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 3mg5_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTLTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 16 G C 0.000 174.835 174.900 -0.108 0.000 0.946 16 G CA 0.000 45.073 45.100 -0.046 0.000 0.502 17 I N 1.932 122.281 120.570 -0.369 0.000 2.480 17 I HA 0.056 4.221 4.170 -0.009 0.000 0.251 17 I C 1.182 177.303 176.117 0.006 0.000 1.124 17 I CA 0.884 62.033 61.300 -0.252 0.000 1.444 17 I CB -0.095 37.558 38.000 -0.579 0.000 1.098 17 I HN -0.035 nan 8.210 nan 0.000 0.428 18 T N 1.876 116.351 114.554 -0.131 0.000 2.908 18 T HA 0.399 4.744 4.350 -0.009 0.000 0.301 18 T C 0.314 174.954 174.700 -0.101 0.000 1.019 18 T CA 0.846 62.865 62.100 -0.134 0.000 1.152 18 T CB 0.545 69.328 68.868 -0.142 0.000 0.966 18 T HN 0.678 nan 8.240 nan 0.000 0.540 19 G N 2.698 111.407 108.800 -0.151 0.000 2.293 19 G HA2 0.139 4.093 3.960 -0.009 0.000 0.282 19 G HA3 0.139 4.093 3.960 -0.009 0.000 0.282 19 G C -0.772 173.964 174.900 -0.272 0.000 1.299 19 G CA -0.935 44.033 45.100 -0.221 0.000 1.018 19 G HN 0.705 nan 8.290 nan 0.000 0.478 20 T N 0.717 115.044 114.554 -0.378 0.000 2.799 20 T HA 0.615 4.959 4.350 -0.009 0.000 0.286 20 T C -1.009 173.296 174.700 -0.658 0.000 0.973 20 T CA 0.298 62.133 62.100 -0.441 0.000 1.035 20 T CB 0.821 69.445 68.868 -0.406 0.000 0.932 20 T HN 0.480 nan 8.240 nan 0.000 0.469 21 W N 1.723 122.699 121.300 -0.539 0.000 2.864 21 W HA 0.636 5.291 4.660 -0.009 0.000 0.343 21 W C -1.283 174.898 176.519 -0.563 0.000 1.109 21 W CA -0.960 56.158 57.345 -0.379 0.000 1.192 21 W CB 1.206 30.676 29.460 0.018 0.000 1.426 21 W HN 0.543 nan 8.180 nan 0.000 0.529 22 Y N 2.125 122.596 120.300 0.284 0.000 2.425 22 Y HA 0.334 4.878 4.550 -0.010 0.000 0.344 22 Y C 0.415 176.431 175.900 0.192 0.000 0.969 22 Y CA -1.312 56.886 58.100 0.164 0.000 1.052 22 Y CB 1.261 39.777 38.460 0.093 0.000 1.215 22 Y HN 0.410 nan 8.280 nan 0.000 0.451 23 N N 0.954 119.830 118.700 0.293 0.000 2.530 23 N HA 0.091 4.825 4.740 -0.009 0.000 0.283 23 N C 0.754 176.394 175.510 0.218 0.000 1.238 23 N CA -0.731 52.473 53.050 0.258 0.000 0.971 23 N CB 0.574 39.221 38.487 0.266 0.000 1.195 23 N HN 0.643 nan 8.380 nan 0.000 0.583 24 Q N -0.166 119.754 119.800 0.200 0.000 2.436 24 Q HA 0.000 4.335 4.340 -0.009 0.000 0.209 24 Q C 0.868 176.946 176.000 0.131 0.000 0.965 24 Q CA 1.273 57.170 55.803 0.155 0.000 0.910 24 Q CB -0.530 28.297 28.738 0.149 0.000 0.980 24 Q HN 0.754 nan 8.270 nan 0.000 0.491 25 L N -0.535 120.776 121.223 0.148 0.000 2.567 25 L HA 0.322 4.656 4.340 -0.009 0.000 0.225 25 L C 1.169 178.103 176.870 0.107 0.000 1.119 25 L CA 0.396 55.307 54.840 0.119 0.000 0.871 25 L CB 0.059 42.196 42.059 0.130 0.000 1.036 25 L HN 0.414 nan 8.230 nan 0.000 0.459 26 G N 0.216 109.090 108.800 0.123 0.000 2.176 26 G HA2 -0.282 3.672 3.960 -0.009 0.000 0.232 26 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.232 26 G C 0.409 175.385 174.900 0.127 0.000 0.986 26 G CA 0.288 45.454 45.100 0.110 0.000 0.643 26 G HN 0.438 nan 8.290 nan 0.000 0.522 27 S N -0.324 115.456 115.700 0.134 0.000 2.603 27 S HA 0.685 5.149 4.470 -0.009 0.000 0.268 27 S C 0.063 174.665 174.600 0.002 0.000 1.317 27 S CA 0.819 59.059 58.200 0.068 0.000 1.012 27 S CB 1.797 65.067 63.200 0.118 0.000 0.926 27 S HN 0.698 nan 8.310 nan 0.000 0.539 28 T N 2.925 117.376 114.554 -0.172 0.000 2.840 28 T HA 0.455 4.799 4.350 -0.009 0.000 0.287 28 T C -1.335 173.134 174.700 -0.384 0.000 0.991 28 T CA -0.286 61.703 62.100 -0.185 0.000 0.964 28 T CB 0.520 69.352 68.868 -0.061 0.000 0.954 28 T HN 0.571 nan 8.240 nan 0.000 0.438 29 F N 4.967 124.628 119.950 -0.483 0.000 2.388 29 F HA 0.672 5.194 4.527 -0.008 0.000 0.358 29 F C -1.063 174.569 175.800 -0.280 0.000 1.122 29 F CA -1.675 56.060 58.000 -0.442 0.000 1.056 29 F CB 0.374 39.145 39.000 -0.383 0.000 1.155 29 F HN 0.448 nan 8.300 nan 0.000 0.461 30 I N 7.729 127.984 120.570 -0.524 0.000 2.382 30 I HA 0.471 4.636 4.170 -0.009 0.000 0.286 30 I C -1.089 174.634 176.117 -0.657 0.000 1.002 30 I CA -0.938 60.065 61.300 -0.495 0.000 1.135 30 I CB 1.655 39.488 38.000 -0.279 0.000 1.288 30 I HN 0.406 nan 8.210 nan 0.000 0.448 31 V N 5.309 124.798 119.914 -0.709 0.000 2.925 31 V HA 0.594 4.708 4.120 -0.009 0.000 0.311 31 V C -0.601 175.262 176.094 -0.385 0.000 1.104 31 V CA -0.046 61.848 62.300 -0.678 0.000 0.954 31 V CB 2.818 33.958 31.823 -1.139 0.000 1.022 31 V HN 0.729 nan 8.190 nan 0.000 0.427 32 T N 5.015 119.399 114.554 -0.283 0.000 2.812 32 T HA 0.704 5.049 4.350 -0.009 0.000 0.282 32 T C -0.330 174.266 174.700 -0.174 0.000 0.990 32 T CA 0.020 62.003 62.100 -0.194 0.000 0.960 32 T CB 1.409 70.199 68.868 -0.130 0.000 0.948 32 T HN 1.085 nan 8.240 nan 0.000 0.438 33 A N 2.869 125.567 122.820 -0.203 0.000 2.260 33 A HA 0.722 5.037 4.320 -0.009 0.000 0.312 33 A C 0.805 178.389 177.584 0.000 0.000 1.321 33 A CA -0.618 51.284 52.037 -0.224 0.000 0.928 33 A CB 0.063 18.687 19.000 -0.627 0.000 1.158 33 A HN 0.934 nan 8.150 nan 0.000 0.542 34 G N 0.531 109.422 108.800 0.152 0.000 2.507 34 G HA2 0.470 4.424 3.960 -0.009 0.000 0.271 34 G HA3 0.470 4.424 3.960 -0.009 0.000 0.271 34 G C 1.061 176.077 174.900 0.193 0.000 1.189 34 G CA 0.089 45.267 45.100 0.129 0.000 0.859 34 G HN 1.253 nan 8.290 nan 0.000 0.542 35 A N 0.522 123.402 122.820 0.100 0.000 2.019 35 A HA -0.070 4.245 4.320 -0.009 0.000 0.219 35 A C 1.885 179.485 177.584 0.027 0.000 1.164 35 A CA 2.115 54.200 52.037 0.080 0.000 0.644 35 A CB -0.242 18.782 19.000 0.040 0.000 0.805 35 A HN 0.648 nan 8.150 nan 0.000 0.449 36 D N -2.627 117.775 120.400 0.004 0.000 2.348 36 D HA 0.271 4.906 4.640 -0.009 0.000 0.211 36 D C 1.200 177.410 176.300 -0.150 0.000 0.998 36 D CA 1.055 55.024 54.000 -0.052 0.000 0.873 36 D CB -0.377 40.410 40.800 -0.022 0.000 0.925 36 D HN 0.771 nan 8.370 nan 0.000 0.524 37 G N -0.557 108.101 108.800 -0.238 0.000 2.192 37 G HA2 -0.020 3.934 3.960 -0.009 0.000 0.193 37 G HA3 -0.020 3.934 3.960 -0.009 0.000 0.193 37 G C 0.375 175.236 174.900 -0.065 0.000 0.999 37 G CA -0.035 44.751 45.100 -0.523 0.000 0.659 37 G HN 0.715 nan 8.290 nan 0.000 0.503 38 A N 0.442 123.330 122.820 0.114 0.000 2.388 38 A HA 0.754 5.068 4.320 -0.009 0.000 0.257 38 A C 0.232 177.957 177.584 0.235 0.000 1.095 38 A CA 0.163 52.291 52.037 0.151 0.000 0.791 38 A CB 0.409 19.460 19.000 0.084 0.000 1.029 38 A HN 0.824 nan 8.150 nan 0.000 0.489 39 L N 2.387 123.715 121.223 0.175 0.000 2.333 39 L HA 0.626 4.961 4.340 -0.009 0.000 0.280 39 L C 0.178 177.066 176.870 0.031 0.000 1.004 39 L CA -0.431 54.457 54.840 0.081 0.000 0.820 39 L CB 2.181 44.309 42.059 0.115 0.000 1.247 39 L HN 0.909 nan 8.230 nan 0.000 0.416 40 T N -0.625 113.901 114.554 -0.046 0.000 2.909 40 T HA 0.940 5.284 4.350 -0.009 0.000 0.299 40 T C -0.178 174.443 174.700 -0.131 0.000 1.073 40 T CA -0.227 61.842 62.100 -0.053 0.000 0.999 40 T CB 2.637 71.486 68.868 -0.033 0.000 1.098 40 T HN 0.922 nan 8.240 nan 0.000 0.477 41 G N 0.950 109.684 108.800 -0.111 0.000 2.455 41 G HA2 0.530 4.485 3.960 -0.009 0.000 0.223 41 G HA3 0.530 4.485 3.960 -0.009 0.000 0.223 41 G C -0.787 174.062 174.900 -0.086 0.000 1.226 41 G CA -0.013 44.994 45.100 -0.155 0.000 0.948 41 G HN 1.704 nan 8.290 nan 0.000 0.478 42 T N -2.667 111.827 114.554 -0.100 0.000 2.903 42 T HA 0.701 5.045 4.350 -0.009 0.000 0.299 42 T C -1.649 173.098 174.700 0.079 0.000 1.093 42 T CA -0.585 61.523 62.100 0.013 0.000 1.002 42 T CB 2.484 71.353 68.868 0.003 0.000 1.127 42 T HN 1.152 nan 8.240 nan 0.000 0.488 43 Y N 0.438 120.789 120.300 0.086 0.000 2.425 43 Y HA 0.616 5.161 4.550 -0.009 0.000 0.344 43 Y C -0.441 175.636 175.900 0.294 0.000 0.969 43 Y CA -0.726 57.471 58.100 0.162 0.000 1.052 43 Y CB 2.043 40.583 38.460 0.133 0.000 1.215 43 Y HN 0.964 nan 8.280 nan 0.000 0.451 44 E N 3.699 123.953 120.200 0.089 0.000 2.220 44 E HA 0.321 4.665 4.350 -0.009 0.000 0.256 44 E C -1.507 175.232 176.600 0.232 0.000 0.881 44 E CA -0.500 56.058 56.400 0.264 0.000 0.766 44 E CB 1.287 31.056 29.700 0.116 0.000 1.187 44 E HN 0.516 nan 8.360 nan 0.000 0.419 45 S N 2.905 118.891 115.700 0.477 0.000 2.513 45 S HA 0.426 4.891 4.470 -0.009 0.000 0.276 45 S C 0.812 175.513 174.600 0.168 0.000 1.254 45 S CA 0.148 58.558 58.200 0.351 0.000 1.053 45 S CB 1.234 64.577 63.200 0.239 0.000 0.958 45 S HN 0.646 nan 8.310 nan 0.000 0.491 46 A N 4.141 127.035 122.820 0.124 0.000 2.167 46 A HA 0.348 4.663 4.320 -0.009 0.000 0.214 46 A C 0.777 178.381 177.584 0.033 0.000 1.151 46 A CA 0.802 52.883 52.037 0.074 0.000 0.735 46 A CB -0.463 18.583 19.000 0.076 0.000 0.802 46 A HN 1.210 nan 8.150 nan 0.000 0.467 47 V N -5.817 114.097 119.914 0.001 0.000 3.160 47 V HA 0.895 5.009 4.120 -0.009 0.000 0.310 47 V C 0.375 176.380 176.094 -0.148 0.000 1.181 47 V CA -0.375 61.893 62.300 -0.053 0.000 1.047 47 V CB 0.786 32.583 31.823 -0.043 0.000 1.068 47 V HN 1.861 nan 8.190 nan 0.000 0.441 48 G N 1.780 110.487 108.800 -0.156 0.000 2.632 48 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.224 48 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.224 48 G C -0.224 174.549 174.900 -0.212 0.000 1.341 48 G CA 0.287 45.247 45.100 -0.232 0.000 0.880 48 G HN 1.725 nan 8.290 nan 0.000 0.566 49 N N 1.593 120.129 118.700 -0.272 0.000 3.124 49 N HA 0.580 5.315 4.740 -0.009 0.000 0.284 49 N C 0.042 175.457 175.510 -0.159 0.000 1.209 49 N CA 0.934 53.879 53.050 -0.176 0.000 1.149 49 N CB -0.508 37.886 38.487 -0.156 0.000 1.434 49 N HN 1.466 nan 8.380 nan 0.000 0.529 50 A N 1.788 124.567 122.820 -0.068 0.000 2.547 50 A HA 0.626 4.941 4.320 -0.009 0.000 0.297 50 A C -1.168 176.556 177.584 0.233 0.000 1.056 50 A CA -0.825 51.275 52.037 0.106 0.000 0.688 50 A CB 1.169 20.084 19.000 -0.143 0.000 1.282 50 A HN 0.527 nan 8.150 nan 0.000 0.400 51 E N 1.398 121.847 120.200 0.415 0.000 2.321 51 E HA 0.676 5.020 4.350 -0.009 0.000 0.278 51 E C -0.131 176.562 176.600 0.156 0.000 0.902 51 E CA -0.118 56.405 56.400 0.206 0.000 0.758 51 E CB 1.659 31.402 29.700 0.071 0.000 1.213 51 E HN 1.754 nan 8.360 nan 0.000 0.426 52 S N 1.099 116.839 115.700 0.065 0.000 3.569 52 S HA -0.212 4.252 4.470 -0.009 0.000 0.635 52 S C -0.407 174.246 174.600 0.089 0.000 2.396 52 S CA 0.604 58.802 58.200 -0.003 0.000 2.612 52 S CB -0.306 62.800 63.200 -0.155 0.000 0.331 52 S HN 0.731 nan 8.310 nan 0.000 1.764 53 R N 0.014 120.523 120.500 0.015 0.000 2.459 53 R HA 0.594 4.928 4.340 -0.009 0.000 0.281 53 R C -1.018 175.208 176.300 -0.124 0.000 1.050 53 R CA -0.150 55.992 56.100 0.071 0.000 1.055 53 R CB 0.554 30.883 30.300 0.049 0.000 1.045 53 R HN 0.496 nan 8.270 nan 0.000 0.495 54 Y N -0.301 120.092 120.300 0.155 0.000 2.499 54 Y HA 0.254 4.799 4.550 -0.008 0.000 0.347 54 Y C 0.051 175.968 175.900 0.028 0.000 0.987 54 Y CA -1.129 57.019 58.100 0.080 0.000 1.044 54 Y CB 1.685 40.148 38.460 0.004 0.000 1.245 54 Y HN 0.185 nan 8.280 nan 0.000 0.461 55 V N 4.596 124.588 119.914 0.130 0.000 2.655 55 V HA 0.099 4.213 4.120 -0.009 0.000 0.300 55 V C -0.192 175.943 176.094 0.069 0.000 1.044 55 V CA -0.008 62.334 62.300 0.071 0.000 1.095 55 V CB 0.121 31.968 31.823 0.041 0.000 0.952 55 V HN 0.549 nan 8.190 nan 0.000 0.485 56 L N 3.561 124.826 121.223 0.071 0.000 2.341 56 L HA 1.058 5.392 4.340 -0.009 0.000 0.267 56 L C -0.201 176.726 176.870 0.095 0.000 1.009 56 L CA -0.243 54.665 54.840 0.113 0.000 0.819 56 L CB 2.373 44.535 42.059 0.171 0.000 1.323 56 L HN 0.696 nan 8.230 nan 0.000 0.425 57 T N -0.927 113.714 114.554 0.146 0.000 2.900 57 T HA 0.983 5.327 4.350 -0.009 0.000 0.303 57 T C -0.235 174.594 174.700 0.215 0.000 1.142 57 T CA -0.075 62.104 62.100 0.132 0.000 1.007 57 T CB 1.553 70.473 68.868 0.087 0.000 1.156 57 T HN 1.385 nan 8.240 nan 0.000 0.490 58 G N 1.077 110.001 108.800 0.207 0.000 2.570 58 G HA2 0.678 4.633 3.960 -0.009 0.000 0.310 58 G HA3 0.678 4.633 3.960 -0.009 0.000 0.310 58 G C -1.917 173.110 174.900 0.211 0.000 1.266 58 G CA -1.008 44.244 45.100 0.253 0.000 0.825 58 G HN 0.742 nan 8.290 nan 0.000 0.483 59 R N -1.039 119.603 120.500 0.236 0.000 2.740 59 R HA 0.585 4.919 4.340 -0.009 0.000 0.273 59 R C -1.629 174.841 176.300 0.284 0.000 0.998 59 R CA -0.663 55.556 56.100 0.199 0.000 0.900 59 R CB 1.602 31.963 30.300 0.102 0.000 1.223 59 R HN 0.895 nan 8.270 nan 0.000 0.466 60 Y N -2.175 118.169 120.300 0.073 0.000 2.615 60 Y HA 0.451 4.995 4.550 -0.010 0.000 0.341 60 Y C -0.658 175.271 175.900 0.049 0.000 1.089 60 Y CA -1.368 56.774 58.100 0.069 0.000 1.049 60 Y CB 1.315 39.806 38.460 0.053 0.000 1.296 60 Y HN 0.400 nan 8.280 nan 0.000 0.470 61 D N 1.594 122.000 120.400 0.010 0.000 2.342 61 D HA 0.085 4.719 4.640 -0.009 0.000 0.260 61 D C 0.748 176.950 176.300 -0.165 0.000 1.278 61 D CA 0.506 54.456 54.000 -0.084 0.000 0.910 61 D CB 0.956 41.787 40.800 0.051 0.000 1.079 61 D HN 0.684 nan 8.370 nan 0.000 0.496 62 S N 2.325 117.791 115.700 -0.389 0.000 2.603 62 S HA 0.221 4.685 4.470 -0.009 0.000 0.220 62 S C 0.789 175.367 174.600 -0.037 0.000 0.967 62 S CA -0.088 57.946 58.200 -0.277 0.000 0.920 62 S CB 0.288 63.259 63.200 -0.383 0.000 0.773 62 S HN 0.446 nan 8.310 nan 0.000 0.529 63 A N 2.463 125.272 122.820 -0.017 0.000 3.370 63 A HA 0.565 4.880 4.320 -0.009 0.000 0.295 63 A C -2.564 175.044 177.584 0.040 0.000 1.030 63 A CA -1.221 50.828 52.037 0.019 0.000 0.883 63 A CB 0.363 19.364 19.000 0.000 0.000 1.191 63 A HN 0.398 nan 8.150 nan 0.000 0.507 64 P HA 0.403 nan 4.420 nan 0.000 0.273 64 P C 0.455 177.796 177.300 0.070 0.000 1.250 64 P CA 0.002 63.153 63.100 0.086 0.000 0.793 64 P CB 0.746 32.526 31.700 0.133 0.000 1.011 65 A N 0.968 123.827 122.820 0.064 0.000 2.507 65 A HA 0.248 4.563 4.320 -0.009 0.000 0.235 65 A C 1.199 178.819 177.584 0.061 0.000 1.070 65 A CA 0.678 52.747 52.037 0.053 0.000 0.768 65 A CB -0.695 18.333 19.000 0.047 0.000 1.011 65 A HN 0.668 nan 8.150 nan 0.000 0.502 66 T N -2.076 112.507 114.554 0.050 0.000 3.129 66 T HA 0.169 4.514 4.350 -0.009 0.000 0.267 66 T C 0.197 174.922 174.700 0.042 0.000 1.018 66 T CA 0.486 62.616 62.100 0.050 0.000 0.903 66 T CB -0.103 68.791 68.868 0.043 0.000 1.067 66 T HN 0.695 nan 8.240 nan 0.000 0.549 67 D N 0.712 121.135 120.400 0.039 0.000 2.340 67 D HA 0.268 4.902 4.640 -0.009 0.000 0.217 67 D C 1.649 177.967 176.300 0.030 0.000 1.081 67 D CA 0.327 54.346 54.000 0.031 0.000 0.842 67 D CB -0.441 40.375 40.800 0.027 0.000 0.934 67 D HN 0.511 nan 8.370 nan 0.000 0.511 68 G N -0.158 108.663 108.800 0.036 0.000 2.213 68 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.236 68 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.236 68 G C 0.494 175.411 174.900 0.028 0.000 0.991 68 G CA 0.158 45.276 45.100 0.030 0.000 0.629 68 G HN 0.425 nan 8.290 nan 0.000 0.517 69 S N 0.858 116.578 115.700 0.035 0.000 2.569 69 S HA 0.475 4.940 4.470 -0.009 0.000 0.274 69 S C 1.206 175.838 174.600 0.052 0.000 1.353 69 S CA 0.220 58.443 58.200 0.038 0.000 1.023 69 S CB 1.018 64.243 63.200 0.042 0.000 0.876 69 S HN 1.357 nan 8.310 nan 0.000 0.540 70 G N 0.667 109.498 108.800 0.052 0.000 2.599 70 G HA2 0.420 4.374 3.960 -0.009 0.000 0.264 70 G HA3 0.420 4.374 3.960 -0.009 0.000 0.264 70 G C -0.603 174.374 174.900 0.129 0.000 1.200 70 G CA -0.533 44.611 45.100 0.074 0.000 0.896 70 G HN 0.584 nan 8.290 nan 0.000 0.536 71 T N 0.862 115.540 114.554 0.208 0.000 2.743 71 T HA 0.545 4.890 4.350 -0.009 0.000 0.292 71 T C 0.580 175.411 174.700 0.218 0.000 0.972 71 T CA -0.031 62.213 62.100 0.240 0.000 0.967 71 T CB 1.178 70.249 68.868 0.340 0.000 0.926 71 T HN 0.813 nan 8.240 nan 0.000 0.459 72 A N 4.433 127.355 122.820 0.170 0.000 2.425 72 A HA 0.747 5.062 4.320 -0.009 0.000 0.249 72 A C 0.078 177.780 177.584 0.197 0.000 1.084 72 A CA -0.451 51.676 52.037 0.151 0.000 0.781 72 A CB -0.123 18.939 19.000 0.104 0.000 1.019 72 A HN 0.978 nan 8.150 nan 0.000 0.490 73 L N -0.498 120.846 121.223 0.201 0.000 2.720 73 L HA 1.014 5.348 4.340 -0.009 0.000 0.261 73 L C -0.326 176.686 176.870 0.237 0.000 1.046 73 L CA -0.557 54.440 54.840 0.262 0.000 0.886 73 L CB 1.719 43.971 42.059 0.320 0.000 1.493 73 L HN 1.124 nan 8.230 nan 0.000 0.407 74 G N -0.371 108.607 108.800 0.297 0.000 2.673 74 G HA2 0.648 4.602 3.960 -0.009 0.000 0.292 74 G HA3 0.648 4.602 3.960 -0.009 0.000 0.292 74 G C -2.520 172.623 174.900 0.405 0.000 1.450 74 G CA -0.224 45.013 45.100 0.228 0.000 0.837 74 G HN 1.308 nan 8.290 nan 0.000 0.505 75 W N -0.551 120.841 121.300 0.154 0.000 3.074 75 W HA 0.798 5.454 4.660 -0.007 0.000 0.332 75 W C -1.092 175.554 176.519 0.211 0.000 1.253 75 W CA -1.243 56.190 57.345 0.147 0.000 1.180 75 W CB 1.085 30.617 29.460 0.119 0.000 1.445 75 W HN 0.604 nan 8.180 nan 0.000 0.573 76 T N 1.819 116.568 114.554 0.323 0.000 2.876 76 T HA 0.618 4.962 4.350 -0.009 0.000 0.289 76 T C -1.416 173.387 174.700 0.172 0.000 1.014 76 T CA -0.648 61.553 62.100 0.169 0.000 0.986 76 T CB 1.847 70.757 68.868 0.069 0.000 1.021 76 T HN 0.436 nan 8.240 nan 0.000 0.458 77 V N 2.200 122.115 119.914 0.001 0.000 2.444 77 V HA 0.721 4.835 4.120 -0.009 0.000 0.294 77 V C 0.007 175.776 176.094 -0.541 0.000 1.022 77 V CA -0.985 61.111 62.300 -0.339 0.000 0.850 77 V CB 1.525 32.884 31.823 -0.772 0.000 0.992 77 V HN 1.110 nan 8.190 nan 0.000 0.426 78 A N 4.147 126.760 122.820 -0.345 0.000 2.289 78 A HA 0.513 4.828 4.320 -0.009 0.000 0.298 78 A C -0.430 176.994 177.584 -0.268 0.000 1.208 78 A CA -0.400 51.490 52.037 -0.246 0.000 0.845 78 A CB 0.117 19.085 19.000 -0.053 0.000 1.125 78 A HN 0.942 nan 8.150 nan 0.000 0.517 79 W N 2.626 123.884 121.300 -0.070 0.000 1.992 79 W HA 0.284 4.938 4.660 -0.009 0.000 0.449 79 W C 0.825 177.400 176.519 0.092 0.000 0.617 79 W CA 0.101 57.318 57.345 -0.214 0.000 2.341 79 W CB 0.062 29.324 29.460 -0.331 0.000 1.156 79 W HN 0.594 nan 8.180 nan 0.000 0.538 80 K N 2.716 123.346 120.400 0.383 0.000 2.426 80 K HA 0.238 4.553 4.320 -0.009 0.000 0.254 80 K C -0.302 176.485 176.600 0.312 0.000 0.936 80 K CA -0.505 55.974 56.287 0.320 0.000 0.801 80 K CB 0.765 33.354 32.500 0.149 0.000 1.139 80 K HN 0.142 nan 8.250 nan 0.000 0.424 81 N N 1.880 120.681 118.700 0.167 0.000 3.343 81 N HA 0.198 4.932 4.740 -0.009 0.000 0.330 81 N C 0.009 175.445 175.510 -0.124 0.000 1.560 81 N CA -0.656 52.347 53.050 -0.078 0.000 0.752 81 N CB -0.064 38.180 38.487 -0.405 0.000 1.863 81 N HN 0.350 nan 8.380 nan 0.000 0.636 82 N N -1.204 117.309 118.700 -0.311 0.000 2.364 82 N HA -0.027 4.707 4.740 -0.009 0.000 0.183 82 N C 0.407 175.632 175.510 -0.475 0.000 1.022 82 N CA 1.108 53.874 53.050 -0.472 0.000 0.883 82 N CB -0.326 37.721 38.487 -0.733 0.000 0.965 82 N HN 0.486 nan 8.380 nan 0.000 0.438 83 Y N -0.254 120.022 120.300 -0.040 0.000 2.522 83 Y HA 0.255 4.800 4.550 -0.010 0.000 0.277 83 Y C 0.876 176.788 175.900 0.020 0.000 1.104 83 Y CA -0.174 57.917 58.100 -0.014 0.000 1.260 83 Y CB 0.431 38.874 38.460 -0.028 0.000 1.151 83 Y HN -0.020 nan 8.280 nan 0.000 0.539 84 R N -1.096 119.509 120.500 0.176 0.000 2.752 84 R HA 0.416 4.750 4.340 -0.009 0.000 0.277 84 R C -2.056 174.331 176.300 0.145 0.000 1.024 84 R CA -0.969 55.215 56.100 0.141 0.000 0.866 84 R CB 0.742 31.135 30.300 0.154 0.000 1.278 84 R HN -0.131 nan 8.270 nan 0.000 0.473 85 N N -0.531 118.189 118.700 0.034 0.000 2.500 85 N HA 0.416 5.151 4.740 -0.009 0.000 0.291 85 N C -0.775 174.583 175.510 -0.253 0.000 1.092 85 N CA -0.122 52.881 53.050 -0.079 0.000 0.890 85 N CB 2.321 40.692 38.487 -0.195 0.000 1.466 85 N HN 0.751 nan 8.380 nan 0.000 0.507 86 A N 2.177 124.939 122.820 -0.097 0.000 2.218 86 A HA 0.112 4.426 4.320 -0.009 0.000 0.209 86 A C 0.018 177.570 177.584 -0.054 0.000 1.168 86 A CA 0.283 52.265 52.037 -0.091 0.000 0.804 86 A CB -0.547 18.421 19.000 -0.054 0.000 0.834 86 A HN 0.817 nan 8.150 nan 0.000 0.482 87 H N 0.288 119.413 119.070 0.091 0.000 2.677 87 H HA -0.143 4.407 4.556 -0.010 0.000 0.321 87 H C 0.086 175.449 175.328 0.058 0.000 1.171 87 H CA 0.867 56.953 56.048 0.064 0.000 1.139 87 H CB -2.186 27.597 29.762 0.035 0.000 1.515 87 H HN 0.832 nan 8.280 nan 0.000 0.423 88 S N -1.691 114.116 115.700 0.178 0.000 2.588 88 S HA 0.914 5.378 4.470 -0.009 0.000 0.269 88 S C -0.767 173.986 174.600 0.255 0.000 1.157 88 S CA -0.452 57.849 58.200 0.169 0.000 0.824 88 S CB 3.129 66.390 63.200 0.101 0.000 1.126 88 S HN 0.978 nan 8.310 nan 0.000 0.464 89 A N 0.825 123.760 122.820 0.192 0.000 2.520 89 A HA 0.832 5.146 4.320 -0.009 0.000 0.298 89 A C -0.615 176.994 177.584 0.042 0.000 1.051 89 A CA -0.725 51.358 52.037 0.077 0.000 0.690 89 A CB 1.686 20.679 19.000 -0.012 0.000 1.281 89 A HN 0.869 nan 8.150 nan 0.000 0.402 90 T N 2.014 116.531 114.554 -0.063 0.000 2.829 90 T HA 0.701 5.045 4.350 -0.009 0.000 0.280 90 T C 0.036 174.484 174.700 -0.419 0.000 0.999 90 T CA -0.128 61.772 62.100 -0.332 0.000 0.983 90 T CB 1.418 69.862 68.868 -0.707 0.000 0.968 90 T HN 1.021 nan 8.240 nan 0.000 0.446 91 T N 0.199 114.505 114.554 -0.413 0.000 2.823 91 T HA 0.626 4.971 4.350 -0.009 0.000 0.279 91 T C -0.999 173.431 174.700 -0.449 0.000 0.998 91 T CA -0.875 61.047 62.100 -0.297 0.000 0.994 91 T CB 1.152 69.934 68.868 -0.143 0.000 0.960 91 T HN 0.569 nan 8.240 nan 0.000 0.448 92 W N 1.683 122.600 121.300 -0.637 0.000 2.587 92 W HA 0.567 5.223 4.660 -0.007 0.000 0.324 92 W C -0.045 176.120 176.519 -0.589 0.000 1.040 92 W CA -0.900 56.013 57.345 -0.721 0.000 1.222 92 W CB 2.273 30.818 29.460 -1.524 0.000 1.381 92 W HN 0.698 nan 8.180 nan 0.000 0.483 93 S N 1.940 117.576 115.700 -0.107 0.000 2.519 93 S HA 0.872 5.337 4.470 -0.009 0.000 0.309 93 S C -0.085 174.517 174.600 0.003 0.000 1.100 93 S CA -0.031 58.143 58.200 -0.042 0.000 1.059 93 S CB 1.271 64.452 63.200 -0.032 0.000 1.008 93 S HN 0.749 nan 8.310 nan 0.000 0.478 94 G N 2.762 111.592 108.800 0.050 0.000 2.500 94 G HA2 0.546 4.500 3.960 -0.009 0.000 0.299 94 G HA3 0.546 4.500 3.960 -0.009 0.000 0.299 94 G C -2.120 172.845 174.900 0.107 0.000 1.242 94 G CA -0.691 44.454 45.100 0.076 0.000 0.859 94 G HN 0.849 nan 8.290 nan 0.000 0.481 95 Q N -1.186 118.680 119.800 0.109 0.000 2.345 95 Q HA 0.590 4.925 4.340 -0.009 0.000 0.275 95 Q C -1.925 174.153 176.000 0.131 0.000 1.063 95 Q CA -1.040 54.840 55.803 0.127 0.000 0.819 95 Q CB 2.639 31.434 28.738 0.095 0.000 1.356 95 Q HN 0.731 nan 8.270 nan 0.000 0.418 96 Y N 1.969 122.286 120.300 0.030 0.000 2.316 96 Y HA 0.536 5.081 4.550 -0.010 0.000 0.331 96 Y C -1.386 174.544 175.900 0.050 0.000 1.083 96 Y CA -0.440 57.659 58.100 -0.002 0.000 1.206 96 Y CB 1.249 39.698 38.460 -0.018 0.000 1.195 96 Y HN 0.504 nan 8.280 nan 0.000 0.497 97 V N 7.262 126.822 119.914 -0.589 0.000 2.444 97 V HA 0.567 4.681 4.120 -0.009 0.000 0.294 97 V C 0.566 176.219 176.094 -0.736 0.000 1.022 97 V CA -0.372 61.639 62.300 -0.482 0.000 0.850 97 V CB 0.976 32.693 31.823 -0.177 0.000 0.992 97 V HN 1.072 nan 8.190 nan 0.000 0.426 98 G N 2.324 110.765 108.800 -0.597 0.000 2.510 98 G HA2 0.763 4.717 3.960 -0.009 0.000 0.280 98 G HA3 0.763 4.717 3.960 -0.009 0.000 0.280 98 G C 0.307 175.162 174.900 -0.076 0.000 1.386 98 G CA 0.144 45.070 45.100 -0.290 0.000 1.047 98 G HN 1.629 nan 8.290 nan 0.000 0.527 99 G N -2.305 106.507 108.800 0.019 0.000 2.526 99 G HA2 0.349 4.304 3.960 -0.009 0.000 0.250 99 G HA3 0.349 4.304 3.960 -0.009 0.000 0.250 99 G C 1.064 175.982 174.900 0.029 0.000 1.289 99 G CA 0.621 45.735 45.100 0.023 0.000 0.947 99 G HN 1.705 nan 8.290 nan 0.000 0.517 100 A N -0.556 122.277 122.820 0.022 0.000 1.940 100 A HA 0.195 4.509 4.320 -0.009 0.000 0.219 100 A C 1.304 178.903 177.584 0.025 0.000 1.176 100 A CA 2.313 54.363 52.037 0.020 0.000 0.631 100 A CB -0.349 18.660 19.000 0.016 0.000 0.814 100 A HN 0.823 nan 8.150 nan 0.000 0.446 101 E N 0.268 120.486 120.200 0.030 0.000 3.170 101 E HA 0.523 4.867 4.350 -0.009 0.000 0.212 101 E C -0.320 176.318 176.600 0.063 0.000 1.143 101 E CA -0.341 56.086 56.400 0.045 0.000 1.139 101 E CB 0.671 30.395 29.700 0.041 0.000 1.346 101 E HN 0.474 nan 8.360 nan 0.000 0.432 102 A N 3.052 125.923 122.820 0.085 0.000 2.483 102 A HA 0.360 4.674 4.320 -0.009 0.000 0.238 102 A C 0.373 178.128 177.584 0.284 0.000 1.070 102 A CA -0.004 52.117 52.037 0.140 0.000 0.770 102 A CB 0.230 19.372 19.000 0.237 0.000 1.008 102 A HN 0.646 nan 8.150 nan 0.000 0.497 103 R N 0.821 121.453 120.500 0.220 0.000 2.643 103 R HA 0.687 5.021 4.340 -0.009 0.000 0.269 103 R C -1.907 174.407 176.300 0.023 0.000 1.037 103 R CA -0.790 55.448 56.100 0.230 0.000 0.894 103 R CB 1.171 31.549 30.300 0.130 0.000 1.238 103 R HN 0.436 nan 8.270 nan 0.000 0.459 104 I N 2.505 123.034 120.570 -0.067 0.000 2.382 104 I HA 0.290 4.454 4.170 -0.009 0.000 0.285 104 I C -0.757 175.381 176.117 0.035 0.000 1.007 104 I CA -1.038 60.198 61.300 -0.107 0.000 1.142 104 I CB 1.711 39.511 38.000 -0.334 0.000 1.289 104 I HN 0.485 nan 8.210 nan 0.000 0.453 105 N N 5.180 123.919 118.700 0.066 0.000 2.425 105 N HA 0.428 5.163 4.740 -0.009 0.000 0.268 105 N C -0.318 175.259 175.510 0.111 0.000 0.991 105 N CA -0.238 52.871 53.050 0.098 0.000 0.931 105 N CB 2.073 40.604 38.487 0.073 0.000 1.130 105 N HN 0.629 nan 8.380 nan 0.000 0.493 106 T N -1.029 113.619 114.554 0.157 0.000 2.906 106 T HA 0.521 4.866 4.350 -0.009 0.000 0.295 106 T C -0.547 174.242 174.700 0.149 0.000 1.075 106 T CA -0.871 61.325 62.100 0.160 0.000 1.005 106 T CB 2.083 71.098 68.868 0.245 0.000 1.136 106 T HN 0.290 nan 8.240 nan 0.000 0.498 107 Q N 0.875 120.711 119.800 0.060 0.000 2.348 107 Q HA 0.599 4.933 4.340 -0.009 0.000 0.271 107 Q C -1.063 174.894 176.000 -0.072 0.000 1.067 107 Q CA -1.028 54.738 55.803 -0.063 0.000 0.839 107 Q CB 2.522 31.195 28.738 -0.109 0.000 1.354 107 Q HN 0.859 nan 8.270 nan 0.000 0.447 108 W N 1.231 122.395 121.300 -0.226 0.000 3.031 108 W HA 0.738 5.395 4.660 -0.006 0.000 0.337 108 W C -2.145 174.158 176.519 -0.360 0.000 1.187 108 W CA -1.058 56.004 57.345 -0.472 0.000 1.166 108 W CB 0.780 29.660 29.460 -0.967 0.000 1.437 108 W HN 0.435 nan 8.180 nan 0.000 0.551 109 L N 3.649 124.895 121.223 0.038 0.000 2.406 109 L HA 0.396 4.730 4.340 -0.009 0.000 0.272 109 L C -0.963 175.923 176.870 0.028 0.000 0.980 109 L CA -0.952 53.911 54.840 0.037 0.000 0.831 109 L CB 1.888 43.914 42.059 -0.056 0.000 1.253 109 L HN 0.303 nan 8.230 nan 0.000 0.406 110 L N 3.284 124.577 121.223 0.116 0.000 2.295 110 L HA 0.563 4.898 4.340 -0.009 0.000 0.281 110 L C -0.427 176.440 176.870 -0.006 0.000 1.018 110 L CA 0.280 55.115 54.840 -0.008 0.000 0.841 110 L CB 1.481 43.493 42.059 -0.079 0.000 1.218 110 L HN 0.457 nan 8.230 nan 0.000 0.424 111 T N 3.146 117.691 114.554 -0.015 0.000 2.767 111 T HA 0.521 4.865 4.350 -0.009 0.000 0.284 111 T C -0.018 174.681 174.700 -0.003 0.000 0.973 111 T CA -0.345 61.745 62.100 -0.017 0.000 0.996 111 T CB 1.030 69.888 68.868 -0.017 0.000 0.927 111 T HN 0.637 nan 8.240 nan 0.000 0.456 112 S N 1.793 117.480 115.700 -0.022 0.000 2.525 112 S HA 0.588 5.053 4.470 -0.009 0.000 0.290 112 S C 0.871 175.468 174.600 -0.005 0.000 1.152 112 S CA -0.887 57.309 58.200 -0.006 0.000 1.072 112 S CB 1.258 64.436 63.200 -0.036 0.000 1.027 112 S HN 0.915 nan 8.310 nan 0.000 0.500 113 G N 2.342 111.158 108.800 0.026 0.000 2.272 113 G HA2 0.404 4.358 3.960 -0.009 0.000 0.247 113 G HA3 0.404 4.358 3.960 -0.009 0.000 0.247 113 G C 0.165 175.051 174.900 -0.023 0.000 1.272 113 G CA -0.094 45.009 45.100 0.004 0.000 0.921 113 G HN 0.711 nan 8.290 nan 0.000 0.495 114 T N -0.935 113.598 114.554 -0.036 0.000 2.865 114 T HA 0.715 5.060 4.350 -0.009 0.000 0.294 114 T C 0.491 175.170 174.700 -0.034 0.000 1.119 114 T CA -0.155 61.916 62.100 -0.048 0.000 1.007 114 T CB 1.457 70.279 68.868 -0.076 0.000 1.225 114 T HN 0.841 nan 8.240 nan 0.000 0.515 115 T N -0.679 113.859 114.554 -0.027 0.000 2.802 115 T HA 0.266 4.610 4.350 -0.009 0.000 0.305 115 T C 1.095 175.797 174.700 0.004 0.000 1.053 115 T CA -0.258 61.837 62.100 -0.010 0.000 1.058 115 T CB 0.246 69.115 68.868 0.001 0.000 0.988 115 T HN 0.733 nan 8.240 nan 0.000 0.539 116 E N 0.769 120.979 120.200 0.016 0.000 2.110 116 E HA -0.080 4.264 4.350 -0.009 0.000 0.193 116 E C 2.462 179.102 176.600 0.066 0.000 0.988 116 E CA 1.052 57.472 56.400 0.033 0.000 0.804 116 E CB -0.418 29.299 29.700 0.028 0.000 0.745 116 E HN 0.805 nan 8.360 nan 0.000 0.458 117 A N 1.502 124.364 122.820 0.070 0.000 2.019 117 A HA -0.144 4.171 4.320 -0.009 0.000 0.219 117 A C 1.645 179.348 177.584 0.198 0.000 1.164 117 A CA 1.186 53.293 52.037 0.117 0.000 0.644 117 A CB -0.113 18.939 19.000 0.088 0.000 0.805 117 A HN 0.109 nan 8.150 nan 0.000 0.449 118 N N -0.550 118.207 118.700 0.095 0.000 2.230 118 N HA 0.233 4.967 4.740 -0.009 0.000 0.202 118 N C 1.392 176.798 175.510 -0.175 0.000 1.119 118 N CA 0.755 53.790 53.050 -0.026 0.000 0.851 118 N CB 0.151 38.590 38.487 -0.080 0.000 0.990 118 N HN 0.421 nan 8.380 nan 0.000 0.497 119 A N 1.268 124.080 122.820 -0.014 0.000 2.019 119 A HA -0.129 4.186 4.320 -0.009 0.000 0.219 119 A C 1.919 179.477 177.584 -0.043 0.000 1.164 119 A CA 0.819 52.837 52.037 -0.032 0.000 0.644 119 A CB -0.927 18.091 19.000 0.030 0.000 0.805 119 A HN 0.631 nan 8.150 nan 0.000 0.449 120 W N 1.344 122.640 121.300 -0.007 0.000 2.364 120 W HA -0.146 4.509 4.660 -0.008 0.000 0.281 120 W C 0.850 177.364 176.519 -0.009 0.000 1.219 120 W CA 1.301 58.641 57.345 -0.009 0.000 1.220 120 W CB -0.520 28.935 29.460 -0.009 0.000 1.127 120 W HN 0.510 nan 8.180 nan 0.000 0.556 121 K N 1.391 121.170 120.400 -1.034 0.000 2.593 121 K HA 0.241 4.555 4.320 -0.009 0.000 0.208 121 K C 1.429 177.758 176.600 -0.452 0.000 1.051 121 K CA 0.616 56.352 56.287 -0.917 0.000 1.111 121 K CB -0.065 31.520 32.500 -1.525 0.000 0.849 121 K HN -0.023 nan 8.250 nan 0.000 0.479 122 S N -0.069 115.459 115.700 -0.287 0.000 2.428 122 S HA -0.049 4.415 4.470 -0.009 0.000 0.230 122 S C 0.557 175.090 174.600 -0.111 0.000 1.014 122 S CA 0.333 58.434 58.200 -0.166 0.000 0.957 122 S CB -0.274 62.864 63.200 -0.104 0.000 0.784 122 S HN 0.241 nan 8.310 nan 0.000 0.499 123 T N 2.434 116.928 114.554 -0.099 0.000 2.847 123 T HA 0.587 4.931 4.350 -0.009 0.000 0.291 123 T C -0.625 174.050 174.700 -0.042 0.000 0.998 123 T CA -0.605 61.463 62.100 -0.053 0.000 0.967 123 T CB 1.430 70.274 68.868 -0.040 0.000 0.954 123 T HN 0.178 nan 8.240 nan 0.000 0.441 124 L N 2.869 124.094 121.223 0.004 0.000 2.357 124 L HA 0.769 5.104 4.340 -0.009 0.000 0.273 124 L C -0.037 176.829 176.870 -0.006 0.000 1.080 124 L CA -0.905 53.958 54.840 0.039 0.000 0.803 124 L CB 1.398 43.552 42.059 0.159 0.000 1.174 124 L HN 0.335 nan 8.230 nan 0.000 0.443 125 V N 1.662 121.438 119.914 -0.231 0.000 2.735 125 V HA 0.982 5.096 4.120 -0.009 0.000 0.310 125 V C -0.148 175.318 176.094 -1.046 0.000 1.061 125 V CA 0.186 62.154 62.300 -0.553 0.000 0.913 125 V CB 1.724 33.354 31.823 -0.322 0.000 1.005 125 V HN 0.867 nan 8.190 nan 0.000 0.428 126 G N 4.037 111.735 108.800 -1.838 0.000 2.634 126 G HA2 0.654 4.609 3.960 -0.009 0.000 0.309 126 G HA3 0.654 4.609 3.960 -0.009 0.000 0.309 126 G C -1.602 172.537 174.900 -1.270 0.000 1.299 126 G CA -0.219 43.938 45.100 -1.570 0.000 0.798 126 G HN 1.478 nan 8.290 nan 0.000 0.490 127 H N -1.263 117.433 119.070 -0.623 0.000 2.856 127 H HA 0.758 5.308 4.556 -0.011 0.000 0.355 127 H C -1.978 173.477 175.328 0.211 0.000 1.079 127 H CA -0.954 54.988 56.048 -0.177 0.000 1.240 127 H CB 2.486 32.182 29.762 -0.111 0.000 1.701 127 H HN 0.274 nan 8.280 nan 0.000 0.527 128 D N 2.182 122.837 120.400 0.424 0.000 2.646 128 D HA 0.371 5.005 4.640 -0.009 0.000 0.245 128 D C -0.579 175.916 176.300 0.324 0.000 1.099 128 D CA -0.510 53.748 54.000 0.430 0.000 0.849 128 D CB 2.365 43.529 40.800 0.605 0.000 1.448 128 D HN 0.627 nan 8.370 nan 0.000 0.489 129 T N 1.818 116.533 114.554 0.268 0.000 2.792 129 T HA 0.572 4.917 4.350 -0.009 0.000 0.280 129 T C -0.176 174.662 174.700 0.230 0.000 0.990 129 T CA -0.501 61.731 62.100 0.220 0.000 0.960 129 T CB 0.697 69.681 68.868 0.194 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 L N 3.606 124.962 121.223 0.222 0.000 2.329 130 L HA 0.714 5.049 4.340 -0.009 0.000 0.279 130 L C 0.690 177.845 176.870 0.475 0.000 1.014 130 L CA -0.548 54.475 54.840 0.304 0.000 0.814 130 L CB 1.966 44.133 42.059 0.181 0.000 1.257 130 L HN 0.769 nan 8.230 nan 0.000 0.424 131 T N -2.303 112.580 114.554 0.548 0.000 2.901 131 T HA 0.457 4.801 4.350 -0.009 0.000 0.293 131 T C 0.522 175.440 174.700 0.363 0.000 1.084 131 T CA -0.948 61.446 62.100 0.491 0.000 1.008 131 T CB 1.930 70.969 68.868 0.285 0.000 1.170 131 T HN 0.298 nan 8.240 nan 0.000 0.509 132 K N -0.087 120.339 120.400 0.044 0.000 2.366 132 K HA 0.228 4.542 4.320 -0.009 0.000 0.198 132 K C 0.571 177.226 176.600 0.092 0.000 1.044 132 K CA 0.327 56.490 56.287 -0.205 0.000 0.973 132 K CB 0.026 32.316 32.500 -0.351 0.000 0.767 132 K HN 0.464 nan 8.250 nan 0.000 0.475 133 V N 2.397 122.392 119.914 0.134 0.000 2.555 133 V HA 0.224 4.338 4.120 -0.009 0.000 0.302 133 V C -0.548 175.561 176.094 0.024 0.000 1.038 133 V CA -0.955 61.383 62.300 0.063 0.000 0.887 133 V CB 1.616 33.439 31.823 -0.001 0.000 0.991 133 V HN 0.245 nan 8.190 nan 0.000 0.434 134 K N 0.000 120.233 120.400 -0.278 0.000 2.780 134 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 134 K CA 0.000 56.139 56.287 -0.247 0.000 0.838 134 K CB 0.000 32.169 32.500 -0.551 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543