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 2hw4_1_A DATA FIRST_RESID -1 DATA SEQUENCE LYFQSMDLAL IPDVDIDSDG VFKYVLIRVH SAXXXXXXXX ESKEIVRGYK DATA SEQUENCE WAEYHADIYD KVSGDMQKQG CDCECLGGGR ISHQSQDKKI HVYGYSMAYG DATA SEQUENCE PAQHAISTEK IKAKYPDYEV TWAN 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.578 176.870 -0.487 0.000 1.165 -1 L CA 0.000 54.623 54.840 -0.361 0.000 0.813 -1 L CB 0.000 41.880 42.059 -0.298 0.000 0.961 0 Y N -0.038 120.178 120.300 -0.140 0.000 2.446 0 Y HA 0.783 5.177 4.550 -0.262 0.000 0.338 0 Y C -0.783 175.003 175.900 -0.190 0.000 1.055 0 Y CA -0.417 57.647 58.100 -0.061 0.000 1.101 0 Y CB 1.829 40.279 38.460 -0.015 0.000 1.221 0 Y HN 0.381 nan 8.280 nan 0.000 0.460 1 F N 1.354 121.406 119.950 0.171 0.000 2.427 1 F HA 0.355 4.725 4.527 -0.261 0.000 0.346 1 F C 0.059 175.908 175.800 0.081 0.000 1.120 1 F CA -0.924 57.132 58.000 0.093 0.000 1.033 1 F CB 1.528 40.564 39.000 0.060 0.000 1.126 1 F HN 0.333 nan 8.300 nan 0.000 0.462 2 Q N 2.802 122.719 119.800 0.195 0.000 2.294 2 Q HA 0.281 4.465 4.340 -0.261 0.000 0.257 2 Q C -0.392 175.683 176.000 0.125 0.000 0.955 2 Q CA -0.470 55.407 55.803 0.122 0.000 0.936 2 Q CB 1.007 29.786 28.738 0.068 0.000 1.188 2 Q HN 0.669 nan 8.270 nan 0.000 0.420 3 S N 3.333 119.091 115.700 0.096 0.000 2.592 3 S HA 0.344 4.657 4.470 -0.261 0.000 0.271 3 S C 0.240 174.872 174.600 0.053 0.000 1.326 3 S CA -0.900 57.344 58.200 0.075 0.000 1.024 3 S CB 0.564 63.801 63.200 0.061 0.000 0.921 3 S HN 0.786 nan 8.310 nan 0.000 0.527 4 M N 2.573 122.200 119.600 0.046 0.000 2.251 4 M HA 0.098 4.421 4.480 -0.261 0.000 0.343 4 M C -0.192 176.123 176.300 0.025 0.000 1.245 4 M CA 0.187 55.506 55.300 0.033 0.000 1.061 4 M CB -0.126 32.491 32.600 0.028 0.000 1.723 4 M HN 0.738 nan 8.290 nan 0.000 0.449 5 D N 4.320 124.731 120.400 0.019 0.000 2.338 5 D HA 0.070 4.553 4.640 -0.261 0.000 0.255 5 D C 0.858 177.163 176.300 0.008 0.000 1.237 5 D CA 0.205 54.213 54.000 0.012 0.000 0.883 5 D CB 0.380 41.186 40.800 0.009 0.000 1.087 5 D HN 0.758 nan 8.370 nan 0.000 0.485 6 L N 3.429 124.655 121.223 0.005 0.000 2.191 6 L HA -0.174 4.009 4.340 -0.261 0.000 0.212 6 L C 2.336 179.204 176.870 -0.004 0.000 1.103 6 L CA 0.996 55.835 54.840 -0.002 0.000 0.769 6 L CB -0.434 41.619 42.059 -0.011 0.000 0.908 6 L HN 0.486 nan 8.230 nan 0.000 0.438 7 A N 0.305 123.123 122.820 -0.003 0.000 2.032 7 A HA -0.181 3.982 4.320 -0.261 0.000 0.221 7 A C 2.099 179.682 177.584 -0.001 0.000 1.165 7 A CA 1.478 53.513 52.037 -0.004 0.000 0.645 7 A CB -0.549 18.449 19.000 -0.004 0.000 0.807 7 A HN 0.469 nan 8.150 nan 0.000 0.453 8 L N -0.769 120.456 121.223 0.002 0.000 2.592 8 L HA 0.249 4.433 4.340 -0.261 0.000 0.227 8 L C 0.005 176.880 176.870 0.008 0.000 1.127 8 L CA -0.186 54.657 54.840 0.005 0.000 0.884 8 L CB -0.110 41.953 42.059 0.007 0.000 1.065 8 L HN 0.249 nan 8.230 nan 0.000 0.457 9 I N 1.547 122.122 120.570 0.007 0.000 2.325 9 I HA 0.201 4.215 4.170 -0.261 0.000 0.291 9 I C -2.014 174.110 176.117 0.012 0.000 1.019 9 I CA -2.006 59.301 61.300 0.012 0.000 1.302 9 I CB 1.007 39.013 38.000 0.009 0.000 1.401 9 I HN -0.234 nan 8.210 nan 0.000 0.485 10 P HA -0.017 nan 4.420 nan 0.000 0.264 10 P C 0.002 177.313 177.300 0.018 0.000 1.193 10 P CA 0.071 63.182 63.100 0.019 0.000 0.763 10 P CB 0.580 32.301 31.700 0.035 0.000 0.810 11 D N 1.206 121.609 120.400 0.007 0.000 2.178 11 D HA -0.045 4.438 4.640 -0.261 0.000 0.202 11 D C 0.451 176.759 176.300 0.014 0.000 0.974 11 D CA 1.461 55.463 54.000 0.004 0.000 0.841 11 D CB 0.233 41.029 40.800 -0.007 0.000 0.953 11 D HN 0.128 nan 8.370 nan 0.000 0.478 12 V N 0.734 120.663 119.914 0.023 0.000 2.638 12 V HA 0.297 4.260 4.120 -0.261 0.000 0.306 12 V C -0.984 175.143 176.094 0.054 0.000 1.052 12 V CA -0.888 61.435 62.300 0.039 0.000 0.885 12 V CB 2.460 34.323 31.823 0.066 0.000 0.999 12 V HN -0.155 nan 8.190 nan 0.000 0.424 13 D N 4.403 124.826 120.400 0.040 0.000 2.336 13 D HA 0.538 5.021 4.640 -0.261 0.000 0.248 13 D C -0.735 175.506 176.300 -0.100 0.000 1.326 13 D CA -0.175 53.857 54.000 0.052 0.000 0.973 13 D CB 1.049 41.940 40.800 0.151 0.000 1.255 13 D HN 0.644 nan 8.370 nan 0.000 0.558 14 I N -0.905 119.648 120.570 -0.029 0.000 3.002 14 I HA 0.689 4.702 4.170 -0.261 0.000 0.310 14 I C -0.468 175.595 176.117 -0.089 0.000 1.087 14 I CA -0.901 60.332 61.300 -0.111 0.000 1.017 14 I CB 2.131 40.190 38.000 0.098 0.000 1.226 14 I HN -0.082 nan 8.210 nan 0.000 0.443 15 D N 1.551 121.682 120.400 -0.448 0.000 2.447 15 D HA 0.488 4.971 4.640 -0.261 0.000 0.265 15 D C -0.531 175.714 176.300 -0.092 0.000 1.250 15 D CA -0.080 53.682 54.000 -0.397 0.000 1.046 15 D CB 1.394 41.759 40.800 -0.725 0.000 1.095 15 D HN 0.586 nan 8.370 nan 0.000 0.555 16 S N -0.884 114.741 115.700 -0.124 0.000 2.632 16 S HA 0.282 4.595 4.470 -0.261 0.000 0.289 16 S C -1.636 172.900 174.600 -0.108 0.000 1.115 16 S CA -0.654 57.370 58.200 -0.292 0.000 0.889 16 S CB 0.754 63.688 63.200 -0.443 0.000 1.116 16 S HN 0.430 nan 8.310 nan 0.000 0.486 17 D N 1.131 121.439 120.400 -0.153 0.000 2.904 17 D HA -0.078 4.405 4.640 -0.261 0.000 0.231 17 D C 0.096 176.469 176.300 0.122 0.000 1.185 17 D CA 1.785 55.799 54.000 0.023 0.000 0.783 17 D CB -1.426 39.372 40.800 -0.004 0.000 0.961 17 D HN 1.043 nan 8.370 nan 0.000 0.409 18 G N -2.032 106.899 108.800 0.218 0.000 2.333 18 G HA2 0.377 4.181 3.960 -0.261 0.000 0.288 18 G HA3 0.377 4.181 3.960 -0.261 0.000 0.288 18 G C -1.421 173.617 174.900 0.230 0.000 1.286 18 G CA -0.385 44.846 45.100 0.218 0.000 0.865 18 G HN 0.283 nan 8.290 nan 0.000 0.506 19 V N 0.738 120.762 119.914 0.184 0.000 2.555 19 V HA 0.891 4.854 4.120 -0.261 0.000 0.302 19 V C -0.525 175.627 176.094 0.096 0.000 1.038 19 V CA -0.343 61.968 62.300 0.018 0.000 0.887 19 V CB 0.668 32.536 31.823 0.075 0.000 0.991 19 V HN 1.126 nan 8.190 nan 0.000 0.434 20 F N 1.144 121.096 119.950 0.003 0.000 2.693 20 F HA 0.644 5.016 4.527 -0.258 0.000 0.309 20 F C -0.562 175.194 175.800 -0.074 0.000 1.129 20 F CA -1.564 56.404 58.000 -0.053 0.000 0.948 20 F CB 1.172 40.129 39.000 -0.071 0.000 1.315 20 F HN 0.213 nan 8.300 nan 0.000 0.447 21 K N 1.266 121.692 120.400 0.043 0.000 2.414 21 K HA 0.300 4.464 4.320 -0.261 0.000 0.272 21 K C -1.267 175.417 176.600 0.140 0.000 0.993 21 K CA -0.087 56.158 56.287 -0.071 0.000 0.964 21 K CB 0.602 32.826 32.500 -0.460 0.000 0.925 21 K HN 0.796 nan 8.250 nan 0.000 0.487 22 Y N -1.057 119.265 120.300 0.037 0.000 2.588 22 Y HA 0.594 4.987 4.550 -0.261 0.000 0.343 22 Y C -1.206 174.788 175.900 0.156 0.000 1.065 22 Y CA -1.366 56.763 58.100 0.050 0.000 1.038 22 Y CB 1.188 39.634 38.460 -0.023 0.000 1.297 22 Y HN 0.286 nan 8.280 nan 0.000 0.467 23 V N 1.666 121.485 119.914 -0.158 0.000 2.914 23 V HA 0.738 4.702 4.120 -0.261 0.000 0.314 23 V C -1.721 174.307 176.094 -0.109 0.000 1.084 23 V CA -1.026 61.095 62.300 -0.298 0.000 0.963 23 V CB 1.676 33.428 31.823 -0.118 0.000 1.025 23 V HN 0.939 nan 8.190 nan 0.000 0.432 24 L N 3.909 125.026 121.223 -0.178 0.000 2.287 24 L HA 0.721 4.904 4.340 -0.261 0.000 0.287 24 L C -0.639 176.180 176.870 -0.085 0.000 1.022 24 L CA -0.138 54.681 54.840 -0.034 0.000 0.814 24 L CB 0.823 42.861 42.059 -0.035 0.000 1.217 24 L HN 0.720 nan 8.230 nan 0.000 0.420 25 I N 4.826 125.382 120.570 -0.022 0.000 2.465 25 I HA 0.469 4.483 4.170 -0.261 0.000 0.291 25 I C -0.251 175.852 176.117 -0.023 0.000 1.014 25 I CA -0.764 60.538 61.300 0.002 0.000 1.093 25 I CB 1.881 39.934 38.000 0.089 0.000 1.267 25 I HN 0.531 nan 8.210 nan 0.000 0.431 26 R N 5.594 126.070 120.500 -0.040 0.000 2.221 26 R HA 0.575 4.758 4.340 -0.261 0.000 0.327 26 R C -1.369 174.840 176.300 -0.152 0.000 1.033 26 R CA -0.446 55.583 56.100 -0.120 0.000 0.887 26 R CB 1.146 31.358 30.300 -0.146 0.000 1.057 26 R HN 0.421 nan 8.270 nan 0.000 0.455 27 V N 5.179 124.978 119.914 -0.192 0.000 2.427 27 V HA 0.285 4.248 4.120 -0.261 0.000 0.286 27 V C -0.063 175.854 176.094 -0.295 0.000 1.034 27 V CA -0.636 61.579 62.300 -0.141 0.000 0.893 27 V CB 1.430 33.222 31.823 -0.051 0.000 0.982 27 V HN 0.739 nan 8.190 nan 0.000 0.452 28 H N 2.446 121.522 119.070 0.009 0.000 2.466 28 H HA 0.270 4.669 4.556 -0.262 0.000 0.338 28 H C 1.046 176.377 175.328 0.005 0.000 1.091 28 H CA -0.314 55.737 56.048 0.006 0.000 1.207 28 H CB 2.193 31.958 29.762 0.005 0.000 1.466 28 H HN 0.648 nan 8.280 nan 0.000 0.493 29 S N 2.238 118.002 115.700 0.106 0.000 2.387 29 S HA -0.083 4.230 4.470 -0.261 0.000 0.230 29 S C 0.864 175.499 174.600 0.059 0.000 1.035 29 S CA 1.379 59.617 58.200 0.064 0.000 1.014 29 S CB 0.148 63.378 63.200 0.050 0.000 0.836 29 S HN 0.764 nan 8.310 nan 0.000 0.466 40 S N 0.171 115.857 115.700 -0.024 0.000 2.579 40 S HA 0.749 5.063 4.470 -0.261 0.000 0.272 40 S C -1.051 173.475 174.600 -0.123 0.000 1.141 40 S CA -0.633 57.480 58.200 -0.145 0.000 0.843 40 S CB 2.328 65.333 63.200 -0.325 0.000 1.122 40 S HN 0.231 nan 8.310 nan 0.000 0.468 41 K N 0.455 120.764 120.400 -0.151 0.000 2.578 41 K HA 0.636 4.799 4.320 -0.261 0.000 0.287 41 K C -1.788 174.749 176.600 -0.105 0.000 1.010 41 K CA -0.917 55.310 56.287 -0.100 0.000 0.889 41 K CB 1.281 33.744 32.500 -0.062 0.000 1.514 41 K HN 0.567 nan 8.250 nan 0.000 0.424 42 E N 1.651 121.806 120.200 -0.075 0.000 2.191 42 E HA 0.453 4.646 4.350 -0.261 0.000 0.278 42 E C -0.508 176.072 176.600 -0.035 0.000 0.972 42 E CA -0.811 55.553 56.400 -0.060 0.000 0.804 42 E CB 1.654 31.317 29.700 -0.061 0.000 1.110 42 E HN 0.539 nan 8.360 nan 0.000 0.394 43 I N -1.378 119.183 120.570 -0.015 0.000 2.785 43 I HA 0.678 4.691 4.170 -0.261 0.000 0.302 43 I C -1.020 175.120 176.117 0.039 0.000 1.069 43 I CA -1.320 59.984 61.300 0.008 0.000 1.045 43 I CB 1.780 39.789 38.000 0.015 0.000 1.236 43 I HN 0.179 nan 8.210 nan 0.000 0.429 44 V N 4.697 124.639 119.914 0.047 0.000 2.417 44 V HA 0.630 4.593 4.120 -0.261 0.000 0.291 44 V C -0.224 175.904 176.094 0.058 0.000 1.024 44 V CA -0.512 61.842 62.300 0.088 0.000 0.861 44 V CB 1.395 33.233 31.823 0.025 0.000 0.985 44 V HN 0.668 nan 8.190 nan 0.000 0.436 45 R N 3.197 123.748 120.500 0.084 0.000 2.514 45 R HA 0.741 4.925 4.340 -0.261 0.000 0.296 45 R C -0.228 175.981 176.300 -0.151 0.000 1.012 45 R CA -0.519 55.536 56.100 -0.074 0.000 0.897 45 R CB 2.137 32.467 30.300 0.050 0.000 1.184 45 R HN 0.909 nan 8.270 nan 0.000 0.440 46 G N 2.533 111.022 108.800 -0.519 0.000 2.739 46 G HA2 0.613 4.416 3.960 -0.261 0.000 0.292 46 G HA3 0.613 4.416 3.960 -0.261 0.000 0.292 46 G C -1.868 172.560 174.900 -0.788 0.000 1.444 46 G CA -0.298 44.651 45.100 -0.251 0.000 1.144 46 G HN 0.302 nan 8.290 nan 0.000 0.550 47 Y N 0.732 120.850 120.300 -0.304 0.000 2.479 47 Y HA 0.392 4.786 4.550 -0.261 0.000 0.338 47 Y C 1.114 176.640 175.900 -0.623 0.000 1.055 47 Y CA -1.184 56.504 58.100 -0.685 0.000 1.023 47 Y CB 2.640 40.495 38.460 -1.008 0.000 1.287 47 Y HN 0.520 nan 8.280 nan 0.000 0.447 48 K N 2.099 122.292 120.400 -0.345 0.000 2.209 48 K HA -0.134 4.029 4.320 -0.261 0.000 0.204 48 K C 1.576 178.153 176.600 -0.038 0.000 1.048 48 K CA 1.900 58.124 56.287 -0.105 0.000 0.940 48 K CB -0.002 32.472 32.500 -0.042 0.000 0.729 48 K HN 0.867 nan 8.250 nan 0.000 0.451 49 W N 0.682 122.006 121.300 0.039 0.000 2.519 49 W HA 0.178 4.684 4.660 -0.257 0.000 0.266 49 W C 0.225 176.754 176.519 0.017 0.000 1.253 49 W CA -0.171 57.181 57.345 0.011 0.000 1.274 49 W CB -0.424 29.020 29.460 -0.025 0.000 1.114 49 W HN -0.159 nan 8.180 nan 0.000 0.596 50 A N 2.568 125.182 122.820 -0.343 0.000 2.444 50 A HA 0.030 4.193 4.320 -0.261 0.000 0.273 50 A C 1.313 178.827 177.584 -0.116 0.000 1.136 50 A CA 0.302 52.183 52.037 -0.261 0.000 0.799 50 A CB 0.125 18.767 19.000 -0.597 0.000 1.081 50 A HN 0.455 nan 8.150 nan 0.000 0.509 51 E N 2.109 122.275 120.200 -0.056 0.000 2.106 51 E HA -0.100 4.093 4.350 -0.261 0.000 0.192 51 E C -0.656 175.647 176.600 -0.495 0.000 0.984 51 E CA 1.060 57.281 56.400 -0.298 0.000 0.806 51 E CB 0.010 29.481 29.700 -0.382 0.000 0.750 51 E HN 0.748 nan 8.360 nan 0.000 0.458 52 Y N -1.417 118.888 120.300 0.008 0.000 2.536 52 Y HA 0.246 4.636 4.550 -0.267 0.000 0.347 52 Y C 0.694 176.576 175.900 -0.030 0.000 1.000 52 Y CA -0.838 57.263 58.100 0.001 0.000 1.051 52 Y CB 1.142 39.651 38.460 0.082 0.000 1.259 52 Y HN -0.061 nan 8.280 nan 0.000 0.468 53 H N 0.824 120.047 119.070 0.256 0.000 2.353 53 H HA -0.184 4.218 4.556 -0.256 0.000 0.298 53 H C 1.957 177.511 175.328 0.375 0.000 1.103 53 H CA 2.210 58.406 56.048 0.245 0.000 1.293 53 H CB -0.044 29.867 29.762 0.248 0.000 1.372 53 H HN 0.832 nan 8.280 nan 0.000 0.501 54 A N 0.833 123.954 122.820 0.502 0.000 1.978 54 A HA -0.216 3.947 4.320 -0.261 0.000 0.220 54 A C 1.729 179.554 177.584 0.401 0.000 1.170 54 A CA 1.938 54.266 52.037 0.484 0.000 0.636 54 A CB -0.265 18.894 19.000 0.266 0.000 0.810 54 A HN 0.369 nan 8.150 nan 0.000 0.448 55 D N 0.008 120.628 120.400 0.368 0.000 2.144 55 D HA -0.101 4.383 4.640 -0.261 0.000 0.200 55 D C 1.845 178.387 176.300 0.403 0.000 0.978 55 D CA 1.142 55.373 54.000 0.385 0.000 0.833 55 D CB -0.272 40.791 40.800 0.440 0.000 0.961 55 D HN 0.569 nan 8.370 nan 0.000 0.470 56 I N -0.156 120.581 120.570 0.278 0.000 2.233 56 I HA -0.268 3.746 4.170 -0.261 0.000 0.243 56 I C 2.355 178.644 176.117 0.286 0.000 1.093 56 I CA 0.753 62.210 61.300 0.262 0.000 1.380 56 I CB -0.287 37.801 38.000 0.146 0.000 1.067 56 I HN -0.060 nan 8.210 nan 0.000 0.413 57 Y N 2.191 122.584 120.300 0.155 0.000 2.165 57 Y HA -0.314 4.082 4.550 -0.257 0.000 0.286 57 Y C 2.170 178.136 175.900 0.111 0.000 1.155 57 Y CA 1.750 59.891 58.100 0.069 0.000 1.164 57 Y CB -0.390 38.034 38.460 -0.059 0.000 0.978 57 Y HN 0.218 nan 8.280 nan 0.000 0.513 58 D N -0.049 120.421 120.400 0.117 0.000 2.104 58 D HA -0.180 4.303 4.640 -0.261 0.000 0.194 58 D C 2.097 178.398 176.300 0.003 0.000 0.994 58 D CA 1.644 55.674 54.000 0.049 0.000 0.830 58 D CB -0.275 40.616 40.800 0.152 0.000 0.959 58 D HN 0.206 nan 8.370 nan 0.000 0.452 59 K N 0.958 121.418 120.400 0.100 0.000 2.025 59 K HA -0.066 4.097 4.320 -0.261 0.000 0.207 59 K C 1.899 178.516 176.600 0.028 0.000 1.049 59 K CA 1.011 57.349 56.287 0.086 0.000 0.933 59 K CB -0.638 31.992 32.500 0.217 0.000 0.714 59 K HN 0.006 nan 8.250 nan 0.000 0.438 60 V N 1.284 121.216 119.914 0.031 0.000 2.307 60 V HA -0.213 3.750 4.120 -0.261 0.000 0.245 60 V C 2.358 178.382 176.094 -0.117 0.000 1.045 60 V CA 2.074 64.371 62.300 -0.004 0.000 1.024 60 V CB -0.775 31.077 31.823 0.048 0.000 0.651 60 V HN 0.599 nan 8.190 nan 0.000 0.449 61 S N 0.757 116.278 115.700 -0.300 0.000 2.423 61 S HA -0.052 4.261 4.470 -0.261 0.000 0.231 61 S C 2.044 176.550 174.600 -0.156 0.000 1.014 61 S CA 1.190 59.197 58.200 -0.322 0.000 0.965 61 S CB -0.651 62.163 63.200 -0.643 0.000 0.785 61 S HN 0.532 nan 8.310 nan 0.000 0.495 62 G N 2.014 110.745 108.800 -0.116 0.000 2.414 62 G HA2 -0.165 3.638 3.960 -0.261 0.000 0.215 62 G HA3 -0.165 3.638 3.960 -0.261 0.000 0.215 62 G C 1.130 176.005 174.900 -0.042 0.000 1.188 62 G CA 0.966 46.030 45.100 -0.061 0.000 0.783 62 G HN 0.470 nan 8.290 nan 0.000 0.537 63 D N 0.447 120.826 120.400 -0.036 0.000 2.116 63 D HA -0.112 4.371 4.640 -0.261 0.000 0.193 63 D C 2.595 178.885 176.300 -0.016 0.000 0.998 63 D CA 0.875 54.863 54.000 -0.020 0.000 0.836 63 D CB -0.197 40.600 40.800 -0.005 0.000 0.951 63 D HN 0.125 nan 8.370 nan 0.000 0.449 64 M N 0.017 119.603 119.600 -0.024 0.000 2.117 64 M HA -0.126 4.198 4.480 -0.261 0.000 0.262 64 M C 2.197 178.491 176.300 -0.010 0.000 1.065 64 M CA 1.136 56.428 55.300 -0.013 0.000 1.114 64 M CB -1.009 31.580 32.600 -0.018 0.000 1.361 64 M HN -0.011 nan 8.290 nan 0.000 0.408 65 Q N 0.783 120.570 119.800 -0.021 0.000 2.170 65 Q HA -0.101 4.082 4.340 -0.261 0.000 0.203 65 Q C 1.838 177.832 176.000 -0.010 0.000 0.976 65 Q CA 1.565 57.359 55.803 -0.016 0.000 0.858 65 Q CB -0.073 28.651 28.738 -0.023 0.000 0.907 65 Q HN 0.404 nan 8.270 nan 0.000 0.433 66 K N -0.226 120.168 120.400 -0.010 0.000 2.152 66 K HA -0.165 3.998 4.320 -0.261 0.000 0.206 66 K C 1.434 178.038 176.600 0.005 0.000 1.048 66 K CA 1.380 57.665 56.287 -0.004 0.000 0.933 66 K CB 0.030 32.526 32.500 -0.006 0.000 0.721 66 K HN 0.420 nan 8.250 nan 0.000 0.447 67 Q N -0.523 119.282 119.800 0.007 0.000 2.246 67 Q HA 0.112 4.296 4.340 -0.261 0.000 0.202 67 Q C 0.510 176.522 176.000 0.021 0.000 0.883 67 Q CA 0.237 56.050 55.803 0.016 0.000 0.952 67 Q CB 0.964 29.712 28.738 0.016 0.000 1.078 67 Q HN 0.456 nan 8.270 nan 0.000 0.493 68 G N 0.760 109.567 108.800 0.012 0.000 2.153 68 G HA2 -0.290 3.513 3.960 -0.261 0.000 0.252 68 G HA3 -0.290 3.513 3.960 -0.261 0.000 0.252 68 G C 0.021 174.928 174.900 0.012 0.000 0.994 68 G CA 0.063 45.167 45.100 0.007 0.000 0.698 68 G HN 0.430 nan 8.290 nan 0.000 0.521 69 C N 0.220 119.530 119.300 0.018 0.000 2.382 69 C HA 0.711 5.014 4.460 -0.261 0.000 0.327 69 C C 0.278 175.293 174.990 0.041 0.000 1.250 69 C CA -1.064 57.975 59.018 0.035 0.000 1.707 69 C CB 1.421 29.180 27.740 0.032 0.000 2.272 69 C HN 0.520 nan 8.230 nan 0.000 0.506 70 D N 0.257 120.704 120.400 0.079 0.000 2.229 70 D HA 0.628 5.111 4.640 -0.261 0.000 0.249 70 D C -0.772 175.627 176.300 0.165 0.000 1.027 70 D CA -0.096 53.957 54.000 0.089 0.000 0.923 70 D CB 1.196 42.033 40.800 0.062 0.000 1.174 70 D HN 0.658 nan 8.370 nan 0.000 0.443 71 C N 1.268 120.664 119.300 0.160 0.000 2.707 71 C HA 0.610 4.913 4.460 -0.261 0.000 0.313 71 C C -0.733 174.423 174.990 0.278 0.000 1.209 71 C CA -0.691 58.450 59.018 0.206 0.000 1.635 71 C CB 1.422 29.235 27.740 0.122 0.000 2.206 71 C HN 0.553 nan 8.230 nan 0.000 0.485 72 E N 0.034 120.379 120.200 0.241 0.000 2.272 72 E HA 0.352 4.545 4.350 -0.261 0.000 0.269 72 E C -1.334 175.243 176.600 -0.039 0.000 0.877 72 E CA -0.395 56.075 56.400 0.117 0.000 0.755 72 E CB 1.807 31.569 29.700 0.103 0.000 1.192 72 E HN 0.652 nan 8.360 nan 0.000 0.422 73 C N 4.509 123.558 119.300 -0.419 0.000 2.394 73 C HA 0.284 4.587 4.460 -0.261 0.000 0.362 73 C C 1.284 176.043 174.990 -0.385 0.000 1.268 73 C CA -0.305 58.322 59.018 -0.652 0.000 1.828 73 C CB -1.137 25.610 27.740 -1.655 0.000 2.442 73 C HN 0.814 nan 8.230 nan 0.000 0.549 74 L N 5.603 126.664 121.223 -0.270 0.000 2.567 74 L HA 0.376 4.559 4.340 -0.261 0.000 0.225 74 L C 1.308 178.049 176.870 -0.215 0.000 1.119 74 L CA 0.689 55.415 54.840 -0.190 0.000 0.871 74 L CB -0.746 41.228 42.059 -0.140 0.000 1.036 74 L HN 0.981 nan 8.230 nan 0.000 0.459 75 G N -1.035 107.602 108.800 -0.272 0.000 2.368 75 G HA2 0.380 4.183 3.960 -0.261 0.000 0.302 75 G HA3 0.380 4.183 3.960 -0.261 0.000 0.302 75 G C -1.139 173.532 174.900 -0.382 0.000 1.329 75 G CA -0.369 44.558 45.100 -0.288 0.000 0.935 75 G HN 0.155 nan 8.290 nan 0.000 0.590 76 G N -2.101 106.424 108.800 -0.459 0.000 2.749 76 G HA2 1.128 4.931 3.960 -0.261 0.000 0.300 76 G HA3 1.128 4.931 3.960 -0.261 0.000 0.300 76 G C 0.082 174.680 174.900 -0.504 0.000 1.352 76 G CA 0.770 45.480 45.100 -0.650 0.000 0.789 76 G HN 2.298 nan 8.290 nan 0.000 0.509 77 G N -1.287 107.257 108.800 -0.427 0.000 2.498 77 G HA2 0.529 4.332 3.960 -0.261 0.000 0.181 77 G HA3 0.529 4.332 3.960 -0.261 0.000 0.181 77 G C -1.481 173.471 174.900 0.088 0.000 1.169 77 G CA -0.747 44.319 45.100 -0.057 0.000 0.992 77 G HN 0.641 nan 8.290 nan 0.000 0.490 78 R N -0.870 119.496 120.500 -0.224 0.000 2.854 78 R HA 0.747 4.930 4.340 -0.261 0.000 0.271 78 R C -1.067 174.883 176.300 -0.584 0.000 0.994 78 R CA -0.753 55.084 56.100 -0.438 0.000 0.945 78 R CB 2.344 32.167 30.300 -0.795 0.000 1.194 78 R HN 0.393 nan 8.270 nan 0.000 0.476 79 I N 0.429 120.647 120.570 -0.587 0.000 2.465 79 I HA 0.211 4.224 4.170 -0.261 0.000 0.291 79 I C -0.367 175.416 176.117 -0.557 0.000 1.014 79 I CA -0.552 60.376 61.300 -0.620 0.000 1.093 79 I CB 2.268 39.798 38.000 -0.783 0.000 1.267 79 I HN 0.412 nan 8.210 nan 0.000 0.431 80 S N 5.566 121.200 115.700 -0.110 0.000 2.448 80 S HA 0.320 4.633 4.470 -0.261 0.000 0.320 80 S C -0.832 173.789 174.600 0.034 0.000 1.071 80 S CA -0.370 57.831 58.200 0.003 0.000 1.113 80 S CB 0.081 63.373 63.200 0.153 0.000 0.972 80 S HN 0.647 nan 8.310 nan 0.000 0.465 81 H N 4.181 123.240 119.070 -0.018 0.000 2.581 81 H HA 0.381 4.780 4.556 -0.262 0.000 0.308 81 H C -0.440 174.961 175.328 0.122 0.000 1.040 81 H CA -0.636 55.456 56.048 0.073 0.000 1.231 81 H CB 0.529 30.383 29.762 0.152 0.000 1.396 81 H HN 0.578 nan 8.280 nan 0.000 0.467 82 Q N 3.853 123.897 119.800 0.407 0.000 2.466 82 Q HA 0.119 4.302 4.340 -0.261 0.000 0.242 82 Q C 0.817 176.990 176.000 0.287 0.000 1.046 82 Q CA -0.489 55.463 55.803 0.249 0.000 0.841 82 Q CB 1.615 30.425 28.738 0.121 0.000 1.193 82 Q HN 0.809 nan 8.270 nan 0.000 0.508 83 S N 1.681 117.520 115.700 0.232 0.000 2.383 83 S HA -0.241 4.073 4.470 -0.261 0.000 0.227 83 S C 1.609 176.244 174.600 0.058 0.000 1.026 83 S CA 0.749 59.085 58.200 0.227 0.000 0.981 83 S CB -0.008 63.283 63.200 0.151 0.000 0.818 83 S HN 0.575 nan 8.310 nan 0.000 0.472 84 Q N 1.043 120.865 119.800 0.037 0.000 2.096 84 Q HA -0.172 4.011 4.340 -0.261 0.000 0.208 84 Q C 1.162 177.140 176.000 -0.037 0.000 0.993 84 Q CA 1.817 57.620 55.803 0.001 0.000 0.862 84 Q CB -0.249 28.494 28.738 0.008 0.000 0.915 84 Q HN 0.613 nan 8.270 nan 0.000 0.416 85 D N -0.397 119.977 120.400 -0.043 0.000 2.339 85 D HA 0.017 4.500 4.640 -0.261 0.000 0.217 85 D C -0.296 175.899 176.300 -0.175 0.000 1.050 85 D CA 0.195 54.149 54.000 -0.077 0.000 0.856 85 D CB 0.354 41.129 40.800 -0.042 0.000 0.922 85 D HN 0.127 nan 8.370 nan 0.000 0.518 86 K N 0.834 121.039 120.400 -0.324 0.000 3.257 86 K HA -0.199 3.964 4.320 -0.261 0.000 0.270 86 K C -0.324 175.984 176.600 -0.487 0.000 0.984 86 K CA 0.693 56.435 56.287 -0.907 0.000 0.739 86 K CB -1.426 30.609 32.500 -0.775 0.000 1.351 86 K HN 0.262 nan 8.250 nan 0.000 0.463 87 K N 0.510 120.861 120.400 -0.082 0.000 2.378 87 K HA 0.605 4.768 4.320 -0.261 0.000 0.252 87 K C -0.266 176.442 176.600 0.180 0.000 0.931 87 K CA -0.731 55.611 56.287 0.091 0.000 0.794 87 K CB 1.732 34.249 32.500 0.030 0.000 1.181 87 K HN 0.089 nan 8.250 nan 0.000 0.425 88 I N 2.145 122.783 120.570 0.113 0.000 2.499 88 I HA 0.220 4.233 4.170 -0.261 0.000 0.288 88 I C -1.051 175.090 176.117 0.041 0.000 1.048 88 I CA -0.809 60.461 61.300 -0.050 0.000 1.062 88 I CB 1.740 39.532 38.000 -0.346 0.000 1.238 88 I HN 0.596 nan 8.210 nan 0.000 0.426 89 H N 5.499 124.539 119.070 -0.050 0.000 2.489 89 H HA 0.711 5.109 4.556 -0.263 0.000 0.343 89 H C -1.535 173.842 175.328 0.080 0.000 1.086 89 H CA -0.483 55.572 56.048 0.011 0.000 1.198 89 H CB 1.713 31.452 29.762 -0.039 0.000 1.490 89 H HN 0.218 nan 8.280 nan 0.000 0.504 90 V N 7.348 127.020 119.914 -0.403 0.000 2.487 90 V HA 0.428 4.391 4.120 -0.261 0.000 0.298 90 V C -1.205 174.598 176.094 -0.485 0.000 1.028 90 V CA -0.574 61.489 62.300 -0.394 0.000 0.860 90 V CB 0.516 32.118 31.823 -0.367 0.000 0.991 90 V HN 0.850 nan 8.190 nan 0.000 0.427 91 Y N 2.006 121.856 120.300 -0.751 0.000 2.818 91 Y HA 0.875 5.262 4.550 -0.271 0.000 0.341 91 Y C 0.147 175.820 175.900 -0.378 0.000 1.283 91 Y CA -0.551 57.163 58.100 -0.643 0.000 1.075 91 Y CB 0.722 39.007 38.460 -0.291 0.000 1.370 91 Y HN 1.366 nan 8.280 nan 0.000 0.448 92 G N 0.080 108.927 108.800 0.080 0.000 2.584 92 G HA2 0.002 3.805 3.960 -0.261 0.000 0.229 92 G HA3 0.002 3.805 3.960 -0.261 0.000 0.229 92 G C -1.838 173.240 174.900 0.297 0.000 1.320 92 G CA 0.001 45.197 45.100 0.159 0.000 0.891 92 G HN 1.594 nan 8.290 nan 0.000 0.573 93 Y N -0.286 120.033 120.300 0.032 0.000 2.552 93 Y HA 0.608 5.170 4.550 0.019 0.000 0.337 93 Y C -0.109 175.684 175.900 -0.178 0.000 1.094 93 Y CA 0.003 58.087 58.100 -0.025 0.000 1.028 93 Y CB 2.145 40.611 38.460 0.010 0.000 1.321 93 Y HN 1.237 nan 8.280 nan 0.000 0.456 94 S N 5.372 120.795 115.700 -0.463 0.000 2.454 94 S HA 0.355 4.669 4.470 -0.261 0.000 0.306 94 S C 0.630 175.117 174.600 -0.189 0.000 1.100 94 S CA -0.655 57.226 58.200 -0.531 0.000 1.087 94 S CB 0.929 63.674 63.200 -0.757 0.000 1.019 94 S HN 0.917 nan 8.310 nan 0.000 0.480 95 M N 3.745 123.387 119.600 0.071 0.000 2.117 95 M HA -0.065 4.258 4.480 -0.261 0.000 0.262 95 M C 2.362 178.600 176.300 -0.104 0.000 1.065 95 M CA 1.854 57.223 55.300 0.115 0.000 1.114 95 M CB -0.682 31.971 32.600 0.090 0.000 1.361 95 M HN 0.863 nan 8.290 nan 0.000 0.408 96 A N -0.702 121.938 122.820 -0.300 0.000 1.930 96 A HA -0.142 4.022 4.320 -0.261 0.000 0.217 96 A C 1.254 178.409 177.584 -0.714 0.000 1.175 96 A CA 1.437 53.109 52.037 -0.609 0.000 0.627 96 A CB -0.518 17.879 19.000 -1.004 0.000 0.815 96 A HN 0.561 nan 8.150 nan 0.000 0.443 97 Y N -1.252 118.912 120.300 -0.226 0.000 2.500 97 Y HA 0.440 4.833 4.550 -0.261 0.000 0.246 97 Y C 1.389 177.080 175.900 -0.349 0.000 1.146 97 Y CA -0.314 57.617 58.100 -0.283 0.000 1.230 97 Y CB -0.180 38.084 38.460 -0.325 0.000 1.214 97 Y HN 0.508 nan 8.280 nan 0.000 0.526 98 G N 1.567 110.148 108.800 -0.365 0.000 2.828 98 G HA2 -0.194 3.609 3.960 -0.261 0.000 0.463 98 G HA3 -0.194 3.609 3.960 -0.261 0.000 0.463 98 G C -2.900 171.526 174.900 -0.790 0.000 1.394 98 G CA -1.082 43.628 45.100 -0.651 0.000 0.862 98 G HN -0.022 nan 8.290 nan 0.000 0.540 99 P HA 0.474 nan 4.420 nan 0.000 0.271 99 P C 0.354 177.398 177.300 -0.426 0.000 1.220 99 P CA 0.753 63.542 63.100 -0.519 0.000 0.768 99 P CB 0.876 32.420 31.700 -0.261 0.000 0.848 100 A N 4.159 126.710 122.820 -0.448 0.000 2.366 100 A HA 0.091 4.254 4.320 -0.261 0.000 0.249 100 A C 0.432 177.659 177.584 -0.595 0.000 1.084 100 A CA -0.318 51.460 52.037 -0.432 0.000 0.794 100 A CB -0.274 18.560 19.000 -0.276 0.000 1.034 100 A HN 0.561 nan 8.150 nan 0.000 0.491 101 Q N 0.965 120.546 119.800 -0.365 0.000 2.359 101 Q HA 0.073 4.256 4.340 -0.261 0.000 0.249 101 Q C 0.088 175.882 176.000 -0.343 0.000 1.181 101 Q CA -0.232 55.373 55.803 -0.330 0.000 0.897 101 Q CB 0.147 28.761 28.738 -0.207 0.000 1.424 101 Q HN 0.778 nan 8.270 nan 0.000 0.478 102 H N 1.338 120.309 119.070 -0.165 0.000 2.495 102 H HA -0.065 4.328 4.556 -0.272 0.000 0.287 102 H C 1.785 176.727 175.328 -0.644 0.000 1.033 102 H CA 1.001 56.922 56.048 -0.212 0.000 1.307 102 H CB 0.134 29.889 29.762 -0.012 0.000 1.401 102 H HN 0.691 nan 8.280 nan 0.000 0.555 103 A N 1.188 123.423 122.820 -0.974 0.000 1.940 103 A HA -0.128 4.035 4.320 -0.261 0.000 0.219 103 A C 2.570 179.755 177.584 -0.664 0.000 1.176 103 A CA 1.184 52.381 52.037 -1.401 0.000 0.631 103 A CB -0.685 17.714 19.000 -1.001 0.000 0.814 103 A HN 0.281 nan 8.150 nan 0.000 0.446 104 I N -0.306 120.033 120.570 -0.385 0.000 2.233 104 I HA -0.199 3.814 4.170 -0.261 0.000 0.243 104 I C 2.689 178.697 176.117 -0.181 0.000 1.093 104 I CA 1.344 62.507 61.300 -0.227 0.000 1.380 104 I CB -0.329 37.578 38.000 -0.155 0.000 1.067 104 I HN 0.223 nan 8.210 nan 0.000 0.413 105 S N 0.505 116.117 115.700 -0.147 0.000 2.365 105 S HA -0.237 4.076 4.470 -0.261 0.000 0.225 105 S C 2.167 176.668 174.600 -0.166 0.000 1.039 105 S CA 2.199 60.336 58.200 -0.104 0.000 1.033 105 S CB -0.888 62.295 63.200 -0.028 0.000 0.887 105 S HN 0.662 nan 8.310 nan 0.000 0.447 106 T N 0.662 115.087 114.554 -0.216 0.000 2.833 106 T HA -0.055 4.138 4.350 -0.261 0.000 0.269 106 T C 1.516 176.148 174.700 -0.112 0.000 1.054 106 T CA 1.245 63.252 62.100 -0.156 0.000 1.135 106 T CB -0.454 68.368 68.868 -0.076 0.000 0.869 106 T HN 0.448 nan 8.240 nan 0.000 0.466 107 E N 0.995 121.105 120.200 -0.151 0.000 2.058 107 E HA -0.149 4.045 4.350 -0.261 0.000 0.194 107 E C 2.419 178.986 176.600 -0.055 0.000 0.997 107 E CA 1.100 57.446 56.400 -0.090 0.000 0.801 107 E CB -0.004 29.633 29.700 -0.106 0.000 0.746 107 E HN 0.400 nan 8.360 nan 0.000 0.450 108 K N 0.625 120.987 120.400 -0.064 0.000 2.026 108 K HA -0.122 4.041 4.320 -0.261 0.000 0.208 108 K C 2.176 178.769 176.600 -0.013 0.000 1.048 108 K CA 1.017 57.282 56.287 -0.037 0.000 0.929 108 K CB -0.524 31.954 32.500 -0.037 0.000 0.713 108 K HN 0.235 nan 8.250 nan 0.000 0.439 109 I N 1.175 121.726 120.570 -0.032 0.000 2.179 109 I HA -0.273 3.741 4.170 -0.261 0.000 0.242 109 I C 2.489 178.647 176.117 0.067 0.000 1.088 109 I CA 1.172 62.470 61.300 -0.004 0.000 1.357 109 I CB -0.237 37.676 38.000 -0.145 0.000 1.051 109 I HN 0.081 nan 8.210 nan 0.000 0.409 110 K N 1.650 122.066 120.400 0.027 0.000 2.097 110 K HA -0.122 4.041 4.320 -0.261 0.000 0.206 110 K C 2.029 178.665 176.600 0.059 0.000 1.049 110 K CA 1.633 57.957 56.287 0.061 0.000 0.933 110 K CB -0.385 32.150 32.500 0.057 0.000 0.717 110 K HN 0.283 nan 8.250 nan 0.000 0.442 111 A N 0.654 123.491 122.820 0.029 0.000 1.940 111 A HA -0.200 3.963 4.320 -0.261 0.000 0.219 111 A C 2.124 179.701 177.584 -0.011 0.000 1.176 111 A CA 1.969 54.011 52.037 0.009 0.000 0.631 111 A CB -0.464 18.534 19.000 -0.005 0.000 0.814 111 A HN 0.394 nan 8.150 nan 0.000 0.446 112 K N -2.277 118.115 120.400 -0.014 0.000 2.262 112 K HA 0.034 4.197 4.320 -0.261 0.000 0.200 112 K C -0.465 175.941 176.600 -0.324 0.000 1.049 112 K CA 0.444 56.643 56.287 -0.146 0.000 0.979 112 K CB 0.106 32.511 32.500 -0.158 0.000 0.773 112 K HN 0.534 nan 8.250 nan 0.000 0.474 113 Y N 0.808 121.037 120.300 -0.118 0.000 2.553 113 Y HA 0.245 4.639 4.550 -0.259 0.000 0.369 113 Y C -1.969 173.940 175.900 0.016 0.000 0.964 113 Y CA -2.042 55.970 58.100 -0.146 0.000 1.156 113 Y CB 1.204 39.330 38.460 -0.557 0.000 1.218 113 Y HN 0.124 nan 8.280 nan 0.000 0.630 114 P HA -0.168 nan 4.420 nan 0.000 0.222 114 P C 0.639 178.037 177.300 0.164 0.000 1.147 114 P CA 1.529 64.704 63.100 0.126 0.000 0.790 114 P CB 0.369 32.110 31.700 0.069 0.000 0.780 115 D N -2.187 118.344 120.400 0.218 0.000 2.340 115 D HA -0.085 4.398 4.640 -0.261 0.000 0.220 115 D C 0.374 176.811 176.300 0.229 0.000 1.039 115 D CA -0.257 53.858 54.000 0.191 0.000 0.866 115 D CB -0.863 40.032 40.800 0.157 0.000 0.913 115 D HN 0.209 nan 8.370 nan 0.000 0.523 116 Y N 0.964 121.320 120.300 0.094 0.000 2.354 116 Y HA 0.255 4.647 4.550 -0.262 0.000 0.322 116 Y C 0.863 176.787 175.900 0.040 0.000 1.253 116 Y CA -0.893 57.246 58.100 0.064 0.000 1.272 116 Y CB 1.105 39.593 38.460 0.046 0.000 1.255 116 Y HN -0.254 nan 8.280 nan 0.000 0.500 117 E N 1.537 121.825 120.200 0.146 0.000 2.180 117 E HA 0.278 4.471 4.350 -0.261 0.000 0.283 117 E C -1.392 175.290 176.600 0.137 0.000 1.061 117 E CA -0.310 56.154 56.400 0.106 0.000 0.861 117 E CB 0.834 30.561 29.700 0.045 0.000 1.056 117 E HN 0.235 nan 8.360 nan 0.000 0.407 118 V N 4.292 124.286 119.914 0.133 0.000 2.378 118 V HA 0.314 4.277 4.120 -0.261 0.000 0.288 118 V C 0.102 176.306 176.094 0.184 0.000 1.016 118 V CA -0.629 61.744 62.300 0.122 0.000 0.840 118 V CB 1.442 33.316 31.823 0.085 0.000 0.994 118 V HN 0.771 nan 8.190 nan 0.000 0.431 119 T N 1.181 115.864 114.554 0.216 0.000 2.924 119 T HA 0.839 5.032 4.350 -0.261 0.000 0.291 119 T C -0.944 173.977 174.700 0.368 0.000 1.045 119 T CA -0.735 61.536 62.100 0.285 0.000 1.015 119 T CB 2.276 71.291 68.868 0.246 0.000 1.103 119 T HN 0.833 nan 8.240 nan 0.000 0.496 120 W N 0.463 121.806 121.300 0.072 0.000 3.029 120 W HA 0.875 5.373 4.660 -0.271 0.000 0.339 120 W C -1.507 175.079 176.519 0.112 0.000 1.198 120 W CA -1.512 55.804 57.345 -0.048 0.000 1.148 120 W CB 1.173 30.640 29.460 0.011 0.000 1.451 120 W HN 0.886 nan 8.180 nan 0.000 0.564 121 A N 3.435 126.369 122.820 0.190 0.000 2.365 121 A HA 0.842 5.005 4.320 -0.261 0.000 0.318 121 A C -0.556 177.241 177.584 0.355 0.000 1.091 121 A CA -0.667 51.469 52.037 0.165 0.000 0.763 121 A CB 0.786 19.917 19.000 0.218 0.000 1.248 121 A HN 1.009 nan 8.150 nan 0.000 0.442 122 N N 0.000 118.849 118.700 0.248 0.000 1.763 122 N HA 0.000 4.583 4.740 -0.261 0.000 0.220 122 N CA 0.000 53.226 53.050 0.293 0.000 0.885 122 N CB 0.000 38.685 38.487 0.331 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667