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 3h6x_1_C DATA FIRST_RESID 5 DATA SEQUENCE RGFELITDYT DENLLPKRET AHAAGYDLKV AERTEISAGA IVLVPTGVKA DATA SEQUENCE YXQVGEVLYL FDRSSNPRKK GLVLINSVGV IDGDYYNNPN NEGHIFAQXK DATA SEQUENCE NXTDQTVVLE AGERVVQGVF XPFLLIDG 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.520 176.300 -1.300 0.000 0.893 5 R CA 0.000 55.595 56.100 -0.841 0.000 0.921 5 R CB 0.000 29.744 30.300 -0.927 0.000 0.687 6 G N 0.533 108.184 108.800 -1.916 0.000 2.327 6 G HA2 0.397 4.355 3.960 -0.002 0.000 0.291 6 G HA3 0.397 4.355 3.960 -0.002 0.000 0.291 6 G C -2.012 172.197 174.900 -1.152 0.000 1.290 6 G CA -0.955 43.329 45.100 -1.361 0.000 0.857 6 G HN 0.280 nan 8.290 nan 0.000 0.520 7 F N 0.475 120.290 119.950 -0.224 0.000 2.538 7 F HA 0.757 5.283 4.527 -0.003 0.000 0.325 7 F C 0.447 176.331 175.800 0.140 0.000 1.066 7 F CA -0.513 57.486 58.000 -0.001 0.000 0.946 7 F CB 2.504 41.505 39.000 0.003 0.000 1.199 7 F HN 0.413 nan 8.300 nan 0.000 0.473 8 E N 1.588 122.026 120.200 0.396 0.000 2.340 8 E HA 0.458 4.807 4.350 -0.002 0.000 0.273 8 E C -1.274 175.456 176.600 0.217 0.000 0.891 8 E CA -0.973 55.604 56.400 0.295 0.000 0.757 8 E CB 2.661 32.556 29.700 0.324 0.000 1.231 8 E HN 0.411 nan 8.360 nan 0.000 0.439 9 L N 3.453 124.760 121.223 0.140 0.000 2.490 9 L HA 0.178 4.517 4.340 -0.002 0.000 0.274 9 L C 0.695 177.610 176.870 0.074 0.000 1.201 9 L CA -0.061 54.833 54.840 0.090 0.000 0.869 9 L CB -0.182 41.923 42.059 0.077 0.000 1.123 9 L HN 0.484 nan 8.230 nan 0.000 0.484 10 I N -0.684 119.905 120.570 0.032 0.000 3.004 10 I HA 0.083 4.252 4.170 -0.002 0.000 0.287 10 I C 1.524 177.639 176.117 -0.003 0.000 1.144 10 I CA -0.404 60.890 61.300 -0.010 0.000 1.353 10 I CB 0.841 38.779 38.000 -0.104 0.000 1.417 10 I HN 0.784 nan 8.210 nan 0.000 0.602 11 T N -1.422 113.112 114.554 -0.033 0.000 2.849 11 T HA -0.160 4.189 4.350 -0.002 0.000 0.270 11 T C 1.132 175.787 174.700 -0.076 0.000 1.066 11 T CA 1.431 63.506 62.100 -0.041 0.000 1.130 11 T CB -0.588 68.251 68.868 -0.047 0.000 0.864 11 T HN 0.748 nan 8.240 nan 0.000 0.481 12 D N 0.327 120.654 120.400 -0.121 0.000 2.350 12 D HA 0.091 4.729 4.640 -0.002 0.000 0.216 12 D C -0.403 175.588 176.300 -0.514 0.000 0.968 12 D CA 0.739 54.563 54.000 -0.293 0.000 0.894 12 D CB -0.062 40.526 40.800 -0.354 0.000 0.909 12 D HN 0.538 nan 8.370 nan 0.000 0.520 13 Y N -1.452 118.794 120.300 -0.089 0.000 2.462 13 Y HA 0.276 4.824 4.550 -0.002 0.000 0.346 13 Y C 1.207 177.081 175.900 -0.045 0.000 0.976 13 Y CA -0.716 57.342 58.100 -0.069 0.000 1.044 13 Y CB 2.204 40.607 38.460 -0.094 0.000 1.230 13 Y HN -0.263 nan 8.280 nan 0.000 0.455 14 T N -3.706 110.920 114.554 0.120 0.000 3.058 14 T HA 0.089 4.438 4.350 -0.002 0.000 0.278 14 T C -0.267 174.473 174.700 0.066 0.000 0.974 14 T CA -0.248 61.892 62.100 0.067 0.000 0.893 14 T CB 0.069 68.954 68.868 0.028 0.000 1.138 14 T HN 0.437 nan 8.240 nan 0.000 0.529 15 D N 2.423 122.874 120.400 0.086 0.000 2.344 15 D HA 0.145 4.784 4.640 -0.002 0.000 0.253 15 D C 0.914 177.235 176.300 0.035 0.000 1.255 15 D CA -0.076 53.957 54.000 0.054 0.000 0.894 15 D CB 0.976 41.809 40.800 0.055 0.000 1.067 15 D HN 0.355 nan 8.370 nan 0.000 0.492 16 E N 2.465 122.683 120.200 0.030 0.000 2.409 16 E HA -0.165 4.183 4.350 -0.002 0.000 0.198 16 E C 1.158 177.767 176.600 0.015 0.000 1.024 16 E CA 0.067 56.483 56.400 0.027 0.000 0.861 16 E CB 0.168 29.886 29.700 0.031 0.000 0.788 16 E HN 0.371 nan 8.360 nan 0.000 0.521 17 N N 0.949 119.654 118.700 0.008 0.000 2.348 17 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 17 N C 1.407 176.903 175.510 -0.023 0.000 1.019 17 N CA 0.744 53.793 53.050 -0.003 0.000 0.880 17 N CB 0.000 38.486 38.487 -0.003 0.000 0.965 17 N HN 0.208 nan 8.380 nan 0.000 0.437 18 L N -0.265 120.937 121.223 -0.035 0.000 2.395 18 L HA 0.061 4.400 4.340 -0.002 0.000 0.218 18 L C 0.381 177.198 176.870 -0.088 0.000 1.130 18 L CA -0.008 54.786 54.840 -0.077 0.000 0.826 18 L CB -0.176 41.817 42.059 -0.110 0.000 0.941 18 L HN 0.076 nan 8.230 nan 0.000 0.451 19 L N 1.915 123.113 121.223 -0.042 0.000 2.477 19 L HA 0.111 4.449 4.340 -0.002 0.000 0.272 19 L C -1.934 174.892 176.870 -0.073 0.000 1.157 19 L CA -1.661 53.158 54.840 -0.036 0.000 0.889 19 L CB -0.045 42.039 42.059 0.041 0.000 1.158 19 L HN -0.169 nan 8.230 nan 0.000 0.473 20 P HA 0.144 nan 4.420 nan 0.000 0.271 20 P C -1.144 176.228 177.300 0.119 0.000 1.218 20 P CA -0.315 62.682 63.100 -0.170 0.000 0.780 20 P CB 0.644 31.997 31.700 -0.577 0.000 0.901 21 K N 1.093 121.584 120.400 0.153 0.000 2.444 21 K HA 0.604 4.922 4.320 -0.002 0.000 0.252 21 K C -0.646 175.985 176.600 0.051 0.000 0.993 21 K CA -1.187 55.227 56.287 0.211 0.000 0.847 21 K CB 1.944 34.504 32.500 0.100 0.000 1.340 21 K HN 0.163 nan 8.250 nan 0.000 0.446 22 R N 0.936 121.361 120.500 -0.125 0.000 2.410 22 R HA 0.052 4.390 4.340 -0.002 0.000 0.288 22 R C 0.689 176.922 176.300 -0.112 0.000 1.051 22 R CA -0.319 55.628 56.100 -0.255 0.000 1.021 22 R CB 1.183 31.239 30.300 -0.406 0.000 1.032 22 R HN 0.886 nan 8.270 nan 0.000 0.481 23 E N 1.129 121.276 120.200 -0.087 0.000 2.152 23 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 23 E C 0.030 176.603 176.600 -0.046 0.000 0.983 23 E CA 1.103 57.474 56.400 -0.049 0.000 0.818 23 E CB 0.438 30.118 29.700 -0.033 0.000 0.758 23 E HN 0.683 nan 8.360 nan 0.000 0.467 24 T N -4.622 109.896 114.554 -0.059 0.000 2.883 24 T HA 0.611 4.959 4.350 -0.002 0.000 0.296 24 T C 0.713 175.357 174.700 -0.093 0.000 1.117 24 T CA -0.369 61.701 62.100 -0.050 0.000 1.006 24 T CB 1.517 70.376 68.868 -0.014 0.000 1.191 24 T HN -0.056 nan 8.240 nan 0.000 0.508 25 A N -0.148 122.595 122.820 -0.128 0.000 2.121 25 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 25 A C 1.536 178.830 177.584 -0.482 0.000 1.154 25 A CA 0.962 52.827 52.037 -0.287 0.000 0.679 25 A CB -0.869 17.930 19.000 -0.335 0.000 0.795 25 A HN 0.914 nan 8.150 nan 0.000 0.458 26 H N -1.382 117.672 119.070 -0.026 0.000 2.784 26 H HA 0.436 4.990 4.556 -0.002 0.000 0.273 26 H C 0.766 176.076 175.328 -0.030 0.000 1.112 26 H CA 0.133 56.169 56.048 -0.021 0.000 1.162 26 H CB -0.178 29.577 29.762 -0.012 0.000 1.586 26 H HN 0.479 nan 8.280 nan 0.000 0.548 27 A N 0.866 123.690 122.820 0.007 0.000 2.483 27 A HA 0.389 4.707 4.320 -0.002 0.000 0.238 27 A C 1.519 179.083 177.584 -0.032 0.000 1.070 27 A CA 0.557 52.581 52.037 -0.020 0.000 0.770 27 A CB 0.352 19.311 19.000 -0.068 0.000 1.008 27 A HN 0.415 nan 8.150 nan 0.000 0.497 28 A N 2.272 125.096 122.820 0.006 0.000 1.975 28 A HA 0.407 4.726 4.320 -0.002 0.000 0.215 28 A C 1.315 178.940 177.584 0.067 0.000 1.170 28 A CA 1.251 53.321 52.037 0.056 0.000 0.656 28 A CB -0.548 18.501 19.000 0.083 0.000 0.821 28 A HN 1.447 nan 8.150 nan 0.000 0.449 29 G N -1.747 107.066 108.800 0.021 0.000 2.389 29 G HA2 0.510 4.469 3.960 -0.002 0.000 0.328 29 G HA3 0.510 4.469 3.960 -0.002 0.000 0.328 29 G C -1.110 173.746 174.900 -0.072 0.000 1.133 29 G CA -0.461 44.692 45.100 0.088 0.000 0.891 29 G HN 0.155 nan 8.290 nan 0.000 0.485 30 Y N 0.625 121.020 120.300 0.158 0.000 2.320 30 Y HA 0.230 4.778 4.550 -0.002 0.000 0.334 30 Y C 0.169 176.069 175.900 -0.000 0.000 1.055 30 Y CA -0.589 57.576 58.100 0.109 0.000 1.143 30 Y CB 1.666 40.276 38.460 0.249 0.000 1.193 30 Y HN 0.331 nan 8.280 nan 0.000 0.477 31 D N 4.442 124.881 120.400 0.065 0.000 2.365 31 D HA 0.206 4.845 4.640 -0.002 0.000 0.237 31 D C -0.578 175.681 176.300 -0.068 0.000 1.190 31 D CA -0.167 53.834 54.000 0.002 0.000 0.867 31 D CB 1.071 41.866 40.800 -0.008 0.000 1.050 31 D HN 0.313 nan 8.370 nan 0.000 0.491 32 L N 2.567 123.733 121.223 -0.096 0.000 2.395 32 L HA 0.250 4.589 4.340 -0.002 0.000 0.269 32 L C 0.989 177.797 176.870 -0.103 0.000 1.133 32 L CA 0.219 54.966 54.840 -0.156 0.000 0.812 32 L CB 0.598 42.566 42.059 -0.152 0.000 1.125 32 L HN 0.063 nan 8.230 nan 0.000 0.452 33 K N 0.676 121.005 120.400 -0.119 0.000 2.350 33 K HA 0.612 4.931 4.320 -0.002 0.000 0.241 33 K C -1.284 175.253 176.600 -0.105 0.000 0.994 33 K CA -1.066 55.166 56.287 -0.092 0.000 0.839 33 K CB 2.088 34.537 32.500 -0.085 0.000 1.244 33 K HN 0.146 nan 8.250 nan 0.000 0.443 34 V N 2.328 122.194 119.914 -0.080 0.000 2.508 34 V HA 0.018 4.137 4.120 -0.002 0.000 0.281 34 V C 0.994 177.018 176.094 -0.117 0.000 1.041 34 V CA 0.351 62.602 62.300 -0.082 0.000 1.016 34 V CB 0.817 32.616 31.823 -0.039 0.000 0.984 34 V HN 1.021 nan 8.190 nan 0.000 0.478 35 A N 4.549 127.255 122.820 -0.190 0.000 2.016 35 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 35 A C 0.787 178.294 177.584 -0.129 0.000 1.162 35 A CA 0.950 52.779 52.037 -0.348 0.000 0.662 35 A CB -0.021 18.467 19.000 -0.853 0.000 0.812 35 A HN 0.950 nan 8.150 nan 0.000 0.450 36 E N -1.400 118.792 120.200 -0.013 0.000 2.392 36 E HA 0.435 4.784 4.350 -0.002 0.000 0.279 36 E C -0.607 176.027 176.600 0.057 0.000 0.964 36 E CA -1.112 55.338 56.400 0.083 0.000 0.777 36 E CB 0.700 30.514 29.700 0.191 0.000 1.249 36 E HN 0.176 nan 8.360 nan 0.000 0.449 37 R N 1.134 121.667 120.500 0.055 0.000 2.537 37 R HA 0.089 4.427 4.340 -0.002 0.000 0.281 37 R C -1.022 175.307 176.300 0.050 0.000 0.988 37 R CA 0.959 57.084 56.100 0.042 0.000 1.077 37 R CB 0.261 30.584 30.300 0.038 0.000 0.932 37 R HN 0.607 nan 8.270 nan 0.000 0.409 38 T N 4.816 119.395 114.554 0.041 0.000 2.937 38 T HA 0.201 4.549 4.350 -0.002 0.000 0.297 38 T C -1.116 173.605 174.700 0.035 0.000 0.991 38 T CA -0.708 61.420 62.100 0.046 0.000 0.990 38 T CB 1.489 70.389 68.868 0.052 0.000 0.991 38 T HN 0.579 nan 8.240 nan 0.000 0.440 39 E N 2.462 122.683 120.200 0.034 0.000 2.231 39 E HA 0.523 4.872 4.350 -0.002 0.000 0.277 39 E C -0.522 176.092 176.600 0.025 0.000 0.999 39 E CA -0.621 55.795 56.400 0.026 0.000 0.827 39 E CB 1.468 31.182 29.700 0.023 0.000 1.101 39 E HN 0.504 nan 8.360 nan 0.000 0.393 40 I N 2.281 122.862 120.570 0.019 0.000 2.439 40 I HA 0.169 4.337 4.170 -0.002 0.000 0.283 40 I C -0.142 175.982 176.117 0.012 0.000 1.023 40 I CA -0.574 60.736 61.300 0.017 0.000 1.100 40 I CB 1.718 39.728 38.000 0.016 0.000 1.238 40 I HN 0.353 nan 8.210 nan 0.000 0.445 41 S N 3.773 119.480 115.700 0.011 0.000 2.576 41 S HA 0.308 4.777 4.470 -0.002 0.000 0.272 41 S C 0.696 175.299 174.600 0.006 0.000 1.352 41 S CA -0.658 57.547 58.200 0.008 0.000 1.021 41 S CB 0.909 64.113 63.200 0.007 0.000 0.887 41 S HN 0.734 nan 8.310 nan 0.000 0.542 42 A N 1.265 124.088 122.820 0.005 0.000 2.573 42 A HA 0.423 4.742 4.320 -0.002 0.000 0.250 42 A C 1.593 179.178 177.584 0.003 0.000 1.049 42 A CA 0.349 52.388 52.037 0.004 0.000 0.767 42 A CB -1.375 17.627 19.000 0.003 0.000 0.965 42 A HN 1.895 nan 8.150 nan 0.000 0.514 43 G N 0.994 109.796 108.800 0.002 0.000 2.184 43 G HA2 0.100 4.059 3.960 -0.002 0.000 0.264 43 G HA3 0.100 4.059 3.960 -0.002 0.000 0.264 43 G C 0.593 175.494 174.900 0.000 0.000 0.975 43 G CA 0.747 45.847 45.100 0.001 0.000 0.642 43 G HN 2.226 nan 8.290 nan 0.000 0.536 44 A N -0.438 122.383 122.820 0.002 0.000 2.286 44 A HA 0.799 5.118 4.320 -0.002 0.000 0.286 44 A C 0.251 177.836 177.584 0.001 0.000 1.097 44 A CA -0.343 51.694 52.037 0.001 0.000 0.821 44 A CB 0.631 19.633 19.000 0.003 0.000 1.076 44 A HN 0.727 nan 8.150 nan 0.000 0.490 45 I N 1.346 121.915 120.570 -0.002 0.000 2.354 45 I HA 0.441 4.610 4.170 -0.002 0.000 0.292 45 I C -0.820 175.296 176.117 -0.003 0.000 0.989 45 I CA -0.537 60.761 61.300 -0.003 0.000 1.188 45 I CB 1.700 39.694 38.000 -0.010 0.000 1.342 45 I HN 0.254 nan 8.210 nan 0.000 0.457 46 V N 7.047 126.964 119.914 0.005 0.000 2.709 46 V HA 0.360 4.479 4.120 -0.002 0.000 0.308 46 V C -0.123 175.987 176.094 0.026 0.000 1.062 46 V CA -0.684 61.624 62.300 0.013 0.000 0.901 46 V CB 2.345 34.184 31.823 0.026 0.000 1.003 46 V HN 0.478 nan 8.190 nan 0.000 0.425 47 L N 4.841 126.074 121.223 0.017 0.000 2.325 47 L HA 0.359 4.698 4.340 -0.002 0.000 0.284 47 L C -0.336 176.677 176.870 0.238 0.000 1.089 47 L CA -0.216 54.662 54.840 0.064 0.000 0.836 47 L CB 1.047 43.012 42.059 -0.156 0.000 1.184 47 L HN 0.386 nan 8.230 nan 0.000 0.444 48 V N 6.337 126.382 119.914 0.219 0.000 2.383 48 V HA 0.293 4.412 4.120 -0.002 0.000 0.275 48 V C -1.799 174.346 176.094 0.084 0.000 1.036 48 V CA -1.596 60.795 62.300 0.152 0.000 0.889 48 V CB 1.212 33.070 31.823 0.059 0.000 0.985 48 V HN 0.582 nan 8.190 nan 0.000 0.459 49 P HA 0.209 nan 4.420 nan 0.000 0.275 49 P C 0.122 177.259 177.300 -0.271 0.000 1.228 49 P CA -0.031 62.797 63.100 -0.453 0.000 0.786 49 P CB 1.630 33.255 31.700 -0.126 0.000 0.927 50 T N 0.450 114.847 114.554 -0.262 0.000 2.959 50 T HA 0.276 4.624 4.350 -0.002 0.000 0.254 50 T C 1.295 175.866 174.700 -0.215 0.000 1.003 50 T CA 0.764 62.754 62.100 -0.184 0.000 0.950 50 T CB -0.428 68.350 68.868 -0.150 0.000 1.090 50 T HN 0.685 nan 8.240 nan 0.000 0.503 51 G N 1.486 110.171 108.800 -0.192 0.000 2.179 51 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 51 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 51 G C 0.301 175.061 174.900 -0.232 0.000 0.977 51 G CA 0.563 45.329 45.100 -0.557 0.000 0.641 51 G HN 1.086 nan 8.290 nan 0.000 0.533 52 V N -2.558 117.331 119.914 -0.042 0.000 3.046 52 V HA 0.976 5.094 4.120 -0.002 0.000 0.316 52 V C -0.165 176.063 176.094 0.224 0.000 1.104 52 V CA -0.551 61.803 62.300 0.090 0.000 1.006 52 V CB 1.981 33.861 31.823 0.094 0.000 1.058 52 V HN 0.800 nan 8.190 nan 0.000 0.440 53 K N 1.889 122.465 120.400 0.294 0.000 2.400 53 K HA 0.971 5.290 4.320 -0.002 0.000 0.246 53 K C -0.850 176.002 176.600 0.420 0.000 0.995 53 K CA -0.685 55.819 56.287 0.362 0.000 0.840 53 K CB 2.513 35.203 32.500 0.316 0.000 1.293 53 K HN 1.320 nan 8.250 nan 0.000 0.445 54 A N 1.273 124.296 122.820 0.339 0.000 2.374 54 A HA 0.574 4.893 4.320 -0.002 0.000 0.305 54 A C -1.421 176.084 177.584 -0.132 0.000 1.053 54 A CA -0.852 51.178 52.037 -0.012 0.000 0.726 54 A CB 0.508 19.410 19.000 -0.162 0.000 1.229 54 A HN 0.759 nan 8.150 nan 0.000 0.431 58 V N -0.902 119.008 119.914 -0.007 0.000 2.763 58 V HA 0.515 4.633 4.120 -0.002 0.000 0.306 58 V C 1.100 177.124 176.094 -0.117 0.000 1.059 58 V CA 1.176 63.467 62.300 -0.015 0.000 1.138 58 V CB 0.067 31.878 31.823 -0.019 0.000 0.940 58 V HN 1.203 nan 8.190 nan 0.000 0.489 59 G N 2.259 110.909 108.800 -0.249 0.000 2.143 59 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.249 59 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.249 59 G C -0.106 174.472 174.900 -0.537 0.000 0.981 59 G CA 0.428 45.075 45.100 -0.755 0.000 0.665 59 G HN 0.989 nan 8.290 nan 0.000 0.528 60 E N -1.001 119.191 120.200 -0.014 0.000 2.256 60 E HA 0.704 5.053 4.350 -0.002 0.000 0.267 60 E C -0.772 176.021 176.600 0.323 0.000 0.892 60 E CA -0.841 55.658 56.400 0.165 0.000 0.775 60 E CB 3.139 32.885 29.700 0.078 0.000 1.207 60 E HN 0.364 nan 8.360 nan 0.000 0.420 61 V N 2.762 122.769 119.914 0.154 0.000 2.962 61 V HA 0.508 4.627 4.120 -0.002 0.000 0.313 61 V C -1.798 174.090 176.094 -0.343 0.000 1.099 61 V CA -0.883 61.328 62.300 -0.148 0.000 0.971 61 V CB 2.041 33.625 31.823 -0.397 0.000 1.028 61 V HN 0.509 nan 8.190 nan 0.000 0.430 62 L N 6.003 126.955 121.223 -0.451 0.000 2.305 62 L HA 0.662 5.001 4.340 -0.002 0.000 0.284 62 L C -1.582 174.981 176.870 -0.511 0.000 1.013 62 L CA -0.009 54.468 54.840 -0.605 0.000 0.819 62 L CB 1.291 42.934 42.059 -0.694 0.000 1.227 62 L HN 0.634 nan 8.230 nan 0.000 0.417 63 Y N 5.139 125.241 120.300 -0.330 0.000 2.342 63 Y HA 0.564 5.113 4.550 -0.002 0.000 0.334 63 Y C -0.284 175.264 175.900 -0.586 0.000 1.067 63 Y CA -0.891 56.917 58.100 -0.487 0.000 1.128 63 Y CB 1.499 39.580 38.460 -0.632 0.000 1.200 63 Y HN 0.426 nan 8.280 nan 0.000 0.464 64 L N 4.728 125.717 121.223 -0.390 0.000 2.287 64 L HA 0.489 4.828 4.340 -0.002 0.000 0.287 64 L C -1.093 175.507 176.870 -0.450 0.000 1.022 64 L CA -0.454 54.202 54.840 -0.308 0.000 0.814 64 L CB 0.533 42.505 42.059 -0.145 0.000 1.217 64 L HN 0.429 nan 8.230 nan 0.000 0.420 65 F N 0.271 120.241 119.950 0.033 0.000 2.507 65 F HA 0.359 4.885 4.527 -0.003 0.000 0.327 65 F C 0.682 176.484 175.800 0.004 0.000 1.068 65 F CA -0.874 57.131 58.000 0.008 0.000 0.965 65 F CB 0.963 39.967 39.000 0.007 0.000 1.192 65 F HN 0.377 nan 8.300 nan 0.000 0.476 66 D N 1.191 121.712 120.400 0.202 0.000 2.400 66 D HA 0.079 4.717 4.640 -0.002 0.000 0.238 66 D C 0.036 176.393 176.300 0.096 0.000 1.157 66 D CA 0.098 54.161 54.000 0.106 0.000 0.889 66 D CB 0.656 41.501 40.800 0.075 0.000 1.199 66 D HN 0.381 nan 8.370 nan 0.000 0.436 67 R N 1.040 121.574 120.500 0.057 0.000 2.441 67 R HA 0.066 4.405 4.340 -0.002 0.000 0.284 67 R C 1.404 177.718 176.300 0.023 0.000 1.070 67 R CA -0.301 55.822 56.100 0.038 0.000 1.047 67 R CB 0.895 31.210 30.300 0.025 0.000 1.016 67 R HN 0.384 nan 8.270 nan 0.000 0.477 68 S N 1.505 117.211 115.700 0.011 0.000 2.380 68 S HA -0.197 4.271 4.470 -0.002 0.000 0.229 68 S C 1.777 176.379 174.600 0.002 0.000 1.043 68 S CA 2.209 60.410 58.200 0.001 0.000 1.038 68 S CB -0.067 63.129 63.200 -0.008 0.000 0.872 68 S HN 0.775 nan 8.310 nan 0.000 0.456 69 S N 0.798 116.500 115.700 0.004 0.000 2.522 69 S HA 0.076 4.545 4.470 -0.002 0.000 0.227 69 S C 1.622 176.225 174.600 0.005 0.000 0.986 69 S CA 0.474 58.675 58.200 0.002 0.000 0.929 69 S CB -0.553 62.648 63.200 0.001 0.000 0.769 69 S HN 0.509 nan 8.310 nan 0.000 0.529 70 N N 3.458 122.163 118.700 0.008 0.000 2.018 70 N HA -0.012 4.727 4.740 -0.002 0.000 0.196 70 N C -1.028 174.486 175.510 0.007 0.000 1.043 70 N CA 1.730 54.786 53.050 0.009 0.000 0.856 70 N CB -1.677 36.818 38.487 0.014 0.000 1.042 70 N HN 0.373 nan 8.380 nan 0.000 0.423 71 P HA -0.077 nan 4.420 nan 0.000 0.214 71 P C 1.292 178.593 177.300 0.003 0.000 1.162 71 P CA 1.672 64.775 63.100 0.005 0.000 0.874 71 P CB -0.072 31.630 31.700 0.004 0.000 0.784 72 R N -0.611 119.890 120.500 0.001 0.000 2.193 72 R HA 0.100 4.439 4.340 -0.002 0.000 0.213 72 R C 1.687 177.988 176.300 0.001 0.000 1.055 72 R CA 0.981 57.081 56.100 0.000 0.000 0.995 72 R CB -0.467 29.832 30.300 -0.001 0.000 0.893 72 R HN 0.055 nan 8.270 nan 0.000 0.459 73 K N 0.974 121.375 120.400 0.001 0.000 2.214 73 K HA 0.107 4.426 4.320 -0.002 0.000 0.201 73 K C 1.446 178.048 176.600 0.002 0.000 1.049 73 K CA 0.832 57.119 56.287 0.001 0.000 0.978 73 K CB 0.332 32.832 32.500 0.001 0.000 0.842 73 K HN 0.192 nan 8.250 nan 0.000 0.474 74 K N -0.380 120.022 120.400 0.003 0.000 2.360 74 K HA 0.111 4.430 4.320 -0.002 0.000 0.196 74 K C 0.625 177.228 176.600 0.005 0.000 1.049 74 K CA 0.545 56.834 56.287 0.004 0.000 1.049 74 K CB 0.909 33.412 32.500 0.005 0.000 0.881 74 K HN 0.282 nan 8.250 nan 0.000 0.542 75 G N 2.087 110.889 108.800 0.004 0.000 2.147 75 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.244 75 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.244 75 G C -0.116 174.787 174.900 0.005 0.000 1.005 75 G CA 0.119 45.221 45.100 0.004 0.000 0.713 75 G HN 0.124 nan 8.290 nan 0.000 0.515 76 L N -0.286 120.941 121.223 0.007 0.000 2.334 76 L HA 0.865 5.204 4.340 -0.002 0.000 0.273 76 L C 0.501 177.377 176.870 0.009 0.000 1.013 76 L CA -1.425 53.419 54.840 0.008 0.000 0.816 76 L CB 2.111 44.176 42.059 0.009 0.000 1.278 76 L HN 0.296 nan 8.230 nan 0.000 0.431 77 V N 0.219 120.139 119.914 0.009 0.000 3.007 77 V HA 0.503 4.621 4.120 -0.002 0.000 0.311 77 V C -0.766 175.335 176.094 0.012 0.000 1.120 77 V CA -1.041 61.266 62.300 0.012 0.000 0.980 77 V CB 2.155 33.983 31.823 0.009 0.000 1.033 77 V HN 0.568 nan 8.190 nan 0.000 0.429 78 L N 3.253 124.486 121.223 0.016 0.000 2.407 78 L HA 0.411 4.749 4.340 -0.002 0.000 0.282 78 L C 0.862 177.736 176.870 0.006 0.000 1.110 78 L CA 0.292 55.139 54.840 0.013 0.000 0.863 78 L CB 0.483 42.554 42.059 0.020 0.000 1.207 78 L HN 0.814 nan 8.230 nan 0.000 0.454 79 I N 3.901 124.471 120.570 -0.000 0.000 2.546 79 I HA -0.130 4.038 4.170 -0.002 0.000 0.255 79 I C 1.692 177.804 176.117 -0.010 0.000 1.163 79 I CA 1.385 62.683 61.300 -0.004 0.000 1.457 79 I CB -0.354 37.643 38.000 -0.006 0.000 1.092 79 I HN 0.929 nan 8.210 nan 0.000 0.434 80 N N -1.716 116.975 118.700 -0.015 0.000 2.322 80 N HA 0.040 4.779 4.740 -0.002 0.000 0.194 80 N C 0.917 176.414 175.510 -0.022 0.000 1.126 80 N CA 0.673 53.709 53.050 -0.023 0.000 0.845 80 N CB 0.335 38.802 38.487 -0.034 0.000 0.976 80 N HN 0.087 nan 8.380 nan 0.000 0.475 81 S N -1.613 114.082 115.700 -0.008 0.000 1.539 81 S HA -0.182 4.287 4.470 -0.002 0.000 0.239 81 S C -0.039 174.569 174.600 0.013 0.000 0.755 81 S CA 1.403 59.608 58.200 0.008 0.000 1.322 81 S CB -0.874 62.328 63.200 0.004 0.000 1.628 81 S HN 0.281 nan 8.310 nan 0.000 0.515 82 V N 1.402 121.291 119.914 -0.041 0.000 2.668 82 V HA 0.684 4.803 4.120 -0.002 0.000 0.304 82 V C 0.285 176.301 176.094 -0.131 0.000 1.071 82 V CA -0.205 62.017 62.300 -0.130 0.000 0.894 82 V CB 1.584 33.297 31.823 -0.183 0.000 1.008 82 V HN 0.648 nan 8.190 nan 0.000 0.425 83 G N 2.858 111.563 108.800 -0.157 0.000 2.353 83 G HA2 0.520 4.479 3.960 -0.002 0.000 0.284 83 G HA3 0.520 4.479 3.960 -0.002 0.000 0.284 83 G C -0.663 174.181 174.900 -0.094 0.000 1.172 83 G CA -0.275 44.755 45.100 -0.117 0.000 0.854 83 G HN 0.583 nan 8.290 nan 0.000 0.485 84 V N 4.862 124.729 119.914 -0.078 0.000 2.293 84 V HA 0.224 4.342 4.120 -0.002 0.000 0.275 84 V C -0.345 175.652 176.094 -0.162 0.000 1.021 84 V CA -0.821 61.449 62.300 -0.050 0.000 0.815 84 V CB 1.007 32.827 31.823 -0.006 0.000 1.025 84 V HN 0.527 nan 8.190 nan 0.000 0.448 85 I N 4.158 124.612 120.570 -0.194 0.000 2.306 85 I HA 0.392 4.561 4.170 -0.002 0.000 0.288 85 I C 0.293 176.324 176.117 -0.142 0.000 1.036 85 I CA -0.397 60.791 61.300 -0.187 0.000 1.221 85 I CB 1.050 38.973 38.000 -0.128 0.000 1.385 85 I HN 0.491 nan 8.210 nan 0.000 0.472 86 D N 4.425 124.769 120.400 -0.094 0.000 2.313 86 D HA 0.169 4.808 4.640 -0.002 0.000 0.247 86 D C 1.350 177.698 176.300 0.082 0.000 1.094 86 D CA -0.145 53.832 54.000 -0.038 0.000 0.925 86 D CB 1.746 42.530 40.800 -0.028 0.000 1.188 86 D HN 0.668 nan 8.370 nan 0.000 0.430 87 G N 0.837 109.693 108.800 0.093 0.000 2.448 87 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.219 87 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.219 87 G C 0.792 175.802 174.900 0.184 0.000 1.127 87 G CA 0.582 45.761 45.100 0.131 0.000 0.766 87 G HN 0.509 nan 8.290 nan 0.000 0.552 88 D N -1.287 119.220 120.400 0.177 0.000 2.328 88 D HA 0.015 4.654 4.640 -0.002 0.000 0.221 88 D C 1.507 177.945 176.300 0.230 0.000 1.072 88 D CA -0.518 53.594 54.000 0.187 0.000 0.850 88 D CB -0.388 40.492 40.800 0.134 0.000 0.922 88 D HN 0.310 nan 8.370 nan 0.000 0.516 89 Y N 0.942 121.311 120.300 0.116 0.000 2.242 89 Y HA -0.018 4.531 4.550 -0.001 0.000 0.291 89 Y C 0.182 176.181 175.900 0.166 0.000 1.137 89 Y CA 0.052 58.221 58.100 0.116 0.000 1.181 89 Y CB -0.562 37.956 38.460 0.097 0.000 0.989 89 Y HN 0.006 nan 8.280 nan 0.000 0.527 90 Y N 3.325 123.675 120.300 0.083 0.000 2.881 90 Y HA -0.063 4.486 4.550 -0.003 0.000 0.335 90 Y C 0.817 176.704 175.900 -0.022 0.000 1.263 90 Y CA 0.413 58.532 58.100 0.031 0.000 1.572 90 Y CB -0.377 38.149 38.460 0.111 0.000 1.237 90 Y HN 0.388 nan 8.280 nan 0.000 0.568 91 N N 1.880 120.302 118.700 -0.463 0.000 2.741 91 N HA -0.329 4.409 4.740 -0.002 0.000 0.251 91 N C -0.629 174.749 175.510 -0.219 0.000 1.112 91 N CA 1.184 53.974 53.050 -0.433 0.000 0.750 91 N CB -1.611 36.511 38.487 -0.608 0.000 1.119 91 N HN 0.891 nan 8.380 nan 0.000 0.561 92 N N -0.014 118.573 118.700 -0.189 0.000 2.416 92 N HA 0.057 4.796 4.740 -0.002 0.000 0.246 92 N C -1.856 173.595 175.510 -0.098 0.000 1.260 92 N CA -0.706 52.274 53.050 -0.116 0.000 0.897 92 N CB 1.068 39.491 38.487 -0.107 0.000 1.110 92 N HN -0.076 nan 8.380 nan 0.000 0.439 93 P HA -0.001 nan 4.420 nan 0.000 0.233 93 P C 0.410 177.694 177.300 -0.027 0.000 1.167 93 P CA 0.775 63.851 63.100 -0.041 0.000 0.770 93 P CB 0.189 31.875 31.700 -0.023 0.000 0.837 94 N N 0.558 119.246 118.700 -0.021 0.000 2.220 94 N HA -0.056 4.683 4.740 -0.002 0.000 0.182 94 N C 0.990 176.509 175.510 0.016 0.000 1.023 94 N CA 1.318 54.370 53.050 0.003 0.000 0.856 94 N CB -0.501 37.999 38.487 0.023 0.000 0.997 94 N HN 0.299 nan 8.380 nan 0.000 0.429 95 N N -0.818 117.882 118.700 -0.001 0.000 2.217 95 N HA 0.058 4.797 4.740 -0.002 0.000 0.239 95 N C -0.253 175.262 175.510 0.007 0.000 1.330 95 N CA 0.054 53.140 53.050 0.059 0.000 0.838 95 N CB 0.146 38.740 38.487 0.177 0.000 1.287 95 N HN 0.132 nan 8.380 nan 0.000 0.498 96 E N -0.529 119.614 120.200 -0.094 0.000 3.801 96 E HA -0.196 4.153 4.350 -0.002 0.000 0.319 96 E C 0.526 176.997 176.600 -0.214 0.000 0.784 96 E CA 0.881 57.195 56.400 -0.143 0.000 1.183 96 E CB -1.486 28.163 29.700 -0.085 0.000 1.601 96 E HN 0.760 nan 8.360 nan 0.000 0.441 97 G N 0.401 108.968 108.800 -0.387 0.000 2.137 97 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.237 97 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.237 97 G C -0.134 174.704 174.900 -0.103 0.000 1.002 97 G CA 0.514 45.206 45.100 -0.679 0.000 0.702 97 G HN 0.702 nan 8.290 nan 0.000 0.515 98 H N -0.034 119.007 119.070 -0.048 0.000 3.107 98 H HA 0.304 4.859 4.556 -0.001 0.000 0.301 98 H C 0.690 176.168 175.328 0.249 0.000 0.981 98 H CA -0.329 55.769 56.048 0.083 0.000 1.443 98 H CB 0.215 30.026 29.762 0.082 0.000 1.479 98 H HN 0.297 nan 8.280 nan 0.000 0.564 99 I N 6.697 127.445 120.570 0.296 0.000 2.371 99 I HA 0.025 4.194 4.170 -0.002 0.000 0.290 99 I C -0.492 175.496 176.117 -0.215 0.000 1.028 99 I CA 0.090 61.494 61.300 0.173 0.000 1.345 99 I CB 0.318 38.424 38.000 0.177 0.000 1.407 99 I HN 0.409 nan 8.210 nan 0.000 0.501 100 F N 4.423 124.320 119.950 -0.089 0.000 2.492 100 F HA 0.654 5.181 4.527 -0.001 0.000 0.327 100 F C 0.406 176.159 175.800 -0.077 0.000 1.079 100 F CA -0.704 57.215 58.000 -0.136 0.000 0.967 100 F CB 1.682 40.595 39.000 -0.145 0.000 1.169 100 F HN 0.370 nan 8.300 nan 0.000 0.472 101 A N 3.037 125.920 122.820 0.106 0.000 2.271 101 A HA 0.480 4.799 4.320 -0.002 0.000 0.317 101 A C -0.329 177.293 177.584 0.063 0.000 1.245 101 A CA -0.517 51.552 52.037 0.054 0.000 0.857 101 A CB 0.732 19.743 19.000 0.017 0.000 1.175 101 A HN 0.816 nan 8.150 nan 0.000 0.512 108 D N -0.459 119.942 120.400 0.002 0.000 2.368 108 D HA 0.211 4.850 4.640 -0.002 0.000 0.218 108 D C 0.110 176.412 176.300 0.003 0.000 1.112 108 D CA -0.030 53.971 54.000 0.002 0.000 0.834 108 D CB 0.223 41.024 40.800 0.002 0.000 0.953 108 D HN 0.537 nan 8.370 nan 0.000 0.505 109 Q N -0.027 119.775 119.800 0.004 0.000 2.394 109 Q HA 0.325 4.664 4.340 -0.002 0.000 0.273 109 Q C -0.455 175.548 176.000 0.005 0.000 1.089 109 Q CA -0.570 55.235 55.803 0.004 0.000 0.812 109 Q CB 1.939 30.680 28.738 0.004 0.000 1.353 109 Q HN -0.037 nan 8.270 nan 0.000 0.438 110 T N 1.193 115.751 114.554 0.006 0.000 2.908 110 T HA 0.141 4.490 4.350 -0.002 0.000 0.301 110 T C 0.134 174.839 174.700 0.008 0.000 1.019 110 T CA 0.094 62.198 62.100 0.008 0.000 1.152 110 T CB 0.167 69.040 68.868 0.009 0.000 0.966 110 T HN 0.212 nan 8.240 nan 0.000 0.540 111 V N 4.668 124.587 119.914 0.009 0.000 2.435 111 V HA 0.399 4.517 4.120 -0.002 0.000 0.290 111 V C 0.077 176.178 176.094 0.012 0.000 1.030 111 V CA -0.725 61.581 62.300 0.010 0.000 0.881 111 V CB 1.897 33.726 31.823 0.009 0.000 0.983 111 V HN 0.658 nan 8.190 nan 0.000 0.445 112 V N 6.304 126.225 119.914 0.012 0.000 2.417 112 V HA 0.444 4.563 4.120 -0.002 0.000 0.291 112 V C -0.163 175.939 176.094 0.013 0.000 1.024 112 V CA -0.503 61.805 62.300 0.014 0.000 0.861 112 V CB 1.611 33.443 31.823 0.014 0.000 0.985 112 V HN 0.620 nan 8.190 nan 0.000 0.436 113 L N 5.035 126.266 121.223 0.015 0.000 2.264 113 L HA 0.485 4.823 4.340 -0.002 0.000 0.289 113 L C 0.331 177.208 176.870 0.011 0.000 1.044 113 L CA -0.455 54.392 54.840 0.011 0.000 0.807 113 L CB 1.064 43.129 42.059 0.010 0.000 1.192 113 L HN 0.570 nan 8.230 nan 0.000 0.425 114 E N 2.335 122.539 120.200 0.007 0.000 2.343 114 E HA 0.319 4.668 4.350 -0.002 0.000 0.269 114 E C -0.014 176.588 176.600 0.003 0.000 1.047 114 E CA -0.466 55.939 56.400 0.008 0.000 0.874 114 E CB 1.430 31.134 29.700 0.007 0.000 1.033 114 E HN 0.607 nan 8.360 nan 0.000 0.409 115 A N 1.008 123.833 122.820 0.007 0.000 2.567 115 A HA 0.337 4.655 4.320 -0.002 0.000 0.240 115 A C 1.320 178.898 177.584 -0.011 0.000 1.053 115 A CA 1.023 53.059 52.037 -0.002 0.000 0.755 115 A CB -0.507 18.503 19.000 0.016 0.000 0.978 115 A HN 0.812 nan 8.150 nan 0.000 0.507 116 G N 1.421 110.204 108.800 -0.028 0.000 2.241 116 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.244 116 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.244 116 G C 0.131 175.015 174.900 -0.026 0.000 0.998 116 G CA 0.388 45.471 45.100 -0.028 0.000 0.621 116 G HN 0.897 nan 8.290 nan 0.000 0.519 117 E N 1.274 121.461 120.200 -0.022 0.000 2.384 117 E HA 0.321 4.669 4.350 -0.002 0.000 0.266 117 E C 0.684 177.269 176.600 -0.025 0.000 1.012 117 E CA -0.260 56.130 56.400 -0.018 0.000 0.901 117 E CB 0.462 30.156 29.700 -0.010 0.000 0.967 117 E HN 0.371 nan 8.360 nan 0.000 0.435 118 R N 1.728 122.215 120.500 -0.021 0.000 2.491 118 R HA 0.070 4.409 4.340 -0.002 0.000 0.283 118 R C 0.485 176.776 176.300 -0.016 0.000 1.072 118 R CA -0.157 55.930 56.100 -0.023 0.000 1.048 118 R CB 1.004 31.294 30.300 -0.016 0.000 0.983 118 R HN 0.362 nan 8.270 nan 0.000 0.450 119 V N 3.323 123.226 119.914 -0.019 0.000 3.159 119 V HA 0.119 4.238 4.120 -0.002 0.000 0.234 119 V C -0.151 175.945 176.094 0.003 0.000 1.313 119 V CA 0.622 62.917 62.300 -0.009 0.000 1.271 119 V CB 1.392 33.206 31.823 -0.016 0.000 1.053 119 V HN 0.531 nan 8.190 nan 0.000 0.476 120 V N 0.081 119.995 119.914 0.001 0.000 3.181 120 V HA 0.672 4.790 4.120 -0.002 0.000 0.308 120 V C -1.346 174.771 176.094 0.039 0.000 1.214 120 V CA -0.675 61.640 62.300 0.025 0.000 1.053 120 V CB 1.663 33.494 31.823 0.013 0.000 1.069 120 V HN 0.585 nan 8.190 nan 0.000 0.441 121 Q N 1.148 121.003 119.800 0.093 0.000 2.337 121 Q HA 0.789 5.128 4.340 -0.002 0.000 0.266 121 Q C -0.287 175.810 176.000 0.163 0.000 1.023 121 Q CA -0.511 55.369 55.803 0.129 0.000 0.829 121 Q CB 2.205 31.034 28.738 0.151 0.000 1.306 121 Q HN 1.249 nan 8.270 nan 0.000 0.449 122 G N 1.401 110.309 108.800 0.179 0.000 2.372 122 G HA2 0.536 4.495 3.960 -0.002 0.000 0.323 122 G HA3 0.536 4.495 3.960 -0.002 0.000 0.323 122 G C -0.996 174.045 174.900 0.235 0.000 1.152 122 G CA -0.563 44.623 45.100 0.142 0.000 0.906 122 G HN 0.444 nan 8.290 nan 0.000 0.460 123 V N 2.524 122.522 119.914 0.140 0.000 2.487 123 V HA 0.502 4.621 4.120 -0.002 0.000 0.298 123 V C -0.538 175.571 176.094 0.026 0.000 1.028 123 V CA -0.685 61.764 62.300 0.248 0.000 0.860 123 V CB 1.160 33.241 31.823 0.430 0.000 0.991 123 V HN 0.635 nan 8.190 nan 0.000 0.427 127 F N -0.145 119.817 119.950 0.020 0.000 2.640 127 F HA 0.857 5.383 4.527 -0.001 0.000 0.324 127 F C -1.587 174.230 175.800 0.028 0.000 1.077 127 F CA -1.158 56.862 58.000 0.033 0.000 0.965 127 F CB 1.234 40.249 39.000 0.025 0.000 1.351 127 F HN 0.158 nan 8.300 nan 0.000 0.487 128 L N 2.033 123.386 121.223 0.216 0.000 2.323 128 L HA 0.617 4.956 4.340 -0.002 0.000 0.265 128 L C -0.878 176.102 176.870 0.183 0.000 1.012 128 L CA -1.031 53.856 54.840 0.078 0.000 0.820 128 L CB 2.189 44.293 42.059 0.075 0.000 1.334 128 L HN 0.621 nan 8.230 nan 0.000 0.427 129 L N 2.279 123.557 121.223 0.091 0.000 2.334 129 L HA 0.553 4.892 4.340 -0.002 0.000 0.272 129 L C 0.111 177.028 176.870 0.079 0.000 1.020 129 L CA -0.844 54.066 54.840 0.116 0.000 0.812 129 L CB 1.930 44.035 42.059 0.076 0.000 1.264 129 L HN 0.523 nan 8.230 nan 0.000 0.439 130 I N -2.231 118.385 120.570 0.077 0.000 2.945 130 I HA 0.211 4.380 4.170 -0.002 0.000 0.292 130 I C -0.263 175.878 176.117 0.040 0.000 1.093 130 I CA -0.671 60.660 61.300 0.053 0.000 1.336 130 I CB 0.403 38.431 38.000 0.048 0.000 1.435 130 I HN 0.424 nan 8.210 nan 0.000 0.593 131 D N 3.357 123.776 120.400 0.031 0.000 2.493 131 D HA 0.364 5.003 4.640 -0.002 0.000 0.240 131 D C 0.669 176.983 176.300 0.024 0.000 1.142 131 D CA 1.607 55.621 54.000 0.024 0.000 0.872 131 D CB 0.537 41.349 40.800 0.020 0.000 1.173 131 D HN 1.087 nan 8.370 nan 0.000 0.467 132 G N 0.000 108.813 108.800 0.021 0.000 5.446 132 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 132 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 132 G CA 0.000 45.112 45.100 0.020 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925