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 3do4_1_F DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.000 174.990 0.017 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.817 27.740 0.129 0.000 2.134 11 P HA 0.199 nan 4.420 nan 0.000 0.245 11 P C -0.189 177.024 177.300 -0.144 0.000 1.203 11 P CA 0.379 63.475 63.100 -0.008 0.000 0.792 11 P CB 0.293 32.063 31.700 0.116 0.000 0.997 12 L N -0.137 120.916 121.223 -0.282 0.000 2.518 12 L HA 0.495 4.835 4.340 -0.000 0.000 0.262 12 L C -0.918 175.843 176.870 -0.183 0.000 0.982 12 L CA -0.778 53.888 54.840 -0.290 0.000 0.873 12 L CB 1.333 43.017 42.059 -0.626 0.000 1.198 12 L HN -0.203 nan 8.230 nan 0.000 0.427 13 M N 4.443 123.959 119.600 -0.139 0.000 2.537 13 M HA 0.716 5.196 4.480 -0.000 0.000 0.324 13 M C -1.528 174.663 176.300 -0.182 0.000 1.187 13 M CA -0.696 54.474 55.300 -0.217 0.000 0.993 13 M CB 1.948 34.395 32.600 -0.255 0.000 1.666 13 M HN 0.390 nan 8.290 nan 0.000 0.461 14 V N 3.786 123.570 119.914 -0.216 0.000 2.588 14 V HA 0.524 4.643 4.120 -0.000 0.000 0.304 14 V C -0.794 175.193 176.094 -0.180 0.000 1.042 14 V CA -0.769 61.431 62.300 -0.168 0.000 0.877 14 V CB 1.968 33.703 31.823 -0.146 0.000 0.996 14 V HN 0.825 nan 8.190 nan 0.000 0.425 15 K N 3.499 123.814 120.400 -0.142 0.000 2.443 15 K HA 0.819 5.139 4.320 -0.000 0.000 0.252 15 K C -1.871 174.658 176.600 -0.119 0.000 0.933 15 K CA -0.486 55.724 56.287 -0.129 0.000 0.792 15 K CB 2.274 34.714 32.500 -0.101 0.000 1.185 15 K HN 0.487 nan 8.250 nan 0.000 0.425 16 V N 5.300 125.132 119.914 -0.137 0.000 2.531 16 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 16 V C -0.489 175.510 176.094 -0.158 0.000 1.034 16 V CA -0.930 61.271 62.300 -0.166 0.000 0.865 16 V CB 1.418 33.091 31.823 -0.250 0.000 0.995 16 V HN 0.675 nan 8.190 nan 0.000 0.424 17 L N 2.697 123.845 121.223 -0.124 0.000 2.303 17 L HA 0.724 5.064 4.340 -0.000 0.000 0.266 17 L C -0.814 176.008 176.870 -0.080 0.000 1.011 17 L CA -0.614 54.176 54.840 -0.084 0.000 0.818 17 L CB 2.224 44.267 42.059 -0.026 0.000 1.326 17 L HN 0.571 nan 8.230 nan 0.000 0.435 18 D N 0.426 120.814 120.400 -0.019 0.000 2.425 18 D HA 0.413 5.053 4.640 -0.000 0.000 0.240 18 D C 0.178 176.579 176.300 0.168 0.000 1.080 18 D CA -0.377 53.669 54.000 0.076 0.000 0.836 18 D CB 2.327 43.171 40.800 0.074 0.000 1.125 18 D HN 0.609 nan 8.370 nan 0.000 0.525 19 A N 3.252 126.216 122.820 0.240 0.000 2.169 19 A HA 0.065 4.385 4.320 -0.000 0.000 0.212 19 A C 1.842 179.536 177.584 0.183 0.000 1.153 19 A CA 0.379 52.522 52.037 0.176 0.000 0.756 19 A CB 0.207 19.302 19.000 0.159 0.000 0.813 19 A HN 0.466 nan 8.150 nan 0.000 0.471 20 V N -0.670 119.407 119.914 0.271 0.000 2.500 20 V HA -0.054 4.066 4.120 -0.000 0.000 0.243 20 V C 2.400 178.601 176.094 0.179 0.000 1.039 20 V CA 1.808 64.242 62.300 0.223 0.000 1.053 20 V CB -0.434 31.567 31.823 0.296 0.000 0.695 20 V HN 0.517 nan 8.190 nan 0.000 0.463 21 R N -0.499 120.119 120.500 0.196 0.000 2.282 21 R HA 0.333 4.672 4.340 -0.000 0.000 0.195 21 R C 1.231 177.591 176.300 0.101 0.000 0.909 21 R CA 0.677 56.862 56.100 0.142 0.000 1.039 21 R CB 0.739 31.132 30.300 0.154 0.000 1.015 21 R HN 0.501 nan 8.270 nan 0.000 0.513 22 G N 1.402 110.260 108.800 0.098 0.000 2.303 22 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.260 22 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.260 22 G C -0.314 174.617 174.900 0.052 0.000 1.106 22 G CA 0.281 45.421 45.100 0.067 0.000 0.900 22 G HN 0.400 nan 8.290 nan 0.000 0.495 23 S N -1.906 113.825 115.700 0.052 0.000 2.615 23 S HA 0.861 5.331 4.470 -0.000 0.000 0.269 23 S C -3.140 171.468 174.600 0.013 0.000 1.161 23 S CA -1.197 57.023 58.200 0.033 0.000 0.817 23 S CB 2.559 65.785 63.200 0.044 0.000 1.131 23 S HN 0.164 nan 8.310 nan 0.000 0.467 24 P HA 0.419 nan 4.420 nan 0.000 0.271 24 P C -1.039 176.231 177.300 -0.051 0.000 1.233 24 P CA -0.272 62.806 63.100 -0.036 0.000 0.789 24 P CB 0.193 31.875 31.700 -0.030 0.000 0.951 25 A N 2.500 125.229 122.820 -0.150 0.000 2.280 25 A HA 0.545 4.865 4.320 -0.000 0.000 0.320 25 A C 0.295 177.798 177.584 -0.135 0.000 1.366 25 A CA -0.721 51.148 52.037 -0.281 0.000 0.938 25 A CB -0.798 17.759 19.000 -0.738 0.000 1.157 25 A HN 0.522 nan 8.150 nan 0.000 0.536 26 I N -0.373 120.232 120.570 0.058 0.000 2.428 26 I HA 0.564 4.734 4.170 -0.000 0.000 0.296 26 I C 0.509 176.664 176.117 0.063 0.000 0.985 26 I CA -0.709 60.611 61.300 0.033 0.000 1.260 26 I CB 0.960 38.984 38.000 0.039 0.000 1.389 26 I HN 0.600 nan 8.210 nan 0.000 0.484 27 N N 2.354 121.059 118.700 0.009 0.000 2.776 27 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 27 N C -0.924 174.602 175.510 0.026 0.000 1.111 27 N CA 0.527 53.584 53.050 0.011 0.000 0.711 27 N CB -0.886 37.613 38.487 0.020 0.000 1.065 27 N HN 0.527 nan 8.380 nan 0.000 0.556 28 V N 0.669 120.571 119.914 -0.021 0.000 2.432 28 V HA 0.637 4.757 4.120 -0.000 0.000 0.271 28 V C 1.020 177.070 176.094 -0.073 0.000 1.046 28 V CA -0.276 61.995 62.300 -0.048 0.000 0.945 28 V CB 1.059 32.760 31.823 -0.203 0.000 0.992 28 V HN 0.402 nan 8.190 nan 0.000 0.471 29 A N 5.762 128.556 122.820 -0.043 0.000 2.440 29 A HA 0.589 4.909 4.320 -0.000 0.000 0.251 29 A C -0.351 177.161 177.584 -0.120 0.000 1.089 29 A CA -0.100 51.886 52.037 -0.086 0.000 0.779 29 A CB 0.338 19.341 19.000 0.004 0.000 1.022 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 4.555 124.317 119.914 -0.253 0.000 2.623 30 V HA 0.386 4.505 4.120 -0.000 0.000 0.304 30 V C -0.766 175.041 176.094 -0.478 0.000 1.054 30 V CA -0.611 61.541 62.300 -0.247 0.000 0.882 30 V CB 1.755 33.460 31.823 -0.196 0.000 1.002 30 V HN 0.946 nan 8.190 nan 0.000 0.424 31 H N 3.095 122.023 119.070 -0.237 0.000 2.727 31 H HA 0.552 5.108 4.556 -0.000 0.000 0.330 31 H C -0.939 173.983 175.328 -0.676 0.000 0.986 31 H CA -0.379 55.403 56.048 -0.444 0.000 1.251 31 H CB 2.314 31.801 29.762 -0.459 0.000 1.493 31 H HN 0.439 nan 8.280 nan 0.000 0.515 32 V N 4.610 124.233 119.914 -0.486 0.000 2.532 32 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 32 V C -0.247 175.595 176.094 -0.420 0.000 1.041 32 V CA -0.542 61.564 62.300 -0.323 0.000 0.926 32 V CB 0.935 32.809 31.823 0.084 0.000 0.992 32 V HN 0.489 nan 8.190 nan 0.000 0.457 33 F N 2.873 122.913 119.950 0.151 0.000 2.569 33 F HA 0.644 5.171 4.527 -0.000 0.000 0.312 33 F C 0.167 176.051 175.800 0.140 0.000 1.109 33 F CA -0.957 57.154 58.000 0.185 0.000 0.919 33 F CB 1.906 40.955 39.000 0.082 0.000 1.211 33 F HN 0.489 nan 8.300 nan 0.000 0.446 34 R N 2.573 123.221 120.500 0.246 0.000 2.407 34 R HA 0.450 4.790 4.340 -0.000 0.000 0.303 34 R C -0.922 175.404 176.300 0.043 0.000 0.981 34 R CA -0.899 55.066 56.100 -0.224 0.000 0.905 34 R CB 1.861 31.910 30.300 -0.418 0.000 1.099 34 R HN 0.764 nan 8.270 nan 0.000 0.459 35 K N 3.222 123.512 120.400 -0.183 0.000 2.349 35 K HA 0.286 4.606 4.320 -0.000 0.000 0.288 35 K C -0.585 175.809 176.600 -0.343 0.000 1.058 35 K CA -0.314 55.644 56.287 -0.549 0.000 0.953 35 K CB 1.053 32.896 32.500 -1.094 0.000 0.997 35 K HN 0.711 nan 8.250 nan 0.000 0.477 36 A N 3.647 126.310 122.820 -0.260 0.000 2.332 36 A HA 0.439 4.759 4.320 -0.000 0.000 0.258 36 A C 1.175 178.645 177.584 -0.190 0.000 1.087 36 A CA 0.191 52.129 52.037 -0.165 0.000 0.802 36 A CB 0.617 19.557 19.000 -0.100 0.000 1.042 36 A HN 1.001 nan 8.150 nan 0.000 0.489 37 A N 0.774 123.514 122.820 -0.133 0.000 1.933 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 37 A C 1.524 179.035 177.584 -0.121 0.000 1.175 37 A CA 1.793 53.756 52.037 -0.123 0.000 0.628 37 A CB -0.686 18.263 19.000 -0.085 0.000 0.814 37 A HN 0.922 nan 8.150 nan 0.000 0.444 38 D N -1.023 119.313 120.400 -0.108 0.000 2.407 38 D HA -0.131 4.508 4.640 -0.000 0.000 0.234 38 D C -0.236 175.982 176.300 -0.137 0.000 1.029 38 D CA 1.121 55.060 54.000 -0.102 0.000 0.937 38 D CB -0.551 40.202 40.800 -0.079 0.000 0.882 38 D HN 0.383 nan 8.370 nan 0.000 0.531 39 D N -0.201 120.085 120.400 -0.191 0.000 2.775 39 D HA -0.136 4.503 4.640 -0.000 0.000 0.235 39 D C -0.798 175.300 176.300 -0.336 0.000 1.120 39 D CA 1.366 55.206 54.000 -0.267 0.000 0.708 39 D CB -1.246 39.434 40.800 -0.200 0.000 1.084 39 D HN 0.554 nan 8.370 nan 0.000 0.434 40 T N -3.774 110.570 114.554 -0.350 0.000 2.883 40 T HA 0.631 4.981 4.350 -0.000 0.000 0.296 40 T C -0.460 174.035 174.700 -0.342 0.000 1.117 40 T CA -0.969 60.930 62.100 -0.336 0.000 1.006 40 T CB 0.869 69.647 68.868 -0.152 0.000 1.191 40 T HN 0.183 nan 8.240 nan 0.000 0.508 41 W N 1.422 122.642 121.300 -0.133 0.000 2.357 41 W HA 0.526 5.186 4.660 -0.000 0.000 0.317 41 W C 0.128 176.585 176.519 -0.105 0.000 1.101 41 W CA -0.459 56.797 57.345 -0.149 0.000 1.380 41 W CB 0.769 30.042 29.460 -0.312 0.000 1.266 41 W HN 0.479 nan 8.180 nan 0.000 0.419 42 E N 4.767 125.127 120.200 0.266 0.000 2.197 42 E HA 0.295 4.645 4.350 -0.000 0.000 0.281 42 E C -2.138 174.735 176.600 0.456 0.000 0.995 42 E CA -3.032 53.520 56.400 0.253 0.000 0.808 42 E CB 0.623 30.422 29.700 0.164 0.000 1.093 42 E HN -0.011 nan 8.360 nan 0.000 0.394 43 P HA -0.154 nan 4.420 nan 0.000 0.260 43 P C -0.330 177.184 177.300 0.357 0.000 1.147 43 P CA 0.840 64.224 63.100 0.473 0.000 0.758 43 P CB 0.150 32.022 31.700 0.287 0.000 0.744 44 F N 3.630 123.663 119.950 0.138 0.000 2.658 44 F HA 0.571 5.098 4.527 -0.000 0.000 0.293 44 F C 0.234 176.071 175.800 0.060 0.000 0.986 44 F CA 0.774 58.847 58.000 0.123 0.000 1.182 44 F CB 0.566 39.682 39.000 0.195 0.000 0.965 44 F HN 0.409 nan 8.300 nan 0.000 0.659 45 A N -0.234 122.555 122.820 -0.052 0.000 2.483 45 A HA 0.664 4.984 4.320 -0.000 0.000 0.294 45 A C -1.027 176.480 177.584 -0.129 0.000 1.077 45 A CA 0.095 52.032 52.037 -0.168 0.000 0.633 45 A CB 0.500 19.386 19.000 -0.191 0.000 1.318 45 A HN 0.699 nan 8.150 nan 0.000 0.455 46 S N -1.466 114.136 115.700 -0.164 0.000 2.683 46 S HA 0.751 5.221 4.470 -0.000 0.000 0.278 46 S C -0.495 173.968 174.600 -0.229 0.000 1.059 46 S CA 0.792 58.839 58.200 -0.256 0.000 0.847 46 S CB 0.642 63.710 63.200 -0.219 0.000 1.078 46 S HN 2.982 nan 8.310 nan 0.000 0.456 47 G N 1.848 110.473 108.800 -0.291 0.000 2.315 47 G HA2 0.480 4.439 3.960 -0.000 0.000 0.294 47 G HA3 0.480 4.439 3.960 -0.000 0.000 0.294 47 G C -2.422 172.362 174.900 -0.193 0.000 1.300 47 G CA -0.786 44.197 45.100 -0.193 0.000 0.843 47 G HN 0.690 nan 8.290 nan 0.000 0.527 48 K N 0.568 120.890 120.400 -0.130 0.000 2.427 48 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 48 K C 0.122 176.666 176.600 -0.093 0.000 0.931 48 K CA -0.659 55.564 56.287 -0.106 0.000 0.793 48 K CB 2.157 34.614 32.500 -0.070 0.000 1.211 48 K HN 0.876 nan 8.250 nan 0.000 0.426 49 T N -0.648 113.847 114.554 -0.100 0.000 2.932 49 T HA 0.053 4.403 4.350 -0.000 0.000 0.312 49 T C 0.912 175.576 174.700 -0.059 0.000 1.071 49 T CA -0.494 61.549 62.100 -0.096 0.000 1.128 49 T CB 0.744 69.539 68.868 -0.121 0.000 0.984 49 T HN 0.584 nan 8.240 nan 0.000 0.549 50 S N 1.352 117.024 115.700 -0.046 0.000 2.481 50 S HA 0.241 4.711 4.470 -0.000 0.000 0.267 50 S C 1.272 175.861 174.600 -0.018 0.000 1.174 50 S CA -0.237 57.950 58.200 -0.022 0.000 1.027 50 S CB 0.120 63.319 63.200 -0.002 0.000 1.117 50 S HN 0.856 nan 8.310 nan 0.000 0.495 51 E N 0.752 120.948 120.200 -0.007 0.000 2.208 51 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 51 E C 1.596 178.194 176.600 -0.004 0.000 0.988 51 E CA 1.141 57.539 56.400 -0.003 0.000 0.828 51 E CB -0.332 29.367 29.700 -0.000 0.000 0.763 51 E HN 0.677 nan 8.360 nan 0.000 0.478 52 S N -0.953 114.745 115.700 -0.003 0.000 2.743 52 S HA 0.241 4.711 4.470 -0.000 0.000 0.230 52 S C 1.476 176.061 174.600 -0.025 0.000 0.950 52 S CA 0.157 58.354 58.200 -0.005 0.000 0.976 52 S CB -0.251 62.955 63.200 0.011 0.000 0.779 52 S HN 0.437 nan 8.310 nan 0.000 0.487 53 G N 0.361 109.135 108.800 -0.043 0.000 2.200 53 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 53 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 53 G C -0.122 174.720 174.900 -0.096 0.000 0.993 53 G CA 0.754 45.806 45.100 -0.080 0.000 0.701 53 G HN 0.640 nan 8.290 nan 0.000 0.524 54 E N -1.247 118.906 120.200 -0.077 0.000 2.227 54 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 54 E C -0.582 175.923 176.600 -0.158 0.000 0.990 54 E CA -0.984 55.339 56.400 -0.128 0.000 0.856 54 E CB 1.565 31.218 29.700 -0.078 0.000 1.159 54 E HN 0.153 nan 8.360 nan 0.000 0.401 55 L N 3.035 124.095 121.223 -0.271 0.000 2.372 55 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 55 L C -1.376 175.275 176.870 -0.366 0.000 0.988 55 L CA -0.290 54.412 54.840 -0.230 0.000 0.833 55 L CB 0.887 42.837 42.059 -0.181 0.000 1.236 55 L HN 0.578 nan 8.230 nan 0.000 0.410 56 H N 3.007 122.036 119.070 -0.068 0.000 2.676 56 H HA 0.541 5.097 4.556 -0.000 0.000 0.352 56 H C 0.373 175.661 175.328 -0.066 0.000 1.193 56 H CA -0.087 55.922 56.048 -0.065 0.000 1.243 56 H CB 1.878 31.609 29.762 -0.053 0.000 1.751 56 H HN 0.774 nan 8.280 nan 0.000 0.567 57 G N 1.274 110.131 108.800 0.096 0.000 2.372 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.297 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.297 57 G C 0.456 175.340 174.900 -0.026 0.000 1.005 57 G CA 0.579 45.691 45.100 0.020 0.000 1.173 57 G HN 0.391 nan 8.290 nan 0.000 0.511 58 L N 0.568 121.762 121.223 -0.047 0.000 2.470 58 L HA 0.309 4.649 4.340 -0.000 0.000 0.219 58 L C 2.091 178.916 176.870 -0.075 0.000 1.071 58 L CA 1.764 56.561 54.840 -0.072 0.000 0.850 58 L CB -0.067 41.943 42.059 -0.082 0.000 1.040 58 L HN 0.574 nan 8.230 nan 0.000 0.475 59 T N -0.133 114.395 114.554 -0.042 0.000 2.751 59 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 59 T C 0.456 175.094 174.700 -0.104 0.000 0.919 59 T CA -0.176 61.942 62.100 0.029 0.000 1.136 59 T CB 0.426 69.351 68.868 0.094 0.000 0.875 59 T HN 0.356 nan 8.240 nan 0.000 0.532 60 A N 4.668 127.236 122.820 -0.421 0.000 2.496 60 A HA 0.363 4.683 4.320 -0.000 0.000 0.278 60 A C 1.067 178.577 177.584 -0.123 0.000 1.137 60 A CA -0.401 51.440 52.037 -0.327 0.000 0.805 60 A CB -0.678 18.019 19.000 -0.504 0.000 1.077 60 A HN 0.982 nan 8.150 nan 0.000 0.513 61 E N 1.154 121.325 120.200 -0.049 0.000 3.548 61 E HA -0.289 4.061 4.350 -0.000 0.000 0.311 61 E C 0.689 177.332 176.600 0.073 0.000 1.526 61 E CA 1.824 58.231 56.400 0.011 0.000 2.079 61 E CB -0.678 29.027 29.700 0.008 0.000 1.934 61 E HN 0.984 nan 8.360 nan 0.000 0.458 62 E N 1.637 121.888 120.200 0.084 0.000 2.441 62 E HA 0.062 4.412 4.350 -0.000 0.000 0.210 62 E C 0.856 177.564 176.600 0.181 0.000 1.306 62 E CA 0.489 56.962 56.400 0.121 0.000 1.307 62 E CB -0.208 29.545 29.700 0.088 0.000 1.297 62 E HN 0.325 nan 8.360 nan 0.000 0.440 63 E N 0.015 120.371 120.200 0.260 0.000 2.431 63 E HA 0.011 4.360 4.350 -0.000 0.000 0.200 63 E C -0.111 176.850 176.600 0.601 0.000 0.995 63 E CA -0.308 56.332 56.400 0.399 0.000 0.915 63 E CB 0.182 30.123 29.700 0.401 0.000 0.930 63 E HN 0.302 nan 8.360 nan 0.000 0.496 64 F N 3.171 123.357 119.950 0.395 0.000 2.575 64 F HA -0.011 4.516 4.527 0.000 0.000 0.380 64 F C 0.416 176.329 175.800 0.187 0.000 1.153 64 F CA -0.697 57.471 58.000 0.280 0.000 1.360 64 F CB -0.901 38.216 39.000 0.195 0.000 1.722 64 F HN -0.305 nan 8.300 nan 0.000 0.647 65 V N -0.545 119.415 119.914 0.077 0.000 3.441 65 V HA 0.123 4.243 4.120 -0.000 0.000 0.300 65 V C 1.027 177.019 176.094 -0.171 0.000 1.091 65 V CA -1.240 61.039 62.300 -0.035 0.000 1.099 65 V CB 0.330 32.167 31.823 0.022 0.000 1.138 65 V HN 0.336 nan 8.190 nan 0.000 0.471 66 E N 0.681 120.812 120.200 -0.114 0.000 2.459 66 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 66 E C 0.118 176.670 176.600 -0.079 0.000 1.055 66 E CA 1.322 57.665 56.400 -0.096 0.000 0.957 66 E CB 0.586 30.255 29.700 -0.052 0.000 0.952 66 E HN 1.360 nan 8.360 nan 0.000 0.448 67 G N 2.138 110.896 108.800 -0.071 0.000 2.353 67 G HA2 0.101 4.061 3.960 -0.000 0.000 0.308 67 G HA3 0.101 4.061 3.960 -0.000 0.000 0.308 67 G C -0.958 173.797 174.900 -0.242 0.000 1.418 67 G CA -0.618 44.364 45.100 -0.197 0.000 0.966 67 G HN 0.474 nan 8.290 nan 0.000 0.638 68 I N 0.815 121.196 120.570 -0.315 0.000 2.371 68 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 68 I C -0.511 175.422 176.117 -0.308 0.000 1.028 68 I CA -0.407 60.770 61.300 -0.206 0.000 1.345 68 I CB 0.639 38.581 38.000 -0.097 0.000 1.407 68 I HN 0.372 nan 8.210 nan 0.000 0.501 69 Y N 4.886 124.987 120.300 -0.332 0.000 2.468 69 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 69 Y C 0.032 175.672 175.900 -0.433 0.000 1.021 69 Y CA -0.848 56.979 58.100 -0.456 0.000 1.079 69 Y CB 1.948 39.803 38.460 -1.009 0.000 1.226 69 Y HN 0.438 nan 8.280 nan 0.000 0.460 70 K N 1.638 121.905 120.400 -0.221 0.000 2.463 70 K HA 0.715 5.035 4.320 -0.000 0.000 0.255 70 K C -2.198 174.343 176.600 -0.098 0.000 0.942 70 K CA -0.570 55.536 56.287 -0.302 0.000 0.814 70 K CB 1.352 33.309 32.500 -0.905 0.000 1.122 70 K HN 0.500 nan 8.250 nan 0.000 0.425 71 V N 4.039 123.965 119.914 0.020 0.000 2.347 71 V HA 0.290 4.410 4.120 -0.000 0.000 0.280 71 V C -0.515 175.557 176.094 -0.036 0.000 1.021 71 V CA -0.575 61.728 62.300 0.005 0.000 0.847 71 V CB 1.179 33.068 31.823 0.110 0.000 0.990 71 V HN 0.867 nan 8.190 nan 0.000 0.444 72 E N 5.109 125.262 120.200 -0.080 0.000 2.158 72 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 72 E C -1.188 175.380 176.600 -0.052 0.000 0.911 72 E CA -0.644 55.717 56.400 -0.065 0.000 0.767 72 E CB 1.419 31.079 29.700 -0.066 0.000 1.120 72 E HN 0.638 nan 8.360 nan 0.000 0.405 73 I N 3.572 124.106 120.570 -0.061 0.000 2.321 73 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 73 I C -0.117 175.993 176.117 -0.012 0.000 0.998 73 I CA -0.676 60.581 61.300 -0.071 0.000 1.227 73 I CB 1.267 39.185 38.000 -0.137 0.000 1.368 73 I HN 0.471 nan 8.210 nan 0.000 0.466 74 D N 5.173 125.584 120.400 0.019 0.000 2.470 74 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 74 D C 1.341 177.673 176.300 0.052 0.000 1.196 74 D CA -0.093 53.950 54.000 0.073 0.000 0.979 74 D CB 0.747 41.605 40.800 0.096 0.000 1.059 74 D HN 0.679 nan 8.370 nan 0.000 0.515 75 T N 0.198 114.786 114.554 0.056 0.000 3.014 75 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 75 T C 1.738 176.578 174.700 0.232 0.000 1.078 75 T CA 0.471 62.610 62.100 0.066 0.000 1.135 75 T CB 0.153 69.080 68.868 0.099 0.000 0.895 75 T HN 0.243 nan 8.240 nan 0.000 0.480 76 K N 1.332 121.864 120.400 0.221 0.000 2.026 76 K HA -0.095 4.224 4.320 -0.000 0.000 0.208 76 K C 2.513 179.224 176.600 0.185 0.000 1.048 76 K CA 1.611 58.036 56.287 0.231 0.000 0.929 76 K CB -0.326 32.258 32.500 0.140 0.000 0.713 76 K HN 0.388 nan 8.250 nan 0.000 0.439 77 S N 0.336 116.113 115.700 0.128 0.000 2.359 77 S HA -0.205 4.264 4.470 -0.000 0.000 0.224 77 S C 1.684 176.312 174.600 0.047 0.000 1.035 77 S CA 1.445 59.695 58.200 0.082 0.000 1.018 77 S CB -0.671 62.570 63.200 0.068 0.000 0.876 77 S HN 0.442 nan 8.310 nan 0.000 0.448 78 Y N 0.973 121.224 120.300 -0.081 0.000 2.114 78 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 78 Y C 1.843 177.614 175.900 -0.216 0.000 1.165 78 Y CA 1.603 59.573 58.100 -0.218 0.000 1.148 78 Y CB -0.471 37.763 38.460 -0.376 0.000 0.972 78 Y HN 0.283 nan 8.280 nan 0.000 0.504 79 W N 0.262 121.606 121.300 0.073 0.000 2.584 79 W HA 0.019 4.679 4.660 -0.000 0.000 0.264 79 W C 2.311 178.796 176.519 -0.056 0.000 1.264 79 W CA 0.605 57.947 57.345 -0.005 0.000 1.306 79 W CB 0.030 29.562 29.460 0.119 0.000 1.110 79 W HN -0.100 nan 8.180 nan 0.000 0.606 80 K N 0.057 120.548 120.400 0.153 0.000 2.137 80 K HA 0.044 4.363 4.320 -0.000 0.000 0.202 80 K C 2.151 178.759 176.600 0.014 0.000 1.052 80 K CA 0.892 57.232 56.287 0.090 0.000 0.961 80 K CB -0.280 32.267 32.500 0.079 0.000 0.741 80 K HN 0.006 nan 8.250 nan 0.000 0.452 81 A N 0.864 123.651 122.820 -0.055 0.000 2.234 81 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 81 A C 1.439 178.960 177.584 -0.105 0.000 1.167 81 A CA 1.101 53.081 52.037 -0.095 0.000 0.698 81 A CB -0.347 18.569 19.000 -0.139 0.000 0.779 81 A HN 0.210 nan 8.150 nan 0.000 0.475 82 L N -2.264 118.911 121.223 -0.081 0.000 3.069 82 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 82 L C 1.340 178.226 176.870 0.026 0.000 1.201 82 L CA 0.285 55.096 54.840 -0.049 0.000 1.015 82 L CB 0.178 42.207 42.059 -0.051 0.000 1.371 82 L HN 0.421 nan 8.230 nan 0.000 0.574 83 G N 1.271 110.090 108.800 0.033 0.000 2.155 83 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 83 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 83 G C 0.055 175.002 174.900 0.078 0.000 0.983 83 G CA 0.211 45.341 45.100 0.050 0.000 0.676 83 G HN 0.304 nan 8.290 nan 0.000 0.528 84 I N 0.478 121.124 120.570 0.127 0.000 2.498 84 I HA 0.523 4.693 4.170 -0.000 0.000 0.301 84 I C 0.446 176.634 176.117 0.119 0.000 0.984 84 I CA -0.635 60.744 61.300 0.131 0.000 1.204 84 I CB 2.103 40.221 38.000 0.195 0.000 1.362 84 I HN 0.010 nan 8.210 nan 0.000 0.471 85 S N 6.208 121.954 115.700 0.076 0.000 2.488 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.310 85 S C -2.208 172.396 174.600 0.006 0.000 1.093 85 S CA -1.245 56.992 58.200 0.061 0.000 1.129 85 S CB 0.341 63.579 63.200 0.062 0.000 0.989 85 S HN 0.336 nan 8.310 nan 0.000 0.479 86 P HA 0.262 nan 4.420 nan 0.000 0.278 86 P C 0.611 177.723 177.300 -0.312 0.000 1.266 86 P CA -0.673 62.315 63.100 -0.187 0.000 0.807 86 P CB 0.619 32.332 31.700 0.022 0.000 1.094 87 F N 0.569 120.081 119.950 -0.731 0.000 2.098 87 F HA -0.034 4.492 4.527 -0.000 0.000 0.294 87 F C 1.053 176.577 175.800 -0.461 0.000 1.107 87 F CA 1.243 58.760 58.000 -0.806 0.000 1.234 87 F CB -0.619 37.672 39.000 -1.181 0.000 1.002 87 F HN 0.303 nan 8.300 nan 0.000 0.472 88 H N 0.029 119.020 119.070 -0.131 0.000 2.505 88 H HA 0.206 4.762 4.556 -0.000 0.000 0.355 88 H C 1.108 176.344 175.328 -0.154 0.000 1.179 88 H CA -0.187 55.788 56.048 -0.122 0.000 1.343 88 H CB 0.680 30.526 29.762 0.140 0.000 1.501 88 H HN 0.059 nan 8.280 nan 0.000 0.569 89 E N 1.021 121.137 120.200 -0.139 0.000 2.250 89 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 89 E C 0.289 176.873 176.600 -0.027 0.000 0.986 89 E CA 0.740 57.048 56.400 -0.153 0.000 0.849 89 E CB 0.368 29.895 29.700 -0.288 0.000 0.797 89 E HN 0.740 nan 8.360 nan 0.000 0.482 90 H N -2.471 116.640 119.070 0.069 0.000 2.863 90 H HA 0.625 5.180 4.556 -0.000 0.000 0.274 90 H C -1.411 173.859 175.328 -0.096 0.000 1.457 90 H CA -0.941 55.106 56.048 -0.001 0.000 1.151 90 H CB 0.940 30.702 29.762 0.001 0.000 1.844 90 H HN -0.065 nan 8.280 nan 0.000 0.562 91 A N 1.208 124.010 122.820 -0.031 0.000 2.340 91 A HA 0.434 4.754 4.320 -0.000 0.000 0.297 91 A C -0.719 176.837 177.584 -0.047 0.000 1.195 91 A CA -0.597 51.236 52.037 -0.340 0.000 0.769 91 A CB 0.838 19.360 19.000 -0.798 0.000 1.163 91 A HN 0.573 nan 8.150 nan 0.000 0.472 92 E N 1.178 121.439 120.200 0.103 0.000 2.174 92 E HA 0.487 4.837 4.350 -0.000 0.000 0.282 92 E C -0.965 175.692 176.600 0.095 0.000 0.992 92 E CA -0.447 55.992 56.400 0.065 0.000 0.803 92 E CB 2.038 31.776 29.700 0.062 0.000 1.090 92 E HN 0.394 nan 8.360 nan 0.000 0.396 93 V N 4.334 124.302 119.914 0.089 0.000 2.357 93 V HA 0.255 4.375 4.120 -0.000 0.000 0.284 93 V C -0.397 175.838 176.094 0.234 0.000 1.018 93 V CA -0.804 61.595 62.300 0.165 0.000 0.841 93 V CB 1.428 33.340 31.823 0.148 0.000 0.991 93 V HN 0.402 nan 8.190 nan 0.000 0.437 94 V N 6.843 126.895 119.914 0.231 0.000 2.370 94 V HA 0.665 4.785 4.120 -0.000 0.000 0.283 94 V C -0.460 175.857 176.094 0.372 0.000 1.023 94 V CA -0.442 61.992 62.300 0.223 0.000 0.857 94 V CB 0.928 32.848 31.823 0.162 0.000 0.985 94 V HN 0.795 nan 8.190 nan 0.000 0.443 95 F N 1.065 121.079 119.950 0.106 0.000 2.619 95 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 95 F C -0.136 175.720 175.800 0.093 0.000 1.097 95 F CA -1.106 56.938 58.000 0.074 0.000 0.953 95 F CB 0.902 39.904 39.000 0.004 0.000 1.287 95 F HN 0.244 nan 8.300 nan 0.000 0.446 96 T N 2.329 116.995 114.554 0.186 0.000 2.870 96 T HA 0.610 4.960 4.350 -0.000 0.000 0.300 96 T C 0.043 174.822 174.700 0.132 0.000 0.989 96 T CA 0.147 62.300 62.100 0.089 0.000 1.139 96 T CB 0.742 69.658 68.868 0.080 0.000 0.920 96 T HN 0.924 nan 8.240 nan 0.000 0.537 97 A N 3.606 126.443 122.820 0.029 0.000 2.337 97 A HA 0.637 4.957 4.320 -0.000 0.000 0.329 97 A C 0.674 178.231 177.584 -0.045 0.000 1.146 97 A CA -0.933 51.035 52.037 -0.115 0.000 0.800 97 A CB 0.373 19.100 19.000 -0.455 0.000 1.220 97 A HN 0.878 nan 8.150 nan 0.000 0.472 98 N N 1.012 119.789 118.700 0.128 0.000 2.725 98 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 98 N C 0.392 175.920 175.510 0.029 0.000 1.103 98 N CA 1.201 54.288 53.050 0.062 0.000 0.707 98 N CB -0.682 37.732 38.487 -0.122 0.000 1.043 98 N HN 0.956 nan 8.380 nan 0.000 0.553 99 D N -0.765 119.671 120.400 0.061 0.000 2.194 99 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 99 D C 0.351 176.674 176.300 0.038 0.000 0.964 99 D CA 0.735 54.758 54.000 0.037 0.000 0.846 99 D CB -0.159 40.664 40.800 0.039 0.000 0.962 99 D HN 0.088 nan 8.370 nan 0.000 0.490 100 S N 0.164 115.896 115.700 0.054 0.000 2.438 100 S HA 0.547 5.017 4.470 -0.000 0.000 0.227 100 S C 0.172 174.793 174.600 0.036 0.000 1.265 100 S CA 0.004 58.228 58.200 0.040 0.000 1.265 100 S CB 0.277 63.503 63.200 0.042 0.000 0.987 100 S HN 0.751 nan 8.310 nan 0.000 0.502 101 G N 2.912 111.731 108.800 0.031 0.000 2.722 101 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 101 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 101 G C -3.193 171.729 174.900 0.038 0.000 1.282 101 G CA -1.455 43.661 45.100 0.027 0.000 0.817 101 G HN 0.271 nan 8.290 nan 0.000 0.605 102 P HA 0.136 nan 4.420 nan 0.000 0.263 102 P C 0.234 177.548 177.300 0.024 0.000 1.168 102 P CA 0.451 63.585 63.100 0.056 0.000 0.759 102 P CB 0.381 32.119 31.700 0.062 0.000 0.782 103 R N 2.438 122.935 120.500 -0.004 0.000 2.869 103 R HA 0.511 4.851 4.340 -0.000 0.000 0.263 103 R C -0.056 176.134 176.300 -0.184 0.000 1.066 103 R CA -1.036 54.958 56.100 -0.178 0.000 0.960 103 R CB 1.484 31.543 30.300 -0.401 0.000 1.221 103 R HN 0.421 nan 8.270 nan 0.000 0.474 104 R N 0.732 121.088 120.500 -0.240 0.000 2.346 104 R HA 0.376 4.716 4.340 -0.000 0.000 0.311 104 R C -0.854 175.250 176.300 -0.327 0.000 0.983 104 R CA -0.393 55.614 56.100 -0.156 0.000 0.880 104 R CB 0.932 31.194 30.300 -0.064 0.000 1.100 104 R HN 0.442 nan 8.270 nan 0.000 0.453 105 Y N 0.812 121.119 120.300 0.012 0.000 2.331 105 Y HA 0.247 4.797 4.550 -0.000 0.000 0.338 105 Y C 0.266 176.094 175.900 -0.119 0.000 0.976 105 Y CA -0.548 57.516 58.100 -0.061 0.000 1.137 105 Y CB 2.067 40.503 38.460 -0.039 0.000 1.172 105 Y HN 0.423 nan 8.280 nan 0.000 0.478 106 T N 5.352 119.903 114.554 -0.005 0.000 2.771 106 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 106 T C -0.234 174.415 174.700 -0.085 0.000 0.982 106 T CA -0.512 61.556 62.100 -0.054 0.000 0.978 106 T CB 0.560 69.395 68.868 -0.055 0.000 0.930 106 T HN 0.406 nan 8.240 nan 0.000 0.447 107 I N 3.102 123.607 120.570 -0.110 0.000 2.330 107 I HA 0.508 4.678 4.170 -0.000 0.000 0.286 107 I C 0.328 176.390 176.117 -0.091 0.000 1.025 107 I CA -0.672 60.556 61.300 -0.121 0.000 1.197 107 I CB 0.900 38.817 38.000 -0.138 0.000 1.358 107 I HN 0.669 nan 8.210 nan 0.000 0.467 108 A N 5.630 128.410 122.820 -0.068 0.000 2.305 108 A HA 0.895 5.215 4.320 -0.000 0.000 0.322 108 A C -0.340 177.225 177.584 -0.031 0.000 1.187 108 A CA -0.429 51.576 52.037 -0.054 0.000 0.825 108 A CB 1.034 20.011 19.000 -0.038 0.000 1.164 108 A HN 0.737 nan 8.150 nan 0.000 0.498 109 A N 2.050 124.847 122.820 -0.038 0.000 2.343 109 A HA 0.648 4.968 4.320 -0.000 0.000 0.308 109 A C -1.072 176.509 177.584 -0.004 0.000 1.092 109 A CA -0.421 51.610 52.037 -0.009 0.000 0.751 109 A CB 0.971 19.931 19.000 -0.066 0.000 1.203 109 A HN 1.560 nan 8.150 nan 0.000 0.452 110 L N 3.439 124.697 121.223 0.058 0.000 2.313 110 L HA 0.750 5.090 4.340 -0.000 0.000 0.283 110 L C -1.315 175.647 176.870 0.154 0.000 1.013 110 L CA -0.267 54.616 54.840 0.071 0.000 0.816 110 L CB 1.092 43.194 42.059 0.070 0.000 1.236 110 L HN 0.607 nan 8.230 nan 0.000 0.419 111 L N 4.492 125.823 121.223 0.181 0.000 2.322 111 L HA 0.670 5.009 4.340 -0.000 0.000 0.281 111 L C -0.084 177.139 176.870 0.588 0.000 1.014 111 L CA -0.386 54.682 54.840 0.380 0.000 0.815 111 L CB 1.770 44.010 42.059 0.302 0.000 1.247 111 L HN 0.620 nan 8.230 nan 0.000 0.421 112 S N 1.998 117.978 115.700 0.466 0.000 2.599 112 S HA 0.468 4.938 4.470 -0.000 0.000 0.294 112 S C -1.972 172.479 174.600 -0.248 0.000 1.094 112 S CA -1.040 57.246 58.200 0.144 0.000 0.931 112 S CB 2.451 65.714 63.200 0.105 0.000 1.093 112 S HN 0.359 nan 8.310 nan 0.000 0.488 113 P HA -0.089 nan 4.420 nan 0.000 0.216 113 P C 0.087 177.255 177.300 -0.220 0.000 1.153 113 P CA 1.443 64.074 63.100 -0.782 0.000 0.858 113 P CB 0.064 31.442 31.700 -0.537 0.000 0.789 114 Y N -1.603 118.645 120.300 -0.085 0.000 2.658 114 Y HA 0.481 5.031 4.550 -0.000 0.000 0.276 114 Y C 0.546 176.513 175.900 0.112 0.000 1.167 114 Y CA -0.013 58.092 58.100 0.007 0.000 1.230 114 Y CB 0.368 38.761 38.460 -0.111 0.000 1.144 114 Y HN -0.169 nan 8.280 nan 0.000 0.529 115 S N 0.098 115.991 115.700 0.322 0.000 2.556 115 S HA 0.577 5.047 4.470 -0.000 0.000 0.280 115 S C -1.665 173.091 174.600 0.260 0.000 1.141 115 S CA -0.584 57.758 58.200 0.237 0.000 0.883 115 S CB 0.492 63.762 63.200 0.117 0.000 1.103 115 S HN 0.229 nan 8.310 nan 0.000 0.453 116 Y N 0.300 120.619 120.300 0.032 0.000 2.655 116 Y HA 0.870 5.420 4.550 -0.000 0.000 0.336 116 Y C -0.679 175.217 175.900 -0.006 0.000 1.154 116 Y CA -0.938 57.167 58.100 0.008 0.000 1.055 116 Y CB 1.181 39.615 38.460 -0.044 0.000 1.295 116 Y HN 0.567 nan 8.280 nan 0.000 0.465 117 S N 0.698 116.520 115.700 0.203 0.000 2.547 117 S HA 0.709 5.179 4.470 -0.000 0.000 0.281 117 S C -1.536 173.165 174.600 0.168 0.000 1.118 117 S CA -0.261 57.989 58.200 0.083 0.000 0.947 117 S CB 1.824 65.053 63.200 0.049 0.000 1.053 117 S HN 1.037 nan 8.310 nan 0.000 0.482 118 T N 2.624 117.249 114.554 0.119 0.000 2.912 118 T HA 0.754 5.103 4.350 -0.000 0.000 0.299 118 T C -1.484 173.237 174.700 0.035 0.000 1.052 118 T CA -0.202 61.956 62.100 0.097 0.000 0.996 118 T CB 1.504 70.465 68.868 0.154 0.000 1.070 118 T HN 0.690 nan 8.240 nan 0.000 0.465 119 T N 2.616 117.172 114.554 0.003 0.000 2.933 119 T HA 0.739 5.089 4.350 -0.000 0.000 0.305 119 T C -0.881 173.790 174.700 -0.048 0.000 1.092 119 T CA -0.718 61.372 62.100 -0.017 0.000 1.008 119 T CB 1.640 70.501 68.868 -0.013 0.000 1.102 119 T HN 0.827 nan 8.240 nan 0.000 0.469 120 A N 2.137 124.922 122.820 -0.058 0.000 2.276 120 A HA 0.716 5.036 4.320 -0.000 0.000 0.316 120 A C -0.340 177.219 177.584 -0.041 0.000 1.229 120 A CA -0.638 51.350 52.037 -0.081 0.000 0.851 120 A CB 0.521 19.458 19.000 -0.105 0.000 1.165 120 A HN 0.710 nan 8.150 nan 0.000 0.513 121 V N 4.329 124.217 119.914 -0.042 0.000 2.294 121 V HA 0.253 4.372 4.120 -0.000 0.000 0.272 121 V C -0.153 175.902 176.094 -0.066 0.000 1.027 121 V CA -0.449 61.826 62.300 -0.043 0.000 0.823 121 V CB 0.969 32.768 31.823 -0.041 0.000 1.030 121 V HN 0.601 nan 8.190 nan 0.000 0.457 122 V N 4.996 124.861 119.914 -0.080 0.000 2.383 122 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 122 V C 0.597 176.597 176.094 -0.156 0.000 1.036 122 V CA -0.171 62.015 62.300 -0.191 0.000 0.889 122 V CB 1.431 33.162 31.823 -0.152 0.000 0.985 122 V HN 0.981 nan 8.190 nan 0.000 0.459 123 T N 1.090 115.532 114.554 -0.186 0.000 2.924 123 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 123 T C -0.517 174.109 174.700 -0.124 0.000 1.045 123 T CA -0.899 61.130 62.100 -0.119 0.000 1.015 123 T CB 2.031 70.850 68.868 -0.081 0.000 1.103 123 T HN 0.422 nan 8.240 nan 0.000 0.496 124 N N 2.066 120.720 118.700 -0.077 0.000 2.419 124 N HA 0.453 5.193 4.740 -0.000 0.000 0.277 124 N C -2.091 173.396 175.510 -0.038 0.000 1.006 124 N CA -1.214 51.800 53.050 -0.059 0.000 0.923 124 N CB 0.613 39.077 38.487 -0.040 0.000 1.140 124 N HN 0.536 nan 8.380 nan 0.000 0.488 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.704 31.700 0.006 0.000 0.726