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 2qba_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.348 174.600 -0.421 0.000 1.055 1 S CA 0.000 57.491 58.200 -1.182 0.000 1.107 1 S CB 0.000 62.564 63.200 -1.060 0.000 0.593 2 R N -0.200 120.132 120.500 -0.280 0.000 3.736 2 R HA -0.315 4.025 4.340 -0.000 0.000 0.347 2 R C 1.772 178.040 176.300 -0.054 0.000 0.518 2 R CA 2.652 58.677 56.100 -0.125 0.000 1.088 2 R CB -2.123 28.104 30.300 -0.120 0.000 0.808 2 R HN 0.968 nan 8.270 nan 0.000 0.532 3 V N -1.830 118.052 119.914 -0.053 0.000 2.867 3 V HA -0.034 4.086 4.120 -0.000 0.000 0.260 3 V C 1.892 178.004 176.094 0.030 0.000 1.099 3 V CA 2.345 64.636 62.300 -0.014 0.000 1.122 3 V CB -0.622 31.182 31.823 -0.032 0.000 0.708 3 V HN 0.615 nan 8.190 nan 0.000 0.490 4 A N 0.328 123.177 122.820 0.049 0.000 2.030 4 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 4 A C 2.102 179.882 177.584 0.326 0.000 1.164 4 A CA 0.966 53.135 52.037 0.219 0.000 0.697 4 A CB -0.277 18.939 19.000 0.359 0.000 0.827 4 A HN 0.590 nan 8.150 nan 0.000 0.457 5 K N 0.400 120.927 120.400 0.212 0.000 2.437 5 K HA 0.389 4.709 4.320 -0.000 0.000 0.198 5 K C 0.543 177.234 176.600 0.151 0.000 1.024 5 K CA 0.150 56.572 56.287 0.224 0.000 1.148 5 K CB 0.166 32.761 32.500 0.157 0.000 0.860 5 K HN 0.432 nan 8.250 nan 0.000 0.515 6 A N 2.199 125.103 122.820 0.141 0.000 2.406 6 A HA 0.209 4.529 4.320 -0.000 0.000 0.243 6 A C -1.641 176.026 177.584 0.138 0.000 1.082 6 A CA -1.081 51.024 52.037 0.113 0.000 0.786 6 A CB 0.056 19.110 19.000 0.089 0.000 1.029 6 A HN -0.022 nan 8.150 nan 0.000 0.495 7 P HA 0.146 nan 4.420 nan 0.000 0.204 7 P C 0.789 178.160 177.300 0.118 0.000 1.012 7 P CA 1.466 64.620 63.100 0.090 0.000 0.835 7 P CB 0.154 31.892 31.700 0.063 0.000 0.603 8 V N -5.716 114.261 119.914 0.104 0.000 4.243 8 V HA -0.119 4.001 4.120 -0.000 0.000 0.207 8 V C -0.877 175.261 176.094 0.073 0.000 1.632 8 V CA 0.376 62.749 62.300 0.121 0.000 1.039 8 V CB -0.712 31.170 31.823 0.098 0.000 0.841 8 V HN -0.002 nan 8.190 nan 0.000 0.579 9 V N 1.473 121.416 119.914 0.048 0.000 3.677 9 V HA -0.171 3.949 4.120 -0.000 0.000 0.479 9 V C -0.267 175.845 176.094 0.029 0.000 0.682 9 V CA 0.947 63.267 62.300 0.034 0.000 1.977 9 V CB -0.718 31.123 31.823 0.031 0.000 2.402 9 V HN 0.548 nan 8.190 nan 0.000 0.501 10 V N 7.755 127.684 119.914 0.025 0.000 2.204 10 V HA 0.243 4.363 4.120 -0.000 0.000 0.264 10 V C -0.747 175.362 176.094 0.025 0.000 1.106 10 V CA -0.886 61.429 62.300 0.025 0.000 0.947 10 V CB 0.953 32.796 31.823 0.033 0.000 1.164 10 V HN 0.795 nan 8.190 nan 0.000 0.461 11 P HA 0.083 nan 4.420 nan 0.000 0.296 11 P C -0.078 177.229 177.300 0.012 0.000 1.407 11 P CA 0.301 63.407 63.100 0.011 0.000 0.793 11 P CB 0.405 32.107 31.700 0.003 0.000 1.675 12 A N -1.599 121.224 122.820 0.006 0.000 2.330 12 A HA 0.568 4.888 4.320 -0.000 0.000 0.327 12 A C 0.753 178.340 177.584 0.004 0.000 1.155 12 A CA 0.049 52.089 52.037 0.006 0.000 0.803 12 A CB 0.406 19.408 19.000 0.003 0.000 1.208 12 A HN 0.738 nan 8.150 nan 0.000 0.477 13 G N 0.616 109.420 108.800 0.008 0.000 2.179 13 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.260 13 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.260 13 G C 0.328 175.234 174.900 0.010 0.000 0.977 13 G CA 0.289 45.393 45.100 0.006 0.000 0.641 13 G HN 2.090 nan 8.290 nan 0.000 0.533 14 V N -0.274 119.649 119.914 0.015 0.000 2.372 14 V HA 0.563 4.683 4.120 -0.000 0.000 0.261 14 V C 1.359 177.471 176.094 0.030 0.000 1.055 14 V CA 0.185 62.496 62.300 0.019 0.000 0.930 14 V CB 1.017 32.851 31.823 0.018 0.000 1.031 14 V HN 0.339 nan 8.190 nan 0.000 0.479 15 D N 4.972 125.389 120.400 0.029 0.000 2.137 15 D HA -0.233 4.407 4.640 -0.000 0.000 0.189 15 D C 0.636 176.970 176.300 0.056 0.000 0.998 15 D CA 2.310 56.333 54.000 0.038 0.000 0.839 15 D CB -0.064 40.755 40.800 0.031 0.000 0.962 15 D HN 0.919 nan 8.370 nan 0.000 0.446 16 V N -0.629 119.308 119.914 0.039 0.000 5.534 16 V HA -0.222 3.898 4.120 -0.000 0.000 0.325 16 V C 0.089 176.213 176.094 0.050 0.000 0.622 16 V CA 0.720 63.030 62.300 0.017 0.000 1.198 16 V CB -1.801 30.035 31.823 0.021 0.000 1.407 16 V HN 0.509 nan 8.190 nan 0.000 0.477 17 K N 2.776 123.196 120.400 0.034 0.000 2.132 17 K HA 0.942 5.262 4.320 -0.000 0.000 0.241 17 K C -0.384 176.237 176.600 0.034 0.000 1.000 17 K CA -0.538 55.776 56.287 0.044 0.000 0.911 17 K CB 1.789 34.311 32.500 0.037 0.000 1.093 17 K HN 0.732 nan 8.250 nan 0.000 0.460 18 I N 1.273 121.868 120.570 0.042 0.000 2.758 18 I HA 0.268 4.438 4.170 -0.000 0.000 0.283 18 I C -2.215 173.923 176.117 0.035 0.000 1.566 18 I CA -0.290 61.032 61.300 0.036 0.000 1.084 18 I CB 1.271 39.291 38.000 0.033 0.000 1.469 18 I HN 0.740 nan 8.210 nan 0.000 0.422 19 N N 5.806 124.524 118.700 0.030 0.000 2.640 19 N HA 0.630 5.370 4.740 -0.000 0.000 0.262 19 N C 0.388 175.913 175.510 0.025 0.000 1.174 19 N CA 0.232 53.298 53.050 0.026 0.000 0.791 19 N CB 1.916 40.417 38.487 0.023 0.000 1.279 19 N HN 1.022 nan 8.380 nan 0.000 0.535 20 G N 1.132 109.946 108.800 0.024 0.000 4.754 20 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.222 20 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.222 20 G C 0.759 175.677 174.900 0.030 0.000 1.377 20 G CA 0.640 45.755 45.100 0.025 0.000 0.942 20 G HN 0.475 nan 8.290 nan 0.000 0.671 21 Q N -0.872 118.948 119.800 0.033 0.000 2.181 21 Q HA 0.296 4.636 4.340 -0.000 0.000 0.244 21 Q C 0.930 176.956 176.000 0.044 0.000 0.745 21 Q CA 0.709 56.537 55.803 0.042 0.000 0.934 21 Q CB 1.042 29.805 28.738 0.041 0.000 1.220 21 Q HN 0.603 nan 8.270 nan 0.000 0.478 22 V N 2.892 122.827 119.914 0.036 0.000 2.655 22 V HA 0.192 4.312 4.120 -0.000 0.000 0.300 22 V C 0.419 176.537 176.094 0.040 0.000 1.044 22 V CA 0.493 62.815 62.300 0.036 0.000 1.095 22 V CB 0.466 32.306 31.823 0.029 0.000 0.952 22 V HN 0.099 nan 8.190 nan 0.000 0.485 23 I N 4.135 124.734 120.570 0.047 0.000 2.497 23 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 23 I C 0.056 176.201 176.117 0.047 0.000 1.060 23 I CA -0.214 61.116 61.300 0.049 0.000 1.071 23 I CB 2.169 40.213 38.000 0.073 0.000 1.216 23 I HN 0.765 nan 8.210 nan 0.000 0.442 24 T N 4.532 119.109 114.554 0.038 0.000 2.952 24 T HA 0.830 5.180 4.350 -0.000 0.000 0.286 24 T C -0.701 174.020 174.700 0.036 0.000 1.024 24 T CA -0.495 61.627 62.100 0.037 0.000 1.029 24 T CB 1.788 70.674 68.868 0.031 0.000 1.094 24 T HN 0.278 nan 8.240 nan 0.000 0.515 25 I N 2.428 123.020 120.570 0.035 0.000 2.529 25 I HA 0.433 4.603 4.170 -0.000 0.000 0.284 25 I C -0.291 175.842 176.117 0.027 0.000 1.088 25 I CA -0.625 60.694 61.300 0.032 0.000 1.062 25 I CB 2.026 40.048 38.000 0.037 0.000 1.218 25 I HN 0.643 nan 8.210 nan 0.000 0.442 26 K N 4.702 125.116 120.400 0.023 0.000 2.123 26 K HA 0.972 5.292 4.320 -0.000 0.000 0.248 26 K C -0.354 176.253 176.600 0.012 0.000 0.969 26 K CA -0.378 55.920 56.287 0.018 0.000 0.882 26 K CB 2.042 34.553 32.500 0.018 0.000 1.080 26 K HN 0.789 nan 8.250 nan 0.000 0.441 27 G N 1.552 110.356 108.800 0.007 0.000 2.339 27 G HA2 0.058 4.018 3.960 -0.000 0.000 0.302 27 G HA3 0.058 4.018 3.960 -0.000 0.000 0.302 27 G C -1.610 173.287 174.900 -0.005 0.000 1.425 27 G CA -0.749 44.352 45.100 0.001 0.000 0.899 27 G HN 0.772 nan 8.290 nan 0.000 0.619 28 K N 0.347 120.741 120.400 -0.010 0.000 2.559 28 K HA 0.174 4.494 4.320 -0.000 0.000 0.279 28 K C 1.081 177.669 176.600 -0.019 0.000 0.967 28 K CA 1.002 57.281 56.287 -0.013 0.000 1.000 28 K CB 0.558 33.048 32.500 -0.016 0.000 0.890 28 K HN 1.482 nan 8.250 nan 0.000 0.501 29 N N 1.296 119.986 118.700 -0.017 0.000 3.644 29 N HA -0.231 4.509 4.740 -0.000 0.000 0.220 29 N C 0.360 175.863 175.510 -0.011 0.000 0.167 29 N CA 2.563 55.602 53.050 -0.019 0.000 3.334 29 N CB -1.780 36.684 38.487 -0.039 0.000 1.186 29 N HN 0.933 nan 8.380 nan 0.000 0.301 30 G N 0.512 109.302 108.800 -0.017 0.000 2.852 30 G HA2 0.273 4.233 3.960 -0.000 0.000 0.280 30 G HA3 0.273 4.233 3.960 -0.000 0.000 0.280 30 G C -0.489 174.416 174.900 0.008 0.000 0.731 30 G CA 0.014 45.114 45.100 -0.000 0.000 2.037 30 G HN 0.513 nan 8.290 nan 0.000 0.560 31 E N 1.507 121.713 120.200 0.011 0.000 1.774 31 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 31 E C 0.797 177.407 176.600 0.017 0.000 1.207 31 E CA 0.083 56.490 56.400 0.012 0.000 1.054 31 E CB -0.508 29.198 29.700 0.010 0.000 1.074 31 E HN 0.503 nan 8.360 nan 0.000 0.433 32 L N 1.724 122.958 121.223 0.019 0.000 0.626 32 L HA -0.239 4.101 4.340 -0.000 0.000 0.357 32 L C -0.528 176.360 176.870 0.030 0.000 1.004 32 L CA 0.945 55.800 54.840 0.023 0.000 1.223 32 L CB -0.469 41.602 42.059 0.021 0.000 0.120 32 L HN 0.635 nan 8.230 nan 0.000 0.114 33 T N 0.116 114.690 114.554 0.034 0.000 3.477 33 T HA 0.366 4.716 4.350 -0.000 0.000 0.277 33 T C -0.413 174.311 174.700 0.039 0.000 1.090 33 T CA -1.164 60.961 62.100 0.040 0.000 1.635 33 T CB 0.585 69.485 68.868 0.053 0.000 0.817 33 T HN 0.563 nan 8.240 nan 0.000 0.609 34 R N 0.969 121.489 120.500 0.033 0.000 2.543 34 R HA 0.658 4.998 4.340 -0.000 0.000 0.277 34 R C -0.696 175.623 176.300 0.032 0.000 1.074 34 R CA -0.467 55.653 56.100 0.033 0.000 1.076 34 R CB -0.197 30.120 30.300 0.028 0.000 0.993 34 R HN 0.403 nan 8.270 nan 0.000 0.459 35 T N 3.402 117.977 114.554 0.036 0.000 2.991 35 T HA 0.274 4.624 4.350 -0.000 0.000 0.303 35 T C -0.231 174.490 174.700 0.034 0.000 1.015 35 T CA -0.800 61.319 62.100 0.032 0.000 1.007 35 T CB 1.359 70.247 68.868 0.033 0.000 1.034 35 T HN 0.208 nan 8.240 nan 0.000 0.446 36 L N 3.215 124.452 121.223 0.025 0.000 2.439 36 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 36 L C 0.903 177.789 176.870 0.027 0.000 1.179 36 L CA -0.031 54.823 54.840 0.024 0.000 0.828 36 L CB 0.120 42.188 42.059 0.015 0.000 1.106 36 L HN 0.666 nan 8.230 nan 0.000 0.467 37 N N 0.555 119.275 118.700 0.034 0.000 2.669 37 N HA 0.268 5.008 4.740 -0.000 0.000 0.306 37 N C 0.447 175.966 175.510 0.015 0.000 1.352 37 N CA 0.308 53.381 53.050 0.039 0.000 0.886 37 N CB 1.260 39.786 38.487 0.066 0.000 1.107 37 N HN 0.757 nan 8.380 nan 0.000 0.534 38 D N -2.859 117.548 120.400 0.013 0.000 1.948 38 D HA 0.109 4.749 4.640 -0.000 0.000 0.376 38 D C -0.876 175.397 176.300 -0.046 0.000 1.209 38 D CA -0.047 53.935 54.000 -0.031 0.000 1.207 38 D CB 0.404 41.172 40.800 -0.053 0.000 1.980 38 D HN 0.406 nan 8.370 nan 0.000 0.471 39 A N 1.333 124.155 122.820 0.003 0.000 3.208 39 A HA 0.508 4.828 4.320 -0.000 0.000 0.252 39 A C -1.270 176.394 177.584 0.134 0.000 1.225 39 A CA -0.370 51.716 52.037 0.081 0.000 0.980 39 A CB 0.523 19.471 19.000 -0.085 0.000 1.414 39 A HN 0.098 nan 8.150 nan 0.000 0.721 40 V N 0.292 120.282 119.914 0.126 0.000 2.709 40 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 40 V C 0.374 176.529 176.094 0.101 0.000 1.062 40 V CA -0.422 61.960 62.300 0.136 0.000 0.901 40 V CB 2.057 34.003 31.823 0.205 0.000 1.003 40 V HN 0.716 nan 8.190 nan 0.000 0.425 41 E N 2.492 122.726 120.200 0.058 0.000 2.364 41 E HA 0.210 4.559 4.350 -0.000 0.000 0.270 41 E C -0.142 176.436 176.600 -0.037 0.000 1.398 41 E CA -0.201 56.200 56.400 0.000 0.000 1.721 41 E CB 1.008 30.682 29.700 -0.043 0.000 1.525 41 E HN 0.574 nan 8.360 nan 0.000 0.446 42 V N 2.156 122.041 119.914 -0.048 0.000 2.493 42 V HA 0.032 4.152 4.120 -0.000 0.000 0.292 42 V C -0.392 175.562 176.094 -0.234 0.000 1.016 42 V CA 0.482 62.612 62.300 -0.282 0.000 1.097 42 V CB 0.460 32.035 31.823 -0.413 0.000 0.947 42 V HN 0.264 nan 8.190 nan 0.000 0.479 43 K N 5.141 125.394 120.400 -0.246 0.000 2.207 43 K HA 0.336 4.656 4.320 -0.000 0.000 0.255 43 K C 0.432 176.956 176.600 -0.128 0.000 0.941 43 K CA -0.858 55.350 56.287 -0.132 0.000 0.825 43 K CB 1.361 33.816 32.500 -0.076 0.000 1.119 43 K HN 0.791 nan 8.250 nan 0.000 0.430 44 H N 1.880 120.880 119.070 -0.116 0.000 2.470 44 H HA -0.021 4.535 4.556 -0.000 0.000 0.289 44 H C 1.210 176.496 175.328 -0.070 0.000 1.033 44 H CA 1.397 57.389 56.048 -0.093 0.000 1.331 44 H CB 0.457 30.181 29.762 -0.063 0.000 1.414 44 H HN 0.890 nan 8.280 nan 0.000 0.545 45 A N 0.741 123.616 122.820 0.092 0.000 4.832 45 A HA -0.405 3.915 4.320 -0.000 0.000 0.351 45 A C 1.861 179.471 177.584 0.042 0.000 1.699 45 A CA 2.960 55.023 52.037 0.043 0.000 0.731 45 A CB -1.776 17.238 19.000 0.024 0.000 1.480 45 A HN 0.667 nan 8.150 nan 0.000 0.447 46 D N -1.418 119.023 120.400 0.069 0.000 3.105 46 D HA 0.120 4.760 4.640 -0.000 0.000 0.291 46 D C 1.166 177.513 176.300 0.078 0.000 1.218 46 D CA 1.221 55.243 54.000 0.037 0.000 1.029 46 D CB -0.451 40.365 40.800 0.027 0.000 1.207 46 D HN 0.807 nan 8.370 nan 0.000 0.437 47 N N 0.066 118.864 118.700 0.164 0.000 2.160 47 N HA -0.017 4.723 4.740 -0.000 0.000 0.242 47 N C 0.040 175.661 175.510 0.185 0.000 1.204 47 N CA 0.481 53.676 53.050 0.241 0.000 0.813 47 N CB 0.360 38.914 38.487 0.112 0.000 1.384 47 N HN 0.186 nan 8.380 nan 0.000 0.476 48 T N -0.217 114.382 114.554 0.075 0.000 2.913 48 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 48 T C 0.111 174.738 174.700 -0.121 0.000 1.008 48 T CA -0.758 61.329 62.100 -0.022 0.000 1.067 48 T CB 1.243 70.116 68.868 0.007 0.000 0.996 48 T HN 0.015 nan 8.240 nan 0.000 0.513 49 L N 1.547 122.642 121.223 -0.213 0.000 2.456 49 L HA 0.511 4.851 4.340 -0.000 0.000 0.257 49 L C 0.873 177.516 176.870 -0.377 0.000 1.162 49 L CA -0.032 54.561 54.840 -0.412 0.000 0.808 49 L CB 0.880 42.566 42.059 -0.621 0.000 1.136 49 L HN 0.882 nan 8.230 nan 0.000 0.466 50 T N 1.296 115.545 114.554 -0.507 0.000 3.135 50 T HA 0.432 4.782 4.350 -0.000 0.000 0.357 50 T C -0.546 173.979 174.700 -0.292 0.000 1.112 50 T CA -0.379 61.560 62.100 -0.270 0.000 1.290 50 T CB -0.295 68.507 68.868 -0.111 0.000 1.018 50 T HN 0.066 nan 8.240 nan 0.000 0.527 51 F N 1.519 121.487 119.950 0.029 0.000 2.471 51 F HA 0.645 5.172 4.527 -0.000 0.000 0.353 51 F C 1.338 177.156 175.800 0.030 0.000 1.113 51 F CA -0.028 57.992 58.000 0.032 0.000 1.262 51 F CB 0.728 39.761 39.000 0.055 0.000 1.146 51 F HN 0.617 nan 8.300 nan 0.000 0.578 52 G N 1.282 110.158 108.800 0.127 0.000 2.645 52 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 52 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 52 G C -3.346 171.439 174.900 -0.190 0.000 1.415 52 G CA -1.658 43.386 45.100 -0.094 0.000 0.785 52 G HN 0.221 nan 8.290 nan 0.000 0.483 53 P HA 0.176 nan 4.420 nan 0.000 0.269 53 P C -0.205 176.978 177.300 -0.196 0.000 1.252 53 P CA -0.318 62.543 63.100 -0.399 0.000 0.780 53 P CB 0.403 31.640 31.700 -0.771 0.000 0.829 54 R N 5.260 125.736 120.500 -0.039 0.000 2.605 54 R HA 0.009 4.349 4.340 -0.000 0.000 0.271 54 R C -0.003 176.222 176.300 -0.124 0.000 1.418 54 R CA 0.021 56.118 56.100 -0.005 0.000 1.102 54 R CB -1.014 29.397 30.300 0.186 0.000 1.131 54 R HN 0.545 nan 8.270 nan 0.000 0.554 55 D N 1.811 122.103 120.400 -0.179 0.000 2.836 55 D HA -0.116 4.524 4.640 -0.000 0.000 0.220 55 D C 0.825 176.899 176.300 -0.377 0.000 1.094 55 D CA 1.248 55.117 54.000 -0.218 0.000 0.820 55 D CB 0.385 41.083 40.800 -0.170 0.000 1.171 55 D HN 0.631 nan 8.370 nan 0.000 0.507 56 G N 1.632 110.229 108.800 -0.339 0.000 2.201 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.212 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.212 56 G C -0.272 174.374 174.900 -0.424 0.000 0.994 56 G CA -0.114 44.718 45.100 -0.445 0.000 0.644 56 G HN 0.613 nan 8.290 nan 0.000 0.508 57 Y N -0.243 120.047 120.300 -0.016 0.000 2.361 57 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 57 Y C 1.300 177.203 175.900 0.006 0.000 0.965 57 Y CA -0.647 57.452 58.100 -0.003 0.000 1.091 57 Y CB 2.010 40.470 38.460 -0.001 0.000 1.182 57 Y HN 0.134 nan 8.280 nan 0.000 0.450 58 A N 1.593 124.519 122.820 0.177 0.000 1.898 58 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 58 A C 1.679 179.337 177.584 0.123 0.000 1.181 58 A CA 1.727 53.833 52.037 0.116 0.000 0.620 58 A CB -0.435 18.618 19.000 0.088 0.000 0.819 58 A HN 0.905 nan 8.150 nan 0.000 0.442 59 D N 0.392 120.862 120.400 0.118 0.000 2.379 59 D HA 0.067 4.707 4.640 -0.000 0.000 0.243 59 D C 0.956 177.333 176.300 0.128 0.000 1.088 59 D CA 0.651 54.709 54.000 0.096 0.000 0.925 59 D CB -0.826 40.002 40.800 0.047 0.000 0.888 59 D HN 0.309 nan 8.370 nan 0.000 0.529 60 G N -0.814 108.082 108.800 0.160 0.000 2.661 60 G HA2 0.104 4.064 3.960 -0.000 0.000 0.272 60 G HA3 0.104 4.064 3.960 -0.000 0.000 0.272 60 G C 0.260 175.316 174.900 0.261 0.000 1.296 60 G CA 0.182 45.376 45.100 0.157 0.000 0.998 60 G HN 0.431 nan 8.290 nan 0.000 0.553 61 W N -2.143 119.196 121.300 0.064 0.000 1.772 61 W HA -0.383 4.277 4.660 -0.000 0.000 0.288 61 W C 2.530 179.068 176.519 0.032 0.000 1.867 61 W CA 1.997 59.370 57.345 0.047 0.000 2.186 61 W CB -1.370 28.112 29.460 0.036 0.000 0.953 61 W HN 0.783 nan 8.180 nan 0.000 0.446 62 A N -0.811 122.212 122.820 0.338 0.000 1.986 62 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 62 A C 1.447 179.104 177.584 0.121 0.000 1.171 62 A CA 2.589 54.717 52.037 0.152 0.000 0.640 62 A CB -0.839 18.214 19.000 0.089 0.000 0.811 62 A HN 0.554 nan 8.150 nan 0.000 0.451 63 Q N -0.792 119.088 119.800 0.134 0.000 2.224 63 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 63 Q C 2.031 178.081 176.000 0.083 0.000 0.970 63 Q CA 1.658 57.509 55.803 0.081 0.000 0.865 63 Q CB -0.455 28.324 28.738 0.069 0.000 0.922 63 Q HN 0.624 nan 8.270 nan 0.000 0.445 64 A N -1.010 121.898 122.820 0.146 0.000 1.911 64 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 64 A C 2.199 179.839 177.584 0.093 0.000 1.189 64 A CA 1.010 53.140 52.037 0.154 0.000 0.639 64 A CB -1.015 18.116 19.000 0.218 0.000 0.839 64 A HN 0.455 nan 8.150 nan 0.000 0.449 65 G N -0.779 108.113 108.800 0.154 0.000 2.491 65 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 65 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 65 G C 1.706 176.575 174.900 -0.053 0.000 1.180 65 G CA 1.916 47.054 45.100 0.064 0.000 0.774 65 G HN 0.481 nan 8.290 nan 0.000 0.562 66 T N 0.817 115.350 114.554 -0.036 0.000 2.803 66 T HA 0.047 4.397 4.350 -0.000 0.000 0.269 66 T C 2.489 177.110 174.700 -0.132 0.000 1.052 66 T CA 2.023 64.082 62.100 -0.068 0.000 1.136 66 T CB -0.379 68.467 68.868 -0.037 0.000 0.864 66 T HN 0.334 nan 8.240 nan 0.000 0.467 67 A N 0.934 123.652 122.820 -0.169 0.000 2.119 67 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 67 A C 2.369 179.534 177.584 -0.698 0.000 1.152 67 A CA 0.531 52.400 52.037 -0.280 0.000 0.708 67 A CB -0.444 18.467 19.000 -0.149 0.000 0.805 67 A HN 0.301 nan 8.150 nan 0.000 0.460 68 R N 0.318 120.385 120.500 -0.721 0.000 2.070 68 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 68 R C 2.365 178.375 176.300 -0.484 0.000 1.147 68 R CA 1.770 57.295 56.100 -0.959 0.000 0.924 68 R CB -1.052 29.038 30.300 -0.351 0.000 0.827 68 R HN 0.397 nan 8.270 nan 0.000 0.431 69 A N 1.995 124.671 122.820 -0.239 0.000 1.940 69 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 69 A C 2.275 179.793 177.584 -0.109 0.000 1.176 69 A CA 1.129 53.095 52.037 -0.119 0.000 0.631 69 A CB -0.692 18.262 19.000 -0.077 0.000 0.814 69 A HN 0.336 nan 8.150 nan 0.000 0.446 70 L N -0.508 120.626 121.223 -0.148 0.000 2.013 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 70 L C 2.441 179.269 176.870 -0.070 0.000 1.073 70 L CA 1.895 56.674 54.840 -0.102 0.000 0.753 70 L CB -0.864 41.128 42.059 -0.112 0.000 0.890 70 L HN 0.380 nan 8.230 nan 0.000 0.432 71 L N 0.363 121.508 121.223 -0.129 0.000 2.005 71 L HA -0.243 4.096 4.340 -0.000 0.000 0.207 71 L C 2.383 179.282 176.870 0.049 0.000 1.072 71 L CA 1.965 56.802 54.840 -0.005 0.000 0.744 71 L CB -1.426 40.685 42.059 0.087 0.000 0.895 71 L HN 0.478 nan 8.230 nan 0.000 0.433 72 N N -0.020 118.695 118.700 0.024 0.000 2.258 72 N HA -0.217 4.523 4.740 -0.000 0.000 0.187 72 N C 1.916 177.479 175.510 0.088 0.000 1.012 72 N CA 1.703 54.791 53.050 0.063 0.000 0.870 72 N CB 0.096 38.610 38.487 0.045 0.000 0.977 72 N HN 0.555 nan 8.380 nan 0.000 0.434 73 S N 0.506 116.264 115.700 0.097 0.000 2.370 73 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 73 S C 2.145 176.904 174.600 0.265 0.000 1.033 73 S CA 1.497 59.825 58.200 0.213 0.000 1.011 73 S CB -0.417 62.848 63.200 0.109 0.000 0.852 73 S HN 0.304 nan 8.310 nan 0.000 0.457 74 M N 1.278 120.968 119.600 0.151 0.000 2.117 74 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 74 M C 2.314 178.656 176.300 0.070 0.000 1.065 74 M CA 1.228 56.601 55.300 0.122 0.000 1.114 74 M CB -0.843 31.808 32.600 0.084 0.000 1.361 74 M HN 0.200 nan 8.290 nan 0.000 0.408 75 V N 0.739 120.687 119.914 0.058 0.000 2.380 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 75 V C 2.276 178.350 176.094 -0.033 0.000 1.063 75 V CA 1.427 63.740 62.300 0.021 0.000 1.055 75 V CB -0.802 31.043 31.823 0.036 0.000 0.657 75 V HN 0.418 nan 8.190 nan 0.000 0.455 76 I N 0.790 121.327 120.570 -0.056 0.000 2.400 76 I HA 0.004 4.174 4.170 -0.000 0.000 0.248 76 I C 2.649 178.495 176.117 -0.452 0.000 1.109 76 I CA 1.682 62.840 61.300 -0.237 0.000 1.425 76 I CB -2.042 35.804 38.000 -0.257 0.000 1.094 76 I HN 0.360 nan 8.210 nan 0.000 0.425 77 G N 1.442 110.040 108.800 -0.338 0.000 2.470 77 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.220 77 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.220 77 G C 1.343 176.170 174.900 -0.122 0.000 1.121 77 G CA 1.007 45.961 45.100 -0.243 0.000 0.766 77 G HN 0.403 nan 8.290 nan 0.000 0.553 78 V N -2.419 117.444 119.914 -0.086 0.000 3.099 78 V HA 0.499 4.619 4.120 -0.000 0.000 0.356 78 V C 0.828 176.882 176.094 -0.068 0.000 1.364 78 V CA 0.589 62.860 62.300 -0.050 0.000 1.229 78 V CB -0.173 31.642 31.823 -0.013 0.000 1.227 78 V HN 0.077 nan 8.190 nan 0.000 0.493 79 T N -0.426 114.059 114.554 -0.116 0.000 3.359 79 T HA 0.238 4.588 4.350 -0.000 0.000 0.160 79 T C 1.054 175.682 174.700 -0.119 0.000 0.924 79 T CA 0.304 62.342 62.100 -0.103 0.000 0.951 79 T CB 0.315 69.120 68.868 -0.104 0.000 1.404 79 T HN 0.357 nan 8.240 nan 0.000 0.309 80 E N 1.173 121.272 120.200 -0.168 0.000 2.474 80 E HA 0.374 4.724 4.350 -0.000 0.000 0.194 80 E C 1.229 177.713 176.600 -0.193 0.000 1.041 80 E CA 0.667 56.975 56.400 -0.152 0.000 0.874 80 E CB 0.489 30.105 29.700 -0.140 0.000 0.914 80 E HN 0.695 nan 8.360 nan 0.000 0.498 81 G N 1.072 109.690 108.800 -0.303 0.000 2.527 81 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 81 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 81 G C -0.597 173.976 174.900 -0.545 0.000 1.291 81 G CA -0.339 44.578 45.100 -0.305 0.000 0.904 81 G HN 0.124 nan 8.290 nan 0.000 0.577 82 F N 0.368 120.311 119.950 -0.011 0.000 2.643 82 F HA 0.683 5.210 4.527 -0.000 0.000 0.314 82 F C 1.236 177.024 175.800 -0.019 0.000 1.096 82 F CA 0.189 58.179 58.000 -0.017 0.000 0.953 82 F CB 1.628 40.616 39.000 -0.020 0.000 1.345 82 F HN 0.998 nan 8.300 nan 0.000 0.468 83 T N -0.754 113.945 114.554 0.241 0.000 2.750 83 T HA 0.417 4.767 4.350 -0.000 0.000 0.351 83 T C 0.211 174.952 174.700 0.068 0.000 1.082 83 T CA 0.393 62.556 62.100 0.105 0.000 1.022 83 T CB 0.975 69.882 68.868 0.064 0.000 1.249 83 T HN 0.787 nan 8.240 nan 0.000 0.520 84 K N -1.252 119.167 120.400 0.033 0.000 3.026 84 K HA 0.064 4.384 4.320 -0.000 0.000 0.287 84 K C -0.856 175.766 176.600 0.036 0.000 2.775 84 K CA -0.047 56.258 56.287 0.029 0.000 1.542 84 K CB -0.914 31.613 32.500 0.045 0.000 3.003 84 K HN 0.899 nan 8.250 nan 0.000 0.353 85 K N 2.901 123.329 120.400 0.047 0.000 5.135 85 K HA -0.196 4.124 4.320 -0.000 0.000 0.556 85 K C -0.576 176.088 176.600 0.106 0.000 1.469 85 K CA 1.057 57.379 56.287 0.059 0.000 1.255 85 K CB -1.323 31.203 32.500 0.043 0.000 1.862 85 K HN 0.543 nan 8.250 nan 0.000 0.289 86 L N 2.388 123.675 121.223 0.107 0.000 2.481 86 L HA 0.104 4.444 4.340 -0.000 0.000 0.263 86 L C 0.067 176.986 176.870 0.081 0.000 1.537 86 L CA -0.360 54.565 54.840 0.141 0.000 0.741 86 L CB 0.867 43.035 42.059 0.180 0.000 0.974 86 L HN 0.781 nan 8.230 nan 0.000 0.519 87 Q N 2.052 121.890 119.800 0.063 0.000 2.300 87 Q HA 0.278 4.618 4.340 -0.000 0.000 0.280 87 Q C -0.832 175.188 176.000 0.035 0.000 1.033 87 Q CA -0.276 55.551 55.803 0.040 0.000 0.903 87 Q CB 0.946 29.701 28.738 0.030 0.000 1.195 87 Q HN 0.504 nan 8.270 nan 0.000 0.386 88 L N 2.656 123.900 121.223 0.035 0.000 2.282 88 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 88 L C -0.344 176.532 176.870 0.009 0.000 1.033 88 L CA -0.714 54.154 54.840 0.047 0.000 0.807 88 L CB 1.019 43.133 42.059 0.093 0.000 1.209 88 L HN 0.387 nan 8.230 nan 0.000 0.423 89 V N 2.060 121.946 119.914 -0.048 0.000 4.089 89 V HA 0.865 4.985 4.120 -0.000 0.000 0.267 89 V C 1.144 176.966 176.094 -0.455 0.000 0.997 89 V CA 0.098 62.302 62.300 -0.160 0.000 0.788 89 V CB -0.203 31.537 31.823 -0.138 0.000 1.175 89 V HN 1.380 nan 8.190 nan 0.000 0.383 90 G N -1.264 107.155 108.800 -0.634 0.000 2.758 90 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 90 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 90 G C -0.146 174.301 174.900 -0.755 0.000 1.389 90 G CA -0.094 44.223 45.100 -1.304 0.000 0.845 90 G HN 1.505 nan 8.290 nan 0.000 0.572 91 V N -0.168 119.490 119.914 -0.426 0.000 2.233 91 V HA 0.459 4.579 4.120 -0.000 0.000 0.174 91 V C 2.509 178.677 176.094 0.125 0.000 0.888 91 V CA 1.866 64.139 62.300 -0.045 0.000 1.161 91 V CB -1.103 30.758 31.823 0.064 0.000 0.717 91 V HN 2.403 nan 8.190 nan 0.000 0.460 92 G N -1.251 107.687 108.800 0.231 0.000 3.180 92 G HA2 0.159 4.119 3.960 -0.000 0.000 0.246 92 G HA3 0.159 4.119 3.960 -0.000 0.000 0.246 92 G C 0.347 175.427 174.900 0.301 0.000 0.939 92 G CA 0.033 45.256 45.100 0.205 0.000 1.920 92 G HN 0.698 nan 8.290 nan 0.000 0.612 93 Y N 0.705 121.009 120.300 0.008 0.000 2.280 93 Y HA 0.153 4.703 4.550 -0.000 0.000 0.267 93 Y C 1.676 177.567 175.900 -0.015 0.000 1.070 93 Y CA 0.113 58.213 58.100 0.000 0.000 1.079 93 Y CB 0.025 38.488 38.460 0.004 0.000 1.026 93 Y HN 0.505 nan 8.280 nan 0.000 0.479 94 R N 0.436 121.048 120.500 0.187 0.000 3.407 94 R HA -0.184 4.156 4.340 -0.000 0.000 0.637 94 R C -1.113 175.209 176.300 0.036 0.000 0.244 94 R CA 0.193 56.341 56.100 0.080 0.000 1.958 94 R CB -1.549 28.783 30.300 0.053 0.000 0.865 94 R HN 0.417 nan 8.270 nan 0.000 0.624 95 A N 0.410 123.237 122.820 0.012 0.000 3.184 95 A HA 0.974 5.294 4.320 -0.000 0.000 0.206 95 A C 0.439 178.012 177.584 -0.019 0.000 1.262 95 A CA 0.227 52.254 52.037 -0.017 0.000 0.891 95 A CB 0.788 19.779 19.000 -0.015 0.000 1.526 95 A HN 1.855 nan 8.150 nan 0.000 0.508 96 A N -3.264 119.540 122.820 -0.026 0.000 2.249 96 A HA 0.533 4.853 4.320 -0.000 0.000 0.127 96 A C -0.150 177.421 177.584 -0.021 0.000 1.452 96 A CA 0.866 52.890 52.037 -0.021 0.000 2.329 96 A CB -0.514 18.471 19.000 -0.025 0.000 2.363 96 A HN 2.115 nan 8.150 nan 0.000 1.122 97 V N 0.726 120.622 119.914 -0.030 0.000 3.301 97 V HA -0.077 4.043 4.120 -0.000 0.000 0.474 97 V C -0.871 175.209 176.094 -0.023 0.000 0.682 97 V CA 1.155 63.438 62.300 -0.029 0.000 2.015 97 V CB -1.260 30.549 31.823 -0.024 0.000 2.470 97 V HN 0.737 nan 8.190 nan 0.000 0.499 98 K N 3.784 124.170 120.400 -0.024 0.000 2.827 98 K HA 0.587 4.907 4.320 -0.000 0.000 0.186 98 K C 0.828 177.417 176.600 -0.018 0.000 1.093 98 K CA 0.040 56.316 56.287 -0.018 0.000 0.993 98 K CB 1.411 33.902 32.500 -0.015 0.000 1.199 98 K HN 1.529 nan 8.250 nan 0.000 0.598 99 G N 2.701 111.491 108.800 -0.017 0.000 4.933 99 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.285 99 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.285 99 G C 0.342 175.228 174.900 -0.023 0.000 1.596 99 G CA 0.450 45.540 45.100 -0.016 0.000 1.081 99 G HN 0.598 nan 8.290 nan 0.000 0.710 100 N N 0.080 118.763 118.700 -0.029 0.000 2.116 100 N HA 0.242 4.981 4.740 -0.000 0.000 0.230 100 N C 0.286 175.761 175.510 -0.059 0.000 1.326 100 N CA 1.122 54.146 53.050 -0.042 0.000 0.867 100 N CB 0.747 39.213 38.487 -0.034 0.000 1.174 100 N HN 1.529 nan 8.380 nan 0.000 0.506 101 V N -0.205 119.681 119.914 -0.047 0.000 2.276 101 V HA 0.537 4.657 4.120 -0.000 0.000 0.268 101 V C 0.362 176.427 176.094 -0.048 0.000 1.032 101 V CA -0.949 61.324 62.300 -0.046 0.000 0.810 101 V CB 0.284 32.095 31.823 -0.020 0.000 1.060 101 V HN 0.009 nan 8.190 nan 0.000 0.446 102 I N 4.339 124.868 120.570 -0.069 0.000 2.886 102 I HA -0.032 4.138 4.170 -0.000 0.000 0.293 102 I C 1.089 177.164 176.117 -0.070 0.000 1.157 102 I CA 0.534 61.795 61.300 -0.065 0.000 1.472 102 I CB -0.292 37.663 38.000 -0.075 0.000 1.492 102 I HN 0.710 nan 8.210 nan 0.000 0.652 103 N N 8.235 126.900 118.700 -0.058 0.000 2.406 103 N HA 0.112 4.851 4.740 -0.000 0.000 0.274 103 N C -0.782 174.672 175.510 -0.093 0.000 1.249 103 N CA 0.263 53.274 53.050 -0.064 0.000 0.951 103 N CB 0.448 38.911 38.487 -0.040 0.000 1.241 103 N HN 0.530 nan 8.380 nan 0.000 0.485 104 L N 1.903 123.034 121.223 -0.153 0.000 2.344 104 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 104 L C 0.021 176.774 176.870 -0.196 0.000 1.035 104 L CA -0.577 54.144 54.840 -0.199 0.000 0.807 104 L CB 1.575 43.431 42.059 -0.338 0.000 1.237 104 L HN 0.410 nan 8.230 nan 0.000 0.442 105 S N 3.546 119.140 115.700 -0.176 0.000 2.536 105 S HA 0.500 4.970 4.470 -0.000 0.000 0.246 105 S C -1.121 173.375 174.600 -0.173 0.000 1.077 105 S CA -0.600 57.504 58.200 -0.161 0.000 1.091 105 S CB 0.888 64.037 63.200 -0.084 0.000 1.148 105 S HN 0.468 nan 8.310 nan 0.000 0.447 106 L N -0.258 120.803 121.223 -0.270 0.000 2.505 106 L HA 0.931 5.271 4.340 -0.000 0.000 0.266 106 L C 0.762 177.400 176.870 -0.386 0.000 0.954 106 L CA -0.687 53.864 54.840 -0.482 0.000 0.852 106 L CB 1.008 42.618 42.059 -0.748 0.000 1.282 106 L HN 0.688 nan 8.230 nan 0.000 0.403 107 G N 1.875 110.449 108.800 -0.377 0.000 5.260 107 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.276 107 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.276 107 G C 0.176 175.076 174.900 0.001 0.000 1.357 107 G CA 0.753 45.772 45.100 -0.135 0.000 1.008 107 G HN 0.594 nan 8.290 nan 0.000 0.777 108 F N 2.654 122.462 119.950 -0.236 0.000 2.637 108 F HA 0.243 4.770 4.527 -0.000 0.000 0.372 108 F C 2.032 177.711 175.800 -0.201 0.000 1.107 108 F CA 0.646 58.493 58.000 -0.254 0.000 1.325 108 F CB 0.413 39.131 39.000 -0.470 0.000 1.016 108 F HN 0.491 nan 8.300 nan 0.000 0.593 109 S N 2.757 118.524 115.700 0.112 0.000 2.954 109 S HA 0.038 4.508 4.470 -0.000 0.000 0.234 109 S C -0.131 174.662 174.600 0.322 0.000 0.978 109 S CA 0.341 58.657 58.200 0.193 0.000 1.045 109 S CB -1.366 61.948 63.200 0.190 0.000 0.807 109 S HN 0.794 nan 8.310 nan 0.000 0.508 110 H N -3.613 115.517 119.070 0.100 0.000 2.969 110 H HA 0.459 5.015 4.556 -0.000 0.000 0.304 110 H C -3.582 171.769 175.328 0.038 0.000 1.400 110 H CA -1.775 54.311 56.048 0.064 0.000 1.182 110 H CB -0.387 29.415 29.762 0.066 0.000 1.865 110 H HN -0.014 nan 8.280 nan 0.000 0.512 111 P HA 0.108 nan 4.420 nan 0.000 0.293 111 P C 0.401 177.642 177.300 -0.099 0.000 1.285 111 P CA -0.015 63.064 63.100 -0.035 0.000 0.775 111 P CB 0.737 32.444 31.700 0.011 0.000 1.351 112 V N -3.119 116.726 119.914 -0.114 0.000 4.454 112 V HA 0.112 4.232 4.120 -0.000 0.000 0.159 112 V C -1.136 174.913 176.094 -0.074 0.000 1.262 112 V CA 0.257 62.466 62.300 -0.151 0.000 1.223 112 V CB -0.750 30.839 31.823 -0.390 0.000 1.452 112 V HN 0.506 nan 8.190 nan 0.000 0.595 113 D N 1.693 122.032 120.400 -0.101 0.000 3.830 113 D HA -0.183 4.457 4.640 -0.000 0.000 0.247 113 D C -0.353 175.970 176.300 0.038 0.000 1.073 113 D CA 0.831 54.810 54.000 -0.034 0.000 1.116 113 D CB -1.411 39.386 40.800 -0.005 0.000 0.909 113 D HN 0.815 nan 8.370 nan 0.000 0.418 114 H N 1.826 120.830 119.070 -0.110 0.000 2.552 114 H HA 0.231 4.787 4.556 -0.000 0.000 0.311 114 H C 0.315 175.630 175.328 -0.022 0.000 1.071 114 H CA -0.838 55.183 56.048 -0.045 0.000 1.307 114 H CB 0.925 30.646 29.762 -0.068 0.000 1.416 114 H HN 0.141 nan 8.280 nan 0.000 0.464 115 Q N 5.373 125.207 119.800 0.057 0.000 2.296 115 Q HA 0.167 4.507 4.340 -0.000 0.000 0.257 115 Q C -0.840 175.014 176.000 -0.243 0.000 0.942 115 Q CA -0.931 54.821 55.803 -0.084 0.000 0.939 115 Q CB 1.601 30.346 28.738 0.011 0.000 1.198 115 Q HN 0.432 nan 8.270 nan 0.000 0.429 116 L N 5.064 126.130 121.223 -0.262 0.000 2.439 116 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 116 L C -1.360 175.453 176.870 -0.095 0.000 1.179 116 L CA -1.028 53.677 54.840 -0.225 0.000 0.828 116 L CB -0.550 41.412 42.059 -0.162 0.000 1.106 116 L HN 0.501 nan 8.230 nan 0.000 0.467 117 P HA -0.061 nan 4.420 nan 0.000 0.211 117 P C 0.103 177.396 177.300 -0.012 0.000 1.119 117 P CA 1.387 64.480 63.100 -0.013 0.000 0.815 117 P CB 0.311 32.012 31.700 0.003 0.000 0.550 118 A N -1.977 120.841 122.820 -0.003 0.000 1.848 118 A HA 0.409 4.729 4.320 -0.000 0.000 0.184 118 A C 1.669 179.256 177.584 0.004 0.000 1.946 118 A CA 0.581 52.618 52.037 0.000 0.000 1.093 118 A CB -0.939 18.065 19.000 0.006 0.000 1.014 118 A HN 0.311 nan 8.150 nan 0.000 0.638 119 G N 0.660 109.468 108.800 0.013 0.000 3.180 119 G HA2 0.419 4.379 3.960 -0.000 0.000 0.246 119 G HA3 0.419 4.379 3.960 -0.000 0.000 0.246 119 G C -0.173 174.743 174.900 0.026 0.000 0.939 119 G CA 0.502 45.615 45.100 0.022 0.000 1.920 119 G HN 0.481 nan 8.290 nan 0.000 0.612 120 I N -0.097 120.481 120.570 0.014 0.000 2.741 120 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 120 I C -1.428 174.687 176.117 -0.004 0.000 1.482 120 I CA -0.187 61.120 61.300 0.013 0.000 1.050 120 I CB 1.885 39.891 38.000 0.010 0.000 1.388 120 I HN -0.009 nan 8.210 nan 0.000 0.428 121 T N 6.021 120.575 114.554 0.001 0.000 2.909 121 T HA 0.869 5.219 4.350 -0.000 0.000 0.299 121 T C -0.604 174.093 174.700 -0.006 0.000 1.073 121 T CA -0.480 61.614 62.100 -0.009 0.000 0.999 121 T CB 1.937 70.803 68.868 -0.004 0.000 1.098 121 T HN 0.781 nan 8.240 nan 0.000 0.477 122 A N 1.811 124.621 122.820 -0.016 0.000 2.374 122 A HA 0.853 5.173 4.320 -0.000 0.000 0.317 122 A C -0.707 176.871 177.584 -0.010 0.000 1.094 122 A CA -0.680 51.351 52.037 -0.010 0.000 0.765 122 A CB 1.549 20.537 19.000 -0.019 0.000 1.268 122 A HN 0.751 nan 8.150 nan 0.000 0.438 123 E N 0.258 120.457 120.200 -0.002 0.000 2.343 123 E HA 0.449 4.799 4.350 -0.000 0.000 0.270 123 E C -1.668 174.932 176.600 0.000 0.000 0.895 123 E CA -0.511 55.888 56.400 -0.002 0.000 0.767 123 E CB 2.117 31.818 29.700 0.001 0.000 1.248 123 E HN 0.710 nan 8.360 nan 0.000 0.440 124 C N 6.311 125.610 119.300 -0.002 0.000 2.357 124 C HA 0.455 4.915 4.460 -0.000 0.000 0.300 124 C C -1.643 173.349 174.990 0.003 0.000 1.074 124 C CA -2.007 57.012 59.018 0.001 0.000 1.566 124 C CB -0.648 27.090 27.740 -0.004 0.000 1.791 124 C HN 0.647 nan 8.230 nan 0.000 0.415 125 P HA -0.033 nan 4.420 nan 0.000 0.202 125 P C 0.467 177.771 177.300 0.006 0.000 1.149 125 P CA 1.476 64.579 63.100 0.006 0.000 0.931 125 P CB 0.006 31.711 31.700 0.008 0.000 0.762 126 T N -0.272 114.286 114.554 0.007 0.000 2.913 126 T HA 0.065 4.415 4.350 -0.000 0.000 0.287 126 T C 1.051 175.756 174.700 0.008 0.000 1.008 126 T CA -0.316 61.788 62.100 0.007 0.000 1.067 126 T CB 0.871 69.744 68.868 0.007 0.000 0.996 126 T HN 0.119 nan 8.240 nan 0.000 0.513 127 Q N 1.359 121.164 119.800 0.008 0.000 2.325 127 Q HA -0.154 4.186 4.340 -0.000 0.000 0.211 127 Q C 0.799 176.808 176.000 0.016 0.000 0.988 127 Q CA 1.328 57.138 55.803 0.011 0.000 0.887 127 Q CB -0.100 28.646 28.738 0.012 0.000 0.915 127 Q HN 0.799 nan 8.270 nan 0.000 0.440 128 T N -1.750 112.814 114.554 0.016 0.000 3.378 128 T HA 0.532 4.882 4.350 -0.000 0.000 0.359 128 T C -0.786 173.925 174.700 0.018 0.000 1.815 128 T CA -0.705 61.408 62.100 0.022 0.000 1.509 128 T CB 0.832 69.710 68.868 0.016 0.000 1.049 128 T HN 0.278 nan 8.240 nan 0.000 0.705 129 E N 1.979 122.190 120.200 0.018 0.000 2.419 129 E HA 0.493 4.843 4.350 -0.000 0.000 0.285 129 E C -1.981 174.630 176.600 0.019 0.000 1.079 129 E CA -0.816 55.596 56.400 0.021 0.000 0.864 129 E CB 1.645 31.355 29.700 0.017 0.000 1.216 129 E HN 0.561 nan 8.360 nan 0.000 0.428 130 I N 3.376 123.962 120.570 0.027 0.000 2.571 130 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 130 I C -0.969 175.170 176.117 0.036 0.000 1.115 130 I CA -1.036 60.279 61.300 0.026 0.000 1.045 130 I CB 2.055 40.071 38.000 0.026 0.000 1.238 130 I HN 0.363 nan 8.210 nan 0.000 0.424 131 V N 5.172 125.102 119.914 0.027 0.000 2.525 131 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 131 V C -0.628 175.481 176.094 0.026 0.000 1.034 131 V CA -0.771 61.547 62.300 0.031 0.000 0.863 131 V CB 1.470 33.308 31.823 0.025 0.000 0.999 131 V HN 0.609 nan 8.190 nan 0.000 0.423 132 L N 1.718 122.961 121.223 0.034 0.000 2.317 132 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 132 L C -0.271 176.623 176.870 0.040 0.000 1.024 132 L CA -0.726 54.132 54.840 0.029 0.000 0.810 132 L CB 1.467 43.544 42.059 0.030 0.000 1.240 132 L HN 0.569 nan 8.230 nan 0.000 0.427 133 K N 2.722 123.143 120.400 0.035 0.000 2.307 133 K HA 0.793 5.113 4.320 -0.000 0.000 0.263 133 K C -0.192 176.441 176.600 0.056 0.000 0.973 133 K CA -0.505 55.809 56.287 0.046 0.000 0.846 133 K CB 2.094 34.609 32.500 0.025 0.000 1.100 133 K HN 0.936 nan 8.250 nan 0.000 0.438 134 G N 0.236 109.095 108.800 0.099 0.000 2.866 134 G HA2 0.578 4.538 3.960 -0.000 0.000 0.289 134 G HA3 0.578 4.538 3.960 -0.000 0.000 0.289 134 G C -0.430 174.573 174.900 0.173 0.000 1.396 134 G CA -0.490 44.678 45.100 0.112 0.000 0.848 134 G HN 0.485 nan 8.290 nan 0.000 0.515 135 A N -1.315 121.608 122.820 0.171 0.000 2.127 135 A HA 0.398 4.718 4.320 -0.000 0.000 0.204 135 A C 0.471 178.250 177.584 0.324 0.000 1.243 135 A CA 0.524 52.678 52.037 0.194 0.000 0.887 135 A CB 0.288 19.342 19.000 0.090 0.000 0.933 135 A HN 0.441 nan 8.150 nan 0.000 0.479 136 D N 0.325 120.846 120.400 0.203 0.000 2.317 136 D HA 0.210 4.850 4.640 -0.000 0.000 0.234 136 D C 0.817 177.083 176.300 -0.057 0.000 1.112 136 D CA -0.176 53.887 54.000 0.104 0.000 0.840 136 D CB 1.418 42.244 40.800 0.043 0.000 1.078 136 D HN 0.255 nan 8.370 nan 0.000 0.486 137 K N 3.109 123.315 120.400 -0.323 0.000 2.009 137 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 137 K C 1.670 178.064 176.600 -0.345 0.000 1.049 137 K CA 1.080 56.924 56.287 -0.739 0.000 0.929 137 K CB 0.112 32.044 32.500 -0.946 0.000 0.714 137 K HN 0.430 nan 8.250 nan 0.000 0.440 138 Q N 0.840 120.515 119.800 -0.208 0.000 2.014 138 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 138 Q C 2.085 178.035 176.000 -0.083 0.000 0.993 138 Q CA 2.359 58.089 55.803 -0.122 0.000 0.850 138 Q CB -0.455 28.238 28.738 -0.076 0.000 0.916 138 Q HN 0.262 nan 8.270 nan 0.000 0.417 139 V N 1.859 121.740 119.914 -0.056 0.000 2.220 139 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 139 V C 2.616 178.700 176.094 -0.017 0.000 1.056 139 V CA 2.419 64.707 62.300 -0.020 0.000 1.016 139 V CB -1.176 30.646 31.823 -0.002 0.000 0.639 139 V HN 0.606 nan 8.190 nan 0.000 0.446 140 I N 0.813 121.362 120.570 -0.034 0.000 2.151 140 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 140 I C 2.435 178.535 176.117 -0.028 0.000 1.080 140 I CA 2.358 63.645 61.300 -0.021 0.000 1.339 140 I CB -1.711 36.275 38.000 -0.023 0.000 1.039 140 I HN 0.186 nan 8.210 nan 0.000 0.409 141 G N -0.299 108.448 108.800 -0.089 0.000 2.442 141 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 141 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 141 G C 1.596 176.498 174.900 0.004 0.000 1.141 141 G CA 1.218 46.265 45.100 -0.089 0.000 0.763 141 G HN 0.554 nan 8.290 nan 0.000 0.554 142 Q N 0.742 120.548 119.800 0.009 0.000 1.969 142 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 142 Q C 2.711 178.767 176.000 0.093 0.000 0.978 142 Q CA 2.462 58.293 55.803 0.046 0.000 0.830 142 Q CB -0.827 27.926 28.738 0.025 0.000 0.896 142 Q HN 0.496 nan 8.270 nan 0.000 0.431 143 V N -0.724 119.245 119.914 0.093 0.000 2.660 143 V HA -0.161 3.959 4.120 -0.000 0.000 0.257 143 V C 2.027 178.230 176.094 0.182 0.000 1.088 143 V CA 1.883 64.272 62.300 0.149 0.000 1.106 143 V CB -1.624 30.258 31.823 0.099 0.000 0.686 143 V HN 0.422 nan 8.190 nan 0.000 0.481 144 A N 0.913 123.836 122.820 0.171 0.000 1.855 144 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 144 A C 2.573 180.344 177.584 0.312 0.000 1.191 144 A CA 2.380 54.578 52.037 0.269 0.000 0.613 144 A CB -1.253 17.916 19.000 0.281 0.000 0.829 144 A HN 0.978 nan 8.150 nan 0.000 0.442 145 A N 0.204 123.203 122.820 0.298 0.000 1.865 145 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 145 A C 1.775 179.401 177.584 0.069 0.000 1.191 145 A CA 1.879 54.002 52.037 0.143 0.000 0.623 145 A CB -0.878 18.211 19.000 0.148 0.000 0.826 145 A HN 0.547 nan 8.150 nan 0.000 0.444 146 D N -0.049 120.411 120.400 0.099 0.000 2.170 146 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 146 D C 1.926 178.329 176.300 0.171 0.000 1.004 146 D CA 1.613 55.652 54.000 0.065 0.000 0.860 146 D CB -0.280 40.584 40.800 0.108 0.000 0.931 146 D HN 0.492 nan 8.370 nan 0.000 0.448 147 L N 0.466 121.836 121.223 0.245 0.000 2.005 147 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 147 L C 2.505 179.507 176.870 0.221 0.000 1.072 147 L CA 1.235 56.237 54.840 0.269 0.000 0.744 147 L CB -0.262 41.906 42.059 0.182 0.000 0.895 147 L HN 0.028 nan 8.230 nan 0.000 0.433 148 R N 0.851 121.390 120.500 0.066 0.000 2.276 148 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 148 R C 1.652 177.946 176.300 -0.010 0.000 1.017 148 R CA 1.033 57.113 56.100 -0.033 0.000 1.010 148 R CB -0.973 29.159 30.300 -0.280 0.000 0.900 148 R HN 0.163 nan 8.270 nan 0.000 0.469 149 A N -0.090 122.730 122.820 0.001 0.000 2.252 149 A HA 0.062 4.382 4.320 -0.000 0.000 0.207 149 A C 0.624 178.137 177.584 -0.118 0.000 1.194 149 A CA 0.202 52.195 52.037 -0.073 0.000 0.809 149 A CB -0.717 18.212 19.000 -0.120 0.000 0.814 149 A HN 0.438 nan 8.150 nan 0.000 0.482 150 Y N -1.905 118.343 120.300 -0.088 0.000 2.482 150 Y HA 0.252 4.802 4.550 -0.000 0.000 0.270 150 Y C 2.185 178.075 175.900 -0.017 0.000 1.152 150 Y CA 0.878 58.902 58.100 -0.127 0.000 1.292 150 Y CB 0.392 38.711 38.460 -0.236 0.000 1.070 150 Y HN 0.365 nan 8.280 nan 0.000 0.528 151 R N -1.617 118.973 120.500 0.150 0.000 4.485 151 R HA 0.225 4.565 4.340 -0.000 0.000 0.062 151 R C -0.771 175.593 176.300 0.107 0.000 0.733 151 R CA -0.095 56.111 56.100 0.177 0.000 1.826 151 R CB 0.394 30.829 30.300 0.225 0.000 1.459 151 R HN -0.071 nan 8.270 nan 0.000 0.422 152 R N 0.190 120.733 120.500 0.072 0.000 1.082 152 R HA -0.085 4.255 4.340 -0.000 0.000 0.424 152 R C -2.904 173.416 176.300 0.033 0.000 1.359 152 R CA 0.454 56.563 56.100 0.015 0.000 1.252 152 R CB -0.859 29.431 30.300 -0.016 0.000 3.555 152 R HN 0.162 nan 8.270 nan 0.000 0.502 153 P HA -0.020 nan 4.420 nan 0.000 0.263 153 P C -0.583 176.709 177.300 -0.013 0.000 1.175 153 P CA 0.342 63.442 63.100 -0.000 0.000 0.761 153 P CB 0.431 32.118 31.700 -0.022 0.000 0.794 154 E N 5.068 125.266 120.200 -0.003 0.000 2.197 154 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 154 E C -2.403 174.113 176.600 -0.141 0.000 0.995 154 E CA -2.512 53.868 56.400 -0.034 0.000 0.808 154 E CB 1.118 30.864 29.700 0.076 0.000 1.093 154 E HN 0.216 nan 8.360 nan 0.000 0.394 155 P HA 0.000 nan 4.420 nan 0.000 0.299 155 P C -0.831 176.088 177.300 -0.634 0.000 1.515 155 P CA 0.867 63.684 63.100 -0.471 0.000 0.770 155 P CB -0.677 30.696 31.700 -0.546 0.000 1.614 156 Y N -2.951 117.349 120.300 0.001 0.000 2.666 156 Y HA 0.304 4.854 4.550 -0.000 0.000 0.260 156 Y C 1.664 177.561 175.900 -0.005 0.000 1.089 156 Y CA -0.262 57.837 58.100 -0.001 0.000 1.246 156 Y CB 0.756 39.218 38.460 0.002 0.000 1.353 156 Y HN -0.202 nan 8.280 nan 0.000 0.558 157 K N -1.150 119.303 120.400 0.088 0.000 3.074 157 K HA 0.353 4.673 4.320 -0.000 0.000 0.199 157 K C 1.019 177.620 176.600 0.001 0.000 2.101 157 K CA 1.082 57.396 56.287 0.044 0.000 1.479 157 K CB 0.474 33.002 32.500 0.047 0.000 2.392 157 K HN 0.035 nan 8.250 nan 0.000 0.591 158 G N 1.396 110.192 108.800 -0.006 0.000 2.211 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 158 G C -0.728 174.153 174.900 -0.030 0.000 0.997 158 G CA 0.125 45.212 45.100 -0.023 0.000 0.652 158 G HN 0.110 nan 8.290 nan 0.000 0.500 159 K N 0.709 121.083 120.400 -0.044 0.000 2.559 159 K HA 0.403 4.723 4.320 -0.000 0.000 0.279 159 K C 0.872 177.481 176.600 0.015 0.000 0.967 159 K CA 1.179 57.395 56.287 -0.118 0.000 1.000 159 K CB 0.303 32.726 32.500 -0.128 0.000 0.890 159 K HN 1.645 nan 8.250 nan 0.000 0.501 160 G N -0.209 108.613 108.800 0.037 0.000 2.440 160 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.684 160 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.684 160 G C -0.989 173.997 174.900 0.143 0.000 1.309 160 G CA -1.008 44.264 45.100 0.286 0.000 0.931 160 G HN 0.385 nan 8.290 nan 0.000 0.612 161 V N 2.350 122.351 119.914 0.145 0.000 2.446 161 V HA 0.585 4.705 4.120 -0.000 0.000 0.276 161 V C 0.790 176.870 176.094 -0.023 0.000 1.030 161 V CA 0.369 62.706 62.300 0.060 0.000 1.033 161 V CB 0.538 32.392 31.823 0.052 0.000 0.993 161 V HN 1.076 nan 8.190 nan 0.000 0.477 162 R N 4.241 124.718 120.500 -0.039 0.000 2.725 162 R HA 0.340 4.680 4.340 -0.000 0.000 0.277 162 R C -1.373 174.909 176.300 -0.030 0.000 0.987 162 R CA -0.967 55.070 56.100 -0.107 0.000 0.901 162 R CB 0.818 31.087 30.300 -0.052 0.000 1.207 162 R HN 0.393 nan 8.270 nan 0.000 0.463 163 Y N 1.782 122.096 120.300 0.024 0.000 2.865 163 Y HA -0.037 4.513 4.550 -0.000 0.000 0.338 163 Y C 1.887 177.795 175.900 0.013 0.000 1.269 163 Y CA 1.035 59.146 58.100 0.018 0.000 1.585 163 Y CB -0.123 38.345 38.460 0.013 0.000 1.224 163 Y HN 0.867 nan 8.280 nan 0.000 0.554 164 A N 2.577 125.505 122.820 0.179 0.000 2.054 164 A HA -0.260 4.060 4.320 -0.000 0.000 0.223 164 A C 1.138 178.770 177.584 0.080 0.000 1.169 164 A CA 1.986 54.081 52.037 0.097 0.000 0.655 164 A CB -0.453 18.591 19.000 0.074 0.000 0.812 164 A HN 0.741 nan 8.150 nan 0.000 0.462 165 D N -0.595 119.863 120.400 0.096 0.000 2.590 165 D HA 0.298 4.938 4.640 -0.000 0.000 0.280 165 D C 0.264 176.612 176.300 0.081 0.000 1.197 165 D CA -0.283 53.754 54.000 0.062 0.000 0.967 165 D CB 0.246 41.062 40.800 0.028 0.000 0.987 165 D HN 0.470 nan 8.370 nan 0.000 0.508 166 E N 0.460 120.710 120.200 0.083 0.000 2.504 166 E HA 0.330 4.680 4.350 -0.000 0.000 0.235 166 E C 0.196 176.822 176.600 0.043 0.000 0.827 166 E CA -0.484 55.965 56.400 0.081 0.000 0.903 166 E CB 0.337 30.097 29.700 0.100 0.000 1.622 166 E HN 0.018 nan 8.360 nan 0.000 0.392 167 V N -2.463 117.470 119.914 0.032 0.000 2.939 167 V HA 0.320 4.440 4.120 -0.000 0.000 0.228 167 V C 0.811 176.907 176.094 0.004 0.000 1.162 167 V CA 0.329 62.638 62.300 0.015 0.000 1.222 167 V CB -0.714 31.115 31.823 0.010 0.000 1.053 167 V HN 0.506 nan 8.190 nan 0.000 0.504 168 V N 1.824 121.735 119.914 -0.004 0.000 5.534 168 V HA -0.218 3.902 4.120 -0.000 0.000 0.325 168 V C 1.553 177.632 176.094 -0.024 0.000 0.622 168 V CA 1.055 63.344 62.300 -0.018 0.000 1.198 168 V CB -2.007 29.806 31.823 -0.016 0.000 1.407 168 V HN 0.705 nan 8.190 nan 0.000 0.477 169 R N 1.975 122.457 120.500 -0.031 0.000 2.070 169 R HA 0.095 4.435 4.340 -0.000 0.000 0.227 169 R C 1.139 177.413 176.300 -0.043 0.000 1.147 169 R CA 1.589 57.670 56.100 -0.032 0.000 0.924 169 R CB -0.102 30.178 30.300 -0.034 0.000 0.827 169 R HN 1.518 nan 8.270 nan 0.000 0.431 170 T N -0.746 113.763 114.554 -0.075 0.000 0.543 170 T HA -0.148 4.202 4.350 -0.000 0.000 0.774 170 T C -0.627 174.038 174.700 -0.060 0.000 0.992 170 T CA 0.264 62.301 62.100 -0.105 0.000 4.075 170 T CB -0.240 68.584 68.868 -0.074 0.000 2.302 170 T HN 0.125 nan 8.240 nan 0.000 0.398 171 K N 2.438 122.799 120.400 -0.065 0.000 2.279 171 K HA 0.539 4.859 4.320 -0.000 0.000 0.238 171 K C 0.865 177.533 176.600 0.113 0.000 1.084 171 K CA -0.673 55.624 56.287 0.016 0.000 0.885 171 K CB 1.245 33.753 32.500 0.013 0.000 1.319 171 K HN 0.985 nan 8.250 nan 0.000 0.494 172 E N 0.088 120.353 120.200 0.109 0.000 2.397 172 E HA 0.455 4.805 4.350 -0.000 0.000 0.254 172 E C -0.486 176.220 176.600 0.178 0.000 1.231 172 E CA -0.796 55.678 56.400 0.124 0.000 0.954 172 E CB 0.494 30.233 29.700 0.065 0.000 1.024 172 E HN 0.474 nan 8.360 nan 0.000 0.481 173 A N 0.879 123.752 122.820 0.089 0.000 2.293 173 A HA 0.168 4.488 4.320 -0.000 0.000 0.302 173 A C 0.089 177.678 177.584 0.008 0.000 1.119 173 A CA -0.669 51.368 52.037 0.001 0.000 0.823 173 A CB 0.567 19.486 19.000 -0.135 0.000 1.097 173 A HN 0.647 nan 8.150 nan 0.000 0.491 174 K N 2.245 122.644 120.400 -0.001 0.000 2.046 174 K HA -0.020 4.300 4.320 -0.000 0.000 0.248 174 K C -0.641 175.952 176.600 -0.012 0.000 1.123 174 K CA 0.205 56.495 56.287 0.005 0.000 1.145 174 K CB -0.063 32.439 32.500 0.004 0.000 1.028 174 K HN 0.366 nan 8.250 nan 0.000 0.354 175 K N 4.685 125.082 120.400 -0.005 0.000 2.273 175 K HA 0.121 4.441 4.320 -0.000 0.000 0.287 175 K C 0.036 176.632 176.600 -0.006 0.000 1.089 175 K CA -0.097 56.184 56.287 -0.009 0.000 0.909 175 K CB 0.894 33.391 32.500 -0.005 0.000 1.123 175 K HN 0.466 nan 8.250 nan 0.000 0.473 176 K N 0.000 120.395 120.400 -0.009 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 176 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543