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 3oat_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 0.000 174.473 174.600 -0.211 0.000 1.055 1 S CA 0.000 57.891 58.200 -0.515 0.000 1.107 1 S CB 0.000 62.764 63.200 -0.727 0.000 0.593 2 R N -0.473 119.916 120.500 -0.186 0.000 1.258 2 R HA -0.252 4.088 4.340 0.000 0.000 0.031 2 R C 1.538 177.814 176.300 -0.040 0.000 0.958 2 R CA 2.206 58.250 56.100 -0.094 0.000 1.916 2 R CB -2.104 28.144 30.300 -0.087 0.000 0.240 2 R HN 0.683 nan 8.270 nan 0.000 0.707 3 V N 0.192 120.087 119.914 -0.031 0.000 2.346 3 V HA 0.047 4.167 4.120 0.000 0.000 0.244 3 V C 2.302 178.416 176.094 0.034 0.000 1.037 3 V CA 2.529 64.825 62.300 -0.006 0.000 1.029 3 V CB -0.285 31.525 31.823 -0.022 0.000 0.663 3 V HN 0.545 nan 8.190 nan 0.000 0.454 4 A N -0.209 122.656 122.820 0.075 0.000 1.969 4 A HA -0.123 4.197 4.320 0.000 0.000 0.218 4 A C 2.132 179.881 177.584 0.275 0.000 1.169 4 A CA 1.622 53.776 52.037 0.195 0.000 0.635 4 A CB -0.491 18.734 19.000 0.376 0.000 0.810 4 A HN 0.614 nan 8.150 nan 0.000 0.445 5 K N 0.132 120.640 120.400 0.180 0.000 2.555 5 K HA 0.182 4.502 4.320 0.000 0.000 0.193 5 K C 0.550 177.227 176.600 0.128 0.000 1.032 5 K CA 0.364 56.749 56.287 0.164 0.000 1.004 5 K CB -0.275 32.248 32.500 0.037 0.000 0.804 5 K HN 0.451 nan 8.250 nan 0.000 0.496 6 A N 3.098 125.992 122.820 0.123 0.000 2.331 6 A HA 0.275 4.595 4.320 0.000 0.000 0.283 6 A C -1.756 175.916 177.584 0.148 0.000 1.142 6 A CA -1.502 50.596 52.037 0.102 0.000 0.812 6 A CB 0.345 19.387 19.000 0.069 0.000 1.074 6 A HN -0.066 nan 8.150 nan 0.000 0.497 7 P HA 0.131 nan 4.420 nan 0.000 0.317 7 P C 0.637 178.019 177.300 0.136 0.000 1.427 7 P CA 0.877 64.040 63.100 0.106 0.000 0.820 7 P CB 0.414 32.154 31.700 0.066 0.000 1.894 8 V N -4.167 115.804 119.914 0.095 0.000 4.573 8 V HA -0.051 4.069 4.120 0.000 0.000 0.157 8 V C 0.075 176.204 176.094 0.059 0.000 1.413 8 V CA 0.529 62.889 62.300 0.100 0.000 0.833 8 V CB -0.205 31.712 31.823 0.156 0.000 0.926 8 V HN 0.309 nan 8.190 nan 0.000 0.613 9 V N 2.113 122.054 119.914 0.044 0.000 3.625 9 V HA -0.154 3.966 4.120 0.000 0.000 0.501 9 V C -0.334 175.778 176.094 0.030 0.000 0.682 9 V CA 1.007 63.327 62.300 0.035 0.000 2.035 9 V CB 0.173 32.015 31.823 0.030 0.000 2.457 9 V HN 1.622 nan 8.190 nan 0.000 0.508 10 V N 7.176 127.110 119.914 0.033 0.000 2.218 10 V HA 0.584 4.704 4.120 0.000 0.000 0.261 10 V C -1.402 174.712 176.094 0.034 0.000 1.142 10 V CA -1.801 60.517 62.300 0.030 0.000 0.965 10 V CB 0.755 32.593 31.823 0.026 0.000 1.190 10 V HN 0.804 nan 8.190 nan 0.000 0.478 11 P HA 0.011 nan 4.420 nan 0.000 0.261 11 P C 0.635 177.947 177.300 0.019 0.000 1.158 11 P CA 1.092 64.201 63.100 0.016 0.000 0.758 11 P CB 0.308 32.011 31.700 0.005 0.000 0.763 12 A N 3.554 126.385 122.820 0.018 0.000 2.584 12 A HA 0.341 4.661 4.320 0.000 0.000 0.239 12 A C 1.626 179.218 177.584 0.013 0.000 1.043 12 A CA 1.090 53.137 52.037 0.017 0.000 0.756 12 A CB -1.149 17.858 19.000 0.011 0.000 0.963 12 A HN 0.896 nan 8.150 nan 0.000 0.511 13 G N 0.725 109.534 108.800 0.016 0.000 2.391 13 G HA2 -0.035 3.925 3.960 0.000 0.000 0.204 13 G HA3 -0.035 3.925 3.960 0.000 0.000 0.204 13 G C 0.504 175.414 174.900 0.017 0.000 1.012 13 G CA 0.320 45.428 45.100 0.013 0.000 0.651 13 G HN 2.236 nan 8.290 nan 0.000 0.494 14 V N 0.631 120.557 119.914 0.021 0.000 2.881 14 V HA 0.627 4.747 4.120 0.000 0.000 0.303 14 V C 1.304 177.423 176.094 0.042 0.000 1.070 14 V CA 0.631 62.947 62.300 0.026 0.000 1.074 14 V CB 1.674 33.511 31.823 0.023 0.000 1.012 14 V HN 0.471 nan 8.190 nan 0.000 0.482 15 D N 1.359 121.785 120.400 0.044 0.000 2.468 15 D HA -0.015 4.625 4.640 0.000 0.000 0.243 15 D C 0.291 176.652 176.300 0.102 0.000 0.994 15 D CA 0.907 54.944 54.000 0.061 0.000 0.932 15 D CB 0.382 41.209 40.800 0.045 0.000 1.078 15 D HN 0.776 nan 8.370 nan 0.000 0.473 16 V N 0.903 120.854 119.914 0.061 0.000 3.585 16 V HA -0.210 3.910 4.120 0.000 0.000 0.489 16 V C -0.348 175.793 176.094 0.078 0.000 0.682 16 V CA 0.562 62.881 62.300 0.031 0.000 2.013 16 V CB -1.340 30.441 31.823 -0.070 0.000 2.442 16 V HN 0.513 nan 8.190 nan 0.000 0.504 17 K N 5.455 125.882 120.400 0.045 0.000 2.572 17 K HA 0.655 4.975 4.320 0.000 0.000 0.244 17 K C -0.486 176.135 176.600 0.035 0.000 0.965 17 K CA -0.664 55.655 56.287 0.054 0.000 0.943 17 K CB 1.412 33.937 32.500 0.041 0.000 1.154 17 K HN 0.704 nan 8.250 nan 0.000 0.447 18 I N 3.626 124.220 120.570 0.040 0.000 2.304 18 I HA 0.298 4.468 4.170 0.000 0.000 0.291 18 I C -1.025 175.106 176.117 0.023 0.000 1.018 18 I CA -0.495 60.817 61.300 0.020 0.000 1.260 18 I CB 0.585 38.586 38.000 0.001 0.000 1.390 18 I HN 0.561 nan 8.210 nan 0.000 0.475 19 N N 6.066 124.777 118.700 0.018 0.000 2.816 19 N HA 0.416 5.156 4.740 0.000 0.000 0.236 19 N C 0.404 175.922 175.510 0.013 0.000 1.076 19 N CA 0.623 53.682 53.050 0.016 0.000 0.902 19 N CB 0.913 39.409 38.487 0.015 0.000 1.149 19 N HN 1.005 nan 8.380 nan 0.000 0.506 20 G N 2.863 111.670 108.800 0.012 0.000 4.610 20 G HA2 -0.375 3.585 3.960 0.000 0.000 0.323 20 G HA3 -0.375 3.585 3.960 0.000 0.000 0.323 20 G C 0.515 175.421 174.900 0.011 0.000 1.377 20 G CA 0.727 45.833 45.100 0.011 0.000 1.023 20 G HN 0.561 nan 8.290 nan 0.000 0.755 21 Q N -0.055 119.751 119.800 0.010 0.000 2.139 21 Q HA 0.562 4.902 4.340 0.000 0.000 0.219 21 Q C -0.374 175.634 176.000 0.012 0.000 0.805 21 Q CA 0.324 56.133 55.803 0.009 0.000 1.024 21 Q CB 1.285 30.025 28.738 0.002 0.000 1.163 21 Q HN 0.640 nan 8.270 nan 0.000 0.485 22 V N 1.819 121.742 119.914 0.015 0.000 2.357 22 V HA 0.406 4.526 4.120 0.000 0.000 0.281 22 V C -0.491 175.615 176.094 0.020 0.000 1.015 22 V CA -0.904 61.406 62.300 0.016 0.000 0.827 22 V CB 0.828 32.659 31.823 0.013 0.000 1.018 22 V HN 0.116 nan 8.190 nan 0.000 0.432 23 I N 3.423 124.009 120.570 0.026 0.000 2.581 23 I HA 0.486 4.656 4.170 0.000 0.000 0.288 23 I C 0.764 176.895 176.117 0.024 0.000 1.047 23 I CA 0.695 62.009 61.300 0.024 0.000 1.374 23 I CB 1.096 39.119 38.000 0.038 0.000 1.423 23 I HN 0.495 nan 8.210 nan 0.000 0.549 24 T N 6.382 120.948 114.554 0.020 0.000 2.881 24 T HA 0.665 5.015 4.350 0.000 0.000 0.290 24 T C -0.345 174.368 174.700 0.022 0.000 1.000 24 T CA -0.313 61.800 62.100 0.023 0.000 0.978 24 T CB 0.973 69.855 68.868 0.022 0.000 0.997 24 T HN 0.285 nan 8.240 nan 0.000 0.443 25 I N 4.310 124.896 120.570 0.025 0.000 2.493 25 I HA 0.339 4.509 4.170 0.000 0.000 0.279 25 I C -0.189 175.943 176.117 0.026 0.000 1.045 25 I CA -0.906 60.409 61.300 0.024 0.000 1.106 25 I CB 1.358 39.374 38.000 0.026 0.000 1.216 25 I HN 0.513 nan 8.210 nan 0.000 0.459 26 K N 4.659 125.074 120.400 0.024 0.000 2.207 26 K HA 0.921 5.241 4.320 0.000 0.000 0.255 26 K C -0.352 176.259 176.600 0.018 0.000 0.941 26 K CA -0.692 55.608 56.287 0.021 0.000 0.825 26 K CB 2.966 35.478 32.500 0.021 0.000 1.119 26 K HN 0.546 nan 8.250 nan 0.000 0.430 27 G N 0.988 109.796 108.800 0.013 0.000 2.911 27 G HA2 0.160 4.120 3.960 0.000 0.000 0.299 27 G HA3 0.160 4.120 3.960 0.000 0.000 0.299 27 G C -0.105 174.798 174.900 0.005 0.000 1.283 27 G CA -0.729 44.376 45.100 0.008 0.000 0.805 27 G HN 0.684 nan 8.290 nan 0.000 0.548 28 K N -0.077 120.323 120.400 0.000 0.000 1.975 28 K HA -0.294 4.026 4.320 0.000 0.000 0.233 28 K C 1.640 178.240 176.600 0.001 0.000 0.991 28 K CA 2.721 59.007 56.287 -0.002 0.000 1.022 28 K CB -0.679 31.816 32.500 -0.009 0.000 0.723 28 K HN 0.692 nan 8.250 nan 0.000 0.473 29 N N -2.166 116.533 118.700 -0.002 0.000 2.607 29 N HA 0.214 4.954 4.740 0.000 0.000 0.284 29 N C -0.272 175.244 175.510 0.010 0.000 1.365 29 N CA -0.040 53.013 53.050 0.005 0.000 0.862 29 N CB -0.028 38.462 38.487 0.004 0.000 1.107 29 N HN 0.403 nan 8.380 nan 0.000 0.463 30 G N 0.175 108.986 108.800 0.017 0.000 2.515 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.208 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.208 30 G C -0.383 174.534 174.900 0.027 0.000 0.737 30 G CA 0.351 45.468 45.100 0.027 0.000 0.987 30 G HN 0.884 nan 8.290 nan 0.000 0.307 31 E N 2.438 122.656 120.200 0.030 0.000 2.126 31 E HA 0.258 4.608 4.350 0.000 0.000 0.261 31 E C 1.726 178.343 176.600 0.028 0.000 1.180 31 E CA 0.629 57.045 56.400 0.026 0.000 1.055 31 E CB -0.625 29.091 29.700 0.026 0.000 1.088 31 E HN 1.016 nan 8.360 nan 0.000 0.444 32 L N 1.360 122.598 121.223 0.026 0.000 5.352 32 L HA -0.469 3.871 4.340 0.000 0.000 0.053 32 L C 0.453 177.343 176.870 0.033 0.000 2.872 32 L CA 2.211 57.068 54.840 0.027 0.000 1.575 32 L CB -2.489 39.584 42.059 0.023 0.000 2.871 32 L HN 0.931 nan 8.230 nan 0.000 0.934 33 T N -3.108 111.465 114.554 0.032 0.000 0.786 33 T HA 0.291 4.641 4.350 0.000 0.000 0.763 33 T C -1.057 173.662 174.700 0.031 0.000 0.997 33 T CA -0.401 61.720 62.100 0.035 0.000 3.981 33 T CB -0.476 68.422 68.868 0.049 0.000 2.271 33 T HN 1.269 nan 8.240 nan 0.000 0.399 34 R N 1.096 121.612 120.500 0.027 0.000 2.548 34 R HA 0.853 5.193 4.340 0.000 0.000 0.280 34 R C -0.741 175.571 176.300 0.020 0.000 1.061 34 R CA -0.725 55.389 56.100 0.024 0.000 0.915 34 R CB 1.306 31.618 30.300 0.020 0.000 1.210 34 R HN 1.055 nan 8.270 nan 0.000 0.442 35 T N 0.050 114.617 114.554 0.021 0.000 2.887 35 T HA 0.606 4.956 4.350 0.000 0.000 0.292 35 T C -0.296 174.412 174.700 0.013 0.000 1.087 35 T CA -1.040 61.069 62.100 0.015 0.000 1.009 35 T CB 1.615 70.492 68.868 0.015 0.000 1.203 35 T HN 0.240 nan 8.240 nan 0.000 0.518 36 L N 1.958 123.184 121.223 0.004 0.000 2.334 36 L HA 0.615 4.955 4.340 0.000 0.000 0.273 36 L C -0.283 176.582 176.870 -0.008 0.000 1.013 36 L CA -0.581 54.259 54.840 -0.001 0.000 0.816 36 L CB 1.649 43.704 42.059 -0.007 0.000 1.278 36 L HN 0.787 nan 8.230 nan 0.000 0.431 37 N N 0.481 119.174 118.700 -0.011 0.000 3.124 37 N HA 0.622 5.362 4.740 0.000 0.000 0.350 37 N C -0.235 175.238 175.510 -0.061 0.000 1.411 37 N CA -0.539 52.494 53.050 -0.028 0.000 0.729 37 N CB 1.100 39.588 38.487 0.001 0.000 1.379 37 N HN 0.580 nan 8.380 nan 0.000 0.599 38 D N -1.715 118.621 120.400 -0.106 0.000 2.326 38 D HA 0.110 4.750 4.640 0.000 0.000 0.095 38 D C -0.022 176.065 176.300 -0.354 0.000 1.442 38 D CA -0.120 53.768 54.000 -0.186 0.000 1.342 38 D CB -0.511 40.176 40.800 -0.188 0.000 2.455 38 D HN 0.397 nan 8.370 nan 0.000 0.200 39 A N 1.032 123.545 122.820 -0.511 0.000 2.503 39 A HA 0.524 4.844 4.320 0.000 0.000 0.263 39 A C 0.359 177.755 177.584 -0.313 0.000 1.360 39 A CA 0.056 51.581 52.037 -0.854 0.000 0.969 39 A CB -0.596 17.870 19.000 -0.890 0.000 1.000 39 A HN 0.385 nan 8.150 nan 0.000 0.530 40 V N -0.291 119.519 119.914 -0.173 0.000 2.760 40 V HA 0.620 4.740 4.120 0.000 0.000 0.309 40 V C -0.953 175.133 176.094 -0.012 0.000 1.077 40 V CA -0.717 61.543 62.300 -0.066 0.000 0.910 40 V CB 2.022 33.832 31.823 -0.023 0.000 1.008 40 V HN 0.601 nan 8.190 nan 0.000 0.424 41 E N 4.963 125.160 120.200 -0.005 0.000 2.191 41 E HA 0.705 5.055 4.350 0.000 0.000 0.278 41 E C -1.223 175.378 176.600 0.002 0.000 0.972 41 E CA -0.761 55.638 56.400 -0.001 0.000 0.804 41 E CB 2.236 31.925 29.700 -0.018 0.000 1.110 41 E HN 0.882 nan 8.360 nan 0.000 0.394 42 V N 2.360 122.254 119.914 -0.033 0.000 2.864 42 V HA 0.605 4.725 4.120 0.000 0.000 0.314 42 V C -1.535 174.460 176.094 -0.164 0.000 1.073 42 V CA -0.681 61.517 62.300 -0.169 0.000 0.956 42 V CB 1.704 33.413 31.823 -0.191 0.000 1.023 42 V HN 0.818 nan 8.190 nan 0.000 0.435 43 K N 4.419 124.680 120.400 -0.233 0.000 2.535 43 K HA 0.435 4.755 4.320 0.000 0.000 0.250 43 K C -0.387 176.149 176.600 -0.106 0.000 0.948 43 K CA -0.785 55.431 56.287 -0.119 0.000 0.796 43 K CB 1.799 34.252 32.500 -0.078 0.000 1.216 43 K HN 0.840 nan 8.250 nan 0.000 0.432 44 H N 2.158 121.160 119.070 -0.114 0.000 3.970 44 H HA 0.292 4.848 4.556 0.000 0.000 0.296 44 H C -0.078 175.206 175.328 -0.074 0.000 1.061 44 H CA 1.392 57.384 56.048 -0.094 0.000 1.216 44 H CB 0.165 29.890 29.762 -0.061 0.000 1.892 44 H HN 0.827 nan 8.280 nan 0.000 1.180 45 A N 1.073 123.986 122.820 0.154 0.000 2.435 45 A HA -0.085 4.235 4.320 0.000 0.000 0.686 45 A C 0.260 177.880 177.584 0.059 0.000 0.138 45 A CA 1.080 53.132 52.037 0.024 0.000 0.025 45 A CB -1.364 17.645 19.000 0.015 0.000 3.974 45 A HN 1.079 nan 8.150 nan 0.000 0.548 46 D N 0.008 120.411 120.400 0.004 0.000 4.160 46 D HA -0.172 4.468 4.640 0.000 0.000 0.291 46 D C 0.220 176.550 176.300 0.049 0.000 2.226 46 D CA 1.181 55.192 54.000 0.019 0.000 1.157 46 D CB -0.537 40.281 40.800 0.029 0.000 1.020 46 D HN 0.964 nan 8.370 nan 0.000 1.219 47 N N -0.152 118.579 118.700 0.052 0.000 2.327 47 N HA 0.130 4.870 4.740 0.000 0.000 0.231 47 N C -0.152 175.408 175.510 0.084 0.000 1.130 47 N CA 0.724 53.818 53.050 0.073 0.000 0.845 47 N CB 0.299 38.811 38.487 0.042 0.000 1.073 47 N HN 0.500 nan 8.380 nan 0.000 0.496 48 T N -2.804 111.804 114.554 0.090 0.000 2.883 48 T HA 0.664 5.014 4.350 0.000 0.000 0.296 48 T C -0.584 174.106 174.700 -0.016 0.000 1.117 48 T CA -0.808 61.315 62.100 0.039 0.000 1.006 48 T CB 1.642 70.528 68.868 0.030 0.000 1.191 48 T HN -0.114 nan 8.240 nan 0.000 0.508 49 L N 1.852 123.026 121.223 -0.082 0.000 2.334 49 L HA 0.775 5.115 4.340 0.000 0.000 0.276 49 L C -0.151 176.549 176.870 -0.282 0.000 1.014 49 L CA -0.869 53.820 54.840 -0.252 0.000 0.815 49 L CB 2.359 44.235 42.059 -0.305 0.000 1.268 49 L HN 1.089 nan 8.230 nan 0.000 0.428 50 T N -0.938 113.313 114.554 -0.504 0.000 2.971 50 T HA 0.691 5.041 4.350 0.000 0.000 0.304 50 T C -0.738 173.647 174.700 -0.525 0.000 1.038 50 T CA -0.645 61.263 62.100 -0.320 0.000 1.007 50 T CB 1.264 70.077 68.868 -0.091 0.000 1.055 50 T HN 0.185 nan 8.240 nan 0.000 0.451 51 F N 0.401 120.374 119.950 0.039 0.000 2.639 51 F HA 0.966 5.493 4.527 0.000 0.000 0.339 51 F C 0.957 176.776 175.800 0.032 0.000 1.071 51 F CA -0.762 57.252 58.000 0.022 0.000 0.994 51 F CB 2.261 41.279 39.000 0.029 0.000 1.341 51 F HN 1.141 nan 8.300 nan 0.000 0.498 52 G N 0.049 108.934 108.800 0.142 0.000 2.325 52 G HA2 0.427 4.387 3.960 0.000 0.000 0.297 52 G HA3 0.427 4.387 3.960 0.000 0.000 0.297 52 G C -3.394 171.285 174.900 -0.368 0.000 1.448 52 G CA -1.004 43.979 45.100 -0.195 0.000 0.838 52 G HN 0.318 nan 8.290 nan 0.000 0.579 53 P HA 0.465 nan 4.420 nan 0.000 0.285 53 P C -0.570 176.568 177.300 -0.271 0.000 1.282 53 P CA -0.144 62.617 63.100 -0.566 0.000 0.778 53 P CB 0.669 31.802 31.700 -0.944 0.000 1.222 54 R N 0.156 120.589 120.500 -0.113 0.000 2.810 54 R HA 0.273 4.613 4.340 0.000 0.000 0.280 54 R C -1.212 175.125 176.300 0.062 0.000 1.517 54 R CA -0.511 55.604 56.100 0.025 0.000 1.063 54 R CB -1.021 29.374 30.300 0.158 0.000 1.275 54 R HN 0.215 nan 8.270 nan 0.000 0.464 55 D N 1.565 121.943 120.400 -0.036 0.000 2.474 55 D HA 0.313 4.953 4.640 0.000 0.000 0.232 55 D C 1.302 177.523 176.300 -0.131 0.000 1.177 55 D CA 2.519 56.484 54.000 -0.058 0.000 0.876 55 D CB 0.660 41.428 40.800 -0.054 0.000 1.208 55 D HN 0.759 nan 8.370 nan 0.000 0.464 56 G N 0.766 109.482 108.800 -0.140 0.000 2.241 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 56 G C 0.035 174.741 174.900 -0.322 0.000 0.998 56 G CA 0.167 45.116 45.100 -0.252 0.000 0.621 56 G HN 0.497 nan 8.290 nan 0.000 0.519 57 Y N 0.207 120.488 120.300 -0.032 0.000 2.341 57 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 57 Y C 1.330 177.218 175.900 -0.021 0.000 1.014 57 Y CA -0.321 57.763 58.100 -0.028 0.000 1.111 57 Y CB 1.962 40.398 38.460 -0.040 0.000 1.194 57 Y HN 0.159 nan 8.280 nan 0.000 0.462 58 A N 1.614 124.533 122.820 0.165 0.000 1.984 58 A HA -0.049 4.271 4.320 0.000 0.000 0.214 58 A C 1.199 178.845 177.584 0.104 0.000 1.173 58 A CA 1.165 53.266 52.037 0.106 0.000 0.673 58 A CB -0.330 18.718 19.000 0.080 0.000 0.830 58 A HN 0.905 nan 8.150 nan 0.000 0.453 59 D N 0.596 121.052 120.400 0.094 0.000 2.317 59 D HA 0.209 4.849 4.640 0.000 0.000 0.211 59 D C 1.333 177.676 176.300 0.071 0.000 0.966 59 D CA 0.555 54.596 54.000 0.069 0.000 0.876 59 D CB -0.390 40.428 40.800 0.029 0.000 0.927 59 D HN 0.426 nan 8.370 nan 0.000 0.519 60 G N -0.784 108.041 108.800 0.042 0.000 2.669 60 G HA2 -0.038 3.922 3.960 0.000 0.000 0.227 60 G HA3 -0.038 3.922 3.960 0.000 0.000 0.227 60 G C 0.067 175.015 174.900 0.081 0.000 1.210 60 G CA 0.263 45.341 45.100 -0.036 0.000 0.855 60 G HN 0.494 nan 8.290 nan 0.000 0.551 61 W N -0.667 120.649 121.300 0.027 0.000 1.401 61 W HA -0.349 4.311 4.660 -0.000 0.000 0.255 61 W C 2.546 179.061 176.519 -0.007 0.000 1.582 61 W CA 1.535 58.890 57.345 0.017 0.000 1.965 61 W CB -1.692 27.779 29.460 0.019 0.000 1.231 61 W HN 0.996 nan 8.180 nan 0.000 0.440 62 A N -0.109 122.882 122.820 0.285 0.000 1.883 62 A HA -0.417 3.903 4.320 0.000 0.000 0.222 62 A C 1.644 179.271 177.584 0.071 0.000 1.339 62 A CA 3.273 55.386 52.037 0.127 0.000 0.692 62 A CB -1.411 17.644 19.000 0.091 0.000 0.845 62 A HN 0.618 nan 8.150 nan 0.000 0.467 63 Q N -1.071 118.756 119.800 0.045 0.000 2.096 63 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 63 Q C 2.477 178.468 176.000 -0.015 0.000 0.982 63 Q CA 1.816 57.613 55.803 -0.011 0.000 0.850 63 Q CB -0.851 27.856 28.738 -0.053 0.000 0.901 63 Q HN 0.753 nan 8.270 nan 0.000 0.422 64 A N 0.912 123.751 122.820 0.031 0.000 1.933 64 A HA -0.080 4.240 4.320 0.000 0.000 0.218 64 A C 2.372 179.951 177.584 -0.009 0.000 1.175 64 A CA 1.773 53.837 52.037 0.044 0.000 0.628 64 A CB -1.083 17.983 19.000 0.108 0.000 0.814 64 A HN 0.452 nan 8.150 nan 0.000 0.444 65 G N -0.222 108.611 108.800 0.056 0.000 2.480 65 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 65 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 65 G C 1.848 176.681 174.900 -0.111 0.000 1.200 65 G CA 2.494 47.591 45.100 -0.005 0.000 0.782 65 G HN 0.737 nan 8.290 nan 0.000 0.554 66 T N -0.032 114.470 114.554 -0.087 0.000 2.665 66 T HA -0.012 4.338 4.350 0.000 0.000 0.268 66 T C 2.559 177.149 174.700 -0.183 0.000 1.035 66 T CA 2.297 64.332 62.100 -0.107 0.000 1.151 66 T CB -0.616 68.209 68.868 -0.071 0.000 0.862 66 T HN 0.472 nan 8.240 nan 0.000 0.438 67 A N 2.438 125.121 122.820 -0.228 0.000 1.908 67 A HA -0.119 4.201 4.320 0.000 0.000 0.218 67 A C 2.508 179.662 177.584 -0.718 0.000 1.181 67 A CA 1.928 53.766 52.037 -0.332 0.000 0.627 67 A CB -0.859 18.003 19.000 -0.230 0.000 0.818 67 A HN 0.412 nan 8.150 nan 0.000 0.445 68 R N 0.181 120.083 120.500 -0.998 0.000 2.097 68 R HA -0.173 4.167 4.340 0.000 0.000 0.236 68 R C 2.292 178.318 176.300 -0.456 0.000 1.135 68 R CA 2.274 57.705 56.100 -1.117 0.000 0.934 68 R CB -1.339 28.658 30.300 -0.505 0.000 0.846 68 R HN 0.465 nan 8.270 nan 0.000 0.431 69 A N 0.524 123.186 122.820 -0.263 0.000 1.972 69 A HA -0.065 4.255 4.320 0.000 0.000 0.219 69 A C 2.563 180.098 177.584 -0.083 0.000 1.169 69 A CA 1.186 53.150 52.037 -0.121 0.000 0.635 69 A CB -0.379 18.569 19.000 -0.087 0.000 0.810 69 A HN 0.339 nan 8.150 nan 0.000 0.446 70 L N -0.855 120.300 121.223 -0.114 0.000 2.049 70 L HA -0.085 4.255 4.340 0.000 0.000 0.203 70 L C 2.432 179.294 176.870 -0.015 0.000 1.074 70 L CA 0.515 55.322 54.840 -0.055 0.000 0.749 70 L CB -0.425 41.593 42.059 -0.067 0.000 0.907 70 L HN 0.273 nan 8.230 nan 0.000 0.439 71 L N 0.204 121.404 121.223 -0.039 0.000 2.079 71 L HA -0.264 4.076 4.340 0.000 0.000 0.210 71 L C 2.210 179.130 176.870 0.084 0.000 1.081 71 L CA 1.801 56.684 54.840 0.072 0.000 0.752 71 L CB -1.459 40.751 42.059 0.251 0.000 0.896 71 L HN 0.492 nan 8.230 nan 0.000 0.433 72 N N -0.196 118.535 118.700 0.052 0.000 2.000 72 N HA -0.241 4.499 4.740 0.000 0.000 0.198 72 N C 1.901 177.452 175.510 0.069 0.000 1.057 72 N CA 2.151 55.237 53.050 0.061 0.000 0.858 72 N CB 0.093 38.604 38.487 0.039 0.000 1.057 72 N HN 0.351 nan 8.380 nan 0.000 0.423 73 S N -0.228 115.529 115.700 0.094 0.000 2.500 73 S HA -0.102 4.368 4.470 0.000 0.000 0.239 73 S C 1.858 176.586 174.600 0.213 0.000 0.989 73 S CA 0.687 59.005 58.200 0.197 0.000 0.951 73 S CB -0.292 63.055 63.200 0.245 0.000 0.759 73 S HN 0.350 nan 8.310 nan 0.000 0.523 74 M N 0.674 120.349 119.600 0.125 0.000 2.115 74 M HA 0.005 4.486 4.480 0.000 0.000 0.261 74 M C 2.296 178.635 176.300 0.065 0.000 1.079 74 M CA 1.230 56.594 55.300 0.107 0.000 1.143 74 M CB -0.777 31.869 32.600 0.076 0.000 1.332 74 M HN 0.207 nan 8.290 nan 0.000 0.421 75 V N 1.264 121.205 119.914 0.045 0.000 2.220 75 V HA -0.346 3.774 4.120 0.000 0.000 0.250 75 V C 2.278 178.358 176.094 -0.023 0.000 1.056 75 V CA 2.436 64.747 62.300 0.017 0.000 1.016 75 V CB -0.637 31.200 31.823 0.023 0.000 0.639 75 V HN 0.502 nan 8.190 nan 0.000 0.446 76 I N -0.040 120.504 120.570 -0.042 0.000 2.315 76 I HA -0.209 3.961 4.170 0.000 0.000 0.251 76 I C 2.221 178.177 176.117 -0.269 0.000 1.125 76 I CA 1.693 62.910 61.300 -0.137 0.000 1.392 76 I CB -0.602 37.315 38.000 -0.139 0.000 1.065 76 I HN 0.393 nan 8.210 nan 0.000 0.424 77 G N 0.517 109.202 108.800 -0.192 0.000 2.511 77 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 77 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 77 G C 1.459 176.301 174.900 -0.097 0.000 1.218 77 G CA 1.394 46.393 45.100 -0.168 0.000 0.788 77 G HN 0.436 nan 8.290 nan 0.000 0.560 78 V N -0.988 118.908 119.914 -0.030 0.000 3.444 78 V HA 0.103 4.223 4.120 0.000 0.000 0.271 78 V C 1.814 177.886 176.094 -0.037 0.000 1.188 78 V CA 1.791 64.082 62.300 -0.016 0.000 1.168 78 V CB -0.807 31.019 31.823 0.006 0.000 0.810 78 V HN 0.286 nan 8.190 nan 0.000 0.500 79 T N -0.900 113.610 114.554 -0.073 0.000 3.556 79 T HA 0.118 4.468 4.350 0.000 0.000 0.204 79 T C 1.581 176.224 174.700 -0.094 0.000 0.896 79 T CA 0.371 62.430 62.100 -0.068 0.000 1.380 79 T CB -0.033 68.796 68.868 -0.065 0.000 1.584 79 T HN 0.271 nan 8.240 nan 0.000 0.411 80 E N 1.008 121.125 120.200 -0.138 0.000 2.118 80 E HA 0.026 4.376 4.350 0.000 0.000 0.195 80 E C 1.127 177.627 176.600 -0.168 0.000 0.992 80 E CA 1.260 57.570 56.400 -0.150 0.000 0.804 80 E CB -0.510 29.077 29.700 -0.190 0.000 0.741 80 E HN 0.642 nan 8.360 nan 0.000 0.458 81 G N -0.205 108.444 108.800 -0.251 0.000 2.795 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.664 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.664 81 G C -0.769 173.952 174.900 -0.297 0.000 1.381 81 G CA -0.296 44.684 45.100 -0.199 0.000 0.853 81 G HN 0.108 nan 8.290 nan 0.000 0.545 82 F N 0.836 120.795 119.950 0.016 0.000 2.522 82 F HA 0.727 5.254 4.527 0.000 0.000 0.324 82 F C 1.474 177.287 175.800 0.021 0.000 1.077 82 F CA 0.113 58.123 58.000 0.017 0.000 0.944 82 F CB 2.007 41.017 39.000 0.017 0.000 1.175 82 F HN 0.963 nan 8.300 nan 0.000 0.468 83 T N 0.162 114.927 114.554 0.352 0.000 2.773 83 T HA 0.550 4.900 4.350 0.000 0.000 0.337 83 T C -0.029 174.756 174.700 0.141 0.000 1.086 83 T CA -0.025 62.187 62.100 0.188 0.000 0.998 83 T CB 1.162 70.123 68.868 0.155 0.000 1.281 83 T HN 0.763 nan 8.240 nan 0.000 0.525 84 K N -1.482 118.985 120.400 0.111 0.000 3.849 84 K HA 0.181 4.501 4.320 0.000 0.000 0.545 84 K C -1.447 175.224 176.600 0.118 0.000 0.666 84 K CA -0.808 55.543 56.287 0.107 0.000 0.752 84 K CB -0.482 32.071 32.500 0.088 0.000 1.754 84 K HN 0.740 nan 8.250 nan 0.000 0.769 85 K N 0.910 121.364 120.400 0.090 0.000 5.562 85 K HA -0.103 4.217 4.320 0.000 0.000 0.886 85 K C -1.505 175.139 176.600 0.073 0.000 2.047 85 K CA 0.481 56.814 56.287 0.076 0.000 1.538 85 K CB -1.007 31.540 32.500 0.078 0.000 2.666 85 K HN 0.384 nan 8.250 nan 0.000 0.211 86 L N 2.245 123.474 121.223 0.010 0.000 2.354 86 L HA 0.549 4.889 4.340 0.000 0.000 0.264 86 L C -0.206 176.650 176.870 -0.023 0.000 1.008 86 L CA -0.470 54.339 54.840 -0.053 0.000 0.819 86 L CB 1.745 43.712 42.059 -0.154 0.000 1.339 86 L HN 0.541 nan 8.230 nan 0.000 0.420 87 Q N 1.502 121.289 119.800 -0.021 0.000 2.305 87 Q HA 0.788 5.128 4.340 0.000 0.000 0.271 87 Q C -1.510 174.495 176.000 0.008 0.000 1.046 87 Q CA -0.823 54.982 55.803 0.002 0.000 0.798 87 Q CB 2.148 30.897 28.738 0.019 0.000 1.286 87 Q HN 0.514 nan 8.270 nan 0.000 0.435 88 L N 1.477 122.716 121.223 0.027 0.000 2.375 88 L HA 0.753 5.093 4.340 0.000 0.000 0.271 88 L C -0.445 176.496 176.870 0.119 0.000 1.107 88 L CA -1.231 53.656 54.840 0.079 0.000 0.806 88 L CB 1.016 43.124 42.059 0.082 0.000 1.146 88 L HN 0.437 nan 8.230 nan 0.000 0.447 89 V N 0.959 120.985 119.914 0.187 0.000 2.668 89 V HA 0.902 5.022 4.120 0.000 0.000 0.304 89 V C 0.090 176.141 176.094 -0.072 0.000 1.071 89 V CA -0.360 61.978 62.300 0.063 0.000 0.894 89 V CB 1.521 33.365 31.823 0.036 0.000 1.008 89 V HN 1.061 nan 8.190 nan 0.000 0.425 90 G N 2.495 111.121 108.800 -0.291 0.000 2.521 90 G HA2 0.280 4.240 3.960 0.000 0.000 0.589 90 G HA3 0.280 4.240 3.960 0.000 0.000 0.589 90 G C -0.778 173.716 174.900 -0.676 0.000 1.501 90 G CA -0.301 44.437 45.100 -0.604 0.000 0.887 90 G HN 1.673 nan 8.290 nan 0.000 0.654 91 V N 2.179 121.839 119.914 -0.424 0.000 2.890 91 V HA 0.294 4.414 4.120 0.000 0.000 0.294 91 V C 1.631 177.566 176.094 -0.265 0.000 1.165 91 V CA 2.424 64.559 62.300 -0.276 0.000 1.302 91 V CB 0.043 31.750 31.823 -0.192 0.000 0.820 91 V HN 2.892 nan 8.190 nan 0.000 0.468 92 G N 5.399 114.128 108.800 -0.118 0.000 2.370 92 G HA2 -0.317 3.643 3.960 0.000 0.000 0.293 92 G HA3 -0.317 3.643 3.960 0.000 0.000 0.293 92 G C 0.128 175.109 174.900 0.136 0.000 0.992 92 G CA 0.953 46.047 45.100 -0.009 0.000 1.247 92 G HN 1.047 nan 8.290 nan 0.000 0.505 93 Y N 0.028 120.290 120.300 -0.063 0.000 2.353 93 Y HA 0.182 4.732 4.550 -0.000 0.000 0.294 93 Y C 1.894 177.753 175.900 -0.069 0.000 1.135 93 Y CA -0.015 58.037 58.100 -0.081 0.000 1.176 93 Y CB 0.332 38.742 38.460 -0.082 0.000 1.124 93 Y HN 0.522 nan 8.280 nan 0.000 0.537 94 R N 1.279 121.844 120.500 0.108 0.000 1.669 94 R HA -0.190 4.150 4.340 0.000 0.000 0.371 94 R C -1.457 174.843 176.300 -0.001 0.000 1.277 94 R CA 0.325 56.447 56.100 0.038 0.000 1.232 94 R CB -0.683 29.635 30.300 0.030 0.000 3.486 94 R HN 0.360 nan 8.270 nan 0.000 0.481 95 A N 3.188 126.006 122.820 -0.004 0.000 2.350 95 A HA 0.902 5.222 4.320 0.000 0.000 0.318 95 A C -0.007 177.575 177.584 -0.003 0.000 1.132 95 A CA 0.124 52.151 52.037 -0.017 0.000 0.811 95 A CB 1.934 20.921 19.000 -0.022 0.000 1.313 95 A HN 0.961 nan 8.150 nan 0.000 0.454 96 A N -0.823 121.996 122.820 -0.002 0.000 1.976 96 A HA 0.646 4.966 4.320 0.000 0.000 0.199 96 A C 0.221 177.812 177.584 0.012 0.000 2.152 96 A CA 0.785 52.825 52.037 0.005 0.000 1.086 96 A CB -0.439 18.562 19.000 0.003 0.000 1.181 96 A HN 2.015 nan 8.150 nan 0.000 0.642 97 V N 0.659 120.582 119.914 0.016 0.000 3.365 97 V HA -0.122 3.998 4.120 0.000 0.000 0.467 97 V C -0.833 175.271 176.094 0.017 0.000 0.682 97 V CA 1.017 63.330 62.300 0.022 0.000 1.992 97 V CB -1.537 30.301 31.823 0.025 0.000 2.445 97 V HN 0.657 nan 8.190 nan 0.000 0.497 98 K N 3.902 124.311 120.400 0.016 0.000 2.682 98 K HA 0.604 4.924 4.320 0.000 0.000 0.189 98 K C 0.785 177.392 176.600 0.011 0.000 1.062 98 K CA 0.158 56.453 56.287 0.012 0.000 0.997 98 K CB 1.426 33.931 32.500 0.009 0.000 1.405 98 K HN 1.385 nan 8.250 nan 0.000 0.588 99 G N 2.588 111.395 108.800 0.013 0.000 3.138 99 G HA2 -0.341 3.619 3.960 0.000 0.000 0.247 99 G HA3 -0.341 3.619 3.960 0.000 0.000 0.247 99 G C 0.021 174.929 174.900 0.015 0.000 1.642 99 G CA 0.170 45.277 45.100 0.012 0.000 1.087 99 G HN 0.610 nan 8.290 nan 0.000 0.558 100 N N 0.107 118.814 118.700 0.012 0.000 2.282 100 N HA 0.443 5.183 4.740 0.000 0.000 0.240 100 N C -0.233 175.285 175.510 0.013 0.000 1.182 100 N CA 0.685 53.743 53.050 0.014 0.000 0.874 100 N CB 1.191 39.682 38.487 0.006 0.000 1.126 100 N HN 0.996 nan 8.380 nan 0.000 0.516 101 V N -0.048 119.876 119.914 0.017 0.000 2.409 101 V HA 0.456 4.576 4.120 0.000 0.000 0.290 101 V C 0.112 176.230 176.094 0.040 0.000 1.017 101 V CA -1.038 61.274 62.300 0.021 0.000 0.841 101 V CB 1.251 33.078 31.823 0.007 0.000 1.003 101 V HN 0.114 nan 8.190 nan 0.000 0.426 102 I N 4.531 125.146 120.570 0.075 0.000 2.436 102 I HA 0.151 4.321 4.170 0.000 0.000 0.289 102 I C 0.674 176.818 176.117 0.044 0.000 1.083 102 I CA 0.319 61.660 61.300 0.068 0.000 1.372 102 I CB 0.353 38.412 38.000 0.099 0.000 1.408 102 I HN 0.733 nan 8.210 nan 0.000 0.516 103 N N 8.474 127.183 118.700 0.015 0.000 2.422 103 N HA 0.351 5.091 4.740 0.000 0.000 0.264 103 N C -1.295 174.195 175.510 -0.033 0.000 1.063 103 N CA -0.332 52.714 53.050 -0.006 0.000 0.959 103 N CB 0.885 39.372 38.487 -0.001 0.000 1.087 103 N HN 0.476 nan 8.380 nan 0.000 0.483 104 L N 1.934 123.111 121.223 -0.076 0.000 2.362 104 L HA 0.260 4.600 4.340 0.000 0.000 0.275 104 L C 0.363 177.145 176.870 -0.147 0.000 0.998 104 L CA -0.655 54.111 54.840 -0.123 0.000 0.820 104 L CB 1.931 43.878 42.059 -0.187 0.000 1.270 104 L HN 0.409 nan 8.230 nan 0.000 0.415 105 S N 4.310 119.927 115.700 -0.138 0.000 2.567 105 S HA 0.480 4.950 4.470 0.000 0.000 0.262 105 S C 0.023 174.459 174.600 -0.272 0.000 1.237 105 S CA -0.535 57.579 58.200 -0.144 0.000 1.093 105 S CB -0.176 62.991 63.200 -0.054 0.000 1.095 105 S HN 0.554 nan 8.310 nan 0.000 0.489 106 L N 3.889 124.833 121.223 -0.466 0.000 3.073 106 L HA 0.425 4.765 4.340 0.000 0.000 0.242 106 L C 1.413 177.756 176.870 -0.878 0.000 1.317 106 L CA -0.317 53.971 54.840 -0.920 0.000 1.081 106 L CB -0.061 41.455 42.059 -0.905 0.000 1.456 106 L HN 0.803 nan 8.230 nan 0.000 0.525 107 G N -0.629 107.954 108.800 -0.362 0.000 2.176 107 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 107 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 107 G C 0.163 174.915 174.900 -0.246 0.000 1.024 107 G CA 0.147 45.145 45.100 -0.171 0.000 0.755 107 G HN 0.356 nan 8.290 nan 0.000 0.507 108 F N -0.309 119.558 119.950 -0.139 0.000 2.363 108 F HA 0.552 5.079 4.527 0.000 0.000 0.332 108 F C 1.581 177.289 175.800 -0.152 0.000 1.039 108 F CA -0.531 57.354 58.000 -0.191 0.000 1.127 108 F CB 0.822 39.583 39.000 -0.398 0.000 1.701 108 F HN -0.043 nan 8.300 nan 0.000 0.532 109 S N -0.497 115.274 115.700 0.118 0.000 2.596 109 S HA 0.245 4.715 4.470 0.000 0.000 0.248 109 S C -1.542 173.225 174.600 0.278 0.000 1.162 109 S CA -0.199 58.110 58.200 0.181 0.000 1.185 109 S CB -1.155 62.178 63.200 0.222 0.000 0.833 109 S HN 0.684 nan 8.310 nan 0.000 0.472 110 H N -3.041 116.081 119.070 0.087 0.000 2.848 110 H HA 0.226 4.782 4.556 0.000 0.000 0.245 110 H C -3.706 171.653 175.328 0.051 0.000 1.295 110 H CA -1.392 54.685 56.048 0.048 0.000 1.575 110 H CB -0.985 28.791 29.762 0.023 0.000 1.812 110 H HN -0.059 nan 8.280 nan 0.000 0.467 111 P HA 0.100 nan 4.420 nan 0.000 0.271 111 P C 1.034 178.375 177.300 0.068 0.000 1.244 111 P CA 0.171 63.276 63.100 0.009 0.000 0.793 111 P CB 0.849 32.565 31.700 0.027 0.000 0.984 112 V N -3.579 116.307 119.914 -0.047 0.000 2.788 112 V HA 0.174 4.294 4.120 0.000 0.000 0.241 112 V C -0.232 175.839 176.094 -0.037 0.000 1.083 112 V CA 0.372 62.624 62.300 -0.079 0.000 1.103 112 V CB -1.178 30.392 31.823 -0.423 0.000 0.800 112 V HN 0.445 nan 8.190 nan 0.000 0.476 113 D N 1.582 121.957 120.400 -0.041 0.000 4.478 113 D HA -0.184 4.456 4.640 0.000 0.000 0.238 113 D C -0.298 176.043 176.300 0.067 0.000 1.056 113 D CA 0.974 54.982 54.000 0.013 0.000 1.245 113 D CB -1.062 39.748 40.800 0.017 0.000 0.794 113 D HN 0.844 nan 8.370 nan 0.000 0.394 114 H N 2.234 121.305 119.070 0.001 0.000 2.472 114 H HA 0.324 4.880 4.556 0.000 0.000 0.338 114 H C -0.007 175.353 175.328 0.054 0.000 1.133 114 H CA -0.528 55.566 56.048 0.076 0.000 1.216 114 H CB 1.340 31.205 29.762 0.173 0.000 1.497 114 H HN 0.202 nan 8.280 nan 0.000 0.500 115 Q N 5.009 124.563 119.800 -0.411 0.000 2.394 115 Q HA 0.185 4.525 4.340 0.000 0.000 0.259 115 Q C -0.951 174.901 176.000 -0.247 0.000 1.021 115 Q CA -1.145 54.522 55.803 -0.226 0.000 0.805 115 Q CB 1.074 29.718 28.738 -0.157 0.000 1.226 115 Q HN 0.341 nan 8.270 nan 0.000 0.476 116 L N 4.818 126.000 121.223 -0.067 0.000 2.573 116 L HA 0.158 4.498 4.340 0.000 0.000 0.290 116 L C -1.596 175.260 176.870 -0.024 0.000 1.247 116 L CA -0.294 54.548 54.840 0.003 0.000 0.876 116 L CB -0.719 41.369 42.059 0.048 0.000 1.123 116 L HN 0.585 nan 8.230 nan 0.000 0.505 117 P HA 0.286 nan 4.420 nan 0.000 0.297 117 P C 0.004 177.311 177.300 0.012 0.000 1.307 117 P CA -0.349 62.751 63.100 -0.000 0.000 0.773 117 P CB 0.544 32.252 31.700 0.013 0.000 1.265 118 A N 0.740 123.567 122.820 0.011 0.000 2.974 118 A HA -0.215 4.105 4.320 0.000 0.000 0.263 118 A C 2.153 179.752 177.584 0.024 0.000 0.740 118 A CA 2.517 54.563 52.037 0.016 0.000 1.231 118 A CB -2.297 16.713 19.000 0.016 0.000 0.669 118 A HN 0.658 nan 8.150 nan 0.000 0.472 119 G N -1.617 107.201 108.800 0.030 0.000 2.615 119 G HA2 0.150 4.110 3.960 0.000 0.000 0.213 119 G HA3 0.150 4.110 3.960 0.000 0.000 0.213 119 G C 0.562 175.490 174.900 0.046 0.000 1.135 119 G CA 0.777 45.900 45.100 0.038 0.000 0.772 119 G HN 0.493 nan 8.290 nan 0.000 0.542 120 I N 1.220 121.817 120.570 0.044 0.000 2.488 120 I HA 0.568 4.738 4.170 0.000 0.000 0.299 120 I C -0.120 176.026 176.117 0.049 0.000 0.984 120 I CA -0.102 61.229 61.300 0.053 0.000 1.250 120 I CB 1.743 39.775 38.000 0.054 0.000 1.389 120 I HN 0.072 nan 8.210 nan 0.000 0.488 121 T N 4.064 118.649 114.554 0.052 0.000 2.923 121 T HA 0.855 5.205 4.350 0.000 0.000 0.311 121 T C -1.180 173.550 174.700 0.049 0.000 1.183 121 T CA -0.588 61.540 62.100 0.046 0.000 1.020 121 T CB 1.732 70.623 68.868 0.039 0.000 1.165 121 T HN 0.863 nan 8.240 nan 0.000 0.482 122 A N 1.729 124.576 122.820 0.046 0.000 2.469 122 A HA 0.954 5.274 4.320 0.000 0.000 0.299 122 A C -1.026 176.580 177.584 0.036 0.000 1.098 122 A CA -0.649 51.415 52.037 0.045 0.000 0.737 122 A CB 2.020 21.051 19.000 0.052 0.000 1.312 122 A HN 0.814 nan 8.150 nan 0.000 0.414 123 E N -0.422 119.798 120.200 0.033 0.000 2.366 123 E HA 0.446 4.796 4.350 0.000 0.000 0.278 123 E C -1.832 174.783 176.600 0.025 0.000 0.923 123 E CA -0.391 56.026 56.400 0.027 0.000 0.761 123 E CB 1.958 31.673 29.700 0.025 0.000 1.231 123 E HN 0.631 nan 8.360 nan 0.000 0.443 124 C N 4.802 124.115 119.300 0.020 0.000 2.206 124 C HA 0.324 4.784 4.460 0.000 0.000 0.324 124 C C -1.008 173.991 174.990 0.016 0.000 1.120 124 C CA -1.151 57.878 59.018 0.018 0.000 1.546 124 C CB 0.357 28.105 27.740 0.015 0.000 2.023 124 C HN 0.482 nan 8.230 nan 0.000 0.448 125 P HA -0.066 nan 4.420 nan 0.000 0.223 125 P C 0.424 177.733 177.300 0.014 0.000 1.144 125 P CA 1.458 64.568 63.100 0.016 0.000 0.783 125 P CB 0.287 31.998 31.700 0.018 0.000 0.771 126 T N -1.525 113.037 114.554 0.014 0.000 2.742 126 T HA 0.246 4.596 4.350 0.000 0.000 0.282 126 T C 0.965 175.672 174.700 0.012 0.000 1.025 126 T CA -0.608 61.499 62.100 0.012 0.000 1.020 126 T CB 1.374 70.250 68.868 0.013 0.000 1.317 126 T HN -0.169 nan 8.240 nan 0.000 0.538 127 Q N 0.836 120.643 119.800 0.012 0.000 2.269 127 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 127 Q C 1.551 177.560 176.000 0.016 0.000 0.946 127 Q CA 1.148 56.959 55.803 0.012 0.000 0.877 127 Q CB -0.162 28.583 28.738 0.012 0.000 0.963 127 Q HN 0.850 nan 8.270 nan 0.000 0.472 128 T N -2.034 112.531 114.554 0.018 0.000 3.251 128 T HA 0.374 4.724 4.350 0.000 0.000 0.259 128 T C 0.068 174.780 174.700 0.019 0.000 0.998 128 T CA -0.213 61.901 62.100 0.024 0.000 0.905 128 T CB 0.357 69.241 68.868 0.027 0.000 1.067 128 T HN -0.029 nan 8.240 nan 0.000 0.569 129 E N 0.878 121.086 120.200 0.014 0.000 2.304 129 E HA 0.551 4.901 4.350 0.000 0.000 0.277 129 E C -1.375 175.232 176.600 0.012 0.000 0.898 129 E CA -0.719 55.689 56.400 0.014 0.000 0.764 129 E CB 2.105 31.816 29.700 0.017 0.000 1.216 129 E HN 0.351 nan 8.360 nan 0.000 0.419 130 I N 3.235 123.811 120.570 0.010 0.000 2.465 130 I HA 0.436 4.606 4.170 0.000 0.000 0.291 130 I C -0.499 175.632 176.117 0.023 0.000 1.014 130 I CA -1.197 60.111 61.300 0.013 0.000 1.093 130 I CB 1.882 39.885 38.000 0.004 0.000 1.267 130 I HN 0.228 nan 8.210 nan 0.000 0.431 131 V N 5.928 125.862 119.914 0.032 0.000 2.638 131 V HA 0.680 4.800 4.120 0.000 0.000 0.306 131 V C -0.968 175.154 176.094 0.048 0.000 1.052 131 V CA -0.676 61.650 62.300 0.043 0.000 0.885 131 V CB 1.787 33.636 31.823 0.043 0.000 0.999 131 V HN 0.636 nan 8.190 nan 0.000 0.424 132 L N 2.517 123.775 121.223 0.057 0.000 2.388 132 L HA 0.671 5.011 4.340 0.000 0.000 0.267 132 L C 0.016 176.932 176.870 0.076 0.000 0.995 132 L CA -0.789 54.088 54.840 0.062 0.000 0.864 132 L CB 1.148 43.243 42.059 0.060 0.000 1.216 132 L HN 0.517 nan 8.230 nan 0.000 0.430 133 K N 2.307 122.752 120.400 0.075 0.000 2.185 133 K HA 0.794 5.114 4.320 0.000 0.000 0.271 133 K C 0.222 176.882 176.600 0.099 0.000 1.013 133 K CA -0.239 56.103 56.287 0.093 0.000 0.943 133 K CB 2.022 34.566 32.500 0.072 0.000 0.998 133 K HN 0.886 nan 8.250 nan 0.000 0.468 134 G N -0.500 108.386 108.800 0.143 0.000 2.550 134 G HA2 0.456 4.416 3.960 0.000 0.000 0.293 134 G HA3 0.456 4.416 3.960 0.000 0.000 0.293 134 G C -0.386 174.649 174.900 0.226 0.000 1.402 134 G CA -0.128 45.057 45.100 0.143 0.000 0.784 134 G HN 0.475 nan 8.290 nan 0.000 0.482 135 A N -0.959 121.977 122.820 0.193 0.000 1.942 135 A HA 0.355 4.675 4.320 0.000 0.000 0.209 135 A C 0.897 178.684 177.584 0.337 0.000 1.214 135 A CA 1.084 53.266 52.037 0.242 0.000 0.686 135 A CB -0.083 18.991 19.000 0.124 0.000 0.871 135 A HN 0.507 nan 8.150 nan 0.000 0.460 136 D N 0.577 121.077 120.400 0.168 0.000 2.374 136 D HA 0.083 4.723 4.640 0.000 0.000 0.240 136 D C 0.848 177.107 176.300 -0.068 0.000 1.229 136 D CA 0.007 54.055 54.000 0.080 0.000 0.895 136 D CB 0.814 41.637 40.800 0.038 0.000 1.046 136 D HN 0.341 nan 8.370 nan 0.000 0.498 137 K N 2.807 123.060 120.400 -0.245 0.000 2.281 137 K HA -0.158 4.162 4.320 0.000 0.000 0.203 137 K C 1.439 177.837 176.600 -0.337 0.000 1.046 137 K CA 0.844 56.716 56.287 -0.692 0.000 0.938 137 K CB 0.251 32.161 32.500 -0.985 0.000 0.737 137 K HN 0.407 nan 8.250 nan 0.000 0.458 138 Q N 0.445 120.141 119.800 -0.173 0.000 2.403 138 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 138 Q C 1.097 177.051 176.000 -0.076 0.000 0.932 138 Q CA 0.398 56.135 55.803 -0.110 0.000 0.945 138 Q CB 0.667 29.364 28.738 -0.068 0.000 1.045 138 Q HN 0.203 nan 8.270 nan 0.000 0.511 139 V N 0.002 119.870 119.914 -0.076 0.000 2.911 139 V HA -0.109 4.011 4.120 0.000 0.000 0.237 139 V C 1.969 178.046 176.094 -0.028 0.000 1.156 139 V CA 0.833 63.113 62.300 -0.033 0.000 1.180 139 V CB -0.042 31.776 31.823 -0.008 0.000 0.932 139 V HN 0.339 nan 8.190 nan 0.000 0.483 140 I N 1.239 121.777 120.570 -0.053 0.000 2.315 140 I HA -0.068 4.102 4.170 0.000 0.000 0.251 140 I C 2.312 178.408 176.117 -0.035 0.000 1.125 140 I CA 2.118 63.399 61.300 -0.032 0.000 1.392 140 I CB -1.688 36.283 38.000 -0.048 0.000 1.065 140 I HN 0.160 nan 8.210 nan 0.000 0.424 141 G N 0.102 108.851 108.800 -0.084 0.000 2.545 141 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 141 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 141 G C 1.569 176.460 174.900 -0.014 0.000 1.218 141 G CA 1.319 46.383 45.100 -0.060 0.000 0.787 141 G HN 0.449 nan 8.290 nan 0.000 0.571 142 Q N -0.005 119.783 119.800 -0.020 0.000 1.985 142 Q HA -0.105 4.235 4.340 0.000 0.000 0.207 142 Q C 2.809 178.807 176.000 -0.002 0.000 0.996 142 Q CA 1.943 57.741 55.803 -0.008 0.000 0.851 142 Q CB -0.947 27.790 28.738 -0.002 0.000 0.921 142 Q HN 0.239 nan 8.270 nan 0.000 0.418 143 V N 0.759 120.683 119.914 0.018 0.000 2.278 143 V HA -0.378 3.742 4.120 0.000 0.000 0.251 143 V C 2.219 178.297 176.094 -0.027 0.000 1.062 143 V CA 2.006 64.324 62.300 0.030 0.000 1.038 143 V CB -1.434 30.435 31.823 0.078 0.000 0.646 143 V HN 0.572 nan 8.190 nan 0.000 0.447 144 A N 0.117 122.939 122.820 0.004 0.000 1.863 144 A HA -0.338 3.982 4.320 0.000 0.000 0.218 144 A C 2.492 180.029 177.584 -0.079 0.000 1.233 144 A CA 3.313 55.347 52.037 -0.005 0.000 0.655 144 A CB -1.418 17.678 19.000 0.160 0.000 0.839 144 A HN 0.755 nan 8.150 nan 0.000 0.454 145 A N -0.517 122.300 122.820 -0.005 0.000 1.915 145 A HA -0.337 3.983 4.320 0.000 0.000 0.220 145 A C 1.759 179.250 177.584 -0.155 0.000 1.198 145 A CA 2.522 54.537 52.037 -0.038 0.000 0.647 145 A CB -1.005 17.992 19.000 -0.004 0.000 0.825 145 A HN 0.587 nan 8.150 nan 0.000 0.456 146 D N -0.070 120.212 120.400 -0.196 0.000 2.092 146 D HA -0.135 4.505 4.640 0.000 0.000 0.193 146 D C 2.025 177.999 176.300 -0.543 0.000 0.994 146 D CA 1.371 55.156 54.000 -0.360 0.000 0.828 146 D CB -0.518 40.082 40.800 -0.333 0.000 0.963 146 D HN 0.497 nan 8.370 nan 0.000 0.450 147 L N 0.355 121.348 121.223 -0.384 0.000 1.971 147 L HA -0.198 4.142 4.340 0.000 0.000 0.215 147 L C 2.693 179.471 176.870 -0.152 0.000 1.072 147 L CA 1.352 56.082 54.840 -0.183 0.000 0.758 147 L CB -0.556 41.428 42.059 -0.125 0.000 0.889 147 L HN 0.005 nan 8.230 nan 0.000 0.433 148 R N 0.162 120.530 120.500 -0.220 0.000 2.140 148 R HA -0.264 4.076 4.340 0.000 0.000 0.250 148 R C 2.286 178.493 176.300 -0.155 0.000 1.150 148 R CA 1.761 57.733 56.100 -0.212 0.000 0.966 148 R CB -0.346 29.782 30.300 -0.287 0.000 0.869 148 R HN 0.442 nan 8.270 nan 0.000 0.445 149 A N -0.100 122.582 122.820 -0.231 0.000 1.940 149 A HA -0.206 4.114 4.320 0.000 0.000 0.219 149 A C 1.888 179.386 177.584 -0.144 0.000 1.176 149 A CA 1.412 53.318 52.037 -0.218 0.000 0.631 149 A CB -0.847 17.961 19.000 -0.320 0.000 0.814 149 A HN 0.562 nan 8.150 nan 0.000 0.446 150 Y N -1.806 118.471 120.300 -0.039 0.000 2.256 150 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 150 Y C 1.482 177.415 175.900 0.054 0.000 1.155 150 Y CA 1.431 59.552 58.100 0.034 0.000 1.203 150 Y CB 0.120 38.581 38.460 0.003 0.000 0.980 150 Y HN 0.249 nan 8.280 nan 0.000 0.530 151 R N 0.273 120.833 120.500 0.100 0.000 3.107 151 R HA 0.184 4.524 4.340 0.000 0.000 0.224 151 R C -1.318 174.985 176.300 0.006 0.000 1.734 151 R CA -0.256 55.861 56.100 0.028 0.000 1.303 151 R CB 0.099 30.326 30.300 -0.120 0.000 1.570 151 R HN -0.035 nan 8.270 nan 0.000 0.606 152 R N 2.346 122.855 120.500 0.015 0.000 2.585 152 R HA 0.107 4.447 4.340 0.000 0.000 0.275 152 R C -2.015 174.299 176.300 0.023 0.000 1.018 152 R CA -1.308 54.794 56.100 0.005 0.000 1.072 152 R CB 0.097 30.402 30.300 0.009 0.000 0.953 152 R HN 0.253 nan 8.270 nan 0.000 0.419 153 P HA -0.100 nan 4.420 nan 0.000 0.260 153 P C -0.681 176.634 177.300 0.025 0.000 1.172 153 P CA 0.425 63.543 63.100 0.030 0.000 0.760 153 P CB 0.406 32.121 31.700 0.024 0.000 0.773 154 E N 6.296 126.521 120.200 0.040 0.000 2.349 154 E HA 0.241 4.591 4.350 0.000 0.000 0.265 154 E C -2.070 174.517 176.600 -0.021 0.000 1.064 154 E CA -2.133 54.287 56.400 0.032 0.000 0.886 154 E CB -0.199 29.560 29.700 0.099 0.000 1.036 154 E HN 0.303 nan 8.360 nan 0.000 0.413 155 P HA 0.047 nan 4.420 nan 0.000 0.256 155 P C -0.478 176.590 177.300 -0.386 0.000 1.384 155 P CA 0.430 63.372 63.100 -0.263 0.000 0.879 155 P CB -0.145 31.328 31.700 -0.378 0.000 1.403 156 Y N -0.007 120.297 120.300 0.007 0.000 2.535 156 Y HA 0.300 4.850 4.550 0.000 0.000 0.264 156 Y C 1.930 177.828 175.900 -0.003 0.000 1.087 156 Y CA 0.296 58.397 58.100 0.002 0.000 1.285 156 Y CB 0.706 39.166 38.460 0.002 0.000 1.200 156 Y HN -0.167 nan 8.280 nan 0.000 0.514 157 K N -1.090 119.384 120.400 0.123 0.000 2.582 157 K HA 0.272 4.592 4.320 0.000 0.000 0.204 157 K C 0.943 177.561 176.600 0.030 0.000 1.221 157 K CA 0.482 56.806 56.287 0.062 0.000 1.048 157 K CB 1.464 33.991 32.500 0.046 0.000 1.011 157 K HN 0.165 nan 8.250 nan 0.000 0.597 158 G N 2.239 111.055 108.800 0.026 0.000 2.196 158 G HA2 -0.370 3.590 3.960 0.000 0.000 0.268 158 G HA3 -0.370 3.590 3.960 0.000 0.000 0.268 158 G C 0.062 174.979 174.900 0.029 0.000 0.975 158 G CA 0.643 45.755 45.100 0.019 0.000 0.648 158 G HN 0.253 nan 8.290 nan 0.000 0.538 159 K N 0.661 121.081 120.400 0.033 0.000 2.485 159 K HA 0.463 4.783 4.320 0.000 0.000 0.277 159 K C 0.979 177.648 176.600 0.115 0.000 0.990 159 K CA 1.236 57.548 56.287 0.042 0.000 0.994 159 K CB 0.078 32.585 32.500 0.011 0.000 0.906 159 K HN 1.459 nan 8.250 nan 0.000 0.488 160 G N 0.641 109.570 108.800 0.214 0.000 2.331 160 G HA2 -0.132 3.828 3.960 0.000 0.000 0.402 160 G HA3 -0.132 3.828 3.960 0.000 0.000 0.402 160 G C -1.315 173.634 174.900 0.083 0.000 1.275 160 G CA -0.809 44.399 45.100 0.180 0.000 1.003 160 G HN 0.467 nan 8.290 nan 0.000 0.500 161 V N 1.581 121.488 119.914 -0.011 0.000 2.488 161 V HA 0.569 4.689 4.120 0.000 0.000 0.277 161 V C 0.982 177.015 176.094 -0.101 0.000 1.046 161 V CA 0.270 62.529 62.300 -0.067 0.000 0.986 161 V CB 0.835 32.590 31.823 -0.112 0.000 0.989 161 V HN 0.824 nan 8.190 nan 0.000 0.475 162 R N 2.612 123.049 120.500 -0.106 0.000 3.307 162 R HA 0.570 4.910 4.340 0.000 0.000 0.227 162 R C -0.320 175.864 176.300 -0.193 0.000 1.645 162 R CA -0.587 55.454 56.100 -0.099 0.000 1.015 162 R CB 0.840 31.151 30.300 0.018 0.000 1.832 162 R HN 0.530 nan 8.270 nan 0.000 0.533 163 Y N -1.979 118.323 120.300 0.004 0.000 3.011 163 Y HA 0.376 4.926 4.550 0.000 0.000 0.231 163 Y C 0.917 176.821 175.900 0.006 0.000 0.983 163 Y CA 0.821 58.922 58.100 0.002 0.000 1.429 163 Y CB 0.740 39.197 38.460 -0.004 0.000 1.491 163 Y HN 0.727 nan 8.280 nan 0.000 0.444 164 A N -0.810 122.124 122.820 0.191 0.000 3.347 164 A HA -0.138 4.182 4.320 0.000 0.000 0.198 164 A C 0.370 178.001 177.584 0.077 0.000 0.688 164 A CA 0.598 52.698 52.037 0.106 0.000 2.240 164 A CB -1.724 17.332 19.000 0.093 0.000 0.566 164 A HN 0.271 nan 8.150 nan 0.000 0.587 165 D N 2.135 122.580 120.400 0.075 0.000 2.400 165 D HA 0.297 4.937 4.640 0.000 0.000 0.243 165 D C 0.517 176.827 176.300 0.017 0.000 1.184 165 D CA 0.905 54.902 54.000 -0.004 0.000 0.853 165 D CB -0.267 40.461 40.800 -0.120 0.000 0.944 165 D HN 0.881 nan 8.370 nan 0.000 0.501 166 E N -0.121 120.125 120.200 0.076 0.000 2.374 166 E HA 0.201 4.551 4.350 0.000 0.000 0.260 166 E C 1.007 177.631 176.600 0.039 0.000 1.101 166 E CA -0.715 55.736 56.400 0.085 0.000 0.907 166 E CB 1.201 30.958 29.700 0.095 0.000 1.014 166 E HN -0.040 nan 8.360 nan 0.000 0.427 167 V N -0.739 119.195 119.914 0.033 0.000 3.251 167 V HA 0.150 4.270 4.120 0.000 0.000 0.239 167 V C 0.574 176.674 176.094 0.011 0.000 1.332 167 V CA 0.041 62.350 62.300 0.014 0.000 1.224 167 V CB -0.537 31.288 31.823 0.003 0.000 1.004 167 V HN 1.065 nan 8.190 nan 0.000 0.464 168 V N 0.488 120.411 119.914 0.015 0.000 5.791 168 V HA -0.314 3.806 4.120 0.000 0.000 0.239 168 V C 1.353 177.440 176.094 -0.011 0.000 0.714 168 V CA 1.517 63.820 62.300 0.004 0.000 0.851 168 V CB -2.454 29.376 31.823 0.012 0.000 0.957 168 V HN 0.768 nan 8.190 nan 0.000 0.419 169 R N 2.748 123.233 120.500 -0.024 0.000 2.096 169 R HA 0.063 4.403 4.340 0.000 0.000 0.235 169 R C 1.352 177.628 176.300 -0.039 0.000 1.127 169 R CA 1.210 57.291 56.100 -0.032 0.000 0.968 169 R CB -0.360 29.916 30.300 -0.041 0.000 0.861 169 R HN 1.733 nan 8.270 nan 0.000 0.440 170 T N -0.229 114.289 114.554 -0.060 0.000 0.541 170 T HA -0.249 4.101 4.350 0.000 0.000 0.774 170 T C -0.470 174.193 174.700 -0.061 0.000 0.992 170 T CA 0.808 62.869 62.100 -0.065 0.000 4.077 170 T CB 0.000 68.858 68.868 -0.017 0.000 2.303 170 T HN 0.277 nan 8.240 nan 0.000 0.398 171 K N 1.503 121.869 120.400 -0.056 0.000 2.575 171 K HA 0.527 4.847 4.320 0.000 0.000 0.279 171 K C -1.089 175.592 176.600 0.135 0.000 0.969 171 K CA -0.748 55.536 56.287 -0.003 0.000 0.868 171 K CB 1.740 34.196 32.500 -0.072 0.000 1.457 171 K HN 0.768 nan 8.250 nan 0.000 0.426 172 E N 1.316 121.589 120.200 0.121 0.000 2.331 172 E HA 0.428 4.778 4.350 0.000 0.000 0.272 172 E C -0.190 176.525 176.600 0.192 0.000 1.036 172 E CA -0.501 55.981 56.400 0.137 0.000 0.864 172 E CB 1.241 30.983 29.700 0.071 0.000 1.035 172 E HN 0.695 nan 8.360 nan 0.000 0.408 173 A N 2.817 125.718 122.820 0.136 0.000 2.364 173 A HA 0.141 4.461 4.320 0.000 0.000 0.258 173 A C 0.329 177.945 177.584 0.054 0.000 1.131 173 A CA -0.350 51.722 52.037 0.059 0.000 0.800 173 A CB 0.011 18.940 19.000 -0.117 0.000 1.086 173 A HN 0.578 nan 8.150 nan 0.000 0.508 174 K N 0.146 120.563 120.400 0.028 0.000 2.234 174 K HA 0.182 4.502 4.320 0.000 0.000 0.251 174 K C -0.717 175.889 176.600 0.010 0.000 1.011 174 K CA 0.103 56.405 56.287 0.025 0.000 0.889 174 K CB 0.101 32.612 32.500 0.017 0.000 1.011 174 K HN 0.307 nan 8.250 nan 0.000 0.505 175 K N 2.323 122.729 120.400 0.011 0.000 2.273 175 K HA 0.091 4.411 4.320 0.000 0.000 0.287 175 K C -0.236 176.364 176.600 -0.001 0.000 1.089 175 K CA -0.025 56.266 56.287 0.006 0.000 0.909 175 K CB 0.361 32.866 32.500 0.008 0.000 1.123 175 K HN 0.748 nan 8.250 nan 0.000 0.473 176 K N 0.000 120.397 120.400 -0.006 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543