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 2bsh_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTFTELXQQL FLKLGLNHQV NENDVYTFEV DGHIQVLIAC YHQQWVQLFS DATA SEQUENCE ELGADLPTND NLFGEHWPAH VQGRLDGKSI LWSQQSLVGL DIDEXQAWLE DATA SEQUENCE RFIDDIEQRK EPQNTKFQPN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.716 174.700 0.027 0.000 1.109 3 T CA 0.000 62.117 62.100 0.028 0.000 1.349 3 T CB 0.000 68.876 68.868 0.013 0.000 0.612 4 T N -0.562 114.014 114.554 0.035 0.000 2.922 4 T HA 0.624 4.974 4.350 0.000 0.000 0.281 4 T C 1.126 175.892 174.700 0.110 0.000 1.005 4 T CA -0.834 61.310 62.100 0.073 0.000 0.982 4 T CB 0.814 69.725 68.868 0.071 0.000 1.158 4 T HN 0.070 nan 8.240 nan 0.000 0.566 5 F N 1.427 121.378 119.950 0.001 0.000 2.095 5 F HA -0.088 4.439 4.527 0.000 0.000 0.298 5 F C 2.512 178.302 175.800 -0.016 0.000 1.104 5 F CA 2.253 60.251 58.000 -0.004 0.000 1.232 5 F CB -1.330 37.675 39.000 0.008 0.000 0.987 5 F HN 0.677 nan 8.300 nan 0.000 0.475 6 T N 0.277 114.795 114.554 -0.060 0.000 2.684 6 T HA -0.218 4.133 4.350 0.000 0.000 0.267 6 T C 1.781 176.390 174.700 -0.152 0.000 1.036 6 T CA 1.859 63.882 62.100 -0.128 0.000 1.148 6 T CB -0.382 68.513 68.868 0.044 0.000 0.863 6 T HN 0.406 nan 8.240 nan 0.000 0.436 7 E N 0.314 120.469 120.200 -0.076 0.000 2.051 7 E HA -0.049 4.301 4.350 0.000 0.000 0.192 7 E C 1.032 177.574 176.600 -0.097 0.000 0.991 7 E CA 0.240 56.605 56.400 -0.059 0.000 0.799 7 E CB -0.225 29.462 29.700 -0.021 0.000 0.748 7 E HN 0.232 nan 8.360 nan 0.000 0.449 11 Q N 1.088 120.870 119.800 -0.030 0.000 2.046 11 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 11 Q C 1.975 177.956 176.000 -0.032 0.000 0.975 11 Q CA 1.440 57.227 55.803 -0.025 0.000 0.836 11 Q CB -0.004 28.713 28.738 -0.035 0.000 0.896 11 Q HN 0.163 nan 8.270 nan 0.000 0.428 12 L N 0.453 121.632 121.223 -0.075 0.000 1.963 12 L HA -0.226 4.114 4.340 0.000 0.000 0.220 12 L C 1.998 178.754 176.870 -0.191 0.000 1.076 12 L CA 1.867 56.607 54.840 -0.167 0.000 0.772 12 L CB -0.809 41.078 42.059 -0.286 0.000 0.892 12 L HN 0.120 nan 8.230 nan 0.000 0.435 13 F N -0.787 119.055 119.950 -0.180 0.000 2.063 13 F HA -0.320 4.207 4.527 0.000 0.000 0.298 13 F C 2.376 178.103 175.800 -0.122 0.000 1.109 13 F CA 1.924 59.834 58.000 -0.151 0.000 1.212 13 F CB -0.847 38.096 39.000 -0.095 0.000 0.973 13 F HN 0.065 nan 8.300 nan 0.000 0.480 14 L N -0.236 121.044 121.223 0.095 0.000 1.965 14 L HA -0.361 3.979 4.340 0.000 0.000 0.226 14 L C 2.648 179.507 176.870 -0.018 0.000 1.083 14 L CA 1.600 56.453 54.840 0.022 0.000 0.790 14 L CB -0.772 41.293 42.059 0.009 0.000 0.898 14 L HN 0.065 nan 8.230 nan 0.000 0.439 15 K N 0.021 120.397 120.400 -0.040 0.000 2.160 15 K HA -0.152 4.168 4.320 0.000 0.000 0.206 15 K C 1.914 178.471 176.600 -0.072 0.000 1.047 15 K CA 1.522 57.778 56.287 -0.053 0.000 0.930 15 K CB -0.484 31.980 32.500 -0.059 0.000 0.720 15 K HN 0.358 nan 8.250 nan 0.000 0.450 16 L N -0.775 120.379 121.223 -0.116 0.000 2.567 16 L HA 0.129 4.469 4.340 0.000 0.000 0.225 16 L C 1.095 177.913 176.870 -0.088 0.000 1.119 16 L CA 0.376 55.137 54.840 -0.132 0.000 0.871 16 L CB -0.036 41.872 42.059 -0.252 0.000 1.036 16 L HN 0.298 nan 8.230 nan 0.000 0.459 17 G N 0.823 109.587 108.800 -0.060 0.000 2.203 17 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 17 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 17 G C 0.224 175.089 174.900 -0.058 0.000 1.012 17 G CA 0.243 45.319 45.100 -0.039 0.000 0.749 17 G HN 0.242 nan 8.290 nan 0.000 0.512 18 L N -1.210 119.970 121.223 -0.071 0.000 2.387 18 L HA 0.411 4.751 4.340 0.000 0.000 0.266 18 L C 1.687 178.461 176.870 -0.161 0.000 1.059 18 L CA -0.955 53.769 54.840 -0.194 0.000 0.801 18 L CB 0.744 42.752 42.059 -0.085 0.000 1.223 18 L HN 0.065 nan 8.230 nan 0.000 0.456 19 N N -0.906 117.332 118.700 -0.770 0.000 2.048 19 N HA -0.016 4.724 4.740 0.000 0.000 0.193 19 N C -0.210 175.191 175.510 -0.183 0.000 1.061 19 N CA 1.340 54.213 53.050 -0.295 0.000 0.849 19 N CB 0.060 38.450 38.487 -0.162 0.000 1.044 19 N HN 0.492 nan 8.380 nan 0.000 0.429 20 H N -1.782 117.117 119.070 -0.285 0.000 2.990 20 H HA 0.261 4.818 4.556 0.000 0.000 0.336 20 H C -0.938 174.357 175.328 -0.055 0.000 1.306 20 H CA -1.033 55.090 56.048 0.124 0.000 1.118 20 H CB 1.280 31.445 29.762 0.671 0.000 1.856 20 H HN 0.027 nan 8.280 nan 0.000 0.538 21 Q N 0.948 120.873 119.800 0.208 0.000 2.326 21 Q HA 0.220 4.560 4.340 0.000 0.000 0.314 21 Q C -1.006 174.956 176.000 -0.063 0.000 1.091 21 Q CA 0.468 56.292 55.803 0.036 0.000 0.974 21 Q CB 0.883 29.642 28.738 0.034 0.000 1.220 21 Q HN 0.189 nan 8.270 nan 0.000 0.398 22 V N 2.993 122.774 119.914 -0.221 0.000 2.655 22 V HA 0.291 4.412 4.120 0.000 0.000 0.301 22 V C -1.221 174.715 176.094 -0.264 0.000 1.082 22 V CA -0.804 61.234 62.300 -0.436 0.000 0.899 22 V CB 1.799 33.029 31.823 -0.988 0.000 1.014 22 V HN 0.988 nan 8.190 nan 0.000 0.429 23 N N 5.057 123.642 118.700 -0.192 0.000 2.364 23 N HA 0.289 5.029 4.740 0.000 0.000 0.264 23 N C 0.507 175.951 175.510 -0.108 0.000 1.263 23 N CA -0.357 52.624 53.050 -0.116 0.000 0.959 23 N CB 0.414 38.858 38.487 -0.072 0.000 1.204 23 N HN 0.547 nan 8.380 nan 0.000 0.550 24 E N -1.259 118.900 120.200 -0.068 0.000 2.482 24 E HA -0.077 4.273 4.350 0.000 0.000 0.196 24 E C 0.212 176.789 176.600 -0.038 0.000 1.047 24 E CA 0.340 56.710 56.400 -0.050 0.000 0.869 24 E CB -0.422 29.257 29.700 -0.035 0.000 0.836 24 E HN 0.595 nan 8.360 nan 0.000 0.520 25 N N 1.153 119.827 118.700 -0.043 0.000 2.398 25 N HA -0.065 4.675 4.740 0.000 0.000 0.188 25 N C -0.558 174.936 175.510 -0.028 0.000 1.122 25 N CA 0.207 53.239 53.050 -0.031 0.000 0.866 25 N CB 0.331 38.803 38.487 -0.026 0.000 0.970 25 N HN -0.108 nan 8.380 nan 0.000 0.462 26 D N -0.846 119.531 120.400 -0.040 0.000 2.907 26 D HA -0.147 4.493 4.640 0.000 0.000 0.226 26 D C -0.989 175.379 176.300 0.113 0.000 1.141 26 D CA 0.440 54.456 54.000 0.027 0.000 0.779 26 D CB -1.505 39.376 40.800 0.136 0.000 1.095 26 D HN 0.025 nan 8.370 nan 0.000 0.430 27 V N 0.982 120.894 119.914 -0.003 0.000 2.394 27 V HA 0.335 4.455 4.120 0.000 0.000 0.282 27 V C 0.198 176.308 176.094 0.026 0.000 1.031 27 V CA -0.543 61.815 62.300 0.097 0.000 0.881 27 V CB 1.062 32.911 31.823 0.044 0.000 0.982 27 V HN -0.018 nan 8.190 nan 0.000 0.451 28 Y N 2.040 122.477 120.300 0.228 0.000 2.342 28 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 28 Y C 0.755 176.822 175.900 0.279 0.000 1.067 28 Y CA -0.373 57.913 58.100 0.309 0.000 1.128 28 Y CB 2.017 40.759 38.460 0.470 0.000 1.200 28 Y HN 0.544 nan 8.280 nan 0.000 0.464 29 T N 5.273 120.074 114.554 0.413 0.000 2.841 29 T HA 0.671 5.021 4.350 0.000 0.000 0.283 29 T C -1.319 173.570 174.700 0.315 0.000 1.000 29 T CA -0.648 61.555 62.100 0.171 0.000 0.977 29 T CB 0.355 69.260 68.868 0.061 0.000 0.979 29 T HN 0.404 nan 8.240 nan 0.000 0.446 30 F N -0.089 119.927 119.950 0.111 0.000 2.591 30 F HA 0.696 5.223 4.527 0.000 0.000 0.309 30 F C -0.270 175.490 175.800 -0.066 0.000 1.098 30 F CA -1.295 56.698 58.000 -0.012 0.000 0.937 30 F CB 1.189 40.271 39.000 0.136 0.000 1.250 30 F HN 0.197 nan 8.300 nan 0.000 0.447 31 E N 2.223 122.392 120.200 -0.052 0.000 2.313 31 E HA 0.542 4.892 4.350 0.000 0.000 0.272 31 E C -0.772 175.896 176.600 0.113 0.000 1.038 31 E CA -0.757 55.627 56.400 -0.026 0.000 0.863 31 E CB 2.530 32.178 29.700 -0.087 0.000 1.060 31 E HN 0.514 nan 8.360 nan 0.000 0.402 32 V N 1.212 121.172 119.914 0.077 0.000 2.604 32 V HA 0.048 4.168 4.120 0.000 0.000 0.305 32 V C -0.049 176.078 176.094 0.054 0.000 1.043 32 V CA -0.869 61.489 62.300 0.097 0.000 0.888 32 V CB 1.317 33.197 31.823 0.094 0.000 0.995 32 V HN 0.865 nan 8.190 nan 0.000 0.429 33 D N 2.052 122.485 120.400 0.055 0.000 2.844 33 D HA -0.229 4.411 4.640 0.000 0.000 0.227 33 D C 1.193 177.443 176.300 -0.083 0.000 1.169 33 D CA 1.459 55.479 54.000 0.034 0.000 0.680 33 D CB -1.410 39.450 40.800 0.099 0.000 1.062 33 D HN 1.742 nan 8.370 nan 0.000 0.421 34 G N -1.049 107.689 108.800 -0.105 0.000 2.269 34 G HA2 -0.406 3.554 3.960 0.000 0.000 0.277 34 G HA3 -0.406 3.554 3.960 0.000 0.000 0.277 34 G C 0.707 175.370 174.900 -0.395 0.000 1.008 34 G CA 0.985 45.952 45.100 -0.222 0.000 0.774 34 G HN 0.690 nan 8.290 nan 0.000 0.511 35 H N -1.486 117.578 119.070 -0.011 0.000 2.735 35 H HA 0.234 4.790 4.556 0.000 0.000 0.250 35 H C 1.135 176.439 175.328 -0.040 0.000 0.948 35 H CA 0.466 56.500 56.048 -0.023 0.000 1.137 35 H CB 0.663 30.412 29.762 -0.023 0.000 1.440 35 H HN 0.341 nan 8.280 nan 0.000 0.444 36 I N 2.344 122.951 120.570 0.062 0.000 2.385 36 I HA 0.262 4.432 4.170 0.000 0.000 0.294 36 I C 0.360 176.450 176.117 -0.045 0.000 0.988 36 I CA -0.416 60.878 61.300 -0.010 0.000 1.265 36 I CB 1.649 39.636 38.000 -0.022 0.000 1.388 36 I HN 0.137 nan 8.210 nan 0.000 0.480 37 Q N 5.215 124.966 119.800 -0.082 0.000 2.304 37 Q HA 0.621 4.961 4.340 0.000 0.000 0.270 37 Q C -2.078 173.816 176.000 -0.177 0.000 1.035 37 Q CA -0.522 55.204 55.803 -0.127 0.000 0.781 37 Q CB 2.581 31.270 28.738 -0.083 0.000 1.261 37 Q HN 0.501 nan 8.270 nan 0.000 0.444 38 V N 5.022 124.705 119.914 -0.385 0.000 2.513 38 V HA 0.504 4.624 4.120 0.000 0.000 0.299 38 V C -0.283 175.531 176.094 -0.468 0.000 1.035 38 V CA -0.712 61.359 62.300 -0.381 0.000 0.889 38 V CB 1.606 33.147 31.823 -0.470 0.000 0.988 38 V HN 0.750 nan 8.190 nan 0.000 0.440 39 L N 5.469 126.658 121.223 -0.058 0.000 2.334 39 L HA 0.689 5.029 4.340 0.000 0.000 0.276 39 L C -0.803 176.135 176.870 0.112 0.000 1.014 39 L CA -0.522 54.350 54.840 0.053 0.000 0.815 39 L CB 1.902 44.067 42.059 0.178 0.000 1.268 39 L HN 0.463 nan 8.230 nan 0.000 0.428 40 I N 1.910 122.610 120.570 0.218 0.000 2.533 40 I HA 0.780 4.950 4.170 0.000 0.000 0.290 40 I C -0.391 175.956 176.117 0.384 0.000 1.056 40 I CA -0.414 61.056 61.300 0.284 0.000 1.057 40 I CB 2.151 40.367 38.000 0.360 0.000 1.240 40 I HN 0.708 nan 8.210 nan 0.000 0.423 41 A N 3.996 126.920 122.820 0.172 0.000 2.594 41 A HA 0.781 5.101 4.320 0.000 0.000 0.291 41 A C -1.669 175.474 177.584 -0.735 0.000 1.105 41 A CA -0.559 51.358 52.037 -0.200 0.000 0.694 41 A CB 1.961 20.772 19.000 -0.314 0.000 1.291 41 A HN 0.788 nan 8.150 nan 0.000 0.410 42 C N 0.693 119.242 119.300 -1.252 0.000 2.369 42 C HA 0.841 5.302 4.460 0.000 0.000 0.322 42 C C -1.448 173.030 174.990 -0.852 0.000 1.258 42 C CA -0.673 57.704 59.018 -1.068 0.000 1.487 42 C CB -0.651 26.197 27.740 -1.487 0.000 2.165 42 C HN 0.639 nan 8.230 nan 0.000 0.483 43 Y N 4.638 124.892 120.300 -0.076 0.000 2.446 43 Y HA 0.452 5.002 4.550 0.000 0.000 0.338 43 Y C 1.195 177.177 175.900 0.137 0.000 1.055 43 Y CA -0.203 57.874 58.100 -0.038 0.000 1.101 43 Y CB 0.721 39.166 38.460 -0.025 0.000 1.221 43 Y HN 0.808 nan 8.280 nan 0.000 0.460 44 H N 2.018 121.233 119.070 0.242 0.000 2.776 44 H HA -0.255 4.301 4.556 0.000 0.000 0.300 44 H C 0.427 175.817 175.328 0.103 0.000 1.161 44 H CA 1.095 57.259 56.048 0.194 0.000 1.147 44 H CB -1.278 28.666 29.762 0.303 0.000 1.366 44 H HN 0.964 nan 8.280 nan 0.000 0.397 45 Q N -1.942 117.911 119.800 0.088 0.000 2.439 45 Q HA -0.336 4.004 4.340 0.000 0.000 0.247 45 Q C 1.406 177.390 176.000 -0.027 0.000 0.899 45 Q CA 1.781 57.598 55.803 0.023 0.000 1.201 45 Q CB -0.730 28.034 28.738 0.044 0.000 1.608 45 Q HN 0.850 nan 8.270 nan 0.000 0.563 46 Q N -1.644 118.120 119.800 -0.059 0.000 2.398 46 Q HA 0.058 4.398 4.340 0.000 0.000 0.238 46 Q C -0.914 174.820 176.000 -0.444 0.000 0.761 46 Q CA -0.097 55.519 55.803 -0.312 0.000 0.960 46 Q CB 0.737 29.167 28.738 -0.513 0.000 1.288 46 Q HN 0.369 nan 8.270 nan 0.000 0.503 47 W N 2.254 123.603 121.300 0.083 0.000 2.311 47 W HA 0.491 5.151 4.660 0.000 0.000 0.317 47 W C -0.565 176.012 176.519 0.098 0.000 1.065 47 W CA -0.655 56.765 57.345 0.124 0.000 1.364 47 W CB 1.310 30.880 29.460 0.184 0.000 1.233 47 W HN -0.164 nan 8.180 nan 0.000 0.409 48 V N 3.998 124.089 119.914 0.296 0.000 2.488 48 V HA 0.130 4.250 4.120 0.000 0.000 0.277 48 V C 0.055 176.426 176.094 0.462 0.000 1.046 48 V CA -0.348 62.126 62.300 0.291 0.000 0.986 48 V CB 0.963 33.052 31.823 0.444 0.000 0.989 48 V HN 0.414 nan 8.190 nan 0.000 0.475 49 Q N 4.854 124.839 119.800 0.309 0.000 2.330 49 Q HA 0.622 4.962 4.340 0.000 0.000 0.269 49 Q C -1.433 174.661 176.000 0.157 0.000 1.022 49 Q CA -0.297 55.701 55.803 0.324 0.000 0.796 49 Q CB 1.681 30.664 28.738 0.407 0.000 1.271 49 Q HN 0.720 nan 8.270 nan 0.000 0.450 50 L N 3.928 125.155 121.223 0.006 0.000 2.334 50 L HA 0.738 5.078 4.340 0.000 0.000 0.272 50 L C -0.759 176.134 176.870 0.037 0.000 1.020 50 L CA -1.084 53.590 54.840 -0.277 0.000 0.812 50 L CB 1.286 42.640 42.059 -1.174 0.000 1.264 50 L HN 0.739 nan 8.230 nan 0.000 0.439 51 F N 1.357 121.301 119.950 -0.010 0.000 2.615 51 F HA 0.592 5.119 4.527 0.000 0.000 0.312 51 F C -0.884 175.065 175.800 0.248 0.000 1.119 51 F CA -0.213 57.917 58.000 0.215 0.000 0.979 51 F CB 2.082 41.157 39.000 0.126 0.000 1.266 51 F HN 0.390 nan 8.300 nan 0.000 0.444 52 S N 3.703 119.059 115.700 -0.573 0.000 2.536 52 S HA 0.413 4.883 4.470 0.000 0.000 0.271 52 S C -1.571 172.526 174.600 -0.839 0.000 1.134 52 S CA -0.736 57.111 58.200 -0.587 0.000 0.897 52 S CB 1.429 64.466 63.200 -0.271 0.000 1.094 52 S HN 0.745 nan 8.310 nan 0.000 0.473 53 E N 2.887 122.748 120.200 -0.565 0.000 2.360 53 E HA 0.213 4.563 4.350 0.000 0.000 0.269 53 E C 0.303 176.770 176.600 -0.222 0.000 1.022 53 E CA -0.109 56.103 56.400 -0.313 0.000 0.887 53 E CB 0.814 30.451 29.700 -0.106 0.000 0.990 53 E HN 0.545 nan 8.360 nan 0.000 0.426 54 L N 1.844 122.964 121.223 -0.172 0.000 2.515 54 L HA 0.238 4.578 4.340 0.000 0.000 0.223 54 L C 1.103 177.921 176.870 -0.087 0.000 1.079 54 L CA 0.433 55.191 54.840 -0.136 0.000 0.857 54 L CB 0.018 41.998 42.059 -0.133 0.000 1.050 54 L HN 0.854 nan 8.230 nan 0.000 0.476 55 G N 0.177 108.939 108.800 -0.064 0.000 2.500 55 G HA2 0.027 3.987 3.960 0.000 0.000 0.209 55 G HA3 0.027 3.987 3.960 0.000 0.000 0.209 55 G C -0.712 174.166 174.900 -0.037 0.000 1.283 55 G CA -0.444 44.632 45.100 -0.040 0.000 0.960 55 G HN 0.335 nan 8.290 nan 0.000 0.528 56 A N -1.049 121.751 122.820 -0.033 0.000 2.279 56 A HA 0.706 5.026 4.320 0.000 0.000 0.303 56 A C 0.858 178.413 177.584 -0.048 0.000 1.108 56 A CA 1.089 53.105 52.037 -0.035 0.000 0.830 56 A CB 0.450 19.433 19.000 -0.028 0.000 1.106 56 A HN 1.766 nan 8.150 nan 0.000 0.493 57 D N -1.670 118.696 120.400 -0.057 0.000 3.091 57 D HA -0.125 4.515 4.640 0.000 0.000 0.216 57 D C -0.557 175.691 176.300 -0.086 0.000 1.129 57 D CA 0.774 54.726 54.000 -0.081 0.000 0.913 57 D CB -1.476 39.278 40.800 -0.076 0.000 1.101 57 D HN 0.330 nan 8.370 nan 0.000 0.426 58 L N 1.535 122.715 121.223 -0.071 0.000 2.397 58 L HA 0.310 4.650 4.340 0.000 0.000 0.271 58 L C -1.306 175.520 176.870 -0.073 0.000 1.148 58 L CA -0.794 54.005 54.840 -0.068 0.000 0.825 58 L CB 0.077 42.100 42.059 -0.061 0.000 1.117 58 L HN -0.157 nan 8.230 nan 0.000 0.456 59 P HA 0.097 nan 4.420 nan 0.000 0.272 59 P C -0.597 176.673 177.300 -0.050 0.000 1.240 59 P CA -0.475 62.587 63.100 -0.063 0.000 0.791 59 P CB 0.296 31.969 31.700 -0.044 0.000 0.978 60 T N 1.958 116.485 114.554 -0.045 0.000 2.918 60 T HA 0.128 4.478 4.350 0.000 0.000 0.302 60 T C 0.411 175.089 174.700 -0.037 0.000 1.045 60 T CA -0.009 62.069 62.100 -0.037 0.000 1.114 60 T CB -0.032 68.818 68.868 -0.030 0.000 0.965 60 T HN 0.399 nan 8.240 nan 0.000 0.540 61 N N 1.029 119.706 118.700 -0.039 0.000 2.361 61 N HA 0.121 4.861 4.740 0.000 0.000 0.302 61 N C 0.066 175.547 175.510 -0.048 0.000 1.074 61 N CA -0.567 52.455 53.050 -0.047 0.000 0.850 61 N CB 1.745 40.200 38.487 -0.054 0.000 1.228 61 N HN 0.415 nan 8.380 nan 0.000 0.491 62 D N 1.215 121.581 120.400 -0.057 0.000 2.311 62 D HA -0.101 4.539 4.640 0.000 0.000 0.212 62 D C -0.146 176.111 176.300 -0.072 0.000 0.972 62 D CA 0.845 54.808 54.000 -0.062 0.000 0.887 62 D CB -0.112 40.641 40.800 -0.079 0.000 0.915 62 D HN 0.589 nan 8.370 nan 0.000 0.497 63 N N -0.001 118.648 118.700 -0.084 0.000 2.727 63 N HA -0.183 4.557 4.740 0.000 0.000 0.251 63 N C -0.658 174.788 175.510 -0.107 0.000 1.040 63 N CA 0.392 53.387 53.050 -0.092 0.000 0.712 63 N CB -1.377 37.074 38.487 -0.061 0.000 0.912 63 N HN 0.333 nan 8.380 nan 0.000 0.545 64 L N 0.289 121.403 121.223 -0.182 0.000 2.375 64 L HA 0.559 4.900 4.340 0.000 0.000 0.268 64 L C 1.233 177.902 176.870 -0.335 0.000 1.058 64 L CA -1.177 53.463 54.840 -0.333 0.000 0.803 64 L CB 0.438 42.219 42.059 -0.464 0.000 1.212 64 L HN 0.107 nan 8.230 nan 0.000 0.451 65 F N -0.639 119.215 119.950 -0.160 0.000 2.399 65 F HA 0.639 5.167 4.527 0.000 0.000 0.313 65 F C 1.126 176.731 175.800 -0.326 0.000 1.202 65 F CA -0.143 57.676 58.000 -0.301 0.000 1.192 65 F CB 0.160 39.031 39.000 -0.215 0.000 1.256 65 F HN 0.638 nan 8.300 nan 0.000 0.558 66 G N 0.034 108.566 108.800 -0.447 0.000 2.213 66 G HA2 -0.306 3.654 3.960 0.000 0.000 0.226 66 G HA3 -0.306 3.654 3.960 0.000 0.000 0.226 66 G C 0.837 175.548 174.900 -0.315 0.000 0.992 66 G CA 0.312 45.287 45.100 -0.208 0.000 0.632 66 G HN 0.878 nan 8.290 nan 0.000 0.511 67 E N -0.129 119.796 120.200 -0.457 0.000 2.190 67 E HA 0.201 4.551 4.350 0.000 0.000 0.191 67 E C 0.617 176.733 176.600 -0.808 0.000 0.978 67 E CA 0.505 56.599 56.400 -0.510 0.000 0.839 67 E CB 0.216 29.641 29.700 -0.458 0.000 0.787 67 E HN 0.742 nan 8.360 nan 0.000 0.473 68 H N -2.364 116.400 119.070 -0.510 0.000 2.895 68 H HA 0.353 4.909 4.556 0.000 0.000 0.373 68 H C -1.773 173.183 175.328 -0.621 0.000 1.174 68 H CA -0.731 55.048 56.048 -0.448 0.000 1.144 68 H CB 0.983 30.315 29.762 -0.718 0.000 1.793 68 H HN 0.009 nan 8.280 nan 0.000 0.551 69 W N 3.590 124.936 121.300 0.078 0.000 2.424 69 W HA 0.395 5.056 4.660 0.001 0.000 0.318 69 W C -2.273 174.226 176.519 -0.032 0.000 1.016 69 W CA -1.639 55.726 57.345 0.032 0.000 1.268 69 W CB 1.017 30.483 29.460 0.010 0.000 1.297 69 W HN 0.428 nan 8.180 nan 0.000 0.428 70 P HA 0.305 nan 4.420 nan 0.000 0.274 70 P C -0.096 177.234 177.300 0.049 0.000 1.256 70 P CA -0.352 62.805 63.100 0.095 0.000 0.795 70 P CB 0.663 32.381 31.700 0.030 0.000 1.038 71 A N 0.861 123.642 122.820 -0.065 0.000 2.466 71 A HA 0.091 4.411 4.320 0.000 0.000 0.238 71 A C -0.057 177.614 177.584 0.145 0.000 1.074 71 A CA 0.068 52.045 52.037 -0.099 0.000 0.774 71 A CB -0.716 18.194 19.000 -0.150 0.000 1.015 71 A HN 0.652 nan 8.150 nan 0.000 0.498 72 H N 0.052 119.107 119.070 -0.024 0.000 2.541 72 H HA 0.463 5.019 4.556 0.000 0.000 0.316 72 H C -0.891 174.278 175.328 -0.266 0.000 1.043 72 H CA -0.978 55.033 56.048 -0.062 0.000 1.232 72 H CB 1.411 31.127 29.762 -0.076 0.000 1.406 72 H HN 0.380 nan 8.280 nan 0.000 0.469 73 V N 3.639 123.263 119.914 -0.483 0.000 2.472 73 V HA 0.101 4.221 4.120 0.000 0.000 0.290 73 V C 0.054 175.820 176.094 -0.546 0.000 1.037 73 V CA -0.706 61.162 62.300 -0.720 0.000 0.908 73 V CB 1.711 32.629 31.823 -1.510 0.000 0.985 73 V HN 0.763 nan 8.190 nan 0.000 0.454 74 Q N 2.514 122.162 119.800 -0.253 0.000 2.360 74 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 74 Q C 0.090 176.089 176.000 -0.002 0.000 0.975 74 Q CA -0.238 55.498 55.803 -0.111 0.000 0.912 74 Q CB 1.288 29.979 28.738 -0.078 0.000 1.212 74 Q HN 0.968 nan 8.270 nan 0.000 0.452 75 G N 3.045 111.918 108.800 0.122 0.000 2.667 75 G HA2 0.570 4.531 3.960 0.000 0.000 0.310 75 G HA3 0.570 4.531 3.960 0.000 0.000 0.310 75 G C -0.972 174.017 174.900 0.148 0.000 1.259 75 G CA -0.715 44.520 45.100 0.226 0.000 1.019 75 G HN 0.574 nan 8.290 nan 0.000 0.496 76 R N -0.423 120.160 120.500 0.138 0.000 2.439 76 R HA 0.473 4.813 4.340 0.000 0.000 0.310 76 R C -1.809 174.551 176.300 0.099 0.000 0.955 76 R CA -0.705 55.450 56.100 0.092 0.000 0.853 76 R CB 1.953 32.288 30.300 0.058 0.000 1.171 76 R HN 0.290 nan 8.270 nan 0.000 0.449 77 L N 3.399 124.682 121.223 0.099 0.000 2.439 77 L HA 0.339 4.679 4.340 0.000 0.000 0.270 77 L C -0.877 176.035 176.870 0.070 0.000 0.972 77 L CA 0.010 54.907 54.840 0.095 0.000 0.836 77 L CB 1.490 43.641 42.059 0.154 0.000 1.255 77 L HN 0.622 nan 8.230 nan 0.000 0.404 78 D N 4.275 124.703 120.400 0.046 0.000 2.837 78 D HA -0.170 4.470 4.640 0.000 0.000 0.230 78 D C 1.052 177.368 176.300 0.027 0.000 1.152 78 D CA 1.737 55.757 54.000 0.033 0.000 0.736 78 D CB -1.223 39.599 40.800 0.038 0.000 1.084 78 D HN 1.340 nan 8.370 nan 0.000 0.429 79 G N -1.055 107.760 108.800 0.024 0.000 2.159 79 G HA2 -0.333 3.627 3.960 0.000 0.000 0.256 79 G HA3 -0.333 3.627 3.960 0.000 0.000 0.256 79 G C 0.283 175.190 174.900 0.011 0.000 0.977 79 G CA 0.786 45.894 45.100 0.014 0.000 0.652 79 G HN 0.521 nan 8.290 nan 0.000 0.531 80 K N -0.487 119.926 120.400 0.022 0.000 2.466 80 K HA 0.653 4.973 4.320 0.000 0.000 0.260 80 K C -0.675 175.938 176.600 0.021 0.000 1.011 80 K CA -0.728 55.566 56.287 0.013 0.000 0.871 80 K CB 1.795 34.303 32.500 0.014 0.000 1.404 80 K HN 0.065 nan 8.250 nan 0.000 0.450 81 S N 1.189 116.889 115.700 -0.001 0.000 2.578 81 S HA 0.577 5.047 4.470 0.000 0.000 0.283 81 S C -0.026 174.561 174.600 -0.023 0.000 1.195 81 S CA -0.805 57.393 58.200 -0.004 0.000 1.050 81 S CB 0.382 63.564 63.200 -0.031 0.000 1.012 81 S HN 0.512 nan 8.310 nan 0.000 0.511 82 I N -0.271 120.299 120.570 0.001 0.000 3.042 82 I HA 0.791 4.961 4.170 0.000 0.000 0.310 82 I C -1.620 174.470 176.117 -0.044 0.000 1.117 82 I CA -1.279 59.975 61.300 -0.077 0.000 1.003 82 I CB 1.572 39.590 38.000 0.029 0.000 1.228 82 I HN 0.420 nan 8.210 nan 0.000 0.443 83 L N 4.334 125.486 121.223 -0.119 0.000 2.365 83 L HA 0.703 5.043 4.340 0.000 0.000 0.273 83 L C -1.281 175.780 176.870 0.318 0.000 1.000 83 L CA -0.126 54.691 54.840 -0.039 0.000 0.819 83 L CB 1.858 43.744 42.059 -0.289 0.000 1.284 83 L HN 0.869 nan 8.230 nan 0.000 0.418 84 W N 2.673 124.154 121.300 0.303 0.000 3.075 84 W HA 0.801 5.461 4.660 0.000 0.000 0.334 84 W C -1.671 175.010 176.519 0.269 0.000 1.243 84 W CA -1.001 56.528 57.345 0.307 0.000 1.170 84 W CB 1.470 31.090 29.460 0.267 0.000 1.452 84 W HN 0.647 nan 8.180 nan 0.000 0.572 85 S N 0.929 116.947 115.700 0.530 0.000 2.535 85 S HA 0.411 4.881 4.470 0.000 0.000 0.272 85 S C -1.364 173.679 174.600 0.739 0.000 1.149 85 S CA -0.532 57.993 58.200 0.542 0.000 0.888 85 S CB 1.756 65.228 63.200 0.453 0.000 1.110 85 S HN 0.602 nan 8.310 nan 0.000 0.463 86 Q N 2.216 122.477 119.800 0.768 0.000 2.456 86 Q HA 0.751 5.091 4.340 0.000 0.000 0.284 86 Q C -1.658 174.604 176.000 0.438 0.000 1.061 86 Q CA -0.993 55.233 55.803 0.704 0.000 0.799 86 Q CB 1.956 31.030 28.738 0.561 0.000 1.445 86 Q HN 0.738 nan 8.270 nan 0.000 0.411 87 Q N -0.322 119.693 119.800 0.357 0.000 2.575 87 Q HA 0.478 4.818 4.340 0.000 0.000 0.290 87 Q C -1.378 174.689 176.000 0.112 0.000 0.963 87 Q CA -0.948 54.938 55.803 0.137 0.000 0.783 87 Q CB 1.771 30.326 28.738 -0.306 0.000 1.467 87 Q HN 0.622 nan 8.270 nan 0.000 0.402 88 S N 0.282 115.909 115.700 -0.121 0.000 2.562 88 S HA 0.095 4.565 4.470 0.000 0.000 0.281 88 S C 0.592 175.070 174.600 -0.205 0.000 1.333 88 S CA -0.511 57.426 58.200 -0.439 0.000 1.052 88 S CB 0.556 63.424 63.200 -0.553 0.000 0.884 88 S HN 0.632 nan 8.310 nan 0.000 0.506 89 L N 6.447 127.551 121.223 -0.198 0.000 2.240 89 L HA 0.269 4.609 4.340 0.000 0.000 0.211 89 L C 0.364 177.197 176.870 -0.063 0.000 1.106 89 L CA 1.040 55.848 54.840 -0.054 0.000 0.793 89 L CB -0.263 41.782 42.059 -0.024 0.000 0.927 89 L HN 0.569 nan 8.230 nan 0.000 0.446 90 V N 1.897 121.737 119.914 -0.123 0.000 2.493 90 V HA 0.301 4.421 4.120 0.000 0.000 0.292 90 V C 1.593 177.650 176.094 -0.062 0.000 1.016 90 V CA 0.624 62.872 62.300 -0.088 0.000 1.097 90 V CB -0.444 31.313 31.823 -0.110 0.000 0.947 90 V HN 0.664 nan 8.190 nan 0.000 0.479 91 G N 3.915 112.693 108.800 -0.036 0.000 2.155 91 G HA2 -0.244 3.717 3.960 0.000 0.000 0.257 91 G HA3 -0.244 3.717 3.960 0.000 0.000 0.257 91 G C -0.186 174.705 174.900 -0.016 0.000 0.983 91 G CA 0.297 45.382 45.100 -0.026 0.000 0.676 91 G HN 0.732 nan 8.290 nan 0.000 0.528 92 L N 2.338 123.558 121.223 -0.005 0.000 2.290 92 L HA 0.614 4.954 4.340 0.000 0.000 0.284 92 L C 0.396 177.288 176.870 0.037 0.000 1.078 92 L CA -0.817 54.036 54.840 0.021 0.000 0.815 92 L CB 0.807 42.897 42.059 0.053 0.000 1.162 92 L HN 0.375 nan 8.230 nan 0.000 0.435 93 D N 3.056 123.479 120.400 0.039 0.000 2.525 93 D HA 0.097 4.737 4.640 0.000 0.000 0.249 93 D C 0.926 177.252 176.300 0.044 0.000 1.072 93 D CA -0.581 53.438 54.000 0.032 0.000 1.067 93 D CB 1.245 42.057 40.800 0.021 0.000 1.282 93 D HN 0.421 nan 8.370 nan 0.000 0.587 94 I N 0.584 121.169 120.570 0.025 0.000 2.315 94 I HA -0.195 3.975 4.170 0.000 0.000 0.248 94 I C 1.367 177.501 176.117 0.029 0.000 1.117 94 I CA 1.467 62.777 61.300 0.017 0.000 1.404 94 I CB -0.484 37.512 38.000 -0.006 0.000 1.071 94 I HN 0.272 nan 8.210 nan 0.000 0.419 95 D N 0.373 120.792 120.400 0.031 0.000 2.104 95 D HA -0.157 4.483 4.640 0.000 0.000 0.194 95 D C 1.383 177.726 176.300 0.071 0.000 0.994 95 D CA 0.927 54.951 54.000 0.040 0.000 0.830 95 D CB -0.303 40.516 40.800 0.033 0.000 0.959 95 D HN 0.370 nan 8.370 nan 0.000 0.452 99 A N 0.755 123.666 122.820 0.152 0.000 1.902 99 A HA -0.167 4.153 4.320 0.000 0.000 0.217 99 A C 1.516 179.276 177.584 0.293 0.000 1.181 99 A CA 1.519 53.666 52.037 0.183 0.000 0.623 99 A CB -0.994 18.106 19.000 0.167 0.000 0.818 99 A HN 0.685 nan 8.150 nan 0.000 0.443 100 W N 0.563 121.932 121.300 0.115 0.000 2.333 100 W HA -0.164 4.496 4.660 0.000 0.000 0.316 100 W C 1.753 178.375 176.519 0.171 0.000 1.215 100 W CA 1.639 59.080 57.345 0.160 0.000 1.278 100 W CB -0.941 28.601 29.460 0.136 0.000 1.154 100 W HN 0.298 nan 8.180 nan 0.000 0.486 101 L N 1.406 122.683 121.223 0.089 0.000 2.046 101 L HA -0.176 4.164 4.340 0.000 0.000 0.208 101 L C 2.312 179.245 176.870 0.105 0.000 1.077 101 L CA 2.443 57.259 54.840 -0.040 0.000 0.747 101 L CB -1.075 40.943 42.059 -0.068 0.000 0.896 101 L HN 0.081 nan 8.230 nan 0.000 0.432 102 E N -0.727 119.542 120.200 0.115 0.000 2.058 102 E HA -0.255 4.095 4.350 0.000 0.000 0.194 102 E C 2.291 178.983 176.600 0.153 0.000 0.997 102 E CA 1.512 57.981 56.400 0.114 0.000 0.801 102 E CB -0.162 29.597 29.700 0.098 0.000 0.746 102 E HN 0.488 nan 8.360 nan 0.000 0.450 103 R N -0.206 120.437 120.500 0.239 0.000 2.081 103 R HA -0.143 4.197 4.340 0.000 0.000 0.235 103 R C 2.284 178.745 176.300 0.268 0.000 1.131 103 R CA 1.238 57.520 56.100 0.304 0.000 0.960 103 R CB -0.407 30.169 30.300 0.460 0.000 0.856 103 R HN 0.162 nan 8.270 nan 0.000 0.436 104 F N 1.594 121.537 119.950 -0.011 0.000 2.075 104 F HA -0.149 4.378 4.527 0.000 0.000 0.297 104 F C 2.088 177.764 175.800 -0.208 0.000 1.113 104 F CA 1.290 59.076 58.000 -0.357 0.000 1.218 104 F CB -0.309 38.420 39.000 -0.452 0.000 0.984 104 F HN -0.128 nan 8.300 nan 0.000 0.472 105 I N 0.197 120.738 120.570 -0.049 0.000 2.208 105 I HA -0.336 3.834 4.170 0.000 0.000 0.245 105 I C 2.166 178.224 176.117 -0.098 0.000 1.097 105 I CA 2.057 63.304 61.300 -0.089 0.000 1.363 105 I CB -0.580 37.442 38.000 0.037 0.000 1.051 105 I HN 0.180 nan 8.210 nan 0.000 0.413 106 D N 0.650 121.035 120.400 -0.025 0.000 2.144 106 D HA -0.256 4.384 4.640 0.000 0.000 0.199 106 D C 1.846 178.122 176.300 -0.040 0.000 0.984 106 D CA 1.352 55.350 54.000 -0.005 0.000 0.834 106 D CB -0.025 40.809 40.800 0.056 0.000 0.955 106 D HN 0.208 nan 8.370 nan 0.000 0.465 107 D N -0.434 119.920 120.400 -0.076 0.000 2.117 107 D HA -0.103 4.537 4.640 0.000 0.000 0.198 107 D C 2.154 178.334 176.300 -0.200 0.000 0.982 107 D CA 0.762 54.703 54.000 -0.100 0.000 0.828 107 D CB -0.242 40.504 40.800 -0.090 0.000 0.967 107 D HN 0.338 nan 8.370 nan 0.000 0.464 108 I N 0.639 120.998 120.570 -0.351 0.000 2.163 108 I HA -0.254 3.916 4.170 0.000 0.000 0.243 108 I C 2.423 178.427 176.117 -0.188 0.000 1.085 108 I CA 1.242 62.340 61.300 -0.337 0.000 1.347 108 I CB -0.265 37.477 38.000 -0.429 0.000 1.044 108 I HN 0.073 nan 8.210 nan 0.000 0.408 109 E N 0.335 120.452 120.200 -0.138 0.000 2.058 109 E HA -0.293 4.057 4.350 0.000 0.000 0.194 109 E C 2.272 178.831 176.600 -0.069 0.000 0.997 109 E CA 1.452 57.803 56.400 -0.083 0.000 0.801 109 E CB -0.108 29.563 29.700 -0.048 0.000 0.746 109 E HN 0.571 nan 8.360 nan 0.000 0.450 110 Q N 0.061 119.826 119.800 -0.058 0.000 2.119 110 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 110 Q C 2.143 178.114 176.000 -0.048 0.000 0.972 110 Q CA 0.919 56.700 55.803 -0.037 0.000 0.847 110 Q CB -0.082 28.648 28.738 -0.013 0.000 0.903 110 Q HN 0.169 nan 8.270 nan 0.000 0.433 111 R N 0.724 121.181 120.500 -0.072 0.000 2.148 111 R HA -0.045 4.295 4.340 0.000 0.000 0.223 111 R C 1.753 178.009 176.300 -0.074 0.000 1.088 111 R CA 0.840 56.896 56.100 -0.073 0.000 0.985 111 R CB 0.028 30.268 30.300 -0.100 0.000 0.880 111 R HN 0.130 nan 8.270 nan 0.000 0.451 112 K N 0.330 120.681 120.400 -0.082 0.000 2.418 112 K HA 0.025 4.345 4.320 0.000 0.000 0.195 112 K C 0.258 176.820 176.600 -0.063 0.000 1.035 112 K CA 0.282 56.523 56.287 -0.077 0.000 1.003 112 K CB 0.323 32.770 32.500 -0.088 0.000 0.793 112 K HN 0.105 nan 8.250 nan 0.000 0.494 113 E N 1.141 121.309 120.200 -0.053 0.000 2.392 113 E HA -0.011 4.339 4.350 0.000 0.000 0.259 113 E C -1.785 174.797 176.600 -0.030 0.000 1.108 113 E CA -1.496 54.879 56.400 -0.042 0.000 0.916 113 E CB 0.327 30.007 29.700 -0.032 0.000 0.989 113 E HN -0.031 nan 8.360 nan 0.000 0.432 114 P HA -0.121 nan 4.420 nan 0.000 0.222 114 P C 0.779 178.082 177.300 0.005 0.000 1.147 114 P CA 1.102 64.197 63.100 -0.007 0.000 0.790 114 P CB 0.425 32.121 31.700 -0.007 0.000 0.780 115 Q N -0.206 119.593 119.800 -0.001 0.000 2.291 115 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 115 Q C 1.113 177.118 176.000 0.008 0.000 0.976 115 Q CA 0.826 56.631 55.803 0.004 0.000 0.875 115 Q CB -1.047 27.690 28.738 -0.002 0.000 0.927 115 Q HN 0.187 nan 8.270 nan 0.000 0.450 116 N N 1.103 119.803 118.700 -0.001 0.000 3.188 116 N HA 0.014 4.754 4.740 0.000 0.000 0.279 116 N C -1.140 174.373 175.510 0.005 0.000 1.213 116 N CA -0.093 52.954 53.050 -0.004 0.000 1.138 116 N CB 0.112 38.586 38.487 -0.022 0.000 1.417 116 N HN 0.126 nan 8.380 nan 0.000 0.526 117 T N -1.491 113.085 114.554 0.036 0.000 2.913 117 T HA 0.159 4.509 4.350 0.000 0.000 0.287 117 T C 1.272 175.986 174.700 0.024 0.000 1.008 117 T CA -0.653 61.489 62.100 0.069 0.000 1.067 117 T CB 1.501 70.482 68.868 0.189 0.000 0.996 117 T HN 0.351 nan 8.240 nan 0.000 0.513 118 K N 0.406 120.768 120.400 -0.063 0.000 2.218 118 K HA -0.117 4.203 4.320 0.000 0.000 0.205 118 K C 1.457 177.906 176.600 -0.252 0.000 1.046 118 K CA 1.453 57.612 56.287 -0.214 0.000 0.933 118 K CB -0.367 31.894 32.500 -0.397 0.000 0.728 118 K HN 0.721 nan 8.250 nan 0.000 0.454 119 F N 0.065 120.006 119.950 -0.016 0.000 2.259 119 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 119 F C 2.216 178.007 175.800 -0.016 0.000 1.088 119 F CA 0.808 58.800 58.000 -0.015 0.000 1.358 119 F CB 0.275 39.267 39.000 -0.013 0.000 1.040 119 F HN 0.120 nan 8.300 nan 0.000 0.505 120 Q N -3.168 116.709 119.800 0.128 0.000 1.617 120 Q HA 0.048 4.389 4.340 0.000 0.000 0.139 120 Q C -2.292 173.724 176.000 0.027 0.000 0.662 120 Q CA 0.077 55.906 55.803 0.043 0.000 0.642 120 Q CB -0.436 28.320 28.738 0.030 0.000 1.060 120 Q HN 0.145 nan 8.270 nan 0.000 0.337 121 P HA 0.175 nan 4.420 nan 0.000 0.274 121 P C -0.090 177.234 177.300 0.039 0.000 1.260 121 P CA 0.356 63.493 63.100 0.062 0.000 0.793 121 P CB 0.469 32.195 31.700 0.043 0.000 1.048 122 N N 0.000 118.722 118.700 0.037 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.074 53.050 0.039 0.000 0.885 122 N CB 0.000 38.536 38.487 0.081 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667