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 1noa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYDVGQcAWV DTGVLAcNPA DATA SEQUENCE DFSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 A N 1.819 124.637 122.820 -0.003 0.000 2.425 2 A HA 0.676 4.995 4.320 -0.001 0.000 0.242 2 A C -1.984 175.595 177.584 -0.009 0.000 1.077 2 A CA -0.827 51.209 52.037 -0.001 0.000 0.781 2 A CB -0.585 18.416 19.000 0.001 0.000 1.020 2 A HN 0.670 nan 8.150 nan 0.000 0.494 3 P HA 0.277 nan 4.420 nan 0.000 0.271 3 P C -0.340 176.943 177.300 -0.030 0.000 1.216 3 P CA 0.243 63.325 63.100 -0.030 0.000 0.776 3 P CB 0.813 32.498 31.700 -0.026 0.000 0.881 4 T N -1.125 113.401 114.554 -0.048 0.000 2.883 4 T HA 0.802 5.151 4.350 -0.001 0.000 0.296 4 T C -0.947 173.719 174.700 -0.056 0.000 1.117 4 T CA -0.920 61.157 62.100 -0.039 0.000 1.006 4 T CB 1.874 70.724 68.868 -0.030 0.000 1.191 4 T HN 0.546 nan 8.240 nan 0.000 0.508 5 A N 1.173 123.968 122.820 -0.041 0.000 2.498 5 A HA 0.966 5.285 4.320 -0.001 0.000 0.298 5 A C -0.101 177.464 177.584 -0.032 0.000 1.075 5 A CA -0.797 51.211 52.037 -0.048 0.000 0.714 5 A CB 1.648 20.622 19.000 -0.043 0.000 1.299 5 A HN 1.550 nan 8.150 nan 0.000 0.407 6 T N -1.676 112.858 114.554 -0.035 0.000 2.900 6 T HA 0.716 5.065 4.350 -0.001 0.000 0.295 6 T C -1.100 173.584 174.700 -0.027 0.000 1.044 6 T CA -0.665 61.419 62.100 -0.027 0.000 0.995 6 T CB 1.381 70.233 68.868 -0.026 0.000 1.072 6 T HN 0.963 nan 8.240 nan 0.000 0.473 7 V N 2.205 122.105 119.914 -0.024 0.000 2.531 7 V HA 0.688 4.808 4.120 -0.001 0.000 0.301 7 V C -0.372 175.704 176.094 -0.030 0.000 1.034 7 V CA -0.591 61.693 62.300 -0.026 0.000 0.865 7 V CB 2.015 33.824 31.823 -0.024 0.000 0.995 7 V HN 1.184 nan 8.190 nan 0.000 0.424 8 T N 6.944 121.480 114.554 -0.029 0.000 2.881 8 T HA 0.503 4.853 4.350 -0.001 0.000 0.291 8 T C -2.743 171.939 174.700 -0.030 0.000 0.990 8 T CA -1.003 61.079 62.100 -0.030 0.000 0.976 8 T CB 2.347 71.201 68.868 -0.024 0.000 0.970 8 T HN 0.482 nan 8.240 nan 0.000 0.438 9 P HA 0.289 nan 4.420 nan 0.000 0.274 9 P C 0.282 177.542 177.300 -0.067 0.000 1.256 9 P CA -0.524 62.548 63.100 -0.047 0.000 0.795 9 P CB 0.836 32.506 31.700 -0.049 0.000 1.038 10 S N -2.048 113.609 115.700 -0.072 0.000 2.666 10 S HA 0.246 4.716 4.470 -0.001 0.000 0.239 10 S C 0.497 175.024 174.600 -0.120 0.000 1.031 10 S CA -0.119 58.027 58.200 -0.090 0.000 1.015 10 S CB -0.456 62.712 63.200 -0.054 0.000 0.981 10 S HN 0.648 nan 8.310 nan 0.000 0.547 11 S N -0.714 114.919 115.700 -0.112 0.000 2.685 11 S HA 0.741 5.211 4.470 -0.001 0.000 0.282 11 S C 0.759 175.297 174.600 -0.103 0.000 1.159 11 S CA -0.186 57.948 58.200 -0.110 0.000 0.833 11 S CB 0.753 63.919 63.200 -0.057 0.000 1.151 11 S HN 1.429 nan 8.310 nan 0.000 0.485 12 G N 0.105 108.860 108.800 -0.075 0.000 2.203 12 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.263 12 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.263 12 G C -0.071 174.794 174.900 -0.058 0.000 1.012 12 G CA 0.639 45.714 45.100 -0.042 0.000 0.749 12 G HN 0.834 nan 8.290 nan 0.000 0.512 13 L N 0.025 121.152 121.223 -0.159 0.000 2.453 13 L HA 0.609 4.949 4.340 -0.001 0.000 0.261 13 L C 0.838 177.757 176.870 0.081 0.000 1.179 13 L CA -0.265 54.462 54.840 -0.188 0.000 0.813 13 L CB 1.244 42.917 42.059 -0.642 0.000 1.110 13 L HN 0.155 nan 8.230 nan 0.000 0.466 14 S N -0.846 114.962 115.700 0.180 0.000 2.634 14 S HA 0.202 4.672 4.470 -0.001 0.000 0.296 14 S C -1.059 173.750 174.600 0.349 0.000 1.104 14 S CA -0.720 57.643 58.200 0.271 0.000 0.920 14 S CB 1.859 65.141 63.200 0.137 0.000 1.111 14 S HN 0.655 nan 8.310 nan 0.000 0.493 15 D N 0.277 120.819 120.400 0.237 0.000 2.450 15 D HA 0.415 5.055 4.640 -0.001 0.000 0.247 15 D C 1.196 177.581 176.300 0.141 0.000 1.162 15 D CA 1.730 55.825 54.000 0.158 0.000 0.879 15 D CB 0.126 40.957 40.800 0.052 0.000 1.163 15 D HN 0.767 nan 8.370 nan 0.000 0.472 16 G N 2.412 111.298 108.800 0.144 0.000 2.176 16 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 16 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 16 G C 0.618 175.572 174.900 0.091 0.000 0.979 16 G CA 0.290 45.449 45.100 0.099 0.000 0.641 16 G HN 0.663 nan 8.290 nan 0.000 0.530 17 T N 0.700 115.323 114.554 0.114 0.000 2.926 17 T HA 0.434 4.784 4.350 -0.001 0.000 0.307 17 T C 0.593 175.328 174.700 0.059 0.000 1.059 17 T CA 0.207 62.351 62.100 0.074 0.000 1.122 17 T CB 2.035 70.939 68.868 0.062 0.000 0.972 17 T HN 0.443 nan 8.240 nan 0.000 0.545 18 V N 4.552 124.487 119.914 0.035 0.000 2.394 18 V HA 0.478 4.597 4.120 -0.001 0.000 0.282 18 V C 0.307 176.407 176.094 0.010 0.000 1.031 18 V CA -0.609 61.706 62.300 0.025 0.000 0.881 18 V CB 1.138 32.974 31.823 0.021 0.000 0.982 18 V HN 0.770 nan 8.190 nan 0.000 0.451 19 V N 2.332 122.250 119.914 0.006 0.000 2.919 19 V HA 0.670 4.790 4.120 -0.001 0.000 0.316 19 V C -0.357 175.732 176.094 -0.007 0.000 1.077 19 V CA -1.134 61.160 62.300 -0.009 0.000 0.977 19 V CB 1.809 33.620 31.823 -0.021 0.000 1.039 19 V HN 0.806 nan 8.190 nan 0.000 0.441 20 K N 2.185 122.577 120.400 -0.014 0.000 2.211 20 K HA 0.671 4.990 4.320 -0.001 0.000 0.275 20 K C -1.358 175.230 176.600 -0.020 0.000 1.024 20 K CA -0.527 55.751 56.287 -0.015 0.000 0.887 20 K CB 1.614 34.105 32.500 -0.015 0.000 1.084 20 K HN 0.723 nan 8.250 nan 0.000 0.463 21 V N 3.307 123.208 119.914 -0.022 0.000 2.417 21 V HA 0.607 4.726 4.120 -0.001 0.000 0.291 21 V C -0.376 175.694 176.094 -0.040 0.000 1.024 21 V CA -0.817 61.465 62.300 -0.030 0.000 0.861 21 V CB 1.130 32.935 31.823 -0.030 0.000 0.985 21 V HN 0.919 nan 8.190 nan 0.000 0.436 22 A N 3.520 126.312 122.820 -0.047 0.000 2.386 22 A HA 0.977 5.297 4.320 -0.001 0.000 0.311 22 A C -0.005 177.532 177.584 -0.078 0.000 1.068 22 A CA -0.228 51.775 52.037 -0.058 0.000 0.743 22 A CB 1.934 20.907 19.000 -0.045 0.000 1.258 22 A HN 1.097 nan 8.150 nan 0.000 0.429 23 G N -0.406 108.331 108.800 -0.105 0.000 2.571 23 G HA2 0.815 4.774 3.960 -0.001 0.000 0.304 23 G HA3 0.815 4.774 3.960 -0.001 0.000 0.304 23 G C -0.680 174.145 174.900 -0.126 0.000 1.314 23 G CA 0.076 45.091 45.100 -0.141 0.000 0.975 23 G HN 1.665 nan 8.290 nan 0.000 0.485 24 A N -0.413 122.340 122.820 -0.112 0.000 2.515 24 A HA 0.873 5.193 4.320 -0.001 0.000 0.296 24 A C 0.796 178.330 177.584 -0.083 0.000 1.094 24 A CA 0.183 52.169 52.037 -0.085 0.000 0.718 24 A CB 1.287 20.253 19.000 -0.056 0.000 1.307 24 A HN 2.592 nan 8.150 nan 0.000 0.408 25 G N -0.473 108.291 108.800 -0.060 0.000 2.160 25 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.251 25 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.251 25 G C 0.138 175.012 174.900 -0.042 0.000 1.008 25 G CA 0.730 45.807 45.100 -0.039 0.000 0.724 25 G HN 0.831 nan 8.290 nan 0.000 0.514 26 L N -0.803 120.371 121.223 -0.082 0.000 2.490 26 L HA 0.396 4.735 4.340 -0.001 0.000 0.245 26 L C 1.238 178.143 176.870 0.057 0.000 1.185 26 L CA -0.769 54.022 54.840 -0.081 0.000 0.813 26 L CB 0.303 42.157 42.059 -0.343 0.000 1.233 26 L HN 0.158 nan 8.230 nan 0.000 0.489 27 Q N 0.931 120.857 119.800 0.210 0.000 2.293 27 Q HA 0.326 4.665 4.340 -0.001 0.000 0.263 27 Q C -0.198 175.885 176.000 0.138 0.000 1.002 27 Q CA -0.553 55.342 55.803 0.153 0.000 0.910 27 Q CB 1.270 30.090 28.738 0.137 0.000 1.185 27 Q HN 0.638 nan 8.270 nan 0.000 0.401 28 A N 2.148 125.010 122.820 0.071 0.000 2.540 28 A HA 0.356 4.676 4.320 -0.001 0.000 0.239 28 A C 1.280 178.897 177.584 0.054 0.000 1.061 28 A CA 0.722 52.791 52.037 0.054 0.000 0.758 28 A CB -0.341 18.676 19.000 0.028 0.000 0.991 28 A HN 1.050 nan 8.150 nan 0.000 0.502 29 G N 2.088 110.921 108.800 0.054 0.000 2.168 29 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.263 29 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.263 29 G C 0.399 175.321 174.900 0.037 0.000 0.977 29 G CA 0.755 45.879 45.100 0.039 0.000 0.659 29 G HN 1.211 nan 8.290 nan 0.000 0.533 30 T N 0.762 115.358 114.554 0.070 0.000 2.867 30 T HA 0.699 5.048 4.350 -0.001 0.000 0.282 30 T C 0.551 175.251 174.700 -0.000 0.000 1.000 30 T CA 0.349 62.446 62.100 -0.004 0.000 1.042 30 T CB 1.791 70.629 68.868 -0.051 0.000 0.973 30 T HN 1.259 nan 8.240 nan 0.000 0.465 31 A N 2.652 125.405 122.820 -0.112 0.000 2.409 31 A HA 0.606 4.926 4.320 -0.001 0.000 0.262 31 A C -1.164 176.273 177.584 -0.246 0.000 1.113 31 A CA -0.199 51.790 52.037 -0.080 0.000 0.790 31 A CB -0.142 18.808 19.000 -0.084 0.000 1.046 31 A HN 0.790 nan 8.150 nan 0.000 0.496 32 Y N 0.818 121.085 120.300 -0.054 0.000 2.446 32 Y HA 0.344 4.894 4.550 -0.001 0.000 0.345 32 Y C -0.058 175.784 175.900 -0.095 0.000 0.984 32 Y CA -0.749 57.306 58.100 -0.074 0.000 1.058 32 Y CB 2.018 40.437 38.460 -0.068 0.000 1.220 32 Y HN 0.631 nan 8.280 nan 0.000 0.455 33 D N 1.910 122.301 120.400 -0.014 0.000 2.193 33 D HA 0.483 5.123 4.640 -0.001 0.000 0.249 33 D C -0.964 175.241 176.300 -0.157 0.000 1.034 33 D CA -0.174 53.750 54.000 -0.126 0.000 0.902 33 D CB 2.432 43.077 40.800 -0.259 0.000 1.182 33 D HN 0.163 nan 8.370 nan 0.000 0.436 34 V N 0.899 120.697 119.914 -0.194 0.000 2.487 34 V HA 0.795 4.914 4.120 -0.001 0.000 0.298 34 V C 0.574 176.516 176.094 -0.254 0.000 1.028 34 V CA -0.525 61.676 62.300 -0.164 0.000 0.860 34 V CB 1.735 33.521 31.823 -0.062 0.000 0.991 34 V HN 0.722 nan 8.190 nan 0.000 0.427 35 G N 3.062 111.715 108.800 -0.246 0.000 2.660 35 G HA2 0.574 4.534 3.960 -0.001 0.000 0.290 35 G HA3 0.574 4.534 3.960 -0.001 0.000 0.290 35 G C -1.877 173.021 174.900 -0.003 0.000 1.432 35 G CA -0.558 44.467 45.100 -0.124 0.000 0.807 35 G HN 0.579 nan 8.290 nan 0.000 0.485 36 Q N -0.732 119.113 119.800 0.076 0.000 2.307 36 Q HA 0.627 4.967 4.340 -0.001 0.000 0.262 36 Q C -0.952 175.007 176.000 -0.068 0.000 0.961 36 Q CA -0.510 55.279 55.803 -0.023 0.000 0.882 36 Q CB 1.320 29.997 28.738 -0.102 0.000 1.264 36 Q HN 0.631 nan 8.270 nan 0.000 0.446 37 c N 1.901 120.499 118.600 -0.004 0.000 3.236 37 c HA 0.993 5.562 4.570 -0.001 0.000 0.312 37 c C -0.917 173.186 174.090 0.021 0.000 1.374 37 c CA -0.698 55.635 56.329 0.008 0.000 1.455 37 c CB 1.717 44.151 42.510 -0.126 0.000 1.834 37 c HN 0.932 nan 8.230 nan 0.000 0.460 38 A N -0.284 122.495 122.820 -0.068 0.000 2.449 38 A HA 0.759 5.079 4.320 -0.001 0.000 0.302 38 A C -1.891 175.492 177.584 -0.335 0.000 1.048 38 A CA -0.368 51.604 52.037 -0.109 0.000 0.708 38 A CB 0.542 19.527 19.000 -0.024 0.000 1.274 38 A HN 0.839 nan 8.150 nan 0.000 0.410 39 W N 2.159 123.403 121.300 -0.093 0.000 2.419 39 W HA 0.388 5.047 4.660 -0.001 0.000 0.312 39 W C 1.181 177.579 176.519 -0.202 0.000 1.323 39 W CA 0.175 57.442 57.345 -0.131 0.000 1.293 39 W CB 1.312 30.731 29.460 -0.068 0.000 1.324 39 W HN 0.625 nan 8.180 nan 0.000 0.512 40 V N -0.816 119.023 119.914 -0.125 0.000 3.661 40 V HA 0.277 4.397 4.120 -0.001 0.000 0.271 40 V C -0.188 175.896 176.094 -0.016 0.000 1.315 40 V CA 0.583 62.734 62.300 -0.248 0.000 1.072 40 V CB 0.148 31.424 31.823 -0.912 0.000 0.830 40 V HN 0.468 nan 8.190 nan 0.000 0.443 41 D N -1.265 119.168 120.400 0.055 0.000 2.692 41 D HA 0.283 4.923 4.640 -0.001 0.000 0.290 41 D C -0.711 175.660 176.300 0.119 0.000 1.281 41 D CA -0.209 53.841 54.000 0.085 0.000 0.804 41 D CB 1.663 42.508 40.800 0.076 0.000 1.331 41 D HN -0.019 nan 8.370 nan 0.000 0.432 42 T N 1.200 115.797 114.554 0.070 0.000 2.738 42 T HA 0.432 4.781 4.350 -0.001 0.000 0.277 42 T C 1.200 175.957 174.700 0.095 0.000 0.981 42 T CA 1.422 63.548 62.100 0.044 0.000 1.211 42 T CB -0.315 68.562 68.868 0.015 0.000 0.932 42 T HN 0.777 nan 8.240 nan 0.000 0.522 43 G N 2.803 111.695 108.800 0.154 0.000 2.168 43 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.257 43 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.257 43 G C 0.125 175.219 174.900 0.324 0.000 0.997 43 G CA 0.051 45.335 45.100 0.307 0.000 0.708 43 G HN 0.762 nan 8.290 nan 0.000 0.520 44 V N 0.979 121.051 119.914 0.263 0.000 2.444 44 V HA 0.616 4.736 4.120 -0.001 0.000 0.294 44 V C 0.472 176.399 176.094 -0.278 0.000 1.022 44 V CA -0.786 61.476 62.300 -0.064 0.000 0.850 44 V CB 1.833 33.611 31.823 -0.075 0.000 0.992 44 V HN 0.285 nan 8.190 nan 0.000 0.426 45 L N 4.000 124.840 121.223 -0.637 0.000 2.322 45 L HA 0.837 5.177 4.340 -0.001 0.000 0.279 45 L C 0.318 176.839 176.870 -0.583 0.000 1.036 45 L CA -0.467 53.909 54.840 -0.774 0.000 0.807 45 L CB 1.844 43.376 42.059 -0.879 0.000 1.226 45 L HN 0.741 nan 8.230 nan 0.000 0.433 46 A N 2.984 125.529 122.820 -0.459 0.000 2.303 46 A HA 0.664 4.984 4.320 -0.001 0.000 0.320 46 A C -0.677 176.916 177.584 0.015 0.000 1.192 46 A CA -0.438 51.431 52.037 -0.280 0.000 0.821 46 A CB 0.877 19.557 19.000 -0.534 0.000 1.188 46 A HN 0.776 nan 8.150 nan 0.000 0.492 47 c N 0.833 119.535 118.600 0.169 0.000 2.668 47 c HA 0.651 5.220 4.570 -0.001 0.000 0.355 47 c C 0.485 174.658 174.090 0.138 0.000 1.277 47 c CA -0.643 55.805 56.329 0.199 0.000 1.787 47 c CB 1.714 44.431 42.510 0.343 0.000 2.233 47 c HN 0.918 nan 8.230 nan 0.000 0.495 48 N N 1.175 119.711 118.700 -0.273 0.000 2.898 48 N HA 0.314 5.053 4.740 -0.001 0.000 0.245 48 N C -1.487 173.617 175.510 -0.677 0.000 1.185 48 N CA -1.831 50.943 53.050 -0.459 0.000 0.879 48 N CB 0.709 38.581 38.487 -1.025 0.000 1.157 48 N HN 0.331 nan 8.380 nan 0.000 0.503 49 P HA -0.120 nan 4.420 nan 0.000 0.220 49 P C 0.975 177.787 177.300 -0.814 0.000 1.148 49 P CA 0.748 62.930 63.100 -1.529 0.000 0.803 49 P CB 0.216 31.342 31.700 -0.957 0.000 0.782 50 A N 0.305 122.853 122.820 -0.454 0.000 2.024 50 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 50 A C 1.744 179.227 177.584 -0.169 0.000 1.164 50 A CA 1.758 53.648 52.037 -0.245 0.000 0.643 50 A CB -0.872 18.051 19.000 -0.128 0.000 0.806 50 A HN 0.127 nan 8.150 nan 0.000 0.451 51 D N -1.560 118.737 120.400 -0.172 0.000 2.479 51 D HA 0.199 4.839 4.640 -0.001 0.000 0.218 51 D C -0.534 175.825 176.300 0.098 0.000 1.177 51 D CA -0.354 53.625 54.000 -0.036 0.000 0.830 51 D CB 0.062 40.845 40.800 -0.028 0.000 1.014 51 D HN 0.195 nan 8.370 nan 0.000 0.503 52 F N 1.535 121.446 119.950 -0.065 0.000 2.545 52 F HA 0.129 4.655 4.527 -0.001 0.000 0.348 52 F C 1.352 177.131 175.800 -0.035 0.000 1.163 52 F CA -0.325 57.644 58.000 -0.053 0.000 1.331 52 F CB 0.674 39.643 39.000 -0.051 0.000 1.138 52 F HN -0.281 nan 8.300 nan 0.000 0.602 53 S N -0.080 115.712 115.700 0.155 0.000 2.751 53 S HA 0.848 5.318 4.470 -0.001 0.000 0.310 53 S C -0.868 173.748 174.600 0.026 0.000 1.128 53 S CA -0.291 57.950 58.200 0.069 0.000 0.931 53 S CB 1.495 64.720 63.200 0.042 0.000 1.177 53 S HN 0.749 nan 8.310 nan 0.000 0.530 54 S N -0.113 115.599 115.700 0.021 0.000 2.596 54 S HA 0.846 5.315 4.470 -0.001 0.000 0.270 54 S C -1.328 173.287 174.600 0.026 0.000 1.155 54 S CA -0.679 57.530 58.200 0.015 0.000 0.827 54 S CB 1.260 64.465 63.200 0.009 0.000 1.130 54 S HN 1.065 nan 8.310 nan 0.000 0.467 55 V N 0.384 120.326 119.914 0.047 0.000 3.147 55 V HA 0.727 4.846 4.120 -0.001 0.000 0.299 55 V C -1.433 174.714 176.094 0.088 0.000 1.302 55 V CA -0.256 62.073 62.300 0.048 0.000 1.015 55 V CB 2.326 34.166 31.823 0.027 0.000 1.086 55 V HN 1.174 nan 8.190 nan 0.000 0.437 56 T N 4.553 119.148 114.554 0.069 0.000 2.771 56 T HA 0.728 5.078 4.350 -0.001 0.000 0.281 56 T C 0.089 174.844 174.700 0.092 0.000 0.982 56 T CA 0.383 62.538 62.100 0.093 0.000 0.978 56 T CB 1.339 70.236 68.868 0.047 0.000 0.930 56 T HN 1.264 nan 8.240 nan 0.000 0.447 57 A N 3.480 126.388 122.820 0.147 0.000 2.483 57 A HA 0.422 4.741 4.320 -0.001 0.000 0.238 57 A C 0.638 178.249 177.584 0.045 0.000 1.070 57 A CA -0.573 51.505 52.037 0.068 0.000 0.770 57 A CB -0.049 19.007 19.000 0.093 0.000 1.008 57 A HN 0.905 nan 8.150 nan 0.000 0.497 58 D N 1.026 121.435 120.400 0.015 0.000 2.440 58 D HA 0.411 5.051 4.640 -0.001 0.000 0.269 58 D C 1.074 177.381 176.300 0.012 0.000 1.249 58 D CA 0.145 54.151 54.000 0.011 0.000 1.055 58 D CB 0.300 41.101 40.800 0.000 0.000 1.104 58 D HN 0.429 nan 8.370 nan 0.000 0.561 59 A N -0.574 122.251 122.820 0.007 0.000 2.121 59 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 59 A C 1.383 178.969 177.584 0.004 0.000 1.154 59 A CA 0.813 52.854 52.037 0.007 0.000 0.679 59 A CB -0.678 18.325 19.000 0.004 0.000 0.795 59 A HN 0.537 nan 8.150 nan 0.000 0.458 60 N N -0.653 118.046 118.700 -0.001 0.000 2.270 60 N HA 0.158 4.897 4.740 -0.001 0.000 0.198 60 N C 0.998 176.503 175.510 -0.010 0.000 1.117 60 N CA 0.860 53.906 53.050 -0.006 0.000 0.845 60 N CB 0.476 38.957 38.487 -0.010 0.000 0.980 60 N HN 0.576 nan 8.380 nan 0.000 0.486 61 G N 0.483 109.279 108.800 -0.007 0.000 2.147 61 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 61 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 61 G C -0.164 174.705 174.900 -0.052 0.000 1.005 61 G CA 0.243 45.333 45.100 -0.016 0.000 0.713 61 G HN 0.317 nan 8.290 nan 0.000 0.515 62 S N -0.555 115.118 115.700 -0.046 0.000 2.638 62 S HA 0.954 5.423 4.470 -0.001 0.000 0.298 62 S C 0.247 174.809 174.600 -0.065 0.000 1.111 62 S CA 0.214 58.376 58.200 -0.062 0.000 1.027 62 S CB 2.051 65.227 63.200 -0.041 0.000 1.064 62 S HN 1.800 nan 8.310 nan 0.000 0.525 63 A N 1.309 124.080 122.820 -0.081 0.000 2.589 63 A HA 0.780 5.100 4.320 -0.001 0.000 0.296 63 A C -1.140 176.407 177.584 -0.062 0.000 1.062 63 A CA -0.664 51.333 52.037 -0.068 0.000 0.686 63 A CB 1.501 20.443 19.000 -0.097 0.000 1.282 63 A HN 0.588 nan 8.150 nan 0.000 0.404 64 S N 0.093 115.770 115.700 -0.040 0.000 2.575 64 S HA 0.856 5.326 4.470 -0.001 0.000 0.278 64 S C -0.551 174.036 174.600 -0.021 0.000 1.139 64 S CA -0.327 57.853 58.200 -0.032 0.000 0.954 64 S CB 1.878 65.064 63.200 -0.025 0.000 1.054 64 S HN 1.191 nan 8.310 nan 0.000 0.483 65 T N 1.160 115.702 114.554 -0.020 0.000 2.792 65 T HA 0.648 4.997 4.350 -0.001 0.000 0.303 65 T C -1.149 173.547 174.700 -0.007 0.000 1.310 65 T CA -0.344 61.751 62.100 -0.009 0.000 1.007 65 T CB 1.519 70.385 68.868 -0.005 0.000 1.335 65 T HN 0.441 nan 8.240 nan 0.000 0.504 66 S N 0.947 116.648 115.700 0.001 0.000 2.608 66 S HA 0.849 5.319 4.470 -0.001 0.000 0.291 66 S C -1.281 173.326 174.600 0.012 0.000 1.146 66 S CA -0.603 57.600 58.200 0.005 0.000 1.043 66 S CB 1.300 64.505 63.200 0.008 0.000 1.037 66 S HN 0.633 nan 8.310 nan 0.000 0.520 67 L N 1.981 123.213 121.223 0.016 0.000 2.455 67 L HA 0.521 4.861 4.340 -0.001 0.000 0.264 67 L C -0.737 176.154 176.870 0.036 0.000 0.968 67 L CA -0.012 54.845 54.840 0.028 0.000 0.827 67 L CB 2.156 44.231 42.059 0.026 0.000 1.317 67 L HN 0.590 nan 8.230 nan 0.000 0.407 68 T N 4.259 118.840 114.554 0.044 0.000 2.743 68 T HA 0.546 4.895 4.350 -0.001 0.000 0.293 68 T C -0.152 174.593 174.700 0.076 0.000 0.945 68 T CA -0.278 61.855 62.100 0.055 0.000 1.030 68 T CB 0.816 69.711 68.868 0.046 0.000 0.912 68 T HN 0.551 nan 8.240 nan 0.000 0.483 69 V N 2.326 122.312 119.914 0.119 0.000 2.716 69 V HA 0.779 4.898 4.120 -0.001 0.000 0.304 69 V C -0.293 175.956 176.094 0.259 0.000 1.053 69 V CA -1.113 61.312 62.300 0.209 0.000 0.984 69 V CB 1.404 33.390 31.823 0.272 0.000 1.021 69 V HN 0.597 nan 8.190 nan 0.000 0.467 70 R N 1.974 122.618 120.500 0.240 0.000 2.599 70 R HA 0.491 4.831 4.340 -0.001 0.000 0.295 70 R C 0.695 176.846 176.300 -0.248 0.000 0.963 70 R CA -0.735 55.426 56.100 0.101 0.000 0.883 70 R CB 1.774 32.156 30.300 0.136 0.000 1.171 70 R HN 0.940 nan 8.270 nan 0.000 0.450 71 R N 0.721 120.906 120.500 -0.526 0.000 2.092 71 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 71 R C 0.199 176.214 176.300 -0.475 0.000 1.119 71 R CA 1.456 56.933 56.100 -1.038 0.000 0.970 71 R CB 0.295 30.270 30.300 -0.542 0.000 0.864 71 R HN 0.688 nan 8.270 nan 0.000 0.440 72 S N -1.286 114.305 115.700 -0.182 0.000 2.564 72 S HA 0.615 5.084 4.470 -0.001 0.000 0.274 72 S C -0.784 173.847 174.600 0.050 0.000 1.124 72 S CA -1.024 57.092 58.200 -0.140 0.000 0.869 72 S CB 1.811 64.916 63.200 -0.158 0.000 1.105 72 S HN 0.251 nan 8.310 nan 0.000 0.472 73 F N -1.346 118.586 119.950 -0.031 0.000 2.713 73 F HA 0.666 5.193 4.527 -0.000 0.000 0.311 73 F C -0.850 174.975 175.800 0.041 0.000 1.141 73 F CA -1.080 56.926 58.000 0.010 0.000 0.939 73 F CB 1.080 40.092 39.000 0.020 0.000 1.325 73 F HN 0.718 nan 8.300 nan 0.000 0.453 74 E N 1.245 121.604 120.200 0.265 0.000 2.129 74 E HA 0.468 4.817 4.350 -0.001 0.000 0.283 74 E C 0.043 176.831 176.600 0.314 0.000 1.080 74 E CA -0.350 56.140 56.400 0.150 0.000 0.867 74 E CB 0.817 30.616 29.700 0.164 0.000 1.056 74 E HN 0.991 nan 8.360 nan 0.000 0.404 75 G N 3.852 112.731 108.800 0.132 0.000 2.415 75 G HA2 0.368 4.328 3.960 -0.001 0.000 0.269 75 G HA3 0.368 4.328 3.960 -0.001 0.000 0.269 75 G C -1.018 173.844 174.900 -0.064 0.000 1.209 75 G CA -0.384 44.872 45.100 0.259 0.000 0.835 75 G HN 0.413 nan 8.290 nan 0.000 0.534 76 F N 0.447 120.506 119.950 0.182 0.000 2.520 76 F HA 0.466 4.993 4.527 -0.001 0.000 0.322 76 F C 0.508 176.359 175.800 0.085 0.000 1.103 76 F CA -0.734 57.344 58.000 0.130 0.000 0.926 76 F CB 1.925 40.973 39.000 0.080 0.000 1.154 76 F HN 0.172 nan 8.300 nan 0.000 0.453 77 L N 2.249 123.599 121.223 0.211 0.000 2.468 77 L HA 0.222 4.561 4.340 -0.001 0.000 0.254 77 L C 1.075 178.080 176.870 0.225 0.000 1.171 77 L CA -0.621 54.266 54.840 0.077 0.000 0.809 77 L CB 0.393 42.485 42.059 0.055 0.000 1.155 77 L HN 0.540 nan 8.230 nan 0.000 0.473 78 F N 0.942 120.944 119.950 0.087 0.000 2.202 78 F HA -0.208 4.319 4.527 -0.001 0.000 0.301 78 F C 2.184 178.034 175.800 0.083 0.000 1.082 78 F CA 1.137 59.185 58.000 0.080 0.000 1.313 78 F CB -0.857 38.172 39.000 0.049 0.000 1.024 78 F HN 0.634 nan 8.300 nan 0.000 0.495 79 D N -1.192 119.372 120.400 0.273 0.000 2.363 79 D HA 0.088 4.728 4.640 -0.001 0.000 0.226 79 D C 1.906 178.309 176.300 0.171 0.000 1.020 79 D CA 0.987 55.098 54.000 0.184 0.000 0.892 79 D CB -0.414 40.471 40.800 0.142 0.000 0.900 79 D HN 0.374 nan 8.370 nan 0.000 0.531 80 G N -0.799 108.132 108.800 0.219 0.000 2.175 80 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 80 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 80 G C 0.420 175.506 174.900 0.310 0.000 0.982 80 G CA 0.260 45.504 45.100 0.239 0.000 0.641 80 G HN 0.474 nan 8.290 nan 0.000 0.527 81 T N 1.205 115.899 114.554 0.232 0.000 2.901 81 T HA 0.374 4.724 4.350 -0.001 0.000 0.301 81 T C 0.774 175.545 174.700 0.119 0.000 1.012 81 T CA 0.060 62.261 62.100 0.168 0.000 1.135 81 T CB 0.885 69.824 68.868 0.118 0.000 0.936 81 T HN 0.518 nan 8.240 nan 0.000 0.539 82 R N 2.512 122.992 120.500 -0.033 0.000 2.316 82 R HA 0.070 4.410 4.340 -0.001 0.000 0.314 82 R C 0.402 176.571 176.300 -0.218 0.000 1.069 82 R CA -0.324 55.502 56.100 -0.457 0.000 0.959 82 R CB 0.170 30.227 30.300 -0.406 0.000 0.987 82 R HN 0.837 nan 8.270 nan 0.000 0.446 83 W N 5.380 126.452 121.300 -0.380 0.000 2.539 83 W HA 0.241 4.901 4.660 -0.000 0.000 0.281 83 W C 0.424 176.815 176.519 -0.212 0.000 1.220 83 W CA 1.622 58.833 57.345 -0.223 0.000 1.332 83 W CB 0.504 29.861 29.460 -0.172 0.000 1.095 83 W HN 0.878 nan 8.180 nan 0.000 0.571 84 G N -1.000 107.728 108.800 -0.121 0.000 2.334 84 G HA2 0.027 3.986 3.960 -0.001 0.000 0.315 84 G HA3 0.027 3.986 3.960 -0.001 0.000 0.315 84 G C -0.997 173.892 174.900 -0.020 0.000 1.284 84 G CA -0.577 44.377 45.100 -0.244 0.000 0.985 84 G HN -0.100 nan 8.290 nan 0.000 0.504 85 T N 0.471 114.966 114.554 -0.099 0.000 2.814 85 T HA 0.486 4.835 4.350 -0.001 0.000 0.297 85 T C 0.358 175.028 174.700 -0.051 0.000 0.956 85 T CA -0.078 61.967 62.100 -0.091 0.000 1.123 85 T CB 1.306 70.112 68.868 -0.103 0.000 0.902 85 T HN 0.821 nan 8.240 nan 0.000 0.528 86 V N 4.087 123.813 119.914 -0.314 0.000 2.398 86 V HA 0.321 4.441 4.120 -0.001 0.000 0.286 86 V C 0.029 175.862 176.094 -0.435 0.000 1.026 86 V CA -0.795 61.248 62.300 -0.428 0.000 0.868 86 V CB 1.684 32.936 31.823 -0.952 0.000 0.982 86 V HN 0.809 nan 8.190 nan 0.000 0.443 87 D N 3.361 123.632 120.400 -0.215 0.000 2.414 87 D HA 0.221 4.861 4.640 -0.001 0.000 0.232 87 D C 0.679 176.916 176.300 -0.106 0.000 1.070 87 D CA -0.382 53.522 54.000 -0.161 0.000 0.839 87 D CB 1.684 42.431 40.800 -0.088 0.000 1.079 87 D HN 0.571 nan 8.370 nan 0.000 0.521 88 c N 2.378 120.908 118.600 -0.117 0.000 2.485 88 c HA -0.048 4.522 4.570 -0.001 0.000 0.283 88 c C 2.308 176.459 174.090 0.101 0.000 1.478 88 c CA 1.132 57.480 56.329 0.031 0.000 1.741 88 c CB -1.660 40.910 42.510 0.100 0.000 1.675 88 c HN 0.756 nan 8.230 nan 0.000 0.573 89 T N -2.710 111.866 114.554 0.037 0.000 3.065 89 T HA -0.029 4.320 4.350 -0.001 0.000 0.252 89 T C 1.216 175.950 174.700 0.057 0.000 1.099 89 T CA 1.484 63.630 62.100 0.077 0.000 1.063 89 T CB -0.322 68.582 68.868 0.059 0.000 0.948 89 T HN 0.560 nan 8.240 nan 0.000 0.506 90 T N -1.386 113.189 114.554 0.036 0.000 3.170 90 T HA 0.743 5.092 4.350 -0.001 0.000 0.288 90 T C 0.131 174.857 174.700 0.043 0.000 0.992 90 T CA -0.096 62.026 62.100 0.036 0.000 0.909 90 T CB 0.295 69.176 68.868 0.023 0.000 1.133 90 T HN 0.555 nan 8.240 nan 0.000 0.530 91 A N 0.703 123.553 122.820 0.050 0.000 2.539 91 A HA 0.904 5.224 4.320 -0.001 0.000 0.296 91 A C -0.482 177.158 177.584 0.094 0.000 1.073 91 A CA -0.780 51.290 52.037 0.055 0.000 0.700 91 A CB 1.257 20.264 19.000 0.011 0.000 1.296 91 A HN 0.717 nan 8.150 nan 0.000 0.405 92 A N 0.894 123.783 122.820 0.116 0.000 2.506 92 A HA 0.523 4.843 4.320 -0.001 0.000 0.320 92 A C 0.011 177.709 177.584 0.190 0.000 1.424 92 A CA -0.207 51.924 52.037 0.157 0.000 1.044 92 A CB -1.062 18.041 19.000 0.172 0.000 1.140 92 A HN 0.891 nan 8.150 nan 0.000 0.538 93 c N 2.111 120.828 118.600 0.196 0.000 2.398 93 c HA 0.722 5.291 4.570 -0.001 0.000 0.364 93 c C 0.437 174.641 174.090 0.189 0.000 1.219 93 c CA -0.357 56.103 56.329 0.219 0.000 2.312 93 c CB 0.644 43.351 42.510 0.328 0.000 2.428 93 c HN 0.943 nan 8.230 nan 0.000 0.564 94 Q N 0.676 120.565 119.800 0.148 0.000 2.511 94 Q HA 0.833 5.173 4.340 -0.001 0.000 0.289 94 Q C -2.032 174.011 176.000 0.073 0.000 1.021 94 Q CA -0.752 55.120 55.803 0.115 0.000 0.785 94 Q CB 1.554 30.377 28.738 0.142 0.000 1.472 94 Q HN 0.395 nan 8.270 nan 0.000 0.411 95 V N 0.347 120.293 119.914 0.052 0.000 2.604 95 V HA 0.911 5.030 4.120 -0.001 0.000 0.305 95 V C -0.114 175.985 176.094 0.009 0.000 1.043 95 V CA 0.126 62.439 62.300 0.022 0.000 0.888 95 V CB 1.578 33.411 31.823 0.016 0.000 0.995 95 V HN 0.922 nan 8.190 nan 0.000 0.429 96 G N 3.366 112.155 108.800 -0.018 0.000 2.695 96 G HA2 0.767 4.727 3.960 -0.001 0.000 0.290 96 G HA3 0.767 4.727 3.960 -0.001 0.000 0.290 96 G C -2.096 172.772 174.900 -0.055 0.000 1.410 96 G CA -0.680 44.408 45.100 -0.020 0.000 0.844 96 G HN 0.519 nan 8.290 nan 0.000 0.478 97 L N 0.842 122.046 121.223 -0.032 0.000 2.381 97 L HA 0.801 5.141 4.340 -0.001 0.000 0.268 97 L C 0.175 177.093 176.870 0.080 0.000 0.997 97 L CA -0.628 54.207 54.840 -0.007 0.000 0.818 97 L CB 2.489 44.519 42.059 -0.049 0.000 1.310 97 L HN 0.812 nan 8.230 nan 0.000 0.416 98 S N -1.075 114.699 115.700 0.124 0.000 2.550 98 S HA 0.682 5.152 4.470 -0.001 0.000 0.270 98 S C -1.236 173.360 174.600 -0.007 0.000 1.145 98 S CA -1.088 57.179 58.200 0.112 0.000 0.852 98 S CB 1.908 65.091 63.200 -0.029 0.000 1.119 98 S HN 0.612 nan 8.310 nan 0.000 0.465 99 D N 1.299 121.588 120.400 -0.186 0.000 2.447 99 D HA 0.540 5.179 4.640 -0.001 0.000 0.265 99 D C 1.514 177.645 176.300 -0.282 0.000 1.250 99 D CA -0.219 53.478 54.000 -0.505 0.000 1.046 99 D CB -0.031 40.367 40.800 -0.671 0.000 1.095 99 D HN 0.706 nan 8.370 nan 0.000 0.555 100 A N -0.712 121.948 122.820 -0.268 0.000 2.125 100 A HA 0.114 4.434 4.320 -0.001 0.000 0.219 100 A C 1.948 179.441 177.584 -0.151 0.000 1.156 100 A CA 1.871 53.800 52.037 -0.181 0.000 0.671 100 A CB -1.024 17.887 19.000 -0.149 0.000 0.794 100 A HN 0.671 nan 8.150 nan 0.000 0.459 101 A N -2.167 120.566 122.820 -0.145 0.000 2.308 101 A HA 0.455 4.774 4.320 -0.001 0.000 0.217 101 A C 1.668 179.184 177.584 -0.113 0.000 1.216 101 A CA 1.016 52.987 52.037 -0.111 0.000 0.864 101 A CB -0.657 18.293 19.000 -0.083 0.000 0.902 101 A HN 1.788 nan 8.150 nan 0.000 0.499 102 G N -0.303 108.413 108.800 -0.140 0.000 2.159 102 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.256 102 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.256 102 G C -0.134 174.736 174.900 -0.050 0.000 0.977 102 G CA 0.181 45.200 45.100 -0.135 0.000 0.652 102 G HN 0.485 nan 8.290 nan 0.000 0.531 103 N N 0.787 119.470 118.700 -0.029 0.000 2.508 103 N HA 0.712 5.452 4.740 -0.001 0.000 0.285 103 N C 0.626 176.193 175.510 0.094 0.000 1.144 103 N CA 0.871 53.938 53.050 0.028 0.000 0.978 103 N CB 1.641 40.142 38.487 0.023 0.000 1.180 103 N HN 1.184 nan 8.380 nan 0.000 0.484 104 G N 0.050 108.917 108.800 0.111 0.000 2.324 104 G HA2 0.213 4.172 3.960 -0.001 0.000 0.293 104 G HA3 0.213 4.172 3.960 -0.001 0.000 0.293 104 G C -3.051 171.889 174.900 0.067 0.000 1.297 104 G CA -0.768 44.412 45.100 0.133 0.000 0.853 104 G HN 0.400 nan 8.290 nan 0.000 0.535 105 P HA 0.280 nan 4.420 nan 0.000 0.271 105 P C -0.125 177.200 177.300 0.041 0.000 1.244 105 P CA -0.078 63.031 63.100 0.016 0.000 0.793 105 P CB 0.530 32.216 31.700 -0.022 0.000 0.984 106 E N -0.522 119.704 120.200 0.045 0.000 2.398 106 E HA 0.289 4.639 4.350 -0.001 0.000 0.263 106 E C 0.852 177.496 176.600 0.072 0.000 1.046 106 E CA -0.228 56.215 56.400 0.073 0.000 0.908 106 E CB 0.278 30.012 29.700 0.056 0.000 0.963 106 E HN 0.520 nan 8.360 nan 0.000 0.431 107 G N 0.784 109.653 108.800 0.115 0.000 2.606 107 G HA2 0.301 4.261 3.960 -0.001 0.000 0.252 107 G HA3 0.301 4.261 3.960 -0.001 0.000 0.252 107 G C -0.536 174.415 174.900 0.086 0.000 1.206 107 G CA -0.559 44.600 45.100 0.099 0.000 0.861 107 G HN 0.294 nan 8.290 nan 0.000 0.561 108 V N 0.991 120.942 119.914 0.062 0.000 2.417 108 V HA 0.567 4.687 4.120 -0.001 0.000 0.291 108 V C 0.785 176.915 176.094 0.060 0.000 1.024 108 V CA -0.844 61.484 62.300 0.047 0.000 0.861 108 V CB 0.990 32.824 31.823 0.018 0.000 0.985 108 V HN 1.061 nan 8.190 nan 0.000 0.436 109 A N 6.763 129.622 122.820 0.065 0.000 2.477 109 A HA 0.658 4.978 4.320 -0.001 0.000 0.246 109 A C -0.121 177.484 177.584 0.036 0.000 1.078 109 A CA 0.036 52.116 52.037 0.072 0.000 0.770 109 A CB -0.115 18.925 19.000 0.065 0.000 1.011 109 A HN 0.986 nan 8.150 nan 0.000 0.494 110 I N -0.745 119.851 120.570 0.042 0.000 2.892 110 I HA 0.847 5.016 4.170 -0.001 0.000 0.306 110 I C -0.257 175.843 176.117 -0.028 0.000 1.078 110 I CA -0.710 60.567 61.300 -0.038 0.000 1.032 110 I CB 2.358 40.301 38.000 -0.095 0.000 1.229 110 I HN 0.467 nan 8.210 nan 0.000 0.435 111 S N 1.995 117.609 115.700 -0.144 0.000 2.541 111 S HA 0.637 5.106 4.470 -0.001 0.000 0.280 111 S C -0.704 173.752 174.600 -0.239 0.000 1.112 111 S CA -0.472 57.691 58.200 -0.062 0.000 0.925 111 S CB 1.203 64.400 63.200 -0.005 0.000 1.067 111 S HN 0.592 nan 8.310 nan 0.000 0.479 112 F N 2.039 122.015 119.950 0.044 0.000 2.653 112 F HA 0.393 4.920 4.527 -0.000 0.000 0.304 112 F C 1.301 177.121 175.800 0.033 0.000 1.092 112 F CA -0.592 57.433 58.000 0.042 0.000 1.279 112 F CB 0.215 39.246 39.000 0.051 0.000 1.044 112 F HN 0.412 nan 8.300 nan 0.000 0.564 113 N N 0.000 118.793 118.700 0.155 0.000 1.763 113 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 113 N CA 0.000 53.112 53.050 0.104 0.000 0.885 113 N CB 0.000 38.533 38.487 0.076 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667