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 1rlb_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAIN VAVHVFRKAA DDTWEPFASG KTSESGELHG DATA SEQUENCE LTTEEQFVEG IYKVEIDTKS YWKALGISPF HEHAEVVFTA NDSGPRRYTI DATA SEQUENCE AALLSPYSYS TTAVVTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.590 174.600 -0.017 0.000 1.055 8 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 8 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 9 K N 1.233 121.626 120.400 -0.013 0.000 2.737 9 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 9 K C -1.191 175.404 176.600 -0.008 0.000 1.280 9 K CA 0.093 56.383 56.287 0.004 0.000 1.219 9 K CB -0.318 32.187 32.500 0.010 0.000 1.587 9 K HN 0.580 nan 8.250 nan 0.000 0.279 10 C N 2.387 121.681 119.300 -0.011 0.000 2.478 10 C HA 0.335 4.795 4.460 -0.000 0.000 0.334 10 C C -1.419 173.604 174.990 0.055 0.000 1.106 10 C CA -1.981 57.022 59.018 -0.026 0.000 1.363 10 C CB 1.192 28.839 27.740 -0.155 0.000 1.941 10 C HN 0.564 nan 8.230 nan 0.000 0.436 11 P HA -0.125 nan 4.420 nan 0.000 0.208 11 P C 0.154 177.630 177.300 0.293 0.000 1.180 11 P CA 1.260 64.521 63.100 0.269 0.000 0.935 11 P CB 0.170 32.024 31.700 0.257 0.000 0.785 12 L N -1.903 119.328 121.223 0.014 0.000 2.303 12 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 12 L C -0.664 176.197 176.870 -0.014 0.000 1.011 12 L CA -0.782 54.056 54.840 -0.003 0.000 0.818 12 L CB 1.846 43.669 42.059 -0.394 0.000 1.326 12 L HN -0.047 nan 8.230 nan 0.000 0.435 13 M N 3.060 122.666 119.600 0.010 0.000 2.366 13 M HA 0.363 4.843 4.480 -0.000 0.000 0.287 13 M C -2.308 174.014 176.300 0.037 0.000 1.083 13 M CA -0.269 55.043 55.300 0.020 0.000 0.934 13 M CB 1.418 33.995 32.600 -0.037 0.000 1.852 13 M HN 0.391 nan 8.290 nan 0.000 0.502 14 V N 4.243 124.193 119.914 0.060 0.000 2.581 14 V HA 0.675 4.795 4.120 -0.000 0.000 0.303 14 V C -0.455 175.662 176.094 0.038 0.000 1.041 14 V CA -0.641 61.677 62.300 0.030 0.000 0.907 14 V CB 2.235 34.065 31.823 0.011 0.000 0.994 14 V HN 0.849 nan 8.190 nan 0.000 0.442 15 K N 2.591 122.996 120.400 0.009 0.000 2.426 15 K HA 0.868 5.188 4.320 -0.000 0.000 0.251 15 K C -1.972 174.607 176.600 -0.035 0.000 0.941 15 K CA -0.484 55.800 56.287 -0.006 0.000 0.808 15 K CB 2.410 34.916 32.500 0.010 0.000 1.265 15 K HN 0.444 nan 8.250 nan 0.000 0.432 16 V N 4.144 124.022 119.914 -0.060 0.000 2.888 16 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 16 V C -1.231 174.801 176.094 -0.103 0.000 1.114 16 V CA -0.865 61.374 62.300 -0.102 0.000 0.940 16 V CB 1.795 33.521 31.823 -0.162 0.000 1.021 16 V HN 0.677 nan 8.190 nan 0.000 0.426 17 L N 2.508 123.673 121.223 -0.097 0.000 2.445 17 L HA 0.568 4.908 4.340 -0.000 0.000 0.262 17 L C -1.074 175.770 176.870 -0.043 0.000 0.974 17 L CA -0.482 54.323 54.840 -0.057 0.000 0.822 17 L CB 2.444 44.497 42.059 -0.010 0.000 1.339 17 L HN 0.541 nan 8.230 nan 0.000 0.409 18 D N 1.631 122.031 120.400 -0.000 0.000 2.411 18 D HA 0.329 4.969 4.640 -0.000 0.000 0.225 18 D C 0.760 177.151 176.300 0.150 0.000 1.156 18 D CA 0.024 54.089 54.000 0.108 0.000 0.874 18 D CB 2.026 42.939 40.800 0.188 0.000 1.034 18 D HN 0.653 nan 8.370 nan 0.000 0.502 19 A N 3.455 126.376 122.820 0.169 0.000 1.972 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 19 A C 2.162 179.839 177.584 0.156 0.000 1.169 19 A CA 1.006 53.126 52.037 0.138 0.000 0.635 19 A CB -0.133 18.943 19.000 0.128 0.000 0.810 19 A HN 0.497 nan 8.150 nan 0.000 0.446 20 V N -0.328 119.726 119.914 0.233 0.000 2.323 20 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 20 V C 2.263 178.455 176.094 0.162 0.000 1.041 20 V CA 1.963 64.376 62.300 0.187 0.000 1.025 20 V CB -0.610 31.349 31.823 0.226 0.000 0.656 20 V HN 0.517 nan 8.190 nan 0.000 0.451 21 R N 0.081 120.700 120.500 0.199 0.000 2.356 21 R HA 0.241 4.581 4.340 -0.000 0.000 0.234 21 R C 1.344 177.707 176.300 0.105 0.000 0.929 21 R CA 0.545 56.731 56.100 0.144 0.000 1.084 21 R CB -0.003 30.393 30.300 0.161 0.000 1.105 21 R HN 0.552 nan 8.270 nan 0.000 0.515 22 G N 1.833 110.692 108.800 0.098 0.000 2.421 22 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.300 22 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.300 22 G C -0.187 174.748 174.900 0.058 0.000 0.974 22 G CA 1.066 46.208 45.100 0.070 0.000 1.062 22 G HN 0.394 nan 8.290 nan 0.000 0.514 23 S N -0.415 115.325 115.700 0.066 0.000 2.596 23 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 23 S C -2.796 171.830 174.600 0.044 0.000 1.155 23 S CA -0.786 57.445 58.200 0.051 0.000 0.827 23 S CB 2.140 65.374 63.200 0.058 0.000 1.130 23 S HN 0.121 nan 8.310 nan 0.000 0.467 24 P HA 0.122 nan 4.420 nan 0.000 0.266 24 P C -0.887 176.430 177.300 0.029 0.000 1.186 24 P CA 0.069 63.172 63.100 0.005 0.000 0.767 24 P CB 0.108 31.805 31.700 -0.004 0.000 0.820 25 A N 4.805 127.597 122.820 -0.046 0.000 3.004 25 A HA 0.261 4.581 4.320 -0.000 0.000 0.286 25 A C 0.811 178.443 177.584 0.080 0.000 1.632 25 A CA -0.558 51.429 52.037 -0.083 0.000 1.339 25 A CB -1.323 17.290 19.000 -0.646 0.000 1.136 25 A HN 0.434 nan 8.150 nan 0.000 0.577 26 I N 0.740 121.393 120.570 0.137 0.000 2.752 26 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 26 I C 0.893 177.062 176.117 0.087 0.000 1.188 26 I CA 0.273 61.615 61.300 0.071 0.000 1.427 26 I CB 0.057 38.076 38.000 0.031 0.000 1.365 26 I HN 0.804 nan 8.210 nan 0.000 0.585 27 N N 2.081 120.801 118.700 0.034 0.000 2.758 27 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 27 N C -0.881 174.657 175.510 0.048 0.000 1.076 27 N CA -0.266 52.799 53.050 0.024 0.000 0.696 27 N CB -0.451 38.039 38.487 0.005 0.000 0.979 27 N HN 0.286 nan 8.380 nan 0.000 0.550 28 V N 0.734 120.671 119.914 0.039 0.000 2.498 28 V HA 0.511 4.631 4.120 -0.000 0.000 0.279 28 V C 0.877 176.973 176.094 0.003 0.000 1.048 28 V CA -0.346 61.968 62.300 0.024 0.000 0.967 28 V CB 1.592 33.378 31.823 -0.061 0.000 0.988 28 V HN 0.310 nan 8.190 nan 0.000 0.473 29 A N 5.396 128.239 122.820 0.039 0.000 2.807 29 A HA 0.540 4.860 4.320 -0.000 0.000 0.307 29 A C -0.113 177.532 177.584 0.102 0.000 1.532 29 A CA -0.295 51.785 52.037 0.072 0.000 1.215 29 A CB -0.450 18.678 19.000 0.214 0.000 1.127 29 A HN 0.684 nan 8.150 nan 0.000 0.543 30 V N 3.251 123.128 119.914 -0.061 0.000 2.498 30 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 30 V C -0.277 175.673 176.094 -0.241 0.000 1.048 30 V CA -0.195 62.072 62.300 -0.053 0.000 0.967 30 V CB 0.388 32.181 31.823 -0.049 0.000 0.988 30 V HN 0.806 nan 8.190 nan 0.000 0.473 31 H N 2.256 121.309 119.070 -0.029 0.000 2.866 31 H HA 0.506 5.062 4.556 -0.000 0.000 0.287 31 H C -0.393 174.985 175.328 0.083 0.000 1.106 31 H CA -0.515 55.551 56.048 0.029 0.000 1.396 31 H CB 1.298 31.028 29.762 -0.053 0.000 1.469 31 H HN 0.484 nan 8.280 nan 0.000 0.500 32 V N 3.363 123.447 119.914 0.282 0.000 2.649 32 V HA 0.219 4.339 4.120 -0.000 0.000 0.292 32 V C -0.142 176.374 176.094 0.703 0.000 1.055 32 V CA -0.198 62.332 62.300 0.383 0.000 1.023 32 V CB 0.281 32.327 31.823 0.371 0.000 0.992 32 V HN 0.437 nan 8.190 nan 0.000 0.480 33 F N 2.869 122.978 119.950 0.265 0.000 2.565 33 F HA 0.641 5.168 4.527 0.000 0.000 0.313 33 F C 0.128 176.126 175.800 0.329 0.000 1.091 33 F CA -1.268 56.933 58.000 0.336 0.000 0.915 33 F CB 2.007 41.200 39.000 0.321 0.000 1.208 33 F HN 0.325 nan 8.300 nan 0.000 0.453 34 R N 3.388 124.069 120.500 0.302 0.000 2.435 34 R HA 0.230 4.570 4.340 -0.000 0.000 0.308 34 R C -0.606 175.521 176.300 -0.287 0.000 0.975 34 R CA -0.609 55.380 56.100 -0.186 0.000 0.867 34 R CB 1.406 31.453 30.300 -0.422 0.000 1.171 34 R HN 0.780 nan 8.270 nan 0.000 0.470 35 K N 3.252 123.210 120.400 -0.736 0.000 2.447 35 K HA 0.148 4.468 4.320 -0.000 0.000 0.281 35 K C -0.378 175.885 176.600 -0.561 0.000 1.031 35 K CA 0.170 55.781 56.287 -1.126 0.000 1.019 35 K CB 0.852 32.451 32.500 -1.502 0.000 0.918 35 K HN 0.664 nan 8.250 nan 0.000 0.476 36 A N 3.693 126.257 122.820 -0.426 0.000 2.829 36 A HA 0.478 4.798 4.320 -0.000 0.000 0.248 36 A C 1.144 178.596 177.584 -0.220 0.000 1.654 36 A CA 0.442 52.324 52.037 -0.258 0.000 0.860 36 A CB -0.360 18.527 19.000 -0.187 0.000 1.696 36 A HN 0.850 nan 8.150 nan 0.000 0.576 37 A N -0.574 122.156 122.820 -0.151 0.000 2.125 37 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 37 A C 0.667 178.187 177.584 -0.107 0.000 1.156 37 A CA 1.854 53.824 52.037 -0.112 0.000 0.671 37 A CB -0.490 18.461 19.000 -0.081 0.000 0.794 37 A HN 0.773 nan 8.150 nan 0.000 0.459 38 D N -2.669 117.657 120.400 -0.123 0.000 3.007 38 D HA 0.223 4.863 4.640 -0.000 0.000 0.363 38 D C -0.805 175.426 176.300 -0.115 0.000 1.474 38 D CA 0.088 54.032 54.000 -0.094 0.000 0.767 38 D CB -0.936 39.822 40.800 -0.070 0.000 1.227 38 D HN 0.165 nan 8.370 nan 0.000 0.471 39 D N -0.089 120.206 120.400 -0.175 0.000 2.945 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.225 39 D C -0.811 175.352 176.300 -0.228 0.000 1.158 39 D CA 1.277 55.152 54.000 -0.208 0.000 0.805 39 D CB -1.313 39.439 40.800 -0.080 0.000 1.098 39 D HN 0.269 nan 8.370 nan 0.000 0.426 40 T N -0.211 114.185 114.554 -0.262 0.000 2.770 40 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 40 T C -0.176 174.360 174.700 -0.272 0.000 0.988 40 T CA -0.446 61.555 62.100 -0.165 0.000 0.957 40 T CB 0.589 69.397 68.868 -0.101 0.000 0.930 40 T HN 0.127 nan 8.240 nan 0.000 0.443 41 W N 4.191 125.489 121.300 -0.004 0.000 1.836 41 W HA 0.250 4.910 4.660 0.000 0.000 0.449 41 W C 0.899 177.288 176.519 -0.217 0.000 0.787 41 W CA -0.767 56.584 57.345 0.009 0.000 1.729 41 W CB -0.146 29.481 29.460 0.277 0.000 1.802 41 W HN 0.664 nan 8.180 nan 0.000 0.257 42 E N 3.023 123.152 120.200 -0.119 0.000 2.344 42 E HA 0.206 4.556 4.350 -0.000 0.000 0.270 42 E C -2.235 174.201 176.600 -0.274 0.000 1.021 42 E CA -2.162 54.123 56.400 -0.193 0.000 0.887 42 E CB 0.802 30.415 29.700 -0.145 0.000 0.997 42 E HN 0.015 nan 8.360 nan 0.000 0.429 43 P HA -0.103 nan 4.420 nan 0.000 0.255 43 P C -1.204 176.005 177.300 -0.152 0.000 1.173 43 P CA 0.439 63.296 63.100 -0.404 0.000 0.780 43 P CB 0.068 31.576 31.700 -0.320 0.000 0.758 44 F N 4.958 124.856 119.950 -0.087 0.000 2.152 44 F HA 0.447 4.974 4.527 -0.000 0.000 0.274 44 F C 0.716 176.541 175.800 0.042 0.000 1.136 44 F CA 1.093 59.093 58.000 0.001 0.000 1.117 44 F CB -0.011 39.024 39.000 0.058 0.000 1.060 44 F HN 0.276 nan 8.300 nan 0.000 0.509 45 A N -0.707 122.248 122.820 0.224 0.000 2.609 45 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 45 A C -1.195 176.455 177.584 0.109 0.000 1.096 45 A CA -0.331 51.756 52.037 0.083 0.000 0.684 45 A CB 1.240 20.331 19.000 0.151 0.000 1.282 45 A HN 0.198 nan 8.150 nan 0.000 0.412 46 S N -1.452 114.248 115.700 -0.000 0.000 2.537 46 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 46 S C -0.344 174.179 174.600 -0.129 0.000 1.142 46 S CA 0.178 58.302 58.200 -0.126 0.000 0.870 46 S CB 1.926 65.004 63.200 -0.204 0.000 1.112 46 S HN 2.184 nan 8.310 nan 0.000 0.466 47 G N 1.819 110.513 108.800 -0.177 0.000 2.576 47 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 47 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 47 G C -2.236 172.603 174.900 -0.102 0.000 1.442 47 G CA -0.679 44.361 45.100 -0.101 0.000 0.792 47 G HN 0.564 nan 8.290 nan 0.000 0.491 48 K N 0.950 121.315 120.400 -0.058 0.000 2.323 48 K HA 0.519 4.839 4.320 -0.000 0.000 0.259 48 K C 0.074 176.653 176.600 -0.034 0.000 0.947 48 K CA -0.573 55.690 56.287 -0.039 0.000 0.819 48 K CB 1.673 34.158 32.500 -0.025 0.000 1.109 48 K HN 0.702 nan 8.250 nan 0.000 0.429 49 T N 0.055 114.589 114.554 -0.033 0.000 2.902 49 T HA 0.022 4.372 4.350 -0.000 0.000 0.301 49 T C 0.844 175.521 174.700 -0.038 0.000 1.012 49 T CA -0.735 61.341 62.100 -0.041 0.000 1.151 49 T CB 0.605 69.444 68.868 -0.048 0.000 0.946 49 T HN 0.579 nan 8.240 nan 0.000 0.542 50 S N 2.482 118.148 115.700 -0.057 0.000 2.612 50 S HA 0.068 4.538 4.470 -0.000 0.000 0.253 50 S C 1.301 175.873 174.600 -0.047 0.000 1.346 50 S CA -0.665 57.500 58.200 -0.059 0.000 0.976 50 S CB 0.308 63.450 63.200 -0.095 0.000 0.949 50 S HN 0.722 nan 8.310 nan 0.000 0.584 51 E N 0.908 121.083 120.200 -0.042 0.000 2.130 51 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 51 E C 1.972 178.553 176.600 -0.032 0.000 0.998 51 E CA 1.757 58.139 56.400 -0.030 0.000 0.806 51 E CB -0.625 29.059 29.700 -0.026 0.000 0.738 51 E HN 0.808 nan 8.360 nan 0.000 0.459 52 S N -1.286 114.382 115.700 -0.054 0.000 2.614 52 S HA 0.329 4.799 4.470 -0.000 0.000 0.230 52 S C 1.346 175.906 174.600 -0.067 0.000 0.952 52 S CA 0.388 58.553 58.200 -0.059 0.000 0.949 52 S CB 0.407 63.561 63.200 -0.077 0.000 0.786 52 S HN 0.273 nan 8.310 nan 0.000 0.478 53 G N 0.819 109.582 108.800 -0.060 0.000 2.168 53 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 53 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 53 G C -0.336 174.518 174.900 -0.076 0.000 0.997 53 G CA 0.263 45.327 45.100 -0.059 0.000 0.708 53 G HN 0.627 nan 8.290 nan 0.000 0.520 54 E N -0.500 119.626 120.200 -0.123 0.000 2.176 54 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 54 E C 0.066 176.585 176.600 -0.136 0.000 0.893 54 E CA -0.779 55.523 56.400 -0.163 0.000 0.761 54 E CB 2.004 31.460 29.700 -0.407 0.000 1.133 54 E HN 0.242 nan 8.360 nan 0.000 0.409 55 L N 3.523 124.741 121.223 -0.009 0.000 2.371 55 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 55 L C -0.951 176.039 176.870 0.199 0.000 1.124 55 L CA -0.258 54.606 54.840 0.040 0.000 0.816 55 L CB 0.346 42.425 42.059 0.034 0.000 1.129 55 L HN 0.611 nan 8.230 nan 0.000 0.448 56 H N 2.700 121.766 119.070 -0.007 0.000 3.224 56 H HA 0.471 5.027 4.556 0.000 0.000 0.331 56 H C -0.317 175.014 175.328 0.005 0.000 1.002 56 H CA -0.446 55.602 56.048 0.001 0.000 1.473 56 H CB 1.707 31.471 29.762 0.003 0.000 1.830 56 H HN 0.692 nan 8.280 nan 0.000 0.485 57 G N 2.901 111.743 108.800 0.071 0.000 3.035 57 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.674 57 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.674 57 G C -0.258 174.668 174.900 0.042 0.000 1.159 57 G CA -0.242 44.884 45.100 0.044 0.000 1.098 57 G HN 0.640 nan 8.290 nan 0.000 0.473 58 L N 0.854 122.100 121.223 0.039 0.000 3.515 58 L HA 0.495 4.835 4.340 -0.000 0.000 0.322 58 L C 0.750 177.689 176.870 0.116 0.000 1.225 58 L CA 0.774 55.652 54.840 0.063 0.000 1.104 58 L CB 1.338 43.437 42.059 0.067 0.000 1.506 58 L HN 0.854 nan 8.230 nan 0.000 0.624 59 T N -1.196 113.410 114.554 0.087 0.000 2.676 59 T HA 0.324 4.674 4.350 -0.000 0.000 0.308 59 T C -1.275 173.489 174.700 0.107 0.000 1.740 59 T CA 0.145 62.331 62.100 0.142 0.000 0.982 59 T CB 1.336 70.361 68.868 0.261 0.000 1.724 59 T HN 0.052 nan 8.240 nan 0.000 0.497 60 T N -0.270 114.372 114.554 0.146 0.000 2.942 60 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 60 T C 1.020 175.842 174.700 0.204 0.000 1.044 60 T CA -0.664 61.517 62.100 0.134 0.000 1.023 60 T CB 1.754 70.681 68.868 0.099 0.000 1.123 60 T HN 0.670 nan 8.240 nan 0.000 0.512 61 E N 0.265 120.569 120.200 0.173 0.000 2.085 61 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 61 E C 1.649 178.345 176.600 0.161 0.000 0.994 61 E CA 1.230 57.738 56.400 0.179 0.000 0.801 61 E CB -0.063 29.707 29.700 0.116 0.000 0.743 61 E HN 0.746 nan 8.360 nan 0.000 0.453 62 E N 0.927 121.204 120.200 0.127 0.000 2.268 62 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 62 E C 1.560 178.255 176.600 0.157 0.000 0.995 62 E CA 0.928 57.395 56.400 0.113 0.000 0.836 62 E CB 0.126 29.872 29.700 0.078 0.000 0.763 62 E HN 0.124 nan 8.360 nan 0.000 0.491 63 Q N -1.170 118.753 119.800 0.206 0.000 2.425 63 Q HA 0.130 4.470 4.340 -0.000 0.000 0.204 63 Q C -0.636 175.673 176.000 0.514 0.000 0.933 63 Q CA 0.002 55.975 55.803 0.283 0.000 0.939 63 Q CB 0.282 29.155 28.738 0.225 0.000 1.044 63 Q HN 0.104 nan 8.270 nan 0.000 0.513 64 F N 1.805 121.903 119.950 0.245 0.000 2.334 64 F HA 0.364 4.891 4.527 -0.000 0.000 0.367 64 F C -0.352 175.529 175.800 0.135 0.000 1.115 64 F CA -2.315 55.795 58.000 0.183 0.000 1.116 64 F CB 0.223 39.235 39.000 0.020 0.000 1.230 64 F HN -0.239 nan 8.300 nan 0.000 0.484 65 V N 2.769 122.942 119.914 0.431 0.000 2.630 65 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 65 V C 0.064 176.242 176.094 0.140 0.000 1.046 65 V CA -1.010 61.413 62.300 0.205 0.000 0.934 65 V CB 1.498 33.435 31.823 0.190 0.000 1.003 65 V HN 0.624 nan 8.190 nan 0.000 0.451 66 E N 3.025 123.236 120.200 0.017 0.000 2.672 66 E HA 0.379 4.729 4.350 -0.000 0.000 0.234 66 E C 0.432 177.051 176.600 0.032 0.000 1.162 66 E CA 0.874 57.265 56.400 -0.015 0.000 0.952 66 E CB -0.173 29.514 29.700 -0.022 0.000 0.987 66 E HN 1.065 nan 8.360 nan 0.000 0.507 67 G N 2.280 111.133 108.800 0.089 0.000 2.649 67 G HA2 0.429 4.389 3.960 -0.000 0.000 0.290 67 G HA3 0.429 4.389 3.960 -0.000 0.000 0.290 67 G C -0.827 174.099 174.900 0.043 0.000 1.426 67 G CA -0.998 44.116 45.100 0.023 0.000 0.794 67 G HN 0.340 nan 8.290 nan 0.000 0.483 68 I N 1.727 122.264 120.570 -0.055 0.000 2.329 68 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 68 I C -0.477 175.677 176.117 0.062 0.000 1.109 68 I CA -0.249 61.054 61.300 0.006 0.000 1.297 68 I CB -0.048 37.971 38.000 0.032 0.000 1.433 68 I HN 0.273 nan 8.210 nan 0.000 0.509 69 Y N 5.823 125.960 120.300 -0.272 0.000 2.374 69 Y HA 0.419 4.969 4.550 -0.000 0.000 0.322 69 Y C 0.384 176.321 175.900 0.062 0.000 1.275 69 Y CA -0.553 57.431 58.100 -0.193 0.000 1.307 69 Y CB 1.035 39.066 38.460 -0.714 0.000 1.282 69 Y HN 0.407 nan 8.280 nan 0.000 0.509 70 K N 0.543 121.140 120.400 0.328 0.000 2.482 70 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 70 K C -2.233 174.464 176.600 0.162 0.000 0.936 70 K CA -0.581 55.761 56.287 0.092 0.000 0.791 70 K CB 1.585 33.785 32.500 -0.499 0.000 1.213 70 K HN 0.478 nan 8.250 nan 0.000 0.428 71 V N 3.561 123.578 119.914 0.172 0.000 2.435 71 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 71 V C -0.836 175.236 176.094 -0.037 0.000 1.030 71 V CA -0.480 61.879 62.300 0.099 0.000 0.881 71 V CB 1.536 33.437 31.823 0.130 0.000 0.983 71 V HN 0.880 nan 8.190 nan 0.000 0.445 72 E N 5.301 125.433 120.200 -0.114 0.000 2.235 72 E HA 0.447 4.797 4.350 -0.000 0.000 0.252 72 E C -1.211 175.324 176.600 -0.108 0.000 0.886 72 E CA -0.594 55.685 56.400 -0.202 0.000 0.767 72 E CB 1.282 30.682 29.700 -0.499 0.000 1.205 72 E HN 0.631 nan 8.360 nan 0.000 0.421 73 I N 3.289 123.813 120.570 -0.078 0.000 2.416 73 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 73 I C 0.422 176.512 176.117 -0.046 0.000 1.051 73 I CA -0.308 60.955 61.300 -0.061 0.000 1.375 73 I CB 0.759 38.692 38.000 -0.112 0.000 1.407 73 I HN 0.467 nan 8.210 nan 0.000 0.516 74 D N 5.394 125.788 120.400 -0.011 0.000 2.455 74 D HA -0.005 4.635 4.640 -0.000 0.000 0.234 74 D C 1.357 177.653 176.300 -0.007 0.000 1.224 74 D CA 0.011 54.011 54.000 -0.000 0.000 0.999 74 D CB 0.650 41.464 40.800 0.023 0.000 1.072 74 D HN 0.702 nan 8.370 nan 0.000 0.514 75 T N 0.778 115.328 114.554 -0.007 0.000 2.732 75 T HA -0.153 4.197 4.350 -0.000 0.000 0.261 75 T C 1.855 176.606 174.700 0.085 0.000 1.040 75 T CA 0.855 62.947 62.100 -0.015 0.000 1.145 75 T CB -0.076 68.793 68.868 0.003 0.000 0.866 75 T HN 0.309 nan 8.240 nan 0.000 0.427 76 K N 1.162 121.643 120.400 0.135 0.000 2.034 76 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 76 K C 2.518 179.182 176.600 0.107 0.000 1.051 76 K CA 1.913 58.297 56.287 0.162 0.000 0.931 76 K CB -0.558 31.998 32.500 0.093 0.000 0.715 76 K HN 0.371 nan 8.250 nan 0.000 0.446 77 S N -0.078 115.653 115.700 0.052 0.000 2.440 77 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 77 S C 1.484 176.065 174.600 -0.031 0.000 1.010 77 S CA 1.245 59.456 58.200 0.018 0.000 0.972 77 S CB -0.444 62.762 63.200 0.009 0.000 0.774 77 S HN 0.425 nan 8.310 nan 0.000 0.501 78 Y N 0.478 120.663 120.300 -0.191 0.000 2.163 78 Y HA -0.142 4.407 4.550 -0.000 0.000 0.288 78 Y C 1.770 177.440 175.900 -0.382 0.000 1.136 78 Y CA 1.314 59.191 58.100 -0.373 0.000 1.147 78 Y CB -0.307 37.796 38.460 -0.594 0.000 0.987 78 Y HN 0.283 nan 8.280 nan 0.000 0.509 79 W N 0.273 121.628 121.300 0.091 0.000 2.494 79 W HA 0.022 4.682 4.660 -0.000 0.000 0.286 79 W C 2.356 178.867 176.519 -0.014 0.000 1.218 79 W CA 0.404 57.770 57.345 0.035 0.000 1.313 79 W CB -0.111 29.405 29.460 0.092 0.000 1.105 79 W HN -0.210 nan 8.180 nan 0.000 0.561 80 K N 0.617 121.123 120.400 0.177 0.000 2.044 80 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 80 K C 1.340 177.962 176.600 0.036 0.000 1.049 80 K CA 1.378 57.721 56.287 0.093 0.000 0.927 80 K CB -0.537 31.996 32.500 0.054 0.000 0.713 80 K HN -0.010 nan 8.250 nan 0.000 0.443 81 A N 1.108 123.909 122.820 -0.031 0.000 3.077 81 A HA 0.225 4.545 4.320 -0.000 0.000 0.255 81 A C 0.442 177.959 177.584 -0.111 0.000 1.728 81 A CA 0.262 52.255 52.037 -0.074 0.000 1.383 81 A CB -0.161 18.772 19.000 -0.111 0.000 1.097 81 A HN 0.270 nan 8.150 nan 0.000 0.634 82 L N -1.386 119.825 121.223 -0.020 0.000 5.234 82 L HA 0.230 4.570 4.340 -0.000 0.000 0.532 82 L C 1.115 178.037 176.870 0.086 0.000 0.771 82 L CA 1.177 56.032 54.840 0.024 0.000 2.180 82 L CB -0.513 41.589 42.059 0.072 0.000 1.966 82 L HN 1.065 nan 8.230 nan 0.000 0.597 83 G N 1.137 109.989 108.800 0.087 0.000 2.132 83 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.228 83 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.228 83 G C 0.015 174.967 174.900 0.087 0.000 1.000 83 G CA 0.421 45.564 45.100 0.072 0.000 0.693 83 G HN 0.244 nan 8.290 nan 0.000 0.515 84 I N 0.735 121.382 120.570 0.129 0.000 2.509 84 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 84 I C 0.351 176.532 176.117 0.107 0.000 1.020 84 I CA -0.805 60.553 61.300 0.098 0.000 1.088 84 I CB 2.265 40.296 38.000 0.051 0.000 1.267 84 I HN 0.001 nan 8.210 nan 0.000 0.430 85 S N 7.519 123.268 115.700 0.082 0.000 2.494 85 S HA 0.257 4.727 4.470 -0.000 0.000 0.312 85 S C -1.889 172.721 174.600 0.018 0.000 1.121 85 S CA -0.980 57.261 58.200 0.069 0.000 1.068 85 S CB -0.269 62.976 63.200 0.075 0.000 1.141 85 S HN 0.441 nan 8.310 nan 0.000 0.527 86 P HA 0.199 nan 4.420 nan 0.000 0.293 86 P C 0.412 177.420 177.300 -0.487 0.000 1.298 86 P CA -0.417 62.520 63.100 -0.271 0.000 0.757 86 P CB 0.612 32.327 31.700 0.023 0.000 1.262 87 F N -1.312 118.132 119.950 -0.843 0.000 2.514 87 F HA 0.218 4.745 4.527 0.000 0.000 0.281 87 F C 1.055 176.536 175.800 -0.531 0.000 1.060 87 F CA 0.258 57.757 58.000 -0.835 0.000 1.397 87 F CB -0.294 38.023 39.000 -1.139 0.000 1.129 87 F HN 0.220 nan 8.300 nan 0.000 0.620 88 H N 0.980 120.030 119.070 -0.033 0.000 2.548 88 H HA 0.144 4.700 4.556 -0.000 0.000 0.331 88 H C 1.090 176.333 175.328 -0.141 0.000 1.093 88 H CA -0.145 55.863 56.048 -0.066 0.000 1.367 88 H CB 0.993 30.785 29.762 0.050 0.000 1.455 88 H HN 0.049 nan 8.280 nan 0.000 0.519 89 E N 2.148 122.273 120.200 -0.126 0.000 2.153 89 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 89 E C 0.329 176.909 176.600 -0.032 0.000 0.988 89 E CA 1.309 57.636 56.400 -0.122 0.000 0.811 89 E CB 0.109 29.700 29.700 -0.182 0.000 0.746 89 E HN 0.790 nan 8.360 nan 0.000 0.466 90 H N -4.062 114.988 119.070 -0.033 0.000 2.895 90 H HA 0.481 5.037 4.556 -0.000 0.000 0.258 90 H C -1.568 173.627 175.328 -0.221 0.000 1.423 90 H CA -0.460 55.519 56.048 -0.116 0.000 1.235 90 H CB 0.327 30.009 29.762 -0.134 0.000 1.818 90 H HN -0.056 nan 8.280 nan 0.000 0.457 91 A N 1.096 123.811 122.820 -0.174 0.000 2.337 91 A HA 0.569 4.889 4.320 -0.000 0.000 0.329 91 A C -0.468 177.088 177.584 -0.047 0.000 1.146 91 A CA -0.646 51.139 52.037 -0.420 0.000 0.800 91 A CB 1.366 19.800 19.000 -0.944 0.000 1.220 91 A HN 0.600 nan 8.150 nan 0.000 0.472 92 E N 0.533 120.752 120.200 0.031 0.000 2.256 92 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 92 E C -1.492 175.153 176.600 0.076 0.000 0.892 92 E CA -0.819 55.603 56.400 0.036 0.000 0.775 92 E CB 2.469 32.182 29.700 0.021 0.000 1.207 92 E HN 0.333 nan 8.360 nan 0.000 0.420 93 V N 2.833 122.792 119.914 0.075 0.000 2.340 93 V HA 0.191 4.311 4.120 -0.000 0.000 0.277 93 V C -0.426 175.814 176.094 0.242 0.000 1.017 93 V CA -0.859 61.517 62.300 0.126 0.000 0.820 93 V CB 1.022 32.886 31.823 0.069 0.000 1.028 93 V HN 0.445 nan 8.190 nan 0.000 0.436 94 V N 3.687 123.733 119.914 0.220 0.000 2.350 94 V HA 0.782 4.902 4.120 -0.000 0.000 0.276 94 V C -0.495 175.832 176.094 0.388 0.000 1.028 94 V CA -0.514 61.953 62.300 0.278 0.000 0.860 94 V CB 0.506 32.427 31.823 0.162 0.000 0.990 94 V HN 0.676 nan 8.190 nan 0.000 0.453 95 F N 1.231 121.268 119.950 0.145 0.000 2.588 95 F HA 0.868 5.395 4.527 0.000 0.000 0.310 95 F C -0.150 175.731 175.800 0.135 0.000 1.082 95 F CA -1.187 56.885 58.000 0.120 0.000 0.929 95 F CB 1.002 40.050 39.000 0.081 0.000 1.254 95 F HN 0.331 nan 8.300 nan 0.000 0.455 96 T N 2.389 117.002 114.554 0.098 0.000 2.897 96 T HA 0.705 5.055 4.350 -0.000 0.000 0.294 96 T C 0.368 175.035 174.700 -0.056 0.000 1.004 96 T CA 0.323 62.414 62.100 -0.014 0.000 1.106 96 T CB 1.362 70.264 68.868 0.057 0.000 0.949 96 T HN 0.995 nan 8.240 nan 0.000 0.520 97 A N 2.261 124.963 122.820 -0.196 0.000 3.791 97 A HA 0.494 4.814 4.320 -0.000 0.000 0.159 97 A C 0.540 178.045 177.584 -0.132 0.000 1.359 97 A CA -0.807 51.043 52.037 -0.312 0.000 0.899 97 A CB -0.009 18.485 19.000 -0.843 0.000 1.642 97 A HN 0.740 nan 8.150 nan 0.000 0.612 98 N N 1.869 120.399 118.700 -0.283 0.000 2.335 98 N HA -0.104 4.636 4.740 -0.000 0.000 0.286 98 N C -0.407 175.051 175.510 -0.086 0.000 1.186 98 N CA 0.717 53.659 53.050 -0.181 0.000 1.160 98 N CB -0.247 38.034 38.487 -0.344 0.000 1.425 98 N HN 0.453 nan 8.380 nan 0.000 0.499 99 D N -0.804 119.580 120.400 -0.028 0.000 2.323 99 D HA -0.033 4.607 4.640 -0.000 0.000 0.218 99 D C 0.991 177.287 176.300 -0.007 0.000 0.973 99 D CA 0.734 54.727 54.000 -0.013 0.000 0.890 99 D CB 0.150 40.953 40.800 0.005 0.000 1.011 99 D HN 0.336 nan 8.370 nan 0.000 0.499 100 S N -0.522 115.179 115.700 0.001 0.000 2.574 100 S HA 0.460 4.930 4.470 -0.000 0.000 0.242 100 S C 1.564 176.156 174.600 -0.013 0.000 0.982 100 S CA 0.147 58.345 58.200 -0.004 0.000 0.977 100 S CB 0.819 64.019 63.200 -0.001 0.000 0.814 100 S HN 0.302 nan 8.310 nan 0.000 0.464 101 G N 2.437 111.226 108.800 -0.019 0.000 2.328 101 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 101 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 101 G C -2.046 172.837 174.900 -0.028 0.000 1.014 101 G CA -0.060 45.025 45.100 -0.025 0.000 0.620 101 G HN 0.591 nan 8.290 nan 0.000 0.530 102 P HA 0.264 nan 4.420 nan 0.000 0.244 102 P C 0.971 178.222 177.300 -0.082 0.000 1.723 102 P CA -0.139 62.916 63.100 -0.074 0.000 1.110 102 P CB -0.305 31.325 31.700 -0.117 0.000 1.972 103 R N 0.413 120.906 120.500 -0.012 0.000 2.303 103 R HA -0.078 4.262 4.340 -0.000 0.000 0.225 103 R C 1.178 177.597 176.300 0.198 0.000 1.114 103 R CA 0.517 56.664 56.100 0.078 0.000 1.007 103 R CB -0.098 30.239 30.300 0.062 0.000 0.861 103 R HN 0.342 nan 8.270 nan 0.000 0.471 104 R N 0.617 121.126 120.500 0.016 0.000 2.221 104 R HA 0.142 4.482 4.340 -0.000 0.000 0.327 104 R C -1.437 174.786 176.300 -0.128 0.000 1.033 104 R CA -0.159 55.968 56.100 0.044 0.000 0.887 104 R CB 0.513 30.800 30.300 -0.022 0.000 1.057 104 R HN -0.099 nan 8.270 nan 0.000 0.455 105 Y N 1.662 122.003 120.300 0.069 0.000 2.361 105 Y HA 0.307 4.857 4.550 -0.000 0.000 0.337 105 Y C -0.297 175.580 175.900 -0.038 0.000 0.965 105 Y CA -0.496 57.611 58.100 0.012 0.000 1.091 105 Y CB 2.801 41.315 38.460 0.091 0.000 1.182 105 Y HN 0.473 nan 8.280 nan 0.000 0.450 106 T N 5.276 119.859 114.554 0.048 0.000 2.841 106 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 106 T C -0.891 173.788 174.700 -0.035 0.000 0.991 106 T CA -0.555 61.549 62.100 0.007 0.000 0.966 106 T CB 0.774 69.640 68.868 -0.003 0.000 0.962 106 T HN 0.225 nan 8.240 nan 0.000 0.438 107 I N 2.866 123.406 120.570 -0.050 0.000 2.378 107 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 107 I C 0.105 176.204 176.117 -0.030 0.000 0.992 107 I CA -1.142 60.114 61.300 -0.073 0.000 1.154 107 I CB 1.051 38.987 38.000 -0.106 0.000 1.315 107 I HN 0.733 nan 8.210 nan 0.000 0.448 108 A N 5.124 127.932 122.820 -0.021 0.000 2.343 108 A HA 0.913 5.233 4.320 -0.000 0.000 0.308 108 A C -0.499 177.088 177.584 0.004 0.000 1.092 108 A CA -0.474 51.559 52.037 -0.008 0.000 0.751 108 A CB 1.505 20.503 19.000 -0.004 0.000 1.203 108 A HN 0.820 nan 8.150 nan 0.000 0.452 109 A N 1.343 124.166 122.820 0.006 0.000 2.350 109 A HA 0.876 5.196 4.320 -0.000 0.000 0.318 109 A C -1.302 176.303 177.584 0.036 0.000 1.132 109 A CA -0.531 51.529 52.037 0.039 0.000 0.811 109 A CB 1.343 20.352 19.000 0.015 0.000 1.313 109 A HN 1.550 nan 8.150 nan 0.000 0.454 110 L N 1.203 122.479 121.223 0.087 0.000 2.491 110 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 110 L C -1.402 175.555 176.870 0.146 0.000 0.971 110 L CA 0.039 54.927 54.840 0.081 0.000 0.857 110 L CB 1.245 43.347 42.059 0.071 0.000 1.226 110 L HN 0.661 nan 8.230 nan 0.000 0.408 111 L N 3.476 124.782 121.223 0.139 0.000 2.325 111 L HA 0.779 5.119 4.340 -0.000 0.000 0.279 111 L C -0.029 177.074 176.870 0.388 0.000 1.054 111 L CA -0.162 54.839 54.840 0.267 0.000 0.804 111 L CB 1.767 43.917 42.059 0.151 0.000 1.200 111 L HN 0.642 nan 8.230 nan 0.000 0.436 112 S N 1.717 117.655 115.700 0.397 0.000 2.547 112 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 112 S C -2.132 172.414 174.600 -0.090 0.000 1.150 112 S CA -0.703 57.590 58.200 0.154 0.000 0.850 112 S CB 2.175 65.436 63.200 0.101 0.000 1.118 112 S HN 0.296 nan 8.310 nan 0.000 0.461 113 P HA -0.175 nan 4.420 nan 0.000 0.219 113 P C 0.262 177.439 177.300 -0.204 0.000 1.159 113 P CA 1.912 64.702 63.100 -0.517 0.000 0.944 113 P CB -0.001 31.549 31.700 -0.250 0.000 0.792 114 Y N -2.410 117.845 120.300 -0.075 0.000 2.555 114 Y HA 0.444 4.994 4.550 0.000 0.000 0.259 114 Y C 0.898 176.837 175.900 0.065 0.000 1.179 114 Y CA 0.013 58.085 58.100 -0.046 0.000 1.230 114 Y CB 0.333 38.686 38.460 -0.179 0.000 1.146 114 Y HN -0.134 nan 8.280 nan 0.000 0.526 115 S N -0.160 115.697 115.700 0.263 0.000 2.579 115 S HA 0.711 5.181 4.470 -0.000 0.000 0.272 115 S C -1.819 172.954 174.600 0.288 0.000 1.141 115 S CA -0.519 57.817 58.200 0.227 0.000 0.843 115 S CB 1.268 64.530 63.200 0.103 0.000 1.122 115 S HN 0.203 nan 8.310 nan 0.000 0.468 116 Y N -0.439 119.873 120.300 0.020 0.000 2.604 116 Y HA 0.768 5.318 4.550 -0.000 0.000 0.331 116 Y C -1.312 174.564 175.900 -0.040 0.000 1.158 116 Y CA -0.776 57.317 58.100 -0.012 0.000 1.056 116 Y CB 0.654 39.087 38.460 -0.045 0.000 1.330 116 Y HN 0.494 nan 8.280 nan 0.000 0.457 117 S N 1.344 117.051 115.700 0.012 0.000 2.595 117 S HA 0.802 5.272 4.470 -0.000 0.000 0.281 117 S C -1.300 173.338 174.600 0.063 0.000 1.117 117 S CA -0.804 57.349 58.200 -0.079 0.000 0.873 117 S CB 2.010 65.183 63.200 -0.045 0.000 1.108 117 S HN 0.892 nan 8.310 nan 0.000 0.477 118 T N 0.891 115.455 114.554 0.016 0.000 3.032 118 T HA 0.634 4.984 4.350 -0.000 0.000 0.312 118 T C -1.393 173.309 174.700 0.003 0.000 1.078 118 T CA -0.183 61.946 62.100 0.048 0.000 1.028 118 T CB 1.713 70.651 68.868 0.118 0.000 1.091 118 T HN 0.526 nan 8.240 nan 0.000 0.457 119 T N 2.613 117.164 114.554 -0.005 0.000 2.893 119 T HA 0.799 5.149 4.350 -0.000 0.000 0.291 119 T C -0.596 174.084 174.700 -0.033 0.000 1.028 119 T CA -0.310 61.780 62.100 -0.018 0.000 0.995 119 T CB 1.287 70.146 68.868 -0.015 0.000 1.051 119 T HN 0.933 nan 8.240 nan 0.000 0.470 120 A N 2.186 124.982 122.820 -0.039 0.000 2.312 120 A HA 0.780 5.100 4.320 -0.000 0.000 0.328 120 A C -0.851 176.702 177.584 -0.052 0.000 1.158 120 A CA -0.503 51.501 52.037 -0.056 0.000 0.821 120 A CB 1.032 20.004 19.000 -0.046 0.000 1.170 120 A HN 0.665 nan 8.150 nan 0.000 0.490 121 V N 3.147 123.022 119.914 -0.065 0.000 2.538 121 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 121 V C -0.615 175.400 176.094 -0.131 0.000 0.977 121 V CA -0.360 61.895 62.300 -0.074 0.000 0.852 121 V CB 1.186 32.978 31.823 -0.050 0.000 1.058 121 V HN 0.639 nan 8.190 nan 0.000 0.462 122 V N 4.296 124.101 119.914 -0.182 0.000 2.372 122 V HA 0.427 4.547 4.120 -0.000 0.000 0.261 122 V C 0.634 176.575 176.094 -0.255 0.000 1.055 122 V CA 0.007 62.096 62.300 -0.352 0.000 0.930 122 V CB 1.088 32.701 31.823 -0.351 0.000 1.031 122 V HN 0.914 nan 8.190 nan 0.000 0.479 123 T N 1.667 116.071 114.554 -0.250 0.000 2.824 123 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 123 T C -0.270 174.340 174.700 -0.150 0.000 0.993 123 T CA -0.810 61.197 62.100 -0.155 0.000 0.967 123 T CB 1.558 70.367 68.868 -0.098 0.000 0.960 123 T HN 0.527 nan 8.240 nan 0.000 0.441 124 N N 3.504 122.136 118.700 -0.113 0.000 2.513 124 N HA 0.129 4.869 4.740 -0.000 0.000 0.268 124 N C -1.521 173.957 175.510 -0.054 0.000 1.180 124 N CA -1.383 51.617 53.050 -0.083 0.000 0.948 124 N CB 1.104 39.553 38.487 -0.064 0.000 1.083 124 N HN 0.319 nan 8.380 nan 0.000 0.455 125 P HA -0.043 nan 4.420 nan 0.000 0.201 125 P C -0.483 176.807 177.300 -0.017 0.000 0.995 125 P CA 1.497 64.586 63.100 -0.019 0.000 0.866 125 P CB 0.211 31.908 31.700 -0.005 0.000 0.652 126 K N -0.664 119.728 120.400 -0.012 0.000 3.301 126 K HA 0.231 4.551 4.320 -0.000 0.000 0.170 126 K C -0.878 175.717 176.600 -0.010 0.000 1.061 126 K CA -0.250 56.031 56.287 -0.010 0.000 0.807 126 K CB 0.933 33.429 32.500 -0.005 0.000 0.889 126 K HN 0.005 nan 8.250 nan 0.000 0.564 127 E N 0.000 120.191 120.200 -0.015 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 127 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440