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 1mav_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKVLIVEDN ELNMKLFHDL LEAQGYETLQ TREGLSALSI ARENKPDLIL DATA SEQUENCE MDIQLPEISG LEVTKWLKED DDLAHIPVVA VTAXXXXXXE ERIREGGCEA DATA SEQUENCE YISKPISVVH FLETIKRLLE RQP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.756 174.700 0.094 0.000 1.109 2 T CA 0.000 62.130 62.100 0.051 0.000 1.349 2 T CB 0.000 68.893 68.868 0.042 0.000 0.612 3 K N 1.502 122.005 120.400 0.172 0.000 2.185 3 K HA 0.700 5.028 4.320 0.013 0.000 0.271 3 K C 0.169 176.870 176.600 0.168 0.000 1.013 3 K CA -0.777 55.621 56.287 0.186 0.000 0.943 3 K CB 0.635 33.295 32.500 0.267 0.000 0.998 3 K HN 0.676 nan 8.250 nan 0.000 0.468 4 K N 1.416 121.853 120.400 0.061 0.000 2.270 4 K HA 0.451 4.778 4.320 0.013 0.000 0.255 4 K C -0.841 175.736 176.600 -0.039 0.000 0.936 4 K CA -0.770 55.537 56.287 0.034 0.000 0.809 4 K CB 1.653 34.174 32.500 0.035 0.000 1.131 4 K HN 0.382 nan 8.250 nan 0.000 0.427 5 V N 2.801 122.688 119.914 -0.046 0.000 2.448 5 V HA 0.445 4.572 4.120 0.013 0.000 0.295 5 V C -0.640 175.439 176.094 -0.024 0.000 1.025 5 V CA -0.955 61.292 62.300 -0.089 0.000 0.859 5 V CB 1.316 33.048 31.823 -0.153 0.000 0.988 5 V HN 0.824 nan 8.190 nan 0.000 0.431 6 L N 7.390 128.594 121.223 -0.032 0.000 2.260 6 L HA 0.575 4.923 4.340 0.013 0.000 0.289 6 L C -0.392 176.482 176.870 0.007 0.000 1.057 6 L CA 0.369 55.209 54.840 -0.000 0.000 0.811 6 L CB 0.509 42.562 42.059 -0.009 0.000 1.184 6 L HN 0.523 nan 8.230 nan 0.000 0.429 7 I N 6.078 126.678 120.570 0.050 0.000 2.321 7 I HA 0.323 4.501 4.170 0.013 0.000 0.291 7 I C -0.602 175.569 176.117 0.089 0.000 0.998 7 I CA -0.741 60.608 61.300 0.083 0.000 1.227 7 I CB 1.513 39.615 38.000 0.170 0.000 1.368 7 I HN 0.270 nan 8.210 nan 0.000 0.466 8 V N 5.515 125.479 119.914 0.083 0.000 2.293 8 V HA 0.451 4.579 4.120 0.013 0.000 0.275 8 V C -0.392 175.772 176.094 0.118 0.000 1.021 8 V CA -0.374 61.975 62.300 0.082 0.000 0.815 8 V CB 0.924 32.783 31.823 0.060 0.000 1.025 8 V HN 0.746 nan 8.190 nan 0.000 0.448 9 E N 2.877 123.152 120.200 0.125 0.000 2.311 9 E HA 0.244 4.602 4.350 0.013 0.000 0.281 9 E C 0.053 176.705 176.600 0.086 0.000 0.905 9 E CA -0.382 56.103 56.400 0.141 0.000 0.778 9 E CB 1.813 31.653 29.700 0.234 0.000 1.240 9 E HN 0.473 nan 8.360 nan 0.000 0.410 10 D N 3.330 123.770 120.400 0.066 0.000 2.289 10 D HA -0.094 4.554 4.640 0.013 0.000 0.207 10 D C -0.355 175.959 176.300 0.023 0.000 0.966 10 D CA 0.236 54.261 54.000 0.041 0.000 0.868 10 D CB 0.365 41.187 40.800 0.036 0.000 0.943 10 D HN 0.419 nan 8.370 nan 0.000 0.514 11 N N 1.793 120.504 118.700 0.018 0.000 2.430 11 N HA -0.068 4.679 4.740 0.013 0.000 0.265 11 N C 0.890 176.381 175.510 -0.030 0.000 1.100 11 N CA 0.023 53.066 53.050 -0.011 0.000 0.961 11 N CB 1.448 39.921 38.487 -0.023 0.000 1.075 11 N HN 0.165 nan 8.380 nan 0.000 0.478 12 E N 3.887 124.069 120.200 -0.030 0.000 2.070 12 E HA -0.195 4.163 4.350 0.013 0.000 0.197 12 E C 1.542 178.103 176.600 -0.065 0.000 1.004 12 E CA 1.202 57.579 56.400 -0.038 0.000 0.805 12 E CB 0.166 29.847 29.700 -0.031 0.000 0.744 12 E HN 0.684 nan 8.360 nan 0.000 0.451 13 L N 0.891 122.066 121.223 -0.079 0.000 2.012 13 L HA -0.227 4.121 4.340 0.013 0.000 0.210 13 L C 2.391 179.143 176.870 -0.196 0.000 1.073 13 L CA 1.091 55.865 54.840 -0.110 0.000 0.748 13 L CB -0.550 41.450 42.059 -0.097 0.000 0.891 13 L HN 0.199 nan 8.230 nan 0.000 0.431 14 N N -0.218 118.333 118.700 -0.248 0.000 2.142 14 N HA -0.207 4.541 4.740 0.013 0.000 0.186 14 N C 1.824 177.008 175.510 -0.544 0.000 1.023 14 N CA 1.360 54.100 53.050 -0.518 0.000 0.852 14 N CB -0.264 37.973 38.487 -0.417 0.000 0.998 14 N HN 0.210 nan 8.380 nan 0.000 0.424 15 M N 1.751 121.243 119.600 -0.181 0.000 2.108 15 M HA -0.109 4.378 4.480 0.013 0.000 0.261 15 M C 1.646 177.958 176.300 0.021 0.000 1.066 15 M CA 1.639 56.942 55.300 0.005 0.000 1.107 15 M CB -0.122 32.498 32.600 0.033 0.000 1.356 15 M HN -0.068 nan 8.290 nan 0.000 0.406 16 K N -0.637 119.738 120.400 -0.042 0.000 2.097 16 K HA -0.137 4.191 4.320 0.013 0.000 0.205 16 K C 1.900 178.512 176.600 0.020 0.000 1.050 16 K CA 1.435 57.732 56.287 0.016 0.000 0.938 16 K CB -0.543 31.946 32.500 -0.019 0.000 0.718 16 K HN 0.311 nan 8.250 nan 0.000 0.442 17 L N 0.768 121.907 121.223 -0.140 0.000 2.017 17 L HA -0.117 4.230 4.340 0.013 0.000 0.208 17 L C 1.850 178.679 176.870 -0.068 0.000 1.073 17 L CA 1.653 56.387 54.840 -0.176 0.000 0.745 17 L CB -0.547 41.294 42.059 -0.362 0.000 0.894 17 L HN 0.123 nan 8.230 nan 0.000 0.432 18 F N -1.006 118.900 119.950 -0.073 0.000 2.095 18 F HA -0.297 4.236 4.527 0.010 0.000 0.298 18 F C 2.723 178.584 175.800 0.101 0.000 1.104 18 F CA 1.295 59.279 58.000 -0.027 0.000 1.232 18 F CB -0.608 38.438 39.000 0.077 0.000 0.987 18 F HN 0.372 nan 8.300 nan 0.000 0.475 19 H N 0.818 120.026 119.070 0.231 0.000 2.321 19 H HA -0.173 4.391 4.556 0.014 0.000 0.300 19 H C 1.513 176.920 175.328 0.132 0.000 1.087 19 H CA 2.143 58.288 56.048 0.162 0.000 1.319 19 H CB -0.370 29.454 29.762 0.104 0.000 1.379 19 H HN 0.166 nan 8.280 nan 0.000 0.501 20 D N 0.864 121.266 120.400 0.003 0.000 2.104 20 D HA -0.126 4.522 4.640 0.013 0.000 0.194 20 D C 2.700 178.979 176.300 -0.035 0.000 0.994 20 D CA 0.932 54.899 54.000 -0.056 0.000 0.830 20 D CB -0.410 40.418 40.800 0.047 0.000 0.959 20 D HN 0.378 nan 8.370 nan 0.000 0.452 21 L N 0.093 121.346 121.223 0.049 0.000 2.046 21 L HA -0.136 4.212 4.340 0.013 0.000 0.208 21 L C 2.537 179.512 176.870 0.175 0.000 1.077 21 L CA 0.715 55.627 54.840 0.120 0.000 0.747 21 L CB -0.351 41.806 42.059 0.165 0.000 0.896 21 L HN 0.053 nan 8.230 nan 0.000 0.432 22 L N -0.506 120.835 121.223 0.196 0.000 2.093 22 L HA -0.192 4.156 4.340 0.013 0.000 0.208 22 L C 2.627 179.585 176.870 0.147 0.000 1.085 22 L CA 1.193 56.170 54.840 0.229 0.000 0.755 22 L CB -0.474 41.700 42.059 0.191 0.000 0.904 22 L HN 0.339 nan 8.230 nan 0.000 0.435 23 E N 0.700 120.873 120.200 -0.044 0.000 2.110 23 E HA -0.238 4.120 4.350 0.013 0.000 0.193 23 E C 2.184 178.758 176.600 -0.043 0.000 0.988 23 E CA 1.133 57.476 56.400 -0.095 0.000 0.804 23 E CB 0.028 29.552 29.700 -0.293 0.000 0.745 23 E HN 0.444 nan 8.360 nan 0.000 0.458 24 A N 0.695 123.501 122.820 -0.023 0.000 2.019 24 A HA -0.159 4.169 4.320 0.013 0.000 0.219 24 A C 2.003 179.573 177.584 -0.024 0.000 1.164 24 A CA 1.081 53.111 52.037 -0.012 0.000 0.644 24 A CB -0.217 18.789 19.000 0.011 0.000 0.805 24 A HN 0.244 nan 8.150 nan 0.000 0.449 25 Q N -1.584 118.209 119.800 -0.012 0.000 2.451 25 Q HA 0.146 4.493 4.340 0.013 0.000 0.206 25 Q C 1.242 177.052 176.000 -0.317 0.000 0.947 25 Q CA 0.836 56.574 55.803 -0.108 0.000 0.937 25 Q CB 0.159 28.907 28.738 0.016 0.000 1.025 25 Q HN 0.995 nan 8.270 nan 0.000 0.511 26 G N 0.028 108.702 108.800 -0.210 0.000 2.157 26 G HA2 -0.267 3.701 3.960 0.013 0.000 0.239 26 G HA3 -0.267 3.701 3.960 0.013 0.000 0.239 26 G C -0.235 174.531 174.900 -0.223 0.000 0.982 26 G CA -0.206 44.761 45.100 -0.222 0.000 0.650 26 G HN 0.319 nan 8.290 nan 0.000 0.527 27 Y N 0.922 121.213 120.300 -0.015 0.000 2.316 27 Y HA 0.571 5.127 4.550 0.010 0.000 0.324 27 Y C 1.086 176.985 175.900 -0.002 0.000 1.267 27 Y CA -0.596 57.498 58.100 -0.010 0.000 1.311 27 Y CB 0.756 39.207 38.460 -0.014 0.000 1.267 27 Y HN 0.174 nan 8.280 nan 0.000 0.516 28 E N 0.505 120.824 120.200 0.199 0.000 2.250 28 E HA 0.414 4.772 4.350 0.013 0.000 0.269 28 E C -0.752 175.924 176.600 0.128 0.000 1.018 28 E CA -0.742 55.736 56.400 0.129 0.000 0.873 28 E CB 1.670 31.429 29.700 0.097 0.000 1.134 28 E HN 0.639 nan 8.360 nan 0.000 0.403 29 T N -1.019 113.616 114.554 0.135 0.000 2.906 29 T HA 0.657 5.015 4.350 0.013 0.000 0.295 29 T C -0.656 174.111 174.700 0.111 0.000 1.075 29 T CA -0.883 61.297 62.100 0.133 0.000 1.005 29 T CB 0.765 69.759 68.868 0.211 0.000 1.136 29 T HN 0.258 nan 8.240 nan 0.000 0.498 30 L N 1.254 122.526 121.223 0.083 0.000 2.362 30 L HA 0.634 4.982 4.340 0.013 0.000 0.271 30 L C -0.435 176.475 176.870 0.067 0.000 1.002 30 L CA -0.915 53.961 54.840 0.060 0.000 0.818 30 L CB 2.236 44.318 42.059 0.037 0.000 1.298 30 L HN 0.728 nan 8.230 nan 0.000 0.420 31 Q N 1.101 120.933 119.800 0.054 0.000 2.372 31 Q HA 0.722 5.069 4.340 0.013 0.000 0.273 31 Q C -0.991 175.033 176.000 0.039 0.000 1.078 31 Q CA -0.620 55.217 55.803 0.057 0.000 0.806 31 Q CB 3.158 31.926 28.738 0.050 0.000 1.332 31 Q HN 0.541 nan 8.270 nan 0.000 0.435 32 T N -0.160 114.422 114.554 0.046 0.000 2.885 32 T HA 0.361 4.718 4.350 0.013 0.000 0.322 32 T C -0.631 174.095 174.700 0.045 0.000 1.387 32 T CA -0.467 61.654 62.100 0.036 0.000 1.041 32 T CB 1.224 70.109 68.868 0.028 0.000 1.287 32 T HN 0.656 nan 8.240 nan 0.000 0.491 33 R N 0.916 121.438 120.500 0.036 0.000 2.312 33 R HA 0.295 4.643 4.340 0.013 0.000 0.205 33 R C -0.008 176.316 176.300 0.040 0.000 0.904 33 R CA 0.153 56.277 56.100 0.040 0.000 1.052 33 R CB 0.571 30.889 30.300 0.028 0.000 1.014 33 R HN 0.544 nan 8.270 nan 0.000 0.503 34 E N -0.684 119.538 120.200 0.036 0.000 2.222 34 E HA 0.241 4.599 4.350 0.013 0.000 0.267 34 E C 0.297 176.923 176.600 0.043 0.000 0.884 34 E CA -0.549 55.873 56.400 0.037 0.000 0.764 34 E CB 1.885 31.601 29.700 0.026 0.000 1.169 34 E HN 0.076 nan 8.360 nan 0.000 0.413 35 G N 2.355 111.191 108.800 0.059 0.000 2.446 35 G HA2 -0.241 3.727 3.960 0.013 0.000 0.217 35 G HA3 -0.241 3.727 3.960 0.013 0.000 0.217 35 G C 1.285 176.220 174.900 0.060 0.000 1.168 35 G CA 0.635 45.781 45.100 0.078 0.000 0.771 35 G HN 0.418 nan 8.290 nan 0.000 0.551 36 L N 0.759 122.004 121.223 0.037 0.000 2.046 36 L HA -0.102 4.246 4.340 0.013 0.000 0.208 36 L C 3.195 180.037 176.870 -0.047 0.000 1.077 36 L CA 1.294 56.112 54.840 -0.036 0.000 0.747 36 L CB -0.404 41.624 42.059 -0.052 0.000 0.896 36 L HN 0.183 nan 8.230 nan 0.000 0.432 37 S N -0.059 115.630 115.700 -0.018 0.000 2.399 37 S HA -0.152 4.326 4.470 0.013 0.000 0.231 37 S C 2.217 176.809 174.600 -0.013 0.000 1.022 37 S CA 1.067 59.256 58.200 -0.018 0.000 0.983 37 S CB -0.281 62.918 63.200 -0.003 0.000 0.803 37 S HN 0.500 nan 8.310 nan 0.000 0.480 38 A N 1.621 124.442 122.820 0.003 0.000 1.908 38 A HA -0.072 4.255 4.320 0.013 0.000 0.218 38 A C 2.098 179.679 177.584 -0.006 0.000 1.181 38 A CA 1.254 53.296 52.037 0.009 0.000 0.627 38 A CB -0.735 18.282 19.000 0.028 0.000 0.818 38 A HN 0.464 nan 8.150 nan 0.000 0.445 39 L N -0.538 120.672 121.223 -0.022 0.000 2.027 39 L HA -0.165 4.182 4.340 0.013 0.000 0.206 39 L C 2.906 179.744 176.870 -0.054 0.000 1.074 39 L CA 1.518 56.330 54.840 -0.046 0.000 0.745 39 L CB -0.523 41.468 42.059 -0.113 0.000 0.898 39 L HN 0.342 nan 8.230 nan 0.000 0.433 40 S N 0.224 115.887 115.700 -0.061 0.000 2.356 40 S HA -0.148 4.330 4.470 0.013 0.000 0.223 40 S C 1.972 176.556 174.600 -0.028 0.000 1.032 40 S CA 1.345 59.515 58.200 -0.050 0.000 1.005 40 S CB -0.337 62.833 63.200 -0.050 0.000 0.867 40 S HN 0.284 nan 8.310 nan 0.000 0.449 41 I N 1.837 122.395 120.570 -0.019 0.000 2.286 41 I HA -0.222 3.956 4.170 0.013 0.000 0.248 41 I C 2.704 178.818 176.117 -0.006 0.000 1.115 41 I CA 1.084 62.379 61.300 -0.008 0.000 1.392 41 I CB -0.519 37.481 38.000 -0.000 0.000 1.065 41 I HN 0.273 nan 8.210 nan 0.000 0.418 42 A N 0.809 123.623 122.820 -0.009 0.000 1.933 42 A HA -0.178 4.149 4.320 0.013 0.000 0.218 42 A C 2.373 179.956 177.584 -0.001 0.000 1.175 42 A CA 1.370 53.402 52.037 -0.008 0.000 0.628 42 A CB -0.488 18.504 19.000 -0.013 0.000 0.814 42 A HN 0.339 nan 8.150 nan 0.000 0.444 43 R N -1.141 119.356 120.500 -0.006 0.000 2.193 43 R HA -0.042 4.305 4.340 0.013 0.000 0.213 43 R C 1.810 178.111 176.300 0.001 0.000 1.055 43 R CA 1.287 57.386 56.100 -0.002 0.000 0.995 43 R CB -0.004 30.288 30.300 -0.014 0.000 0.893 43 R HN 0.592 nan 8.270 nan 0.000 0.459 44 E N 0.125 120.324 120.200 -0.001 0.000 2.415 44 E HA 0.026 4.384 4.350 0.013 0.000 0.197 44 E C 0.789 177.393 176.600 0.007 0.000 1.007 44 E CA 0.658 57.059 56.400 0.001 0.000 0.890 44 E CB 0.418 30.116 29.700 -0.003 0.000 0.891 44 E HN 0.143 nan 8.360 nan 0.000 0.496 45 N N -0.240 118.466 118.700 0.009 0.000 2.143 45 N HA 0.036 4.784 4.740 0.013 0.000 0.222 45 N C -0.673 174.848 175.510 0.018 0.000 1.264 45 N CA 0.688 53.746 53.050 0.014 0.000 0.897 45 N CB 1.100 39.595 38.487 0.014 0.000 1.092 45 N HN 0.094 nan 8.380 nan 0.000 0.516 46 K N 2.355 122.767 120.400 0.020 0.000 4.814 46 K HA -0.150 4.178 4.320 0.013 0.000 0.295 46 K C -2.518 174.092 176.600 0.017 0.000 0.828 46 K CA 0.723 57.027 56.287 0.029 0.000 0.895 46 K CB -2.397 30.133 32.500 0.050 0.000 1.810 46 K HN 0.297 nan 8.250 nan 0.000 0.418 47 P HA 0.307 nan 4.420 nan 0.000 0.274 47 P C -0.358 176.914 177.300 -0.045 0.000 1.246 47 P CA -0.197 62.889 63.100 -0.023 0.000 0.795 47 P CB 0.846 32.525 31.700 -0.035 0.000 1.006 48 D N -0.197 120.172 120.400 -0.052 0.000 2.333 48 D HA 0.143 4.790 4.640 0.013 0.000 0.208 48 D C 0.548 176.776 176.300 -0.120 0.000 0.984 48 D CA 0.761 54.721 54.000 -0.066 0.000 0.873 48 D CB 0.641 41.415 40.800 -0.043 0.000 0.935 48 D HN 0.225 nan 8.370 nan 0.000 0.521 49 L N 0.246 121.387 121.223 -0.137 0.000 2.556 49 L HA 0.389 4.736 4.340 0.013 0.000 0.257 49 L C -1.954 174.834 176.870 -0.137 0.000 0.955 49 L CA -0.613 54.131 54.840 -0.160 0.000 0.850 49 L CB 2.565 44.497 42.059 -0.212 0.000 1.398 49 L HN -0.300 nan 8.230 nan 0.000 0.412 50 I N 4.249 124.745 120.570 -0.124 0.000 2.418 50 I HA 0.336 4.514 4.170 0.013 0.000 0.287 50 I C -1.118 174.940 176.117 -0.099 0.000 1.008 50 I CA -0.644 60.602 61.300 -0.090 0.000 1.104 50 I CB 1.943 39.906 38.000 -0.062 0.000 1.264 50 I HN 0.348 nan 8.210 nan 0.000 0.438 51 L N 7.777 128.942 121.223 -0.097 0.000 2.264 51 L HA 0.488 4.836 4.340 0.013 0.000 0.287 51 L C -0.493 176.348 176.870 -0.047 0.000 1.039 51 L CA -0.264 54.502 54.840 -0.122 0.000 0.829 51 L CB 0.983 42.926 42.059 -0.194 0.000 1.211 51 L HN 0.596 nan 8.230 nan 0.000 0.427 52 M N 4.646 124.233 119.600 -0.022 0.000 2.101 52 M HA 0.330 4.817 4.480 0.013 0.000 0.340 52 M C -0.592 175.743 176.300 0.057 0.000 1.057 52 M CA -0.155 55.161 55.300 0.026 0.000 0.984 52 M CB 0.715 33.330 32.600 0.024 0.000 1.560 52 M HN 0.524 nan 8.290 nan 0.000 0.435 53 D N 4.475 124.929 120.400 0.090 0.000 2.383 53 D HA 0.034 4.682 4.640 0.013 0.000 0.252 53 D C 0.839 177.187 176.300 0.081 0.000 1.166 53 D CA 0.014 54.082 54.000 0.113 0.000 0.879 53 D CB 0.827 41.710 40.800 0.137 0.000 1.164 53 D HN 0.622 nan 8.370 nan 0.000 0.462 54 I N 2.904 123.518 120.570 0.074 0.000 2.500 54 I HA -0.177 4.001 4.170 0.013 0.000 0.252 54 I C 1.241 177.385 176.117 0.045 0.000 1.142 54 I CA 0.988 62.318 61.300 0.051 0.000 1.451 54 I CB -0.682 37.341 38.000 0.039 0.000 1.093 54 I HN 0.422 nan 8.210 nan 0.000 0.430 55 Q N 1.215 121.047 119.800 0.052 0.000 2.894 55 Q HA 0.311 4.659 4.340 0.013 0.000 0.358 55 Q C -0.240 175.787 176.000 0.045 0.000 1.155 55 Q CA 0.014 55.842 55.803 0.043 0.000 0.960 55 Q CB -0.290 28.472 28.738 0.040 0.000 1.428 55 Q HN 0.361 nan 8.270 nan 0.000 0.437 56 L N 1.580 122.832 121.223 0.048 0.000 2.452 56 L HA 0.138 4.485 4.340 0.013 0.000 0.267 56 L C -0.897 175.996 176.870 0.038 0.000 1.188 56 L CA -1.277 53.592 54.840 0.048 0.000 0.821 56 L CB 0.429 42.521 42.059 0.055 0.000 1.102 56 L HN 0.242 nan 8.230 nan 0.000 0.470 57 P HA -0.151 nan 4.420 nan 0.000 0.221 57 P C 0.652 177.969 177.300 0.029 0.000 1.150 57 P CA 1.124 64.241 63.100 0.028 0.000 0.800 57 P CB 0.220 31.934 31.700 0.024 0.000 0.787 58 E N -0.057 120.165 120.200 0.035 0.000 2.431 58 E HA 0.130 4.487 4.350 0.013 0.000 0.200 58 E C 0.734 177.363 176.600 0.048 0.000 0.995 58 E CA -0.065 56.358 56.400 0.039 0.000 0.915 58 E CB 0.216 29.941 29.700 0.041 0.000 0.930 58 E HN 0.302 nan 8.360 nan 0.000 0.496 59 I N 0.121 120.722 120.570 0.051 0.000 2.984 59 I HA 0.187 4.364 4.170 0.013 0.000 0.303 59 I C -1.382 174.762 176.117 0.046 0.000 1.381 59 I CA -0.742 60.593 61.300 0.057 0.000 0.988 59 I CB 2.262 40.321 38.000 0.098 0.000 1.307 59 I HN -0.045 nan 8.210 nan 0.000 0.460 60 S N 3.123 118.840 115.700 0.028 0.000 2.505 60 S HA 0.308 4.786 4.470 0.013 0.000 0.276 60 S C 1.155 175.771 174.600 0.028 0.000 1.274 60 S CA 0.369 58.578 58.200 0.016 0.000 1.053 60 S CB 1.174 64.368 63.200 -0.010 0.000 0.919 60 S HN 0.865 nan 8.310 nan 0.000 0.490 61 G N 4.431 113.252 108.800 0.035 0.000 2.448 61 G HA2 -0.103 3.865 3.960 0.013 0.000 0.219 61 G HA3 -0.103 3.865 3.960 0.013 0.000 0.219 61 G C 1.178 176.096 174.900 0.029 0.000 1.127 61 G CA 0.559 45.686 45.100 0.045 0.000 0.766 61 G HN 0.734 nan 8.290 nan 0.000 0.552 62 L N -0.104 121.123 121.223 0.006 0.000 2.141 62 L HA -0.002 4.345 4.340 0.013 0.000 0.209 62 L C 2.790 179.635 176.870 -0.041 0.000 1.094 62 L CA 0.925 55.757 54.840 -0.015 0.000 0.763 62 L CB -0.331 41.712 42.059 -0.026 0.000 0.908 62 L HN 0.290 nan 8.230 nan 0.000 0.437 63 E N -0.201 119.962 120.200 -0.061 0.000 2.107 63 E HA -0.141 4.216 4.350 0.013 0.000 0.191 63 E C 2.292 178.827 176.600 -0.107 0.000 0.982 63 E CA 0.981 57.287 56.400 -0.157 0.000 0.809 63 E CB 0.043 29.623 29.700 -0.200 0.000 0.756 63 E HN 0.298 nan 8.360 nan 0.000 0.459 64 V N 1.286 121.239 119.914 0.064 0.000 2.427 64 V HA -0.213 3.914 4.120 0.013 0.000 0.248 64 V C 2.280 178.477 176.094 0.171 0.000 1.051 64 V CA 1.974 64.413 62.300 0.232 0.000 1.048 64 V CB -0.677 31.259 31.823 0.188 0.000 0.666 64 V HN 0.293 nan 8.190 nan 0.000 0.456 65 T N -0.600 113.999 114.554 0.074 0.000 2.833 65 T HA -0.183 4.175 4.350 0.013 0.000 0.269 65 T C 1.949 176.676 174.700 0.045 0.000 1.054 65 T CA 1.236 63.366 62.100 0.051 0.000 1.135 65 T CB -0.175 68.704 68.868 0.019 0.000 0.869 65 T HN 0.443 nan 8.240 nan 0.000 0.466 66 K N -0.156 120.241 120.400 -0.004 0.000 2.057 66 K HA -0.088 4.240 4.320 0.013 0.000 0.207 66 K C 2.165 178.790 176.600 0.041 0.000 1.049 66 K CA 1.013 57.275 56.287 -0.042 0.000 0.931 66 K CB -0.111 32.290 32.500 -0.165 0.000 0.714 66 K HN 0.376 nan 8.250 nan 0.000 0.440 67 W N 1.546 122.845 121.300 -0.001 0.000 2.363 67 W HA -0.104 4.563 4.660 0.012 0.000 0.296 67 W C 1.853 178.372 176.519 -0.000 0.000 1.212 67 W CA 0.862 58.208 57.345 0.000 0.000 1.260 67 W CB -0.664 28.796 29.460 0.001 0.000 1.131 67 W HN 0.067 nan 8.180 nan 0.000 0.530 68 L N 0.330 121.690 121.223 0.229 0.000 2.046 68 L HA -0.241 4.106 4.340 0.013 0.000 0.208 68 L C 2.413 179.336 176.870 0.089 0.000 1.077 68 L CA 1.233 56.145 54.840 0.119 0.000 0.747 68 L CB -0.789 41.312 42.059 0.070 0.000 0.896 68 L HN -0.249 nan 8.230 nan 0.000 0.432 69 K N 0.185 120.632 120.400 0.078 0.000 2.365 69 K HA -0.095 4.233 4.320 0.013 0.000 0.199 69 K C 1.653 178.293 176.600 0.067 0.000 1.045 69 K CA 0.875 57.196 56.287 0.056 0.000 0.962 69 K CB -0.107 32.413 32.500 0.033 0.000 0.759 69 K HN 0.436 nan 8.250 nan 0.000 0.469 70 E N 0.606 120.864 120.200 0.097 0.000 2.478 70 E HA -0.039 4.319 4.350 0.013 0.000 0.194 70 E C 0.011 176.668 176.600 0.095 0.000 1.045 70 E CA -0.012 56.447 56.400 0.100 0.000 0.868 70 E CB 0.326 30.113 29.700 0.144 0.000 0.885 70 E HN 0.151 nan 8.360 nan 0.000 0.505 71 D N 0.823 121.279 120.400 0.093 0.000 2.280 71 D HA -0.031 4.616 4.640 0.013 0.000 0.236 71 D C 0.221 176.562 176.300 0.070 0.000 1.082 71 D CA -0.215 53.828 54.000 0.072 0.000 0.834 71 D CB 1.363 42.200 40.800 0.063 0.000 1.100 71 D HN 0.020 nan 8.370 nan 0.000 0.486 72 D N 2.356 122.790 120.400 0.057 0.000 2.221 72 D HA -0.209 4.438 4.640 0.013 0.000 0.204 72 D C 0.713 177.056 176.300 0.071 0.000 0.982 72 D CA 1.121 55.153 54.000 0.053 0.000 0.857 72 D CB 0.280 41.099 40.800 0.031 0.000 0.934 72 D HN 0.264 nan 8.370 nan 0.000 0.475 73 D N -0.487 119.959 120.400 0.078 0.000 2.305 73 D HA 0.077 4.724 4.640 0.013 0.000 0.206 73 D C 1.863 178.288 176.300 0.209 0.000 0.974 73 D CA 0.404 54.469 54.000 0.108 0.000 0.871 73 D CB 0.467 41.308 40.800 0.068 0.000 0.947 73 D HN 0.365 nan 8.370 nan 0.000 0.516 74 L N 0.159 121.466 121.223 0.139 0.000 2.609 74 L HA 0.261 4.609 4.340 0.013 0.000 0.230 74 L C 2.359 179.247 176.870 0.031 0.000 1.087 74 L CA 0.078 54.958 54.840 0.067 0.000 0.874 74 L CB 0.019 42.096 42.059 0.030 0.000 1.114 74 L HN -0.149 nan 8.230 nan 0.000 0.488 75 A N 0.945 123.828 122.820 0.106 0.000 1.986 75 A HA -0.253 4.075 4.320 0.013 0.000 0.220 75 A C 2.172 179.795 177.584 0.066 0.000 1.171 75 A CA 1.995 54.078 52.037 0.077 0.000 0.640 75 A CB -0.836 18.216 19.000 0.087 0.000 0.811 75 A HN 0.649 nan 8.150 nan 0.000 0.451 76 H N -0.896 118.176 119.070 0.003 0.000 2.529 76 H HA 0.184 4.748 4.556 0.013 0.000 0.277 76 H C 0.500 175.822 175.328 -0.010 0.000 0.999 76 H CA 0.143 56.189 56.048 -0.004 0.000 1.256 76 H CB -0.775 28.985 29.762 -0.004 0.000 1.402 76 H HN 0.427 nan 8.280 nan 0.000 0.566 77 I N 5.470 125.667 120.570 -0.621 0.000 2.505 77 I HA 0.057 4.235 4.170 0.013 0.000 0.287 77 I C -1.928 174.067 176.117 -0.203 0.000 1.104 77 I CA -1.687 59.342 61.300 -0.452 0.000 1.387 77 I CB 0.718 38.491 38.000 -0.378 0.000 1.404 77 I HN 0.028 nan 8.210 nan 0.000 0.528 78 P HA 0.063 nan 4.420 nan 0.000 0.268 78 P C -0.674 176.561 177.300 -0.107 0.000 1.204 78 P CA -0.001 63.035 63.100 -0.107 0.000 0.768 78 P CB 1.098 32.736 31.700 -0.103 0.000 0.842 79 V N 4.645 124.512 119.914 -0.078 0.000 2.417 79 V HA 0.224 4.352 4.120 0.013 0.000 0.291 79 V C 0.366 176.423 176.094 -0.061 0.000 1.024 79 V CA -0.708 61.552 62.300 -0.066 0.000 0.861 79 V CB 2.029 33.830 31.823 -0.036 0.000 0.985 79 V HN 0.272 nan 8.190 nan 0.000 0.436 80 V N 4.423 124.287 119.914 -0.083 0.000 2.370 80 V HA 0.693 4.821 4.120 0.013 0.000 0.283 80 V C 0.564 176.638 176.094 -0.033 0.000 1.023 80 V CA -0.525 61.727 62.300 -0.079 0.000 0.857 80 V CB 1.568 33.290 31.823 -0.169 0.000 0.985 80 V HN 0.982 nan 8.190 nan 0.000 0.443 81 A N 4.974 127.815 122.820 0.035 0.000 2.327 81 A HA 0.720 5.047 4.320 0.013 0.000 0.283 81 A C -0.376 177.277 177.584 0.115 0.000 1.127 81 A CA -0.357 51.724 52.037 0.072 0.000 0.810 81 A CB 0.881 19.936 19.000 0.093 0.000 1.066 81 A HN 0.687 nan 8.150 nan 0.000 0.492 82 V N 2.987 122.970 119.914 0.114 0.000 2.334 82 V HA 0.522 4.650 4.120 0.013 0.000 0.281 82 V C 0.377 176.571 176.094 0.167 0.000 1.016 82 V CA -0.009 62.392 62.300 0.170 0.000 0.832 82 V CB 1.055 32.996 31.823 0.197 0.000 0.999 82 V HN 1.096 nan 8.190 nan 0.000 0.439 83 T N 2.383 117.050 114.554 0.188 0.000 2.885 83 T HA 0.895 5.252 4.350 0.013 0.000 0.285 83 T C -0.046 174.728 174.700 0.123 0.000 1.019 83 T CA -0.299 61.877 62.100 0.127 0.000 1.010 83 T CB 2.181 71.095 68.868 0.077 0.000 1.022 83 T HN 0.815 nan 8.240 nan 0.000 0.466 92 E N 0.587 120.722 120.200 -0.108 0.000 2.007 92 E HA -0.055 4.302 4.350 0.013 0.000 0.194 92 E C 2.578 179.146 176.600 -0.053 0.000 0.999 92 E CA 3.770 60.136 56.400 -0.057 0.000 0.811 92 E CB -1.335 28.334 29.700 -0.051 0.000 0.762 92 E HN 1.107 nan 8.360 nan 0.000 0.450 93 R N 0.011 120.469 120.500 -0.069 0.000 2.083 93 R HA 0.016 4.364 4.340 0.013 0.000 0.237 93 R C 2.542 178.814 176.300 -0.046 0.000 1.137 93 R CA 1.788 57.855 56.100 -0.055 0.000 0.951 93 R CB -1.223 29.041 30.300 -0.060 0.000 0.851 93 R HN 0.467 nan 8.270 nan 0.000 0.434 94 I N 0.879 121.413 120.570 -0.060 0.000 2.163 94 I HA -0.199 3.978 4.170 0.013 0.000 0.243 94 I C 3.250 179.367 176.117 -0.000 0.000 1.085 94 I CA 2.254 63.538 61.300 -0.026 0.000 1.347 94 I CB -0.684 37.302 38.000 -0.024 0.000 1.044 94 I HN 0.543 nan 8.210 nan 0.000 0.408 95 R N 0.631 121.134 120.500 0.005 0.000 2.081 95 R HA -0.107 4.240 4.340 0.013 0.000 0.235 95 R C 2.261 178.563 176.300 0.003 0.000 1.131 95 R CA 1.975 58.086 56.100 0.018 0.000 0.960 95 R CB -2.135 28.181 30.300 0.026 0.000 0.856 95 R HN 0.537 nan 8.270 nan 0.000 0.436 96 E N 0.268 120.462 120.200 -0.009 0.000 2.153 96 E HA 0.024 4.382 4.350 0.013 0.000 0.194 96 E C 2.481 179.072 176.600 -0.015 0.000 0.988 96 E CA 1.035 57.428 56.400 -0.013 0.000 0.811 96 E CB -1.149 28.539 29.700 -0.019 0.000 0.746 96 E HN 0.740 nan 8.360 nan 0.000 0.466 97 G N -1.140 107.650 108.800 -0.017 0.000 2.598 97 G HA2 0.289 4.257 3.960 0.013 0.000 0.215 97 G HA3 0.289 4.257 3.960 0.013 0.000 0.215 97 G C 1.427 176.319 174.900 -0.012 0.000 1.131 97 G CA 0.793 45.881 45.100 -0.020 0.000 0.785 97 G HN 1.577 nan 8.290 nan 0.000 0.539 98 G N -2.117 106.680 108.800 -0.005 0.000 2.168 98 G HA2 -0.230 3.738 3.960 0.013 0.000 0.197 98 G HA3 -0.230 3.738 3.960 0.013 0.000 0.197 98 G C 0.234 175.134 174.900 0.000 0.000 0.997 98 G CA -0.126 44.973 45.100 -0.002 0.000 0.658 98 G HN 0.502 nan 8.290 nan 0.000 0.513 99 C N 1.649 120.952 119.300 0.006 0.000 2.527 99 C HA 0.515 4.982 4.460 0.013 0.000 0.396 99 C C 1.788 176.786 174.990 0.013 0.000 1.289 99 C CA -0.484 58.539 59.018 0.010 0.000 2.047 99 C CB 1.222 28.978 27.740 0.028 0.000 2.568 99 C HN 0.474 nan 8.230 nan 0.000 0.573 100 E N 0.999 121.195 120.200 -0.006 0.000 2.152 100 E HA 0.074 4.431 4.350 0.013 0.000 0.192 100 E C 0.788 177.389 176.600 0.000 0.000 0.983 100 E CA 0.898 57.290 56.400 -0.013 0.000 0.818 100 E CB 0.062 29.737 29.700 -0.043 0.000 0.758 100 E HN 0.810 nan 8.360 nan 0.000 0.467 101 A N -0.094 122.732 122.820 0.011 0.000 2.536 101 A HA 0.572 4.900 4.320 0.013 0.000 0.293 101 A C -1.815 175.836 177.584 0.111 0.000 1.119 101 A CA -0.787 51.269 52.037 0.032 0.000 0.654 101 A CB 0.860 19.817 19.000 -0.072 0.000 1.291 101 A HN 0.154 nan 8.150 nan 0.000 0.439 102 Y N -1.211 119.104 120.300 0.025 0.000 2.534 102 Y HA 0.849 5.410 4.550 0.017 0.000 0.345 102 Y C -1.514 174.458 175.900 0.120 0.000 1.031 102 Y CA -1.376 56.753 58.100 0.049 0.000 1.022 102 Y CB 1.248 39.736 38.460 0.046 0.000 1.292 102 Y HN 0.570 nan 8.280 nan 0.000 0.459 103 I N 4.292 124.961 120.570 0.165 0.000 2.447 103 I HA 0.397 4.575 4.170 0.013 0.000 0.287 103 I C -0.569 175.724 176.117 0.292 0.000 1.023 103 I CA -0.857 60.543 61.300 0.167 0.000 1.083 103 I CB 2.239 40.371 38.000 0.219 0.000 1.245 103 I HN 0.830 nan 8.210 nan 0.000 0.434 104 S N 4.012 119.874 115.700 0.270 0.000 2.616 104 S HA 0.803 5.281 4.470 0.013 0.000 0.277 104 S C -0.165 174.545 174.600 0.183 0.000 1.234 104 S CA -0.763 57.593 58.200 0.259 0.000 1.028 104 S CB 1.704 65.067 63.200 0.273 0.000 0.988 104 S HN 0.615 nan 8.310 nan 0.000 0.522 105 K N 1.681 122.172 120.400 0.150 0.000 2.164 105 K HA 0.710 5.037 4.320 0.013 0.000 0.258 105 K C -2.542 174.099 176.600 0.069 0.000 0.951 105 K CA -2.186 54.165 56.287 0.107 0.000 0.844 105 K CB -0.570 31.988 32.500 0.097 0.000 1.099 105 K HN 0.805 nan 8.250 nan 0.000 0.435 106 P HA 0.107 nan 4.420 nan 0.000 0.267 106 P C 0.060 177.394 177.300 0.056 0.000 1.209 106 P CA -0.410 62.711 63.100 0.034 0.000 0.763 106 P CB 0.176 31.886 31.700 0.016 0.000 0.816 107 I N 0.337 120.949 120.570 0.070 0.000 2.720 107 I HA 0.235 4.413 4.170 0.013 0.000 0.287 107 I C -0.125 176.044 176.117 0.088 0.000 1.090 107 I CA -0.316 61.053 61.300 0.114 0.000 1.384 107 I CB 0.720 38.815 38.000 0.157 0.000 1.420 107 I HN 0.314 nan 8.210 nan 0.000 0.575 108 S N 4.357 120.139 115.700 0.136 0.000 2.438 108 S HA 0.370 4.847 4.470 0.013 0.000 0.293 108 S C 1.031 175.739 174.600 0.181 0.000 1.141 108 S CA -0.747 57.529 58.200 0.127 0.000 1.080 108 S CB 0.927 64.203 63.200 0.126 0.000 0.978 108 S HN 0.533 nan 8.310 nan 0.000 0.479 109 V N 5.968 125.954 119.914 0.119 0.000 2.287 109 V HA -0.153 3.974 4.120 0.013 0.000 0.248 109 V C 2.351 178.567 176.094 0.204 0.000 1.053 109 V CA 2.194 64.576 62.300 0.137 0.000 1.027 109 V CB -0.733 31.136 31.823 0.077 0.000 0.646 109 V HN 0.833 nan 8.190 nan 0.000 0.447 110 V N -0.206 119.799 119.914 0.151 0.000 2.358 110 V HA -0.292 3.836 4.120 0.013 0.000 0.246 110 V C 2.408 178.582 176.094 0.135 0.000 1.047 110 V CA 2.471 64.847 62.300 0.127 0.000 1.035 110 V CB -0.925 30.953 31.823 0.091 0.000 0.658 110 V HN 0.742 nan 8.190 nan 0.000 0.452 111 H N -0.290 118.828 119.070 0.079 0.000 2.353 111 H HA -0.226 4.334 4.556 0.006 0.000 0.300 111 H C 1.972 177.338 175.328 0.063 0.000 1.090 111 H CA 2.260 58.334 56.048 0.044 0.000 1.327 111 H CB -0.333 29.443 29.762 0.025 0.000 1.383 111 H HN 0.399 nan 8.280 nan 0.000 0.508 112 F N 0.539 120.457 119.950 -0.053 0.000 2.075 112 F HA -0.162 4.369 4.527 0.007 0.000 0.297 112 F C 2.010 177.731 175.800 -0.131 0.000 1.113 112 F CA 1.644 59.582 58.000 -0.104 0.000 1.218 112 F CB -0.454 38.567 39.000 0.035 0.000 0.984 112 F HN 0.173 nan 8.300 nan 0.000 0.472 113 L N 0.169 121.445 121.223 0.090 0.000 2.093 113 L HA -0.194 4.154 4.340 0.013 0.000 0.208 113 L C 2.546 179.338 176.870 -0.131 0.000 1.085 113 L CA 1.838 56.657 54.840 -0.034 0.000 0.755 113 L CB -0.888 41.252 42.059 0.135 0.000 0.904 113 L HN 0.303 nan 8.230 nan 0.000 0.435 114 E N -0.108 120.025 120.200 -0.112 0.000 2.077 114 E HA -0.212 4.146 4.350 0.013 0.000 0.193 114 E C 1.979 178.455 176.600 -0.206 0.000 0.989 114 E CA 1.875 58.202 56.400 -0.123 0.000 0.800 114 E CB 0.101 29.746 29.700 -0.092 0.000 0.746 114 E HN 0.387 nan 8.360 nan 0.000 0.452 115 T N 1.195 115.545 114.554 -0.340 0.000 2.708 115 T HA -0.134 4.224 4.350 0.013 0.000 0.266 115 T C 1.903 176.405 174.700 -0.331 0.000 1.037 115 T CA 1.438 63.315 62.100 -0.372 0.000 1.146 115 T CB -0.169 68.384 68.868 -0.525 0.000 0.865 115 T HN 0.198 nan 8.240 nan 0.000 0.435 116 I N 0.530 120.846 120.570 -0.424 0.000 2.315 116 I HA -0.126 4.051 4.170 0.013 0.000 0.248 116 I C 2.486 178.437 176.117 -0.277 0.000 1.117 116 I CA 1.224 62.273 61.300 -0.419 0.000 1.404 116 I CB -0.273 37.359 38.000 -0.614 0.000 1.071 116 I HN 0.194 nan 8.210 nan 0.000 0.419 117 K N 0.477 120.770 120.400 -0.178 0.000 2.097 117 K HA -0.172 4.156 4.320 0.013 0.000 0.205 117 K C 2.259 178.822 176.600 -0.062 0.000 1.050 117 K CA 0.960 57.216 56.287 -0.052 0.000 0.938 117 K CB -0.212 32.294 32.500 0.010 0.000 0.718 117 K HN 0.208 nan 8.250 nan 0.000 0.442 118 R N 1.290 121.733 120.500 -0.095 0.000 2.105 118 R HA -0.117 4.230 4.340 0.013 0.000 0.239 118 R C 2.022 178.276 176.300 -0.077 0.000 1.135 118 R CA 1.246 57.300 56.100 -0.077 0.000 0.967 118 R CB -0.134 30.111 30.300 -0.092 0.000 0.861 118 R HN 0.163 nan 8.270 nan 0.000 0.442 119 L N 0.125 121.281 121.223 -0.111 0.000 2.209 119 L HA -0.055 4.293 4.340 0.013 0.000 0.207 119 L C 2.235 179.052 176.870 -0.090 0.000 1.094 119 L CA 0.597 55.375 54.840 -0.103 0.000 0.790 119 L CB -0.086 41.891 42.059 -0.136 0.000 0.932 119 L HN 0.218 nan 8.230 nan 0.000 0.447 120 L N -0.794 120.365 121.223 -0.105 0.000 2.202 120 L HA -0.015 4.332 4.340 0.013 0.000 0.205 120 L C 0.657 177.529 176.870 0.003 0.000 1.083 120 L CA 0.641 55.436 54.840 -0.075 0.000 0.790 120 L CB 0.110 42.075 42.059 -0.156 0.000 0.942 120 L HN 0.154 nan 8.230 nan 0.000 0.452 121 E N 1.142 121.351 120.200 0.016 0.000 2.282 121 E HA 0.273 4.631 4.350 0.013 0.000 0.247 121 E C -0.553 176.053 176.600 0.010 0.000 1.113 121 E CA -0.104 56.316 56.400 0.034 0.000 1.095 121 E CB 0.482 30.215 29.700 0.054 0.000 1.328 121 E HN 0.210 nan 8.360 nan 0.000 0.463 122 R N 1.268 121.772 120.500 0.006 0.000 2.795 122 R HA 0.195 4.543 4.340 0.013 0.000 0.275 122 R C -0.425 175.878 176.300 0.005 0.000 0.981 122 R CA -0.992 55.108 56.100 0.001 0.000 0.917 122 R CB 1.812 32.108 30.300 -0.006 0.000 1.202 122 R HN 0.346 nan 8.270 nan 0.000 0.469 123 Q N 2.631 122.433 119.800 0.003 0.000 2.304 123 Q HA 0.136 4.483 4.340 0.013 0.000 0.301 123 Q C -1.696 174.307 176.000 0.005 0.000 1.063 123 Q CA -0.901 54.904 55.803 0.004 0.000 0.947 123 Q CB -0.113 28.626 28.738 0.002 0.000 1.201 123 Q HN 0.301 nan 8.270 nan 0.000 0.389 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.105 63.100 0.008 0.000 0.800 124 P CB 0.000 31.705 31.700 0.008 0.000 0.726