 40.785 38.460 0.070 0.000 1.275 97 Y HN 0.695 nan 8.280 nan 0.000 0.460 98 K N 1.730 122.262 120.400 0.220 0.000 2.211 98 K HA 0.438 4.760 4.320 0.003 0.000 0.275 98 K C -0.993 175.715 176.600 0.180 0.000 1.024 98 K CA -0.293 56.086 56.287 0.153 0.000 0.887 98 K CB 0.790 33.351 32.500 0.102 0.000 1.084 98 K HN 0.724 nan 8.250 nan 0.000 0.463 99 T N 3.168 117.819 114.554 0.162 0.000 2.771 99 T HA 0.206 4.558 4.350 0.003 0.000 0.291 99 T C -0.691 174.077 174.700 0.114 0.000 0.954 99 T CA -0.239 61.963 62.100 0.170 0.000 1.045 99 T CB 1.153 70.130 68.868 0.183 0.000 0.917 99 T HN 0.535 nan 8.240 nan 0.000 0.484 100 T N 3.675 118.291 114.554 0.103 0.000 2.930 100 T HA 0.328 4.680 4.350 0.003 0.000 0.313 100 T C -0.397 174.337 174.700 0.056 0.000 1.019 100 T CA -0.744 61.397 62.100 0.068 0.000 1.004 100 T CB 1.469 70.375 68.868 0.063 0.000 0.987 100 T HN 0.445 nan 8.240 nan 0.000 0.456 101 Q N 2.464 122.278 119.800 0.022 0.000 2.261 101 Q HA 0.731 5.073 4.340 0.003 0.000 0.252 101 Q C -0.799 175.206 176.000 0.009 0.000 0.915 101 Q CA -0.177 55.624 55.803 -0.003 0.000 0.915 101 Q CB 0.840 29.540 28.738 -0.062 0.000 1.204 101 Q HN 0.907 nan 8.270 nan 0.000 0.421 102 A N 3.843 126.675 122.820 0.020 0.000 2.599 102 A HA 0.673 4.995 4.320 0.003 0.000 0.290 102 A C -1.509 176.086 177.584 0.019 0.000 1.101 102 A CA -0.902 51.146 52.037 0.019 0.000 0.674 102 A CB 1.494 20.512 19.000 0.030 0.000 1.277 102 A HN 0.741 nan 8.150 nan 0.000 0.419 103 N N 0.313 119.017 118.700 0.006 0.000 2.569 103 N HA 0.544 5.286 4.740 0.003 0.000 0.254 103 N C -1.096 174.399 175.510 -0.026 0.000 1.004 103 N CA -0.190 52.853 53.050 -0.010 0.000 0.904 103 N CB 1.076 39.549 38.487 -0.023 0.000 1.165 103 N HN 0.574 nan 8.380 nan 0.000 0.513 104 K N 0.522 120.905 120.400 -0.028 0.000 2.466 104 K HA 0.424 4.745 4.320 0.003 0.000 0.260 104 K C -1.186 175.375 176.600 -0.066 0.000 1.011 104 K CA -0.887 55.383 56.287 -0.028 0.000 0.871 104 K CB 1.411 33.933 32.500 0.038 0.000 1.404 104 K HN 0.392 nan 8.250 nan 0.000 0.450 105 H N 0.891 119.981 119.070 0.034 0.000 2.683 105 H HA 0.235 4.793 4.556 0.003 0.000 0.339 105 H C -0.089 175.255 175.328 0.026 0.000 1.081 105 H CA -0.245 55.824 56.048 0.035 0.000 1.432 105 H CB 0.290 30.074 29.762 0.037 0.000 1.462 105 H HN 0.394 nan 8.280 nan 0.000 0.557 106 I N 0.518 121.167 120.570 0.132 0.000 2.607 106 I HA 0.521 4.693 4.170 0.003 0.000 0.305 106 I C -0.712 175.450 176.117 0.075 0.000 0.995 106 I CA -0.812 60.537 61.300 0.081 0.000 1.148 106 I CB 1.604 39.640 38.000 0.060 0.000 1.323 106 I HN 0.398 nan 8.210 nan 0.000 0.461 107 I N 5.820 126.420 120.570 0.050 0.000 2.436 107 I HA 0.521 4.693 4.170 0.003 0.000 0.289 107 I C -0.389 175.749 176.117 0.035 0.000 1.010 107 I CA -0.931 60.390 61.300 0.035 0.000 1.098 107 I CB 1.876 39.883 38.000 0.012 0.000 1.266 107 I HN 0.578 nan 8.210 nan 0.000 0.434 108 V N 2.533 122.474 119.914 0.046 0.000 3.001 108 V HA 0.939 5.061 4.120 0.003 0.000 0.314 108 V C -0.223 175.893 176.094 0.037 0.000 1.099 108 V CA -0.784 61.535 62.300 0.033 0.000 0.989 108 V CB 1.793 33.602 31.823 -0.024 0.000 1.040 108 V HN 0.756 nan 8.190 nan 0.000 0.434 109 A N 1.219 124.043 122.820 0.007 0.000 2.292 109 A HA 0.792 5.114 4.320 0.003 0.000 0.319 109 A C -0.236 177.341 177.584 -0.011 0.000 1.206 109 A CA -0.370 51.679 52.037 0.020 0.000 0.835 109 A CB 0.659 19.664 19.000 0.009 0.000 1.164 109 A HN 1.145 nan 8.150 nan 0.000 0.505 110 c N 1.396 120.029 118.600 0.054 0.000 2.456 110 c HA 0.748 5.320 4.570 0.003 0.000 0.325 110 c C 0.047 174.141 174.090 0.007 0.000 1.217 110 c CA -0.540 55.782 56.329 -0.010 0.000 1.687 110 c CB 0.862 43.353 42.510 -0.032 0.000 2.270 110 c HN 0.908 nan 8.230 nan 0.000 0.499 111 E N 0.116 120.295 120.200 -0.035 0.000 2.272 111 E HA 0.442 4.794 4.350 0.003 0.000 0.269 111 E C -0.204 176.374 176.600 -0.036 0.000 0.877 111 E CA -0.381 56.006 56.400 -0.022 0.000 0.755 111 E CB 1.884 31.573 29.700 -0.017 0.000 1.192 111 E HN 0.891 nan 8.360 nan 0.000 0.422 112 G N 2.872 111.658 108.800 -0.023 0.000 2.690 112 G HA2 0.043 4.005 3.960 0.003 0.000 0.294 112 G HA3 0.043 4.005 3.960 0.003 0.000 0.294 112 G C -0.300 174.586 174.900 -0.024 0.000 0.793 112 G CA 0.108 45.191 45.100 -0.028 0.000 1.818 112 G HN 0.445 nan 8.290 nan 0.000 0.515 113 N N 0.000 118.681 118.700 -0.031 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