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 1xte_1_A DATA FIRST_RESID 4 DATA SEQUENCE KESCPSVSIP SSDEHREKKK RFTVYKVLVS VGRSEWFVFR RYAEFDKLYN DATA SEQUENCE SLKKQFPAMA LKIPAKRIFG DNFDPDFIKQ RRAGLNEFIQ NLVRYPELYN DATA SEQUENCE HPDVRAFLQM DSPRHQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.020 0.000 0.988 4 K CA 0.000 56.297 56.287 0.018 0.000 0.838 4 K CB 0.000 32.507 32.500 0.011 0.000 1.064 5 E N 0.992 121.211 120.200 0.032 0.000 2.349 5 E HA 0.468 4.818 4.350 0.000 0.000 0.265 5 E C -0.345 176.263 176.600 0.013 0.000 1.064 5 E CA -0.671 55.749 56.400 0.035 0.000 0.886 5 E CB 1.410 31.152 29.700 0.069 0.000 1.036 5 E HN 0.587 nan 8.360 nan 0.000 0.413 6 S N 1.181 116.873 115.700 -0.013 0.000 2.525 6 S HA 0.110 4.580 4.470 0.000 0.000 0.278 6 S C -0.255 174.266 174.600 -0.131 0.000 1.234 6 S CA -0.761 57.405 58.200 -0.056 0.000 1.058 6 S CB 0.914 64.079 63.200 -0.059 0.000 0.983 6 S HN 0.564 nan 8.310 nan 0.000 0.495 7 C N 6.369 125.567 119.300 -0.169 0.000 2.514 7 C HA 0.499 4.959 4.460 0.000 0.000 0.392 7 C C -2.105 172.662 174.990 -0.372 0.000 1.294 7 C CA -2.020 56.792 59.018 -0.344 0.000 1.957 7 C CB -0.440 27.177 27.740 -0.205 0.000 2.541 7 C HN 0.606 nan 8.230 nan 0.000 0.569 8 P HA 0.238 nan 4.420 nan 0.000 0.272 8 P C -0.840 176.294 177.300 -0.278 0.000 1.223 8 P CA 0.335 63.219 63.100 -0.359 0.000 0.784 8 P CB 0.873 32.364 31.700 -0.348 0.000 0.923 9 S N 0.588 116.141 115.700 -0.246 0.000 2.536 9 S HA 0.730 5.200 4.470 0.000 0.000 0.287 9 S C -0.384 174.094 174.600 -0.203 0.000 1.101 9 S CA -0.717 57.365 58.200 -0.197 0.000 0.950 9 S CB 1.458 64.554 63.200 -0.174 0.000 1.056 9 S HN 0.474 nan 8.310 nan 0.000 0.481 10 V N -0.591 119.234 119.914 -0.147 0.000 3.007 10 V HA 1.018 5.138 4.120 0.000 0.000 0.311 10 V C -0.476 175.575 176.094 -0.072 0.000 1.120 10 V CA -0.383 61.844 62.300 -0.123 0.000 0.980 10 V CB 1.220 32.999 31.823 -0.072 0.000 1.033 10 V HN 1.540 nan 8.190 nan 0.000 0.429 11 S N 2.008 117.682 115.700 -0.044 0.000 2.596 11 S HA 0.802 5.272 4.470 0.000 0.000 0.270 11 S C -1.094 173.530 174.600 0.040 0.000 1.155 11 S CA -0.823 57.373 58.200 -0.005 0.000 0.827 11 S CB 1.888 65.078 63.200 -0.018 0.000 1.130 11 S HN 1.014 nan 8.310 nan 0.000 0.467 12 I N 2.225 122.829 120.570 0.057 0.000 2.595 12 I HA 0.333 4.503 4.170 0.000 0.000 0.275 12 I C -1.851 174.311 176.117 0.075 0.000 1.092 12 I CA -2.067 59.291 61.300 0.096 0.000 1.145 12 I CB 2.075 40.147 38.000 0.119 0.000 1.276 12 I HN 0.565 nan 8.210 nan 0.000 0.497 13 P HA -0.012 nan 4.420 nan 0.000 0.229 13 P C 0.250 177.579 177.300 0.048 0.000 1.160 13 P CA 0.805 63.937 63.100 0.052 0.000 0.777 13 P CB 0.492 32.228 31.700 0.060 0.000 0.814 14 S N -1.726 114.008 115.700 0.056 0.000 2.636 14 S HA 0.593 5.063 4.470 0.000 0.000 0.268 14 S C -0.826 173.804 174.600 0.050 0.000 1.159 14 S CA -0.531 57.695 58.200 0.043 0.000 0.815 14 S CB 1.579 64.786 63.200 0.011 0.000 1.130 14 S HN 0.199 nan 8.310 nan 0.000 0.471 15 S N -0.184 115.511 115.700 -0.008 0.000 2.618 15 S HA 0.847 5.317 4.470 0.000 0.000 0.277 15 S C -2.133 172.410 174.600 -0.094 0.000 1.138 15 S CA -0.762 57.361 58.200 -0.129 0.000 0.844 15 S CB 1.932 64.916 63.200 -0.360 0.000 1.127 15 S HN 0.762 nan 8.310 nan 0.000 0.474 16 D N 0.309 120.629 120.400 -0.133 0.000 2.732 16 D HA 0.347 4.987 4.640 0.000 0.000 0.229 16 D C -1.257 174.963 176.300 -0.132 0.000 1.152 16 D CA -0.345 53.613 54.000 -0.071 0.000 0.854 16 D CB 2.437 43.248 40.800 0.019 0.000 1.590 16 D HN 0.734 nan 8.370 nan 0.000 0.468 17 E N 1.269 121.440 120.200 -0.049 0.000 2.197 17 E HA 0.251 4.601 4.350 0.000 0.000 0.281 17 E C -1.001 175.575 176.600 -0.040 0.000 0.995 17 E CA -0.342 56.005 56.400 -0.088 0.000 0.808 17 E CB 0.909 30.575 29.700 -0.057 0.000 1.093 17 E HN 0.434 nan 8.360 nan 0.000 0.394 18 H N 2.843 121.656 119.070 -0.429 0.000 2.621 18 H HA 0.520 5.076 4.556 0.000 0.000 0.360 18 H C -0.365 174.525 175.328 -0.729 0.000 1.163 18 H CA -1.165 54.581 56.048 -0.503 0.000 1.194 18 H CB 2.037 31.555 29.762 -0.408 0.000 1.649 18 H HN 0.363 nan 8.280 nan 0.000 0.532 19 R N 1.184 121.514 120.500 -0.284 0.000 2.725 19 R HA 0.337 4.677 4.340 0.000 0.000 0.277 19 R C -1.295 174.958 176.300 -0.078 0.000 0.987 19 R CA -0.456 55.489 56.100 -0.260 0.000 0.901 19 R CB 2.121 32.298 30.300 -0.205 0.000 1.207 19 R HN 0.728 nan 8.270 nan 0.000 0.463 20 E N 1.106 121.304 120.200 -0.004 0.000 2.450 20 E HA 0.183 4.533 4.350 0.000 0.000 0.272 20 E C -1.427 175.190 176.600 0.028 0.000 0.967 20 E CA -1.248 55.187 56.400 0.058 0.000 0.818 20 E CB 1.531 31.326 29.700 0.158 0.000 1.401 20 E HN 0.475 nan 8.360 nan 0.000 0.450 21 K N 2.033 122.451 120.400 0.030 0.000 2.404 21 K HA -0.160 4.160 4.320 0.000 0.000 0.271 21 K C -0.535 176.077 176.600 0.019 0.000 1.130 21 K CA 0.822 57.119 56.287 0.017 0.000 1.181 21 K CB -0.176 32.336 32.500 0.021 0.000 0.840 21 K HN 0.506 nan 8.250 nan 0.000 0.483 22 K N 1.373 121.773 120.400 -0.002 0.000 2.960 22 K HA -0.256 4.064 4.320 0.000 0.000 0.259 22 K C -0.395 176.210 176.600 0.009 0.000 1.025 22 K CA 1.401 57.686 56.287 -0.004 0.000 0.756 22 K CB -1.185 31.320 32.500 0.009 0.000 1.221 22 K HN 0.756 nan 8.250 nan 0.000 0.483 23 K N 0.687 121.092 120.400 0.008 0.000 2.501 23 K HA 0.423 4.743 4.320 0.000 0.000 0.252 23 K C -1.123 175.458 176.600 -0.031 0.000 0.934 23 K CA -0.862 55.458 56.287 0.056 0.000 0.797 23 K CB 1.703 34.298 32.500 0.157 0.000 1.270 23 K HN 0.071 nan 8.250 nan 0.000 0.431 24 R N 2.975 123.431 120.500 -0.074 0.000 2.750 24 R HA 0.582 4.922 4.340 0.000 0.000 0.281 24 R C -1.212 175.052 176.300 -0.061 0.000 0.972 24 R CA -0.768 55.108 56.100 -0.373 0.000 0.912 24 R CB 1.377 31.160 30.300 -0.862 0.000 1.187 24 R HN 0.607 nan 8.270 nan 0.000 0.464 25 F N -2.295 117.744 119.950 0.148 0.000 2.686 25 F HA 0.503 5.030 4.527 0.000 0.000 0.311 25 F C -0.990 174.949 175.800 0.232 0.000 1.128 25 F CA -1.013 57.181 58.000 0.322 0.000 0.946 25 F CB 1.638 40.763 39.000 0.209 0.000 1.336 25 F HN 0.137 nan 8.300 nan 0.000 0.457 26 T N 2.009 116.792 114.554 0.381 0.000 2.779 26 T HA 0.619 4.969 4.350 0.000 0.000 0.280 26 T C -0.920 173.752 174.700 -0.047 0.000 0.987 26 T CA -0.589 61.540 62.100 0.047 0.000 0.966 26 T CB 1.511 70.346 68.868 -0.056 0.000 0.933 26 T HN 0.563 nan 8.240 nan 0.000 0.442 27 V N 4.505 124.297 119.914 -0.203 0.000 2.384 27 V HA 0.379 4.499 4.120 0.000 0.000 0.287 27 V C -0.905 175.067 176.094 -0.204 0.000 1.020 27 V CA -0.954 61.289 62.300 -0.095 0.000 0.850 27 V CB 0.591 32.346 31.823 -0.115 0.000 0.987 27 V HN 0.778 nan 8.190 nan 0.000 0.436 28 Y N 3.176 123.607 120.300 0.219 0.000 2.304 28 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 28 Y C 0.608 176.579 175.900 0.119 0.000 1.123 28 Y CA -0.380 57.827 58.100 0.178 0.000 1.218 28 Y CB 0.997 39.610 38.460 0.254 0.000 1.207 28 Y HN 0.462 nan 8.280 nan 0.000 0.495 29 K N 3.466 123.930 120.400 0.107 0.000 2.264 29 K HA 0.482 4.802 4.320 0.000 0.000 0.277 29 K C -1.589 174.964 176.600 -0.078 0.000 1.067 29 K CA -0.348 55.819 56.287 -0.200 0.000 0.900 29 K CB 0.438 32.783 32.500 -0.260 0.000 1.124 29 K HN 0.524 nan 8.250 nan 0.000 0.469 30 V N 6.486 126.336 119.914 -0.107 0.000 2.370 30 V HA 0.278 4.398 4.120 0.000 0.000 0.279 30 V C 0.087 176.204 176.094 0.040 0.000 1.029 30 V CA -0.844 61.473 62.300 0.029 0.000 0.870 30 V CB 1.279 33.130 31.823 0.046 0.000 0.984 30 V HN 0.738 nan 8.190 nan 0.000 0.451 31 L N 5.773 127.026 121.223 0.050 0.000 2.265 31 L HA 0.512 4.852 4.340 0.000 0.000 0.288 31 L C -0.609 176.084 176.870 -0.294 0.000 1.058 31 L CA -0.300 54.488 54.840 -0.087 0.000 0.809 31 L CB 1.553 43.593 42.059 -0.032 0.000 1.179 31 L HN 0.427 nan 8.230 nan 0.000 0.429 32 V N 2.958 122.517 119.914 -0.593 0.000 2.417 32 V HA 0.444 4.564 4.120 0.000 0.000 0.291 32 V C -0.203 175.237 176.094 -1.090 0.000 1.024 32 V CA -0.449 61.384 62.300 -0.779 0.000 0.861 32 V CB 1.741 33.008 31.823 -0.926 0.000 0.985 32 V HN 0.740 nan 8.190 nan 0.000 0.436 33 S N 3.564 118.836 115.700 -0.713 0.000 2.519 33 S HA 0.686 5.156 4.470 0.000 0.000 0.309 33 S C -0.569 173.761 174.600 -0.449 0.000 1.100 33 S CA -0.581 57.255 58.200 -0.607 0.000 1.059 33 S CB 1.903 64.883 63.200 -0.367 0.000 1.008 33 S HN 0.440 nan 8.310 nan 0.000 0.478 34 V N 3.369 123.071 119.914 -0.353 0.000 2.357 34 V HA 0.657 4.777 4.120 0.000 0.000 0.281 34 V C 0.968 177.021 176.094 -0.069 0.000 1.015 34 V CA 0.268 62.482 62.300 -0.144 0.000 0.827 34 V CB 0.264 32.108 31.823 0.034 0.000 1.018 34 V HN 1.221 nan 8.190 nan 0.000 0.432 35 G N 5.766 114.511 108.800 -0.092 0.000 2.602 35 G HA2 -0.294 3.666 3.960 0.000 0.000 0.310 35 G HA3 -0.294 3.666 3.960 0.000 0.000 0.310 35 G C 0.913 175.781 174.900 -0.054 0.000 1.183 35 G CA 0.581 45.646 45.100 -0.059 0.000 0.979 35 G HN 0.552 nan 8.290 nan 0.000 0.545 36 R N 1.385 121.872 120.500 -0.022 0.000 2.299 36 R HA 0.295 4.635 4.340 0.000 0.000 0.197 36 R C 0.697 176.989 176.300 -0.014 0.000 0.971 36 R CA 1.039 57.127 56.100 -0.020 0.000 1.030 36 R CB -0.171 30.127 30.300 -0.004 0.000 0.932 36 R HN 0.373 nan 8.270 nan 0.000 0.477 37 S N 0.111 115.813 115.700 0.003 0.000 2.599 37 S HA 0.473 4.943 4.470 0.000 0.000 0.294 37 S C -0.657 173.905 174.600 -0.063 0.000 1.094 37 S CA -0.759 57.465 58.200 0.041 0.000 0.931 37 S CB 3.066 66.373 63.200 0.178 0.000 1.093 37 S HN 0.154 nan 8.310 nan 0.000 0.488 38 E N 0.251 120.400 120.200 -0.086 0.000 2.413 38 E HA 0.650 5.000 4.350 0.000 0.000 0.277 38 E C -2.030 174.429 176.600 -0.234 0.000 0.958 38 E CA -0.840 55.316 56.400 -0.406 0.000 0.779 38 E CB 1.511 30.977 29.700 -0.389 0.000 1.278 38 E HN 0.691 nan 8.360 nan 0.000 0.456 39 W N 1.276 122.309 121.300 -0.446 0.000 2.959 39 W HA 0.661 5.321 4.660 0.000 0.000 0.358 39 W C -2.063 174.178 176.519 -0.463 0.000 1.228 39 W CA -0.964 56.075 57.345 -0.509 0.000 1.183 39 W CB 0.378 29.372 29.460 -0.777 0.000 1.467 39 W HN 0.251 nan 8.180 nan 0.000 0.578 40 F N 1.531 121.531 119.950 0.083 0.000 2.458 40 F HA 0.734 5.261 4.527 0.000 0.000 0.330 40 F C -0.017 175.749 175.800 -0.057 0.000 1.082 40 F CA -1.625 56.298 58.000 -0.129 0.000 0.995 40 F CB 1.778 40.665 39.000 -0.188 0.000 1.170 40 F HN 0.168 nan 8.300 nan 0.000 0.478 41 V N 3.359 123.229 119.914 -0.072 0.000 2.656 41 V HA 0.434 4.554 4.120 0.000 0.000 0.307 41 V C -1.003 174.860 176.094 -0.386 0.000 1.051 41 V CA -1.024 61.233 62.300 -0.072 0.000 0.893 41 V CB 1.958 33.767 31.823 -0.023 0.000 0.999 41 V HN 0.438 nan 8.190 nan 0.000 0.426 42 F N 4.334 124.318 119.950 0.056 0.000 2.426 42 F HA 0.758 5.285 4.527 -0.000 0.000 0.348 42 F C 0.495 176.301 175.800 0.010 0.000 1.124 42 F CA -0.534 57.499 58.000 0.055 0.000 1.008 42 F CB 1.457 40.500 39.000 0.071 0.000 1.139 42 F HN 0.197 nan 8.300 nan 0.000 0.452 43 R N 2.681 123.301 120.500 0.200 0.000 2.621 43 R HA 0.497 4.837 4.340 0.000 0.000 0.284 43 R C -0.507 176.080 176.300 0.478 0.000 0.998 43 R CA -1.063 55.133 56.100 0.160 0.000 0.895 43 R CB 2.586 32.749 30.300 -0.228 0.000 1.195 43 R HN 0.701 nan 8.270 nan 0.000 0.450 44 R N 0.508 121.251 120.500 0.405 0.000 2.553 44 R HA 0.177 4.517 4.340 0.000 0.000 0.263 44 R C 0.983 177.692 176.300 0.683 0.000 1.066 44 R CA -0.459 55.954 56.100 0.522 0.000 1.135 44 R CB 0.520 31.012 30.300 0.320 0.000 1.148 44 R HN 0.575 nan 8.270 nan 0.000 0.558 45 Y N 1.465 122.083 120.300 0.530 0.000 2.151 45 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 45 Y C 2.009 178.099 175.900 0.316 0.000 1.166 45 Y CA 2.209 60.510 58.100 0.334 0.000 1.163 45 Y CB -0.248 38.304 38.460 0.152 0.000 0.974 45 Y HN 0.746 nan 8.280 nan 0.000 0.511 46 A N 0.193 123.211 122.820 0.329 0.000 1.978 46 A HA -0.230 4.091 4.320 0.000 0.000 0.220 46 A C 2.049 179.702 177.584 0.115 0.000 1.170 46 A CA 1.979 54.125 52.037 0.182 0.000 0.636 46 A CB -0.666 18.456 19.000 0.203 0.000 0.810 46 A HN 0.695 nan 8.150 nan 0.000 0.448 47 E N -1.118 119.208 120.200 0.210 0.000 2.072 47 E HA -0.135 4.215 4.350 0.000 0.000 0.191 47 E C 1.645 178.376 176.600 0.217 0.000 0.985 47 E CA 1.157 57.700 56.400 0.237 0.000 0.801 47 E CB -0.301 29.560 29.700 0.268 0.000 0.750 47 E HN 0.750 nan 8.360 nan 0.000 0.452 48 F N 1.368 121.362 119.950 0.073 0.000 2.134 48 F HA -0.188 4.339 4.527 0.000 0.000 0.299 48 F C 2.247 177.839 175.800 -0.346 0.000 1.097 48 F CA 1.172 59.059 58.000 -0.188 0.000 1.264 48 F CB -0.174 38.667 39.000 -0.264 0.000 1.001 48 F HN -0.004 nan 8.300 nan 0.000 0.479 49 D N 0.486 120.728 120.400 -0.263 0.000 2.144 49 D HA -0.192 4.448 4.640 0.000 0.000 0.199 49 D C 2.136 178.437 176.300 0.001 0.000 0.984 49 D CA 1.170 55.028 54.000 -0.236 0.000 0.834 49 D CB -0.166 40.465 40.800 -0.282 0.000 0.955 49 D HN 0.165 nan 8.370 nan 0.000 0.465 50 K N -0.370 120.041 120.400 0.018 0.000 2.057 50 K HA -0.144 4.176 4.320 0.000 0.000 0.207 50 K C 2.133 178.754 176.600 0.035 0.000 1.049 50 K CA 0.821 57.136 56.287 0.047 0.000 0.931 50 K CB -0.245 32.295 32.500 0.067 0.000 0.714 50 K HN 0.148 nan 8.250 nan 0.000 0.440 51 L N 0.813 122.041 121.223 0.008 0.000 2.056 51 L HA -0.164 4.176 4.340 0.000 0.000 0.207 51 L C 2.227 179.151 176.870 0.090 0.000 1.078 51 L CA 1.683 56.517 54.840 -0.009 0.000 0.749 51 L CB -0.797 41.140 42.059 -0.202 0.000 0.901 51 L HN 0.319 nan 8.230 nan 0.000 0.433 52 Y N 0.105 120.399 120.300 -0.010 0.000 2.165 52 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 52 Y C 2.328 178.214 175.900 -0.024 0.000 1.155 52 Y CA 2.125 60.201 58.100 -0.040 0.000 1.164 52 Y CB -0.325 37.864 38.460 -0.452 0.000 0.978 52 Y HN 0.315 nan 8.280 nan 0.000 0.513 53 N N -0.134 118.495 118.700 -0.118 0.000 2.244 53 N HA -0.140 4.600 4.740 0.000 0.000 0.183 53 N C 1.903 177.315 175.510 -0.163 0.000 1.016 53 N CA 1.397 54.319 53.050 -0.213 0.000 0.866 53 N CB -0.242 38.231 38.487 -0.023 0.000 0.980 53 N HN 0.372 nan 8.380 nan 0.000 0.430 54 S N 0.880 116.531 115.700 -0.081 0.000 2.357 54 S HA 0.120 4.590 4.470 0.000 0.000 0.221 54 S C 2.087 176.656 174.600 -0.050 0.000 1.031 54 S CA 0.448 58.621 58.200 -0.044 0.000 0.982 54 S CB -0.053 63.147 63.200 -0.000 0.000 0.853 54 S HN 0.229 nan 8.310 nan 0.000 0.458 55 L N 1.372 122.568 121.223 -0.046 0.000 2.217 55 L HA -0.006 4.335 4.340 0.000 0.000 0.211 55 L C 2.481 179.377 176.870 0.042 0.000 1.107 55 L CA 0.984 55.849 54.840 0.042 0.000 0.783 55 L CB -0.384 41.702 42.059 0.045 0.000 0.919 55 L HN 0.274 nan 8.230 nan 0.000 0.442 56 K N 0.318 120.630 120.400 -0.148 0.000 2.148 56 K HA -0.150 4.170 4.320 0.000 0.000 0.204 56 K C 2.088 178.620 176.600 -0.112 0.000 1.050 56 K CA 0.957 57.133 56.287 -0.185 0.000 0.942 56 K CB 0.236 32.423 32.500 -0.520 0.000 0.724 56 K HN 0.110 nan 8.250 nan 0.000 0.446 57 K N 0.654 120.980 120.400 -0.123 0.000 2.103 57 K HA -0.104 4.216 4.320 0.000 0.000 0.204 57 K C 2.114 178.637 176.600 -0.129 0.000 1.052 57 K CA 1.302 57.527 56.287 -0.104 0.000 0.945 57 K CB -0.044 32.402 32.500 -0.090 0.000 0.722 57 K HN 0.367 nan 8.250 nan 0.000 0.443 58 Q N -0.783 118.922 119.800 -0.157 0.000 2.187 58 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 58 Q C -0.044 175.549 176.000 -0.677 0.000 0.957 58 Q CA 0.827 56.399 55.803 -0.386 0.000 0.857 58 Q CB 0.198 28.707 28.738 -0.381 0.000 0.929 58 Q HN 0.150 nan 8.270 nan 0.000 0.453 59 F N 0.345 120.261 119.950 -0.056 0.000 2.622 59 F HA 0.261 4.788 4.527 0.000 0.000 0.338 59 F C -1.800 173.960 175.800 -0.065 0.000 1.334 59 F CA -2.027 55.936 58.000 -0.063 0.000 1.179 59 F CB 1.310 40.263 39.000 -0.078 0.000 1.471 59 F HN -0.070 nan 8.300 nan 0.000 0.576 60 P HA -0.198 nan 4.420 nan 0.000 0.219 60 P C 1.390 178.708 177.300 0.030 0.000 1.146 60 P CA 1.361 64.470 63.100 0.015 0.000 0.808 60 P CB 0.365 32.054 31.700 -0.018 0.000 0.779 61 A N -0.635 122.209 122.820 0.039 0.000 2.119 61 A HA 0.000 4.320 4.320 0.000 0.000 0.217 61 A C 2.231 179.822 177.584 0.012 0.000 1.153 61 A CA 0.798 52.849 52.037 0.022 0.000 0.692 61 A CB -1.151 17.858 19.000 0.014 0.000 0.799 61 A HN 0.122 nan 8.150 nan 0.000 0.458 62 M N -1.368 118.245 119.600 0.021 0.000 2.394 62 M HA 0.121 4.601 4.480 0.000 0.000 0.264 62 M C 1.232 177.550 176.300 0.030 0.000 1.073 62 M CA 0.823 56.114 55.300 -0.015 0.000 1.111 62 M CB -0.292 32.277 32.600 -0.052 0.000 1.401 62 M HN 0.617 nan 8.290 nan 0.000 0.448 63 A N 1.795 124.648 122.820 0.054 0.000 2.667 63 A HA -0.164 4.156 4.320 0.000 0.000 0.298 63 A C 0.062 177.720 177.584 0.124 0.000 1.483 63 A CA 0.178 52.261 52.037 0.077 0.000 0.738 63 A CB -2.513 16.522 19.000 0.058 0.000 1.067 63 A HN 0.493 nan 8.150 nan 0.000 0.451 64 L N -0.403 120.921 121.223 0.168 0.000 2.483 64 L HA 0.261 4.601 4.340 0.000 0.000 0.276 64 L C 0.924 178.005 176.870 0.351 0.000 1.213 64 L CA 0.698 55.711 54.840 0.289 0.000 0.843 64 L CB 0.431 42.712 42.059 0.369 0.000 1.107 64 L HN 0.511 nan 8.230 nan 0.000 0.487 65 K N 4.004 124.577 120.400 0.287 0.000 2.427 65 K HA 0.636 4.956 4.320 0.000 0.000 0.252 65 K C -1.120 175.387 176.600 -0.155 0.000 0.931 65 K CA -0.656 55.678 56.287 0.079 0.000 0.793 65 K CB 3.018 35.552 32.500 0.057 0.000 1.211 65 K HN 0.430 nan 8.250 nan 0.000 0.426 66 I N 2.758 123.024 120.570 -0.507 0.000 2.828 66 I HA 0.455 4.626 4.170 0.000 0.000 0.302 66 I C -2.296 173.596 176.117 -0.376 0.000 1.101 66 I CA -2.391 58.516 61.300 -0.654 0.000 1.031 66 I CB 2.299 39.541 38.000 -1.263 0.000 1.231 66 I HN 0.500 nan 8.210 nan 0.000 0.427 67 P HA 0.169 nan 4.420 nan 0.000 0.271 67 P C -0.800 176.438 177.300 -0.103 0.000 1.244 67 P CA -0.358 62.649 63.100 -0.154 0.000 0.793 67 P CB 0.315 31.906 31.700 -0.181 0.000 0.984 68 A N 1.188 123.949 122.820 -0.098 0.000 2.520 68 A HA -0.013 4.307 4.320 0.000 0.000 0.235 68 A C 1.448 178.935 177.584 -0.163 0.000 1.065 68 A CA 0.193 52.177 52.037 -0.087 0.000 0.764 68 A CB -0.256 18.712 19.000 -0.054 0.000 1.002 68 A HN 0.701 nan 8.150 nan 0.000 0.502 69 K N 0.211 120.540 120.400 -0.119 0.000 2.166 69 K HA 0.007 4.327 4.320 0.000 0.000 0.201 69 K C 0.766 177.216 176.600 -0.251 0.000 1.052 69 K CA 0.496 56.670 56.287 -0.188 0.000 0.969 69 K CB 0.085 32.620 32.500 0.060 0.000 0.761 69 K HN 0.612 nan 8.250 nan 0.000 0.459 70 R N 1.824 122.184 120.500 -0.235 0.000 2.393 70 R HA 0.331 4.671 4.340 0.000 0.000 0.310 70 R C -0.970 175.021 176.300 -0.515 0.000 0.968 70 R CA -0.794 55.079 56.100 -0.378 0.000 0.867 70 R CB 0.665 30.741 30.300 -0.373 0.000 1.124 70 R HN 0.333 nan 8.270 nan 0.000 0.450 71 I N 1.831 122.028 120.570 -0.621 0.000 2.466 71 I HA 0.509 4.680 4.170 0.000 0.000 0.289 71 I C -1.489 174.226 176.117 -0.670 0.000 1.026 71 I CA -0.917 60.013 61.300 -0.617 0.000 1.078 71 I CB 1.450 38.996 38.000 -0.756 0.000 1.249 71 I HN 0.460 nan 8.210 nan 0.000 0.429 72 F N 6.882 126.741 119.950 -0.152 0.000 2.406 72 F HA 0.805 5.332 4.527 0.000 0.000 0.358 72 F C 1.021 176.744 175.800 -0.129 0.000 1.161 72 F CA 0.179 58.112 58.000 -0.112 0.000 1.185 72 F CB 0.485 39.442 39.000 -0.071 0.000 1.421 72 F HN 0.903 nan 8.300 nan 0.000 0.576 73 G N 2.038 110.804 108.800 -0.058 0.000 2.320 73 G HA2 0.035 3.995 3.960 0.000 0.000 0.274 73 G HA3 0.035 3.995 3.960 0.000 0.000 0.274 73 G C -1.922 172.865 174.900 -0.188 0.000 1.324 73 G CA -1.174 43.870 45.100 -0.094 0.000 0.957 73 G HN 0.280 nan 8.290 nan 0.000 0.481 74 D N 0.465 120.760 120.400 -0.174 0.000 2.339 74 D HA 0.256 4.896 4.640 0.000 0.000 0.241 74 D C 1.594 177.687 176.300 -0.344 0.000 1.183 74 D CA -0.098 53.808 54.000 -0.156 0.000 0.859 74 D CB 0.081 40.859 40.800 -0.035 0.000 1.067 74 D HN 0.520 nan 8.370 nan 0.000 0.484 75 N N 2.227 120.665 118.700 -0.436 0.000 2.571 75 N HA -0.075 4.665 4.740 0.000 0.000 0.189 75 N C 0.479 175.625 175.510 -0.606 0.000 1.154 75 N CA 0.309 52.920 53.050 -0.732 0.000 0.907 75 N CB -0.036 38.065 38.487 -0.645 0.000 0.977 75 N HN 0.239 nan 8.380 nan 0.000 0.449 76 F N 0.148 120.091 119.950 -0.011 0.000 2.639 76 F HA 0.219 4.746 4.527 0.000 0.000 0.302 76 F C 0.696 176.540 175.800 0.074 0.000 1.097 76 F CA -0.843 57.193 58.000 0.060 0.000 1.294 76 F CB 0.094 39.100 39.000 0.010 0.000 1.027 76 F HN -0.002 nan 8.300 nan 0.000 0.550 77 D N 3.345 123.830 120.400 0.141 0.000 2.450 77 D HA -0.001 4.639 4.640 0.000 0.000 0.247 77 D C -1.355 175.044 176.300 0.165 0.000 1.162 77 D CA -1.697 52.382 54.000 0.132 0.000 0.879 77 D CB 1.429 42.285 40.800 0.092 0.000 1.163 77 D HN 0.037 nan 8.370 nan 0.000 0.472 78 P HA -0.145 nan 4.420 nan 0.000 0.219 78 P C 0.603 177.945 177.300 0.070 0.000 1.146 78 P CA 0.820 63.972 63.100 0.087 0.000 0.808 78 P CB 0.535 32.273 31.700 0.063 0.000 0.779 79 D N -0.719 119.729 120.400 0.080 0.000 2.117 79 D HA -0.119 4.521 4.640 0.000 0.000 0.198 79 D C 1.846 178.184 176.300 0.063 0.000 0.982 79 D CA 0.766 54.801 54.000 0.059 0.000 0.828 79 D CB -0.920 39.917 40.800 0.061 0.000 0.967 79 D HN 0.190 nan 8.370 nan 0.000 0.464 80 F N 1.508 121.438 119.950 -0.033 0.000 2.102 80 F HA -0.133 4.394 4.527 0.000 0.000 0.298 80 F C 2.176 177.941 175.800 -0.057 0.000 1.105 80 F CA 1.179 59.142 58.000 -0.061 0.000 1.239 80 F CB -0.152 38.795 39.000 -0.090 0.000 0.991 80 F HN -0.167 nan 8.300 nan 0.000 0.474 81 I N 0.562 121.052 120.570 -0.132 0.000 2.226 81 I HA -0.288 3.882 4.170 0.000 0.000 0.245 81 I C 2.553 178.582 176.117 -0.147 0.000 1.100 81 I CA 1.481 62.665 61.300 -0.193 0.000 1.374 81 I CB -0.606 37.402 38.000 0.013 0.000 1.057 81 I HN 0.157 nan 8.210 nan 0.000 0.413 82 K N 0.887 121.237 120.400 -0.083 0.000 2.097 82 K HA -0.260 4.060 4.320 0.000 0.000 0.206 82 K C 2.196 178.727 176.600 -0.116 0.000 1.049 82 K CA 1.565 57.817 56.287 -0.058 0.000 0.933 82 K CB -0.090 32.395 32.500 -0.025 0.000 0.717 82 K HN 0.343 nan 8.250 nan 0.000 0.442 83 Q N 0.696 120.392 119.800 -0.174 0.000 2.123 83 Q HA -0.181 4.159 4.340 0.000 0.000 0.199 83 Q C 2.174 178.007 176.000 -0.279 0.000 0.966 83 Q CA 1.160 56.849 55.803 -0.189 0.000 0.845 83 Q CB -0.014 28.626 28.738 -0.163 0.000 0.907 83 Q HN 0.264 nan 8.270 nan 0.000 0.439 84 R N 0.296 120.521 120.500 -0.459 0.000 2.081 84 R HA -0.157 4.183 4.340 0.000 0.000 0.235 84 R C 2.405 178.463 176.300 -0.403 0.000 1.131 84 R CA 1.532 57.331 56.100 -0.502 0.000 0.960 84 R CB -0.205 29.657 30.300 -0.730 0.000 0.856 84 R HN 0.143 nan 8.270 nan 0.000 0.436 85 R N 0.063 120.394 120.500 -0.282 0.000 2.081 85 R HA -0.112 4.228 4.340 0.000 0.000 0.235 85 R C 2.121 178.301 176.300 -0.199 0.000 1.131 85 R CA 1.650 57.606 56.100 -0.241 0.000 0.960 85 R CB -0.346 29.978 30.300 0.040 0.000 0.856 85 R HN 0.344 nan 8.270 nan 0.000 0.436 86 A N -0.031 122.703 122.820 -0.144 0.000 1.933 86 A HA -0.054 4.266 4.320 0.000 0.000 0.218 86 A C 2.309 179.823 177.584 -0.116 0.000 1.175 86 A CA 1.637 53.613 52.037 -0.103 0.000 0.628 86 A CB -1.076 17.877 19.000 -0.079 0.000 0.814 86 A HN 0.588 nan 8.150 nan 0.000 0.444 87 G N -0.378 108.325 108.800 -0.162 0.000 2.408 87 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 87 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 87 G C 1.526 176.337 174.900 -0.148 0.000 1.150 87 G CA 0.896 45.910 45.100 -0.144 0.000 0.776 87 G HN 0.426 nan 8.290 nan 0.000 0.542 88 L N 0.427 121.480 121.223 -0.283 0.000 2.093 88 L HA -0.068 4.272 4.340 0.000 0.000 0.208 88 L C 2.692 179.513 176.870 -0.082 0.000 1.085 88 L CA 0.961 55.588 54.840 -0.354 0.000 0.755 88 L CB -0.426 41.045 42.059 -0.980 0.000 0.904 88 L HN 0.303 nan 8.230 nan 0.000 0.435 89 N N 0.430 119.076 118.700 -0.090 0.000 2.120 89 N HA -0.243 4.498 4.740 0.000 0.000 0.188 89 N C 1.866 177.388 175.510 0.019 0.000 1.024 89 N CA 1.883 54.933 53.050 -0.001 0.000 0.852 89 N CB 0.219 38.694 38.487 -0.021 0.000 1.003 89 N HN 0.422 nan 8.380 nan 0.000 0.424 90 E N 1.065 121.271 120.200 0.010 0.000 2.077 90 E HA -0.206 4.145 4.350 0.000 0.000 0.193 90 E C 1.635 178.282 176.600 0.080 0.000 0.989 90 E CA 1.233 57.650 56.400 0.029 0.000 0.800 90 E CB -1.199 28.512 29.700 0.019 0.000 0.746 90 E HN 0.541 nan 8.360 nan 0.000 0.452 91 F N 1.730 121.655 119.950 -0.042 0.000 2.075 91 F HA -0.091 4.436 4.527 0.000 0.000 0.297 91 F C 2.342 178.157 175.800 0.024 0.000 1.113 91 F CA 2.103 60.095 58.000 -0.013 0.000 1.218 91 F CB -0.299 38.672 39.000 -0.049 0.000 0.984 91 F HN 0.288 nan 8.300 nan 0.000 0.472 92 I N -1.241 119.241 120.570 -0.146 0.000 2.439 92 I HA -0.154 4.016 4.170 0.000 0.000 0.251 92 I C 2.061 178.078 176.117 -0.166 0.000 1.139 92 I CA 1.197 62.337 61.300 -0.266 0.000 1.438 92 I CB -0.960 37.061 38.000 0.035 0.000 1.085 92 I HN 0.243 nan 8.210 nan 0.000 0.427 93 Q N 1.343 121.092 119.800 -0.084 0.000 2.172 93 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 93 Q C 1.962 177.904 176.000 -0.096 0.000 0.964 93 Q CA 1.856 57.611 55.803 -0.079 0.000 0.855 93 Q CB -0.248 28.459 28.738 -0.051 0.000 0.918 93 Q HN 0.631 nan 8.270 nan 0.000 0.444 94 N N 0.664 119.316 118.700 -0.080 0.000 2.142 94 N HA -0.126 4.615 4.740 0.000 0.000 0.186 94 N C 1.629 177.120 175.510 -0.032 0.000 1.023 94 N CA 0.883 53.912 53.050 -0.035 0.000 0.852 94 N CB -0.087 38.425 38.487 0.041 0.000 0.998 94 N HN 0.130 nan 8.380 nan 0.000 0.424 95 L N 0.195 121.340 121.223 -0.131 0.000 2.042 95 L HA -0.132 4.208 4.340 0.000 0.000 0.210 95 L C 2.066 178.928 176.870 -0.013 0.000 1.076 95 L CA 1.239 56.018 54.840 -0.102 0.000 0.749 95 L CB -0.724 41.155 42.059 -0.300 0.000 0.893 95 L HN 0.238 nan 8.230 nan 0.000 0.432 96 V N -2.575 117.309 119.914 -0.050 0.000 3.444 96 V HA -0.041 4.079 4.120 0.000 0.000 0.271 96 V C 2.639 178.743 176.094 0.017 0.000 1.188 96 V CA 1.342 63.659 62.300 0.028 0.000 1.168 96 V CB -1.291 30.487 31.823 -0.076 0.000 0.810 96 V HN 0.423 nan 8.190 nan 0.000 0.500 97 R N -0.675 119.706 120.500 -0.199 0.000 2.236 97 R HA 0.222 4.562 4.340 0.000 0.000 0.208 97 R C 0.619 176.596 176.300 -0.538 0.000 1.036 97 R CA 0.949 56.776 56.100 -0.454 0.000 1.001 97 R CB -0.940 28.864 30.300 -0.827 0.000 0.896 97 R HN 0.778 nan 8.270 nan 0.000 0.464 98 Y N -0.010 120.307 120.300 0.029 0.000 2.328 98 Y HA 0.329 4.879 4.550 0.000 0.000 0.337 98 Y C -1.496 174.172 175.900 -0.386 0.000 0.966 98 Y CA -3.143 54.882 58.100 -0.125 0.000 1.136 98 Y CB 2.442 40.790 38.460 -0.187 0.000 1.170 98 Y HN -0.044 nan 8.280 nan 0.000 0.470 99 P HA -0.242 nan 4.420 nan 0.000 0.218 99 P C 0.874 177.823 177.300 -0.585 0.000 1.148 99 P CA 1.704 64.155 63.100 -1.082 0.000 0.822 99 P CB 0.280 31.654 31.700 -0.544 0.000 0.784 100 E N -0.102 119.937 120.200 -0.268 0.000 2.418 100 E HA -0.079 4.271 4.350 0.000 0.000 0.197 100 E C 1.818 178.353 176.600 -0.109 0.000 1.026 100 E CA 0.602 56.918 56.400 -0.140 0.000 0.862 100 E CB -0.657 29.012 29.700 -0.053 0.000 0.799 100 E HN 0.278 nan 8.360 nan 0.000 0.518 101 L N 0.065 121.178 121.223 -0.183 0.000 2.286 101 L HA 0.021 4.362 4.340 0.000 0.000 0.203 101 L C 2.222 179.117 176.870 0.042 0.000 1.068 101 L CA 0.427 55.209 54.840 -0.096 0.000 0.811 101 L CB -0.295 41.670 42.059 -0.157 0.000 0.989 101 L HN 0.206 nan 8.230 nan 0.000 0.467 102 Y N -1.663 118.653 120.300 0.028 0.000 2.578 102 Y HA 0.112 4.662 4.550 0.000 0.000 0.297 102 Y C 1.367 177.313 175.900 0.076 0.000 1.176 102 Y CA 0.090 58.216 58.100 0.043 0.000 1.315 102 Y CB -1.210 37.259 38.460 0.015 0.000 1.031 102 Y HN 0.097 nan 8.280 nan 0.000 0.524 103 N N -0.801 117.933 118.700 0.057 0.000 2.236 103 N HA 0.012 4.752 4.740 0.000 0.000 0.196 103 N C -0.381 175.199 175.510 0.117 0.000 1.114 103 N CA -0.121 52.985 53.050 0.093 0.000 0.859 103 N CB -0.123 38.362 38.487 -0.004 0.000 0.982 103 N HN 0.484 nan 8.380 nan 0.000 0.493 104 H N 1.598 120.699 119.070 0.053 0.000 2.803 104 H HA 0.074 4.630 4.556 0.000 0.000 0.330 104 H C -1.313 174.066 175.328 0.085 0.000 1.057 104 H CA -1.555 54.537 56.048 0.074 0.000 1.458 104 H CB 1.159 30.973 29.762 0.087 0.000 1.470 104 H HN 0.011 nan 8.280 nan 0.000 0.560 105 P HA -0.204 nan 4.420 nan 0.000 0.216 105 P C 0.574 178.027 177.300 0.255 0.000 1.150 105 P CA 1.264 64.447 63.100 0.138 0.000 0.843 105 P CB 0.456 32.168 31.700 0.020 0.000 0.787 106 D N -0.564 120.116 120.400 0.466 0.000 2.178 106 D HA -0.075 4.565 4.640 0.000 0.000 0.202 106 D C 2.109 178.539 176.300 0.216 0.000 0.974 106 D CA 0.713 54.886 54.000 0.288 0.000 0.841 106 D CB -0.689 40.247 40.800 0.226 0.000 0.953 106 D HN 0.039 nan 8.370 nan 0.000 0.478 107 V N 0.952 120.987 119.914 0.202 0.000 2.379 107 V HA -0.155 3.965 4.120 0.000 0.000 0.245 107 V C 2.397 178.624 176.094 0.223 0.000 1.044 107 V CA 1.302 63.691 62.300 0.149 0.000 1.036 107 V CB -0.300 31.577 31.823 0.090 0.000 0.664 107 V HN 0.116 nan 8.190 nan 0.000 0.453 108 R N 0.430 121.061 120.500 0.219 0.000 2.096 108 R HA -0.119 4.221 4.340 0.000 0.000 0.235 108 R C 2.396 178.807 176.300 0.184 0.000 1.127 108 R CA 1.497 57.717 56.100 0.200 0.000 0.968 108 R CB -0.565 29.836 30.300 0.168 0.000 0.861 108 R HN 0.533 nan 8.270 nan 0.000 0.440 109 A N 0.722 123.647 122.820 0.176 0.000 1.929 109 A HA -0.152 4.168 4.320 0.000 0.000 0.216 109 A C 1.943 179.623 177.584 0.160 0.000 1.176 109 A CA 0.826 52.948 52.037 0.142 0.000 0.628 109 A CB -0.556 18.521 19.000 0.128 0.000 0.816 109 A HN 0.353 nan 8.150 nan 0.000 0.444 110 F N 0.399 120.380 119.950 0.051 0.000 2.171 110 F HA -0.049 4.478 4.527 0.000 0.000 0.300 110 F C 1.506 177.327 175.800 0.035 0.000 1.090 110 F CA 1.510 59.514 58.000 0.007 0.000 1.293 110 F CB 0.011 38.987 39.000 -0.039 0.000 1.013 110 F HN 0.105 nan 8.300 nan 0.000 0.486 111 L N 0.324 121.683 121.223 0.227 0.000 2.592 111 L HA 0.065 4.405 4.340 0.000 0.000 0.227 111 L C 0.340 177.425 176.870 0.359 0.000 1.127 111 L CA 0.032 55.002 54.840 0.218 0.000 0.884 111 L CB -0.448 41.762 42.059 0.252 0.000 1.065 111 L HN 0.105 nan 8.230 nan 0.000 0.457 112 Q N -0.000 119.935 119.800 0.225 0.000 2.451 112 Q HA -0.247 4.093 4.340 0.000 0.000 0.305 112 Q C 0.938 177.026 176.000 0.147 0.000 1.345 112 Q CA 0.917 56.814 55.803 0.156 0.000 0.854 112 Q CB -1.634 27.201 28.738 0.163 0.000 1.162 112 Q HN 0.599 nan 8.270 nan 0.000 0.440 113 M N -0.841 118.889 119.600 0.217 0.000 2.562 113 M HA -0.063 4.418 4.480 0.000 0.000 0.257 113 M C 0.294 176.621 176.300 0.045 0.000 1.099 113 M CA 1.042 56.482 55.300 0.233 0.000 1.099 113 M CB 0.329 33.088 32.600 0.265 0.000 1.427 113 M HN 0.005 nan 8.290 nan 0.000 0.489 114 D N -0.066 120.323 120.400 -0.017 0.000 2.788 114 D HA 0.135 4.775 4.640 0.000 0.000 0.289 114 D C -0.310 175.909 176.300 -0.135 0.000 1.340 114 D CA 0.129 54.097 54.000 -0.054 0.000 0.831 114 D CB 0.612 41.408 40.800 -0.007 0.000 1.103 114 D HN -0.012 nan 8.370 nan 0.000 0.476 115 S N 1.934 117.478 115.700 -0.260 0.000 2.545 115 S HA 0.225 4.695 4.470 0.000 0.000 0.275 115 S C -1.187 173.194 174.600 -0.364 0.000 1.299 115 S CA -1.150 56.814 58.200 -0.393 0.000 1.048 115 S CB 1.347 64.054 63.200 -0.821 0.000 0.938 115 S HN -0.022 nan 8.310 nan 0.000 0.496 116 P HA -0.001 nan 4.420 nan 0.000 0.229 116 P C 0.602 177.772 177.300 -0.217 0.000 1.160 116 P CA 0.616 63.602 63.100 -0.191 0.000 0.777 116 P CB 0.109 31.732 31.700 -0.129 0.000 0.814 117 R N -0.966 119.324 120.500 -0.350 0.000 2.313 117 R HA 0.014 4.354 4.340 0.000 0.000 0.199 117 R C 0.486 176.665 176.300 -0.201 0.000 0.958 117 R CA 0.435 56.365 56.100 -0.284 0.000 1.047 117 R CB -0.297 29.822 30.300 -0.303 0.000 0.955 117 R HN 0.363 nan 8.270 nan 0.000 0.481 118 H N -0.083 118.833 119.070 -0.257 0.000 2.490 118 H HA 0.262 4.818 4.556 0.000 0.000 0.285 118 H C 0.641 175.859 175.328 -0.184 0.000 1.127 118 H CA -0.042 55.818 56.048 -0.313 0.000 0.993 118 H CB 0.029 29.308 29.762 -0.804 0.000 1.653 118 H HN 0.217 nan 8.280 nan 0.000 0.557 119 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 119 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481