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 2v4i_1_C DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEML DATA SEQUENCE IASTGVIGRQ YPMESIREHL KTLEWPAGEG GFDRAARAIM TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGMLEP DMA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.826 174.700 0.209 0.000 1.109 8 T CA 0.000 62.212 62.100 0.186 0.000 1.349 8 T CB 0.000 68.942 68.868 0.123 0.000 0.612 9 P HA 0.506 nan 4.420 nan 0.000 0.281 9 P C -0.298 177.256 177.300 0.425 0.000 1.252 9 P CA -0.396 62.935 63.100 0.385 0.000 0.778 9 P CB 0.468 32.452 31.700 0.473 0.000 0.895 10 R N 2.277 122.934 120.500 0.261 0.000 2.570 10 R HA 0.301 4.643 4.340 0.002 0.000 0.277 10 R C 1.443 177.734 176.300 -0.016 0.000 1.039 10 R CA 0.641 56.813 56.100 0.119 0.000 1.065 10 R CB -1.058 29.278 30.300 0.060 0.000 0.964 10 R HN 0.877 nan 8.270 nan 0.000 0.428 11 G N 1.998 110.757 108.800 -0.067 0.000 2.221 11 G HA2 -0.280 3.682 3.960 0.002 0.000 0.265 11 G HA3 -0.280 3.682 3.960 0.002 0.000 0.265 11 G C -0.549 174.102 174.900 -0.415 0.000 1.041 11 G CA -0.071 44.899 45.100 -0.217 0.000 0.807 11 G HN 0.427 nan 8.290 nan 0.000 0.502 12 F N -0.085 119.927 119.950 0.102 0.000 2.496 12 F HA 0.562 5.090 4.527 0.002 0.000 0.341 12 F C 0.587 176.367 175.800 -0.034 0.000 1.134 12 F CA -0.884 57.166 58.000 0.083 0.000 0.968 12 F CB 1.769 40.881 39.000 0.187 0.000 1.205 12 F HN 0.316 nan 8.300 nan 0.000 0.436 13 V N 1.095 121.096 119.914 0.145 0.000 2.973 13 V HA 0.876 4.997 4.120 0.002 0.000 0.314 13 V C -0.667 175.388 176.094 -0.065 0.000 1.066 13 V CA -0.877 61.451 62.300 0.047 0.000 1.021 13 V CB 1.886 33.795 31.823 0.143 0.000 1.076 13 V HN 0.353 nan 8.190 nan 0.000 0.462 14 V N 2.363 122.220 119.914 -0.094 0.000 2.488 14 V HA 0.396 4.517 4.120 0.002 0.000 0.293 14 V C -0.721 175.375 176.094 0.004 0.000 1.027 14 V CA -0.382 61.854 62.300 -0.106 0.000 0.862 14 V CB 1.081 32.760 31.823 -0.239 0.000 1.008 14 V HN 1.198 nan 8.190 nan 0.000 0.428 15 H N 3.231 122.277 119.070 -0.040 0.000 2.467 15 H HA 0.800 5.357 4.556 0.002 0.000 0.331 15 H C -0.079 175.280 175.328 0.050 0.000 1.120 15 H CA 0.387 56.444 56.048 0.014 0.000 1.270 15 H CB 1.730 31.507 29.762 0.025 0.000 1.466 15 H HN 0.779 nan 8.280 nan 0.000 0.504 16 T N 2.418 116.601 114.554 -0.617 0.000 2.982 16 T HA 0.756 5.107 4.350 0.002 0.000 0.321 16 T C -1.374 173.078 174.700 -0.414 0.000 1.229 16 T CA -0.197 61.682 62.100 -0.368 0.000 1.044 16 T CB 1.104 69.881 68.868 -0.152 0.000 1.184 16 T HN 1.079 nan 8.240 nan 0.000 0.477 17 A N 3.257 125.949 122.820 -0.215 0.000 2.590 17 A HA 0.777 5.098 4.320 0.002 0.000 0.296 17 A C -3.426 174.045 177.584 -0.189 0.000 1.050 17 A CA -1.368 50.548 52.037 -0.202 0.000 0.697 17 A CB 1.052 19.921 19.000 -0.217 0.000 1.277 17 A HN 0.644 nan 8.150 nan 0.000 0.411 18 P HA 0.344 nan 4.420 nan 0.000 0.271 18 P C 0.278 177.446 177.300 -0.220 0.000 1.226 18 P CA 0.195 63.215 63.100 -0.134 0.000 0.765 18 P CB 0.980 32.628 31.700 -0.087 0.000 0.835 19 V N 2.071 121.891 119.914 -0.158 0.000 3.432 19 V HA 0.308 4.429 4.120 0.002 0.000 0.298 19 V C 1.438 177.492 176.094 -0.066 0.000 1.464 19 V CA 0.535 62.730 62.300 -0.175 0.000 1.046 19 V CB -0.220 31.486 31.823 -0.196 0.000 0.887 19 V HN 0.830 nan 8.190 nan 0.000 0.441 20 G N 1.124 109.903 108.800 -0.034 0.000 2.149 20 G HA2 -0.245 3.717 3.960 0.002 0.000 0.235 20 G HA3 -0.245 3.717 3.960 0.002 0.000 0.235 20 G C 0.576 175.490 174.900 0.024 0.000 1.018 20 G CA 0.460 45.556 45.100 -0.006 0.000 0.728 20 G HN 0.447 nan 8.290 nan 0.000 0.508 21 L N -0.472 120.776 121.223 0.042 0.000 2.450 21 L HA 0.382 4.723 4.340 0.002 0.000 0.224 21 L C 1.574 178.479 176.870 0.058 0.000 1.149 21 L CA 1.523 56.409 54.840 0.077 0.000 0.816 21 L CB -0.148 41.972 42.059 0.102 0.000 0.932 21 L HN 0.797 nan 8.230 nan 0.000 0.449 22 A N -1.793 121.048 122.820 0.035 0.000 2.547 22 A HA 0.512 4.833 4.320 0.002 0.000 0.297 22 A C -0.495 177.098 177.584 0.014 0.000 1.056 22 A CA -0.110 51.942 52.037 0.025 0.000 0.688 22 A CB 0.539 19.552 19.000 0.023 0.000 1.282 22 A HN 0.063 nan 8.150 nan 0.000 0.400 23 D N 1.440 121.847 120.400 0.012 0.000 2.671 23 D HA 0.389 5.031 4.640 0.002 0.000 0.228 23 D C 0.090 176.392 176.300 0.003 0.000 1.102 23 D CA 0.486 54.489 54.000 0.006 0.000 1.044 23 D CB -0.368 40.436 40.800 0.007 0.000 1.113 23 D HN 0.572 nan 8.370 nan 0.000 0.480 24 D N -2.173 118.228 120.400 0.000 0.000 2.525 24 D HA 0.238 4.879 4.640 0.002 0.000 0.231 24 D C 1.599 177.895 176.300 -0.006 0.000 1.216 24 D CA 0.677 54.676 54.000 -0.002 0.000 0.813 24 D CB -0.197 40.603 40.800 0.000 0.000 1.108 24 D HN 0.743 nan 8.370 nan 0.000 0.524 25 G N 0.773 109.568 108.800 -0.010 0.000 2.189 25 G HA2 -0.343 3.618 3.960 0.002 0.000 0.267 25 G HA3 -0.343 3.618 3.960 0.002 0.000 0.267 25 G C 0.411 175.299 174.900 -0.020 0.000 0.975 25 G CA 0.255 45.345 45.100 -0.017 0.000 0.644 25 G HN 0.513 nan 8.290 nan 0.000 0.537 26 R N 0.985 121.476 120.500 -0.015 0.000 2.582 26 R HA 0.251 4.592 4.340 0.002 0.000 0.271 26 R C -0.603 175.684 176.300 -0.022 0.000 1.078 26 R CA -0.387 55.704 56.100 -0.015 0.000 1.127 26 R CB 0.118 30.413 30.300 -0.008 0.000 1.038 26 R HN 0.117 nan 8.270 nan 0.000 0.500 27 D N 2.390 122.775 120.400 -0.026 0.000 2.389 27 D HA -0.025 4.616 4.640 0.002 0.000 0.263 27 D C 0.357 176.651 176.300 -0.010 0.000 1.255 27 D CA 0.564 54.545 54.000 -0.031 0.000 0.914 27 D CB 0.646 41.422 40.800 -0.039 0.000 1.116 27 D HN 0.424 nan 8.370 nan 0.000 0.502 28 D N 1.353 121.758 120.400 0.008 0.000 2.520 28 D HA 0.037 4.678 4.640 0.002 0.000 0.223 28 D C -0.239 176.102 176.300 0.068 0.000 1.186 28 D CA -0.442 53.576 54.000 0.029 0.000 0.821 28 D CB -0.470 40.349 40.800 0.032 0.000 1.072 28 D HN 0.246 nan 8.370 nan 0.000 0.518 29 F N 1.214 121.106 119.950 -0.096 0.000 2.499 29 F HA 0.575 5.103 4.527 0.002 0.000 0.333 29 F C -1.128 174.653 175.800 -0.033 0.000 1.138 29 F CA -0.175 57.781 58.000 -0.074 0.000 0.945 29 F CB 2.055 40.976 39.000 -0.131 0.000 1.181 29 F HN -0.301 nan 8.300 nan 0.000 0.435 30 T N 5.339 119.766 114.554 -0.212 0.000 2.893 30 T HA 0.678 5.029 4.350 0.002 0.000 0.293 30 T C -1.320 173.335 174.700 -0.076 0.000 1.027 30 T CA -0.645 61.431 62.100 -0.040 0.000 0.988 30 T CB 2.020 70.853 68.868 -0.057 0.000 1.043 30 T HN 0.311 nan 8.240 nan 0.000 0.461 31 V N 3.242 123.231 119.914 0.125 0.000 2.638 31 V HA 0.660 4.781 4.120 0.002 0.000 0.306 31 V C -1.001 175.112 176.094 0.032 0.000 1.052 31 V CA -0.914 61.409 62.300 0.039 0.000 0.885 31 V CB 1.867 33.708 31.823 0.030 0.000 0.999 31 V HN 0.731 nan 8.190 nan 0.000 0.424 32 L N 3.904 125.133 121.223 0.011 0.000 2.346 32 L HA 1.017 5.358 4.340 0.002 0.000 0.276 32 L C -0.172 176.736 176.870 0.062 0.000 1.006 32 L CA -0.157 54.706 54.840 0.039 0.000 0.817 32 L CB 1.567 43.680 42.059 0.090 0.000 1.272 32 L HN 0.925 nan 8.230 nan 0.000 0.421 33 A N 2.698 125.579 122.820 0.102 0.000 2.547 33 A HA 0.655 4.977 4.320 0.002 0.000 0.297 33 A C -1.149 176.588 177.584 0.255 0.000 1.056 33 A CA -0.429 51.682 52.037 0.123 0.000 0.688 33 A CB 1.618 20.536 19.000 -0.138 0.000 1.282 33 A HN 0.686 nan 8.150 nan 0.000 0.400 34 S N 0.695 116.525 115.700 0.216 0.000 2.489 34 S HA 0.369 4.840 4.470 0.002 0.000 0.277 34 S C 1.537 176.216 174.600 0.132 0.000 1.230 34 S CA 0.312 58.468 58.200 -0.074 0.000 1.053 34 S CB 0.310 63.369 63.200 -0.234 0.000 0.955 34 S HN 1.415 nan 8.310 nan 0.000 0.488 35 T N 2.788 117.387 114.554 0.075 0.000 2.977 35 T HA 0.150 4.501 4.350 0.002 0.000 0.271 35 T C 0.656 175.300 174.700 -0.094 0.000 1.105 35 T CA 0.723 62.816 62.100 -0.011 0.000 1.116 35 T CB -0.237 68.552 68.868 -0.131 0.000 0.878 35 T HN 0.731 nan 8.240 nan 0.000 0.509 36 A N 1.618 124.381 122.820 -0.095 0.000 2.356 36 A HA 0.745 5.066 4.320 0.002 0.000 0.323 36 A C -2.879 174.687 177.584 -0.030 0.000 1.119 36 A CA -2.526 49.462 52.037 -0.082 0.000 0.790 36 A CB 0.988 19.921 19.000 -0.111 0.000 1.273 36 A HN 0.092 nan 8.150 nan 0.000 0.452 37 P HA 0.302 nan 4.420 nan 0.000 0.265 37 P C -0.568 176.750 177.300 0.030 0.000 1.187 37 P CA 0.641 63.756 63.100 0.024 0.000 0.766 37 P CB 0.727 32.437 31.700 0.018 0.000 0.820 38 A N 1.818 124.676 122.820 0.062 0.000 2.486 38 A HA 0.630 4.951 4.320 0.002 0.000 0.300 38 A C -0.372 177.266 177.584 0.089 0.000 1.048 38 A CA -0.501 51.590 52.037 0.090 0.000 0.696 38 A CB 0.847 19.939 19.000 0.154 0.000 1.278 38 A HN 0.495 nan 8.150 nan 0.000 0.405 39 T N -0.332 114.272 114.554 0.084 0.000 2.851 39 T HA 0.482 4.833 4.350 0.002 0.000 0.298 39 T C -0.070 174.679 174.700 0.082 0.000 0.977 39 T CA -0.436 61.707 62.100 0.072 0.000 1.126 39 T CB 1.056 69.958 68.868 0.056 0.000 0.916 39 T HN 1.365 nan 8.240 nan 0.000 0.529 40 V N 2.665 122.623 119.914 0.074 0.000 2.555 40 V HA 0.678 4.799 4.120 0.002 0.000 0.302 40 V C -0.537 175.586 176.094 0.049 0.000 1.038 40 V CA -0.480 61.862 62.300 0.071 0.000 0.887 40 V CB 2.117 33.992 31.823 0.088 0.000 0.991 40 V HN 1.156 nan 8.190 nan 0.000 0.434 41 S N 4.644 120.358 115.700 0.024 0.000 2.513 41 S HA 0.975 5.447 4.470 0.002 0.000 0.299 41 S C -0.509 174.060 174.600 -0.051 0.000 1.087 41 S CA -0.205 57.992 58.200 -0.004 0.000 1.012 41 S CB 1.738 64.927 63.200 -0.018 0.000 1.044 41 S HN 1.482 nan 8.310 nan 0.000 0.485 42 A N 1.419 124.181 122.820 -0.098 0.000 2.577 42 A HA 0.751 5.073 4.320 0.002 0.000 0.297 42 A C -1.081 176.218 177.584 -0.476 0.000 1.060 42 A CA -0.835 51.014 52.037 -0.314 0.000 0.697 42 A CB 0.957 19.822 19.000 -0.225 0.000 1.281 42 A HN 1.378 nan 8.150 nan 0.000 0.402 43 V N -0.989 118.462 119.914 -0.771 0.000 2.925 43 V HA 0.995 5.116 4.120 0.002 0.000 0.311 43 V C -0.998 174.590 176.094 -0.843 0.000 1.104 43 V CA -0.998 60.955 62.300 -0.578 0.000 0.954 43 V CB 1.288 32.966 31.823 -0.242 0.000 1.022 43 V HN 0.863 nan 8.190 nan 0.000 0.427 44 F N -0.071 119.882 119.950 0.005 0.000 2.620 44 F HA 0.745 5.273 4.527 0.002 0.000 0.320 44 F C 0.803 176.608 175.800 0.008 0.000 1.069 44 F CA -0.725 57.279 58.000 0.006 0.000 0.953 44 F CB 1.867 40.872 39.000 0.008 0.000 1.322 44 F HN 0.776 nan 8.300 nan 0.000 0.479 45 T N 0.040 114.718 114.554 0.208 0.000 2.785 45 T HA 0.096 4.447 4.350 0.002 0.000 0.341 45 T C 0.728 175.499 174.700 0.118 0.000 1.093 45 T CA 0.409 62.583 62.100 0.123 0.000 1.103 45 T CB 0.355 69.284 68.868 0.101 0.000 1.011 45 T HN 0.703 nan 8.240 nan 0.000 0.549 46 R N 1.119 121.667 120.500 0.080 0.000 2.600 46 R HA 0.240 4.581 4.340 0.002 0.000 0.392 46 R C 0.567 176.898 176.300 0.053 0.000 1.032 46 R CA -0.263 55.875 56.100 0.062 0.000 1.139 46 R CB 0.415 30.747 30.300 0.053 0.000 1.400 46 R HN 0.622 nan 8.270 nan 0.000 0.566 47 S N 0.708 116.446 115.700 0.064 0.000 2.553 47 S HA -0.077 4.395 4.470 0.002 0.000 0.293 47 S C 1.311 175.952 174.600 0.068 0.000 1.296 47 S CA 0.149 58.397 58.200 0.080 0.000 1.046 47 S CB 0.562 63.823 63.200 0.101 0.000 0.810 47 S HN 0.289 nan 8.310 nan 0.000 0.505 48 R N 2.561 123.113 120.500 0.086 0.000 2.275 48 R HA 0.063 4.405 4.340 0.002 0.000 0.199 48 R C 0.437 176.700 176.300 -0.061 0.000 0.989 48 R CA 0.707 56.816 56.100 0.015 0.000 1.016 48 R CB -0.245 30.070 30.300 0.025 0.000 0.918 48 R HN 0.677 nan 8.270 nan 0.000 0.473 49 F N 0.775 120.722 119.950 -0.005 0.000 2.647 49 F HA 0.337 4.864 4.527 -0.001 0.000 0.300 49 F C 0.719 176.512 175.800 -0.011 0.000 1.106 49 F CA -0.646 57.349 58.000 -0.009 0.000 1.313 49 F CB 0.374 39.369 39.000 -0.009 0.000 1.007 49 F HN -0.150 nan 8.300 nan 0.000 0.536 50 A N 1.035 123.911 122.820 0.095 0.000 2.561 50 A HA 0.383 4.704 4.320 0.002 0.000 0.251 50 A C 1.099 178.698 177.584 0.025 0.000 1.062 50 A CA 0.553 52.624 52.037 0.056 0.000 0.761 50 A CB -0.603 18.413 19.000 0.026 0.000 0.986 50 A HN 0.406 nan 8.150 nan 0.000 0.510 51 G N 3.010 111.828 108.800 0.031 0.000 2.634 51 G HA2 0.399 4.361 3.960 0.002 0.000 0.255 51 G HA3 0.399 4.361 3.960 0.002 0.000 0.255 51 G C -1.266 173.622 174.900 -0.020 0.000 1.205 51 G CA -0.811 44.294 45.100 0.008 0.000 0.884 51 G HN 0.476 nan 8.290 nan 0.000 0.549 52 P HA -0.130 nan 4.420 nan 0.000 0.216 52 P C 2.206 179.484 177.300 -0.037 0.000 1.153 52 P CA 1.737 64.818 63.100 -0.032 0.000 0.858 52 P CB 0.103 31.790 31.700 -0.021 0.000 0.789 53 S N -0.549 115.141 115.700 -0.017 0.000 2.365 53 S HA -0.152 4.320 4.470 0.002 0.000 0.225 53 S C 2.029 176.577 174.600 -0.087 0.000 1.039 53 S CA 1.538 59.728 58.200 -0.017 0.000 1.033 53 S CB -1.437 61.779 63.200 0.027 0.000 0.887 53 S HN -0.025 nan 8.310 nan 0.000 0.447 54 V N 1.652 121.506 119.914 -0.100 0.000 2.287 54 V HA -0.178 3.943 4.120 0.002 0.000 0.248 54 V C 2.348 178.235 176.094 -0.346 0.000 1.053 54 V CA 1.598 63.761 62.300 -0.229 0.000 1.027 54 V CB -0.892 30.865 31.823 -0.110 0.000 0.646 54 V HN 0.359 nan 8.190 nan 0.000 0.447 55 V N -0.008 119.788 119.914 -0.196 0.000 2.255 55 V HA -0.300 3.821 4.120 0.002 0.000 0.247 55 V C 2.310 178.297 176.094 -0.178 0.000 1.051 55 V CA 2.297 64.495 62.300 -0.170 0.000 1.018 55 V CB -0.696 31.067 31.823 -0.099 0.000 0.641 55 V HN 0.450 nan 8.190 nan 0.000 0.445 56 L N -0.784 120.356 121.223 -0.139 0.000 2.017 56 L HA -0.214 4.127 4.340 0.002 0.000 0.208 56 L C 2.731 179.516 176.870 -0.142 0.000 1.073 56 L CA 1.711 56.489 54.840 -0.104 0.000 0.745 56 L CB -1.001 41.024 42.059 -0.057 0.000 0.894 56 L HN 0.371 nan 8.230 nan 0.000 0.432 57 C N -0.106 119.059 119.300 -0.226 0.000 2.398 57 C HA -0.184 4.278 4.460 0.002 0.000 0.276 57 C C 2.989 177.781 174.990 -0.329 0.000 1.222 57 C CA 0.783 59.640 59.018 -0.267 0.000 1.746 57 C CB -1.059 26.419 27.740 -0.438 0.000 2.039 57 C HN 0.433 nan 8.230 nan 0.000 0.470 58 R N 0.678 120.837 120.500 -0.568 0.000 2.094 58 R HA -0.188 4.153 4.340 0.002 0.000 0.239 58 R C 2.122 178.370 176.300 -0.087 0.000 1.137 58 R CA 1.910 57.827 56.100 -0.305 0.000 0.943 58 R CB -0.532 29.607 30.300 -0.269 0.000 0.850 58 R HN 0.687 nan 8.270 nan 0.000 0.433 59 E N 0.406 120.551 120.200 -0.091 0.000 2.049 59 E HA -0.223 4.128 4.350 0.002 0.000 0.198 59 E C 2.032 178.629 176.600 -0.005 0.000 1.007 59 E CA 1.427 57.806 56.400 -0.036 0.000 0.809 59 E CB -0.244 29.433 29.700 -0.039 0.000 0.749 59 E HN 0.395 nan 8.360 nan 0.000 0.450 60 A N 1.089 123.905 122.820 -0.006 0.000 2.076 60 A HA -0.136 4.185 4.320 0.002 0.000 0.220 60 A C 2.321 179.939 177.584 0.057 0.000 1.160 60 A CA 1.554 53.606 52.037 0.025 0.000 0.653 60 A CB -0.527 18.489 19.000 0.027 0.000 0.801 60 A HN 0.256 nan 8.150 nan 0.000 0.455 61 V N -4.288 115.674 119.914 0.079 0.000 3.542 61 V HA 0.525 4.647 4.120 0.002 0.000 0.296 61 V C 1.878 178.024 176.094 0.086 0.000 1.364 61 V CA 0.626 62.993 62.300 0.112 0.000 1.118 61 V CB -0.785 31.157 31.823 0.199 0.000 0.972 61 V HN 0.425 nan 8.190 nan 0.000 0.430 62 A N 2.686 125.541 122.820 0.060 0.000 1.851 62 A HA -0.245 4.076 4.320 0.002 0.000 0.216 62 A C 1.929 179.538 177.584 0.042 0.000 1.195 62 A CA 2.251 54.316 52.037 0.046 0.000 0.622 62 A CB -0.936 18.081 19.000 0.029 0.000 0.831 62 A HN 0.764 nan 8.150 nan 0.000 0.444 63 D N -1.892 118.531 120.400 0.039 0.000 2.348 63 D HA 0.208 4.850 4.640 0.002 0.000 0.216 63 D C 1.230 177.553 176.300 0.039 0.000 0.970 63 D CA 1.254 55.275 54.000 0.035 0.000 0.889 63 D CB -0.737 40.082 40.800 0.031 0.000 0.912 63 D HN 1.069 nan 8.370 nan 0.000 0.524 64 G N -0.480 108.349 108.800 0.048 0.000 2.157 64 G HA2 -0.289 3.673 3.960 0.002 0.000 0.248 64 G HA3 -0.289 3.673 3.960 0.002 0.000 0.248 64 G C -0.014 174.919 174.900 0.054 0.000 0.979 64 G CA 0.194 45.324 45.100 0.050 0.000 0.650 64 G HN 0.590 nan 8.290 nan 0.000 0.529 65 Q N 0.098 119.932 119.800 0.055 0.000 2.325 65 Q HA 0.805 5.147 4.340 0.002 0.000 0.270 65 Q C -0.196 175.844 176.000 0.066 0.000 1.020 65 Q CA 0.553 56.390 55.803 0.057 0.000 0.785 65 Q CB 1.699 30.465 28.738 0.047 0.000 1.259 65 Q HN 1.499 nan 8.270 nan 0.000 0.452 66 A N 3.362 126.229 122.820 0.078 0.000 2.597 66 A HA 0.640 4.962 4.320 0.002 0.000 0.292 66 A C -0.816 176.832 177.584 0.107 0.000 1.057 66 A CA -0.585 51.504 52.037 0.087 0.000 0.674 66 A CB 1.324 20.380 19.000 0.093 0.000 1.278 66 A HN 0.781 nan 8.150 nan 0.000 0.416 67 R N -0.002 120.565 120.500 0.112 0.000 2.492 67 R HA 0.357 4.698 4.340 0.002 0.000 0.219 67 R C 0.857 177.253 176.300 0.160 0.000 0.886 67 R CA 0.714 56.899 56.100 0.141 0.000 1.003 67 R CB 1.461 31.843 30.300 0.137 0.000 1.345 67 R HN 0.961 nan 8.270 nan 0.000 0.631 68 G N -0.126 108.740 108.800 0.111 0.000 2.921 68 G HA2 0.555 4.516 3.960 0.002 0.000 0.291 68 G HA3 0.555 4.516 3.960 0.002 0.000 0.291 68 G C -1.777 173.160 174.900 0.062 0.000 1.370 68 G CA -0.321 44.831 45.100 0.086 0.000 0.847 68 G HN -0.055 nan 8.290 nan 0.000 0.532 69 V N -0.611 119.323 119.914 0.033 0.000 2.852 69 V HA 0.592 4.714 4.120 0.002 0.000 0.300 69 V C -1.244 174.828 176.094 -0.037 0.000 1.205 69 V CA -0.716 61.593 62.300 0.015 0.000 0.940 69 V CB 1.531 33.380 31.823 0.042 0.000 1.047 69 V HN 1.077 nan 8.190 nan 0.000 0.429 70 V N 7.683 127.550 119.914 -0.078 0.000 2.439 70 V HA 0.768 4.889 4.120 0.002 0.000 0.282 70 V C -0.689 175.272 176.094 -0.221 0.000 1.039 70 V CA 0.182 62.365 62.300 -0.196 0.000 0.913 70 V CB 1.737 33.421 31.823 -0.232 0.000 0.983 70 V HN 0.814 nan 8.190 nan 0.000 0.460 71 V N 7.820 127.553 119.914 -0.302 0.000 2.409 71 V HA 0.471 4.592 4.120 0.002 0.000 0.290 71 V C -0.631 175.300 176.094 -0.272 0.000 1.017 71 V CA -0.589 61.591 62.300 -0.200 0.000 0.841 71 V CB 1.361 33.126 31.823 -0.097 0.000 1.003 71 V HN 0.747 nan 8.190 nan 0.000 0.426 72 L N 4.285 125.397 121.223 -0.185 0.000 2.309 72 L HA 0.907 5.249 4.340 0.002 0.000 0.282 72 L C 0.418 177.293 176.870 0.010 0.000 1.036 72 L CA -0.142 54.632 54.840 -0.110 0.000 0.806 72 L CB 1.517 43.527 42.059 -0.081 0.000 1.220 72 L HN 0.721 nan 8.230 nan 0.000 0.429 73 A N 2.120 124.954 122.820 0.023 0.000 2.356 73 A HA 0.882 5.204 4.320 0.002 0.000 0.323 73 A C 0.320 177.939 177.584 0.059 0.000 1.119 73 A CA -0.590 51.470 52.037 0.038 0.000 0.790 73 A CB 0.911 19.921 19.000 0.017 0.000 1.273 73 A HN 0.735 nan 8.150 nan 0.000 0.452 74 R N -0.663 119.869 120.500 0.054 0.000 3.908 74 R HA -0.121 4.220 4.340 0.002 0.000 0.381 74 R C -0.472 175.873 176.300 0.074 0.000 1.135 74 R CA 1.258 57.390 56.100 0.053 0.000 0.990 74 R CB -2.046 28.281 30.300 0.045 0.000 1.557 74 R HN 0.796 nan 8.270 nan 0.000 0.535 75 N N -1.110 117.651 118.700 0.100 0.000 2.600 75 N HA 0.452 5.194 4.740 0.002 0.000 0.272 75 N C -0.051 175.512 175.510 0.088 0.000 1.095 75 N CA 0.348 53.457 53.050 0.098 0.000 0.993 75 N CB 1.487 40.076 38.487 0.169 0.000 1.603 75 N HN 0.055 nan 8.380 nan 0.000 0.526 76 A N 3.011 125.841 122.820 0.017 0.000 2.123 76 A HA 0.077 4.399 4.320 0.002 0.000 0.214 76 A C 0.807 178.362 177.584 -0.048 0.000 1.152 76 A CA 0.685 52.728 52.037 0.010 0.000 0.728 76 A CB -0.500 18.503 19.000 0.005 0.000 0.814 76 A HN 0.829 nan 8.150 nan 0.000 0.464 77 N N -0.834 117.762 118.700 -0.172 0.000 2.642 77 N HA -0.141 4.600 4.740 0.002 0.000 0.269 77 N C -0.954 174.472 175.510 -0.139 0.000 1.073 77 N CA 0.914 53.774 53.050 -0.316 0.000 0.748 77 N CB -1.324 36.808 38.487 -0.592 0.000 0.894 77 N HN 0.192 nan 8.380 nan 0.000 0.548 78 V N 0.815 120.683 119.914 -0.076 0.000 2.823 78 V HA 0.826 4.948 4.120 0.002 0.000 0.312 78 V C 0.792 176.898 176.094 0.020 0.000 1.072 78 V CA -0.561 61.737 62.300 -0.005 0.000 0.937 78 V CB 1.559 33.396 31.823 0.024 0.000 1.013 78 V HN 0.783 nan 8.190 nan 0.000 0.430 79 A N 2.816 125.689 122.820 0.087 0.000 2.415 79 A HA -0.157 4.164 4.320 0.002 0.000 0.292 79 A C 0.878 178.481 177.584 0.033 0.000 1.452 79 A CA 1.256 53.361 52.037 0.115 0.000 0.750 79 A CB -1.687 17.413 19.000 0.167 0.000 1.099 79 A HN 1.514 nan 8.150 nan 0.000 0.391 80 T N -2.228 112.322 114.554 -0.005 0.000 3.084 80 T HA 0.534 4.886 4.350 0.002 0.000 0.270 80 T C 1.880 176.567 174.700 -0.021 0.000 1.008 80 T CA 1.020 63.099 62.100 -0.034 0.000 0.900 80 T CB 0.170 68.982 68.868 -0.093 0.000 1.084 80 T HN 2.557 nan 8.240 nan 0.000 0.538 81 G N 2.124 110.920 108.800 -0.008 0.000 2.569 81 G HA2 -0.241 3.721 3.960 0.002 0.000 0.259 81 G HA3 -0.241 3.721 3.960 0.002 0.000 0.259 81 G C 0.422 175.313 174.900 -0.015 0.000 1.263 81 G CA -0.019 45.076 45.100 -0.009 0.000 0.928 81 G HN 0.525 nan 8.290 nan 0.000 0.572 82 L N 0.697 121.913 121.223 -0.011 0.000 2.056 82 L HA 0.104 4.445 4.340 0.002 0.000 0.207 82 L C 2.691 179.559 176.870 -0.003 0.000 1.078 82 L CA 3.070 57.905 54.840 -0.009 0.000 0.749 82 L CB -0.841 41.214 42.059 -0.006 0.000 0.901 82 L HN 0.882 nan 8.230 nan 0.000 0.433 83 E N -0.885 119.314 120.200 -0.001 0.000 2.130 83 E HA -0.221 4.131 4.350 0.002 0.000 0.196 83 E C 2.024 178.625 176.600 0.003 0.000 0.998 83 E CA 1.299 57.703 56.400 0.006 0.000 0.806 83 E CB -0.477 29.227 29.700 0.006 0.000 0.738 83 E HN 0.614 nan 8.360 nan 0.000 0.459 84 G N 0.262 109.050 108.800 -0.021 0.000 2.421 84 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 84 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 84 G C 1.219 176.106 174.900 -0.022 0.000 1.143 84 G CA 0.639 45.708 45.100 -0.052 0.000 0.784 84 G HN 0.326 nan 8.290 nan 0.000 0.541 85 E N 0.656 120.850 120.200 -0.011 0.000 2.028 85 E HA -0.100 4.252 4.350 0.002 0.000 0.191 85 E C 2.346 178.958 176.600 0.020 0.000 0.988 85 E CA 1.081 57.480 56.400 -0.001 0.000 0.799 85 E CB -0.144 29.550 29.700 -0.009 0.000 0.755 85 E HN 0.513 nan 8.360 nan 0.000 0.447 86 E N 0.954 121.168 120.200 0.023 0.000 2.038 86 E HA -0.199 4.153 4.350 0.002 0.000 0.195 86 E C 1.998 178.635 176.600 0.063 0.000 1.000 86 E CA 1.134 57.555 56.400 0.035 0.000 0.803 86 E CB -0.096 29.622 29.700 0.029 0.000 0.750 86 E HN 0.144 nan 8.360 nan 0.000 0.448 87 N N 0.535 119.287 118.700 0.088 0.000 2.137 87 N HA -0.192 4.549 4.740 0.002 0.000 0.190 87 N C 1.588 177.219 175.510 0.202 0.000 1.017 87 N CA 1.381 54.531 53.050 0.168 0.000 0.859 87 N CB -0.422 38.211 38.487 0.243 0.000 1.002 87 N HN 0.198 nan 8.380 nan 0.000 0.428 88 A N 1.608 124.520 122.820 0.154 0.000 1.873 88 A HA -0.123 4.198 4.320 0.002 0.000 0.215 88 A C 2.225 179.861 177.584 0.086 0.000 1.186 88 A CA 1.248 53.369 52.037 0.139 0.000 0.616 88 A CB -0.363 18.682 19.000 0.075 0.000 0.823 88 A HN 0.294 nan 8.150 nan 0.000 0.442 89 R N -0.404 120.130 120.500 0.057 0.000 2.070 89 R HA -0.154 4.187 4.340 0.002 0.000 0.233 89 R C 2.306 178.632 176.300 0.044 0.000 1.137 89 R CA 1.468 57.591 56.100 0.038 0.000 0.945 89 R CB -0.596 29.719 30.300 0.025 0.000 0.845 89 R HN 0.792 nan 8.270 nan 0.000 0.430 90 E N 1.157 121.389 120.200 0.053 0.000 2.065 90 E HA -0.213 4.138 4.350 0.002 0.000 0.201 90 E C 1.965 178.597 176.600 0.052 0.000 1.016 90 E CA 1.917 58.347 56.400 0.049 0.000 0.818 90 E CB 0.033 29.767 29.700 0.057 0.000 0.749 90 E HN 0.128 nan 8.360 nan 0.000 0.453 91 V N 1.393 121.350 119.914 0.072 0.000 2.427 91 V HA -0.200 3.922 4.120 0.002 0.000 0.248 91 V C 2.652 178.782 176.094 0.059 0.000 1.051 91 V CA 1.797 64.141 62.300 0.073 0.000 1.048 91 V CB -0.676 31.187 31.823 0.067 0.000 0.666 91 V HN 0.295 nan 8.190 nan 0.000 0.456 92 R N 0.535 121.063 120.500 0.046 0.000 2.066 92 R HA -0.147 4.195 4.340 0.002 0.000 0.232 92 R C 2.395 178.707 176.300 0.021 0.000 1.131 92 R CA 2.072 58.188 56.100 0.027 0.000 0.955 92 R CB -0.379 29.934 30.300 0.022 0.000 0.851 92 R HN 0.625 nan 8.270 nan 0.000 0.432 93 E N 0.487 120.701 120.200 0.023 0.000 2.031 93 E HA -0.088 4.263 4.350 0.002 0.000 0.193 93 E C 2.007 178.614 176.600 0.012 0.000 0.994 93 E CA 1.456 57.866 56.400 0.017 0.000 0.800 93 E CB -0.926 28.785 29.700 0.017 0.000 0.752 93 E HN 0.573 nan 8.360 nan 0.000 0.447 94 A N 0.466 123.295 122.820 0.016 0.000 1.869 94 A HA -0.126 4.196 4.320 0.002 0.000 0.218 94 A C 2.746 180.326 177.584 -0.007 0.000 1.203 94 A CA 2.400 54.440 52.037 0.005 0.000 0.638 94 A CB -0.986 18.021 19.000 0.011 0.000 0.831 94 A HN 0.572 nan 8.150 nan 0.000 0.450 95 V N -0.226 119.694 119.914 0.009 0.000 2.392 95 V HA -0.292 3.829 4.120 0.002 0.000 0.249 95 V C 3.031 179.092 176.094 -0.054 0.000 1.059 95 V CA 2.099 64.388 62.300 -0.019 0.000 1.051 95 V CB -1.321 30.509 31.823 0.012 0.000 0.658 95 V HN 0.684 nan 8.190 nan 0.000 0.455 96 A N 0.259 123.066 122.820 -0.022 0.000 1.858 96 A HA -0.255 4.066 4.320 0.002 0.000 0.216 96 A C 2.549 180.137 177.584 0.006 0.000 1.190 96 A CA 2.926 54.958 52.037 -0.007 0.000 0.617 96 A CB -0.844 18.163 19.000 0.012 0.000 0.827 96 A HN 0.507 nan 8.150 nan 0.000 0.443 97 R N -0.741 119.762 120.500 0.006 0.000 2.080 97 R HA 0.036 4.378 4.340 0.002 0.000 0.236 97 R C 2.627 178.935 176.300 0.013 0.000 1.137 97 R CA 2.531 58.640 56.100 0.015 0.000 0.943 97 R CB -1.826 28.478 30.300 0.006 0.000 0.846 97 R HN 1.081 nan 8.270 nan 0.000 0.431 98 A N 0.695 123.500 122.820 -0.025 0.000 1.917 98 A HA -0.007 4.315 4.320 0.002 0.000 0.219 98 A C 2.254 179.823 177.584 -0.026 0.000 1.182 98 A CA 1.629 53.636 52.037 -0.049 0.000 0.633 98 A CB -0.218 18.711 19.000 -0.118 0.000 0.819 98 A HN 0.460 nan 8.150 nan 0.000 0.448 99 L N -0.911 120.268 121.223 -0.073 0.000 2.628 99 L HA 0.224 4.565 4.340 0.002 0.000 0.229 99 L C 1.143 178.281 176.870 0.446 0.000 1.137 99 L CA 0.248 55.069 54.840 -0.031 0.000 0.909 99 L CB -0.733 40.907 42.059 -0.698 0.000 1.137 99 L HN 0.583 nan 8.230 nan 0.000 0.470 100 G N 1.960 110.890 108.800 0.216 0.000 2.331 100 G HA2 -0.246 3.716 3.960 0.002 0.000 0.254 100 G HA3 -0.246 3.716 3.960 0.002 0.000 0.254 100 G C -0.696 174.319 174.900 0.192 0.000 0.879 100 G CA 0.049 45.260 45.100 0.184 0.000 1.287 100 G HN 0.255 nan 8.290 nan 0.000 0.383 101 L N 2.294 123.592 121.223 0.124 0.000 2.540 101 L HA 0.513 4.855 4.340 0.002 0.000 0.256 101 L C -2.241 174.669 176.870 0.066 0.000 1.001 101 L CA -2.421 52.484 54.840 0.109 0.000 0.843 101 L CB 2.484 44.615 42.059 0.121 0.000 1.436 101 L HN 0.150 nan 8.230 nan 0.000 0.410 102 P HA 0.058 nan 4.420 nan 0.000 0.267 102 P C 0.289 177.612 177.300 0.037 0.000 1.200 102 P CA -0.055 63.070 63.100 0.042 0.000 0.772 102 P CB 0.787 32.511 31.700 0.040 0.000 0.855 103 E N 2.097 122.314 120.200 0.028 0.000 2.070 103 E HA -0.169 4.182 4.350 0.002 0.000 0.197 103 E C 1.686 178.300 176.600 0.025 0.000 1.004 103 E CA 1.512 57.926 56.400 0.023 0.000 0.805 103 E CB -0.631 29.079 29.700 0.018 0.000 0.744 103 E HN 0.686 nan 8.360 nan 0.000 0.451 104 G N -0.256 108.560 108.800 0.026 0.000 3.295 104 G HA2 -0.116 3.845 3.960 0.002 0.000 0.231 104 G HA3 -0.116 3.845 3.960 0.002 0.000 0.231 104 G C 0.523 175.447 174.900 0.040 0.000 1.277 104 G CA -0.008 45.108 45.100 0.028 0.000 1.013 104 G HN 0.249 nan 8.290 nan 0.000 0.509 105 E N -1.078 119.149 120.200 0.045 0.000 2.641 105 E HA 0.127 4.479 4.350 0.002 0.000 0.224 105 E C -0.099 176.536 176.600 0.058 0.000 0.951 105 E CA -0.367 56.068 56.400 0.058 0.000 1.102 105 E CB 0.581 30.320 29.700 0.065 0.000 1.091 105 E HN 0.307 nan 8.360 nan 0.000 0.507 106 M N 2.475 122.100 119.600 0.042 0.000 2.061 106 M HA 0.307 4.789 4.480 0.002 0.000 0.346 106 M C -1.055 175.264 176.300 0.031 0.000 1.112 106 M CA -0.649 54.669 55.300 0.030 0.000 1.021 106 M CB 0.353 32.960 32.600 0.011 0.000 1.530 106 M HN -0.119 nan 8.290 nan 0.000 0.437 107 L N 5.161 126.410 121.223 0.043 0.000 2.439 107 L HA 0.586 4.927 4.340 0.002 0.000 0.259 107 L C -0.258 176.627 176.870 0.025 0.000 1.129 107 L CA -0.807 54.063 54.840 0.050 0.000 0.803 107 L CB 1.235 43.353 42.059 0.099 0.000 1.161 107 L HN 0.729 nan 8.230 nan 0.000 0.462 108 I N 0.982 121.567 120.570 0.025 0.000 2.512 108 I HA 0.618 4.790 4.170 0.002 0.000 0.287 108 I C -0.911 175.225 176.117 0.032 0.000 1.069 108 I CA -0.234 61.071 61.300 0.009 0.000 1.056 108 I CB 1.605 39.611 38.000 0.010 0.000 1.229 108 I HN 0.688 nan 8.210 nan 0.000 0.429 109 A N 4.696 127.529 122.820 0.022 0.000 2.355 109 A HA 0.841 5.162 4.320 0.002 0.000 0.324 109 A C -0.926 176.681 177.584 0.038 0.000 1.117 109 A CA -0.544 51.522 52.037 0.048 0.000 0.785 109 A CB 1.829 20.862 19.000 0.055 0.000 1.254 109 A HN 0.589 nan 8.150 nan 0.000 0.453 110 S N 0.322 116.060 115.700 0.063 0.000 2.750 110 S HA 0.616 5.088 4.470 0.002 0.000 0.276 110 S C -0.721 173.919 174.600 0.067 0.000 1.165 110 S CA -0.064 58.188 58.200 0.087 0.000 1.047 110 S CB 1.099 64.388 63.200 0.149 0.000 1.056 110 S HN 1.272 nan 8.310 nan 0.000 0.481 111 T N 2.954 117.543 114.554 0.059 0.000 2.908 111 T HA 0.890 5.242 4.350 0.002 0.000 0.290 111 T C 0.438 175.164 174.700 0.043 0.000 1.034 111 T CA 0.833 62.959 62.100 0.043 0.000 1.010 111 T CB 1.038 69.925 68.868 0.031 0.000 1.068 111 T HN 1.606 nan 8.240 nan 0.000 0.481 112 G N 1.691 110.509 108.800 0.029 0.000 2.295 112 G HA2 0.032 3.994 3.960 0.002 0.000 0.195 112 G HA3 0.032 3.994 3.960 0.002 0.000 0.195 112 G C -0.604 174.304 174.900 0.014 0.000 1.269 112 G CA -0.355 44.760 45.100 0.025 0.000 1.170 112 G HN 1.095 nan 8.290 nan 0.000 0.511 113 V N 1.097 121.018 119.914 0.013 0.000 2.928 113 V HA 0.265 4.386 4.120 0.002 0.000 0.307 113 V C 1.074 177.160 176.094 -0.014 0.000 1.105 113 V CA 0.908 63.207 62.300 -0.000 0.000 1.223 113 V CB 0.483 32.308 31.823 0.004 0.000 0.930 113 V HN 0.584 nan 8.190 nan 0.000 0.499 114 I N 2.324 122.880 120.570 -0.023 0.000 2.648 114 I HA 0.610 4.781 4.170 0.002 0.000 0.304 114 I C 1.127 177.224 176.117 -0.034 0.000 1.009 114 I CA 0.097 61.378 61.300 -0.031 0.000 1.114 114 I CB 1.598 39.575 38.000 -0.038 0.000 1.293 114 I HN 0.838 nan 8.210 nan 0.000 0.449 115 G N 2.745 111.526 108.800 -0.032 0.000 2.179 115 G HA2 -0.235 3.726 3.960 0.002 0.000 0.257 115 G HA3 -0.235 3.726 3.960 0.002 0.000 0.257 115 G C 0.102 174.983 174.900 -0.031 0.000 1.010 115 G CA 0.477 45.562 45.100 -0.025 0.000 0.736 115 G HN 0.959 nan 8.290 nan 0.000 0.513 116 R N -0.125 120.347 120.500 -0.047 0.000 2.480 116 R HA 0.771 5.113 4.340 0.002 0.000 0.306 116 R C 0.282 176.536 176.300 -0.077 0.000 0.958 116 R CA -0.602 55.474 56.100 -0.039 0.000 0.861 116 R CB 0.742 31.032 30.300 -0.017 0.000 1.171 116 R HN 0.364 nan 8.270 nan 0.000 0.445 117 Q N 1.051 120.821 119.800 -0.051 0.000 2.454 117 Q HA 0.184 4.526 4.340 0.002 0.000 0.247 117 Q C -0.364 175.636 176.000 -0.000 0.000 1.028 117 Q CA 0.045 55.811 55.803 -0.061 0.000 0.910 117 Q CB 0.228 28.963 28.738 -0.004 0.000 1.276 117 Q HN 0.639 nan 8.270 nan 0.000 0.489 118 Y N 0.980 121.299 120.300 0.031 0.000 2.330 118 Y HA 0.102 4.654 4.550 0.004 0.000 0.341 118 Y C -1.421 174.499 175.900 0.034 0.000 1.278 118 Y CA -1.936 56.187 58.100 0.039 0.000 1.453 118 Y CB -0.374 38.117 38.460 0.052 0.000 1.342 118 Y HN 0.380 nan 8.280 nan 0.000 0.590 119 P HA 0.142 nan 4.420 nan 0.000 0.241 119 P C 0.250 177.600 177.300 0.084 0.000 1.780 119 P CA -0.017 63.152 63.100 0.115 0.000 1.111 119 P CB 0.202 31.947 31.700 0.075 0.000 1.852 120 M N 1.114 120.773 119.600 0.098 0.000 2.319 120 M HA -0.065 4.416 4.480 0.002 0.000 0.265 120 M C 2.119 178.438 176.300 0.033 0.000 1.068 120 M CA 1.410 56.753 55.300 0.072 0.000 1.118 120 M CB -1.522 31.134 32.600 0.094 0.000 1.395 120 M HN 0.318 nan 8.290 nan 0.000 0.435 121 E N -0.105 120.112 120.200 0.030 0.000 2.077 121 E HA -0.151 4.201 4.350 0.002 0.000 0.193 121 E C 2.217 178.818 176.600 0.002 0.000 0.989 121 E CA 1.810 58.219 56.400 0.014 0.000 0.800 121 E CB -0.874 28.835 29.700 0.015 0.000 0.746 121 E HN 0.500 nan 8.360 nan 0.000 0.452 122 S N -0.895 114.806 115.700 0.000 0.000 2.425 122 S HA 0.057 4.529 4.470 0.002 0.000 0.225 122 S C 2.084 176.660 174.600 -0.039 0.000 1.024 122 S CA 0.717 58.908 58.200 -0.016 0.000 0.951 122 S CB -0.333 62.858 63.200 -0.016 0.000 0.796 122 S HN 0.525 nan 8.310 nan 0.000 0.498 123 I N 0.797 121.342 120.570 -0.041 0.000 2.353 123 I HA -0.069 4.102 4.170 0.002 0.000 0.248 123 I C 2.753 178.832 176.117 -0.064 0.000 1.119 123 I CA 0.808 62.060 61.300 -0.079 0.000 1.417 123 I CB -0.297 37.660 38.000 -0.073 0.000 1.078 123 I HN 0.222 nan 8.210 nan 0.000 0.421 124 R N 0.991 121.473 120.500 -0.031 0.000 2.073 124 R HA -0.179 4.163 4.340 0.002 0.000 0.234 124 R C 2.663 178.936 176.300 -0.044 0.000 1.134 124 R CA 1.994 58.076 56.100 -0.029 0.000 0.952 124 R CB -0.695 29.599 30.300 -0.010 0.000 0.850 124 R HN 0.452 nan 8.270 nan 0.000 0.433 125 E N 0.446 120.627 120.200 -0.032 0.000 2.058 125 E HA -0.271 4.081 4.350 0.002 0.000 0.194 125 E C 1.686 178.257 176.600 -0.048 0.000 0.997 125 E CA 1.948 58.328 56.400 -0.032 0.000 0.801 125 E CB -0.968 28.723 29.700 -0.015 0.000 0.746 125 E HN 0.653 nan 8.360 nan 0.000 0.450 126 H N -0.386 118.586 119.070 -0.164 0.000 2.524 126 H HA 0.208 4.766 4.556 0.002 0.000 0.282 126 H C 1.956 177.136 175.328 -0.248 0.000 1.016 126 H CA 0.961 56.875 56.048 -0.224 0.000 1.270 126 H CB -0.148 29.406 29.762 -0.346 0.000 1.394 126 H HN 0.333 nan 8.280 nan 0.000 0.568 127 L N -0.107 120.971 121.223 -0.242 0.000 2.217 127 L HA -0.051 4.290 4.340 0.002 0.000 0.211 127 L C 2.730 179.470 176.870 -0.217 0.000 1.107 127 L CA 1.303 56.002 54.840 -0.236 0.000 0.783 127 L CB -0.434 41.558 42.059 -0.111 0.000 0.919 127 L HN 0.415 nan 8.230 nan 0.000 0.442 128 K N -0.160 120.135 120.400 -0.174 0.000 2.439 128 K HA -0.088 4.233 4.320 0.002 0.000 0.197 128 K C 1.774 178.283 176.600 -0.153 0.000 1.041 128 K CA 1.486 57.696 56.287 -0.130 0.000 0.970 128 K CB -1.047 31.403 32.500 -0.085 0.000 0.773 128 K HN 0.504 nan 8.250 nan 0.000 0.479 129 T N -1.978 112.432 114.554 -0.240 0.000 3.085 129 T HA 0.333 4.685 4.350 0.002 0.000 0.264 129 T C 0.303 174.836 174.700 -0.279 0.000 1.019 129 T CA -0.338 61.632 62.100 -0.217 0.000 0.910 129 T CB -0.308 68.447 68.868 -0.190 0.000 1.059 129 T HN 0.159 nan 8.240 nan 0.000 0.542 130 L N 2.884 123.900 121.223 -0.344 0.000 2.369 130 L HA 0.654 4.995 4.340 0.002 0.000 0.279 130 L C 0.016 176.742 176.870 -0.239 0.000 1.108 130 L CA 0.371 54.981 54.840 -0.383 0.000 0.852 130 L CB -0.501 41.326 42.059 -0.387 0.000 1.169 130 L HN 0.459 nan 8.230 nan 0.000 0.452 131 E N 4.013 124.089 120.200 -0.208 0.000 2.393 131 E HA 0.398 4.750 4.350 0.002 0.000 0.273 131 E C -1.461 175.098 176.600 -0.068 0.000 0.918 131 E CA -0.788 55.566 56.400 -0.076 0.000 0.773 131 E CB 0.531 30.235 29.700 0.007 0.000 1.275 131 E HN 0.596 nan 8.360 nan 0.000 0.451 132 W N 1.812 123.084 121.300 -0.046 0.000 2.385 132 W HA 0.368 5.030 4.660 0.003 0.000 0.336 132 W C -1.950 174.568 176.519 -0.001 0.000 1.351 132 W CA -0.147 57.185 57.345 -0.022 0.000 1.295 132 W CB 0.166 29.615 29.460 -0.020 0.000 1.239 132 W HN 0.403 nan 8.180 nan 0.000 0.565 133 P HA 0.278 nan 4.420 nan 0.000 0.280 133 P C -0.426 176.971 177.300 0.162 0.000 1.244 133 P CA -0.418 62.779 63.100 0.162 0.000 0.784 133 P CB 0.804 32.586 31.700 0.138 0.000 0.913 134 A N 2.876 125.762 122.820 0.111 0.000 2.425 134 A HA 0.526 4.848 4.320 0.002 0.000 0.242 134 A C 0.871 178.497 177.584 0.069 0.000 1.077 134 A CA 0.621 52.706 52.037 0.079 0.000 0.781 134 A CB -1.009 18.024 19.000 0.055 0.000 1.020 134 A HN 0.880 nan 8.150 nan 0.000 0.494 135 G N 0.897 109.729 108.800 0.054 0.000 2.881 135 G HA2 -0.080 3.882 3.960 0.002 0.000 0.681 135 G HA3 -0.080 3.882 3.960 0.002 0.000 0.681 135 G C -0.459 174.473 174.900 0.054 0.000 1.567 135 G CA 0.204 45.331 45.100 0.045 0.000 1.013 135 G HN 0.996 nan 8.290 nan 0.000 0.580 136 E N -0.140 120.088 120.200 0.045 0.000 2.259 136 E HA 0.730 5.081 4.350 0.002 0.000 0.257 136 E C 0.786 177.396 176.600 0.016 0.000 0.998 136 E CA -0.120 56.306 56.400 0.045 0.000 0.866 136 E CB 1.566 31.303 29.700 0.063 0.000 1.220 136 E HN 2.136 nan 8.360 nan 0.000 0.415 137 G N -0.755 108.027 108.800 -0.030 0.000 2.627 137 G HA2 0.125 4.086 3.960 0.002 0.000 0.214 137 G HA3 0.125 4.086 3.960 0.002 0.000 0.214 137 G C 0.463 175.249 174.900 -0.189 0.000 1.331 137 G CA -0.140 44.905 45.100 -0.093 0.000 0.891 137 G HN 1.318 nan 8.290 nan 0.000 0.539 138 G N -2.704 106.017 108.800 -0.133 0.000 2.145 138 G HA2 0.052 4.014 3.960 0.002 0.000 0.176 138 G HA3 0.052 4.014 3.960 0.002 0.000 0.176 138 G C 0.793 175.624 174.900 -0.116 0.000 1.013 138 G CA 0.571 45.610 45.100 -0.102 0.000 0.689 138 G HN 1.434 nan 8.290 nan 0.000 0.506 139 F N 0.840 120.802 119.950 0.020 0.000 2.234 139 F HA 0.052 4.580 4.527 0.002 0.000 0.299 139 F C 2.760 178.556 175.800 -0.006 0.000 1.087 139 F CA 2.296 60.296 58.000 0.000 0.000 1.340 139 F CB -0.627 38.365 39.000 -0.014 0.000 1.031 139 F HN 0.371 nan 8.300 nan 0.000 0.500 140 D N 0.752 121.251 120.400 0.165 0.000 2.149 140 D HA -0.193 4.448 4.640 0.002 0.000 0.198 140 D C 2.075 178.409 176.300 0.056 0.000 0.990 140 D CA 1.701 55.756 54.000 0.092 0.000 0.839 140 D CB -0.828 40.011 40.800 0.065 0.000 0.948 140 D HN 0.463 nan 8.370 nan 0.000 0.460 141 R N -0.961 119.560 120.500 0.036 0.000 2.312 141 R HA 0.568 4.910 4.340 0.002 0.000 0.205 141 R C 2.360 178.663 176.300 0.005 0.000 0.904 141 R CA 0.942 57.047 56.100 0.010 0.000 1.052 141 R CB 0.169 30.463 30.300 -0.011 0.000 1.014 141 R HN 0.320 nan 8.270 nan 0.000 0.503 142 A N 1.950 124.784 122.820 0.025 0.000 1.874 142 A HA 0.166 4.488 4.320 0.002 0.000 0.214 142 A C 2.496 180.105 177.584 0.042 0.000 1.189 142 A CA 1.070 53.125 52.037 0.031 0.000 0.615 142 A CB -0.596 18.440 19.000 0.061 0.000 0.830 142 A HN 0.407 nan 8.150 nan 0.000 0.443 143 A N 0.186 123.045 122.820 0.066 0.000 1.940 143 A HA -0.274 4.047 4.320 0.002 0.000 0.221 143 A C 2.251 179.849 177.584 0.022 0.000 1.190 143 A CA 2.021 54.084 52.037 0.043 0.000 0.647 143 A CB -0.511 18.517 19.000 0.045 0.000 0.821 143 A HN 0.565 nan 8.150 nan 0.000 0.457 144 R N -1.172 119.339 120.500 0.019 0.000 2.119 144 R HA 0.103 4.444 4.340 0.002 0.000 0.222 144 R C 2.177 178.478 176.300 0.002 0.000 1.088 144 R CA 0.925 57.030 56.100 0.008 0.000 0.984 144 R CB -0.269 30.034 30.300 0.006 0.000 0.884 144 R HN 0.491 nan 8.270 nan 0.000 0.447 145 A N 1.182 124.001 122.820 -0.001 0.000 2.238 145 A HA 0.036 4.358 4.320 0.002 0.000 0.208 145 A C 1.876 179.456 177.584 -0.006 0.000 1.177 145 A CA 0.336 52.368 52.037 -0.008 0.000 0.804 145 A CB -0.373 18.616 19.000 -0.020 0.000 0.823 145 A HN 0.437 nan 8.150 nan 0.000 0.482 146 I N -4.524 116.045 120.570 -0.001 0.000 3.854 146 I HA 0.255 4.427 4.170 0.002 0.000 0.312 146 I C 0.571 176.691 176.117 0.004 0.000 1.273 146 I CA -0.187 61.113 61.300 -0.001 0.000 1.298 146 I CB -0.260 37.741 38.000 0.001 0.000 1.071 146 I HN 0.043 nan 8.210 nan 0.000 0.428 147 M N 2.689 122.292 119.600 0.005 0.000 2.252 147 M HA 0.054 4.536 4.480 0.002 0.000 0.329 147 M C 1.171 177.475 176.300 0.007 0.000 1.101 147 M CA 0.996 56.299 55.300 0.005 0.000 1.117 147 M CB 0.626 33.228 32.600 0.004 0.000 1.563 147 M HN 0.389 nan 8.290 nan 0.000 0.445 148 T N -3.146 111.413 114.554 0.007 0.000 3.409 148 T HA 0.070 4.422 4.350 0.002 0.000 0.188 148 T C 1.331 176.034 174.700 0.006 0.000 0.929 148 T CA 0.446 62.551 62.100 0.009 0.000 1.184 148 T CB -0.366 68.509 68.868 0.011 0.000 1.570 148 T HN 0.721 nan 8.240 nan 0.000 0.367 149 T N 0.420 114.976 114.554 0.004 0.000 3.144 149 T HA 0.271 4.623 4.350 0.002 0.000 0.249 149 T C -0.318 174.382 174.700 0.001 0.000 1.089 149 T CA -0.399 61.702 62.100 0.002 0.000 0.989 149 T CB -0.877 67.991 68.868 0.000 0.000 0.992 149 T HN 0.299 nan 8.240 nan 0.000 0.540 150 D N 2.263 122.664 120.400 0.001 0.000 2.368 150 D HA 0.284 4.925 4.640 0.002 0.000 0.240 150 D C 1.479 177.779 176.300 -0.000 0.000 1.169 150 D CA 0.519 54.518 54.000 -0.000 0.000 0.906 150 D CB 1.088 41.888 40.800 -0.000 0.000 1.187 150 D HN 0.352 nan 8.370 nan 0.000 0.435 151 T N -3.172 111.381 114.554 -0.001 0.000 2.969 151 T HA 0.323 4.674 4.350 0.002 0.000 0.250 151 T C 0.852 175.552 174.700 -0.001 0.000 1.021 151 T CA -0.031 62.069 62.100 -0.001 0.000 1.003 151 T CB 0.098 68.965 68.868 -0.002 0.000 1.040 151 T HN 0.456 nan 8.240 nan 0.000 0.492 152 R N 1.356 121.855 120.500 -0.001 0.000 2.807 152 R HA 0.854 5.195 4.340 0.002 0.000 0.276 152 R C -3.473 172.827 176.300 -0.001 0.000 0.979 152 R CA -2.197 53.903 56.100 -0.001 0.000 0.928 152 R CB -0.300 29.998 30.300 -0.002 0.000 1.191 152 R HN 0.264 nan 8.270 nan 0.000 0.471 153 P HA 0.354 nan 4.420 nan 0.000 0.277 153 P C -1.195 176.105 177.300 -0.000 0.000 1.240 153 P CA -0.398 62.704 63.100 0.003 0.000 0.798 153 P CB 0.728 32.433 31.700 0.008 0.000 0.979 154 K N 1.619 122.017 120.400 -0.003 0.000 2.502 154 K HA 0.492 4.814 4.320 0.002 0.000 0.254 154 K C -0.719 175.869 176.600 -0.019 0.000 0.947 154 K CA -0.517 55.763 56.287 -0.012 0.000 0.834 154 K CB 2.060 34.550 32.500 -0.016 0.000 1.112 154 K HN 0.429 nan 8.250 nan 0.000 0.427 155 E N 2.776 122.960 120.200 -0.027 0.000 2.343 155 E HA 0.310 4.661 4.350 0.002 0.000 0.286 155 E C -2.044 174.522 176.600 -0.056 0.000 0.915 155 E CA -0.715 55.659 56.400 -0.043 0.000 0.784 155 E CB 2.211 31.905 29.700 -0.011 0.000 1.251 155 E HN 0.279 nan 8.360 nan 0.000 0.407 156 V N 2.608 122.467 119.914 -0.092 0.000 2.735 156 V HA 0.952 5.074 4.120 0.002 0.000 0.310 156 V C -1.002 175.024 176.094 -0.114 0.000 1.061 156 V CA -0.057 62.192 62.300 -0.086 0.000 0.913 156 V CB 1.677 33.452 31.823 -0.080 0.000 1.005 156 V HN 0.802 nan 8.190 nan 0.000 0.428 157 R N 4.146 124.598 120.500 -0.081 0.000 2.513 157 R HA 0.879 5.221 4.340 0.002 0.000 0.301 157 R C -1.793 174.473 176.300 -0.057 0.000 0.968 157 R CA -0.271 55.781 56.100 -0.080 0.000 0.872 157 R CB 1.615 31.887 30.300 -0.047 0.000 1.177 157 R HN 0.871 nan 8.270 nan 0.000 0.444 158 V N 1.031 120.909 119.914 -0.060 0.000 2.808 158 V HA 0.841 4.962 4.120 0.002 0.000 0.308 158 V C 0.225 176.301 176.094 -0.029 0.000 1.099 158 V CA -0.432 61.843 62.300 -0.041 0.000 0.920 158 V CB 1.995 33.791 31.823 -0.044 0.000 1.014 158 V HN 1.264 nan 8.190 nan 0.000 0.425 159 S N 2.996 118.687 115.700 -0.015 0.000 2.462 159 S HA 0.821 5.293 4.470 0.002 0.000 0.294 159 S C -0.575 174.022 174.600 -0.004 0.000 1.144 159 S CA -0.570 57.627 58.200 -0.004 0.000 1.088 159 S CB 1.155 64.357 63.200 0.003 0.000 1.009 159 S HN 0.719 nan 8.310 nan 0.000 0.484 160 V N 1.386 121.301 119.914 0.001 0.000 2.482 160 V HA 0.707 4.829 4.120 0.002 0.000 0.295 160 V C 0.965 177.064 176.094 0.008 0.000 1.026 160 V CA -0.205 62.096 62.300 0.001 0.000 0.856 160 V CB 0.509 32.330 31.823 -0.002 0.000 1.001 160 V HN 1.687 nan 8.190 nan 0.000 0.424 161 G N 3.001 111.805 108.800 0.007 0.000 2.441 161 G HA2 0.091 4.053 3.960 0.002 0.000 0.298 161 G HA3 0.091 4.053 3.960 0.002 0.000 0.298 161 G C 1.315 176.223 174.900 0.014 0.000 0.949 161 G CA 1.176 46.282 45.100 0.010 0.000 1.072 161 G HN 2.494 nan 8.290 nan 0.000 0.512 162 G N -2.189 106.621 108.800 0.016 0.000 2.217 162 G HA2 0.164 4.126 3.960 0.002 0.000 0.246 162 G HA3 0.164 4.126 3.960 0.002 0.000 0.246 162 G C 0.749 175.666 174.900 0.029 0.000 0.990 162 G CA 1.194 46.307 45.100 0.021 0.000 0.627 162 G HN 2.252 nan 8.290 nan 0.000 0.522 163 A N -0.360 122.478 122.820 0.030 0.000 2.282 163 A HA 0.822 5.143 4.320 0.002 0.000 0.319 163 A C 0.227 177.835 177.584 0.040 0.000 1.121 163 A CA 0.631 52.694 52.037 0.043 0.000 0.836 163 A CB 1.075 20.103 19.000 0.046 0.000 1.146 163 A HN 0.644 nan 8.150 nan 0.000 0.494 164 T N 1.520 116.109 114.554 0.059 0.000 2.770 164 T HA 0.478 4.829 4.350 0.002 0.000 0.283 164 T C -0.848 173.859 174.700 0.013 0.000 0.988 164 T CA -0.053 62.072 62.100 0.042 0.000 0.957 164 T CB 0.503 69.414 68.868 0.071 0.000 0.930 164 T HN 0.543 nan 8.240 nan 0.000 0.443 165 L N 5.795 126.993 121.223 -0.041 0.000 2.313 165 L HA 0.839 5.180 4.340 0.002 0.000 0.283 165 L C -1.229 175.532 176.870 -0.182 0.000 1.013 165 L CA -0.402 54.373 54.840 -0.109 0.000 0.816 165 L CB 1.313 43.320 42.059 -0.086 0.000 1.236 165 L HN 0.415 nan 8.230 nan 0.000 0.419 166 V N 4.314 124.029 119.914 -0.332 0.000 2.686 166 V HA 0.845 4.967 4.120 0.002 0.000 0.306 166 V C 0.086 175.831 176.094 -0.582 0.000 1.065 166 V CA -0.205 61.812 62.300 -0.472 0.000 0.894 166 V CB 1.865 33.298 31.823 -0.650 0.000 1.004 166 V HN 0.943 nan 8.190 nan 0.000 0.424 167 G N 4.422 112.983 108.800 -0.399 0.000 2.542 167 G HA2 0.807 4.769 3.960 0.002 0.000 0.311 167 G HA3 0.807 4.769 3.960 0.002 0.000 0.311 167 G C -1.028 173.734 174.900 -0.229 0.000 1.298 167 G CA -0.650 44.264 45.100 -0.310 0.000 0.973 167 G HN 0.903 nan 8.290 nan 0.000 0.487 168 I N -0.572 119.899 120.570 -0.165 0.000 2.693 168 I HA 0.960 5.131 4.170 0.002 0.000 0.303 168 I C -0.097 175.988 176.117 -0.053 0.000 1.025 168 I CA -1.258 59.998 61.300 -0.073 0.000 1.086 168 I CB 2.494 40.494 38.000 -0.000 0.000 1.268 168 I HN 0.681 nan 8.210 nan 0.000 0.440 169 A N 4.043 126.842 122.820 -0.034 0.000 2.556 169 A HA 0.847 5.168 4.320 0.002 0.000 0.294 169 A C -1.285 176.290 177.584 -0.015 0.000 1.091 169 A CA -0.654 51.366 52.037 -0.028 0.000 0.704 169 A CB 2.074 21.052 19.000 -0.036 0.000 1.300 169 A HN 0.822 nan 8.150 nan 0.000 0.406 170 K N 0.567 120.960 120.400 -0.011 0.000 2.532 170 K HA 0.691 5.013 4.320 0.002 0.000 0.265 170 K C -0.697 175.900 176.600 -0.004 0.000 0.948 170 K CA 0.328 56.612 56.287 -0.005 0.000 0.842 170 K CB 1.815 34.315 32.500 0.000 0.000 1.392 170 K HN 2.597 nan 8.250 nan 0.000 0.436 171 G N 0.978 109.776 108.800 -0.003 0.000 3.313 171 G HA2 0.054 4.016 3.960 0.002 0.000 0.659 171 G HA3 0.054 4.016 3.960 0.002 0.000 0.659 171 G C -0.409 174.489 174.900 -0.004 0.000 1.286 171 G CA -0.236 44.863 45.100 -0.001 0.000 1.077 171 G HN 1.128 nan 8.290 nan 0.000 0.551 172 V N -0.198 119.714 119.914 -0.003 0.000 3.329 172 V HA 0.811 4.933 4.120 0.002 0.000 0.317 172 V C 0.882 176.974 176.094 -0.004 0.000 1.495 172 V CA 0.794 63.092 62.300 -0.004 0.000 1.105 172 V CB 0.406 32.227 31.823 -0.005 0.000 0.985 172 V HN 2.140 nan 8.190 nan 0.000 0.475 173 G N -1.080 107.718 108.800 -0.003 0.000 2.682 173 G HA2 0.513 4.474 3.960 0.002 0.000 0.290 173 G HA3 0.513 4.474 3.960 0.002 0.000 0.290 173 G C -0.250 174.648 174.900 -0.003 0.000 1.425 173 G CA -0.553 44.545 45.100 -0.004 0.000 0.807 173 G HN 0.700 nan 8.290 nan 0.000 0.482 174 M N -0.700 118.897 119.600 -0.005 0.000 2.169 174 M HA -0.180 4.302 4.480 0.002 0.000 0.196 174 M C -1.280 175.020 176.300 -0.000 0.000 0.355 174 M CA 0.430 55.727 55.300 -0.004 0.000 0.396 174 M CB -0.849 31.749 32.600 -0.004 0.000 1.125 174 M HN 0.526 nan 8.290 nan 0.000 0.939 175 L N 1.526 122.749 121.223 -0.001 0.000 2.442 175 L HA 0.520 4.862 4.340 0.002 0.000 0.261 175 L C -0.530 176.339 176.870 -0.001 0.000 1.000 175 L CA 0.218 55.057 54.840 -0.001 0.000 0.882 175 L CB 1.427 43.484 42.059 -0.003 0.000 1.207 175 L HN 0.342 nan 8.230 nan 0.000 0.443 176 E N 4.694 124.895 120.200 0.001 0.000 2.874 176 E HA 0.406 4.757 4.350 0.002 0.000 0.320 176 E C -2.505 174.097 176.600 0.002 0.000 1.141 176 E CA -1.232 55.168 56.400 -0.000 0.000 0.774 176 E CB 0.841 30.542 29.700 0.000 0.000 1.542 176 E HN 0.391 nan 8.360 nan 0.000 0.380 177 P HA 0.263 nan 4.420 nan 0.000 0.269 177 P C -0.943 176.357 177.300 0.000 0.000 1.215 177 P CA -0.076 63.024 63.100 0.001 0.000 0.780 177 P CB 0.590 32.284 31.700 -0.009 0.000 0.898 178 D N 0.897 121.300 120.400 0.006 0.000 3.036 178 D HA 0.244 4.885 4.640 0.002 0.000 0.244 178 D C -1.108 175.201 176.300 0.014 0.000 1.337 178 D CA -0.148 53.857 54.000 0.007 0.000 0.829 178 D CB -0.284 40.523 40.800 0.012 0.000 1.478 178 D HN 0.123 nan 8.370 nan 0.000 0.570 179 M N 1.347 120.947 119.600 0.001 0.000 2.478 179 M HA 0.861 5.342 4.480 0.002 0.000 0.327 179 M C 0.050 176.350 176.300 0.001 0.000 1.187 179 M CA -0.512 54.790 55.300 0.004 0.000 1.022 179 M CB 2.123 34.696 32.600 -0.045 0.000 1.629 179 M HN 0.305 nan 8.290 nan 0.000 0.461 180 A N 0.000 122.838 122.820 0.030 0.000 2.254 180 A HA 0.000 4.321 4.320 0.002 0.000 0.244 180 A CA 0.000 52.058 52.037 0.034 0.000 0.836 180 A CB 0.000 19.026 19.000 0.044 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486