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 1mb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKVLIVEDN ELNMKLFHDL LEAQGYETLQ TREGLSALSI ARENKPDLIL DATA SEQUENCE MDIQLPEISG LEVTKWLKED DDLAHIPVVA VTXXXXXXDE 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 0.000 174.749 174.700 0.081 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.883 68.868 0.024 0.000 0.612 3 K N 1.622 122.114 120.400 0.153 0.000 2.237 3 K HA 0.697 5.026 4.320 0.015 0.000 0.270 3 K C 0.261 176.986 176.600 0.210 0.000 1.015 3 K CA -0.765 55.645 56.287 0.205 0.000 0.949 3 K CB 0.525 33.214 32.500 0.314 0.000 0.976 3 K HN 0.650 nan 8.250 nan 0.000 0.472 4 K N 1.376 121.837 120.400 0.102 0.000 2.292 4 K HA 0.443 4.772 4.320 0.015 0.000 0.257 4 K C -0.853 175.745 176.600 -0.004 0.000 0.940 4 K CA -0.784 55.544 56.287 0.067 0.000 0.811 4 K CB 1.607 34.139 32.500 0.053 0.000 1.120 4 K HN 0.383 nan 8.250 nan 0.000 0.428 5 V N 2.820 122.723 119.914 -0.018 0.000 2.448 5 V HA 0.442 4.571 4.120 0.015 0.000 0.295 5 V C -0.614 175.471 176.094 -0.016 0.000 1.025 5 V CA -0.949 61.307 62.300 -0.073 0.000 0.859 5 V CB 1.299 33.035 31.823 -0.145 0.000 0.988 5 V HN 0.820 nan 8.190 nan 0.000 0.431 6 L N 7.406 128.613 121.223 -0.027 0.000 2.260 6 L HA 0.574 4.923 4.340 0.015 0.000 0.289 6 L C -0.379 176.493 176.870 0.003 0.000 1.057 6 L CA 0.380 55.219 54.840 -0.001 0.000 0.811 6 L CB 0.506 42.560 42.059 -0.009 0.000 1.184 6 L HN 0.523 nan 8.230 nan 0.000 0.429 7 I N 6.049 126.645 120.570 0.044 0.000 2.315 7 I HA 0.318 4.497 4.170 0.015 0.000 0.291 7 I C -0.582 175.584 176.117 0.081 0.000 1.006 7 I CA -0.723 60.622 61.300 0.075 0.000 1.265 7 I CB 1.479 39.574 38.000 0.159 0.000 1.387 7 I HN 0.266 nan 8.210 nan 0.000 0.475 8 V N 5.538 125.497 119.914 0.076 0.000 2.293 8 V HA 0.447 4.576 4.120 0.015 0.000 0.275 8 V C -0.398 175.759 176.094 0.105 0.000 1.021 8 V CA -0.367 61.977 62.300 0.073 0.000 0.815 8 V CB 0.901 32.755 31.823 0.051 0.000 1.025 8 V HN 0.751 nan 8.190 nan 0.000 0.448 9 E N 2.861 123.126 120.200 0.109 0.000 2.343 9 E HA 0.245 4.604 4.350 0.015 0.000 0.286 9 E C 0.057 176.699 176.600 0.071 0.000 0.915 9 E CA -0.381 56.090 56.400 0.119 0.000 0.784 9 E CB 1.806 31.624 29.700 0.197 0.000 1.251 9 E HN 0.459 nan 8.360 nan 0.000 0.407 10 D N 3.331 123.763 120.400 0.052 0.000 2.289 10 D HA -0.096 4.553 4.640 0.015 0.000 0.207 10 D C -0.333 175.975 176.300 0.015 0.000 0.966 10 D CA 0.246 54.265 54.000 0.031 0.000 0.868 10 D CB 0.361 41.178 40.800 0.028 0.000 0.943 10 D HN 0.424 nan 8.370 nan 0.000 0.514 11 N N 1.774 120.479 118.700 0.008 0.000 2.430 11 N HA -0.072 4.677 4.740 0.015 0.000 0.265 11 N C 0.882 176.373 175.510 -0.033 0.000 1.100 11 N CA 0.036 53.075 53.050 -0.018 0.000 0.961 11 N CB 1.459 39.926 38.487 -0.033 0.000 1.075 11 N HN 0.167 nan 8.380 nan 0.000 0.478 12 E N 3.881 124.062 120.200 -0.031 0.000 2.058 12 E HA -0.184 4.175 4.350 0.015 0.000 0.194 12 E C 1.513 178.078 176.600 -0.058 0.000 0.997 12 E CA 1.141 57.520 56.400 -0.035 0.000 0.801 12 E CB 0.172 29.855 29.700 -0.028 0.000 0.746 12 E HN 0.687 nan 8.360 nan 0.000 0.450 13 L N 0.882 122.060 121.223 -0.075 0.000 2.046 13 L HA -0.208 4.141 4.340 0.015 0.000 0.208 13 L C 2.333 179.094 176.870 -0.183 0.000 1.077 13 L CA 1.012 55.789 54.840 -0.104 0.000 0.747 13 L CB -0.522 41.480 42.059 -0.096 0.000 0.896 13 L HN 0.176 nan 8.230 nan 0.000 0.432 14 N N -0.185 118.376 118.700 -0.231 0.000 2.142 14 N HA -0.198 4.551 4.740 0.015 0.000 0.186 14 N C 1.797 177.025 175.510 -0.470 0.000 1.023 14 N CA 1.290 54.058 53.050 -0.471 0.000 0.852 14 N CB -0.280 37.964 38.487 -0.405 0.000 0.998 14 N HN 0.209 nan 8.380 nan 0.000 0.424 15 M N 1.634 121.141 119.600 -0.155 0.000 2.108 15 M HA -0.101 4.388 4.480 0.015 0.000 0.261 15 M C 1.624 177.948 176.300 0.039 0.000 1.066 15 M CA 1.645 56.954 55.300 0.016 0.000 1.107 15 M CB -0.110 32.510 32.600 0.034 0.000 1.356 15 M HN -0.074 nan 8.290 nan 0.000 0.406 16 K N -0.576 119.812 120.400 -0.020 0.000 2.057 16 K HA -0.142 4.187 4.320 0.015 0.000 0.206 16 K C 1.907 178.522 176.600 0.026 0.000 1.050 16 K CA 1.485 57.793 56.287 0.035 0.000 0.935 16 K CB -0.568 31.931 32.500 -0.001 0.000 0.715 16 K HN 0.321 nan 8.250 nan 0.000 0.439 17 L N 0.730 121.881 121.223 -0.121 0.000 2.017 17 L HA -0.117 4.232 4.340 0.015 0.000 0.208 17 L C 1.838 178.675 176.870 -0.055 0.000 1.073 17 L CA 1.649 56.392 54.840 -0.161 0.000 0.745 17 L CB -0.529 41.324 42.059 -0.343 0.000 0.894 17 L HN 0.127 nan 8.230 nan 0.000 0.432 18 F N -1.164 118.738 119.950 -0.079 0.000 2.134 18 F HA -0.286 4.248 4.527 0.012 0.000 0.299 18 F C 2.649 178.504 175.800 0.092 0.000 1.097 18 F CA 1.119 59.097 58.000 -0.037 0.000 1.264 18 F CB -0.431 38.604 39.000 0.058 0.000 1.001 18 F HN 0.361 nan 8.300 nan 0.000 0.479 19 H N 0.450 119.657 119.070 0.228 0.000 2.321 19 H HA -0.170 4.396 4.556 0.016 0.000 0.300 19 H C 1.748 177.156 175.328 0.132 0.000 1.087 19 H CA 2.232 58.375 56.048 0.159 0.000 1.319 19 H CB -0.513 29.311 29.762 0.103 0.000 1.379 19 H HN 0.019 nan 8.280 nan 0.000 0.501 20 D N 0.249 120.618 120.400 -0.052 0.000 2.104 20 D HA -0.147 4.502 4.640 0.015 0.000 0.194 20 D C 2.489 178.760 176.300 -0.049 0.000 0.994 20 D CA 1.321 55.261 54.000 -0.099 0.000 0.830 20 D CB -0.348 40.458 40.800 0.010 0.000 0.959 20 D HN 0.404 nan 8.370 nan 0.000 0.452 21 L N 0.067 121.315 121.223 0.041 0.000 2.046 21 L HA -0.139 4.210 4.340 0.015 0.000 0.208 21 L C 2.548 179.519 176.870 0.168 0.000 1.077 21 L CA 0.719 55.630 54.840 0.117 0.000 0.747 21 L CB -0.350 41.810 42.059 0.169 0.000 0.896 21 L HN 0.051 nan 8.230 nan 0.000 0.432 22 L N -0.545 120.789 121.223 0.185 0.000 2.056 22 L HA -0.194 4.155 4.340 0.015 0.000 0.207 22 L C 2.603 179.568 176.870 0.158 0.000 1.078 22 L CA 1.191 56.156 54.840 0.208 0.000 0.749 22 L CB -0.470 41.686 42.059 0.162 0.000 0.901 22 L HN 0.316 nan 8.230 nan 0.000 0.433 23 E N 0.605 120.783 120.200 -0.037 0.000 2.153 23 E HA -0.225 4.134 4.350 0.015 0.000 0.194 23 E C 2.153 178.738 176.600 -0.025 0.000 0.988 23 E CA 1.033 57.387 56.400 -0.076 0.000 0.811 23 E CB 0.039 29.567 29.700 -0.286 0.000 0.746 23 E HN 0.455 nan 8.360 nan 0.000 0.466 24 A N 0.503 123.317 122.820 -0.010 0.000 2.121 24 A HA -0.125 4.204 4.320 0.015 0.000 0.218 24 A C 1.889 179.478 177.584 0.008 0.000 1.154 24 A CA 0.851 52.889 52.037 0.003 0.000 0.679 24 A CB -0.086 18.925 19.000 0.018 0.000 0.795 24 A HN 0.212 nan 8.150 nan 0.000 0.458 25 Q N -1.561 118.262 119.800 0.038 0.000 2.360 25 Q HA 0.181 4.530 4.340 0.015 0.000 0.202 25 Q C 1.138 177.004 176.000 -0.223 0.000 0.915 25 Q CA 0.763 56.557 55.803 -0.015 0.000 0.943 25 Q CB 0.372 29.209 28.738 0.164 0.000 1.064 25 Q HN 0.955 nan 8.270 nan 0.000 0.511 26 G N 0.241 108.946 108.800 -0.158 0.000 2.141 26 G HA2 -0.264 3.705 3.960 0.015 0.000 0.231 26 G HA3 -0.264 3.705 3.960 0.015 0.000 0.231 26 G C -0.289 174.465 174.900 -0.243 0.000 0.984 26 G CA -0.251 44.722 45.100 -0.212 0.000 0.660 26 G HN 0.300 nan 8.290 nan 0.000 0.525 27 Y N 0.839 121.136 120.300 -0.006 0.000 2.335 27 Y HA 0.589 5.147 4.550 0.012 0.000 0.323 27 Y C 1.012 176.920 175.900 0.014 0.000 1.224 27 Y CA -0.645 57.456 58.100 0.000 0.000 1.241 27 Y CB 0.846 39.303 38.460 -0.004 0.000 1.235 27 Y HN 0.153 nan 8.280 nan 0.000 0.492 28 E N 0.715 121.043 120.200 0.213 0.000 2.248 28 E HA 0.380 4.739 4.350 0.015 0.000 0.272 28 E C -0.751 175.943 176.600 0.155 0.000 1.008 28 E CA -0.696 55.794 56.400 0.151 0.000 0.856 28 E CB 1.597 31.362 29.700 0.110 0.000 1.120 28 E HN 0.639 nan 8.360 nan 0.000 0.397 29 T N -0.588 114.068 114.554 0.170 0.000 2.907 29 T HA 0.653 5.012 4.350 0.015 0.000 0.292 29 T C -0.514 174.255 174.700 0.116 0.000 1.043 29 T CA -0.870 61.327 62.100 0.163 0.000 1.003 29 T CB 0.774 69.810 68.868 0.279 0.000 1.084 29 T HN 0.247 nan 8.240 nan 0.000 0.483 30 L N 1.479 122.750 121.223 0.081 0.000 2.362 30 L HA 0.614 4.963 4.340 0.015 0.000 0.271 30 L C -0.363 176.538 176.870 0.052 0.000 1.002 30 L CA -0.915 53.955 54.840 0.051 0.000 0.818 30 L CB 2.174 44.252 42.059 0.033 0.000 1.298 30 L HN 0.724 nan 8.230 nan 0.000 0.420 31 Q N 1.257 121.078 119.800 0.035 0.000 2.347 31 Q HA 0.698 5.047 4.340 0.015 0.000 0.271 31 Q C -0.972 175.044 176.000 0.025 0.000 1.064 31 Q CA -0.604 55.221 55.803 0.037 0.000 0.800 31 Q CB 3.134 31.884 28.738 0.019 0.000 1.304 31 Q HN 0.538 nan 8.270 nan 0.000 0.438 32 T N -0.048 114.527 114.554 0.034 0.000 2.885 32 T HA 0.370 4.729 4.350 0.015 0.000 0.322 32 T C -0.542 174.180 174.700 0.036 0.000 1.387 32 T CA -0.470 61.646 62.100 0.026 0.000 1.041 32 T CB 1.264 70.144 68.868 0.020 0.000 1.287 32 T HN 0.659 nan 8.240 nan 0.000 0.491 33 R N 0.908 121.425 120.500 0.028 0.000 2.312 33 R HA 0.299 4.648 4.340 0.015 0.000 0.205 33 R C 0.053 176.374 176.300 0.034 0.000 0.904 33 R CA 0.174 56.293 56.100 0.032 0.000 1.052 33 R CB 0.561 30.875 30.300 0.022 0.000 1.014 33 R HN 0.549 nan 8.270 nan 0.000 0.503 34 E N -0.776 119.443 120.200 0.030 0.000 2.238 34 E HA 0.243 4.602 4.350 0.015 0.000 0.267 34 E C 0.294 176.917 176.600 0.039 0.000 0.887 34 E CA -0.551 55.869 56.400 0.033 0.000 0.769 34 E CB 1.878 31.592 29.700 0.024 0.000 1.187 34 E HN 0.076 nan 8.360 nan 0.000 0.416 35 G N 2.146 110.980 108.800 0.056 0.000 2.421 35 G HA2 -0.230 3.739 3.960 0.015 0.000 0.216 35 G HA3 -0.230 3.739 3.960 0.015 0.000 0.216 35 G C 1.280 176.217 174.900 0.061 0.000 1.171 35 G CA 0.614 45.759 45.100 0.076 0.000 0.775 35 G HN 0.405 nan 8.290 nan 0.000 0.543 36 L N 1.496 122.743 121.223 0.040 0.000 2.046 36 L HA -0.118 4.231 4.340 0.015 0.000 0.208 36 L C 3.331 180.174 176.870 -0.046 0.000 1.077 36 L CA 1.563 56.385 54.840 -0.031 0.000 0.747 36 L CB -0.472 41.559 42.059 -0.045 0.000 0.896 36 L HN 0.424 nan 8.230 nan 0.000 0.432 37 S N -0.005 115.684 115.700 -0.019 0.000 2.402 37 S HA -0.127 4.352 4.470 0.015 0.000 0.229 37 S C 2.168 176.759 174.600 -0.015 0.000 1.021 37 S CA 0.747 58.935 58.200 -0.020 0.000 0.974 37 S CB -0.438 62.757 63.200 -0.007 0.000 0.800 37 S HN 0.360 nan 8.310 nan 0.000 0.484 38 A N 2.232 125.052 122.820 0.000 0.000 1.940 38 A HA 0.080 4.409 4.320 0.015 0.000 0.219 38 A C 2.283 179.862 177.584 -0.008 0.000 1.176 38 A CA 1.447 53.487 52.037 0.005 0.000 0.631 38 A CB -0.862 18.151 19.000 0.023 0.000 0.814 38 A HN 0.539 nan 8.150 nan 0.000 0.446 39 L N -0.502 120.708 121.223 -0.023 0.000 2.046 39 L HA -0.166 4.183 4.340 0.015 0.000 0.208 39 L C 2.883 179.720 176.870 -0.056 0.000 1.077 39 L CA 1.506 56.318 54.840 -0.047 0.000 0.747 39 L CB -0.508 41.485 42.059 -0.109 0.000 0.896 39 L HN 0.333 nan 8.230 nan 0.000 0.432 40 S N 0.175 115.838 115.700 -0.062 0.000 2.356 40 S HA -0.133 4.346 4.470 0.015 0.000 0.223 40 S C 1.966 176.548 174.600 -0.030 0.000 1.032 40 S CA 1.308 59.477 58.200 -0.052 0.000 1.005 40 S CB -0.302 62.867 63.200 -0.051 0.000 0.867 40 S HN 0.290 nan 8.310 nan 0.000 0.449 41 I N 1.724 122.281 120.570 -0.021 0.000 2.315 41 I HA -0.183 3.996 4.170 0.015 0.000 0.248 41 I C 2.663 178.776 176.117 -0.008 0.000 1.117 41 I CA 0.979 62.273 61.300 -0.010 0.000 1.404 41 I CB -0.463 37.535 38.000 -0.004 0.000 1.071 41 I HN 0.264 nan 8.210 nan 0.000 0.419 42 A N 0.903 123.716 122.820 -0.012 0.000 1.933 42 A HA -0.178 4.151 4.320 0.015 0.000 0.218 42 A C 2.410 179.992 177.584 -0.003 0.000 1.175 42 A CA 1.360 53.390 52.037 -0.011 0.000 0.628 42 A CB -0.465 18.525 19.000 -0.017 0.000 0.814 42 A HN 0.318 nan 8.150 nan 0.000 0.444 43 R N -0.472 120.024 120.500 -0.008 0.000 2.073 43 R HA -0.072 4.277 4.340 0.015 0.000 0.229 43 R C 2.058 178.359 176.300 0.002 0.000 1.120 43 R CA 1.415 57.514 56.100 -0.002 0.000 0.967 43 R CB -0.280 30.012 30.300 -0.014 0.000 0.862 43 R HN 0.666 nan 8.270 nan 0.000 0.436 44 E N 0.271 120.469 120.200 -0.003 0.000 2.072 44 E HA -0.081 4.278 4.350 0.015 0.000 0.190 44 E C 1.396 178.000 176.600 0.007 0.000 0.982 44 E CA 0.811 57.211 56.400 0.000 0.000 0.803 44 E CB 0.068 29.766 29.700 -0.004 0.000 0.755 44 E HN 0.362 nan 8.360 nan 0.000 0.453 45 N N -0.202 118.504 118.700 0.009 0.000 2.282 45 N HA -0.022 4.727 4.740 0.015 0.000 0.185 45 N C 0.046 175.569 175.510 0.022 0.000 1.099 45 N CA 0.726 53.785 53.050 0.015 0.000 0.878 45 N CB 0.833 39.329 38.487 0.014 0.000 0.993 45 N HN 0.010 nan 8.380 nan 0.000 0.481 46 K N 1.966 122.380 120.400 0.023 0.000 3.974 46 K HA -0.135 4.194 4.320 0.015 0.000 0.280 46 K C -2.513 174.104 176.600 0.029 0.000 0.949 46 K CA 0.733 57.043 56.287 0.038 0.000 0.817 46 K CB -2.695 29.840 32.500 0.059 0.000 1.535 46 K HN 0.330 nan 8.250 nan 0.000 0.444 47 P HA 0.271 nan 4.420 nan 0.000 0.272 47 P C -0.306 176.980 177.300 -0.024 0.000 1.240 47 P CA -0.055 63.040 63.100 -0.008 0.000 0.791 47 P CB 0.718 32.404 31.700 -0.024 0.000 0.978 48 D N -0.329 120.056 120.400 -0.026 0.000 2.346 48 D HA 0.141 4.790 4.640 0.015 0.000 0.206 48 D C 0.565 176.810 176.300 -0.092 0.000 1.001 48 D CA 0.763 54.742 54.000 -0.035 0.000 0.871 48 D CB 0.604 41.401 40.800 -0.005 0.000 0.943 48 D HN 0.215 nan 8.370 nan 0.000 0.518 49 L N 0.276 121.430 121.223 -0.115 0.000 2.556 49 L HA 0.397 4.747 4.340 0.015 0.000 0.257 49 L C -1.940 174.852 176.870 -0.130 0.000 0.955 49 L CA -0.615 54.137 54.840 -0.147 0.000 0.850 49 L CB 2.659 44.597 42.059 -0.201 0.000 1.398 49 L HN -0.295 nan 8.230 nan 0.000 0.412 50 I N 4.324 124.819 120.570 -0.124 0.000 2.418 50 I HA 0.340 4.519 4.170 0.015 0.000 0.287 50 I C -1.171 174.881 176.117 -0.108 0.000 1.008 50 I CA -0.647 60.596 61.300 -0.094 0.000 1.104 50 I CB 1.966 39.925 38.000 -0.068 0.000 1.264 50 I HN 0.350 nan 8.210 nan 0.000 0.438 51 L N 7.865 129.025 121.223 -0.105 0.000 2.272 51 L HA 0.503 4.852 4.340 0.015 0.000 0.284 51 L C -0.510 176.326 176.870 -0.055 0.000 1.045 51 L CA -0.300 54.461 54.840 -0.133 0.000 0.842 51 L CB 0.992 42.927 42.059 -0.208 0.000 1.224 51 L HN 0.594 nan 8.230 nan 0.000 0.430 52 M N 4.035 123.614 119.600 -0.035 0.000 2.149 52 M HA 0.358 4.847 4.480 0.015 0.000 0.342 52 M C -0.796 175.527 176.300 0.038 0.000 1.068 52 M CA -0.285 55.021 55.300 0.011 0.000 0.991 52 M CB 0.946 33.550 32.600 0.006 0.000 1.596 52 M HN 0.593 nan 8.290 nan 0.000 0.439 53 D N 3.486 123.929 120.400 0.071 0.000 2.308 53 D HA 0.206 4.855 4.640 0.015 0.000 0.251 53 D C 0.784 177.121 176.300 0.061 0.000 1.127 53 D CA -0.227 53.827 54.000 0.089 0.000 0.876 53 D CB 0.727 41.592 40.800 0.110 0.000 1.176 53 D HN 0.599 nan 8.370 nan 0.000 0.446 54 I N 0.809 121.412 120.570 0.054 0.000 3.226 54 I HA 0.131 4.310 4.170 0.015 0.000 0.277 54 I C 0.700 176.838 176.117 0.036 0.000 1.243 54 I CA 0.574 61.897 61.300 0.038 0.000 1.459 54 I CB -0.498 37.521 38.000 0.030 0.000 1.093 54 I HN 0.205 nan 8.210 nan 0.000 0.453 55 Q N 1.426 121.252 119.800 0.043 0.000 2.465 55 Q HA 0.501 4.850 4.340 0.015 0.000 0.361 55 Q C -0.533 175.489 176.000 0.037 0.000 0.957 55 Q CA 0.006 55.830 55.803 0.035 0.000 1.065 55 Q CB 0.183 28.941 28.738 0.033 0.000 1.274 55 Q HN 0.469 nan 8.270 nan 0.000 0.421 56 L N 1.808 123.055 121.223 0.040 0.000 2.461 56 L HA 0.125 4.474 4.340 0.015 0.000 0.272 56 L C -0.880 176.009 176.870 0.033 0.000 1.197 56 L CA -1.151 53.714 54.840 0.041 0.000 0.836 56 L CB 0.486 42.574 42.059 0.047 0.000 1.105 56 L HN 0.225 nan 8.230 nan 0.000 0.477 57 P HA -0.171 nan 4.420 nan 0.000 0.219 57 P C 0.691 178.006 177.300 0.026 0.000 1.150 57 P CA 1.214 64.329 63.100 0.024 0.000 0.814 57 P CB 0.189 31.901 31.700 0.020 0.000 0.787 58 E N -0.021 120.199 120.200 0.032 0.000 2.415 58 E HA 0.116 4.475 4.350 0.015 0.000 0.197 58 E C 0.737 177.364 176.600 0.045 0.000 1.007 58 E CA -0.036 56.386 56.400 0.036 0.000 0.890 58 E CB 0.217 29.939 29.700 0.038 0.000 0.891 58 E HN 0.303 nan 8.360 nan 0.000 0.496 59 I N 0.251 120.850 120.570 0.048 0.000 2.908 59 I HA 0.171 4.350 4.170 0.015 0.000 0.300 59 I C -1.325 174.817 176.117 0.041 0.000 1.385 59 I CA -0.709 60.623 61.300 0.053 0.000 1.004 59 I CB 2.256 40.312 38.000 0.094 0.000 1.309 59 I HN -0.037 nan 8.210 nan 0.000 0.449 60 S N 3.333 119.047 115.700 0.024 0.000 2.528 60 S HA 0.296 4.775 4.470 0.015 0.000 0.277 60 S C 1.176 175.789 174.600 0.022 0.000 1.297 60 S CA 0.404 58.612 58.200 0.013 0.000 1.052 60 S CB 1.220 64.414 63.200 -0.011 0.000 0.917 60 S HN 0.868 nan 8.310 nan 0.000 0.492 61 G N 4.275 113.092 108.800 0.028 0.000 2.448 61 G HA2 -0.092 3.877 3.960 0.015 0.000 0.219 61 G HA3 -0.092 3.877 3.960 0.015 0.000 0.219 61 G C 1.174 176.086 174.900 0.019 0.000 1.127 61 G CA 0.546 45.666 45.100 0.035 0.000 0.766 61 G HN 0.734 nan 8.290 nan 0.000 0.552 62 L N -0.119 121.104 121.223 -0.001 0.000 2.156 62 L HA 0.019 4.368 4.340 0.015 0.000 0.208 62 L C 2.759 179.600 176.870 -0.048 0.000 1.095 62 L CA 0.842 55.670 54.840 -0.020 0.000 0.770 62 L CB -0.301 41.742 42.059 -0.026 0.000 0.914 62 L HN 0.282 nan 8.230 nan 0.000 0.439 63 E N -0.201 119.957 120.200 -0.069 0.000 2.152 63 E HA -0.133 4.226 4.350 0.015 0.000 0.192 63 E C 2.293 178.822 176.600 -0.119 0.000 0.983 63 E CA 0.920 57.219 56.400 -0.169 0.000 0.818 63 E CB 0.079 29.652 29.700 -0.212 0.000 0.758 63 E HN 0.293 nan 8.360 nan 0.000 0.467 64 V N 1.251 121.197 119.914 0.053 0.000 2.427 64 V HA -0.211 3.918 4.120 0.015 0.000 0.248 64 V C 2.276 178.467 176.094 0.160 0.000 1.051 64 V CA 1.971 64.403 62.300 0.220 0.000 1.048 64 V CB -0.664 31.265 31.823 0.176 0.000 0.666 64 V HN 0.289 nan 8.190 nan 0.000 0.456 65 T N -0.050 114.542 114.554 0.064 0.000 2.833 65 T HA -0.159 4.200 4.350 0.015 0.000 0.269 65 T C 2.271 176.992 174.700 0.036 0.000 1.054 65 T CA 1.923 64.048 62.100 0.040 0.000 1.135 65 T CB -0.353 68.519 68.868 0.007 0.000 0.869 65 T HN 0.693 nan 8.240 nan 0.000 0.466 66 K N 0.911 121.305 120.400 -0.010 0.000 2.057 66 K HA -0.083 4.246 4.320 0.015 0.000 0.206 66 K C 1.974 178.597 176.600 0.038 0.000 1.050 66 K CA 1.349 57.607 56.287 -0.048 0.000 0.935 66 K CB -1.316 31.082 32.500 -0.171 0.000 0.715 66 K HN 0.451 nan 8.250 nan 0.000 0.439 67 W N 0.712 122.008 121.300 -0.005 0.000 2.363 67 W HA -0.018 4.651 4.660 0.014 0.000 0.296 67 W C 1.992 178.507 176.519 -0.006 0.000 1.212 67 W CA 0.985 58.328 57.345 -0.004 0.000 1.260 67 W CB -0.793 28.665 29.460 -0.003 0.000 1.131 67 W HN 0.227 nan 8.180 nan 0.000 0.530 68 L N 0.339 121.695 121.223 0.221 0.000 2.017 68 L HA -0.250 4.099 4.340 0.015 0.000 0.208 68 L C 2.470 179.386 176.870 0.077 0.000 1.073 68 L CA 1.287 56.192 54.840 0.109 0.000 0.745 68 L CB -0.842 41.252 42.059 0.058 0.000 0.894 68 L HN -0.245 nan 8.230 nan 0.000 0.432 69 K N 0.210 120.649 120.400 0.065 0.000 2.362 69 K HA -0.116 4.213 4.320 0.015 0.000 0.200 69 K C 1.723 178.358 176.600 0.058 0.000 1.046 69 K CA 0.981 57.295 56.287 0.045 0.000 0.952 69 K CB -0.157 32.357 32.500 0.024 0.000 0.753 69 K HN 0.452 nan 8.250 nan 0.000 0.466 70 E N 0.568 120.820 120.200 0.086 0.000 2.442 70 E HA -0.040 4.319 4.350 0.015 0.000 0.195 70 E C 0.099 176.753 176.600 0.090 0.000 1.030 70 E CA -0.023 56.431 56.400 0.090 0.000 0.869 70 E CB 0.305 30.080 29.700 0.126 0.000 0.857 70 E HN 0.167 nan 8.360 nan 0.000 0.505 71 D N 0.917 121.371 120.400 0.090 0.000 2.274 71 D HA -0.035 4.614 4.640 0.015 0.000 0.239 71 D C 0.217 176.558 176.300 0.068 0.000 1.104 71 D CA -0.188 53.855 54.000 0.070 0.000 0.840 71 D CB 1.351 42.188 40.800 0.060 0.000 1.100 71 D HN 0.026 nan 8.370 nan 0.000 0.477 72 D N 1.950 122.385 120.400 0.058 0.000 2.263 72 D HA -0.192 4.457 4.640 0.015 0.000 0.208 72 D C 1.192 177.540 176.300 0.080 0.000 0.971 72 D CA 1.736 55.771 54.000 0.058 0.000 0.867 72 D CB -0.069 40.752 40.800 0.036 0.000 0.929 72 D HN 0.444 nan 8.370 nan 0.000 0.492 73 D N 0.005 120.455 120.400 0.083 0.000 2.354 73 D HA 0.251 4.900 4.640 0.015 0.000 0.209 73 D C 2.050 178.474 176.300 0.207 0.000 1.015 73 D CA 0.437 54.505 54.000 0.113 0.000 0.867 73 D CB -0.331 40.509 40.800 0.067 0.000 0.933 73 D HN 0.319 nan 8.370 nan 0.000 0.520 74 L N -1.401 119.904 121.223 0.136 0.000 2.749 74 L HA 0.352 4.701 4.340 0.015 0.000 0.242 74 L C 2.943 179.801 176.870 -0.020 0.000 1.103 74 L CA 0.692 55.555 54.840 0.039 0.000 0.906 74 L CB 0.412 42.478 42.059 0.012 0.000 1.228 74 L HN 0.208 nan 8.230 nan 0.000 0.517 75 A N 0.999 123.866 122.820 0.079 0.000 1.986 75 A HA -0.250 4.079 4.320 0.015 0.000 0.220 75 A C 2.155 179.758 177.584 0.032 0.000 1.171 75 A CA 1.999 54.068 52.037 0.054 0.000 0.640 75 A CB -0.843 18.203 19.000 0.078 0.000 0.811 75 A HN 0.650 nan 8.150 nan 0.000 0.451 76 H N -0.870 118.200 119.070 0.001 0.000 2.529 76 H HA 0.169 4.734 4.556 0.015 0.000 0.277 76 H C 0.527 175.848 175.328 -0.012 0.000 0.999 76 H CA 0.228 56.273 56.048 -0.005 0.000 1.256 76 H CB -0.790 28.970 29.762 -0.005 0.000 1.402 76 H HN 0.433 nan 8.280 nan 0.000 0.566 77 I N 5.397 125.579 120.570 -0.646 0.000 2.517 77 I HA 0.063 4.242 4.170 0.015 0.000 0.285 77 I C -1.932 174.066 176.117 -0.200 0.000 1.106 77 I CA -1.719 59.318 61.300 -0.439 0.000 1.402 77 I CB 0.769 38.531 38.000 -0.397 0.000 1.399 77 I HN 0.025 nan 8.210 nan 0.000 0.535 78 P HA 0.077 nan 4.420 nan 0.000 0.271 78 P C -0.708 176.524 177.300 -0.113 0.000 1.216 78 P CA -0.029 63.006 63.100 -0.107 0.000 0.771 78 P CB 1.174 32.814 31.700 -0.100 0.000 0.864 79 V N 4.406 124.265 119.914 -0.092 0.000 2.448 79 V HA 0.228 4.357 4.120 0.015 0.000 0.295 79 V C 0.323 176.365 176.094 -0.088 0.000 1.025 79 V CA -0.718 61.532 62.300 -0.084 0.000 0.859 79 V CB 2.061 33.851 31.823 -0.055 0.000 0.988 79 V HN 0.270 nan 8.190 nan 0.000 0.431 80 V N 4.379 124.227 119.914 -0.110 0.000 2.370 80 V HA 0.692 4.821 4.120 0.015 0.000 0.283 80 V C 0.561 176.607 176.094 -0.080 0.000 1.023 80 V CA -0.528 61.701 62.300 -0.117 0.000 0.857 80 V CB 1.575 33.281 31.823 -0.195 0.000 0.985 80 V HN 0.981 nan 8.190 nan 0.000 0.443 81 A N 5.080 127.875 122.820 -0.042 0.000 2.327 81 A HA 0.720 5.049 4.320 0.015 0.000 0.283 81 A C -0.377 177.219 177.584 0.019 0.000 1.127 81 A CA -0.345 51.688 52.037 -0.008 0.000 0.810 81 A CB 0.846 19.849 19.000 0.004 0.000 1.066 81 A HN 0.677 nan 8.150 nan 0.000 0.492 82 V N 2.340 122.284 119.914 0.051 0.000 2.357 82 V HA 0.773 4.902 4.120 0.015 0.000 0.284 82 V C 0.734 176.893 176.094 0.108 0.000 1.018 82 V CA 0.650 63.018 62.300 0.112 0.000 0.841 82 V CB 0.530 32.467 31.823 0.190 0.000 0.991 82 V HN 1.340 nan 8.190 nan 0.000 0.437 91 E N 0.200 120.409 120.200 0.014 0.000 2.097 91 E HA -0.038 4.321 4.350 0.015 0.000 0.196 91 E C 2.285 178.889 176.600 0.008 0.000 1.000 91 E CA 3.788 60.197 56.400 0.015 0.000 0.804 91 E CB -1.612 28.097 29.700 0.016 0.000 0.740 91 E HN 1.223 nan 8.360 nan 0.000 0.454 92 E N -0.074 120.129 120.200 0.005 0.000 2.028 92 E HA -0.038 4.321 4.350 0.015 0.000 0.190 92 E C 2.518 179.117 176.600 -0.002 0.000 0.984 92 E CA 2.610 59.011 56.400 0.001 0.000 0.800 92 E CB -1.247 28.453 29.700 0.000 0.000 0.758 92 E HN 0.805 nan 8.360 nan 0.000 0.448 93 R N 0.137 120.636 120.500 -0.002 0.000 2.083 93 R HA 0.007 4.356 4.340 0.015 0.000 0.237 93 R C 2.516 178.812 176.300 -0.007 0.000 1.137 93 R CA 1.758 57.855 56.100 -0.006 0.000 0.951 93 R CB -1.242 29.055 30.300 -0.005 0.000 0.851 93 R HN 0.456 nan 8.270 nan 0.000 0.434 94 I N 0.876 121.445 120.570 -0.002 0.000 2.163 94 I HA -0.217 3.962 4.170 0.015 0.000 0.243 94 I C 3.238 179.351 176.117 -0.007 0.000 1.085 94 I CA 2.217 63.516 61.300 -0.003 0.000 1.347 94 I CB -0.682 37.320 38.000 0.003 0.000 1.044 94 I HN 0.562 nan 8.210 nan 0.000 0.408 95 R N 0.619 121.116 120.500 -0.005 0.000 2.070 95 R HA -0.123 4.226 4.340 0.015 0.000 0.233 95 R C 2.282 178.576 176.300 -0.010 0.000 1.137 95 R CA 2.064 58.159 56.100 -0.007 0.000 0.945 95 R CB -2.137 28.160 30.300 -0.004 0.000 0.845 95 R HN 0.523 nan 8.270 nan 0.000 0.430 96 E N 0.394 120.588 120.200 -0.009 0.000 2.265 96 E HA 0.039 4.398 4.350 0.015 0.000 0.196 96 E C 2.421 179.012 176.600 -0.016 0.000 0.996 96 E CA 1.080 57.473 56.400 -0.012 0.000 0.832 96 E CB -1.081 28.612 29.700 -0.012 0.000 0.756 96 E HN 0.768 nan 8.360 nan 0.000 0.491 97 G N -1.235 107.555 108.800 -0.017 0.000 2.572 97 G HA2 0.306 4.275 3.960 0.015 0.000 0.216 97 G HA3 0.306 4.275 3.960 0.015 0.000 0.216 97 G C 1.434 176.323 174.900 -0.019 0.000 1.133 97 G CA 0.814 45.901 45.100 -0.021 0.000 0.791 97 G HN 1.546 nan 8.290 nan 0.000 0.538 98 G N -2.027 106.763 108.800 -0.016 0.000 2.205 98 G HA2 -0.219 3.750 3.960 0.015 0.000 0.180 98 G HA3 -0.219 3.750 3.960 0.015 0.000 0.180 98 G C 0.260 175.148 174.900 -0.020 0.000 1.004 98 G CA -0.118 44.973 45.100 -0.015 0.000 0.670 98 G HN 0.507 nan 8.290 nan 0.000 0.496 99 C N 1.151 120.438 119.300 -0.021 0.000 2.527 99 C HA 0.567 5.036 4.460 0.015 0.000 0.396 99 C C 1.785 176.756 174.990 -0.031 0.000 1.289 99 C CA -0.026 58.974 59.018 -0.029 0.000 2.047 99 C CB 1.228 28.953 27.740 -0.025 0.000 2.568 99 C HN 0.519 nan 8.230 nan 0.000 0.573 100 E N 0.871 121.045 120.200 -0.044 0.000 2.158 100 E HA 0.165 4.524 4.350 0.015 0.000 0.191 100 E C 0.802 177.374 176.600 -0.046 0.000 0.982 100 E CA 1.058 57.430 56.400 -0.046 0.000 0.823 100 E CB 0.129 29.793 29.700 -0.061 0.000 0.766 100 E HN 0.841 nan 8.360 nan 0.000 0.468 101 A N -2.343 120.444 122.820 -0.054 0.000 2.588 101 A HA 0.743 5.072 4.320 0.015 0.000 0.290 101 A C -1.530 176.035 177.584 -0.032 0.000 1.136 101 A CA -0.214 51.795 52.037 -0.046 0.000 0.681 101 A CB 0.427 19.376 19.000 -0.085 0.000 1.282 101 A HN 0.148 nan 8.150 nan 0.000 0.421 102 Y N -0.480 119.820 120.300 0.000 0.000 2.524 102 Y HA 0.734 5.293 4.550 0.015 0.000 0.347 102 Y C -1.312 174.638 175.900 0.083 0.000 1.005 102 Y CA -1.363 56.755 58.100 0.031 0.000 1.025 102 Y CB 1.249 39.735 38.460 0.043 0.000 1.275 102 Y HN 0.714 nan 8.280 nan 0.000 0.460 103 I N 3.803 124.434 120.570 0.100 0.000 2.499 103 I HA 0.496 4.675 4.170 0.015 0.000 0.288 103 I C 0.023 176.248 176.117 0.180 0.000 1.048 103 I CA -1.320 60.091 61.300 0.186 0.000 1.062 103 I CB 1.562 39.688 38.000 0.210 0.000 1.238 103 I HN 0.823 nan 8.210 nan 0.000 0.426 104 S N 4.175 119.981 115.700 0.177 0.000 2.651 104 S HA 0.916 5.395 4.470 0.015 0.000 0.291 104 S C -0.135 174.542 174.600 0.127 0.000 1.141 104 S CA -0.690 57.586 58.200 0.126 0.000 1.027 104 S CB 2.055 65.303 63.200 0.081 0.000 1.043 104 S HN 0.714 nan 8.310 nan 0.000 0.530 105 K N 1.344 121.800 120.400 0.093 0.000 2.207 105 K HA 0.753 5.082 4.320 0.015 0.000 0.255 105 K C -2.519 174.102 176.600 0.035 0.000 0.941 105 K CA -2.068 54.257 56.287 0.065 0.000 0.825 105 K CB -0.685 31.845 32.500 0.051 0.000 1.119 105 K HN 0.828 nan 8.250 nan 0.000 0.430 106 P HA 0.107 nan 4.420 nan 0.000 0.263 106 P C -0.005 177.319 177.300 0.041 0.000 1.195 106 P CA -0.397 62.711 63.100 0.013 0.000 0.762 106 P CB 0.119 31.820 31.700 0.002 0.000 0.799 107 I N 0.032 120.631 120.570 0.049 0.000 2.581 107 I HA 0.249 4.428 4.170 0.015 0.000 0.288 107 I C -0.093 176.079 176.117 0.092 0.000 1.047 107 I CA -0.505 60.859 61.300 0.106 0.000 1.374 107 I CB 0.761 38.841 38.000 0.134 0.000 1.423 107 I HN 0.322 nan 8.210 nan 0.000 0.549 108 S N 4.455 120.249 115.700 0.156 0.000 2.452 108 S HA 0.339 4.819 4.470 0.015 0.000 0.284 108 S C 1.090 175.806 174.600 0.193 0.000 1.171 108 S CA -0.720 57.568 58.200 0.146 0.000 1.064 108 S CB 0.837 64.133 63.200 0.159 0.000 0.967 108 S HN 0.534 nan 8.310 nan 0.000 0.484 109 V N 6.028 126.019 119.914 0.128 0.000 2.287 109 V HA -0.155 3.974 4.120 0.015 0.000 0.248 109 V C 2.311 178.536 176.094 0.218 0.000 1.053 109 V CA 2.175 64.563 62.300 0.146 0.000 1.027 109 V CB -0.663 31.211 31.823 0.084 0.000 0.646 109 V HN 0.838 nan 8.190 nan 0.000 0.447 110 V N -0.382 119.633 119.914 0.169 0.000 2.358 110 V HA -0.269 3.860 4.120 0.015 0.000 0.246 110 V C 2.402 178.602 176.094 0.176 0.000 1.047 110 V CA 2.379 64.770 62.300 0.152 0.000 1.035 110 V CB -0.902 30.988 31.823 0.112 0.000 0.658 110 V HN 0.704 nan 8.190 nan 0.000 0.452 111 H N -0.178 118.959 119.070 0.112 0.000 2.353 111 H HA -0.223 4.339 4.556 0.011 0.000 0.300 111 H C 1.964 177.361 175.328 0.115 0.000 1.090 111 H CA 2.241 58.345 56.048 0.093 0.000 1.327 111 H CB -0.374 29.441 29.762 0.089 0.000 1.383 111 H HN 0.398 nan 8.280 nan 0.000 0.508 112 F N 0.481 120.414 119.950 -0.028 0.000 2.069 112 F HA -0.179 4.354 4.527 0.009 0.000 0.298 112 F C 2.078 177.810 175.800 -0.114 0.000 1.113 112 F CA 1.708 59.652 58.000 -0.093 0.000 1.214 112 F CB -0.497 38.524 39.000 0.035 0.000 0.978 112 F HN 0.169 nan 8.300 nan 0.000 0.474 113 L N 0.195 121.470 121.223 0.086 0.000 2.046 113 L HA -0.202 4.147 4.340 0.015 0.000 0.208 113 L C 2.550 179.350 176.870 -0.116 0.000 1.077 113 L CA 1.856 56.672 54.840 -0.040 0.000 0.747 113 L CB -0.893 41.249 42.059 0.138 0.000 0.896 113 L HN 0.309 nan 8.230 nan 0.000 0.432 114 E N -0.155 119.999 120.200 -0.075 0.000 2.077 114 E HA -0.215 4.144 4.350 0.015 0.000 0.193 114 E C 1.981 178.485 176.600 -0.159 0.000 0.989 114 E CA 1.861 58.214 56.400 -0.079 0.000 0.800 114 E CB 0.092 29.774 29.700 -0.030 0.000 0.746 114 E HN 0.388 nan 8.360 nan 0.000 0.452 115 T N 1.195 115.583 114.554 -0.277 0.000 2.708 115 T HA -0.136 4.223 4.350 0.015 0.000 0.266 115 T C 1.906 176.426 174.700 -0.299 0.000 1.037 115 T CA 1.438 63.351 62.100 -0.312 0.000 1.146 115 T CB -0.174 68.430 68.868 -0.441 0.000 0.865 115 T HN 0.193 nan 8.240 nan 0.000 0.435 116 I N 0.598 120.925 120.570 -0.406 0.000 2.252 116 I HA -0.156 4.023 4.170 0.015 0.000 0.245 116 I C 2.512 178.469 176.117 -0.266 0.000 1.102 116 I CA 1.309 62.362 61.300 -0.411 0.000 1.385 116 I CB -0.290 37.345 38.000 -0.609 0.000 1.064 116 I HN 0.203 nan 8.210 nan 0.000 0.414 117 K N 0.754 121.050 120.400 -0.173 0.000 2.097 117 K HA -0.196 4.133 4.320 0.015 0.000 0.206 117 K C 2.598 179.171 176.600 -0.045 0.000 1.049 117 K CA 1.732 57.993 56.287 -0.043 0.000 0.933 117 K CB -0.397 32.113 32.500 0.015 0.000 0.717 117 K HN 0.322 nan 8.250 nan 0.000 0.442 118 R N 1.420 121.875 120.500 -0.075 0.000 2.120 118 R HA -0.051 4.298 4.340 0.015 0.000 0.234 118 R C 2.112 178.377 176.300 -0.059 0.000 1.123 118 R CA 1.530 57.596 56.100 -0.057 0.000 0.975 118 R CB -1.391 28.870 30.300 -0.065 0.000 0.866 118 R HN 0.171 nan 8.270 nan 0.000 0.446 119 L N -0.464 120.704 121.223 -0.092 0.000 2.209 119 L HA 0.123 4.472 4.340 0.015 0.000 0.207 119 L C 2.556 179.384 176.870 -0.070 0.000 1.094 119 L CA 0.711 55.499 54.840 -0.087 0.000 0.790 119 L CB -0.108 41.876 42.059 -0.124 0.000 0.932 119 L HN 0.233 nan 8.230 nan 0.000 0.447 120 L N -0.747 120.429 121.223 -0.078 0.000 2.202 120 L HA -0.014 4.335 4.340 0.015 0.000 0.205 120 L C 0.666 177.557 176.870 0.035 0.000 1.083 120 L CA 0.634 55.453 54.840 -0.035 0.000 0.790 120 L CB 0.104 42.112 42.059 -0.084 0.000 0.942 120 L HN 0.156 nan 8.230 nan 0.000 0.452 121 E N 0.930 121.155 120.200 0.041 0.000 2.127 121 E HA 0.308 4.667 4.350 0.015 0.000 0.262 121 E C 0.043 176.655 176.600 0.020 0.000 1.144 121 E CA -0.242 56.186 56.400 0.048 0.000 1.144 121 E CB 0.341 30.079 29.700 0.062 0.000 1.297 121 E HN 0.232 nan 8.360 nan 0.000 0.469 122 R N 0.602 121.111 120.500 0.015 0.000 2.854 122 R HA 0.709 5.058 4.340 0.015 0.000 0.271 122 R C -0.045 176.261 176.300 0.010 0.000 0.994 122 R CA -0.294 55.811 56.100 0.008 0.000 0.945 122 R CB 0.089 30.391 30.300 0.002 0.000 1.194 122 R HN 0.404 nan 8.270 nan 0.000 0.476 123 Q N 1.318 121.122 119.800 0.006 0.000 2.417 123 Q HA 0.548 4.897 4.340 0.015 0.000 0.241 123 Q C -1.394 174.610 176.000 0.006 0.000 1.008 123 Q CA -0.773 55.033 55.803 0.006 0.000 0.901 123 Q CB -1.054 27.686 28.738 0.003 0.000 1.259 123 Q HN 0.812 nan 8.270 nan 0.000 0.489 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.103 63.100 0.005 0.000 0.800 124 P CB 0.000 31.702 31.700 0.003 0.000 0.726