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 1o4t_1_B DATA FIRST_RESID 7 DATA SEQUENCE MVVRSSEITP ERISNMRGGK GEVEMAHLLS KEAMHNKARL FARMKLPPGS DATA SEQUENCE SVGLHKHEGE FEIYYILLGE GVFHDNGKDV PIKAGDVCFT DSGESHSIEN DATA SEQUENCE TGNTDLEFLA VIILL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.296 176.300 -0.006 0.000 1.140 7 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 7 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 8 V N 2.077 121.991 119.914 -0.001 0.000 2.495 8 V HA 0.753 4.880 4.120 0.011 0.000 0.298 8 V C -0.735 175.365 176.094 0.010 0.000 1.031 8 V CA -0.685 61.617 62.300 0.004 0.000 0.871 8 V CB 1.993 33.819 31.823 0.005 0.000 0.988 8 V HN 0.693 nan 8.190 nan 0.000 0.432 9 V N 5.138 125.063 119.914 0.019 0.000 2.409 9 V HA 0.485 4.612 4.120 0.011 0.000 0.291 9 V C 0.089 176.202 176.094 0.033 0.000 1.020 9 V CA -0.760 61.557 62.300 0.028 0.000 0.848 9 V CB 1.685 33.533 31.823 0.042 0.000 0.990 9 V HN 0.858 nan 8.190 nan 0.000 0.430 10 R N 3.268 123.784 120.500 0.026 0.000 2.205 10 R HA 0.311 4.658 4.340 0.011 0.000 0.342 10 R C 1.241 177.555 176.300 0.023 0.000 1.058 10 R CA 0.012 56.126 56.100 0.023 0.000 0.904 10 R CB 0.785 31.095 30.300 0.016 0.000 1.089 10 R HN 0.797 nan 8.270 nan 0.000 0.471 11 S N 1.554 117.270 115.700 0.027 0.000 2.381 11 S HA -0.258 4.218 4.470 0.011 0.000 0.230 11 S C 1.757 176.361 174.600 0.007 0.000 1.052 11 S CA 2.271 60.482 58.200 0.018 0.000 1.068 11 S CB -0.163 63.044 63.200 0.011 0.000 0.918 11 S HN 0.869 nan 8.310 nan 0.000 0.448 12 S N 0.931 116.634 115.700 0.006 0.000 2.442 12 S HA -0.041 4.436 4.470 0.011 0.000 0.236 12 S C 1.240 175.841 174.600 0.002 0.000 1.007 12 S CA 0.862 59.063 58.200 0.001 0.000 0.965 12 S CB -0.342 62.860 63.200 0.002 0.000 0.773 12 S HN 0.612 nan 8.310 nan 0.000 0.504 13 E N 0.228 120.432 120.200 0.007 0.000 2.474 13 E HA 0.322 4.678 4.350 0.011 0.000 0.195 13 E C -0.309 176.298 176.600 0.010 0.000 1.039 13 E CA -0.167 56.237 56.400 0.008 0.000 0.881 13 E CB 0.208 29.913 29.700 0.009 0.000 0.970 13 E HN 0.590 nan 8.360 nan 0.000 0.486 14 I N 1.572 122.149 120.570 0.012 0.000 2.365 14 I HA 0.065 4.241 4.170 0.011 0.000 0.291 14 I C 0.224 176.347 176.117 0.011 0.000 1.004 14 I CA -0.296 61.015 61.300 0.018 0.000 1.311 14 I CB 1.594 39.611 38.000 0.028 0.000 1.401 14 I HN -0.177 nan 8.210 nan 0.000 0.491 15 T N 7.874 122.437 114.554 0.014 0.000 2.752 15 T HA 0.206 4.563 4.350 0.011 0.000 0.295 15 T C -2.036 172.673 174.700 0.014 0.000 0.923 15 T CA -0.874 61.232 62.100 0.009 0.000 1.112 15 T CB 0.134 69.008 68.868 0.009 0.000 0.884 15 T HN 0.403 nan 8.240 nan 0.000 0.525 16 P HA 0.160 nan 4.420 nan 0.000 0.272 16 P C -0.305 176.997 177.300 0.004 0.000 1.230 16 P CA -0.577 62.515 63.100 -0.013 0.000 0.788 16 P CB 0.657 32.330 31.700 -0.045 0.000 0.949 17 E N 1.721 121.930 120.200 0.015 0.000 2.200 17 E HA 0.328 4.684 4.350 0.011 0.000 0.283 17 E C -0.510 176.084 176.600 -0.010 0.000 1.015 17 E CA -0.894 55.518 56.400 0.020 0.000 0.819 17 E CB 0.840 30.580 29.700 0.066 0.000 1.081 17 E HN 0.247 nan 8.360 nan 0.000 0.397 18 R N 3.204 123.698 120.500 -0.009 0.000 2.340 18 R HA 0.372 4.719 4.340 0.011 0.000 0.300 18 R C -0.427 175.865 176.300 -0.013 0.000 1.069 18 R CA -0.049 56.040 56.100 -0.018 0.000 0.984 18 R CB 0.652 30.944 30.300 -0.014 0.000 1.003 18 R HN 0.583 nan 8.270 nan 0.000 0.459 19 I N 1.951 122.509 120.570 -0.020 0.000 2.439 19 I HA 0.196 4.373 4.170 0.011 0.000 0.285 19 I C -0.450 175.659 176.117 -0.014 0.000 1.021 19 I CA -0.501 60.790 61.300 -0.015 0.000 1.091 19 I CB 2.201 40.189 38.000 -0.020 0.000 1.242 19 I HN 0.541 nan 8.210 nan 0.000 0.439 20 S N 4.277 119.972 115.700 -0.009 0.000 2.537 20 S HA 0.280 4.757 4.470 0.011 0.000 0.275 20 S C 0.179 174.775 174.600 -0.006 0.000 1.272 20 S CA -0.561 57.634 58.200 -0.007 0.000 1.050 20 S CB 0.589 63.785 63.200 -0.005 0.000 0.961 20 S HN 0.796 nan 8.310 nan 0.000 0.496 21 N N 0.483 119.181 118.700 -0.003 0.000 2.714 21 N HA -0.196 4.551 4.740 0.011 0.000 0.253 21 N C -0.409 175.099 175.510 -0.003 0.000 1.024 21 N CA 0.309 53.359 53.050 -0.001 0.000 0.726 21 N CB -1.114 37.372 38.487 -0.001 0.000 0.908 21 N HN 0.707 nan 8.380 nan 0.000 0.542 22 M N 1.431 121.029 119.600 -0.003 0.000 2.269 22 M HA 0.062 4.549 4.480 0.011 0.000 0.350 22 M C 0.212 176.503 176.300 -0.014 0.000 1.429 22 M CA 0.161 55.453 55.300 -0.013 0.000 1.063 22 M CB 0.338 32.931 32.600 -0.012 0.000 1.841 22 M HN 0.226 nan 8.290 nan 0.000 0.455 23 R N 3.317 123.790 120.500 -0.045 0.000 3.405 23 R HA -0.195 4.152 4.340 0.011 0.000 0.258 23 R C 0.639 176.945 176.300 0.009 0.000 1.030 23 R CA 0.964 57.034 56.100 -0.050 0.000 0.691 23 R CB -3.161 27.056 30.300 -0.139 0.000 1.093 23 R HN 1.269 nan 8.270 nan 0.000 0.448 24 G N -2.094 106.709 108.800 0.004 0.000 2.153 24 G HA2 -0.287 3.680 3.960 0.011 0.000 0.252 24 G HA3 -0.287 3.680 3.960 0.011 0.000 0.252 24 G C 0.687 175.596 174.900 0.015 0.000 0.994 24 G CA 0.829 45.934 45.100 0.010 0.000 0.698 24 G HN 0.895 nan 8.290 nan 0.000 0.521 25 G N -0.716 108.096 108.800 0.021 0.000 2.553 25 G HA2 0.540 4.506 3.960 0.011 0.000 0.278 25 G HA3 0.540 4.506 3.960 0.011 0.000 0.278 25 G C 0.165 175.072 174.900 0.012 0.000 1.349 25 G CA -0.419 44.695 45.100 0.023 0.000 1.037 25 G HN 0.465 nan 8.290 nan 0.000 0.508 26 K N -0.146 120.261 120.400 0.013 0.000 2.130 26 K HA 0.540 4.867 4.320 0.011 0.000 0.268 26 K C 0.708 177.313 176.600 0.008 0.000 0.983 26 K CA 0.296 56.588 56.287 0.008 0.000 0.893 26 K CB 1.324 33.828 32.500 0.007 0.000 1.066 26 K HN 1.036 nan 8.250 nan 0.000 0.450 27 G N 1.777 110.580 108.800 0.004 0.000 2.645 27 G HA2 -0.323 3.644 3.960 0.011 0.000 0.246 27 G HA3 -0.323 3.644 3.960 0.011 0.000 0.246 27 G C -0.807 174.092 174.900 -0.002 0.000 1.322 27 G CA -0.104 44.996 45.100 0.001 0.000 0.898 27 G HN 0.746 nan 8.290 nan 0.000 0.573 28 E N -0.889 119.307 120.200 -0.005 0.000 2.165 28 E HA 0.568 4.925 4.350 0.011 0.000 0.266 28 E C 0.353 176.943 176.600 -0.018 0.000 0.889 28 E CA -0.615 55.779 56.400 -0.011 0.000 0.756 28 E CB 1.602 31.295 29.700 -0.011 0.000 1.131 28 E HN 1.343 nan 8.360 nan 0.000 0.411 29 V N 0.892 120.790 119.914 -0.026 0.000 3.193 29 V HA 0.630 4.757 4.120 0.011 0.000 0.320 29 V C -0.458 175.598 176.094 -0.064 0.000 1.112 29 V CA -0.662 61.610 62.300 -0.047 0.000 1.026 29 V CB 1.702 33.494 31.823 -0.052 0.000 1.128 29 V HN 0.781 nan 8.190 nan 0.000 0.452 30 E N 1.737 121.879 120.200 -0.096 0.000 2.210 30 E HA 0.547 4.903 4.350 0.011 0.000 0.266 30 E C -1.131 175.373 176.600 -0.161 0.000 0.883 30 E CA -0.556 55.782 56.400 -0.103 0.000 0.761 30 E CB 2.205 31.852 29.700 -0.089 0.000 1.156 30 E HN 0.818 nan 8.360 nan 0.000 0.412 31 M N 2.535 122.041 119.600 -0.155 0.000 2.190 31 M HA 0.574 5.061 4.480 0.011 0.000 0.312 31 M C -1.717 174.452 176.300 -0.219 0.000 0.990 31 M CA -0.560 54.595 55.300 -0.242 0.000 0.927 31 M CB 1.376 33.810 32.600 -0.278 0.000 1.571 31 M HN 0.591 nan 8.290 nan 0.000 0.427 32 A N 4.807 127.491 122.820 -0.227 0.000 2.256 32 A HA 0.463 4.790 4.320 0.011 0.000 0.317 32 A C -0.894 176.598 177.584 -0.153 0.000 1.318 32 A CA -0.587 51.374 52.037 -0.128 0.000 0.894 32 A CB 0.178 19.132 19.000 -0.075 0.000 1.165 32 A HN 0.911 nan 8.150 nan 0.000 0.525 33 H N 3.543 122.606 119.070 -0.011 0.000 2.819 33 H HA 0.175 4.737 4.556 0.010 0.000 0.303 33 H C 0.440 175.800 175.328 0.053 0.000 1.058 33 H CA 0.313 56.374 56.048 0.021 0.000 1.471 33 H CB 1.259 31.035 29.762 0.024 0.000 1.480 33 H HN 0.646 nan 8.280 nan 0.000 0.517 34 L N 3.045 124.389 121.223 0.202 0.000 2.316 34 L HA 0.206 4.553 4.340 0.011 0.000 0.207 34 L C 0.378 177.373 176.870 0.209 0.000 1.070 34 L CA 0.688 55.659 54.840 0.219 0.000 0.820 34 L CB 0.416 42.672 42.059 0.328 0.000 0.992 34 L HN 0.294 nan 8.230 nan 0.000 0.466 35 L N -0.770 120.596 121.223 0.239 0.000 2.409 35 L HA 0.360 4.707 4.340 0.011 0.000 0.262 35 L C -0.154 176.790 176.870 0.122 0.000 0.992 35 L CA -0.568 54.343 54.840 0.119 0.000 0.817 35 L CB 2.420 44.489 42.059 0.017 0.000 1.350 35 L HN -0.013 nan 8.230 nan 0.000 0.411 36 S N 0.388 116.124 115.700 0.059 0.000 2.617 36 S HA 0.227 4.704 4.470 0.011 0.000 0.269 36 S C 0.842 175.463 174.600 0.034 0.000 1.292 36 S CA -0.562 57.662 58.200 0.041 0.000 1.010 36 S CB 1.691 64.892 63.200 0.001 0.000 0.944 36 S HN 0.760 nan 8.310 nan 0.000 0.536 37 K N 0.948 121.369 120.400 0.035 0.000 2.074 37 K HA -0.217 4.110 4.320 0.011 0.000 0.209 37 K C 1.952 178.551 176.600 -0.001 0.000 1.048 37 K CA 1.947 58.250 56.287 0.027 0.000 0.926 37 K CB -0.305 32.210 32.500 0.026 0.000 0.713 37 K HN 0.800 nan 8.250 nan 0.000 0.444 38 E N -0.320 119.866 120.200 -0.024 0.000 2.049 38 E HA -0.227 4.129 4.350 0.011 0.000 0.198 38 E C 1.942 178.470 176.600 -0.120 0.000 1.007 38 E CA 1.284 57.646 56.400 -0.063 0.000 0.809 38 E CB -0.181 29.482 29.700 -0.061 0.000 0.749 38 E HN 0.495 nan 8.360 nan 0.000 0.450 39 A N 0.632 123.398 122.820 -0.091 0.000 2.019 39 A HA -0.131 4.196 4.320 0.011 0.000 0.219 39 A C 1.874 179.411 177.584 -0.079 0.000 1.164 39 A CA 1.198 53.169 52.037 -0.110 0.000 0.644 39 A CB -0.289 18.678 19.000 -0.055 0.000 0.805 39 A HN 0.188 nan 8.150 nan 0.000 0.449 40 M N -0.779 118.815 119.600 -0.011 0.000 2.551 40 M HA 0.152 4.639 4.480 0.011 0.000 0.252 40 M C -0.267 176.138 176.300 0.175 0.000 1.219 40 M CA 0.001 55.354 55.300 0.088 0.000 0.978 40 M CB -0.290 32.334 32.600 0.038 0.000 1.533 40 M HN 0.509 nan 8.290 nan 0.000 0.474 41 H N 0.458 119.521 119.070 -0.011 0.000 2.861 41 H HA -0.165 4.404 4.556 0.021 0.000 0.289 41 H C -0.024 175.303 175.328 -0.001 0.000 1.176 41 H CA 0.588 56.632 56.048 -0.006 0.000 1.146 41 H CB -1.794 27.965 29.762 -0.006 0.000 1.330 41 H HN 0.648 nan 8.280 nan 0.000 0.379 42 N N -0.779 117.964 118.700 0.071 0.000 2.741 42 N HA -0.170 4.577 4.740 0.011 0.000 0.251 42 N C 1.051 176.593 175.510 0.053 0.000 1.112 42 N CA 1.356 54.436 53.050 0.050 0.000 0.750 42 N CB -0.444 38.067 38.487 0.040 0.000 1.119 42 N HN 0.509 nan 8.380 nan 0.000 0.561 43 K N -0.369 120.068 120.400 0.063 0.000 2.284 43 K HA 0.303 4.630 4.320 0.011 0.000 0.198 43 K C 0.914 177.519 176.600 0.009 0.000 1.048 43 K CA 0.790 57.101 56.287 0.039 0.000 0.987 43 K CB 0.659 33.185 32.500 0.043 0.000 0.800 43 K HN 0.368 nan 8.250 nan 0.000 0.486 44 A N 1.135 123.967 122.820 0.019 0.000 2.435 44 A HA 0.502 4.829 4.320 0.011 0.000 0.304 44 A C 0.463 178.069 177.584 0.037 0.000 1.064 44 A CA -0.685 51.357 52.037 0.008 0.000 0.727 44 A CB 1.283 20.304 19.000 0.035 0.000 1.284 44 A HN 0.198 nan 8.150 nan 0.000 0.415 45 R N 0.623 121.146 120.500 0.039 0.000 2.365 45 R HA 0.510 4.857 4.340 0.011 0.000 0.223 45 R C -0.612 175.751 176.300 0.104 0.000 0.899 45 R CA 0.136 56.273 56.100 0.063 0.000 1.059 45 R CB 0.126 30.458 30.300 0.053 0.000 1.086 45 R HN 0.461 nan 8.270 nan 0.000 0.522 46 L N 0.183 121.481 121.223 0.126 0.000 2.526 46 L HA 0.481 4.828 4.340 0.011 0.000 0.263 46 L C -2.051 174.953 176.870 0.224 0.000 0.943 46 L CA -0.809 54.132 54.840 0.168 0.000 0.859 46 L CB 2.294 44.437 42.059 0.141 0.000 1.313 46 L HN 0.096 nan 8.230 nan 0.000 0.406 47 F N 4.970 124.962 119.950 0.069 0.000 2.949 47 F HA 0.827 5.361 4.527 0.012 0.000 0.376 47 F C -0.615 175.198 175.800 0.022 0.000 1.205 47 F CA -0.035 57.995 58.000 0.050 0.000 1.155 47 F CB 1.116 40.143 39.000 0.045 0.000 1.495 47 F HN 0.696 nan 8.300 nan 0.000 0.551 48 A N 5.029 127.682 122.820 -0.278 0.000 2.454 48 A HA 0.790 5.117 4.320 0.011 0.000 0.302 48 A C -1.290 176.081 177.584 -0.356 0.000 1.079 48 A CA -0.964 50.910 52.037 -0.272 0.000 0.731 48 A CB 1.668 20.486 19.000 -0.303 0.000 1.299 48 A HN 0.702 nan 8.150 nan 0.000 0.413 49 R N 2.353 122.671 120.500 -0.303 0.000 2.265 49 R HA 0.543 4.890 4.340 0.011 0.000 0.328 49 R C -0.981 175.084 176.300 -0.392 0.000 0.969 49 R CA -0.475 55.437 56.100 -0.313 0.000 0.832 49 R CB 0.547 30.731 30.300 -0.192 0.000 1.139 49 R HN 0.732 nan 8.270 nan 0.000 0.457 50 M N 3.369 122.593 119.600 -0.625 0.000 2.423 50 M HA 0.380 4.867 4.480 0.011 0.000 0.335 50 M C -0.361 175.594 176.300 -0.574 0.000 1.177 50 M CA -0.604 54.255 55.300 -0.735 0.000 1.038 50 M CB 1.604 33.356 32.600 -1.413 0.000 1.641 50 M HN 0.396 nan 8.290 nan 0.000 0.455 51 K N 3.133 123.321 120.400 -0.353 0.000 2.545 51 K HA 0.470 4.796 4.320 0.011 0.000 0.252 51 K C -2.192 174.334 176.600 -0.124 0.000 0.948 51 K CA -0.590 55.577 56.287 -0.200 0.000 0.827 51 K CB 1.416 33.837 32.500 -0.133 0.000 1.128 51 K HN 0.542 nan 8.250 nan 0.000 0.429 52 L N 6.638 127.828 121.223 -0.054 0.000 2.276 52 L HA 0.438 4.784 4.340 0.011 0.000 0.286 52 L C -2.246 174.627 176.870 0.004 0.000 1.024 52 L CA -1.930 52.910 54.840 0.001 0.000 0.826 52 L CB 1.261 43.362 42.059 0.072 0.000 1.211 52 L HN 0.465 nan 8.230 nan 0.000 0.422 53 P HA 0.183 nan 4.420 nan 0.000 0.272 53 P C -2.577 174.727 177.300 0.008 0.000 1.240 53 P CA -1.431 61.668 63.100 -0.001 0.000 0.791 53 P CB -0.192 31.505 31.700 -0.006 0.000 0.978 54 P HA 0.024 nan 4.420 nan 0.000 0.264 54 P C 1.013 178.319 177.300 0.009 0.000 1.183 54 P CA 1.647 64.753 63.100 0.010 0.000 0.763 54 P CB -0.147 31.557 31.700 0.007 0.000 0.807 55 G N 1.514 110.321 108.800 0.012 0.000 2.241 55 G HA2 -0.232 3.735 3.960 0.011 0.000 0.244 55 G HA3 -0.232 3.735 3.960 0.011 0.000 0.244 55 G C 0.515 175.422 174.900 0.012 0.000 0.998 55 G CA 0.046 45.152 45.100 0.010 0.000 0.621 55 G HN 0.584 nan 8.290 nan 0.000 0.519 56 S N -0.002 115.707 115.700 0.016 0.000 2.652 56 S HA 0.799 5.276 4.470 0.011 0.000 0.270 56 S C 0.303 174.921 174.600 0.031 0.000 1.243 56 S CA 0.464 58.675 58.200 0.018 0.000 0.999 56 S CB 1.666 64.874 63.200 0.014 0.000 0.973 56 S HN 1.724 nan 8.310 nan 0.000 0.544 57 S N -0.067 115.654 115.700 0.035 0.000 2.570 57 S HA 0.575 5.051 4.470 0.011 0.000 0.270 57 S C -1.358 173.280 174.600 0.062 0.000 1.149 57 S CA -0.846 57.385 58.200 0.051 0.000 0.837 57 S CB 0.810 64.033 63.200 0.038 0.000 1.124 57 S HN 0.356 nan 8.310 nan 0.000 0.465 58 V N 2.464 122.436 119.914 0.097 0.000 2.383 58 V HA 0.642 4.768 4.120 0.011 0.000 0.275 58 V C 1.349 177.525 176.094 0.138 0.000 1.036 58 V CA 0.169 62.543 62.300 0.123 0.000 0.889 58 V CB 0.681 32.623 31.823 0.199 0.000 0.985 58 V HN 1.144 nan 8.190 nan 0.000 0.459 59 G N 3.403 112.274 108.800 0.119 0.000 2.651 59 G HA2 0.407 4.374 3.960 0.011 0.000 0.260 59 G HA3 0.407 4.374 3.960 0.011 0.000 0.260 59 G C -0.448 174.572 174.900 0.199 0.000 1.216 59 G CA -0.631 44.531 45.100 0.104 0.000 0.913 59 G HN 0.638 nan 8.290 nan 0.000 0.535 60 L N 1.833 123.113 121.223 0.095 0.000 2.455 60 L HA 0.336 4.683 4.340 0.011 0.000 0.272 60 L C 0.303 177.281 176.870 0.179 0.000 1.174 60 L CA 0.161 55.044 54.840 0.071 0.000 0.869 60 L CB -0.050 41.978 42.059 -0.050 0.000 1.130 60 L HN 0.798 nan 8.230 nan 0.000 0.474 61 H N 2.861 121.983 119.070 0.086 0.000 3.042 61 H HA 0.389 4.951 4.556 0.010 0.000 0.346 61 H C -1.679 173.662 175.328 0.022 0.000 1.294 61 H CA -1.178 54.893 56.048 0.038 0.000 1.141 61 H CB 1.068 30.840 29.762 0.017 0.000 1.872 61 H HN 0.597 nan 8.280 nan 0.000 0.541 62 K N 1.383 121.772 120.400 -0.018 0.000 2.138 62 K HA 0.282 4.609 4.320 0.011 0.000 0.263 62 K C -1.077 175.403 176.600 -0.200 0.000 0.965 62 K CA -0.598 55.637 56.287 -0.087 0.000 0.868 62 K CB 0.990 33.472 32.500 -0.031 0.000 1.083 62 K HN 0.616 nan 8.250 nan 0.000 0.443 63 H N 2.582 121.620 119.070 -0.054 0.000 2.466 63 H HA 0.304 4.867 4.556 0.012 0.000 0.338 63 H C -0.719 174.595 175.328 -0.023 0.000 1.091 63 H CA -0.546 55.482 56.048 -0.033 0.000 1.207 63 H CB 1.785 31.479 29.762 -0.114 0.000 1.466 63 H HN 0.552 nan 8.280 nan 0.000 0.493 64 E N 0.790 121.053 120.200 0.104 0.000 2.272 64 E HA 0.276 4.633 4.350 0.011 0.000 0.269 64 E C 0.593 177.240 176.600 0.077 0.000 0.877 64 E CA -0.399 56.044 56.400 0.071 0.000 0.755 64 E CB 2.253 31.978 29.700 0.041 0.000 1.192 64 E HN 0.977 nan 8.360 nan 0.000 0.422 65 G N 2.976 111.819 108.800 0.073 0.000 2.168 65 G HA2 -0.286 3.680 3.960 0.011 0.000 0.257 65 G HA3 -0.286 3.680 3.960 0.011 0.000 0.257 65 G C 0.087 175.034 174.900 0.079 0.000 0.997 65 G CA 1.307 46.450 45.100 0.072 0.000 0.708 65 G HN 0.580 nan 8.290 nan 0.000 0.520 66 E N -1.521 118.734 120.200 0.092 0.000 2.432 66 E HA 0.711 5.068 4.350 0.011 0.000 0.279 66 E C -0.614 176.027 176.600 0.068 0.000 1.099 66 E CA -1.206 55.219 56.400 0.042 0.000 0.859 66 E CB 1.031 30.725 29.700 -0.010 0.000 1.402 66 E HN 0.905 nan 8.360 nan 0.000 0.451 67 F N -0.873 118.998 119.950 -0.132 0.000 2.629 67 F HA 0.819 5.345 4.527 -0.002 0.000 0.316 67 F C -0.890 174.691 175.800 -0.365 0.000 1.081 67 F CA -0.995 56.813 58.000 -0.320 0.000 0.954 67 F CB 2.068 40.862 39.000 -0.345 0.000 1.337 67 F HN 0.614 nan 8.300 nan 0.000 0.474 68 E N 1.396 121.364 120.200 -0.387 0.000 2.314 68 E HA 0.678 5.035 4.350 0.011 0.000 0.272 68 E C -1.928 174.530 176.600 -0.237 0.000 0.884 68 E CA -0.800 55.393 56.400 -0.346 0.000 0.753 68 E CB 2.557 31.976 29.700 -0.469 0.000 1.213 68 E HN 0.756 nan 8.360 nan 0.000 0.432 69 I N 3.771 124.322 120.570 -0.031 0.000 2.465 69 I HA 0.339 4.516 4.170 0.011 0.000 0.291 69 I C -1.043 175.181 176.117 0.179 0.000 1.014 69 I CA -0.712 60.640 61.300 0.086 0.000 1.093 69 I CB 1.504 39.661 38.000 0.262 0.000 1.267 69 I HN 0.510 nan 8.210 nan 0.000 0.431 70 Y N 4.695 125.009 120.300 0.024 0.000 2.341 70 Y HA 0.380 4.937 4.550 0.012 0.000 0.337 70 Y C -0.837 175.081 175.900 0.030 0.000 1.014 70 Y CA -1.082 57.027 58.100 0.014 0.000 1.111 70 Y CB 2.062 40.362 38.460 -0.267 0.000 1.194 70 Y HN 0.443 nan 8.280 nan 0.000 0.462 71 Y N 4.737 125.142 120.300 0.176 0.000 2.334 71 Y HA 0.388 4.945 4.550 0.011 0.000 0.336 71 Y C -0.740 175.220 175.900 0.100 0.000 0.960 71 Y CA -1.308 56.849 58.100 0.096 0.000 1.164 71 Y CB 0.495 39.005 38.460 0.084 0.000 1.155 71 Y HN 0.401 nan 8.280 nan 0.000 0.478 72 I N 8.017 128.313 120.570 -0.457 0.000 2.533 72 I HA -0.034 4.143 4.170 0.011 0.000 0.284 72 I C 0.774 176.782 176.117 -0.182 0.000 1.109 72 I CA 0.434 61.598 61.300 -0.227 0.000 1.412 72 I CB 0.695 38.551 38.000 -0.240 0.000 1.396 72 I HN 0.884 nan 8.210 nan 0.000 0.543 73 L N 6.423 127.674 121.223 0.047 0.000 2.221 73 L HA 0.236 4.583 4.340 0.011 0.000 0.202 73 L C 0.343 177.244 176.870 0.052 0.000 1.074 73 L CA 0.865 55.766 54.840 0.102 0.000 0.795 73 L CB 0.063 42.189 42.059 0.111 0.000 0.960 73 L HN 0.403 nan 8.230 nan 0.000 0.458 74 L N -1.259 119.983 121.223 0.032 0.000 2.545 74 L HA 0.664 5.011 4.340 0.011 0.000 0.258 74 L C -0.153 176.727 176.870 0.016 0.000 0.942 74 L CA -0.482 54.370 54.840 0.020 0.000 0.855 74 L CB 1.963 44.033 42.059 0.019 0.000 1.374 74 L HN 0.159 nan 8.230 nan 0.000 0.411 75 G N 2.121 110.925 108.800 0.007 0.000 2.548 75 G HA2 -0.009 3.958 3.960 0.011 0.000 0.208 75 G HA3 -0.009 3.958 3.960 0.011 0.000 0.208 75 G C -1.151 173.748 174.900 -0.002 0.000 1.308 75 G CA 0.045 45.149 45.100 0.007 0.000 0.924 75 G HN 1.018 nan 8.290 nan 0.000 0.540 76 E N -1.336 118.865 120.200 0.001 0.000 2.449 76 E HA 0.800 5.157 4.350 0.011 0.000 0.278 76 E C 0.163 176.765 176.600 0.003 0.000 0.992 76 E CA -0.577 55.820 56.400 -0.004 0.000 0.807 76 E CB 1.805 31.503 29.700 -0.002 0.000 1.350 76 E HN 2.240 nan 8.360 nan 0.000 0.462 77 G N -0.369 108.434 108.800 0.003 0.000 2.364 77 G HA2 0.413 4.380 3.960 0.011 0.000 0.286 77 G HA3 0.413 4.380 3.960 0.011 0.000 0.286 77 G C -1.695 173.222 174.900 0.030 0.000 1.241 77 G CA -0.201 44.908 45.100 0.015 0.000 0.887 77 G HN 0.531 nan 8.290 nan 0.000 0.484 78 V N 0.619 120.562 119.914 0.049 0.000 2.577 78 V HA 0.593 4.719 4.120 0.011 0.000 0.303 78 V C -1.411 174.766 176.094 0.138 0.000 1.042 78 V CA -0.540 61.808 62.300 0.080 0.000 0.872 78 V CB 1.609 33.468 31.823 0.060 0.000 0.998 78 V HN 0.771 nan 8.190 nan 0.000 0.423 79 F N 4.608 124.558 119.950 -0.001 0.000 2.404 79 F HA 0.612 5.146 4.527 0.010 0.000 0.354 79 F C -0.168 175.661 175.800 0.049 0.000 1.122 79 F CA -0.559 57.451 58.000 0.015 0.000 1.080 79 F CB 0.907 39.904 39.000 -0.005 0.000 1.131 79 F HN 0.674 nan 8.300 nan 0.000 0.471 80 H N 4.286 123.047 119.070 -0.515 0.000 2.519 80 H HA 0.448 5.011 4.556 0.011 0.000 0.316 80 H C -1.445 173.410 175.328 -0.789 0.000 1.065 80 H CA -0.143 55.622 56.048 -0.472 0.000 1.264 80 H CB 0.990 30.609 29.762 -0.239 0.000 1.413 80 H HN 0.793 nan 8.280 nan 0.000 0.465 81 D N 3.038 122.905 120.400 -0.888 0.000 2.927 81 D HA 0.131 4.777 4.640 0.011 0.000 0.219 81 D C -0.799 175.256 176.300 -0.409 0.000 1.248 81 D CA -0.541 53.111 54.000 -0.582 0.000 0.861 81 D CB 0.925 41.377 40.800 -0.579 0.000 1.677 81 D HN 0.672 nan 8.370 nan 0.000 0.511 82 N N 2.941 121.498 118.700 -0.237 0.000 2.727 82 N HA -0.196 4.551 4.740 0.011 0.000 0.249 82 N C 0.822 176.215 175.510 -0.196 0.000 1.048 82 N CA 2.317 55.276 53.050 -0.151 0.000 0.714 82 N CB -1.104 37.325 38.487 -0.096 0.000 0.959 82 N HN 1.121 nan 8.380 nan 0.000 0.544 83 G N -1.360 107.280 108.800 -0.267 0.000 2.162 83 G HA2 -0.344 3.623 3.960 0.011 0.000 0.260 83 G HA3 -0.344 3.623 3.960 0.011 0.000 0.260 83 G C -0.051 174.673 174.900 -0.293 0.000 0.976 83 G CA 0.878 45.883 45.100 -0.160 0.000 0.655 83 G HN 0.667 nan 8.290 nan 0.000 0.533 84 K N 0.650 120.730 120.400 -0.532 0.000 2.270 84 K HA 0.471 4.798 4.320 0.011 0.000 0.255 84 K C -1.240 175.137 176.600 -0.372 0.000 0.936 84 K CA -0.945 55.151 56.287 -0.318 0.000 0.809 84 K CB 1.472 33.857 32.500 -0.191 0.000 1.131 84 K HN 0.041 nan 8.250 nan 0.000 0.427 85 D N 2.174 122.501 120.400 -0.123 0.000 2.249 85 D HA 0.213 4.860 4.640 0.011 0.000 0.246 85 D C -0.735 175.557 176.300 -0.013 0.000 1.114 85 D CA -0.199 53.785 54.000 -0.026 0.000 0.854 85 D CB 1.749 42.586 40.800 0.061 0.000 1.132 85 D HN 0.031 nan 8.370 nan 0.000 0.461 86 V N 4.548 124.475 119.914 0.022 0.000 2.444 86 V HA 0.272 4.398 4.120 0.011 0.000 0.294 86 V C -2.300 173.842 176.094 0.079 0.000 1.022 86 V CA -1.885 60.450 62.300 0.059 0.000 0.850 86 V CB 2.025 33.916 31.823 0.112 0.000 0.992 86 V HN 0.328 nan 8.190 nan 0.000 0.426 87 P HA 0.293 nan 4.420 nan 0.000 0.267 87 P C -0.796 176.524 177.300 0.033 0.000 1.209 87 P CA 0.151 63.273 63.100 0.037 0.000 0.763 87 P CB 0.381 32.094 31.700 0.021 0.000 0.816 88 I N 0.462 121.045 120.570 0.021 0.000 3.002 88 I HA 0.840 5.017 4.170 0.011 0.000 0.310 88 I C -0.347 175.749 176.117 -0.035 0.000 1.087 88 I CA -1.244 60.046 61.300 -0.017 0.000 1.017 88 I CB 2.327 40.301 38.000 -0.045 0.000 1.226 88 I HN 0.335 nan 8.210 nan 0.000 0.443 89 K N 2.020 122.383 120.400 -0.062 0.000 2.578 89 K HA 0.867 5.194 4.320 0.011 0.000 0.287 89 K C -1.156 175.388 176.600 -0.094 0.000 1.010 89 K CA -0.994 55.258 56.287 -0.057 0.000 0.889 89 K CB 1.349 33.829 32.500 -0.033 0.000 1.514 89 K HN 0.990 nan 8.250 nan 0.000 0.424 90 A N 0.201 122.977 122.820 -0.072 0.000 2.584 90 A HA 0.383 4.710 4.320 0.011 0.000 0.239 90 A C 1.272 178.782 177.584 -0.123 0.000 1.043 90 A CA 1.438 53.421 52.037 -0.091 0.000 0.756 90 A CB -1.362 17.623 19.000 -0.026 0.000 0.963 90 A HN 1.574 nan 8.150 nan 0.000 0.511 91 G N 2.114 110.761 108.800 -0.255 0.000 2.232 91 G HA2 -0.173 3.793 3.960 0.011 0.000 0.226 91 G HA3 -0.173 3.793 3.960 0.011 0.000 0.226 91 G C -0.086 174.606 174.900 -0.346 0.000 0.996 91 G CA 0.231 45.192 45.100 -0.233 0.000 0.626 91 G HN 0.815 nan 8.290 nan 0.000 0.509 92 D N 0.584 120.776 120.400 -0.347 0.000 2.345 92 D HA 0.504 5.151 4.640 0.011 0.000 0.247 92 D C 0.406 176.496 176.300 -0.350 0.000 1.108 92 D CA 0.010 53.852 54.000 -0.264 0.000 0.894 92 D CB 1.937 42.627 40.800 -0.183 0.000 1.203 92 D HN 0.178 nan 8.370 nan 0.000 0.430 93 V N 2.159 121.980 119.914 -0.154 0.000 2.394 93 V HA 0.262 4.388 4.120 0.011 0.000 0.282 93 V C -0.050 175.971 176.094 -0.122 0.000 1.031 93 V CA -0.643 61.630 62.300 -0.045 0.000 0.881 93 V CB 1.430 33.316 31.823 0.104 0.000 0.982 93 V HN 0.669 nan 8.190 nan 0.000 0.451 94 C N 5.629 124.793 119.300 -0.226 0.000 2.298 94 C HA 0.599 5.066 4.460 0.011 0.000 0.323 94 C C -0.292 174.549 174.990 -0.248 0.000 1.284 94 C CA -0.860 57.831 59.018 -0.545 0.000 1.577 94 C CB 0.274 27.162 27.740 -1.420 0.000 2.249 94 C HN 0.777 nan 8.230 nan 0.000 0.497 95 F N 2.288 122.134 119.950 -0.174 0.000 2.467 95 F HA 0.580 5.111 4.527 0.006 0.000 0.336 95 F C 0.171 176.004 175.800 0.055 0.000 1.123 95 F CA 0.129 58.105 58.000 -0.039 0.000 0.964 95 F CB 1.398 40.388 39.000 -0.017 0.000 1.136 95 F HN 0.510 nan 8.300 nan 0.000 0.447 96 T N 5.604 119.831 114.554 -0.545 0.000 2.815 96 T HA 0.192 4.549 4.350 0.011 0.000 0.289 96 T C -0.957 173.355 174.700 -0.646 0.000 1.000 96 T CA -0.504 61.340 62.100 -0.426 0.000 0.958 96 T CB 0.841 69.414 68.868 -0.491 0.000 0.944 96 T HN 0.501 nan 8.240 nan 0.000 0.442 97 D N 1.368 121.542 120.400 -0.377 0.000 2.387 97 D HA 0.270 4.917 4.640 0.011 0.000 0.251 97 D C 0.316 176.558 176.300 -0.097 0.000 1.141 97 D CA -0.292 53.573 54.000 -0.225 0.000 0.987 97 D CB 1.495 42.317 40.800 0.036 0.000 1.116 97 D HN 0.393 nan 8.370 nan 0.000 0.491 98 S N -0.561 115.142 115.700 0.004 0.000 2.537 98 S HA 0.392 4.869 4.470 0.011 0.000 0.286 98 S C 1.132 175.745 174.600 0.023 0.000 1.299 98 S CA 0.907 59.132 58.200 0.041 0.000 1.067 98 S CB -0.016 63.234 63.200 0.084 0.000 0.864 98 S HN 0.670 nan 8.310 nan 0.000 0.494 99 G N 3.695 112.509 108.800 0.024 0.000 2.241 99 G HA2 -0.192 3.774 3.960 0.011 0.000 0.244 99 G HA3 -0.192 3.774 3.960 0.011 0.000 0.244 99 G C -0.096 174.799 174.900 -0.008 0.000 0.998 99 G CA 0.255 45.362 45.100 0.011 0.000 0.621 99 G HN 0.689 nan 8.290 nan 0.000 0.519 100 E N 0.508 120.690 120.200 -0.029 0.000 2.318 100 E HA 0.631 4.988 4.350 0.011 0.000 0.265 100 E C -0.361 176.190 176.600 -0.081 0.000 1.069 100 E CA -0.118 56.248 56.400 -0.057 0.000 0.893 100 E CB 1.251 30.902 29.700 -0.081 0.000 1.076 100 E HN 0.166 nan 8.360 nan 0.000 0.414 101 S N 0.379 116.036 115.700 -0.072 0.000 2.503 101 S HA 0.395 4.872 4.470 0.011 0.000 0.301 101 S C -0.920 173.664 174.600 -0.026 0.000 1.087 101 S CA -0.837 57.321 58.200 -0.070 0.000 1.042 101 S CB 0.837 64.025 63.200 -0.020 0.000 1.043 101 S HN 0.591 nan 8.310 nan 0.000 0.489 102 H N -0.980 117.954 119.070 -0.227 0.000 2.985 102 H HA 0.859 5.423 4.556 0.012 0.000 0.360 102 H C -0.943 174.273 175.328 -0.186 0.000 1.221 102 H CA -1.114 54.795 56.048 -0.232 0.000 1.121 102 H CB 1.622 31.241 29.762 -0.238 0.000 1.854 102 H HN 0.627 nan 8.280 nan 0.000 0.551 103 S N 1.351 117.005 115.700 -0.077 0.000 2.625 103 S HA 0.614 5.091 4.470 0.011 0.000 0.271 103 S C -1.292 173.343 174.600 0.059 0.000 1.161 103 S CA -0.873 57.322 58.200 -0.007 0.000 0.820 103 S CB 2.141 65.338 63.200 -0.006 0.000 1.137 103 S HN 0.861 nan 8.310 nan 0.000 0.470 104 I N 0.223 120.852 120.570 0.099 0.000 2.722 104 I HA 0.596 4.773 4.170 0.011 0.000 0.292 104 I C -1.729 174.424 176.117 0.059 0.000 1.267 104 I CA -0.257 61.103 61.300 0.099 0.000 1.036 104 I CB 2.009 40.025 38.000 0.027 0.000 1.281 104 I HN 0.998 nan 8.210 nan 0.000 0.423 105 E N 5.224 125.454 120.200 0.050 0.000 2.272 105 E HA 0.317 4.673 4.350 0.011 0.000 0.269 105 E C -1.387 175.235 176.600 0.036 0.000 0.877 105 E CA -0.834 55.591 56.400 0.042 0.000 0.755 105 E CB 1.513 31.233 29.700 0.033 0.000 1.192 105 E HN 0.550 nan 8.360 nan 0.000 0.422 106 N N 2.547 121.270 118.700 0.038 0.000 2.439 106 N HA 0.042 4.788 4.740 0.011 0.000 0.243 106 N C 0.140 175.663 175.510 0.023 0.000 1.088 106 N CA 0.094 53.163 53.050 0.032 0.000 0.940 106 N CB 0.873 39.381 38.487 0.036 0.000 1.180 106 N HN 0.542 nan 8.380 nan 0.000 0.505 107 T N -0.554 114.012 114.554 0.020 0.000 3.086 107 T HA 0.277 4.633 4.350 0.011 0.000 0.250 107 T C 1.026 175.734 174.700 0.013 0.000 1.074 107 T CA -0.257 61.853 62.100 0.017 0.000 0.988 107 T CB 0.078 68.957 68.868 0.018 0.000 0.988 107 T HN 0.280 nan 8.240 nan 0.000 0.530 108 G N 1.972 110.780 108.800 0.013 0.000 2.510 108 G HA2 0.411 4.378 3.960 0.011 0.000 0.280 108 G HA3 0.411 4.378 3.960 0.011 0.000 0.280 108 G C 0.392 175.297 174.900 0.009 0.000 1.386 108 G CA -0.438 44.668 45.100 0.010 0.000 1.047 108 G HN 0.530 nan 8.290 nan 0.000 0.527 109 N N -2.759 115.945 118.700 0.007 0.000 2.159 109 N HA 0.166 4.913 4.740 0.011 0.000 0.217 109 N C 0.402 175.915 175.510 0.005 0.000 1.223 109 N CA 0.346 53.400 53.050 0.006 0.000 0.896 109 N CB 0.970 39.460 38.487 0.005 0.000 1.064 109 N HN 0.553 nan 8.380 nan 0.000 0.518 110 T N -3.121 111.437 114.554 0.006 0.000 2.883 110 T HA 0.371 4.728 4.350 0.011 0.000 0.284 110 T C -0.668 174.036 174.700 0.007 0.000 1.041 110 T CA -0.870 61.233 62.100 0.005 0.000 1.007 110 T CB 1.149 70.019 68.868 0.005 0.000 1.220 110 T HN -0.148 nan 8.240 nan 0.000 0.552 111 D N 0.684 121.086 120.400 0.004 0.000 2.399 111 D HA 0.311 4.958 4.640 0.011 0.000 0.241 111 D C -0.533 175.776 176.300 0.014 0.000 1.133 111 D CA -0.179 53.824 54.000 0.004 0.000 0.890 111 D CB 0.768 41.564 40.800 -0.007 0.000 1.201 111 D HN 0.434 nan 8.370 nan 0.000 0.432 112 L N 1.950 123.190 121.223 0.029 0.000 2.298 112 L HA 0.302 4.649 4.340 0.011 0.000 0.284 112 L C -0.441 176.476 176.870 0.078 0.000 1.013 112 L CA -0.179 54.699 54.840 0.063 0.000 0.824 112 L CB 0.962 43.074 42.059 0.087 0.000 1.221 112 L HN 0.237 nan 8.230 nan 0.000 0.418 113 E N 5.387 125.630 120.200 0.072 0.000 2.238 113 E HA 0.671 5.028 4.350 0.011 0.000 0.267 113 E C -1.571 175.102 176.600 0.122 0.000 0.887 113 E CA -0.582 55.821 56.400 0.005 0.000 0.769 113 E CB 2.335 32.012 29.700 -0.038 0.000 1.187 113 E HN 0.506 nan 8.360 nan 0.000 0.416 114 F N -0.695 119.180 119.950 -0.125 0.000 2.678 114 F HA 0.459 4.992 4.527 0.010 0.000 0.308 114 F C -1.958 173.760 175.800 -0.138 0.000 1.118 114 F CA -1.442 56.480 58.000 -0.130 0.000 0.959 114 F CB 0.496 39.363 39.000 -0.222 0.000 1.305 114 F HN 0.173 nan 8.300 nan 0.000 0.443 115 L N 2.816 124.113 121.223 0.123 0.000 2.350 115 L HA 0.791 5.138 4.340 0.011 0.000 0.275 115 L C 0.011 176.967 176.870 0.143 0.000 1.099 115 L CA -0.601 54.215 54.840 -0.039 0.000 0.808 115 L CB 1.178 43.204 42.059 -0.055 0.000 1.149 115 L HN 0.962 nan 8.230 nan 0.000 0.442 116 A N 3.378 126.193 122.820 -0.009 0.000 2.359 116 A HA 0.732 5.059 4.320 0.011 0.000 0.303 116 A C -1.388 176.224 177.584 0.048 0.000 1.066 116 A CA -0.564 51.611 52.037 0.230 0.000 0.730 116 A CB 1.783 20.976 19.000 0.321 0.000 1.211 116 A HN 0.479 nan 8.150 nan 0.000 0.439 117 V N 4.499 124.488 119.914 0.126 0.000 2.577 117 V HA 0.627 4.753 4.120 0.011 0.000 0.303 117 V C -1.224 174.891 176.094 0.036 0.000 1.042 117 V CA -0.592 61.778 62.300 0.117 0.000 0.872 117 V CB 1.432 33.398 31.823 0.238 0.000 0.998 117 V HN 0.734 nan 8.190 nan 0.000 0.423 118 I N 7.842 128.412 120.570 0.000 0.000 2.354 118 I HA 0.487 4.664 4.170 0.011 0.000 0.286 118 I C -0.433 175.554 176.117 -0.218 0.000 1.007 118 I CA -0.311 60.908 61.300 -0.136 0.000 1.167 118 I CB 1.546 39.526 38.000 -0.033 0.000 1.320 118 I HN 0.421 nan 8.210 nan 0.000 0.458 119 I N 6.694 126.943 120.570 -0.535 0.000 2.377 119 I HA 0.364 4.540 4.170 0.011 0.000 0.293 119 I C -0.164 175.655 176.117 -0.496 0.000 0.987 119 I CA -0.701 60.262 61.300 -0.563 0.000 1.185 119 I CB 1.682 39.183 38.000 -0.832 0.000 1.341 119 I HN 0.328 nan 8.210 nan 0.000 0.455 120 L N 6.823 127.931 121.223 -0.192 0.000 2.349 120 L HA 0.436 4.783 4.340 0.011 0.000 0.275 120 L C 0.103 176.985 176.870 0.021 0.000 1.115 120 L CA -0.490 54.312 54.840 -0.064 0.000 0.820 120 L CB 0.541 42.593 42.059 -0.012 0.000 1.135 120 L HN 0.471 nan 8.230 nan 0.000 0.445 121 L N 0.000 121.263 121.223 0.067 0.000 2.949 121 L HA 0.000 4.347 4.340 0.011 0.000 0.249 121 L CA 0.000 54.913 54.840 0.122 0.000 0.813 121 L CB 0.000 42.115 42.059 0.094 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502