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 3m1o_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 175.016 174.990 0.044 0.000 1.270 10 C CA 0.000 59.044 59.018 0.044 0.000 1.963 10 C CB 0.000 27.791 27.740 0.085 0.000 2.134 11 P HA 0.174 nan 4.420 nan 0.000 0.251 11 P C -0.109 177.211 177.300 0.033 0.000 1.223 11 P CA 0.320 63.489 63.100 0.116 0.000 0.796 11 P CB 0.501 32.375 31.700 0.290 0.000 1.068 12 L N 0.384 121.520 121.223 -0.145 0.000 2.439 12 L HA 0.544 4.883 4.340 -0.002 0.000 0.270 12 L C -1.202 175.584 176.870 -0.141 0.000 0.972 12 L CA -0.798 53.927 54.840 -0.192 0.000 0.836 12 L CB 1.845 43.598 42.059 -0.510 0.000 1.255 12 L HN -0.239 nan 8.230 nan 0.000 0.404 13 M N 4.711 124.241 119.600 -0.115 0.000 2.501 13 M HA 0.706 5.184 4.480 -0.002 0.000 0.293 13 M C -1.313 174.884 176.300 -0.172 0.000 1.192 13 M CA -0.752 54.431 55.300 -0.196 0.000 0.886 13 M CB 2.556 35.002 32.600 -0.257 0.000 1.710 13 M HN 0.207 nan 8.290 nan 0.000 0.457 14 V N 1.599 121.389 119.914 -0.207 0.000 2.604 14 V HA 0.629 4.748 4.120 -0.002 0.000 0.305 14 V C -0.778 175.212 176.094 -0.172 0.000 1.043 14 V CA -0.757 61.449 62.300 -0.156 0.000 0.888 14 V CB 2.102 33.848 31.823 -0.130 0.000 0.995 14 V HN 0.780 nan 8.190 nan 0.000 0.429 15 K N 3.111 123.431 120.400 -0.133 0.000 2.443 15 K HA 0.819 5.138 4.320 -0.002 0.000 0.252 15 K C -1.899 174.635 176.600 -0.110 0.000 0.933 15 K CA -0.467 55.749 56.287 -0.118 0.000 0.792 15 K CB 2.224 34.669 32.500 -0.091 0.000 1.185 15 K HN 0.493 nan 8.250 nan 0.000 0.425 16 V N 5.039 124.876 119.914 -0.127 0.000 2.638 16 V HA 0.504 4.622 4.120 -0.002 0.000 0.306 16 V C -0.891 175.113 176.094 -0.149 0.000 1.052 16 V CA -1.029 61.175 62.300 -0.160 0.000 0.885 16 V CB 1.568 33.245 31.823 -0.245 0.000 0.999 16 V HN 0.627 nan 8.190 nan 0.000 0.424 17 L N 2.913 124.066 121.223 -0.116 0.000 2.341 17 L HA 0.664 5.003 4.340 -0.002 0.000 0.267 17 L C -0.488 176.347 176.870 -0.058 0.000 1.009 17 L CA -0.250 54.549 54.840 -0.069 0.000 0.819 17 L CB 2.032 44.082 42.059 -0.016 0.000 1.323 17 L HN 0.693 nan 8.230 nan 0.000 0.425 18 D N 0.963 121.362 120.400 -0.001 0.000 2.349 18 D HA 0.432 5.071 4.640 -0.002 0.000 0.232 18 D C 0.343 176.742 176.300 0.164 0.000 1.071 18 D CA -0.314 53.743 54.000 0.095 0.000 0.832 18 D CB 2.162 43.031 40.800 0.114 0.000 1.086 18 D HN 0.623 nan 8.370 nan 0.000 0.504 19 A N 3.314 126.272 122.820 0.229 0.000 2.208 19 A HA 0.065 4.384 4.320 -0.002 0.000 0.209 19 A C 1.796 179.497 177.584 0.194 0.000 1.161 19 A CA 0.351 52.499 52.037 0.185 0.000 0.782 19 A CB 0.205 19.312 19.000 0.178 0.000 0.816 19 A HN 0.474 nan 8.150 nan 0.000 0.477 20 V N -0.490 119.589 119.914 0.275 0.000 2.426 20 V HA -0.072 4.047 4.120 -0.002 0.000 0.242 20 V C 2.401 178.600 176.094 0.175 0.000 1.036 20 V CA 1.645 64.082 62.300 0.230 0.000 1.044 20 V CB -0.517 31.497 31.823 0.318 0.000 0.688 20 V HN 0.505 nan 8.190 nan 0.000 0.462 21 R N 0.003 120.614 120.500 0.185 0.000 2.254 21 R HA 0.248 4.587 4.340 -0.002 0.000 0.195 21 R C 1.394 177.751 176.300 0.095 0.000 0.957 21 R CA 0.660 56.837 56.100 0.128 0.000 1.024 21 R CB 0.177 30.553 30.300 0.127 0.000 0.952 21 R HN 0.551 nan 8.270 nan 0.000 0.484 22 G N 1.592 110.451 108.800 0.097 0.000 2.298 22 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.287 22 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.287 22 G C -0.371 174.563 174.900 0.055 0.000 1.075 22 G CA 0.442 45.584 45.100 0.070 0.000 0.960 22 G HN 0.300 nan 8.290 nan 0.000 0.502 23 S N 0.161 115.896 115.700 0.058 0.000 2.651 23 S HA 0.818 5.287 4.470 -0.002 0.000 0.279 23 S C -2.636 171.978 174.600 0.024 0.000 1.148 23 S CA -1.064 57.161 58.200 0.041 0.000 0.837 23 S CB 2.907 66.138 63.200 0.051 0.000 1.138 23 S HN 0.269 nan 8.310 nan 0.000 0.478 24 P HA 0.193 nan 4.420 nan 0.000 0.267 24 P C -1.311 175.972 177.300 -0.029 0.000 1.200 24 P CA -0.108 62.980 63.100 -0.019 0.000 0.772 24 P CB 0.182 31.874 31.700 -0.013 0.000 0.855 25 A N 4.509 127.259 122.820 -0.117 0.000 2.316 25 A HA 0.494 4.813 4.320 -0.002 0.000 0.311 25 A C 0.654 178.155 177.584 -0.138 0.000 1.339 25 A CA -0.808 51.093 52.037 -0.227 0.000 0.960 25 A CB -0.791 17.797 19.000 -0.688 0.000 1.152 25 A HN 0.599 nan 8.150 nan 0.000 0.547 26 I N -0.019 120.578 120.570 0.045 0.000 2.488 26 I HA 0.402 4.571 4.170 -0.002 0.000 0.299 26 I C 0.584 176.745 176.117 0.073 0.000 0.984 26 I CA -0.599 60.722 61.300 0.034 0.000 1.250 26 I CB 1.202 39.224 38.000 0.037 0.000 1.389 26 I HN 0.843 nan 8.210 nan 0.000 0.488 27 N N 2.560 121.273 118.700 0.020 0.000 2.747 27 N HA -0.139 4.600 4.740 -0.002 0.000 0.249 27 N C -0.810 174.725 175.510 0.042 0.000 1.107 27 N CA 0.127 53.192 53.050 0.025 0.000 0.707 27 N CB -0.301 38.206 38.487 0.032 0.000 1.054 27 N HN 0.528 nan 8.380 nan 0.000 0.555 28 V N 1.356 121.260 119.914 -0.016 0.000 2.455 28 V HA 0.470 4.589 4.120 -0.002 0.000 0.273 28 V C 0.991 177.054 176.094 -0.051 0.000 1.045 28 V CA -0.022 62.244 62.300 -0.057 0.000 0.976 28 V CB 1.203 32.884 31.823 -0.236 0.000 0.993 28 V HN 0.349 nan 8.190 nan 0.000 0.475 29 A N 5.516 128.332 122.820 -0.007 0.000 2.388 29 A HA 0.664 4.983 4.320 -0.002 0.000 0.257 29 A C -0.383 177.195 177.584 -0.009 0.000 1.095 29 A CA -0.261 51.769 52.037 -0.012 0.000 0.791 29 A CB 0.599 19.642 19.000 0.071 0.000 1.029 29 A HN 0.720 nan 8.150 nan 0.000 0.489 30 V N 3.625 123.480 119.914 -0.099 0.000 2.577 30 V HA 0.369 4.488 4.120 -0.002 0.000 0.303 30 V C -1.097 174.870 176.094 -0.211 0.000 1.042 30 V CA -0.525 61.726 62.300 -0.081 0.000 0.872 30 V CB 1.611 33.371 31.823 -0.105 0.000 0.998 30 V HN 0.991 nan 8.190 nan 0.000 0.423 31 H N 2.141 121.154 119.070 -0.096 0.000 2.489 31 H HA 0.729 5.284 4.556 -0.001 0.000 0.343 31 H C -0.558 174.598 175.328 -0.286 0.000 1.086 31 H CA -0.533 55.383 56.048 -0.220 0.000 1.198 31 H CB 2.023 31.678 29.762 -0.179 0.000 1.490 31 H HN 0.449 nan 8.280 nan 0.000 0.504 32 V N 4.407 124.148 119.914 -0.289 0.000 2.513 32 V HA 0.425 4.544 4.120 -0.002 0.000 0.299 32 V C -0.616 175.261 176.094 -0.362 0.000 1.035 32 V CA -0.663 61.559 62.300 -0.130 0.000 0.889 32 V CB 0.742 32.632 31.823 0.112 0.000 0.988 32 V HN 0.534 nan 8.190 nan 0.000 0.440 33 F N 2.531 122.570 119.950 0.148 0.000 2.593 33 F HA 0.756 5.281 4.527 -0.002 0.000 0.320 33 F C 0.124 176.037 175.800 0.189 0.000 1.060 33 F CA -0.859 57.261 58.000 0.199 0.000 0.940 33 F CB 1.950 41.015 39.000 0.109 0.000 1.268 33 F HN 0.317 nan 8.300 nan 0.000 0.475 34 R N 1.651 122.357 120.500 0.343 0.000 2.575 34 R HA 0.374 4.713 4.340 -0.002 0.000 0.293 34 R C -1.151 175.140 176.300 -0.015 0.000 0.983 34 R CA -0.894 55.140 56.100 -0.109 0.000 0.887 34 R CB 1.703 31.728 30.300 -0.458 0.000 1.184 34 R HN 0.726 nan 8.270 nan 0.000 0.445 35 K N 2.696 122.931 120.400 -0.275 0.000 2.383 35 K HA 0.238 4.557 4.320 -0.002 0.000 0.286 35 K C -0.448 175.958 176.600 -0.325 0.000 1.051 35 K CA 0.003 55.968 56.287 -0.536 0.000 0.974 35 K CB 0.987 33.002 32.500 -0.808 0.000 0.968 35 K HN 0.654 nan 8.250 nan 0.000 0.475 36 A N 3.295 125.966 122.820 -0.248 0.000 2.246 36 A HA 0.456 4.774 4.320 -0.002 0.000 0.291 36 A C 1.134 178.620 177.584 -0.163 0.000 1.103 36 A CA 0.330 52.276 52.037 -0.151 0.000 0.844 36 A CB 0.480 19.427 19.000 -0.088 0.000 1.136 36 A HN 0.909 nan 8.150 nan 0.000 0.500 37 A N -0.077 122.677 122.820 -0.110 0.000 1.978 37 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 37 A C 1.256 178.778 177.584 -0.104 0.000 1.170 37 A CA 2.166 54.144 52.037 -0.099 0.000 0.636 37 A CB -0.730 18.230 19.000 -0.066 0.000 0.810 37 A HN 0.863 nan 8.150 nan 0.000 0.448 38 D N -2.039 118.300 120.400 -0.101 0.000 2.319 38 D HA 0.116 4.755 4.640 -0.002 0.000 0.230 38 D C -0.286 175.935 176.300 -0.133 0.000 1.094 38 D CA 0.539 54.482 54.000 -0.095 0.000 0.856 38 D CB -0.225 40.534 40.800 -0.069 0.000 0.915 38 D HN 0.316 nan 8.370 nan 0.000 0.517 39 D N -0.572 119.714 120.400 -0.190 0.000 3.077 39 D HA -0.154 4.485 4.640 -0.002 0.000 0.212 39 D C -0.015 176.074 176.300 -0.351 0.000 1.125 39 D CA 1.444 55.279 54.000 -0.275 0.000 0.970 39 D CB -2.001 38.673 40.800 -0.210 0.000 1.110 39 D HN 0.583 nan 8.370 nan 0.000 0.419 40 T N -3.247 111.146 114.554 -0.269 0.000 2.874 40 T HA 0.458 4.807 4.350 -0.002 0.000 0.281 40 T C 0.196 174.715 174.700 -0.301 0.000 0.994 40 T CA -0.625 61.330 62.100 -0.241 0.000 1.015 40 T CB 1.017 69.836 68.868 -0.082 0.000 1.028 40 T HN 0.172 nan 8.240 nan 0.000 0.523 41 W N 1.572 122.841 121.300 -0.051 0.000 2.422 41 W HA 0.367 5.027 4.660 0.000 0.000 0.349 41 W C 0.480 177.066 176.519 0.112 0.000 1.062 41 W CA -0.742 56.590 57.345 -0.023 0.000 1.497 41 W CB 0.181 29.532 29.460 -0.181 0.000 1.407 41 W HN 0.660 nan 8.180 nan 0.000 0.393 42 E N 4.374 124.788 120.200 0.357 0.000 2.331 42 E HA 0.169 4.518 4.350 -0.002 0.000 0.272 42 E C -2.045 174.825 176.600 0.449 0.000 1.036 42 E CA -1.987 54.605 56.400 0.321 0.000 0.864 42 E CB 0.618 30.427 29.700 0.181 0.000 1.035 42 E HN -0.037 nan 8.360 nan 0.000 0.408 43 P HA -0.089 nan 4.420 nan 0.000 0.265 43 P C -0.807 176.585 177.300 0.153 0.000 1.193 43 P CA 0.513 63.706 63.100 0.155 0.000 0.765 43 P CB 0.347 32.111 31.700 0.106 0.000 0.823 44 F N 2.851 122.745 119.950 -0.093 0.000 2.531 44 F HA 0.595 5.119 4.527 -0.005 0.000 0.273 44 F C 0.025 175.794 175.800 -0.052 0.000 0.960 44 F CA 0.553 58.551 58.000 -0.004 0.000 1.207 44 F CB 0.398 39.470 39.000 0.121 0.000 1.012 44 F HN 0.400 nan 8.300 nan 0.000 0.738 45 A N -0.242 122.503 122.820 -0.125 0.000 2.601 45 A HA 0.669 4.988 4.320 -0.002 0.000 0.291 45 A C -1.149 176.309 177.584 -0.211 0.000 1.075 45 A CA 0.076 51.982 52.037 -0.218 0.000 0.671 45 A CB 0.670 19.554 19.000 -0.194 0.000 1.277 45 A HN 0.558 nan 8.150 nan 0.000 0.417 46 S N -0.823 114.736 115.700 -0.236 0.000 2.625 46 S HA 0.984 5.452 4.470 -0.002 0.000 0.271 46 S C -0.172 174.275 174.600 -0.255 0.000 1.161 46 S CA 0.052 58.055 58.200 -0.328 0.000 0.820 46 S CB 1.207 64.084 63.200 -0.539 0.000 1.137 46 S HN 2.696 nan 8.310 nan 0.000 0.470 47 G N 0.331 108.970 108.800 -0.267 0.000 2.427 47 G HA2 0.554 4.513 3.960 -0.002 0.000 0.306 47 G HA3 0.554 4.513 3.960 -0.002 0.000 0.306 47 G C -2.337 172.469 174.900 -0.158 0.000 1.280 47 G CA -0.863 44.131 45.100 -0.177 0.000 0.837 47 G HN 0.673 nan 8.290 nan 0.000 0.482 48 K N 0.654 120.991 120.400 -0.105 0.000 2.422 48 K HA 0.568 4.887 4.320 -0.002 0.000 0.251 48 K C -0.166 176.394 176.600 -0.068 0.000 0.933 48 K CA -0.574 55.666 56.287 -0.078 0.000 0.798 48 K CB 2.100 34.568 32.500 -0.052 0.000 1.238 48 K HN 0.874 nan 8.250 nan 0.000 0.428 49 T N -0.994 113.517 114.554 -0.072 0.000 2.918 49 T HA 0.127 4.476 4.350 -0.002 0.000 0.302 49 T C 0.889 175.568 174.700 -0.036 0.000 1.045 49 T CA -0.528 61.532 62.100 -0.068 0.000 1.114 49 T CB 0.813 69.622 68.868 -0.097 0.000 0.965 49 T HN 0.564 nan 8.240 nan 0.000 0.540 50 S N 1.836 117.525 115.700 -0.019 0.000 2.632 50 S HA 0.220 4.689 4.470 -0.002 0.000 0.267 50 S C 1.124 175.723 174.600 -0.003 0.000 1.193 50 S CA -0.825 57.374 58.200 -0.002 0.000 1.003 50 S CB 0.341 63.554 63.200 0.022 0.000 1.073 50 S HN 0.741 nan 8.310 nan 0.000 0.553 51 E N 0.735 120.937 120.200 0.003 0.000 2.338 51 E HA -0.069 4.279 4.350 -0.002 0.000 0.197 51 E C 1.844 178.447 176.600 0.005 0.000 1.007 51 E CA 1.202 57.605 56.400 0.005 0.000 0.849 51 E CB -0.410 29.293 29.700 0.005 0.000 0.774 51 E HN 0.754 nan 8.360 nan 0.000 0.506 52 S N -1.116 114.588 115.700 0.007 0.000 2.575 52 S HA 0.260 4.729 4.470 -0.002 0.000 0.215 52 S C 1.527 176.123 174.600 -0.007 0.000 0.966 52 S CA 0.442 58.647 58.200 0.008 0.000 0.911 52 S CB 0.442 63.656 63.200 0.024 0.000 0.780 52 S HN 0.255 nan 8.310 nan 0.000 0.514 53 G N 0.624 109.410 108.800 -0.024 0.000 2.159 53 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.256 53 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.256 53 G C -0.265 174.592 174.900 -0.072 0.000 0.977 53 G CA 0.266 45.331 45.100 -0.059 0.000 0.652 53 G HN 0.616 nan 8.290 nan 0.000 0.531 54 E N -0.794 119.379 120.200 -0.044 0.000 2.202 54 E HA 0.683 5.032 4.350 -0.002 0.000 0.272 54 E C -0.836 175.703 176.600 -0.101 0.000 0.951 54 E CA -1.025 55.321 56.400 -0.090 0.000 0.813 54 E CB 2.192 31.886 29.700 -0.010 0.000 1.151 54 E HN 0.244 nan 8.360 nan 0.000 0.398 55 L N 3.028 124.114 121.223 -0.228 0.000 2.406 55 L HA 0.317 4.656 4.340 -0.002 0.000 0.270 55 L C -1.339 175.347 176.870 -0.307 0.000 0.982 55 L CA -0.284 54.449 54.840 -0.177 0.000 0.843 55 L CB 0.806 42.777 42.059 -0.147 0.000 1.225 55 L HN 0.558 nan 8.230 nan 0.000 0.412 56 H N 3.103 122.136 119.070 -0.062 0.000 2.676 56 H HA 0.590 5.135 4.556 -0.017 0.000 0.352 56 H C 0.713 176.001 175.328 -0.067 0.000 1.193 56 H CA -0.082 55.930 56.048 -0.059 0.000 1.243 56 H CB 2.000 31.734 29.762 -0.046 0.000 1.751 56 H HN 0.798 nan 8.280 nan 0.000 0.567 57 G N 0.667 109.506 108.800 0.064 0.000 2.143 57 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.248 57 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.248 57 G C 1.079 175.948 174.900 -0.052 0.000 0.991 57 G CA 0.590 45.691 45.100 0.002 0.000 0.689 57 G HN 0.523 nan 8.290 nan 0.000 0.522 58 L N -0.987 120.188 121.223 -0.078 0.000 2.046 58 L HA 0.177 4.516 4.340 -0.002 0.000 0.208 58 L C 1.777 178.568 176.870 -0.132 0.000 1.077 58 L CA 2.088 56.861 54.840 -0.112 0.000 0.747 58 L CB -0.102 41.888 42.059 -0.116 0.000 0.896 58 L HN 0.480 nan 8.230 nan 0.000 0.432 59 T N -2.503 111.984 114.554 -0.111 0.000 2.671 59 T HA 0.422 4.770 4.350 -0.002 0.000 0.300 59 T C -0.907 173.776 174.700 -0.028 0.000 1.238 59 T CA -0.150 61.893 62.100 -0.095 0.000 1.020 59 T CB 1.652 70.509 68.868 -0.018 0.000 1.503 59 T HN 0.182 nan 8.240 nan 0.000 0.497 60 T N -1.009 113.569 114.554 0.039 0.000 2.930 60 T HA 0.549 4.898 4.350 -0.002 0.000 0.290 60 T C 0.881 175.679 174.700 0.163 0.000 1.052 60 T CA -0.644 61.498 62.100 0.072 0.000 1.017 60 T CB 1.682 70.579 68.868 0.049 0.000 1.137 60 T HN 0.625 nan 8.240 nan 0.000 0.511 61 E N 0.379 120.666 120.200 0.145 0.000 2.097 61 E HA -0.192 4.156 4.350 -0.002 0.000 0.196 61 E C 1.835 178.542 176.600 0.179 0.000 1.000 61 E CA 1.583 58.090 56.400 0.179 0.000 0.804 61 E CB 0.039 29.810 29.700 0.119 0.000 0.740 61 E HN 0.742 nan 8.360 nan 0.000 0.454 62 E N 0.377 120.658 120.200 0.136 0.000 2.072 62 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 62 E C 1.924 178.622 176.600 0.163 0.000 0.985 62 E CA 0.782 57.254 56.400 0.120 0.000 0.801 62 E CB 0.062 29.810 29.700 0.080 0.000 0.750 62 E HN 0.303 nan 8.360 nan 0.000 0.452 63 E N -0.061 120.258 120.200 0.200 0.000 2.299 63 E HA -0.075 4.273 4.350 -0.002 0.000 0.193 63 E C 0.326 177.246 176.600 0.534 0.000 0.998 63 E CA 0.002 56.563 56.400 0.269 0.000 0.851 63 E CB 0.097 29.878 29.700 0.135 0.000 0.795 63 E HN 0.061 nan 8.360 nan 0.000 0.492 64 F N 3.246 123.374 119.950 0.297 0.000 2.661 64 F HA 0.079 4.606 4.527 0.000 0.000 0.356 64 F C 0.302 176.199 175.800 0.161 0.000 1.244 64 F CA -1.351 56.804 58.000 0.258 0.000 1.290 64 F CB -0.582 38.500 39.000 0.136 0.000 1.677 64 F HN -0.318 nan 8.300 nan 0.000 0.649 65 V N 0.612 120.614 119.914 0.147 0.000 3.336 65 V HA 0.351 4.470 4.120 -0.002 0.000 0.304 65 V C 0.765 176.798 176.094 -0.102 0.000 1.073 65 V CA -1.083 61.224 62.300 0.012 0.000 1.074 65 V CB 0.661 32.531 31.823 0.079 0.000 1.161 65 V HN 0.410 nan 8.190 nan 0.000 0.460 66 E N 0.557 120.708 120.200 -0.080 0.000 2.467 66 E HA 0.425 4.774 4.350 -0.002 0.000 0.264 66 E C 0.083 176.645 176.600 -0.063 0.000 1.020 66 E CA 1.301 57.655 56.400 -0.076 0.000 0.945 66 E CB 0.626 30.295 29.700 -0.051 0.000 0.942 66 E HN 1.312 nan 8.360 nan 0.000 0.449 67 G N 2.478 111.237 108.800 -0.069 0.000 2.320 67 G HA2 0.201 4.159 3.960 -0.002 0.000 0.297 67 G HA3 0.201 4.159 3.960 -0.002 0.000 0.297 67 G C -1.202 173.545 174.900 -0.254 0.000 1.344 67 G CA -0.803 44.153 45.100 -0.239 0.000 0.851 67 G HN 0.465 nan 8.290 nan 0.000 0.567 68 I N 0.930 121.290 120.570 -0.350 0.000 2.315 68 I HA 0.413 4.582 4.170 -0.002 0.000 0.291 68 I C -0.801 175.117 176.117 -0.332 0.000 1.006 68 I CA -0.530 60.628 61.300 -0.236 0.000 1.265 68 I CB 0.930 38.852 38.000 -0.129 0.000 1.387 68 I HN 0.366 nan 8.210 nan 0.000 0.475 69 Y N 5.263 125.367 120.300 -0.326 0.000 2.409 69 Y HA 0.452 5.004 4.550 0.002 0.000 0.339 69 Y C 0.070 175.795 175.900 -0.293 0.000 1.033 69 Y CA -0.792 57.098 58.100 -0.350 0.000 1.094 69 Y CB 1.808 39.833 38.460 -0.724 0.000 1.210 69 Y HN 0.393 nan 8.280 nan 0.000 0.456 70 K N 2.476 122.858 120.400 -0.030 0.000 2.450 70 K HA 0.631 4.950 4.320 -0.002 0.000 0.257 70 K C -1.974 174.650 176.600 0.040 0.000 0.953 70 K CA -0.552 55.636 56.287 -0.165 0.000 0.844 70 K CB 1.137 33.180 32.500 -0.762 0.000 1.103 70 K HN 0.542 nan 8.250 nan 0.000 0.429 71 V N 4.641 124.613 119.914 0.097 0.000 2.333 71 V HA 0.182 4.301 4.120 -0.002 0.000 0.274 71 V C -0.171 175.939 176.094 0.026 0.000 1.028 71 V CA -0.573 61.785 62.300 0.097 0.000 0.851 71 V CB 1.050 32.963 31.823 0.151 0.000 1.000 71 V HN 0.793 nan 8.190 nan 0.000 0.456 72 E N 6.195 126.411 120.200 0.027 0.000 2.081 72 E HA 0.419 4.768 4.350 -0.002 0.000 0.276 72 E C -1.033 175.558 176.600 -0.014 0.000 0.950 72 E CA -0.553 55.812 56.400 -0.059 0.000 0.776 72 E CB 0.983 30.625 29.700 -0.097 0.000 1.094 72 E HN 0.656 nan 8.360 nan 0.000 0.402 73 I N 4.155 124.697 120.570 -0.046 0.000 2.315 73 I HA 0.116 4.285 4.170 -0.002 0.000 0.291 73 I C -0.280 175.841 176.117 0.007 0.000 1.006 73 I CA -0.709 60.561 61.300 -0.049 0.000 1.265 73 I CB 1.181 39.104 38.000 -0.128 0.000 1.387 73 I HN 0.389 nan 8.210 nan 0.000 0.475 74 D N 5.296 125.725 120.400 0.048 0.000 2.608 74 D HA 0.024 4.663 4.640 -0.002 0.000 0.224 74 D C 1.629 177.981 176.300 0.086 0.000 1.123 74 D CA 0.083 54.149 54.000 0.109 0.000 1.030 74 D CB 0.590 41.471 40.800 0.136 0.000 1.093 74 D HN 0.625 nan 8.370 nan 0.000 0.497 75 T N -1.433 113.171 114.554 0.083 0.000 2.821 75 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 75 T C 1.827 176.691 174.700 0.273 0.000 1.046 75 T CA 0.714 62.880 62.100 0.110 0.000 1.139 75 T CB 0.167 69.122 68.868 0.145 0.000 0.871 75 T HN 0.159 nan 8.240 nan 0.000 0.454 76 K N 1.221 121.762 120.400 0.235 0.000 2.032 76 K HA -0.051 4.268 4.320 -0.002 0.000 0.209 76 K C 2.555 179.267 176.600 0.187 0.000 1.048 76 K CA 1.581 58.000 56.287 0.220 0.000 0.927 76 K CB -0.485 32.070 32.500 0.092 0.000 0.712 76 K HN 0.308 nan 8.250 nan 0.000 0.441 77 S N -0.360 115.424 115.700 0.140 0.000 2.383 77 S HA -0.147 4.321 4.470 -0.002 0.000 0.227 77 S C 1.530 176.189 174.600 0.098 0.000 1.026 77 S CA 1.144 59.407 58.200 0.105 0.000 0.981 77 S CB -0.486 62.770 63.200 0.094 0.000 0.818 77 S HN 0.457 nan 8.310 nan 0.000 0.472 78 Y N 0.879 121.148 120.300 -0.051 0.000 2.070 78 Y HA -0.214 4.340 4.550 0.006 0.000 0.280 78 Y C 1.885 177.701 175.900 -0.140 0.000 1.148 78 Y CA 1.524 59.518 58.100 -0.178 0.000 1.125 78 Y CB -0.678 37.561 38.460 -0.369 0.000 0.975 78 Y HN 0.285 nan 8.280 nan 0.000 0.492 79 W N 0.889 122.196 121.300 0.011 0.000 2.388 79 W HA -0.113 4.548 4.660 0.001 0.000 0.294 79 W C 2.440 178.897 176.519 -0.103 0.000 1.212 79 W CA 1.285 58.572 57.345 -0.096 0.000 1.271 79 W CB -0.183 29.310 29.460 0.055 0.000 1.126 79 W HN -0.073 nan 8.180 nan 0.000 0.535 80 K N 0.104 120.606 120.400 0.169 0.000 2.097 80 K HA -0.129 4.189 4.320 -0.002 0.000 0.206 80 K C 2.204 178.817 176.600 0.022 0.000 1.049 80 K CA 1.362 57.700 56.287 0.086 0.000 0.933 80 K CB -0.527 32.016 32.500 0.072 0.000 0.717 80 K HN 0.114 nan 8.250 nan 0.000 0.442 81 A N 1.051 123.854 122.820 -0.028 0.000 2.070 81 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 81 A C 1.816 179.347 177.584 -0.088 0.000 1.159 81 A CA 1.096 53.097 52.037 -0.060 0.000 0.656 81 A CB -0.372 18.582 19.000 -0.076 0.000 0.800 81 A HN 0.184 nan 8.150 nan 0.000 0.453 82 L N -1.380 119.772 121.223 -0.118 0.000 2.592 82 L HA 0.232 4.571 4.340 -0.002 0.000 0.227 82 L C 1.514 178.390 176.870 0.010 0.000 1.127 82 L CA 0.460 55.250 54.840 -0.083 0.000 0.884 82 L CB -0.128 41.842 42.059 -0.148 0.000 1.065 82 L HN 0.538 nan 8.230 nan 0.000 0.457 83 G N 1.066 109.880 108.800 0.024 0.000 2.137 83 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.237 83 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.237 83 G C 0.059 174.994 174.900 0.058 0.000 1.002 83 G CA -0.162 44.960 45.100 0.036 0.000 0.702 83 G HN 0.293 nan 8.290 nan 0.000 0.515 84 I N 0.931 121.560 120.570 0.097 0.000 2.474 84 I HA 0.389 4.558 4.170 -0.002 0.000 0.294 84 I C 0.104 176.266 176.117 0.074 0.000 1.005 84 I CA -0.793 60.562 61.300 0.092 0.000 1.113 84 I CB 2.123 40.216 38.000 0.154 0.000 1.289 84 I HN 0.035 nan 8.210 nan 0.000 0.436 85 S N 7.512 123.224 115.700 0.020 0.000 2.409 85 S HA 0.363 4.832 4.470 -0.002 0.000 0.308 85 S C -2.076 172.469 174.600 -0.092 0.000 1.080 85 S CA -0.946 57.250 58.200 -0.006 0.000 1.081 85 S CB 0.255 63.457 63.200 0.002 0.000 1.009 85 S HN 0.469 nan 8.310 nan 0.000 0.502 86 P HA 0.403 nan 4.420 nan 0.000 0.286 86 P C 0.472 177.561 177.300 -0.351 0.000 1.292 86 P CA -0.821 62.096 63.100 -0.304 0.000 0.842 86 P CB 0.908 32.511 31.700 -0.162 0.000 1.207 87 F N 0.327 119.839 119.950 -0.730 0.000 2.118 87 F HA 0.037 4.562 4.527 -0.004 0.000 0.293 87 F C 1.077 176.614 175.800 -0.440 0.000 1.102 87 F CA 1.080 58.641 58.000 -0.731 0.000 1.247 87 F CB -0.772 37.620 39.000 -1.013 0.000 1.017 87 F HN 0.286 nan 8.300 nan 0.000 0.475 88 H N 0.433 119.464 119.070 -0.065 0.000 2.551 88 H HA 0.140 4.697 4.556 0.001 0.000 0.358 88 H C 1.271 176.514 175.328 -0.143 0.000 1.151 88 H CA -0.018 55.980 56.048 -0.082 0.000 1.374 88 H CB 0.655 30.541 29.762 0.206 0.000 1.473 88 H HN 0.078 nan 8.280 nan 0.000 0.574 89 E N 1.118 121.226 120.200 -0.153 0.000 2.046 89 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 89 E C -0.073 176.395 176.600 -0.221 0.000 0.982 89 E CA 1.165 57.396 56.400 -0.281 0.000 0.800 89 E CB 0.076 29.436 29.700 -0.567 0.000 0.756 89 E HN 0.765 nan 8.360 nan 0.000 0.449 90 H N -3.015 116.092 119.070 0.062 0.000 3.024 90 H HA 0.634 5.188 4.556 -0.003 0.000 0.324 90 H C -1.265 174.005 175.328 -0.096 0.000 1.347 90 H CA -0.801 55.240 56.048 -0.011 0.000 1.182 90 H CB 0.460 30.210 29.762 -0.020 0.000 1.889 90 H HN 0.020 nan 8.280 nan 0.000 0.528 91 A N 0.819 123.576 122.820 -0.105 0.000 2.309 91 A HA 0.571 4.889 4.320 -0.002 0.000 0.298 91 A C -0.459 177.062 177.584 -0.105 0.000 1.165 91 A CA -0.553 51.234 52.037 -0.417 0.000 0.821 91 A CB 0.228 18.642 19.000 -0.975 0.000 1.102 91 A HN 0.678 nan 8.150 nan 0.000 0.500 92 E N 1.480 121.686 120.200 0.009 0.000 2.235 92 E HA 0.451 4.800 4.350 -0.002 0.000 0.252 92 E C -1.512 175.118 176.600 0.051 0.000 0.886 92 E CA -0.337 56.064 56.400 0.001 0.000 0.767 92 E CB 1.899 31.596 29.700 -0.005 0.000 1.205 92 E HN 0.392 nan 8.360 nan 0.000 0.421 93 V N 4.535 124.487 119.914 0.063 0.000 2.328 93 V HA 0.338 4.457 4.120 -0.002 0.000 0.278 93 V C -0.388 175.857 176.094 0.251 0.000 1.021 93 V CA -0.676 61.716 62.300 0.153 0.000 0.838 93 V CB 1.339 33.241 31.823 0.132 0.000 0.999 93 V HN 0.379 nan 8.190 nan 0.000 0.447 94 V N 6.935 127.004 119.914 0.258 0.000 2.487 94 V HA 0.731 4.850 4.120 -0.002 0.000 0.298 94 V C -0.578 175.732 176.094 0.360 0.000 1.028 94 V CA -0.566 61.871 62.300 0.228 0.000 0.860 94 V CB 1.348 33.254 31.823 0.138 0.000 0.991 94 V HN 0.813 nan 8.190 nan 0.000 0.427 95 F N 0.950 120.970 119.950 0.117 0.000 2.678 95 F HA 0.682 5.213 4.527 0.007 0.000 0.308 95 F C -0.425 175.436 175.800 0.101 0.000 1.118 95 F CA -0.913 57.142 58.000 0.092 0.000 0.959 95 F CB 1.083 40.117 39.000 0.057 0.000 1.305 95 F HN 0.242 nan 8.300 nan 0.000 0.443 96 T N 2.477 117.124 114.554 0.155 0.000 2.851 96 T HA 0.668 5.017 4.350 -0.002 0.000 0.298 96 T C -0.051 174.733 174.700 0.140 0.000 0.977 96 T CA 0.228 62.369 62.100 0.068 0.000 1.126 96 T CB 0.788 69.702 68.868 0.077 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.529 97 A N 3.596 126.417 122.820 0.002 0.000 2.355 97 A HA 0.685 5.004 4.320 -0.002 0.000 0.324 97 A C 0.598 178.140 177.584 -0.070 0.000 1.117 97 A CA -0.876 51.104 52.037 -0.095 0.000 0.785 97 A CB 0.532 19.182 19.000 -0.583 0.000 1.254 97 A HN 0.832 nan 8.150 nan 0.000 0.453 98 N N 0.495 119.240 118.700 0.075 0.000 2.741 98 N HA -0.171 4.568 4.740 -0.002 0.000 0.251 98 N C -0.039 175.478 175.510 0.012 0.000 1.112 98 N CA 1.390 54.448 53.050 0.013 0.000 0.750 98 N CB -0.880 37.504 38.487 -0.171 0.000 1.119 98 N HN 0.913 nan 8.380 nan 0.000 0.561 99 D N -1.068 119.358 120.400 0.044 0.000 2.319 99 D HA 0.130 4.769 4.640 -0.002 0.000 0.230 99 D C 0.421 176.739 176.300 0.030 0.000 1.094 99 D CA 0.191 54.206 54.000 0.025 0.000 0.856 99 D CB 0.270 41.086 40.800 0.027 0.000 0.915 99 D HN 0.146 nan 8.370 nan 0.000 0.517 100 S N -0.388 115.335 115.700 0.038 0.000 2.694 100 S HA 0.527 4.995 4.470 -0.002 0.000 0.232 100 S C 0.208 174.823 174.600 0.025 0.000 1.017 100 S CA 0.112 58.330 58.200 0.028 0.000 1.139 100 S CB -0.712 62.507 63.200 0.031 0.000 1.247 100 S HN 0.661 nan 8.310 nan 0.000 0.452 101 G N 2.609 111.422 108.800 0.021 0.000 2.756 101 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.678 101 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.678 101 G C -3.315 171.602 174.900 0.028 0.000 1.349 101 G CA -0.880 44.231 45.100 0.019 0.000 0.847 101 G HN 0.346 nan 8.290 nan 0.000 0.548 102 P HA 0.326 nan 4.420 nan 0.000 0.265 102 P C -0.132 177.197 177.300 0.048 0.000 1.193 102 P CA 0.254 63.387 63.100 0.055 0.000 0.765 102 P CB 0.600 32.338 31.700 0.064 0.000 0.823 103 R N 2.550 123.099 120.500 0.081 0.000 2.867 103 R HA 0.502 4.841 4.340 -0.002 0.000 0.268 103 R C 0.158 176.432 176.300 -0.044 0.000 1.014 103 R CA -0.988 55.060 56.100 -0.087 0.000 0.946 103 R CB 1.848 31.939 30.300 -0.348 0.000 1.208 103 R HN 0.468 nan 8.270 nan 0.000 0.477 104 R N 1.208 121.597 120.500 -0.185 0.000 2.346 104 R HA 0.411 4.749 4.340 -0.002 0.000 0.311 104 R C -0.865 175.268 176.300 -0.279 0.000 0.983 104 R CA -0.481 55.578 56.100 -0.069 0.000 0.880 104 R CB 1.076 31.358 30.300 -0.030 0.000 1.100 104 R HN 0.441 nan 8.270 nan 0.000 0.453 105 Y N 0.416 120.746 120.300 0.051 0.000 2.341 105 Y HA 0.279 4.826 4.550 -0.006 0.000 0.338 105 Y C 0.235 176.088 175.900 -0.077 0.000 0.965 105 Y CA -0.659 57.429 58.100 -0.020 0.000 1.108 105 Y CB 2.389 40.855 38.460 0.009 0.000 1.180 105 Y HN 0.397 nan 8.280 nan 0.000 0.458 106 T N 5.284 119.846 114.554 0.014 0.000 2.770 106 T HA 0.465 4.814 4.350 -0.002 0.000 0.283 106 T C -0.442 174.221 174.700 -0.062 0.000 0.988 106 T CA -0.520 61.557 62.100 -0.037 0.000 0.957 106 T CB 0.337 69.175 68.868 -0.050 0.000 0.930 106 T HN 0.248 nan 8.240 nan 0.000 0.443 107 I N 3.468 123.988 120.570 -0.083 0.000 2.312 107 I HA 0.578 4.747 4.170 -0.002 0.000 0.290 107 I C 0.467 176.537 176.117 -0.079 0.000 1.008 107 I CA -0.985 60.256 61.300 -0.099 0.000 1.226 107 I CB 0.403 38.343 38.000 -0.099 0.000 1.371 107 I HN 0.654 nan 8.210 nan 0.000 0.468 108 A N 5.518 128.301 122.820 -0.062 0.000 2.355 108 A HA 0.967 5.285 4.320 -0.002 0.000 0.324 108 A C -0.510 177.056 177.584 -0.031 0.000 1.117 108 A CA -0.498 51.508 52.037 -0.052 0.000 0.785 108 A CB 1.654 20.630 19.000 -0.039 0.000 1.254 108 A HN 0.818 nan 8.150 nan 0.000 0.453 109 A N 0.832 123.629 122.820 -0.038 0.000 2.486 109 A HA 0.692 5.011 4.320 -0.002 0.000 0.300 109 A C -1.624 175.958 177.584 -0.004 0.000 1.048 109 A CA -0.402 51.629 52.037 -0.009 0.000 0.696 109 A CB 1.405 20.366 19.000 -0.064 0.000 1.278 109 A HN 1.701 nan 8.150 nan 0.000 0.405 110 L N 2.703 123.964 121.223 0.064 0.000 2.342 110 L HA 0.669 5.008 4.340 -0.002 0.000 0.276 110 L C -1.401 175.567 176.870 0.164 0.000 0.997 110 L CA -0.232 54.657 54.840 0.081 0.000 0.838 110 L CB 0.930 43.037 42.059 0.079 0.000 1.224 110 L HN 0.617 nan 8.230 nan 0.000 0.416 111 L N 4.212 125.542 121.223 0.179 0.000 2.309 111 L HA 0.703 5.042 4.340 -0.002 0.000 0.282 111 L C 0.026 177.230 176.870 0.558 0.000 1.036 111 L CA -0.342 54.712 54.840 0.356 0.000 0.806 111 L CB 1.686 43.901 42.059 0.260 0.000 1.220 111 L HN 0.630 nan 8.230 nan 0.000 0.429 112 S N 2.022 118.043 115.700 0.535 0.000 2.667 112 S HA 0.459 4.928 4.470 -0.002 0.000 0.292 112 S C -2.098 172.517 174.600 0.025 0.000 1.126 112 S CA -1.024 57.373 58.200 0.327 0.000 0.881 112 S CB 2.353 65.664 63.200 0.185 0.000 1.132 112 S HN 0.344 nan 8.310 nan 0.000 0.492 113 P HA -0.018 nan 4.420 nan 0.000 0.217 113 P C 0.034 177.217 177.300 -0.195 0.000 1.150 113 P CA 1.314 63.989 63.100 -0.709 0.000 0.832 113 P CB 0.060 31.439 31.700 -0.534 0.000 0.787 114 Y N -1.978 118.292 120.300 -0.051 0.000 2.660 114 Y HA 0.465 5.014 4.550 -0.003 0.000 0.254 114 Y C 0.642 176.647 175.900 0.175 0.000 1.176 114 Y CA -0.065 58.046 58.100 0.020 0.000 1.195 114 Y CB 0.599 38.969 38.460 -0.150 0.000 1.190 114 Y HN -0.181 nan 8.280 nan 0.000 0.535 115 S N -0.036 115.893 115.700 0.383 0.000 2.552 115 S HA 0.627 5.096 4.470 -0.002 0.000 0.272 115 S C -1.920 172.838 174.600 0.263 0.000 1.150 115 S CA -0.547 57.804 58.200 0.251 0.000 0.849 115 S CB 0.714 63.989 63.200 0.125 0.000 1.113 115 S HN 0.191 nan 8.310 nan 0.000 0.458 116 Y N -0.232 120.097 120.300 0.048 0.000 2.581 116 Y HA 0.824 5.371 4.550 -0.005 0.000 0.337 116 Y C -0.619 175.291 175.900 0.015 0.000 1.108 116 Y CA -0.931 57.191 58.100 0.037 0.000 1.033 116 Y CB 1.139 39.602 38.460 0.005 0.000 1.318 116 Y HN 0.530 nan 8.280 nan 0.000 0.459 117 S N 1.239 117.052 115.700 0.189 0.000 2.472 117 S HA 0.735 5.204 4.470 -0.002 0.000 0.303 117 S C -1.023 173.686 174.600 0.183 0.000 1.099 117 S CA -0.183 58.084 58.200 0.112 0.000 1.077 117 S CB 1.365 64.606 63.200 0.069 0.000 1.031 117 S HN 0.980 nan 8.310 nan 0.000 0.487 118 T N 2.487 117.127 114.554 0.143 0.000 2.912 118 T HA 0.671 5.020 4.350 -0.002 0.000 0.299 118 T C -0.874 173.856 174.700 0.050 0.000 1.052 118 T CA -0.296 61.868 62.100 0.106 0.000 0.996 118 T CB 1.834 70.791 68.868 0.148 0.000 1.070 118 T HN 0.673 nan 8.240 nan 0.000 0.465 119 T N 1.489 116.052 114.554 0.015 0.000 2.812 119 T HA 0.820 5.169 4.350 -0.002 0.000 0.294 119 T C -1.653 173.024 174.700 -0.039 0.000 1.159 119 T CA -0.232 61.865 62.100 -0.006 0.000 1.008 119 T CB 1.423 70.289 68.868 -0.003 0.000 1.289 119 T HN 0.982 nan 8.240 nan 0.000 0.514 120 A N 1.418 124.209 122.820 -0.049 0.000 2.386 120 A HA 0.786 5.105 4.320 -0.002 0.000 0.311 120 A C -1.290 176.263 177.584 -0.052 0.000 1.068 120 A CA -0.524 51.469 52.037 -0.074 0.000 0.743 120 A CB 1.668 20.599 19.000 -0.114 0.000 1.258 120 A HN 0.679 nan 8.150 nan 0.000 0.429 121 V N 2.579 122.459 119.914 -0.057 0.000 2.378 121 V HA 0.479 4.598 4.120 -0.002 0.000 0.288 121 V C -0.574 175.461 176.094 -0.100 0.000 1.016 121 V CA -0.427 61.837 62.300 -0.061 0.000 0.840 121 V CB 1.390 33.184 31.823 -0.050 0.000 0.994 121 V HN 0.657 nan 8.190 nan 0.000 0.431 122 V N 4.542 124.377 119.914 -0.131 0.000 2.448 122 V HA 0.724 4.843 4.120 -0.002 0.000 0.295 122 V C 0.180 176.154 176.094 -0.199 0.000 1.025 122 V CA -0.350 61.794 62.300 -0.259 0.000 0.859 122 V CB 2.030 33.696 31.823 -0.261 0.000 0.988 122 V HN 0.999 nan 8.190 nan 0.000 0.431 123 T N 0.810 115.231 114.554 -0.221 0.000 2.907 123 T HA 0.575 4.924 4.350 -0.002 0.000 0.292 123 T C -0.524 174.097 174.700 -0.132 0.000 1.043 123 T CA -0.772 61.248 62.100 -0.134 0.000 1.003 123 T CB 2.351 71.168 68.868 -0.087 0.000 1.084 123 T HN 0.471 nan 8.240 nan 0.000 0.483 124 N N 0.000 118.651 118.700 -0.081 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667