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 1eaq_1_A DATA FIRST_RESID 50 DATA SEQUENCE SXVEVLADHP GELVRTDSPN FLSSVLPTHW RSNKTLPIAF KVVALGDVPD DATA SEQUENCE GTLVTVXAGN DENYSAELRN ATAAXKNQVA RFNDLRFVGR SGRGKSFTLT DATA SEQUENCE ITVFTNPPQV ATYHRAIKIT VDGP 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.587 174.600 -0.022 0.000 1.055 50 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 50 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 53 E N 1.256 121.458 120.200 0.003 0.000 2.106 53 E HA -0.120 4.230 4.350 0.000 0.000 0.192 53 E C 1.811 178.428 176.600 0.028 0.000 0.984 53 E CA 2.147 58.552 56.400 0.009 0.000 0.806 53 E CB 0.000 29.703 29.700 0.004 0.000 0.750 53 E HN 0.413 nan 8.360 nan 0.000 0.458 54 V N 0.684 120.618 119.914 0.033 0.000 2.358 54 V HA -0.208 3.913 4.120 0.000 0.000 0.246 54 V C 2.423 178.585 176.094 0.113 0.000 1.047 54 V CA 1.540 63.886 62.300 0.076 0.000 1.035 54 V CB -0.472 31.369 31.823 0.031 0.000 0.658 54 V HN 0.315 nan 8.190 nan 0.000 0.452 55 L N 0.331 121.588 121.223 0.056 0.000 2.042 55 L HA -0.188 4.152 4.340 0.000 0.000 0.210 55 L C 2.702 179.612 176.870 0.066 0.000 1.076 55 L CA 1.690 56.564 54.840 0.056 0.000 0.749 55 L CB -0.786 41.286 42.059 0.022 0.000 0.893 55 L HN 0.369 nan 8.230 nan 0.000 0.432 56 A N -0.466 122.378 122.820 0.040 0.000 2.019 56 A HA -0.213 4.107 4.320 0.000 0.000 0.219 56 A C 1.809 179.392 177.584 -0.001 0.000 1.164 56 A CA 1.823 53.870 52.037 0.018 0.000 0.644 56 A CB -0.424 18.579 19.000 0.006 0.000 0.805 56 A HN 0.376 nan 8.150 nan 0.000 0.449 57 D N -0.823 119.578 120.400 0.003 0.000 2.224 57 D HA -0.035 4.605 4.640 0.000 0.000 0.205 57 D C 0.362 176.478 176.300 -0.306 0.000 0.965 57 D CA 0.927 54.845 54.000 -0.136 0.000 0.852 57 D CB -0.169 40.538 40.800 -0.155 0.000 0.947 57 D HN 0.647 nan 8.370 nan 0.000 0.494 58 H N -0.172 118.893 119.070 -0.008 0.000 2.551 58 H HA 0.202 4.758 4.556 0.000 0.000 0.238 58 H C -2.275 173.050 175.328 -0.005 0.000 1.345 58 H CA -1.282 54.762 56.048 -0.006 0.000 1.105 58 H CB 0.779 30.535 29.762 -0.010 0.000 1.805 58 H HN 0.107 nan 8.280 nan 0.000 0.553 59 P HA 0.035 nan 4.420 nan 0.000 0.268 59 P C 1.154 178.482 177.300 0.047 0.000 1.204 59 P CA 0.912 64.041 63.100 0.048 0.000 0.768 59 P CB 1.095 32.809 31.700 0.022 0.000 0.842 60 G N 2.783 111.607 108.800 0.041 0.000 2.148 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 60 G C 0.559 175.484 174.900 0.042 0.000 0.981 60 G CA 0.312 45.433 45.100 0.035 0.000 0.670 60 G HN 0.609 nan 8.290 nan 0.000 0.528 61 E N -1.178 119.054 120.200 0.053 0.000 2.508 61 E HA 0.314 4.664 4.350 0.000 0.000 0.217 61 E C 0.796 177.409 176.600 0.022 0.000 0.896 61 E CA -0.161 56.271 56.400 0.053 0.000 1.118 61 E CB 0.662 30.417 29.700 0.091 0.000 1.133 61 E HN 0.468 nan 8.360 nan 0.000 0.526 62 L N 2.018 123.239 121.223 -0.003 0.000 2.331 62 L HA 0.473 4.813 4.340 0.000 0.000 0.275 62 L C -0.178 176.648 176.870 -0.074 0.000 1.022 62 L CA -1.167 53.638 54.840 -0.058 0.000 0.812 62 L CB 1.803 43.803 42.059 -0.098 0.000 1.257 62 L HN -0.160 nan 8.230 nan 0.000 0.435 63 V N -0.410 119.424 119.914 -0.134 0.000 2.864 63 V HA 0.586 4.706 4.120 0.000 0.000 0.314 63 V C -0.085 175.853 176.094 -0.261 0.000 1.073 63 V CA -1.208 60.938 62.300 -0.257 0.000 0.956 63 V CB 1.696 33.197 31.823 -0.536 0.000 1.023 63 V HN 0.689 nan 8.190 nan 0.000 0.435 64 R N 1.500 121.853 120.500 -0.244 0.000 2.679 64 R HA 0.421 4.761 4.340 0.000 0.000 0.268 64 R C 0.665 176.860 176.300 -0.175 0.000 1.044 64 R CA 0.592 56.602 56.100 -0.149 0.000 1.105 64 R CB 0.596 30.850 30.300 -0.076 0.000 0.989 64 R HN 1.070 nan 8.270 nan 0.000 0.447 65 T N -2.475 112.053 114.554 -0.044 0.000 2.910 65 T HA 0.066 4.416 4.350 0.000 0.000 0.279 65 T C 0.886 175.608 174.700 0.037 0.000 0.989 65 T CA -0.661 61.449 62.100 0.017 0.000 0.968 65 T CB 1.113 70.043 68.868 0.103 0.000 1.135 65 T HN 0.664 nan 8.240 nan 0.000 0.562 66 D N -0.419 120.015 120.400 0.056 0.000 2.378 66 D HA 0.018 4.658 4.640 0.000 0.000 0.227 66 D C 0.612 176.949 176.300 0.062 0.000 1.012 66 D CA 0.049 54.080 54.000 0.051 0.000 0.905 66 D CB -0.293 40.535 40.800 0.046 0.000 0.895 66 D HN 0.381 nan 8.370 nan 0.000 0.532 67 S N 0.184 115.942 115.700 0.096 0.000 2.451 67 S HA 0.426 4.896 4.470 0.000 0.000 0.301 67 S C -1.960 172.683 174.600 0.072 0.000 1.116 67 S CA -1.530 56.739 58.200 0.116 0.000 1.093 67 S CB 1.744 65.094 63.200 0.250 0.000 1.017 67 S HN -0.240 nan 8.310 nan 0.000 0.482 68 P HA 0.007 nan 4.420 nan 0.000 0.223 68 P C 0.419 177.661 177.300 -0.096 0.000 1.144 68 P CA 0.815 63.899 63.100 -0.027 0.000 0.783 68 P CB 0.054 31.736 31.700 -0.029 0.000 0.771 69 N N -1.596 117.009 118.700 -0.159 0.000 2.353 69 N HA 0.100 4.840 4.740 0.000 0.000 0.185 69 N C -0.241 174.742 175.510 -0.878 0.000 1.098 69 N CA 0.449 53.203 53.050 -0.492 0.000 0.872 69 N CB 0.032 38.142 38.487 -0.627 0.000 0.970 69 N HN 0.157 nan 8.380 nan 0.000 0.467 70 F N -0.208 119.726 119.950 -0.026 0.000 2.591 70 F HA 0.499 5.026 4.527 0.000 0.000 0.309 70 F C -0.142 175.630 175.800 -0.047 0.000 1.098 70 F CA -0.846 57.134 58.000 -0.033 0.000 0.937 70 F CB 1.607 40.598 39.000 -0.015 0.000 1.250 70 F HN -0.351 nan 8.300 nan 0.000 0.447 71 L N 1.385 122.670 121.223 0.103 0.000 2.286 71 L HA 0.870 5.210 4.340 0.000 0.000 0.265 71 L C -0.250 176.615 176.870 -0.008 0.000 1.012 71 L CA -0.879 53.965 54.840 0.007 0.000 0.818 71 L CB 2.282 44.301 42.059 -0.066 0.000 1.337 71 L HN 0.736 nan 8.230 nan 0.000 0.438 72 S N -1.160 114.509 115.700 -0.053 0.000 2.651 72 S HA 0.623 5.093 4.470 0.000 0.000 0.279 72 S C -0.496 174.055 174.600 -0.082 0.000 1.148 72 S CA -0.575 57.568 58.200 -0.095 0.000 0.837 72 S CB 1.654 64.919 63.200 0.108 0.000 1.138 72 S HN 0.694 nan 8.310 nan 0.000 0.478 73 S N 0.413 116.025 115.700 -0.146 0.000 2.626 73 S HA 0.579 5.049 4.470 0.000 0.000 0.257 73 S C -0.041 174.692 174.600 0.223 0.000 1.288 73 S CA -0.646 57.554 58.200 -0.001 0.000 0.980 73 S CB 0.093 63.274 63.200 -0.032 0.000 0.975 73 S HN 0.907 nan 8.310 nan 0.000 0.577 74 V N 1.587 121.622 119.914 0.202 0.000 2.407 74 V HA 0.383 4.503 4.120 0.000 0.000 0.278 74 V C 0.054 176.262 176.094 0.189 0.000 1.037 74 V CA -0.551 61.912 62.300 0.272 0.000 0.900 74 V CB 0.595 32.521 31.823 0.172 0.000 0.983 74 V HN 0.699 nan 8.190 nan 0.000 0.459 75 L N 6.011 127.336 121.223 0.170 0.000 2.358 75 L HA 0.556 4.896 4.340 0.000 0.000 0.268 75 L C -2.084 174.738 176.870 -0.080 0.000 1.032 75 L CA -1.876 52.900 54.840 -0.106 0.000 0.805 75 L CB 1.468 43.256 42.059 -0.453 0.000 1.253 75 L HN 0.450 nan 8.230 nan 0.000 0.452 76 P HA 0.062 nan 4.420 nan 0.000 0.269 76 P C 0.428 177.709 177.300 -0.032 0.000 1.215 76 P CA -0.328 62.696 63.100 -0.128 0.000 0.780 76 P CB 0.529 32.097 31.700 -0.220 0.000 0.898 77 T N -2.571 112.012 114.554 0.049 0.000 2.985 77 T HA -0.066 4.284 4.350 0.000 0.000 0.266 77 T C 0.436 175.195 174.700 0.099 0.000 1.076 77 T CA 0.921 63.055 62.100 0.056 0.000 1.135 77 T CB -0.521 68.382 68.868 0.058 0.000 0.890 77 T HN 0.624 nan 8.240 nan 0.000 0.480 78 H N -1.341 117.751 119.070 0.037 0.000 2.966 78 H HA 0.444 5.000 4.556 0.000 0.000 0.347 78 H C -2.059 173.405 175.328 0.227 0.000 1.048 78 H CA -1.251 54.828 56.048 0.052 0.000 1.295 78 H CB 1.478 31.252 29.762 0.021 0.000 1.744 78 H HN 0.331 nan 8.280 nan 0.000 0.513 79 W N 5.589 126.927 121.300 0.064 0.000 3.083 79 W HA 0.343 5.003 4.660 -0.000 0.000 0.333 79 W C -1.165 175.345 176.519 -0.015 0.000 1.217 79 W CA -0.982 56.326 57.345 -0.060 0.000 1.170 79 W CB 2.330 31.742 29.460 -0.080 0.000 1.437 79 W HN 0.544 nan 8.180 nan 0.000 0.557 80 R N 2.214 122.393 120.500 -0.535 0.000 2.390 80 R HA 0.213 4.553 4.340 0.000 0.000 0.291 80 R C 0.337 176.585 176.300 -0.086 0.000 1.070 80 R CA 0.045 55.945 56.100 -0.334 0.000 1.014 80 R CB 0.989 30.990 30.300 -0.498 0.000 1.007 80 R HN 0.407 nan 8.270 nan 0.000 0.466 81 S N 3.833 119.541 115.700 0.013 0.000 2.546 81 S HA -0.036 4.434 4.470 0.000 0.000 0.290 81 S C 0.546 175.190 174.600 0.072 0.000 1.290 81 S CA 0.064 58.319 58.200 0.092 0.000 1.069 81 S CB 0.657 63.904 63.200 0.078 0.000 0.846 81 S HN 0.991 nan 8.310 nan 0.000 0.495 82 N N 0.210 118.987 118.700 0.128 0.000 2.863 82 N HA -0.212 4.528 4.740 0.000 0.000 0.245 82 N C -0.354 175.221 175.510 0.108 0.000 1.001 82 N CA 1.661 54.773 53.050 0.102 0.000 0.901 82 N CB -1.187 37.334 38.487 0.057 0.000 1.124 82 N HN 0.934 nan 8.380 nan 0.000 0.582 83 K N 0.529 121.009 120.400 0.133 0.000 2.205 83 K HA 0.277 4.598 4.320 0.000 0.000 0.279 83 K C -0.367 176.460 176.600 0.378 0.000 1.027 83 K CA -0.182 56.198 56.287 0.156 0.000 0.932 83 K CB 0.526 32.979 32.500 -0.079 0.000 1.032 83 K HN 0.085 nan 8.250 nan 0.000 0.466 84 T N 4.324 119.053 114.554 0.292 0.000 2.933 84 T HA -0.003 4.347 4.350 0.000 0.000 0.306 84 T C 0.494 175.429 174.700 0.392 0.000 1.045 84 T CA 0.016 62.278 62.100 0.270 0.000 1.143 84 T CB 0.115 69.090 68.868 0.178 0.000 1.003 84 T HN 0.409 nan 8.240 nan 0.000 0.540 85 L N 5.844 127.168 121.223 0.168 0.000 2.452 85 L HA 0.181 4.521 4.340 0.000 0.000 0.267 85 L C -0.553 176.250 176.870 -0.111 0.000 1.188 85 L CA -1.607 53.155 54.840 -0.130 0.000 0.821 85 L CB 0.486 42.460 42.059 -0.142 0.000 1.102 85 L HN 0.547 nan 8.230 nan 0.000 0.470 86 P HA 0.022 nan 4.420 nan 0.000 0.222 86 P C 0.157 177.414 177.300 -0.072 0.000 1.153 86 P CA 1.144 64.166 63.100 -0.130 0.000 0.798 86 P CB 0.528 32.099 31.700 -0.216 0.000 0.796 87 I N 0.109 120.619 120.570 -0.099 0.000 2.439 87 I HA 0.382 4.552 4.170 0.000 0.000 0.283 87 I C 0.066 176.198 176.117 0.025 0.000 1.023 87 I CA -1.397 59.892 61.300 -0.018 0.000 1.100 87 I CB 1.885 39.882 38.000 -0.006 0.000 1.238 87 I HN -0.168 nan 8.210 nan 0.000 0.445 88 A N 6.067 128.923 122.820 0.060 0.000 2.540 88 A HA 0.125 4.445 4.320 0.000 0.000 0.239 88 A C -0.494 177.189 177.584 0.165 0.000 1.061 88 A CA 0.256 52.361 52.037 0.113 0.000 0.758 88 A CB -0.024 19.038 19.000 0.105 0.000 0.991 88 A HN 0.560 nan 8.150 nan 0.000 0.502 89 F N 2.176 122.144 119.950 0.030 0.000 2.443 89 F HA 0.444 4.971 4.527 0.000 0.000 0.353 89 F C 0.447 176.343 175.800 0.160 0.000 1.101 89 F CA 0.299 58.296 58.000 -0.005 0.000 1.226 89 F CB 0.690 39.561 39.000 -0.215 0.000 1.140 89 F HN 0.540 nan 8.300 nan 0.000 0.557 90 K N 4.635 124.701 120.400 -0.556 0.000 2.427 90 K HA 0.622 4.942 4.320 0.000 0.000 0.252 90 K C -1.636 174.592 176.600 -0.620 0.000 0.931 90 K CA -1.017 55.053 56.287 -0.362 0.000 0.793 90 K CB 2.598 34.991 32.500 -0.180 0.000 1.211 90 K HN 0.334 nan 8.250 nan 0.000 0.426 91 V N 2.754 122.505 119.914 -0.272 0.000 2.459 91 V HA 0.374 4.494 4.120 0.000 0.000 0.295 91 V C -0.595 175.480 176.094 -0.033 0.000 1.029 91 V CA -0.882 61.329 62.300 -0.149 0.000 0.874 91 V CB 1.755 33.571 31.823 -0.012 0.000 0.985 91 V HN 0.463 nan 8.190 nan 0.000 0.438 92 V N 3.976 123.891 119.914 0.001 0.000 2.409 92 V HA 0.704 4.824 4.120 0.000 0.000 0.291 92 V C 0.396 176.555 176.094 0.108 0.000 1.020 92 V CA -0.657 61.640 62.300 -0.005 0.000 0.848 92 V CB 1.704 33.430 31.823 -0.162 0.000 0.990 92 V HN 0.974 nan 8.190 nan 0.000 0.430 93 A N 4.982 127.863 122.820 0.101 0.000 2.320 93 A HA 0.664 4.984 4.320 0.000 0.000 0.287 93 A C 0.707 178.215 177.584 -0.126 0.000 1.181 93 A CA -0.343 51.681 52.037 -0.022 0.000 0.831 93 A CB 0.409 19.448 19.000 0.066 0.000 1.102 93 A HN 0.915 nan 8.150 nan 0.000 0.513 94 L N 2.730 123.803 121.223 -0.250 0.000 2.446 94 L HA 0.164 4.504 4.340 0.000 0.000 0.219 94 L C 1.533 178.304 176.870 -0.163 0.000 1.116 94 L CA 0.539 55.275 54.840 -0.174 0.000 0.844 94 L CB -0.352 41.601 42.059 -0.177 0.000 0.970 94 L HN 0.775 nan 8.230 nan 0.000 0.457 95 G N -1.117 107.549 108.800 -0.224 0.000 2.613 95 G HA2 0.269 4.229 3.960 0.000 0.000 0.303 95 G HA3 0.269 4.229 3.960 0.000 0.000 0.303 95 G C -1.262 173.582 174.900 -0.093 0.000 1.312 95 G CA -0.467 44.538 45.100 -0.158 0.000 1.036 95 G HN -0.114 nan 8.290 nan 0.000 0.513 96 D N -0.371 119.996 120.400 -0.055 0.000 2.343 96 D HA 0.421 5.061 4.640 0.000 0.000 0.255 96 D C -0.337 175.967 176.300 0.006 0.000 1.187 96 D CA 0.373 54.362 54.000 -0.018 0.000 0.875 96 D CB 1.528 42.321 40.800 -0.011 0.000 1.136 96 D HN 0.049 nan 8.370 nan 0.000 0.469 97 V N 5.115 125.045 119.914 0.026 0.000 2.524 97 V HA 0.306 4.426 4.120 0.000 0.000 0.297 97 V C -2.165 173.957 176.094 0.046 0.000 1.035 97 V CA -1.595 60.740 62.300 0.059 0.000 0.867 97 V CB 1.908 33.798 31.823 0.111 0.000 1.004 97 V HN 0.441 nan 8.190 nan 0.000 0.426 98 P HA 0.173 nan 4.420 nan 0.000 0.269 98 P C -0.479 176.839 177.300 0.030 0.000 1.209 98 P CA -0.242 62.877 63.100 0.031 0.000 0.776 98 P CB 0.399 32.118 31.700 0.031 0.000 0.876 99 D N 1.113 121.525 120.400 0.020 0.000 2.506 99 D HA 0.233 4.873 4.640 0.000 0.000 0.234 99 D C 1.644 177.951 176.300 0.011 0.000 1.143 99 D CA 1.954 55.962 54.000 0.013 0.000 0.871 99 D CB 0.015 40.819 40.800 0.007 0.000 1.190 99 D HN 0.678 nan 8.370 nan 0.000 0.459 100 G N 1.696 110.499 108.800 0.004 0.000 2.217 100 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 100 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 100 G C 0.629 175.536 174.900 0.012 0.000 0.990 100 G CA 0.356 45.456 45.100 -0.000 0.000 0.627 100 G HN 0.618 nan 8.290 nan 0.000 0.522 101 T N 2.444 117.018 114.554 0.034 0.000 2.902 101 T HA 0.449 4.799 4.350 0.000 0.000 0.301 101 T C 0.921 175.665 174.700 0.072 0.000 1.012 101 T CA 0.218 62.359 62.100 0.068 0.000 1.151 101 T CB 0.825 69.746 68.868 0.088 0.000 0.946 101 T HN 0.356 nan 8.240 nan 0.000 0.542 102 L N 3.302 124.597 121.223 0.120 0.000 2.399 102 L HA 0.624 4.964 4.340 0.000 0.000 0.266 102 L C -0.210 176.827 176.870 0.278 0.000 1.114 102 L CA -0.869 54.049 54.840 0.130 0.000 0.804 102 L CB 1.097 43.192 42.059 0.060 0.000 1.146 102 L HN 0.318 nan 8.230 nan 0.000 0.451 103 V N 0.791 120.817 119.914 0.186 0.000 2.623 103 V HA 0.454 4.574 4.120 0.000 0.000 0.304 103 V C -0.357 175.929 176.094 0.320 0.000 1.054 103 V CA -0.478 61.948 62.300 0.209 0.000 0.882 103 V CB 2.095 33.993 31.823 0.126 0.000 1.002 103 V HN 0.802 nan 8.190 nan 0.000 0.424 104 T N 3.875 118.647 114.554 0.365 0.000 2.876 104 T HA 0.717 5.067 4.350 0.000 0.000 0.289 104 T C -0.223 174.602 174.700 0.209 0.000 1.014 104 T CA -0.476 61.832 62.100 0.346 0.000 0.986 104 T CB 1.973 71.062 68.868 0.368 0.000 1.021 104 T HN 0.746 nan 8.240 nan 0.000 0.458 108 G N 0.603 109.232 108.800 -0.285 0.000 2.495 108 G HA2 0.783 4.743 3.960 0.000 0.000 0.294 108 G HA3 0.783 4.743 3.960 0.000 0.000 0.294 108 G C -1.359 173.635 174.900 0.157 0.000 1.397 108 G CA 0.293 45.271 45.100 -0.203 0.000 0.790 108 G HN 2.057 nan 8.290 nan 0.000 0.486 109 N N -2.255 116.567 118.700 0.204 0.000 3.449 109 N HA 0.330 5.070 4.740 0.000 0.000 0.312 109 N C 0.408 176.004 175.510 0.144 0.000 1.582 109 N CA 0.193 53.364 53.050 0.201 0.000 0.850 109 N CB 0.276 38.910 38.487 0.246 0.000 1.822 109 N HN 0.460 nan 8.380 nan 0.000 0.577 110 D N -0.891 119.575 120.400 0.109 0.000 2.264 110 D HA -0.100 4.540 4.640 0.000 0.000 0.208 110 D C 0.610 176.967 176.300 0.094 0.000 0.966 110 D CA 1.307 55.359 54.000 0.087 0.000 0.864 110 D CB -0.143 40.692 40.800 0.059 0.000 0.933 110 D HN 0.724 nan 8.370 nan 0.000 0.499 111 E N -0.863 119.400 120.200 0.106 0.000 2.385 111 E HA 0.035 4.385 4.350 0.000 0.000 0.194 111 E C 0.078 176.761 176.600 0.137 0.000 1.013 111 E CA 0.105 56.568 56.400 0.105 0.000 0.866 111 E CB 0.155 29.908 29.700 0.088 0.000 0.832 111 E HN 0.069 nan 8.360 nan 0.000 0.500 112 N N -0.174 118.623 118.700 0.162 0.000 2.664 112 N HA -0.018 4.722 4.740 0.000 0.000 0.268 112 N C 0.000 175.546 175.510 0.059 0.000 1.222 112 N CA -0.318 52.809 53.050 0.129 0.000 0.805 112 N CB 0.411 38.992 38.487 0.155 0.000 1.399 112 N HN 0.002 nan 8.380 nan 0.000 0.547 113 Y N 1.716 122.022 120.300 0.011 0.000 2.274 113 Y HA 0.200 4.750 4.550 0.000 0.000 0.290 113 Y C 0.379 176.250 175.900 -0.049 0.000 1.145 113 Y CA 0.499 58.595 58.100 -0.007 0.000 1.203 113 Y CB 0.001 38.460 38.460 -0.002 0.000 0.984 113 Y HN 0.300 nan 8.280 nan 0.000 0.533 114 S N 0.432 115.604 115.700 -0.880 0.000 2.609 114 S HA 0.709 5.179 4.470 0.000 0.000 0.250 114 S C -0.818 173.420 174.600 -0.604 0.000 1.112 114 S CA -0.497 57.282 58.200 -0.701 0.000 1.102 114 S CB -0.042 62.754 63.200 -0.674 0.000 1.124 114 S HN 0.717 nan 8.310 nan 0.000 0.460 115 A N 3.212 125.707 122.820 -0.541 0.000 2.354 115 A HA 0.537 4.857 4.320 0.000 0.000 0.269 115 A C 0.282 177.680 177.584 -0.309 0.000 1.109 115 A CA -0.413 51.349 52.037 -0.457 0.000 0.800 115 A CB 0.279 18.763 19.000 -0.860 0.000 1.045 115 A HN 0.844 nan 8.150 nan 0.000 0.489 116 E N 1.366 121.458 120.200 -0.180 0.000 2.415 116 E HA 0.320 4.670 4.350 0.000 0.000 0.263 116 E C -0.913 175.610 176.600 -0.129 0.000 0.995 116 E CA 0.194 56.516 56.400 -0.129 0.000 0.915 116 E CB 0.249 29.910 29.700 -0.066 0.000 0.951 116 E HN 0.544 nan 8.360 nan 0.000 0.449 117 L N 3.250 124.379 121.223 -0.157 0.000 2.301 117 L HA 0.631 4.971 4.340 0.000 0.000 0.264 117 L C -0.277 176.512 176.870 -0.134 0.000 1.016 117 L CA -1.236 53.479 54.840 -0.208 0.000 0.821 117 L CB 1.876 43.747 42.059 -0.313 0.000 1.346 117 L HN 0.414 nan 8.230 nan 0.000 0.429 118 R N 0.908 121.328 120.500 -0.134 0.000 2.599 118 R HA 0.418 4.758 4.340 0.000 0.000 0.295 118 R C -0.793 175.473 176.300 -0.056 0.000 0.963 118 R CA -0.455 55.603 56.100 -0.069 0.000 0.883 118 R CB 0.822 31.102 30.300 -0.033 0.000 1.171 118 R HN 0.643 nan 8.270 nan 0.000 0.450 119 N N 2.151 120.844 118.700 -0.010 0.000 2.727 119 N HA -0.193 4.547 4.740 0.000 0.000 0.251 119 N C -0.688 174.890 175.510 0.113 0.000 1.040 119 N CA 1.081 54.156 53.050 0.041 0.000 0.712 119 N CB -1.096 37.422 38.487 0.052 0.000 0.912 119 N HN 0.656 nan 8.380 nan 0.000 0.545 120 A N -0.994 121.873 122.820 0.079 0.000 2.370 120 A HA 0.268 4.588 4.320 0.000 0.000 0.238 120 A C 0.658 178.448 177.584 0.343 0.000 1.289 120 A CA 0.481 52.594 52.037 0.126 0.000 0.885 120 A CB 0.454 19.432 19.000 -0.037 0.000 0.961 120 A HN 0.238 nan 8.150 nan 0.000 0.499 121 T N 0.212 114.922 114.554 0.260 0.000 2.876 121 T HA 0.703 5.053 4.350 0.000 0.000 0.289 121 T C -0.385 174.183 174.700 -0.221 0.000 1.014 121 T CA 0.167 62.333 62.100 0.109 0.000 0.986 121 T CB 1.730 70.617 68.868 0.031 0.000 1.021 121 T HN 0.602 nan 8.240 nan 0.000 0.458 122 A N 1.412 123.920 122.820 -0.520 0.000 2.566 122 A HA 1.003 5.323 4.320 0.000 0.000 0.292 122 A C -0.840 176.544 177.584 -0.334 0.000 1.112 122 A CA -0.738 50.900 52.037 -0.666 0.000 0.707 122 A CB 1.357 19.480 19.000 -1.462 0.000 1.302 122 A HN 1.085 nan 8.150 nan 0.000 0.409 126 N N 3.864 122.574 118.700 0.017 0.000 2.727 126 N HA -0.255 4.485 4.740 0.000 0.000 0.249 126 N C -0.699 174.832 175.510 0.035 0.000 1.048 126 N CA 1.091 54.155 53.050 0.023 0.000 0.714 126 N CB -0.689 37.812 38.487 0.023 0.000 0.959 126 N HN 0.823 nan 8.380 nan 0.000 0.544 127 Q N -3.662 116.158 119.800 0.033 0.000 2.460 127 Q HA -0.213 4.127 4.340 0.000 0.000 0.248 127 Q C -1.157 174.867 176.000 0.041 0.000 0.847 127 Q CA 1.199 57.025 55.803 0.039 0.000 1.214 127 Q CB -0.992 27.762 28.738 0.027 0.000 1.523 127 Q HN 0.400 nan 8.270 nan 0.000 0.602 128 V N -0.193 119.741 119.914 0.035 0.000 2.588 128 V HA 0.786 4.906 4.120 0.000 0.000 0.304 128 V C -0.233 175.859 176.094 -0.002 0.000 1.042 128 V CA -0.268 62.042 62.300 0.018 0.000 0.877 128 V CB 1.934 33.781 31.823 0.041 0.000 0.996 128 V HN 0.172 nan 8.190 nan 0.000 0.425 129 A N 4.824 127.633 122.820 -0.018 0.000 2.277 129 A HA 0.693 5.013 4.320 0.000 0.000 0.318 129 A C -0.062 177.475 177.584 -0.078 0.000 1.339 129 A CA -0.570 51.417 52.037 -0.082 0.000 0.875 129 A CB 0.374 19.317 19.000 -0.095 0.000 1.158 129 A HN 0.828 nan 8.150 nan 0.000 0.514 130 R N 2.893 123.340 120.500 -0.088 0.000 2.229 130 R HA 0.479 4.819 4.340 0.000 0.000 0.328 130 R C -1.575 174.686 176.300 -0.064 0.000 1.009 130 R CA -0.402 55.697 56.100 -0.001 0.000 0.864 130 R CB 0.344 30.653 30.300 0.015 0.000 1.085 130 R HN 0.512 nan 8.270 nan 0.000 0.453 131 F N 3.902 123.868 119.950 0.028 0.000 2.421 131 F HA 0.118 4.646 4.527 0.000 0.000 0.358 131 F C 1.500 177.326 175.800 0.043 0.000 1.115 131 F CA -0.376 57.656 58.000 0.054 0.000 1.160 131 F CB 1.065 40.137 39.000 0.120 0.000 1.123 131 F HN 0.644 nan 8.300 nan 0.000 0.508 132 N N 1.485 120.259 118.700 0.123 0.000 2.244 132 N HA -0.166 4.574 4.740 0.000 0.000 0.183 132 N C 0.226 175.798 175.510 0.104 0.000 1.016 132 N CA 1.383 54.487 53.050 0.090 0.000 0.866 132 N CB 0.126 38.637 38.487 0.041 0.000 0.980 132 N HN 0.603 nan 8.380 nan 0.000 0.430 133 D N -0.773 119.700 120.400 0.121 0.000 3.453 133 D HA 0.069 4.709 4.640 0.000 0.000 0.312 133 D C -1.452 174.894 176.300 0.077 0.000 1.349 133 D CA -0.479 53.575 54.000 0.091 0.000 0.739 133 D CB -0.470 40.369 40.800 0.065 0.000 1.312 133 D HN 0.120 nan 8.370 nan 0.000 0.628 134 L N 1.441 122.716 121.223 0.088 0.000 2.499 134 L HA 0.387 4.727 4.340 0.000 0.000 0.273 134 L C -0.340 176.476 176.870 -0.091 0.000 1.195 134 L CA 0.813 55.626 54.840 -0.045 0.000 0.882 134 L CB 0.156 42.115 42.059 -0.167 0.000 1.133 134 L HN 0.122 nan 8.230 nan 0.000 0.483 135 R N 4.553 124.962 120.500 -0.152 0.000 2.744 135 R HA 0.429 4.769 4.340 0.000 0.000 0.279 135 R C -1.443 174.729 176.300 -0.212 0.000 0.977 135 R CA -0.680 55.388 56.100 -0.054 0.000 0.906 135 R CB 1.497 31.828 30.300 0.052 0.000 1.197 135 R HN 0.428 nan 8.270 nan 0.000 0.463 136 F N 1.551 121.528 119.950 0.044 0.000 2.371 136 F HA 0.188 4.715 4.527 -0.000 0.000 0.363 136 F C 1.174 177.018 175.800 0.073 0.000 1.122 136 F CA -0.393 57.635 58.000 0.046 0.000 1.129 136 F CB 1.259 40.317 39.000 0.096 0.000 1.173 136 F HN 0.249 nan 8.300 nan 0.000 0.489 137 V N 2.310 122.308 119.914 0.139 0.000 2.521 137 V HA 0.158 4.278 4.120 0.000 0.000 0.239 137 V C 1.580 177.749 176.094 0.125 0.000 1.053 137 V CA 0.713 63.075 62.300 0.103 0.000 1.073 137 V CB -0.707 31.137 31.823 0.034 0.000 0.746 137 V HN 0.784 nan 8.190 nan 0.000 0.476 138 G N 0.812 109.678 108.800 0.110 0.000 2.491 138 G HA2 0.327 4.287 3.960 0.000 0.000 0.238 138 G HA3 0.327 4.287 3.960 0.000 0.000 0.238 138 G C -0.251 174.837 174.900 0.313 0.000 1.277 138 G CA -0.168 45.019 45.100 0.145 0.000 0.851 138 G HN 0.374 nan 8.290 nan 0.000 0.573 139 R N 0.427 121.082 120.500 0.259 0.000 2.407 139 R HA 0.348 4.688 4.340 0.000 0.000 0.303 139 R C 1.396 177.767 176.300 0.118 0.000 0.981 139 R CA -0.067 56.144 56.100 0.185 0.000 0.905 139 R CB 1.625 31.972 30.300 0.079 0.000 1.099 139 R HN 0.613 nan 8.270 nan 0.000 0.459 140 S N 1.058 116.585 115.700 -0.288 0.000 2.478 140 S HA 0.174 4.644 4.470 0.000 0.000 0.222 140 S C 1.028 175.454 174.600 -0.291 0.000 1.008 140 S CA 0.169 57.984 58.200 -0.641 0.000 0.928 140 S CB -0.076 62.370 63.200 -1.257 0.000 0.781 140 S HN 0.976 nan 8.310 nan 0.000 0.518 141 G N 1.648 110.336 108.800 -0.187 0.000 2.796 141 G HA2 -0.210 3.750 3.960 0.000 0.000 0.571 141 G HA3 -0.210 3.750 3.960 0.000 0.000 0.571 141 G C 0.115 174.908 174.900 -0.179 0.000 1.370 141 G CA -0.259 44.762 45.100 -0.132 0.000 0.856 141 G HN 0.348 nan 8.290 nan 0.000 0.538 142 R N 0.333 120.753 120.500 -0.134 0.000 2.275 142 R HA 0.151 4.491 4.340 0.000 0.000 0.199 142 R C 2.535 178.742 176.300 -0.155 0.000 0.989 142 R CA 1.047 57.054 56.100 -0.155 0.000 1.016 142 R CB 0.063 30.311 30.300 -0.088 0.000 0.918 142 R HN 0.714 nan 8.270 nan 0.000 0.473 143 G N 0.251 108.973 108.800 -0.130 0.000 2.887 143 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 143 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 143 G C 0.303 175.130 174.900 -0.122 0.000 1.152 143 G CA -0.020 45.016 45.100 -0.108 0.000 0.769 143 G HN 0.015 nan 8.290 nan 0.000 0.541 144 K N -0.419 119.880 120.400 -0.169 0.000 2.466 144 K HA 0.668 4.988 4.320 0.000 0.000 0.260 144 K C -1.208 175.220 176.600 -0.287 0.000 1.011 144 K CA -0.542 55.636 56.287 -0.181 0.000 0.871 144 K CB 2.199 34.609 32.500 -0.149 0.000 1.404 144 K HN 0.039 nan 8.250 nan 0.000 0.450 145 S N 0.059 115.598 115.700 -0.268 0.000 2.704 145 S HA 0.674 5.145 4.470 0.000 0.000 0.296 145 S C -1.356 173.099 174.600 -0.241 0.000 1.138 145 S CA -0.723 57.280 58.200 -0.328 0.000 0.875 145 S CB 0.703 63.795 63.200 -0.181 0.000 1.151 145 S HN 0.331 nan 8.310 nan 0.000 0.500 146 F N 1.235 121.160 119.950 -0.042 0.000 2.492 146 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 146 F C 0.869 176.671 175.800 0.002 0.000 1.079 146 F CA -0.881 57.111 58.000 -0.014 0.000 0.967 146 F CB 1.185 40.185 39.000 0.000 0.000 1.169 146 F HN 0.301 nan 8.300 nan 0.000 0.472 147 T N 3.646 118.341 114.554 0.236 0.000 2.845 147 T HA 0.445 4.795 4.350 0.000 0.000 0.288 147 T C -0.833 173.946 174.700 0.132 0.000 0.980 147 T CA -0.288 61.904 62.100 0.154 0.000 1.071 147 T CB 0.823 69.757 68.868 0.109 0.000 0.941 147 T HN 0.350 nan 8.240 nan 0.000 0.487 148 L N 4.064 125.371 121.223 0.140 0.000 2.280 148 L HA 0.450 4.790 4.340 0.000 0.000 0.287 148 L C -0.013 176.910 176.870 0.088 0.000 1.023 148 L CA 0.011 54.902 54.840 0.085 0.000 0.819 148 L CB 1.095 43.173 42.059 0.032 0.000 1.212 148 L HN 0.586 nan 8.230 nan 0.000 0.420 149 T N 6.156 120.729 114.554 0.033 0.000 2.837 149 T HA 0.586 4.936 4.350 0.000 0.000 0.285 149 T C -0.075 174.626 174.700 0.002 0.000 0.984 149 T CA -0.089 62.026 62.100 0.025 0.000 1.049 149 T CB 0.795 69.668 68.868 0.009 0.000 0.947 149 T HN 0.376 nan 8.240 nan 0.000 0.472 150 I N 2.654 123.221 120.570 -0.004 0.000 2.378 150 I HA 0.330 4.500 4.170 0.000 0.000 0.291 150 I C 0.169 176.198 176.117 -0.147 0.000 0.992 150 I CA -0.558 60.721 61.300 -0.035 0.000 1.154 150 I CB 1.752 39.743 38.000 -0.014 0.000 1.315 150 I HN 0.500 nan 8.210 nan 0.000 0.448 151 T N 5.662 120.111 114.554 -0.175 0.000 2.792 151 T HA 0.481 4.831 4.350 0.000 0.000 0.280 151 T C -0.315 174.066 174.700 -0.531 0.000 0.990 151 T CA -0.486 61.374 62.100 -0.400 0.000 0.960 151 T CB 1.729 70.309 68.868 -0.479 0.000 0.939 151 T HN 0.162 nan 8.240 nan 0.000 0.439 152 V N 4.165 123.723 119.914 -0.593 0.000 2.357 152 V HA 0.358 4.478 4.120 0.000 0.000 0.284 152 V C -0.431 175.417 176.094 -0.409 0.000 1.018 152 V CA -0.749 61.303 62.300 -0.413 0.000 0.841 152 V CB 0.833 32.414 31.823 -0.402 0.000 0.991 152 V HN 0.878 nan 8.190 nan 0.000 0.437 153 F N 3.396 123.343 119.950 -0.005 0.000 2.833 153 F HA 0.167 4.694 4.527 0.000 0.000 0.327 153 F C 1.695 177.510 175.800 0.026 0.000 1.184 153 F CA -0.403 57.603 58.000 0.010 0.000 1.328 153 F CB -0.521 38.481 39.000 0.003 0.000 1.440 153 F HN 0.597 nan 8.300 nan 0.000 0.569 154 T N -2.639 111.981 114.554 0.110 0.000 2.667 154 T HA 0.046 4.396 4.350 0.000 0.000 0.305 154 T C 0.226 174.987 174.700 0.101 0.000 1.022 154 T CA -0.748 61.414 62.100 0.104 0.000 0.995 154 T CB 0.713 69.639 68.868 0.096 0.000 1.026 154 T HN 0.214 nan 8.240 nan 0.000 0.527 155 N N 2.246 120.993 118.700 0.079 0.000 2.621 155 N HA 0.409 5.149 4.740 0.000 0.000 0.237 155 N C -2.293 173.249 175.510 0.052 0.000 0.997 155 N CA -1.654 51.438 53.050 0.069 0.000 0.918 155 N CB 0.218 38.740 38.487 0.058 0.000 1.122 155 N HN 0.600 nan 8.380 nan 0.000 0.510 156 P HA 0.566 nan 4.420 nan 0.000 0.280 156 P C -2.893 174.433 177.300 0.043 0.000 1.272 156 P CA -1.483 61.649 63.100 0.055 0.000 0.819 156 P CB 0.232 31.957 31.700 0.042 0.000 1.122 157 P HA 0.166 nan 4.420 nan 0.000 0.269 157 P C -0.601 176.651 177.300 -0.081 0.000 1.215 157 P CA 0.239 63.291 63.100 -0.080 0.000 0.780 157 P CB 0.358 31.962 31.700 -0.161 0.000 0.898 158 Q N 0.264 119.986 119.800 -0.129 0.000 2.342 158 Q HA 0.575 4.915 4.340 0.000 0.000 0.267 158 Q C -1.143 174.753 176.000 -0.173 0.000 1.038 158 Q CA -1.031 54.737 55.803 -0.059 0.000 0.832 158 Q CB 2.135 30.939 28.738 0.110 0.000 1.323 158 Q HN 0.137 nan 8.270 nan 0.000 0.448 159 V N 1.052 120.906 119.914 -0.100 0.000 2.513 159 V HA 0.877 4.997 4.120 0.000 0.000 0.299 159 V C -0.580 175.482 176.094 -0.054 0.000 1.035 159 V CA -0.554 61.679 62.300 -0.112 0.000 0.889 159 V CB 1.460 33.243 31.823 -0.066 0.000 0.988 159 V HN 0.880 nan 8.190 nan 0.000 0.440 160 A N 2.696 125.472 122.820 -0.073 0.000 2.527 160 A HA 0.905 5.225 4.320 0.000 0.000 0.293 160 A C -0.531 177.072 177.584 0.032 0.000 1.117 160 A CA -0.648 51.392 52.037 0.006 0.000 0.723 160 A CB 2.292 21.289 19.000 -0.005 0.000 1.313 160 A HN 0.669 nan 8.150 nan 0.000 0.411 161 T N -0.096 114.502 114.554 0.073 0.000 2.861 161 T HA 0.515 4.865 4.350 0.000 0.000 0.287 161 T C -1.015 173.778 174.700 0.156 0.000 1.003 161 T CA -0.193 61.970 62.100 0.106 0.000 0.977 161 T CB 0.385 69.301 68.868 0.080 0.000 0.996 161 T HN 0.602 nan 8.240 nan 0.000 0.448 162 Y N 3.945 124.306 120.300 0.101 0.000 2.578 162 Y HA 0.125 4.675 4.550 -0.000 0.000 0.339 162 Y C 1.744 177.762 175.900 0.197 0.000 1.231 162 Y CA 0.429 58.625 58.100 0.160 0.000 1.461 162 Y CB 0.527 39.070 38.460 0.138 0.000 1.323 162 Y HN 0.921 nan 8.280 nan 0.000 0.590 163 H N 2.275 120.883 119.070 -0.769 0.000 2.551 163 H HA 0.363 4.919 4.556 0.000 0.000 0.266 163 H C -0.163 174.974 175.328 -0.319 0.000 0.977 163 H CA -0.191 55.599 56.048 -0.429 0.000 1.163 163 H CB 0.296 29.845 29.762 -0.355 0.000 1.381 163 H HN 0.282 nan 8.280 nan 0.000 0.581 164 R N 0.657 120.916 120.500 -0.402 0.000 2.808 164 R HA 0.573 4.913 4.340 0.000 0.000 0.272 164 R C -0.735 175.615 176.300 0.083 0.000 0.995 164 R CA -0.527 55.456 56.100 -0.194 0.000 0.917 164 R CB 1.766 31.918 30.300 -0.247 0.000 1.217 164 R HN 0.256 nan 8.270 nan 0.000 0.471 165 A N 1.645 124.483 122.820 0.031 0.000 2.332 165 A HA 0.521 4.841 4.320 0.000 0.000 0.258 165 A C -0.145 177.456 177.584 0.028 0.000 1.087 165 A CA -0.264 51.803 52.037 0.050 0.000 0.802 165 A CB 0.376 19.375 19.000 -0.001 0.000 1.042 165 A HN 0.673 nan 8.150 nan 0.000 0.489 166 I N 0.436 120.997 120.570 -0.015 0.000 2.466 166 I HA 0.428 4.598 4.170 0.000 0.000 0.289 166 I C -0.292 175.722 176.117 -0.173 0.000 1.026 166 I CA -0.625 60.603 61.300 -0.120 0.000 1.078 166 I CB 1.398 39.215 38.000 -0.305 0.000 1.249 166 I HN 0.721 nan 8.210 nan 0.000 0.429 167 K N 8.205 128.494 120.400 -0.184 0.000 2.183 167 K HA 0.529 4.849 4.320 0.000 0.000 0.274 167 K C -1.373 175.144 176.600 -0.139 0.000 1.009 167 K CA -0.585 55.529 56.287 -0.288 0.000 0.888 167 K CB 0.947 33.186 32.500 -0.435 0.000 1.078 167 K HN 0.500 nan 8.250 nan 0.000 0.459 168 I N 4.558 125.027 120.570 -0.168 0.000 2.439 168 I HA 0.210 4.380 4.170 0.000 0.000 0.285 168 I C 0.053 176.176 176.117 0.011 0.000 1.021 168 I CA -0.482 60.832 61.300 0.025 0.000 1.091 168 I CB 1.075 39.159 38.000 0.140 0.000 1.242 168 I HN 0.799 nan 8.210 nan 0.000 0.439 169 T N 1.524 116.139 114.554 0.102 0.000 2.887 169 T HA 0.420 4.770 4.350 0.000 0.000 0.292 169 T C 0.770 175.493 174.700 0.039 0.000 1.087 169 T CA -0.581 61.562 62.100 0.072 0.000 1.009 169 T CB 2.441 71.396 68.868 0.146 0.000 1.203 169 T HN 0.171 nan 8.240 nan 0.000 0.518 170 V N 0.366 120.290 119.914 0.016 0.000 2.515 170 V HA -0.054 4.066 4.120 0.000 0.000 0.250 170 V C 1.355 177.423 176.094 -0.043 0.000 1.058 170 V CA 2.140 64.435 62.300 -0.008 0.000 1.064 170 V CB -0.693 31.127 31.823 -0.005 0.000 0.675 170 V HN 0.899 nan 8.190 nan 0.000 0.461 171 D N -0.603 119.769 120.400 -0.046 0.000 2.355 171 D HA 0.293 4.933 4.640 0.000 0.000 0.206 171 D C 1.130 177.320 176.300 -0.183 0.000 1.010 171 D CA 1.097 55.040 54.000 -0.095 0.000 0.875 171 D CB 0.545 41.302 40.800 -0.071 0.000 0.966 171 D HN 0.617 nan 8.370 nan 0.000 0.512 172 G N 1.682 110.373 108.800 -0.183 0.000 2.741 172 G HA2 -0.200 3.760 3.960 0.000 0.000 0.222 172 G HA3 -0.200 3.760 3.960 0.000 0.000 0.222 172 G C -2.388 172.117 174.900 -0.658 0.000 1.364 172 G CA -0.524 44.304 45.100 -0.453 0.000 0.866 172 G HN 0.059 nan 8.290 nan 0.000 0.555 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 62.763 63.100 -0.562 0.000 0.800 173 P CB 0.000 31.463 31.700 -0.395 0.000 0.726