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 3lin_1_D DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.175 177.300 -0.208 0.000 1.155 1 P CA 0.000 62.917 63.100 -0.304 0.000 0.800 1 P CB 0.000 31.531 31.700 -0.281 0.000 0.726 2 V N 1.594 121.432 119.914 -0.127 0.000 2.432 2 V HA 0.306 4.426 4.120 -0.001 0.000 0.271 2 V C 0.447 176.507 176.094 -0.057 0.000 1.046 2 V CA -0.132 62.122 62.300 -0.077 0.000 0.945 2 V CB 0.694 32.486 31.823 -0.052 0.000 0.992 2 V HN 0.348 nan 8.190 nan 0.000 0.471 3 I N 8.338 128.885 120.570 -0.040 0.000 2.354 3 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 3 I C -1.734 174.380 176.117 -0.006 0.000 1.007 3 I CA -1.519 59.766 61.300 -0.024 0.000 1.167 3 I CB 1.761 39.748 38.000 -0.022 0.000 1.320 3 I HN 0.530 nan 8.210 nan 0.000 0.458 4 P HA 0.350 nan 4.420 nan 0.000 0.274 4 P C -1.061 176.239 177.300 -0.001 0.000 1.246 4 P CA -0.370 62.731 63.100 0.002 0.000 0.795 4 P CB 1.069 32.770 31.700 0.001 0.000 1.006 5 L N 1.235 122.457 121.223 -0.002 0.000 2.362 5 L HA 0.521 4.861 4.340 -0.001 0.000 0.275 5 L C -0.235 176.629 176.870 -0.009 0.000 0.998 5 L CA -0.450 54.386 54.840 -0.006 0.000 0.820 5 L CB 1.848 43.902 42.059 -0.008 0.000 1.270 5 L HN 0.397 nan 8.230 nan 0.000 0.415 6 D N 3.991 124.385 120.400 -0.010 0.000 2.966 6 D HA 0.289 4.928 4.640 -0.001 0.000 0.222 6 D C -2.120 174.172 176.300 -0.012 0.000 1.292 6 D CA -1.475 52.519 54.000 -0.010 0.000 0.907 6 D CB 2.852 43.648 40.800 -0.007 0.000 1.621 6 D HN 0.115 nan 8.370 nan 0.000 0.557 7 P HA -0.008 nan 4.420 nan 0.000 0.218 7 P C 0.971 178.262 177.300 -0.015 0.000 1.149 7 P CA 0.660 63.750 63.100 -0.016 0.000 0.817 7 P CB 0.208 31.899 31.700 -0.015 0.000 0.785 8 A N -0.644 122.169 122.820 -0.012 0.000 2.167 8 A HA 0.023 4.342 4.320 -0.001 0.000 0.214 8 A C 1.254 178.832 177.584 -0.010 0.000 1.151 8 A CA 0.447 52.478 52.037 -0.010 0.000 0.735 8 A CB -0.527 18.469 19.000 -0.007 0.000 0.802 8 A HN 0.123 nan 8.150 nan 0.000 0.467 9 R N 0.114 120.608 120.500 -0.010 0.000 2.502 9 R HA 0.362 4.702 4.340 -0.001 0.000 0.300 9 R C -0.896 175.397 176.300 -0.012 0.000 0.984 9 R CA -0.521 55.574 56.100 -0.009 0.000 0.882 9 R CB 1.427 31.724 30.300 -0.005 0.000 1.180 9 R HN 0.296 nan 8.270 nan 0.000 0.444 10 R N 3.663 124.154 120.500 -0.015 0.000 2.401 10 R HA 0.147 4.487 4.340 -0.001 0.000 0.299 10 R C -2.035 174.259 176.300 -0.010 0.000 1.064 10 R CA -1.515 54.572 56.100 -0.020 0.000 1.000 10 R CB 0.343 30.624 30.300 -0.031 0.000 0.973 10 R HN 0.321 nan 8.270 nan 0.000 0.438 11 P HA 0.039 nan 4.420 nan 0.000 0.275 11 P C -0.434 176.872 177.300 0.010 0.000 1.276 11 P CA -0.155 62.946 63.100 0.002 0.000 0.782 11 P CB 0.867 32.567 31.700 0.001 0.000 0.851 12 V N 2.367 122.292 119.914 0.018 0.000 2.960 12 V HA 0.722 4.842 4.120 -0.001 0.000 0.315 12 V C -0.486 175.634 176.094 0.044 0.000 1.087 12 V CA -1.179 61.138 62.300 0.027 0.000 0.982 12 V CB 2.604 34.439 31.823 0.021 0.000 1.039 12 V HN 0.444 nan 8.190 nan 0.000 0.437 13 I N 1.415 122.017 120.570 0.053 0.000 2.722 13 I HA 0.512 4.681 4.170 -0.001 0.000 0.295 13 I C -0.764 175.385 176.117 0.054 0.000 1.161 13 I CA -0.834 60.510 61.300 0.073 0.000 1.032 13 I CB 2.292 40.359 38.000 0.111 0.000 1.244 13 I HN 0.679 nan 8.210 nan 0.000 0.421 14 K N 5.287 125.717 120.400 0.051 0.000 2.276 14 K HA 0.635 4.955 4.320 -0.001 0.000 0.283 14 K C -0.725 175.882 176.600 0.013 0.000 1.044 14 K CA -0.276 56.030 56.287 0.030 0.000 0.944 14 K CB 1.498 34.014 32.500 0.027 0.000 1.012 14 K HN 0.613 nan 8.250 nan 0.000 0.472 15 A N 2.808 125.628 122.820 0.001 0.000 2.422 15 A HA 0.302 4.621 4.320 -0.001 0.000 0.302 15 A C -0.908 176.661 177.584 -0.026 0.000 1.041 15 A CA -0.687 51.337 52.037 -0.022 0.000 0.708 15 A CB 1.387 20.380 19.000 -0.013 0.000 1.257 15 A HN 0.674 nan 8.150 nan 0.000 0.414 16 Q N 1.776 121.552 119.800 -0.040 0.000 2.303 16 Q HA 0.571 4.910 4.340 -0.001 0.000 0.257 16 Q C -1.504 174.468 176.000 -0.048 0.000 0.941 16 Q CA -0.293 55.487 55.803 -0.038 0.000 0.931 16 Q CB 1.105 29.821 28.738 -0.036 0.000 1.215 16 Q HN 0.546 nan 8.270 nan 0.000 0.437 17 V N 4.005 123.884 119.914 -0.058 0.000 2.448 17 V HA 0.259 4.378 4.120 -0.001 0.000 0.295 17 V C -0.695 175.334 176.094 -0.108 0.000 1.025 17 V CA -0.742 61.514 62.300 -0.073 0.000 0.859 17 V CB 1.815 33.595 31.823 -0.072 0.000 0.988 17 V HN 0.744 nan 8.190 nan 0.000 0.431 18 D N 2.772 123.113 120.400 -0.098 0.000 2.440 18 D HA 0.280 4.920 4.640 -0.001 0.000 0.239 18 D C 1.048 177.271 176.300 -0.128 0.000 1.084 18 D CA -0.155 53.777 54.000 -0.112 0.000 0.843 18 D CB 2.102 42.864 40.800 -0.064 0.000 1.097 18 D HN 0.655 nan 8.370 nan 0.000 0.531 19 T N 0.473 114.891 114.554 -0.227 0.000 3.148 19 T HA -0.040 4.310 4.350 -0.001 0.000 0.253 19 T C 0.842 175.480 174.700 -0.103 0.000 1.134 19 T CA 0.209 62.146 62.100 -0.273 0.000 1.051 19 T CB -0.271 68.120 68.868 -0.794 0.000 0.959 19 T HN 0.609 nan 8.240 nan 0.000 0.525 20 Q N 0.320 120.073 119.800 -0.079 0.000 2.439 20 Q HA -0.217 4.122 4.340 -0.001 0.000 0.247 20 Q C 0.889 176.887 176.000 -0.004 0.000 0.899 20 Q CA 1.331 57.120 55.803 -0.023 0.000 1.201 20 Q CB -2.759 25.983 28.738 0.007 0.000 1.608 20 Q HN 0.890 nan 8.270 nan 0.000 0.563 21 T N -4.203 110.332 114.554 -0.031 0.000 3.040 21 T HA 0.357 4.707 4.350 -0.001 0.000 0.266 21 T C 0.386 175.077 174.700 -0.015 0.000 1.005 21 T CA 0.486 62.596 62.100 0.015 0.000 0.906 21 T CB 0.755 69.689 68.868 0.111 0.000 1.082 21 T HN 0.422 nan 8.240 nan 0.000 0.531 22 S N 0.864 116.522 115.700 -0.070 0.000 2.636 22 S HA 0.407 4.877 4.470 -0.001 0.000 0.268 22 S C -0.659 173.890 174.600 -0.085 0.000 1.159 22 S CA -1.150 57.013 58.200 -0.062 0.000 0.815 22 S CB 0.705 63.829 63.200 -0.127 0.000 1.130 22 S HN 0.586 nan 8.310 nan 0.000 0.471 23 H N -0.429 118.612 119.070 -0.049 0.000 2.757 23 H HA 0.456 5.011 4.556 -0.001 0.000 0.370 23 H C -2.975 172.316 175.328 -0.062 0.000 1.172 23 H CA -0.994 55.026 56.048 -0.046 0.000 1.426 23 H CB -0.990 28.753 29.762 -0.032 0.000 1.438 23 H HN 0.317 nan 8.280 nan 0.000 0.612 24 P HA 0.193 nan 4.420 nan 0.000 0.269 24 P C -0.647 176.615 177.300 -0.063 0.000 1.209 24 P CA 0.139 63.204 63.100 -0.059 0.000 0.776 24 P CB 0.609 32.306 31.700 -0.005 0.000 0.876 25 K N 0.588 120.927 120.400 -0.103 0.000 2.508 25 K HA 0.474 4.794 4.320 -0.001 0.000 0.260 25 K C -0.793 175.777 176.600 -0.050 0.000 0.949 25 K CA -0.688 55.549 56.287 -0.084 0.000 0.834 25 K CB 1.754 34.159 32.500 -0.157 0.000 1.365 25 K HN 0.214 nan 8.250 nan 0.000 0.437 26 T N 2.925 117.466 114.554 -0.021 0.000 2.780 26 T HA 0.453 4.802 4.350 -0.001 0.000 0.294 26 T C 0.075 174.772 174.700 -0.005 0.000 0.949 26 T CA -0.500 61.595 62.100 -0.009 0.000 1.074 26 T CB -0.134 68.737 68.868 0.005 0.000 0.910 26 T HN 0.471 nan 8.240 nan 0.000 0.501 27 I N -0.173 120.398 120.570 0.001 0.000 3.002 27 I HA 0.685 4.854 4.170 -0.001 0.000 0.310 27 I C -0.437 175.696 176.117 0.026 0.000 1.087 27 I CA -1.286 60.024 61.300 0.017 0.000 1.017 27 I CB 2.378 40.392 38.000 0.023 0.000 1.226 27 I HN 0.425 nan 8.210 nan 0.000 0.443 28 E N 2.888 123.110 120.200 0.037 0.000 2.115 28 E HA 0.650 4.999 4.350 -0.001 0.000 0.282 28 E C -1.075 175.555 176.600 0.049 0.000 0.987 28 E CA -0.660 55.764 56.400 0.040 0.000 0.797 28 E CB 1.372 31.095 29.700 0.039 0.000 1.086 28 E HN 0.824 nan 8.360 nan 0.000 0.397 29 A N 4.473 127.321 122.820 0.046 0.000 2.337 29 A HA 0.426 4.746 4.320 -0.001 0.000 0.329 29 A C -0.947 176.660 177.584 0.039 0.000 1.146 29 A CA -0.815 51.253 52.037 0.051 0.000 0.800 29 A CB 1.052 20.084 19.000 0.053 0.000 1.220 29 A HN 0.677 nan 8.150 nan 0.000 0.472 30 L N 2.411 123.651 121.223 0.029 0.000 2.410 30 L HA 0.300 4.639 4.340 -0.001 0.000 0.273 30 L C -0.709 176.171 176.870 0.017 0.000 1.152 30 L CA -0.143 54.702 54.840 0.008 0.000 0.855 30 L CB 0.191 42.235 42.059 -0.025 0.000 1.129 30 L HN 0.506 nan 8.230 nan 0.000 0.463 31 L N 5.523 126.757 121.223 0.017 0.000 2.325 31 L HA 0.319 4.658 4.340 -0.001 0.000 0.284 31 L C -0.306 176.569 176.870 0.008 0.000 1.089 31 L CA 0.302 55.155 54.840 0.023 0.000 0.836 31 L CB 0.193 42.271 42.059 0.032 0.000 1.184 31 L HN 0.608 nan 8.230 nan 0.000 0.444 32 D N 1.431 121.835 120.400 0.007 0.000 2.389 32 D HA 0.143 4.782 4.640 -0.001 0.000 0.256 32 D C 1.106 177.403 176.300 -0.004 0.000 1.239 32 D CA -0.145 53.852 54.000 -0.006 0.000 0.925 32 D CB 1.192 41.983 40.800 -0.014 0.000 1.145 32 D HN 0.595 nan 8.370 nan 0.000 0.542 33 T N -0.476 114.076 114.554 -0.003 0.000 3.072 33 T HA 0.067 4.416 4.350 -0.001 0.000 0.266 33 T C 1.660 176.356 174.700 -0.008 0.000 1.127 33 T CA 0.604 62.704 62.100 -0.001 0.000 1.107 33 T CB 0.157 69.026 68.868 0.001 0.000 0.910 33 T HN 0.278 nan 8.240 nan 0.000 0.513 34 G N 0.611 109.402 108.800 -0.015 0.000 2.985 34 G HA2 0.492 4.451 3.960 -0.001 0.000 0.209 34 G HA3 0.492 4.451 3.960 -0.001 0.000 0.209 34 G C 0.467 175.352 174.900 -0.024 0.000 1.165 34 G CA 0.007 45.096 45.100 -0.019 0.000 0.776 34 G HN 0.790 nan 8.290 nan 0.000 0.541 35 A N 0.550 123.356 122.820 -0.024 0.000 2.260 35 A HA 0.515 4.835 4.320 -0.001 0.000 0.308 35 A C 0.698 178.266 177.584 -0.027 0.000 1.254 35 A CA -0.477 51.540 52.037 -0.033 0.000 0.874 35 A CB 0.755 19.736 19.000 -0.031 0.000 1.153 35 A HN 0.056 nan 8.150 nan 0.000 0.527 36 D N 1.408 121.787 120.400 -0.035 0.000 2.178 36 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 36 D C 0.530 176.816 176.300 -0.024 0.000 0.974 36 D CA 1.581 55.566 54.000 -0.026 0.000 0.841 36 D CB 0.074 40.856 40.800 -0.031 0.000 0.953 36 D HN 0.634 nan 8.370 nan 0.000 0.478 37 M N -0.484 119.093 119.600 -0.037 0.000 2.572 37 M HA 0.231 4.711 4.480 -0.001 0.000 0.299 37 M C -0.854 175.433 176.300 -0.021 0.000 1.205 37 M CA -0.410 54.873 55.300 -0.027 0.000 0.876 37 M CB 2.506 35.083 32.600 -0.039 0.000 1.728 37 M HN -0.335 nan 8.290 nan 0.000 0.458 38 T N 1.935 116.492 114.554 0.006 0.000 2.899 38 T HA 0.466 4.815 4.350 -0.001 0.000 0.295 38 T C -0.967 173.763 174.700 0.050 0.000 1.033 38 T CA -0.347 61.771 62.100 0.030 0.000 1.084 38 T CB 0.686 69.577 68.868 0.039 0.000 0.979 38 T HN 0.442 nan 8.240 nan 0.000 0.532 39 V N 4.650 124.619 119.914 0.092 0.000 2.483 39 V HA 0.531 4.650 4.120 -0.001 0.000 0.297 39 V C -0.003 176.207 176.094 0.194 0.000 1.027 39 V CA -0.863 61.538 62.300 0.168 0.000 0.855 39 V CB 1.307 33.276 31.823 0.245 0.000 0.995 39 V HN 0.773 nan 8.190 nan 0.000 0.424 40 I N 3.045 123.742 120.570 0.212 0.000 2.797 40 I HA 0.774 4.943 4.170 -0.001 0.000 0.307 40 I C -2.690 173.562 176.117 0.226 0.000 1.033 40 I CA -2.850 58.568 61.300 0.196 0.000 1.071 40 I CB 2.754 40.849 38.000 0.159 0.000 1.255 40 I HN 0.332 nan 8.210 nan 0.000 0.445 41 P HA 0.204 nan 4.420 nan 0.000 0.275 41 P C 0.708 178.128 177.300 0.200 0.000 1.227 41 P CA -0.073 63.112 63.100 0.143 0.000 0.781 41 P CB 1.804 33.561 31.700 0.095 0.000 0.906 42 I N 2.409 123.064 120.570 0.142 0.000 2.567 42 I HA -0.272 3.898 4.170 -0.001 0.000 0.257 42 I C 1.962 178.204 176.117 0.209 0.000 1.184 42 I CA 1.193 62.608 61.300 0.191 0.000 1.451 42 I CB -0.146 37.857 38.000 0.006 0.000 1.089 42 I HN 0.354 nan 8.210 nan 0.000 0.441 43 A N 0.467 123.348 122.820 0.101 0.000 2.076 43 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 43 A C 2.059 179.664 177.584 0.035 0.000 1.160 43 A CA 1.156 53.226 52.037 0.055 0.000 0.653 43 A CB -0.733 18.279 19.000 0.021 0.000 0.801 43 A HN 0.543 nan 8.150 nan 0.000 0.455 44 L N -1.689 119.549 121.223 0.025 0.000 2.610 44 L HA 0.107 4.446 4.340 -0.001 0.000 0.232 44 L C -0.193 176.492 176.870 -0.308 0.000 1.149 44 L CA -0.056 54.681 54.840 -0.172 0.000 0.872 44 L CB -0.251 41.629 42.059 -0.298 0.000 0.992 44 L HN 0.285 nan 8.230 nan 0.000 0.447 45 F N -0.772 119.155 119.950 -0.039 0.000 2.492 45 F HA 0.263 4.789 4.527 -0.001 0.000 0.327 45 F C 0.966 176.748 175.800 -0.030 0.000 1.079 45 F CA -1.124 56.857 58.000 -0.032 0.000 0.967 45 F CB 1.383 40.370 39.000 -0.021 0.000 1.169 45 F HN -0.193 nan 8.300 nan 0.000 0.472 46 S N 0.406 116.206 115.700 0.166 0.000 2.552 46 S HA -0.002 4.467 4.470 -0.001 0.000 0.289 46 S C 0.918 175.579 174.600 0.102 0.000 1.304 46 S CA -0.416 57.844 58.200 0.100 0.000 1.063 46 S CB 0.902 64.149 63.200 0.078 0.000 0.848 46 S HN 0.652 nan 8.310 nan 0.000 0.499 47 S N 2.556 118.291 115.700 0.058 0.000 2.465 47 S HA -0.098 4.372 4.470 -0.001 0.000 0.241 47 S C 0.761 175.372 174.600 0.018 0.000 1.000 47 S CA 1.239 59.459 58.200 0.033 0.000 0.964 47 S CB -0.500 62.710 63.200 0.017 0.000 0.763 47 S HN 0.829 nan 8.310 nan 0.000 0.512 48 N N 0.867 119.582 118.700 0.025 0.000 2.273 48 N HA 0.131 4.870 4.740 -0.001 0.000 0.231 48 N C -0.648 174.868 175.510 0.011 0.000 1.134 48 N CA 0.029 53.086 53.050 0.011 0.000 0.856 48 N CB 0.421 38.915 38.487 0.012 0.000 1.068 48 N HN 0.160 nan 8.380 nan 0.000 0.510 49 T N 2.229 116.794 114.554 0.018 0.000 2.884 49 T HA 0.278 4.628 4.350 -0.001 0.000 0.298 49 T C -2.345 172.329 174.700 -0.044 0.000 0.998 49 T CA -0.922 61.186 62.100 0.014 0.000 1.124 49 T CB 0.976 69.887 68.868 0.073 0.000 0.931 49 T HN 0.046 nan 8.240 nan 0.000 0.531 50 P HA 0.425 nan 4.420 nan 0.000 0.282 50 P C -1.013 176.238 177.300 -0.081 0.000 1.274 50 P CA -0.273 62.800 63.100 -0.046 0.000 0.770 50 P CB 0.374 32.061 31.700 -0.020 0.000 0.867 51 L N 3.402 124.562 121.223 -0.105 0.000 2.410 51 L HA 0.426 4.766 4.340 -0.001 0.000 0.270 51 L C 0.301 177.121 176.870 -0.083 0.000 0.983 51 L CA -0.940 53.817 54.840 -0.137 0.000 0.822 51 L CB 2.467 44.387 42.059 -0.232 0.000 1.285 51 L HN 0.218 nan 8.230 nan 0.000 0.409 52 K N 2.519 122.884 120.400 -0.057 0.000 2.205 52 K HA 0.314 4.633 4.320 -0.001 0.000 0.279 52 K C -0.504 176.084 176.600 -0.020 0.000 1.027 52 K CA -0.890 55.379 56.287 -0.030 0.000 0.932 52 K CB 0.757 33.247 32.500 -0.016 0.000 1.032 52 K HN 0.401 nan 8.250 nan 0.000 0.466 53 N N 1.494 120.186 118.700 -0.014 0.000 2.395 53 N HA 0.029 4.768 4.740 -0.001 0.000 0.246 53 N C -0.037 175.484 175.510 0.018 0.000 1.246 53 N CA 0.520 53.571 53.050 0.001 0.000 0.879 53 N CB 0.939 39.425 38.487 -0.001 0.000 1.098 53 N HN 0.571 nan 8.380 nan 0.000 0.444 54 T N -1.188 113.391 114.554 0.041 0.000 2.769 54 T HA 0.388 4.737 4.350 -0.001 0.000 0.306 54 T C -1.404 173.341 174.700 0.075 0.000 1.400 54 T CA -0.604 61.528 62.100 0.052 0.000 1.007 54 T CB 1.141 70.041 68.868 0.054 0.000 1.392 54 T HN 0.348 nan 8.240 nan 0.000 0.500 55 S N 1.170 116.906 115.700 0.060 0.000 2.482 55 S HA 0.813 5.282 4.470 -0.001 0.000 0.303 55 S C -1.396 173.238 174.600 0.056 0.000 1.091 55 S CA -0.420 57.818 58.200 0.064 0.000 1.057 55 S CB 0.980 64.204 63.200 0.039 0.000 1.031 55 S HN 0.586 nan 8.310 nan 0.000 0.485 56 V N 5.051 125.011 119.914 0.077 0.000 2.686 56 V HA 0.506 4.625 4.120 -0.001 0.000 0.306 56 V C -0.853 175.260 176.094 0.031 0.000 1.065 56 V CA -0.834 61.484 62.300 0.030 0.000 0.894 56 V CB 1.780 33.610 31.823 0.011 0.000 1.004 56 V HN 0.842 nan 8.190 nan 0.000 0.424 57 L N 4.745 125.967 121.223 -0.002 0.000 2.276 57 L HA 0.880 5.220 4.340 -0.001 0.000 0.286 57 L C 0.476 177.344 176.870 -0.002 0.000 1.061 57 L CA 0.862 55.704 54.840 0.003 0.000 0.807 57 L CB 0.841 42.897 42.059 -0.004 0.000 1.177 57 L HN 0.762 nan 8.230 nan 0.000 0.429 58 G N 2.532 111.344 108.800 0.020 0.000 3.211 58 G HA2 0.580 4.539 3.960 -0.001 0.000 0.262 58 G HA3 0.580 4.539 3.960 -0.001 0.000 0.262 58 G C 0.302 175.215 174.900 0.021 0.000 1.352 58 G CA -0.110 45.008 45.100 0.030 0.000 1.004 58 G HN 0.847 nan 8.290 nan 0.000 0.559 59 A N -0.727 122.108 122.820 0.024 0.000 1.858 59 A HA 0.211 4.531 4.320 -0.001 0.000 0.216 59 A C 2.069 179.662 177.584 0.017 0.000 1.190 59 A CA 2.124 54.170 52.037 0.014 0.000 0.617 59 A CB -0.973 18.033 19.000 0.010 0.000 0.827 59 A HN 1.457 nan 8.150 nan 0.000 0.443 60 G N -0.722 108.093 108.800 0.025 0.000 3.574 60 G HA2 0.520 4.479 3.960 -0.001 0.000 0.262 60 G HA3 0.520 4.479 3.960 -0.001 0.000 0.262 60 G C 0.761 175.666 174.900 0.008 0.000 1.231 60 G CA 0.557 45.667 45.100 0.017 0.000 1.608 60 G HN 1.557 nan 8.290 nan 0.000 0.628 61 G N -0.167 108.639 108.800 0.010 0.000 2.725 61 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.220 61 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.220 61 G C -0.174 174.732 174.900 0.011 0.000 1.357 61 G CA -0.373 44.732 45.100 0.008 0.000 0.866 61 G HN 0.746 nan 8.290 nan 0.000 0.548 62 Q N -0.347 119.461 119.800 0.012 0.000 2.337 62 Q HA 0.578 4.917 4.340 -0.001 0.000 0.270 62 Q C 0.433 176.445 176.000 0.020 0.000 1.002 62 Q CA 1.032 56.847 55.803 0.021 0.000 0.888 62 Q CB 0.907 29.656 28.738 0.018 0.000 1.222 62 Q HN 1.022 nan 8.270 nan 0.000 0.400 63 T N 3.029 117.610 114.554 0.045 0.000 2.841 63 T HA 0.287 4.637 4.350 -0.001 0.000 0.285 63 T C -0.031 174.729 174.700 0.101 0.000 0.991 63 T CA -0.578 61.550 62.100 0.047 0.000 0.966 63 T CB 0.786 69.634 68.868 -0.035 0.000 0.962 63 T HN 0.677 nan 8.240 nan 0.000 0.438 64 Q N 2.631 122.479 119.800 0.081 0.000 2.384 64 Q HA 0.119 4.459 4.340 -0.001 0.000 0.207 64 Q C 0.263 176.309 176.000 0.077 0.000 0.904 64 Q CA 0.594 56.442 55.803 0.075 0.000 0.933 64 Q CB 0.595 29.360 28.738 0.045 0.000 1.077 64 Q HN 0.895 nan 8.270 nan 0.000 0.522 65 D N -2.474 117.983 120.400 0.095 0.000 2.520 65 D HA 0.007 4.647 4.640 -0.001 0.000 0.223 65 D C 1.237 177.518 176.300 -0.031 0.000 1.186 65 D CA -0.125 53.896 54.000 0.035 0.000 0.821 65 D CB -0.335 40.463 40.800 -0.003 0.000 1.072 65 D HN 0.156 nan 8.370 nan 0.000 0.518 66 H N -0.559 118.382 119.070 -0.214 0.000 2.428 66 H HA 0.103 4.659 4.556 -0.001 0.000 0.296 66 H C -0.187 174.669 175.328 -0.786 0.000 1.062 66 H CA 0.697 56.405 56.048 -0.567 0.000 1.350 66 H CB 0.295 29.607 29.762 -0.751 0.000 1.403 66 H HN 0.152 nan 8.280 nan 0.000 0.533 67 F N 0.570 120.561 119.950 0.069 0.000 2.532 67 F HA 0.392 4.919 4.527 -0.001 0.000 0.321 67 F C 0.246 176.039 175.800 -0.011 0.000 1.089 67 F CA -0.907 57.106 58.000 0.023 0.000 0.926 67 F CB 1.960 40.990 39.000 0.050 0.000 1.168 67 F HN -0.294 nan 8.300 nan 0.000 0.459 68 K N 1.548 122.024 120.400 0.125 0.000 2.306 68 K HA 0.662 4.981 4.320 -0.001 0.000 0.236 68 K C -1.629 174.999 176.600 0.046 0.000 1.013 68 K CA -1.198 55.113 56.287 0.040 0.000 0.857 68 K CB 2.282 34.747 32.500 -0.059 0.000 1.214 68 K HN 0.284 nan 8.250 nan 0.000 0.449 69 L N 1.409 122.636 121.223 0.006 0.000 2.325 69 L HA 0.256 4.596 4.340 -0.001 0.000 0.278 69 L C 0.298 177.148 176.870 -0.033 0.000 1.023 69 L CA -0.041 54.803 54.840 0.006 0.000 0.811 69 L CB 1.390 43.456 42.059 0.011 0.000 1.249 69 L HN 0.794 nan 8.230 nan 0.000 0.431 70 T N -0.197 114.353 114.554 -0.006 0.000 2.856 70 T HA 0.168 4.518 4.350 -0.001 0.000 0.306 70 T C 0.997 175.705 174.700 0.013 0.000 1.062 70 T CA -0.140 61.962 62.100 0.002 0.000 1.083 70 T CB 0.403 69.339 68.868 0.113 0.000 0.984 70 T HN 0.584 nan 8.240 nan 0.000 0.542 71 S N 0.906 116.618 115.700 0.021 0.000 2.483 71 S HA 0.280 4.749 4.470 -0.001 0.000 0.221 71 S C 0.520 175.146 174.600 0.043 0.000 1.030 71 S CA -0.210 58.005 58.200 0.025 0.000 0.925 71 S CB -0.197 63.012 63.200 0.015 0.000 0.795 71 S HN 0.559 nan 8.310 nan 0.000 0.511 72 L N 1.521 122.787 121.223 0.071 0.000 2.333 72 L HA 0.509 4.848 4.340 -0.001 0.000 0.269 72 L C -2.736 174.177 176.870 0.071 0.000 1.010 72 L CA -2.808 52.071 54.840 0.065 0.000 0.818 72 L CB 1.253 43.355 42.059 0.071 0.000 1.306 72 L HN -0.166 nan 8.230 nan 0.000 0.430 73 P HA -0.007 nan 4.420 nan 0.000 0.267 73 P C -1.111 176.216 177.300 0.046 0.000 1.195 73 P CA -0.040 63.086 63.100 0.043 0.000 0.773 73 P CB 0.485 32.201 31.700 0.026 0.000 0.837 74 V N 3.543 123.482 119.914 0.041 0.000 2.495 74 V HA 0.345 4.464 4.120 -0.001 0.000 0.298 74 V C 0.099 176.195 176.094 0.003 0.000 1.031 74 V CA -0.612 61.703 62.300 0.023 0.000 0.871 74 V CB 1.430 33.279 31.823 0.043 0.000 0.988 74 V HN 0.307 nan 8.190 nan 0.000 0.432 75 L N 5.660 126.873 121.223 -0.016 0.000 2.309 75 L HA 0.656 4.995 4.340 -0.001 0.000 0.282 75 L C -0.686 176.165 176.870 -0.031 0.000 1.036 75 L CA -0.436 54.392 54.840 -0.021 0.000 0.806 75 L CB 1.680 43.725 42.059 -0.023 0.000 1.220 75 L HN 0.481 nan 8.230 nan 0.000 0.429 76 I N 3.082 123.632 120.570 -0.032 0.000 2.498 76 I HA 0.423 4.593 4.170 -0.001 0.000 0.290 76 I C -0.290 175.789 176.117 -0.064 0.000 1.032 76 I CA -0.571 60.703 61.300 -0.043 0.000 1.073 76 I CB 2.195 40.176 38.000 -0.031 0.000 1.251 76 I HN 0.534 nan 8.210 nan 0.000 0.426 77 R N 6.401 126.855 120.500 -0.076 0.000 2.343 77 R HA 0.641 4.981 4.340 -0.001 0.000 0.320 77 R C -1.005 175.206 176.300 -0.148 0.000 0.956 77 R CA -0.760 55.276 56.100 -0.108 0.000 0.836 77 R CB 1.755 32.004 30.300 -0.084 0.000 1.151 77 R HN 0.493 nan 8.270 nan 0.000 0.450 78 L N 4.146 125.213 121.223 -0.259 0.000 2.399 78 L HA 0.337 4.677 4.340 -0.001 0.000 0.265 78 L C -1.395 175.226 176.870 -0.414 0.000 1.089 78 L CA -2.175 52.432 54.840 -0.388 0.000 0.802 78 L CB 1.125 42.759 42.059 -0.708 0.000 1.180 78 L HN 0.305 nan 8.230 nan 0.000 0.454 79 P HA -0.156 nan 4.420 nan 0.000 0.218 79 P C 0.694 177.960 177.300 -0.057 0.000 1.149 79 P CA 1.340 64.387 63.100 -0.088 0.000 0.817 79 P CB 0.058 31.800 31.700 0.069 0.000 0.785 80 F N -2.827 117.124 119.950 0.002 0.000 2.660 80 F HA 0.469 4.996 4.527 -0.001 0.000 0.297 80 F C 0.431 176.231 175.800 0.001 0.000 1.132 80 F CA -0.701 57.300 58.000 0.001 0.000 1.372 80 F CB -0.053 38.948 39.000 0.001 0.000 1.003 80 F HN -0.378 nan 8.300 nan 0.000 0.524 81 R N 0.494 120.840 120.500 -0.256 0.000 2.604 81 R HA 0.262 4.601 4.340 -0.001 0.000 0.281 81 R C 0.591 176.818 176.300 -0.121 0.000 1.020 81 R CA 0.360 56.353 56.100 -0.177 0.000 0.899 81 R CB 1.918 32.025 30.300 -0.321 0.000 1.205 81 R HN 0.269 nan 8.270 nan 0.000 0.450 82 T N -2.331 112.188 114.554 -0.057 0.000 2.939 82 T HA 0.005 4.355 4.350 -0.001 0.000 0.254 82 T C 0.875 175.548 174.700 -0.046 0.000 1.041 82 T CA 0.605 62.679 62.100 -0.043 0.000 1.142 82 T CB -0.072 68.784 68.868 -0.018 0.000 0.874 82 T HN 0.437 nan 8.240 nan 0.000 0.452 83 T N 5.243 119.773 114.554 -0.040 0.000 2.888 83 T HA 0.325 4.674 4.350 -0.001 0.000 0.301 83 T C -2.353 172.316 174.700 -0.052 0.000 1.001 83 T CA -0.981 61.098 62.100 -0.035 0.000 1.147 83 T CB 0.747 69.602 68.868 -0.022 0.000 0.931 83 T HN 0.306 nan 8.240 nan 0.000 0.541 84 P HA 0.324 nan 4.420 nan 0.000 0.277 84 P C -0.308 176.970 177.300 -0.037 0.000 1.240 84 P CA -0.582 62.489 63.100 -0.049 0.000 0.798 84 P CB 0.715 32.393 31.700 -0.036 0.000 0.979 85 I N 1.536 122.082 120.570 -0.040 0.000 2.529 85 I HA 0.114 4.284 4.170 -0.001 0.000 0.284 85 I C 0.234 176.342 176.117 -0.015 0.000 1.082 85 I CA -0.329 60.957 61.300 -0.023 0.000 1.406 85 I CB 0.782 38.769 38.000 -0.022 0.000 1.405 85 I HN 0.018 nan 8.210 nan 0.000 0.548 86 V N 7.740 127.651 119.914 -0.005 0.000 2.376 86 V HA 0.359 4.478 4.120 -0.001 0.000 0.287 86 V C -0.020 176.079 176.094 0.008 0.000 1.015 86 V CA -0.569 61.732 62.300 0.000 0.000 0.834 86 V CB 1.396 33.219 31.823 0.001 0.000 1.001 86 V HN 0.459 nan 8.190 nan 0.000 0.428 87 L N 4.039 125.270 121.223 0.013 0.000 2.275 87 L HA 0.355 4.694 4.340 -0.001 0.000 0.288 87 L C 1.582 178.467 176.870 0.024 0.000 1.046 87 L CA -0.186 54.666 54.840 0.020 0.000 0.805 87 L CB 1.645 43.720 42.059 0.027 0.000 1.193 87 L HN 0.628 nan 8.230 nan 0.000 0.426 88 T N 0.480 115.047 114.554 0.021 0.000 2.746 88 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 88 T C 0.743 175.460 174.700 0.030 0.000 1.039 88 T CA 1.505 63.619 62.100 0.022 0.000 1.142 88 T CB 0.017 68.895 68.868 0.017 0.000 0.866 88 T HN 0.787 nan 8.240 nan 0.000 0.444 89 S N -0.591 115.128 115.700 0.031 0.000 2.638 89 S HA 0.696 5.165 4.470 -0.001 0.000 0.274 89 S C -0.682 173.945 174.600 0.044 0.000 1.157 89 S CA -0.894 57.331 58.200 0.041 0.000 0.826 89 S CB 1.891 65.110 63.200 0.031 0.000 1.139 89 S HN 0.702 nan 8.310 nan 0.000 0.474 90 C N 0.066 119.402 119.300 0.060 0.000 3.314 90 C HA 0.788 5.248 4.460 -0.001 0.000 0.344 90 C C -1.185 173.848 174.990 0.072 0.000 1.461 90 C CA -1.138 57.916 59.018 0.059 0.000 1.249 90 C CB -0.448 27.333 27.740 0.068 0.000 1.632 90 C HN 1.018 nan 8.230 nan 0.000 0.452 91 L N 1.269 122.536 121.223 0.073 0.000 2.399 91 L HA 0.729 5.068 4.340 -0.001 0.000 0.266 91 L C -0.396 176.591 176.870 0.194 0.000 1.114 91 L CA -0.513 54.393 54.840 0.109 0.000 0.804 91 L CB 1.473 43.545 42.059 0.021 0.000 1.146 91 L HN 0.622 nan 8.230 nan 0.000 0.451 92 V N 0.864 120.911 119.914 0.221 0.000 2.483 92 V HA 0.175 4.294 4.120 -0.001 0.000 0.297 92 V C -0.628 175.587 176.094 0.201 0.000 1.027 92 V CA -0.661 61.745 62.300 0.178 0.000 0.855 92 V CB 1.779 33.580 31.823 -0.036 0.000 0.995 92 V HN 0.634 nan 8.190 nan 0.000 0.424 93 D N 3.479 123.993 120.400 0.189 0.000 2.336 93 D HA 0.132 4.771 4.640 -0.001 0.000 0.249 93 D C 1.334 177.520 176.300 -0.191 0.000 1.213 93 D CA 0.250 54.218 54.000 -0.053 0.000 0.870 93 D CB 1.746 42.553 40.800 0.012 0.000 1.076 93 D HN 0.707 nan 8.370 nan 0.000 0.483 94 T N 0.818 115.185 114.554 -0.312 0.000 3.081 94 T HA 0.092 4.441 4.350 -0.001 0.000 0.255 94 T C 1.362 175.870 174.700 -0.319 0.000 1.113 94 T CA 0.570 62.514 62.100 -0.259 0.000 1.082 94 T CB 0.315 69.040 68.868 -0.238 0.000 0.939 94 T HN 0.270 nan 8.240 nan 0.000 0.506 95 K N 0.508 120.627 120.400 -0.469 0.000 2.312 95 K HA 0.279 4.598 4.320 -0.001 0.000 0.206 95 K C 1.252 177.580 176.600 -0.453 0.000 1.121 95 K CA 0.152 56.142 56.287 -0.494 0.000 0.923 95 K CB 0.526 32.590 32.500 -0.727 0.000 1.162 95 K HN 0.105 nan 8.250 nan 0.000 0.478 96 N N 1.349 119.663 118.700 -0.644 0.000 2.187 96 N HA 0.065 4.805 4.740 -0.001 0.000 0.212 96 N C -0.730 174.517 175.510 -0.438 0.000 1.152 96 N CA 0.106 52.770 53.050 -0.644 0.000 0.872 96 N CB 0.711 38.478 38.487 -1.201 0.000 1.025 96 N HN 0.136 nan 8.380 nan 0.000 0.514 97 N N 1.031 119.560 118.700 -0.284 0.000 2.708 97 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 97 N C -0.739 174.857 175.510 0.143 0.000 1.017 97 N CA 0.762 53.783 53.050 -0.049 0.000 0.742 97 N CB -0.822 37.659 38.487 -0.011 0.000 0.943 97 N HN 0.360 nan 8.380 nan 0.000 0.539 98 W N 0.444 121.789 121.300 0.076 0.000 2.137 98 W HA 0.426 5.086 4.660 -0.000 0.000 0.344 98 W C 0.731 177.313 176.519 0.106 0.000 1.286 98 W CA -0.943 56.461 57.345 0.099 0.000 1.240 98 W CB 0.238 29.785 29.460 0.145 0.000 1.141 98 W HN 0.179 nan 8.180 nan 0.000 0.579 99 A N 3.713 126.727 122.820 0.323 0.000 2.357 99 A HA 0.772 5.092 4.320 -0.001 0.000 0.295 99 A C -1.222 176.450 177.584 0.146 0.000 1.121 99 A CA -0.613 51.546 52.037 0.203 0.000 0.742 99 A CB 0.507 19.589 19.000 0.137 0.000 1.181 99 A HN 0.490 nan 8.150 nan 0.000 0.454 100 I N 3.602 124.253 120.570 0.135 0.000 2.499 100 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 100 I C -0.848 175.306 176.117 0.061 0.000 1.048 100 I CA -0.633 60.716 61.300 0.081 0.000 1.062 100 I CB 1.951 39.996 38.000 0.076 0.000 1.238 100 I HN 0.414 nan 8.210 nan 0.000 0.426 101 I N 5.351 125.948 120.570 0.045 0.000 2.301 101 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 101 I C 0.909 177.043 176.117 0.028 0.000 1.046 101 I CA 0.217 61.540 61.300 0.039 0.000 1.282 101 I CB 0.511 38.537 38.000 0.043 0.000 1.409 101 I HN 0.665 nan 8.210 nan 0.000 0.484 102 G N 6.211 115.024 108.800 0.022 0.000 2.583 102 G HA2 0.355 4.314 3.960 -0.001 0.000 0.280 102 G HA3 0.355 4.314 3.960 -0.001 0.000 0.280 102 G C 0.891 175.799 174.900 0.014 0.000 1.376 102 G CA -0.461 44.646 45.100 0.011 0.000 1.043 102 G HN 0.543 nan 8.290 nan 0.000 0.538 103 R N -0.204 120.300 120.500 0.007 0.000 2.148 103 R HA -0.061 4.279 4.340 -0.001 0.000 0.223 103 R C 2.169 178.477 176.300 0.013 0.000 1.088 103 R CA 1.416 57.523 56.100 0.011 0.000 0.985 103 R CB -0.096 30.207 30.300 0.005 0.000 0.880 103 R HN 0.705 nan 8.270 nan 0.000 0.451 104 D N 0.922 121.328 120.400 0.010 0.000 2.104 104 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 104 D C 1.672 177.982 176.300 0.016 0.000 0.994 104 D CA 1.607 55.615 54.000 0.012 0.000 0.830 104 D CB -0.411 40.395 40.800 0.010 0.000 0.959 104 D HN 0.156 nan 8.370 nan 0.000 0.452 105 A N 0.520 123.351 122.820 0.019 0.000 1.897 105 A HA 0.060 4.379 4.320 -0.001 0.000 0.215 105 A C 2.573 180.176 177.584 0.032 0.000 1.181 105 A CA 0.909 52.959 52.037 0.022 0.000 0.620 105 A CB -0.859 18.155 19.000 0.023 0.000 0.821 105 A HN 0.250 nan 8.150 nan 0.000 0.443 106 L N -0.588 120.657 121.223 0.036 0.000 2.131 106 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 106 L C 2.818 179.714 176.870 0.042 0.000 1.092 106 L CA 1.699 56.568 54.840 0.048 0.000 0.759 106 L CB -0.497 41.588 42.059 0.043 0.000 0.903 106 L HN 0.589 nan 8.230 nan 0.000 0.435 107 Q N 0.143 119.961 119.800 0.030 0.000 2.061 107 Q HA -0.273 4.066 4.340 -0.001 0.000 0.204 107 Q C 2.191 178.208 176.000 0.028 0.000 0.984 107 Q CA 1.760 57.578 55.803 0.026 0.000 0.846 107 Q CB -0.025 28.724 28.738 0.019 0.000 0.902 107 Q HN 0.558 nan 8.270 nan 0.000 0.421 108 Q N -0.974 118.842 119.800 0.026 0.000 2.291 108 Q HA -0.109 4.230 4.340 -0.001 0.000 0.205 108 Q C 1.911 177.932 176.000 0.034 0.000 0.970 108 Q CA 1.055 56.873 55.803 0.024 0.000 0.876 108 Q CB 0.164 28.911 28.738 0.015 0.000 0.935 108 Q HN 0.483 nan 8.270 nan 0.000 0.455 109 C N 0.412 119.743 119.300 0.053 0.000 2.626 109 C HA 0.069 4.529 4.460 -0.001 0.000 0.266 109 C C 0.476 175.516 174.990 0.083 0.000 1.317 109 C CA -0.266 58.805 59.018 0.089 0.000 1.716 109 C CB -0.890 26.940 27.740 0.151 0.000 1.819 109 C HN 0.550 nan 8.230 nan 0.000 0.578 110 Q N -0.337 119.496 119.800 0.054 0.000 2.475 110 Q HA -0.161 4.179 4.340 -0.001 0.000 0.280 110 Q C 0.546 176.571 176.000 0.040 0.000 1.234 110 Q CA 0.389 56.217 55.803 0.041 0.000 0.873 110 Q CB -1.859 26.899 28.738 0.034 0.000 1.256 110 Q HN 0.821 nan 8.270 nan 0.000 0.475 111 G N 0.330 109.159 108.800 0.049 0.000 2.491 111 G HA2 0.456 4.415 3.960 -0.001 0.000 0.242 111 G HA3 0.456 4.415 3.960 -0.001 0.000 0.242 111 G C 0.212 175.131 174.900 0.032 0.000 1.266 111 G CA 0.209 45.335 45.100 0.043 0.000 0.844 111 G HN 0.531 nan 8.290 nan 0.000 0.571 112 V N 0.455 120.386 119.914 0.028 0.000 3.040 112 V HA 0.745 4.864 4.120 -0.001 0.000 0.312 112 V C -0.310 175.815 176.094 0.051 0.000 1.115 112 V CA -1.377 60.946 62.300 0.038 0.000 0.998 112 V CB 1.814 33.661 31.823 0.040 0.000 1.042 112 V HN 0.619 nan 8.190 nan 0.000 0.433 113 L N 2.803 124.062 121.223 0.059 0.000 2.325 113 L HA 0.599 4.939 4.340 -0.001 0.000 0.279 113 L C -1.238 175.710 176.870 0.131 0.000 1.054 113 L CA -0.650 54.231 54.840 0.068 0.000 0.804 113 L CB 1.683 43.761 42.059 0.031 0.000 1.200 113 L HN 0.888 nan 8.230 nan 0.000 0.436 114 Y N 4.137 124.428 120.300 -0.014 0.000 2.373 114 Y HA 0.568 5.117 4.550 -0.001 0.000 0.336 114 Y C -1.620 174.272 175.900 -0.013 0.000 0.979 114 Y CA -1.020 57.072 58.100 -0.013 0.000 1.080 114 Y CB 1.334 39.784 38.460 -0.016 0.000 1.190 114 Y HN 0.314 nan 8.280 nan 0.000 0.446 115 L N 8.774 129.614 121.223 -0.639 0.000 2.343 115 L HA 0.568 4.908 4.340 -0.001 0.000 0.278 115 L C -1.890 174.491 176.870 -0.816 0.000 0.996 115 L CA -1.753 52.755 54.840 -0.553 0.000 0.831 115 L CB 0.840 42.744 42.059 -0.260 0.000 1.232 115 L HN 0.642 nan 8.230 nan 0.000 0.413 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.797 63.100 -0.505 0.000 0.800 116 P CB 0.000 31.596 31.700 -0.174 0.000 0.726