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 1kdm_1_A DATA FIRST_RESID 12 DATA SEQUENCE DPPAVHLSNG PGQEPIAVMT FDLTKITKTS SSFEVRTWDP EGVIFYGDTN DATA SEQUENCE PKDDWFMLGL RDGRPEIQLH NHWAQLTVGA GPRLDDGRWH QVEVKMEGDS DATA SEQUENCE VLLEVDGEEV LRLRQVSGPL TSKRHPIMRI ALGGLLFPAS NLRLPLVPAL DATA SEQUENCE DGcLRRDSWL DKQAEISASA PTSLRSc 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.256 176.300 -0.074 0.000 2.045 12 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 12 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 13 P HA 0.514 nan 4.420 nan 0.000 0.271 13 P C -2.557 174.680 177.300 -0.104 0.000 1.218 13 P CA -0.918 62.111 63.100 -0.119 0.000 0.780 13 P CB 0.111 31.709 31.700 -0.169 0.000 0.901 14 P HA 0.254 nan 4.420 nan 0.000 0.269 14 P C -0.732 176.569 177.300 0.002 0.000 1.252 14 P CA -0.070 63.022 63.100 -0.013 0.000 0.780 14 P CB 0.395 32.099 31.700 0.005 0.000 0.829 15 A N 3.601 126.445 122.820 0.040 0.000 2.295 15 A HA 0.612 4.931 4.320 -0.002 0.000 0.318 15 A C -0.558 177.093 177.584 0.112 0.000 1.134 15 A CA -0.704 51.400 52.037 0.110 0.000 0.827 15 A CB 1.378 20.529 19.000 0.252 0.000 1.136 15 A HN 0.443 nan 8.150 nan 0.000 0.493 16 V N 2.372 122.359 119.914 0.122 0.000 2.823 16 V HA 0.359 4.477 4.120 -0.002 0.000 0.312 16 V C -0.470 175.663 176.094 0.066 0.000 1.072 16 V CA -0.776 61.588 62.300 0.107 0.000 0.937 16 V CB 1.752 33.645 31.823 0.117 0.000 1.013 16 V HN 0.974 nan 8.190 nan 0.000 0.430 17 H N 5.529 124.656 119.070 0.096 0.000 2.848 17 H HA 0.191 4.745 4.556 -0.002 0.000 0.341 17 H C 0.680 176.047 175.328 0.066 0.000 1.060 17 H CA 0.423 56.518 56.048 0.078 0.000 1.444 17 H CB 1.555 31.352 29.762 0.058 0.000 1.446 17 H HN 0.542 nan 8.280 nan 0.000 0.583 18 L N 2.073 123.394 121.223 0.162 0.000 2.418 18 L HA -0.029 4.310 4.340 -0.002 0.000 0.218 18 L C 0.520 177.449 176.870 0.099 0.000 1.125 18 L CA 0.481 55.386 54.840 0.109 0.000 0.835 18 L CB 0.186 42.296 42.059 0.085 0.000 0.953 18 L HN 0.453 nan 8.230 nan 0.000 0.454 19 S N -2.644 113.134 115.700 0.129 0.000 2.599 19 S HA 0.386 4.854 4.470 -0.002 0.000 0.287 19 S C 0.086 174.715 174.600 0.049 0.000 1.105 19 S CA -0.852 57.391 58.200 0.071 0.000 0.899 19 S CB 1.730 64.960 63.200 0.050 0.000 1.100 19 S HN -0.084 nan 8.310 nan 0.000 0.482 20 N N 0.005 118.712 118.700 0.011 0.000 2.254 20 N HA 0.337 5.075 4.740 -0.002 0.000 0.190 20 N C 1.115 176.607 175.510 -0.030 0.000 1.107 20 N CA 1.035 54.075 53.050 -0.018 0.000 0.869 20 N CB 0.903 39.383 38.487 -0.012 0.000 0.983 20 N HN 1.004 nan 8.380 nan 0.000 0.487 21 G N 1.009 109.799 108.800 -0.017 0.000 2.261 21 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.228 21 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.228 21 G C -1.412 173.480 174.900 -0.012 0.000 2.090 21 G CA 0.216 45.305 45.100 -0.018 0.000 1.588 21 G HN 0.321 nan 8.290 nan 0.000 0.520 22 P HA 0.279 nan 4.420 nan 0.000 0.214 22 P C 1.387 178.678 177.300 -0.015 0.000 1.167 22 P CA 1.979 65.070 63.100 -0.014 0.000 0.882 22 P CB -0.723 30.967 31.700 -0.015 0.000 0.777 23 G N -0.039 108.750 108.800 -0.018 0.000 2.539 23 G HA2 0.166 4.124 3.960 -0.002 0.000 0.258 23 G HA3 0.166 4.124 3.960 -0.002 0.000 0.258 23 G C 0.053 174.938 174.900 -0.024 0.000 1.202 23 G CA -0.318 44.769 45.100 -0.023 0.000 0.851 23 G HN 0.258 nan 8.290 nan 0.000 0.556 24 Q N -0.258 119.523 119.800 -0.033 0.000 2.172 24 Q HA 0.107 4.446 4.340 -0.002 0.000 0.217 24 Q C -0.344 175.618 176.000 -0.062 0.000 0.832 24 Q CA -0.124 55.654 55.803 -0.041 0.000 1.010 24 Q CB 0.691 29.403 28.738 -0.043 0.000 1.133 24 Q HN 0.615 nan 8.270 nan 0.000 0.489 25 E N 2.598 122.763 120.200 -0.058 0.000 2.373 25 E HA 0.078 4.427 4.350 -0.002 0.000 0.267 25 E C -2.297 174.261 176.600 -0.070 0.000 1.032 25 E CA -1.759 54.598 56.400 -0.073 0.000 0.889 25 E CB 0.045 29.710 29.700 -0.059 0.000 0.984 25 E HN 0.008 nan 8.360 nan 0.000 0.425 26 P HA -0.090 nan 4.420 nan 0.000 0.266 26 P C 0.368 177.637 177.300 -0.052 0.000 1.193 26 P CA 0.293 63.346 63.100 -0.078 0.000 0.770 26 P CB 0.370 32.011 31.700 -0.099 0.000 0.836 27 I N -0.913 119.634 120.570 -0.038 0.000 3.251 27 I HA 0.405 4.574 4.170 -0.002 0.000 0.277 27 I C 0.572 176.670 176.117 -0.032 0.000 1.268 27 I CA 0.384 61.672 61.300 -0.020 0.000 1.449 27 I CB -0.101 37.905 38.000 0.011 0.000 1.083 27 I HN 0.235 nan 8.210 nan 0.000 0.464 28 A N 0.274 123.058 122.820 -0.060 0.000 2.566 28 A HA 0.783 5.102 4.320 -0.002 0.000 0.297 28 A C -1.211 176.315 177.584 -0.095 0.000 1.059 28 A CA -0.489 51.504 52.037 -0.073 0.000 0.691 28 A CB 1.590 20.541 19.000 -0.081 0.000 1.282 28 A HN -0.045 nan 8.150 nan 0.000 0.401 29 V N 2.434 122.301 119.914 -0.079 0.000 2.577 29 V HA 0.622 4.741 4.120 -0.002 0.000 0.303 29 V C -0.361 175.686 176.094 -0.077 0.000 1.042 29 V CA -0.154 62.107 62.300 -0.065 0.000 0.872 29 V CB 1.639 33.440 31.823 -0.038 0.000 0.998 29 V HN 0.936 nan 8.190 nan 0.000 0.423 30 M N 3.729 123.287 119.600 -0.070 0.000 2.393 30 M HA 0.624 5.102 4.480 -0.002 0.000 0.316 30 M C -0.264 175.944 176.300 -0.153 0.000 1.087 30 M CA -0.306 54.900 55.300 -0.156 0.000 0.937 30 M CB 2.451 34.954 32.600 -0.161 0.000 1.668 30 M HN 0.756 nan 8.290 nan 0.000 0.438 31 T N 0.922 115.285 114.554 -0.319 0.000 2.863 31 T HA 0.811 5.160 4.350 -0.002 0.000 0.285 31 T C -1.285 173.180 174.700 -0.391 0.000 1.009 31 T CA -0.482 61.520 62.100 -0.164 0.000 0.989 31 T CB 0.861 69.715 68.868 -0.024 0.000 1.004 31 T HN 0.396 nan 8.240 nan 0.000 0.455 32 F N 1.625 121.595 119.950 0.033 0.000 2.565 32 F HA 0.452 4.978 4.527 -0.002 0.000 0.313 32 F C -0.048 175.761 175.800 0.015 0.000 1.091 32 F CA -1.122 56.895 58.000 0.028 0.000 0.915 32 F CB 1.924 40.946 39.000 0.036 0.000 1.208 32 F HN 0.568 nan 8.300 nan 0.000 0.453 33 D N 2.341 122.854 120.400 0.187 0.000 2.316 33 D HA 0.156 4.794 4.640 -0.002 0.000 0.245 33 D C 0.766 177.127 176.300 0.102 0.000 1.171 33 D CA -0.089 53.970 54.000 0.099 0.000 0.856 33 D CB 1.120 41.956 40.800 0.059 0.000 1.090 33 D HN 0.352 nan 8.370 nan 0.000 0.476 34 L N 3.659 124.922 121.223 0.066 0.000 2.191 34 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 34 L C 2.473 179.360 176.870 0.028 0.000 1.103 34 L CA 1.754 56.622 54.840 0.046 0.000 0.769 34 L CB -1.130 40.948 42.059 0.032 0.000 0.908 34 L HN 0.708 nan 8.230 nan 0.000 0.438 35 T N -4.897 109.670 114.554 0.021 0.000 3.113 35 T HA -0.103 4.246 4.350 -0.002 0.000 0.263 35 T C 1.623 176.336 174.700 0.020 0.000 1.143 35 T CA 0.796 62.905 62.100 0.015 0.000 1.090 35 T CB -0.137 68.736 68.868 0.009 0.000 0.922 35 T HN 0.261 nan 8.240 nan 0.000 0.521 36 K N 0.107 120.527 120.400 0.034 0.000 2.358 36 K HA 0.320 4.638 4.320 -0.002 0.000 0.200 36 K C -0.097 176.526 176.600 0.038 0.000 1.030 36 K CA -0.364 55.945 56.287 0.037 0.000 1.097 36 K CB 0.488 33.017 32.500 0.049 0.000 0.862 36 K HN 0.310 nan 8.250 nan 0.000 0.534 37 I N 2.601 123.189 120.570 0.031 0.000 2.598 37 I HA -0.053 4.116 4.170 -0.002 0.000 0.284 37 I C 1.327 177.438 176.117 -0.010 0.000 1.140 37 I CA 0.932 62.235 61.300 0.005 0.000 1.420 37 I CB 0.716 38.697 38.000 -0.031 0.000 1.387 37 I HN 0.218 nan 8.210 nan 0.000 0.553 38 T N 2.142 116.688 114.554 -0.013 0.000 2.955 38 T HA 0.114 4.463 4.350 -0.002 0.000 0.251 38 T C 0.679 175.359 174.700 -0.033 0.000 1.002 38 T CA -0.243 61.846 62.100 -0.019 0.000 0.970 38 T CB 0.563 69.425 68.868 -0.010 0.000 1.091 38 T HN 0.487 nan 8.240 nan 0.000 0.495 39 K N 3.025 123.401 120.400 -0.041 0.000 2.339 39 K HA 0.391 4.710 4.320 -0.002 0.000 0.264 39 K C -0.611 175.938 176.600 -0.085 0.000 0.986 39 K CA -0.370 55.883 56.287 -0.056 0.000 0.866 39 K CB 1.130 33.602 32.500 -0.046 0.000 1.103 39 K HN 0.194 nan 8.250 nan 0.000 0.441 40 T N 0.242 114.745 114.554 -0.086 0.000 3.350 40 T HA 0.265 4.614 4.350 -0.002 0.000 0.246 40 T C -0.502 174.137 174.700 -0.101 0.000 1.284 40 T CA -0.583 61.455 62.100 -0.105 0.000 1.329 40 T CB -0.254 68.559 68.868 -0.091 0.000 1.033 40 T HN 0.423 nan 8.240 nan 0.000 0.632 41 S N -0.163 115.474 115.700 -0.105 0.000 2.570 41 S HA 0.830 5.299 4.470 -0.002 0.000 0.270 41 S C -1.034 173.492 174.600 -0.123 0.000 1.149 41 S CA -0.792 57.351 58.200 -0.095 0.000 0.837 41 S CB 1.918 65.067 63.200 -0.086 0.000 1.124 41 S HN 0.316 nan 8.310 nan 0.000 0.465 42 S N 0.969 116.590 115.700 -0.132 0.000 2.570 42 S HA 0.952 5.421 4.470 -0.002 0.000 0.286 42 S C -1.011 173.426 174.600 -0.272 0.000 1.099 42 S CA -0.628 57.412 58.200 -0.267 0.000 0.913 42 S CB 1.725 64.778 63.200 -0.246 0.000 1.085 42 S HN 1.507 nan 8.310 nan 0.000 0.480 43 S N 1.175 116.631 115.700 -0.406 0.000 2.550 43 S HA 0.925 5.394 4.470 -0.002 0.000 0.270 43 S C -1.169 173.270 174.600 -0.269 0.000 1.145 43 S CA -0.936 57.077 58.200 -0.311 0.000 0.852 43 S CB 1.125 64.176 63.200 -0.249 0.000 1.119 43 S HN 1.019 nan 8.310 nan 0.000 0.465 44 F N -1.235 118.561 119.950 -0.257 0.000 2.926 44 F HA 0.796 5.322 4.527 -0.002 0.000 0.321 44 F C -1.378 174.419 175.800 -0.006 0.000 1.168 44 F CA -1.124 56.776 58.000 -0.168 0.000 0.890 44 F CB 0.683 39.603 39.000 -0.133 0.000 1.357 44 F HN 0.613 nan 8.300 nan 0.000 0.468 45 E N 0.794 121.168 120.200 0.289 0.000 2.238 45 E HA 0.673 5.022 4.350 -0.002 0.000 0.267 45 E C -1.756 175.242 176.600 0.662 0.000 0.887 45 E CA -1.278 55.315 56.400 0.321 0.000 0.769 45 E CB 3.161 32.959 29.700 0.163 0.000 1.187 45 E HN 0.570 nan 8.360 nan 0.000 0.416 46 V N 2.867 123.137 119.914 0.594 0.000 2.760 46 V HA 0.539 4.658 4.120 -0.002 0.000 0.309 46 V C -1.391 174.757 176.094 0.091 0.000 1.077 46 V CA -0.575 61.994 62.300 0.449 0.000 0.910 46 V CB 1.977 34.098 31.823 0.496 0.000 1.008 46 V HN 0.632 nan 8.190 nan 0.000 0.424 47 R N 3.281 123.582 120.500 -0.333 0.000 2.532 47 R HA 0.760 5.099 4.340 -0.002 0.000 0.297 47 R C -1.261 174.767 176.300 -0.454 0.000 0.984 47 R CA -0.124 55.560 56.100 -0.694 0.000 0.884 47 R CB 2.098 31.438 30.300 -1.602 0.000 1.182 47 R HN 0.825 nan 8.270 nan 0.000 0.442 48 T N 2.109 116.417 114.554 -0.410 0.000 2.840 48 T HA 0.388 4.737 4.350 -0.002 0.000 0.317 48 T C -1.201 173.267 174.700 -0.387 0.000 1.401 48 T CA -0.464 61.474 62.100 -0.270 0.000 1.028 48 T CB 0.755 69.573 68.868 -0.083 0.000 1.317 48 T HN 0.691 nan 8.240 nan 0.000 0.495 49 W N 0.717 122.000 121.300 -0.029 0.000 2.870 49 W HA 0.386 5.045 4.660 -0.002 0.000 0.358 49 W C 0.292 176.812 176.519 0.003 0.000 1.043 49 W CA -0.516 56.822 57.345 -0.012 0.000 1.692 49 W CB 0.532 29.984 29.460 -0.014 0.000 1.100 49 W HN 0.504 nan 8.180 nan 0.000 0.557 50 D N 2.080 122.580 120.400 0.166 0.000 2.312 50 D HA 0.085 4.724 4.640 -0.002 0.000 0.252 50 D C -1.188 175.160 176.300 0.080 0.000 1.150 50 D CA -2.001 52.068 54.000 0.116 0.000 0.870 50 D CB 1.957 42.813 40.800 0.094 0.000 1.153 50 D HN -0.104 nan 8.370 nan 0.000 0.457 51 P HA 0.016 nan 4.420 nan 0.000 0.231 51 P C -0.174 177.152 177.300 0.042 0.000 1.168 51 P CA 0.506 63.639 63.100 0.054 0.000 0.779 51 P CB 0.596 32.327 31.700 0.052 0.000 0.844 52 E N -0.377 119.849 120.200 0.044 0.000 2.291 52 E HA 0.538 4.887 4.350 -0.002 0.000 0.276 52 E C -0.978 175.644 176.600 0.036 0.000 0.896 52 E CA -0.729 55.693 56.400 0.036 0.000 0.774 52 E CB 1.607 31.326 29.700 0.031 0.000 1.227 52 E HN 0.082 nan 8.360 nan 0.000 0.413 53 G N 1.071 109.891 108.800 0.033 0.000 2.320 53 G HA2 0.189 4.148 3.960 -0.002 0.000 0.297 53 G HA3 0.189 4.148 3.960 -0.002 0.000 0.297 53 G C -1.525 173.392 174.900 0.028 0.000 1.344 53 G CA -0.603 44.514 45.100 0.029 0.000 0.851 53 G HN 0.386 nan 8.290 nan 0.000 0.567 54 V N 1.090 121.015 119.914 0.019 0.000 2.498 54 V HA 0.355 4.473 4.120 -0.002 0.000 0.279 54 V C 1.164 177.285 176.094 0.046 0.000 1.048 54 V CA -0.156 62.153 62.300 0.015 0.000 0.967 54 V CB 1.128 32.942 31.823 -0.015 0.000 0.988 54 V HN 0.644 nan 8.190 nan 0.000 0.473 55 I N 4.251 124.864 120.570 0.073 0.000 2.512 55 I HA 0.210 4.379 4.170 -0.002 0.000 0.247 55 I C 0.409 176.640 176.117 0.190 0.000 1.094 55 I CA 0.995 62.377 61.300 0.135 0.000 1.427 55 I CB 0.251 38.396 38.000 0.242 0.000 1.149 55 I HN 0.682 nan 8.210 nan 0.000 0.438 56 F N -0.954 119.028 119.950 0.054 0.000 2.668 56 F HA 0.581 5.106 4.527 -0.002 0.000 0.309 56 F C -1.380 174.528 175.800 0.179 0.000 1.117 56 F CA -1.459 56.556 58.000 0.025 0.000 0.951 56 F CB 1.079 40.016 39.000 -0.104 0.000 1.323 56 F HN -0.125 nan 8.300 nan 0.000 0.451 57 Y N 1.111 121.504 120.300 0.154 0.000 2.477 57 Y HA 0.834 5.383 4.550 -0.002 0.000 0.347 57 Y C -0.741 175.341 175.900 0.304 0.000 0.981 57 Y CA -0.907 57.255 58.100 0.103 0.000 1.033 57 Y CB 2.339 40.751 38.460 -0.079 0.000 1.245 57 Y HN 1.076 nan 8.280 nan 0.000 0.455 58 G N 3.380 112.081 108.800 -0.164 0.000 2.563 58 G HA2 0.587 4.545 3.960 -0.002 0.000 0.302 58 G HA3 0.587 4.545 3.960 -0.002 0.000 0.302 58 G C -2.143 172.556 174.900 -0.335 0.000 1.301 58 G CA -0.704 44.368 45.100 -0.047 0.000 0.965 58 G HN 0.816 nan 8.290 nan 0.000 0.480 59 D N -1.643 118.729 120.400 -0.045 0.000 2.653 59 D HA 0.413 5.052 4.640 -0.002 0.000 0.258 59 D C 0.530 176.941 176.300 0.187 0.000 1.252 59 D CA 0.042 54.099 54.000 0.096 0.000 0.777 59 D CB 1.036 41.953 40.800 0.194 0.000 1.339 59 D HN 0.519 nan 8.370 nan 0.000 0.422 60 T N -2.174 112.511 114.554 0.218 0.000 2.971 60 T HA 0.250 4.599 4.350 -0.002 0.000 0.252 60 T C 0.271 175.119 174.700 0.246 0.000 1.022 60 T CA -0.006 62.238 62.100 0.239 0.000 0.980 60 T CB -0.161 68.848 68.868 0.235 0.000 1.044 60 T HN 0.484 nan 8.240 nan 0.000 0.501 61 N N 1.093 119.942 118.700 0.248 0.000 2.600 61 N HA 0.285 5.024 4.740 -0.002 0.000 0.272 61 N C -2.929 172.772 175.510 0.318 0.000 1.095 61 N CA -1.643 51.537 53.050 0.216 0.000 0.993 61 N CB 2.472 41.051 38.487 0.152 0.000 1.603 61 N HN -0.169 nan 8.380 nan 0.000 0.526 62 P HA 0.090 nan 4.420 nan 0.000 0.241 62 P C 0.427 177.869 177.300 0.238 0.000 1.191 62 P CA 0.699 64.048 63.100 0.415 0.000 0.771 62 P CB 0.738 32.657 31.700 0.365 0.000 0.929 63 K N 0.098 120.601 120.400 0.171 0.000 2.276 63 K HA 0.009 4.328 4.320 -0.002 0.000 0.198 63 K C 0.850 177.500 176.600 0.084 0.000 1.052 63 K CA 1.182 57.495 56.287 0.043 0.000 0.984 63 K CB 0.301 32.806 32.500 0.008 0.000 0.836 63 K HN 0.109 nan 8.250 nan 0.000 0.490 64 D N -1.231 119.294 120.400 0.209 0.000 2.583 64 D HA 0.013 4.652 4.640 -0.002 0.000 0.282 64 D C -0.921 175.546 176.300 0.279 0.000 1.485 64 D CA -0.196 53.898 54.000 0.156 0.000 0.834 64 D CB 0.028 40.898 40.800 0.117 0.000 1.258 64 D HN -0.102 nan 8.370 nan 0.000 0.470 65 D N 1.331 121.934 120.400 0.338 0.000 2.586 65 D HA 0.236 4.874 4.640 -0.002 0.000 0.254 65 D C -1.266 175.233 176.300 0.332 0.000 1.248 65 D CA -0.388 53.767 54.000 0.259 0.000 0.843 65 D CB 0.272 41.201 40.800 0.215 0.000 1.332 65 D HN 0.239 nan 8.370 nan 0.000 0.523 66 W N 2.549 123.963 121.300 0.190 0.000 3.118 66 W HA 0.680 5.339 4.660 -0.002 0.000 0.328 66 W C -2.160 174.441 176.519 0.137 0.000 1.239 66 W CA -1.396 56.002 57.345 0.088 0.000 1.176 66 W CB 0.623 30.207 29.460 0.207 0.000 1.433 66 W HN 0.098 nan 8.180 nan 0.000 0.562 67 F N 4.409 124.437 119.950 0.129 0.000 2.591 67 F HA 0.716 5.242 4.527 -0.002 0.000 0.309 67 F C -1.298 174.537 175.800 0.057 0.000 1.098 67 F CA -1.162 56.856 58.000 0.030 0.000 0.937 67 F CB 2.354 41.327 39.000 -0.045 0.000 1.250 67 F HN 0.425 nan 8.300 nan 0.000 0.447 68 M N 7.735 127.080 119.600 -0.426 0.000 2.457 68 M HA 0.595 5.073 4.480 -0.002 0.000 0.300 68 M C -2.472 173.351 176.300 -0.795 0.000 1.141 68 M CA -1.023 54.081 55.300 -0.326 0.000 0.901 68 M CB 2.151 34.779 32.600 0.047 0.000 1.687 68 M HN 0.762 nan 8.290 nan 0.000 0.449 69 L N 4.656 125.515 121.223 -0.607 0.000 2.349 69 L HA 0.954 5.292 4.340 -0.002 0.000 0.278 69 L C -0.789 175.997 176.870 -0.139 0.000 0.996 69 L CA 0.279 54.892 54.840 -0.378 0.000 0.825 69 L CB 1.690 43.589 42.059 -0.266 0.000 1.243 69 L HN 0.816 nan 8.230 nan 0.000 0.412 70 G N 4.415 113.181 108.800 -0.057 0.000 3.021 70 G HA2 0.616 4.574 3.960 -0.002 0.000 0.290 70 G HA3 0.616 4.574 3.960 -0.002 0.000 0.290 70 G C -1.654 173.268 174.900 0.036 0.000 1.291 70 G CA -0.880 44.227 45.100 0.013 0.000 0.834 70 G HN 0.590 nan 8.290 nan 0.000 0.564 71 L N 0.057 121.303 121.223 0.040 0.000 2.334 71 L HA 0.758 5.097 4.340 -0.002 0.000 0.273 71 L C -0.035 176.850 176.870 0.025 0.000 1.013 71 L CA -0.874 53.987 54.840 0.034 0.000 0.816 71 L CB 2.215 44.299 42.059 0.041 0.000 1.278 71 L HN 0.504 nan 8.230 nan 0.000 0.431 72 R N 2.280 122.792 120.500 0.020 0.000 2.510 72 R HA 0.192 4.531 4.340 -0.002 0.000 0.287 72 R C -1.285 175.025 176.300 0.018 0.000 1.084 72 R CA -0.405 55.706 56.100 0.020 0.000 0.934 72 R CB 1.234 31.544 30.300 0.018 0.000 1.201 72 R HN 0.770 nan 8.270 nan 0.000 0.431 73 D N 3.438 123.851 120.400 0.021 0.000 2.723 73 D HA -0.172 4.466 4.640 -0.002 0.000 0.236 73 D C 0.668 176.979 176.300 0.018 0.000 1.138 73 D CA 1.746 55.758 54.000 0.020 0.000 0.676 73 D CB -0.892 39.917 40.800 0.016 0.000 1.069 73 D HN 1.106 nan 8.370 nan 0.000 0.430 74 G N -0.126 108.687 108.800 0.021 0.000 2.186 74 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.266 74 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.266 74 G C 0.397 175.295 174.900 -0.003 0.000 0.982 74 G CA 1.038 46.146 45.100 0.015 0.000 0.670 74 G HN 0.544 nan 8.290 nan 0.000 0.533 75 R N 0.240 120.740 120.500 0.000 0.000 2.711 75 R HA 0.498 4.837 4.340 -0.002 0.000 0.284 75 R C -2.627 173.675 176.300 0.003 0.000 0.968 75 R CA -2.298 53.797 56.100 -0.009 0.000 0.924 75 R CB 1.463 31.759 30.300 -0.008 0.000 1.162 75 R HN -0.014 nan 8.270 nan 0.000 0.465 76 P HA -0.109 nan 4.420 nan 0.000 0.264 76 P C -1.050 176.256 177.300 0.009 0.000 1.179 76 P CA 0.461 63.575 63.100 0.024 0.000 0.763 76 P CB 0.496 32.216 31.700 0.033 0.000 0.806 77 E N 2.510 122.709 120.200 -0.001 0.000 2.290 77 E HA 0.488 4.837 4.350 -0.002 0.000 0.274 77 E C -1.370 175.180 176.600 -0.084 0.000 0.889 77 E CA -0.633 55.751 56.400 -0.026 0.000 0.760 77 E CB 1.172 30.864 29.700 -0.013 0.000 1.206 77 E HN 0.274 nan 8.360 nan 0.000 0.419 78 I N 3.484 123.986 120.570 -0.113 0.000 2.404 78 I HA 0.277 4.446 4.170 -0.002 0.000 0.293 78 I C -0.405 175.584 176.117 -0.213 0.000 0.992 78 I CA -0.499 60.642 61.300 -0.265 0.000 1.149 78 I CB 1.814 39.685 38.000 -0.216 0.000 1.315 78 I HN 0.471 nan 8.210 nan 0.000 0.446 79 Q N 6.581 126.217 119.800 -0.273 0.000 2.353 79 Q HA 0.755 5.094 4.340 -0.002 0.000 0.268 79 Q C -1.362 174.457 176.000 -0.302 0.000 1.045 79 Q CA -0.730 55.006 55.803 -0.112 0.000 0.811 79 Q CB 3.443 32.294 28.738 0.188 0.000 1.305 79 Q HN 0.513 nan 8.270 nan 0.000 0.447 80 L N 1.717 122.711 121.223 -0.383 0.000 2.513 80 L HA 0.575 4.913 4.340 -0.002 0.000 0.261 80 L C -2.022 174.482 176.870 -0.610 0.000 0.945 80 L CA -0.551 53.989 54.840 -0.500 0.000 0.848 80 L CB 2.254 44.221 42.059 -0.153 0.000 1.334 80 L HN 0.868 nan 8.230 nan 0.000 0.407 81 H N 3.984 122.444 119.070 -1.017 0.000 2.934 81 H HA 0.624 5.179 4.556 -0.002 0.000 0.340 81 H C -1.292 173.795 175.328 -0.402 0.000 1.008 81 H CA -0.473 55.176 56.048 -0.664 0.000 1.317 81 H CB 1.261 30.552 29.762 -0.785 0.000 1.670 81 H HN 0.827 nan 8.280 nan 0.000 0.516 82 N N 1.392 120.065 118.700 -0.045 0.000 3.344 82 N HA 0.023 4.762 4.740 -0.002 0.000 0.296 82 N C 0.248 175.766 175.510 0.013 0.000 1.571 82 N CA -0.747 52.371 53.050 0.113 0.000 0.844 82 N CB 0.326 38.944 38.487 0.219 0.000 1.718 82 N HN 0.653 nan 8.380 nan 0.000 0.589 83 H N -1.351 117.594 119.070 -0.209 0.000 2.456 83 H HA 0.096 4.651 4.556 -0.002 0.000 0.296 83 H C 0.261 175.303 175.328 -0.476 0.000 1.079 83 H CA 1.817 57.574 56.048 -0.486 0.000 1.322 83 H CB 0.111 29.361 29.762 -0.852 0.000 1.388 83 H HN 0.551 nan 8.280 nan 0.000 0.538 84 W N -0.230 121.023 121.300 -0.079 0.000 2.762 84 W HA 0.524 5.183 4.660 -0.002 0.000 0.265 84 W C 0.285 176.719 176.519 -0.141 0.000 1.263 84 W CA 0.593 57.858 57.345 -0.133 0.000 1.411 84 W CB 0.207 29.647 29.460 -0.034 0.000 1.065 84 W HN 0.238 nan 8.180 nan 0.000 0.609 85 A N 0.812 123.679 122.820 0.078 0.000 2.549 85 A HA 0.658 4.976 4.320 -0.002 0.000 0.297 85 A C -1.432 176.057 177.584 -0.159 0.000 1.061 85 A CA -0.481 51.542 52.037 -0.024 0.000 0.690 85 A CB 1.443 20.463 19.000 0.033 0.000 1.287 85 A HN -0.042 nan 8.150 nan 0.000 0.402 86 Q N 0.612 120.304 119.800 -0.181 0.000 2.294 86 Q HA 0.665 5.004 4.340 -0.002 0.000 0.264 86 Q C -0.998 174.927 176.000 -0.125 0.000 0.992 86 Q CA -0.373 55.285 55.803 -0.242 0.000 0.747 86 Q CB 1.988 30.528 28.738 -0.331 0.000 1.262 86 Q HN 1.107 nan 8.270 nan 0.000 0.452 87 L N -1.884 119.272 121.223 -0.113 0.000 2.622 87 L HA 0.975 5.314 4.340 -0.002 0.000 0.258 87 L C -0.971 175.869 176.870 -0.051 0.000 0.996 87 L CA -0.516 54.286 54.840 -0.063 0.000 0.858 87 L CB 2.168 44.197 42.059 -0.049 0.000 1.449 87 L HN 0.269 nan 8.230 nan 0.000 0.411 88 T N 1.119 115.660 114.554 -0.022 0.000 2.985 88 T HA 0.745 5.094 4.350 -0.002 0.000 0.315 88 T C -1.105 173.589 174.700 -0.009 0.000 1.001 88 T CA -0.432 61.664 62.100 -0.006 0.000 1.016 88 T CB 1.281 70.162 68.868 0.022 0.000 0.993 88 T HN 0.586 nan 8.240 nan 0.000 0.454 89 V N 2.142 122.045 119.914 -0.019 0.000 2.686 89 V HA 0.823 4.941 4.120 -0.002 0.000 0.306 89 V C 0.460 176.547 176.094 -0.011 0.000 1.065 89 V CA -0.864 61.429 62.300 -0.012 0.000 0.894 89 V CB 2.221 34.038 31.823 -0.011 0.000 1.004 89 V HN 0.952 nan 8.190 nan 0.000 0.424 90 G N 2.536 111.333 108.800 -0.004 0.000 2.356 90 G HA2 0.829 4.788 3.960 -0.002 0.000 0.322 90 G HA3 0.829 4.788 3.960 -0.002 0.000 0.322 90 G C -0.545 174.355 174.900 0.000 0.000 1.125 90 G CA 0.031 45.130 45.100 -0.001 0.000 0.885 90 G HN 1.292 nan 8.290 nan 0.000 0.467 91 A N 0.663 123.484 122.820 0.001 0.000 2.604 91 A HA 1.041 5.359 4.320 -0.002 0.000 0.295 91 A C 0.191 177.773 177.584 -0.004 0.000 1.067 91 A CA 0.343 52.381 52.037 0.001 0.000 0.683 91 A CB 1.233 20.237 19.000 0.006 0.000 1.281 91 A HN 2.690 nan 8.150 nan 0.000 0.407 92 G N 0.354 109.148 108.800 -0.010 0.000 2.631 92 G HA2 0.259 4.218 3.960 -0.002 0.000 0.504 92 G HA3 0.259 4.218 3.960 -0.002 0.000 0.504 92 G C -3.052 171.828 174.900 -0.034 0.000 1.306 92 G CA -0.215 44.871 45.100 -0.023 0.000 0.897 92 G HN 1.110 nan 8.290 nan 0.000 0.520 93 P HA 0.473 nan 4.420 nan 0.000 0.278 93 P C -0.147 177.101 177.300 -0.086 0.000 1.266 93 P CA -0.633 62.428 63.100 -0.066 0.000 0.807 93 P CB 0.623 32.274 31.700 -0.083 0.000 1.094 94 R N 0.766 121.226 120.500 -0.067 0.000 2.489 94 R HA 0.164 4.503 4.340 -0.002 0.000 0.287 94 R C 0.868 177.088 176.300 -0.132 0.000 1.053 94 R CA -0.031 56.031 56.100 -0.063 0.000 1.036 94 R CB 0.004 30.291 30.300 -0.022 0.000 0.966 94 R HN 0.501 nan 8.270 nan 0.000 0.432 95 L N 2.168 123.307 121.223 -0.141 0.000 2.664 95 L HA 0.038 4.376 4.340 -0.002 0.000 0.233 95 L C 0.531 177.372 176.870 -0.048 0.000 1.113 95 L CA 0.048 54.760 54.840 -0.213 0.000 0.896 95 L CB 0.016 41.957 42.059 -0.196 0.000 1.163 95 L HN 0.625 nan 8.230 nan 0.000 0.497 96 D N -0.425 119.951 120.400 -0.039 0.000 3.008 96 D HA -0.057 4.581 4.640 -0.002 0.000 0.242 96 D C 0.297 176.541 176.300 -0.094 0.000 1.222 96 D CA -0.139 53.833 54.000 -0.046 0.000 0.883 96 D CB -0.204 40.612 40.800 0.027 0.000 1.110 96 D HN 0.317 nan 8.370 nan 0.000 0.455 97 D N -1.908 118.369 120.400 -0.205 0.000 2.462 97 D HA 0.193 4.832 4.640 -0.002 0.000 0.221 97 D C 1.549 177.276 176.300 -0.955 0.000 1.173 97 D CA -0.338 53.480 54.000 -0.304 0.000 0.831 97 D CB -0.251 40.502 40.800 -0.078 0.000 1.001 97 D HN 0.223 nan 8.370 nan 0.000 0.499 98 G N 0.878 108.796 108.800 -1.470 0.000 2.187 98 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.261 98 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.261 98 G C 0.109 174.509 174.900 -0.833 0.000 1.000 98 G CA 0.130 44.190 45.100 -1.733 0.000 0.718 98 G HN 0.465 nan 8.290 nan 0.000 0.519 99 R N -1.517 118.610 120.500 -0.620 0.000 2.732 99 R HA 0.477 4.816 4.340 -0.002 0.000 0.278 99 R C -0.291 175.608 176.300 -0.668 0.000 0.976 99 R CA -0.973 54.811 56.100 -0.526 0.000 0.963 99 R CB 1.044 31.098 30.300 -0.411 0.000 1.150 99 R HN 0.191 nan 8.270 nan 0.000 0.478 100 W N 2.336 123.407 121.300 -0.381 0.000 2.223 100 W HA 0.050 4.709 4.660 -0.002 0.000 0.334 100 W C 0.614 176.855 176.519 -0.464 0.000 1.334 100 W CA 0.535 57.705 57.345 -0.293 0.000 1.246 100 W CB 0.424 29.791 29.460 -0.156 0.000 1.184 100 W HN 0.236 nan 8.180 nan 0.000 0.563 101 H N 2.424 121.614 119.070 0.200 0.000 2.637 101 H HA 0.202 4.757 4.556 -0.002 0.000 0.363 101 H C -0.514 174.847 175.328 0.056 0.000 1.131 101 H CA -0.890 55.209 56.048 0.084 0.000 1.183 101 H CB 1.859 31.634 29.762 0.022 0.000 1.637 101 H HN 0.273 nan 8.280 nan 0.000 0.531 102 Q N 2.271 122.133 119.800 0.103 0.000 2.267 102 Q HA 0.363 4.702 4.340 -0.002 0.000 0.255 102 Q C -0.918 174.997 176.000 -0.142 0.000 0.923 102 Q CA -0.583 55.191 55.803 -0.049 0.000 0.925 102 Q CB 1.210 29.912 28.738 -0.059 0.000 1.195 102 Q HN 0.358 nan 8.270 nan 0.000 0.417 103 V N 3.267 122.946 119.914 -0.391 0.000 2.656 103 V HA 0.454 4.572 4.120 -0.002 0.000 0.307 103 V C -0.850 174.940 176.094 -0.506 0.000 1.051 103 V CA -0.813 61.197 62.300 -0.483 0.000 0.893 103 V CB 2.104 33.481 31.823 -0.744 0.000 0.999 103 V HN 0.758 nan 8.190 nan 0.000 0.426 104 E N 2.474 122.532 120.200 -0.236 0.000 2.246 104 E HA 0.633 4.982 4.350 -0.002 0.000 0.266 104 E C -1.577 175.019 176.600 -0.007 0.000 0.880 104 E CA -0.672 55.641 56.400 -0.145 0.000 0.762 104 E CB 2.788 32.416 29.700 -0.119 0.000 1.180 104 E HN 0.437 nan 8.360 nan 0.000 0.416 105 V N 3.543 123.499 119.914 0.069 0.000 2.384 105 V HA 0.394 4.512 4.120 -0.002 0.000 0.287 105 V C -0.380 175.734 176.094 0.034 0.000 1.020 105 V CA -0.701 61.686 62.300 0.144 0.000 0.850 105 V CB 1.014 33.062 31.823 0.375 0.000 0.987 105 V HN 0.574 nan 8.190 nan 0.000 0.436 106 K N 5.073 125.475 120.400 0.004 0.000 2.422 106 K HA 0.659 4.978 4.320 -0.002 0.000 0.251 106 K C -0.946 175.624 176.600 -0.051 0.000 0.933 106 K CA -0.781 55.484 56.287 -0.037 0.000 0.798 106 K CB 3.066 35.542 32.500 -0.041 0.000 1.238 106 K HN 0.596 nan 8.250 nan 0.000 0.428 107 M N 2.778 122.335 119.600 -0.073 0.000 2.149 107 M HA 0.184 4.662 4.480 -0.002 0.000 0.342 107 M C -1.163 175.094 176.300 -0.072 0.000 1.068 107 M CA -0.161 55.091 55.300 -0.080 0.000 0.991 107 M CB 1.030 33.568 32.600 -0.103 0.000 1.596 107 M HN 0.761 nan 8.290 nan 0.000 0.439 108 E N 5.225 125.384 120.200 -0.068 0.000 2.373 108 E HA 0.546 4.895 4.350 -0.002 0.000 0.251 108 E C 0.154 176.713 176.600 -0.069 0.000 0.923 108 E CA -0.055 56.308 56.400 -0.061 0.000 0.798 108 E CB 0.921 30.591 29.700 -0.049 0.000 1.303 108 E HN 0.981 nan 8.360 nan 0.000 0.412 109 G N 5.175 113.929 108.800 -0.076 0.000 2.565 109 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.295 109 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.295 109 G C 0.441 175.268 174.900 -0.122 0.000 1.165 109 G CA 0.593 45.641 45.100 -0.087 0.000 0.977 109 G HN 0.777 nan 8.290 nan 0.000 0.546 110 D N 0.570 120.890 120.400 -0.133 0.000 2.342 110 D HA 0.426 5.065 4.640 -0.002 0.000 0.221 110 D C 0.895 177.106 176.300 -0.149 0.000 1.101 110 D CA 0.785 54.671 54.000 -0.189 0.000 0.837 110 D CB 0.254 40.923 40.800 -0.219 0.000 0.938 110 D HN 0.447 nan 8.370 nan 0.000 0.508 111 S N -0.462 115.178 115.700 -0.100 0.000 2.549 111 S HA 0.564 5.033 4.470 -0.002 0.000 0.297 111 S C -0.464 174.105 174.600 -0.051 0.000 1.115 111 S CA -0.795 57.367 58.200 -0.064 0.000 1.059 111 S CB 2.256 65.428 63.200 -0.047 0.000 1.046 111 S HN 0.032 nan 8.310 nan 0.000 0.506 112 V N 3.697 123.599 119.914 -0.019 0.000 2.384 112 V HA 0.428 4.547 4.120 -0.002 0.000 0.287 112 V C -0.803 175.307 176.094 0.027 0.000 1.020 112 V CA -0.611 61.689 62.300 0.000 0.000 0.850 112 V CB 1.217 33.067 31.823 0.045 0.000 0.987 112 V HN 0.625 nan 8.190 nan 0.000 0.436 113 L N 5.421 126.655 121.223 0.018 0.000 2.322 113 L HA 0.613 4.952 4.340 -0.002 0.000 0.279 113 L C -0.499 176.405 176.870 0.056 0.000 1.036 113 L CA -0.252 54.604 54.840 0.026 0.000 0.807 113 L CB 1.662 43.721 42.059 0.001 0.000 1.226 113 L HN 0.585 nan 8.230 nan 0.000 0.433 114 L N 2.768 124.026 121.223 0.059 0.000 2.319 114 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 114 L C -0.671 176.216 176.870 0.029 0.000 1.005 114 L CA 0.027 54.912 54.840 0.074 0.000 0.828 114 L CB 1.270 43.394 42.059 0.108 0.000 1.227 114 L HN 0.582 nan 8.230 nan 0.000 0.415 115 E N 3.940 124.142 120.200 0.005 0.000 2.179 115 E HA 0.616 4.965 4.350 -0.002 0.000 0.275 115 E C -1.325 175.250 176.600 -0.042 0.000 0.945 115 E CA -0.829 55.557 56.400 -0.023 0.000 0.792 115 E CB 2.543 32.220 29.700 -0.039 0.000 1.125 115 E HN 0.440 nan 8.360 nan 0.000 0.397 116 V N 3.381 123.273 119.914 -0.038 0.000 2.531 116 V HA 0.099 4.217 4.120 -0.002 0.000 0.301 116 V C -0.477 175.601 176.094 -0.026 0.000 1.034 116 V CA -0.770 61.502 62.300 -0.047 0.000 0.865 116 V CB 1.715 33.503 31.823 -0.058 0.000 0.995 116 V HN 0.795 nan 8.190 nan 0.000 0.424 117 D N 4.256 124.652 120.400 -0.006 0.000 2.689 117 D HA -0.203 4.436 4.640 -0.002 0.000 0.237 117 D C 1.335 177.634 176.300 -0.003 0.000 1.148 117 D CA 1.679 55.693 54.000 0.023 0.000 0.656 117 D CB -0.924 39.923 40.800 0.077 0.000 1.050 117 D HN 1.456 nan 8.370 nan 0.000 0.426 118 G N -0.395 108.391 108.800 -0.024 0.000 2.184 118 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 118 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 118 G C 0.069 174.956 174.900 -0.022 0.000 0.975 118 G CA 0.731 45.815 45.100 -0.026 0.000 0.642 118 G HN 0.526 nan 8.290 nan 0.000 0.536 119 E N 0.431 120.620 120.200 -0.019 0.000 2.191 119 E HA 0.426 4.774 4.350 -0.002 0.000 0.274 119 E C -0.375 176.214 176.600 -0.017 0.000 0.948 119 E CA -0.767 55.624 56.400 -0.016 0.000 0.802 119 E CB 1.775 31.468 29.700 -0.012 0.000 1.137 119 E HN 0.353 nan 8.360 nan 0.000 0.397 120 E N 2.250 122.441 120.200 -0.014 0.000 2.220 120 E HA 0.039 4.388 4.350 -0.002 0.000 0.272 120 E C 0.537 177.133 176.600 -0.007 0.000 1.099 120 E CA -0.122 56.272 56.400 -0.010 0.000 0.907 120 E CB 0.674 30.368 29.700 -0.010 0.000 1.022 120 E HN 0.467 nan 8.360 nan 0.000 0.428 121 V N 2.821 122.734 119.914 -0.003 0.000 3.635 121 V HA 0.337 4.455 4.120 -0.002 0.000 0.266 121 V C -0.175 175.923 176.094 0.005 0.000 1.316 121 V CA -0.231 62.068 62.300 -0.002 0.000 1.060 121 V CB 0.485 32.304 31.823 -0.007 0.000 0.820 121 V HN 0.402 nan 8.190 nan 0.000 0.447 122 L N 1.037 122.267 121.223 0.013 0.000 2.549 122 L HA 0.662 5.001 4.340 -0.002 0.000 0.259 122 L C -0.983 175.900 176.870 0.022 0.000 0.934 122 L CA -0.699 54.153 54.840 0.019 0.000 0.865 122 L CB 2.164 44.242 42.059 0.030 0.000 1.352 122 L HN 0.324 nan 8.230 nan 0.000 0.410 123 R N 5.353 125.863 120.500 0.016 0.000 2.521 123 R HA 0.568 4.906 4.340 -0.002 0.000 0.295 123 R C -1.788 174.519 176.300 0.012 0.000 1.183 123 R CA -0.594 55.514 56.100 0.012 0.000 0.957 123 R CB 0.779 31.079 30.300 0.000 0.000 1.171 123 R HN 0.740 nan 8.270 nan 0.000 0.494 124 L N 5.355 126.591 121.223 0.022 0.000 2.342 124 L HA 0.405 4.744 4.340 -0.002 0.000 0.285 124 L C 0.573 177.442 176.870 -0.002 0.000 1.095 124 L CA -0.221 54.630 54.840 0.018 0.000 0.843 124 L CB 0.587 42.672 42.059 0.042 0.000 1.201 124 L HN 0.419 nan 8.230 nan 0.000 0.445 125 R N 2.635 123.128 120.500 -0.012 0.000 2.500 125 R HA 0.286 4.625 4.340 -0.002 0.000 0.275 125 R C -0.002 176.274 176.300 -0.039 0.000 1.051 125 R CA -0.632 55.451 56.100 -0.028 0.000 1.088 125 R CB 0.691 30.976 30.300 -0.025 0.000 1.063 125 R HN 0.533 nan 8.270 nan 0.000 0.511 126 Q N -0.430 119.329 119.800 -0.069 0.000 2.468 126 Q HA -0.149 4.190 4.340 -0.002 0.000 0.289 126 Q C 0.557 176.508 176.000 -0.082 0.000 1.299 126 Q CA 0.623 56.372 55.803 -0.090 0.000 0.838 126 Q CB -1.520 27.190 28.738 -0.046 0.000 1.195 126 Q HN 0.620 nan 8.270 nan 0.000 0.456 127 V N -5.248 114.608 119.914 -0.097 0.000 3.605 127 V HA 0.446 4.565 4.120 -0.002 0.000 0.284 127 V C 0.433 176.469 176.094 -0.095 0.000 1.386 127 V CA 0.669 62.953 62.300 -0.027 0.000 1.053 127 V CB 1.671 33.502 31.823 0.013 0.000 0.857 127 V HN 0.227 nan 8.190 nan 0.000 0.436 128 S N -0.712 114.752 115.700 -0.392 0.000 2.537 128 S HA 0.744 5.213 4.470 -0.002 0.000 0.270 128 S C 0.060 173.967 174.600 -1.155 0.000 1.142 128 S CA 0.100 57.865 58.200 -0.725 0.000 0.870 128 S CB 1.497 64.517 63.200 -0.299 0.000 1.112 128 S HN 0.786 nan 8.310 nan 0.000 0.466 129 G N 2.168 109.828 108.800 -1.901 0.000 2.525 129 G HA2 0.612 4.571 3.960 -0.002 0.000 0.287 129 G HA3 0.612 4.571 3.960 -0.002 0.000 0.287 129 G C -2.882 171.782 174.900 -0.394 0.000 1.350 129 G CA -1.511 43.040 45.100 -0.916 0.000 1.039 129 G HN 0.540 nan 8.290 nan 0.000 0.513 130 P HA 0.105 nan 4.420 nan 0.000 0.268 130 P C 0.561 177.845 177.300 -0.027 0.000 1.205 130 P CA -0.511 62.539 63.100 -0.082 0.000 0.771 130 P CB 0.920 32.599 31.700 -0.035 0.000 0.858 131 L N 3.169 124.376 121.223 -0.026 0.000 1.950 131 L HA -0.160 4.178 4.340 -0.002 0.000 0.210 131 L C 2.493 179.378 176.870 0.026 0.000 1.079 131 L CA 2.704 57.550 54.840 0.009 0.000 0.754 131 L CB -2.243 39.806 42.059 -0.016 0.000 0.889 131 L HN 0.546 nan 8.230 nan 0.000 0.433 132 T N -2.282 112.277 114.554 0.008 0.000 2.719 132 T HA -0.333 4.016 4.350 -0.002 0.000 0.254 132 T C 1.243 175.958 174.700 0.024 0.000 1.106 132 T CA 1.910 64.017 62.100 0.012 0.000 1.146 132 T CB -1.551 67.319 68.868 0.003 0.000 0.839 132 T HN 0.442 nan 8.240 nan 0.000 0.473 133 S N 1.229 116.950 115.700 0.034 0.000 2.945 133 S HA 0.468 4.937 4.470 -0.002 0.000 0.227 133 S C -0.235 174.411 174.600 0.077 0.000 1.353 133 S CA -0.933 57.295 58.200 0.047 0.000 1.236 133 S CB -0.167 63.061 63.200 0.046 0.000 1.069 133 S HN 0.701 nan 8.310 nan 0.000 0.509 134 K N 1.210 121.654 120.400 0.073 0.000 2.156 134 K HA 0.383 4.702 4.320 -0.002 0.000 0.254 134 K C -0.301 176.344 176.600 0.076 0.000 0.950 134 K CA -0.950 55.398 56.287 0.101 0.000 0.849 134 K CB 0.905 33.478 32.500 0.122 0.000 1.100 134 K HN 0.267 nan 8.250 nan 0.000 0.434 135 R N 2.979 123.529 120.500 0.083 0.000 3.097 135 R HA -0.026 4.313 4.340 -0.002 0.000 0.212 135 R C -1.053 175.348 176.300 0.168 0.000 1.651 135 R CA 0.334 56.481 56.100 0.078 0.000 1.134 135 R CB -1.052 29.257 30.300 0.015 0.000 1.241 135 R HN 0.668 nan 8.270 nan 0.000 0.640 136 H N -0.024 119.072 119.070 0.042 0.000 4.245 136 H HA -0.042 4.513 4.556 -0.002 0.000 0.463 136 H C -2.404 172.962 175.328 0.065 0.000 1.234 136 H CA -0.723 55.356 56.048 0.051 0.000 1.390 136 H CB 0.038 29.832 29.762 0.053 0.000 1.828 136 H HN 0.363 nan 8.280 nan 0.000 0.452 137 P HA 0.207 nan 4.420 nan 0.000 0.243 137 P C -0.493 176.714 177.300 -0.155 0.000 1.668 137 P CA 0.216 63.208 63.100 -0.180 0.000 0.898 137 P CB -0.040 31.591 31.700 -0.114 0.000 1.637 138 I N 0.842 121.329 120.570 -0.138 0.000 2.478 138 I HA 0.414 4.583 4.170 -0.002 0.000 0.287 138 I C -0.026 176.177 176.117 0.143 0.000 1.042 138 I CA -1.239 60.074 61.300 0.021 0.000 1.067 138 I CB 2.033 40.054 38.000 0.035 0.000 1.233 138 I HN 0.017 nan 8.210 nan 0.000 0.431 139 M N 6.908 126.619 119.600 0.186 0.000 2.364 139 M HA 0.564 5.043 4.480 -0.002 0.000 0.334 139 M C -1.017 175.457 176.300 0.290 0.000 1.107 139 M CA -0.359 55.069 55.300 0.214 0.000 0.988 139 M CB 1.905 34.598 32.600 0.156 0.000 1.673 139 M HN 0.494 nan 8.290 nan 0.000 0.441 140 R N 4.393 125.044 120.500 0.252 0.000 2.604 140 R HA 0.684 5.022 4.340 -0.002 0.000 0.287 140 R C -1.120 175.338 176.300 0.263 0.000 0.970 140 R CA -0.860 55.391 56.100 0.252 0.000 0.946 140 R CB 1.568 31.997 30.300 0.214 0.000 1.127 140 R HN 0.630 nan 8.270 nan 0.000 0.473 141 I N 1.844 122.565 120.570 0.251 0.000 2.447 141 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 141 I C -0.351 175.799 176.117 0.055 0.000 1.023 141 I CA -0.620 60.781 61.300 0.169 0.000 1.083 141 I CB 1.588 39.654 38.000 0.110 0.000 1.245 141 I HN 0.699 nan 8.210 nan 0.000 0.434 142 A N 7.891 130.784 122.820 0.122 0.000 2.318 142 A HA 0.838 5.157 4.320 -0.002 0.000 0.324 142 A C -0.590 176.955 177.584 -0.065 0.000 1.170 142 A CA -0.566 51.475 52.037 0.006 0.000 0.810 142 A CB 1.053 20.063 19.000 0.016 0.000 1.198 142 A HN 0.666 nan 8.150 nan 0.000 0.484 143 L N 1.987 123.105 121.223 -0.175 0.000 2.289 143 L HA 0.612 4.951 4.340 -0.002 0.000 0.285 143 L C 1.319 178.150 176.870 -0.065 0.000 1.049 143 L CA 0.127 54.861 54.840 -0.176 0.000 0.804 143 L CB 1.132 43.028 42.059 -0.272 0.000 1.195 143 L HN 1.197 nan 8.230 nan 0.000 0.428 144 G N 1.989 110.780 108.800 -0.015 0.000 2.168 144 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.263 144 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.263 144 G C 0.300 175.184 174.900 -0.026 0.000 0.977 144 G CA 0.087 45.186 45.100 -0.001 0.000 0.659 144 G HN 1.263 nan 8.290 nan 0.000 0.533 145 G N -1.673 107.093 108.800 -0.056 0.000 2.488 145 G HA2 0.643 4.602 3.960 -0.002 0.000 0.301 145 G HA3 0.643 4.602 3.960 -0.002 0.000 0.301 145 G C -0.595 174.174 174.900 -0.218 0.000 1.339 145 G CA -0.486 44.545 45.100 -0.114 0.000 0.803 145 G HN 0.774 nan 8.290 nan 0.000 0.482 146 L N -0.591 120.406 121.223 -0.377 0.000 2.448 146 L HA 0.558 4.897 4.340 -0.002 0.000 0.258 146 L C 0.675 177.043 176.870 -0.836 0.000 1.104 146 L CA -0.834 53.498 54.840 -0.847 0.000 0.800 146 L CB 1.122 42.634 42.059 -0.911 0.000 1.241 146 L HN 0.347 nan 8.230 nan 0.000 0.472 147 L N 1.442 121.873 121.223 -1.321 0.000 3.017 147 L HA 0.353 4.692 4.340 -0.002 0.000 0.255 147 L C -0.644 175.942 176.870 -0.475 0.000 1.247 147 L CA -0.048 54.379 54.840 -0.687 0.000 1.038 147 L CB -0.344 41.438 42.059 -0.461 0.000 1.380 147 L HN 0.458 nan 8.230 nan 0.000 0.548 148 F N -2.738 116.939 119.950 -0.455 0.000 2.668 148 F HA 0.750 5.276 4.527 -0.002 0.000 0.309 148 F C -2.952 172.684 175.800 -0.274 0.000 1.117 148 F CA -2.678 55.133 58.000 -0.315 0.000 0.951 148 F CB 0.532 39.341 39.000 -0.319 0.000 1.323 148 F HN -0.273 nan 8.300 nan 0.000 0.451 149 P HA 0.208 nan 4.420 nan 0.000 0.271 149 P C 0.382 177.749 177.300 0.111 0.000 1.216 149 P CA 0.008 63.138 63.100 0.050 0.000 0.776 149 P CB 1.308 33.006 31.700 -0.005 0.000 0.881 150 A N 2.891 125.738 122.820 0.045 0.000 1.948 150 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 150 A C 2.160 179.760 177.584 0.028 0.000 1.177 150 A CA 2.413 54.476 52.037 0.043 0.000 0.636 150 A CB -1.748 17.255 19.000 0.005 0.000 0.815 150 A HN 0.648 nan 8.150 nan 0.000 0.449 151 S N -0.125 115.572 115.700 -0.005 0.000 2.469 151 S HA -0.170 4.299 4.470 -0.002 0.000 0.238 151 S C 1.315 175.872 174.600 -0.071 0.000 0.998 151 S CA 1.413 59.596 58.200 -0.028 0.000 0.957 151 S CB -0.914 62.267 63.200 -0.032 0.000 0.764 151 S HN 0.744 nan 8.310 nan 0.000 0.514 152 N N 0.458 119.068 118.700 -0.149 0.000 2.412 152 N HA 0.254 4.993 4.740 -0.002 0.000 0.184 152 N C -0.027 175.267 175.510 -0.360 0.000 1.101 152 N CA -0.175 52.655 53.050 -0.367 0.000 0.881 152 N CB -0.067 37.925 38.487 -0.826 0.000 0.969 152 N HN 0.392 nan 8.380 nan 0.000 0.459 153 L N 1.175 122.347 121.223 -0.085 0.000 2.492 153 L HA -0.010 4.328 4.340 -0.002 0.000 0.280 153 L C 1.782 178.758 176.870 0.176 0.000 1.240 153 L CA 0.057 54.962 54.840 0.109 0.000 0.831 153 L CB 0.562 42.719 42.059 0.164 0.000 1.100 153 L HN 0.070 nan 8.230 nan 0.000 0.505 154 R N 0.871 121.582 120.500 0.352 0.000 2.091 154 R HA -0.092 4.247 4.340 -0.002 0.000 0.238 154 R C -0.223 176.161 176.300 0.139 0.000 1.136 154 R CA 1.167 57.408 56.100 0.235 0.000 0.959 154 R CB -0.140 30.294 30.300 0.224 0.000 0.856 154 R HN 0.276 nan 8.270 nan 0.000 0.437 155 L N 0.829 122.133 121.223 0.135 0.000 2.471 155 L HA 0.409 4.748 4.340 -0.002 0.000 0.263 155 L C -2.709 174.207 176.870 0.077 0.000 0.985 155 L CA -2.606 52.285 54.840 0.085 0.000 0.868 155 L CB 1.822 43.922 42.059 0.069 0.000 1.203 155 L HN -0.219 nan 8.230 nan 0.000 0.429 156 P HA 0.293 nan 4.420 nan 0.000 0.267 156 P C -1.383 175.940 177.300 0.038 0.000 1.200 156 P CA 0.009 63.136 63.100 0.045 0.000 0.772 156 P CB 0.597 32.313 31.700 0.027 0.000 0.855 157 L N 0.422 121.665 121.223 0.033 0.000 2.415 157 L HA 0.580 4.919 4.340 -0.002 0.000 0.256 157 L C -0.992 175.887 176.870 0.015 0.000 1.010 157 L CA -1.088 53.767 54.840 0.024 0.000 0.826 157 L CB 0.630 42.705 42.059 0.027 0.000 1.405 157 L HN -0.019 nan 8.230 nan 0.000 0.410 158 V N 2.608 122.529 119.914 0.012 0.000 2.387 158 V HA 0.233 4.352 4.120 -0.002 0.000 0.260 158 V C -1.373 174.724 176.094 0.004 0.000 1.054 158 V CA -0.645 61.659 62.300 0.006 0.000 0.967 158 V CB 0.522 32.350 31.823 0.009 0.000 1.036 158 V HN 0.817 nan 8.190 nan 0.000 0.481 159 P HA -0.115 nan 4.420 nan 0.000 0.217 159 P C 0.706 178.004 177.300 -0.003 0.000 1.148 159 P CA 1.115 64.205 63.100 -0.015 0.000 0.828 159 P CB 0.154 31.828 31.700 -0.043 0.000 0.783 160 A N 0.961 123.782 122.820 0.002 0.000 2.524 160 A HA 0.187 4.506 4.320 -0.002 0.000 0.250 160 A C -0.001 177.602 177.584 0.031 0.000 1.078 160 A CA 0.373 52.418 52.037 0.014 0.000 0.761 160 A CB -0.710 18.298 19.000 0.014 0.000 1.012 160 A HN 0.180 nan 8.150 nan 0.000 0.500 161 L N 4.112 125.360 121.223 0.042 0.000 2.345 161 L HA 0.294 4.633 4.340 -0.002 0.000 0.274 161 L C -0.727 176.189 176.870 0.077 0.000 0.999 161 L CA -0.312 54.563 54.840 0.057 0.000 0.849 161 L CB 1.386 43.480 42.059 0.059 0.000 1.220 161 L HN 0.794 nan 8.230 nan 0.000 0.422 162 D N 4.182 124.634 120.400 0.087 0.000 2.470 162 D HA 0.463 5.101 4.640 -0.002 0.000 0.226 162 D C -0.045 176.323 176.300 0.112 0.000 1.196 162 D CA 0.234 54.307 54.000 0.122 0.000 0.979 162 D CB 0.727 41.595 40.800 0.114 0.000 1.059 162 D HN 0.774 nan 8.370 nan 0.000 0.515 163 G N 1.176 110.031 108.800 0.093 0.000 2.749 163 G HA2 0.509 4.468 3.960 -0.002 0.000 0.300 163 G HA3 0.509 4.468 3.960 -0.002 0.000 0.300 163 G C -1.332 173.540 174.900 -0.047 0.000 1.352 163 G CA -0.355 44.748 45.100 0.006 0.000 0.789 163 G HN 0.466 nan 8.290 nan 0.000 0.509 164 c N -0.937 117.606 118.600 -0.096 0.000 2.707 164 c HA 0.876 5.445 4.570 -0.002 0.000 0.313 164 c C -0.643 173.562 174.090 0.192 0.000 1.209 164 c CA -0.520 55.784 56.329 -0.042 0.000 1.635 164 c CB 1.035 43.480 42.510 -0.108 0.000 2.206 164 c HN 0.857 nan 8.230 nan 0.000 0.485 165 L N 3.358 124.764 121.223 0.306 0.000 2.422 165 L HA 0.891 5.230 4.340 -0.002 0.000 0.264 165 L C -0.487 176.567 176.870 0.308 0.000 0.984 165 L CA -0.083 54.984 54.840 0.379 0.000 0.819 165 L CB 1.235 43.441 42.059 0.245 0.000 1.330 165 L HN 0.959 nan 8.230 nan 0.000 0.410 166 R N 2.540 123.185 120.500 0.242 0.000 2.766 166 R HA 0.630 4.968 4.340 -0.002 0.000 0.270 166 R C -0.930 175.382 176.300 0.020 0.000 1.035 166 R CA -0.946 55.175 56.100 0.036 0.000 0.911 166 R CB 0.998 31.165 30.300 -0.222 0.000 1.243 166 R HN 0.568 nan 8.270 nan 0.000 0.460 167 R N 0.732 121.207 120.500 -0.042 0.000 3.416 167 R HA -0.145 4.194 4.340 -0.002 0.000 0.263 167 R C -1.023 175.249 176.300 -0.047 0.000 1.053 167 R CA 1.574 57.636 56.100 -0.062 0.000 0.705 167 R CB -1.677 28.558 30.300 -0.109 0.000 1.124 167 R HN 0.833 nan 8.270 nan 0.000 0.444 168 D N -0.154 120.233 120.400 -0.020 0.000 2.181 168 D HA 0.402 5.041 4.640 -0.002 0.000 0.248 168 D C -0.390 175.731 176.300 -0.299 0.000 1.020 168 D CA -0.521 53.391 54.000 -0.147 0.000 0.891 168 D CB 2.113 42.959 40.800 0.077 0.000 1.187 168 D HN 0.046 nan 8.370 nan 0.000 0.443 169 S N 1.453 116.741 115.700 -0.686 0.000 2.649 169 S HA 0.450 4.919 4.470 -0.002 0.000 0.274 169 S C -2.195 171.979 174.600 -0.710 0.000 1.176 169 S CA -0.880 57.037 58.200 -0.471 0.000 0.988 169 S CB 0.281 63.330 63.200 -0.252 0.000 1.071 169 S HN 0.481 nan 8.310 nan 0.000 0.478 170 W N 5.853 127.161 121.300 0.013 0.000 2.417 170 W HA 0.671 5.330 4.660 -0.002 0.000 0.315 170 W C 0.733 177.186 176.519 -0.111 0.000 1.045 170 W CA -0.763 56.552 57.345 -0.050 0.000 1.221 170 W CB 0.506 29.982 29.460 0.027 0.000 1.309 170 W HN 0.823 nan 8.180 nan 0.000 0.453 171 L N 0.925 122.095 121.223 -0.088 0.000 5.840 171 L HA -0.374 3.965 4.340 -0.002 0.000 0.053 171 L C 0.205 177.001 176.870 -0.124 0.000 2.327 171 L CA 1.305 55.994 54.840 -0.253 0.000 1.715 171 L CB -0.785 40.843 42.059 -0.718 0.000 2.706 171 L HN 0.449 nan 8.230 nan 0.000 0.957 172 D N -0.551 119.781 120.400 -0.112 0.000 2.425 172 D HA 0.199 4.838 4.640 -0.002 0.000 0.240 172 D C 0.464 176.917 176.300 0.255 0.000 1.080 172 D CA -0.459 53.579 54.000 0.063 0.000 0.836 172 D CB 1.656 42.471 40.800 0.024 0.000 1.125 172 D HN 0.223 nan 8.370 nan 0.000 0.525 173 K N 2.103 122.621 120.400 0.196 0.000 2.063 173 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 173 K C 1.405 178.088 176.600 0.137 0.000 1.048 173 K CA 1.302 57.700 56.287 0.186 0.000 0.928 173 K CB 0.137 32.702 32.500 0.108 0.000 0.713 173 K HN 0.522 nan 8.250 nan 0.000 0.442 174 Q N -0.681 119.182 119.800 0.104 0.000 2.291 174 Q HA -0.046 4.293 4.340 -0.002 0.000 0.206 174 Q C 1.347 177.402 176.000 0.093 0.000 0.976 174 Q CA 1.175 57.023 55.803 0.075 0.000 0.875 174 Q CB -0.126 28.645 28.738 0.055 0.000 0.927 174 Q HN 0.291 nan 8.270 nan 0.000 0.450 175 A N 0.685 123.603 122.820 0.163 0.000 2.423 175 A HA 0.070 4.388 4.320 -0.002 0.000 0.246 175 A C 0.430 178.134 177.584 0.201 0.000 1.278 175 A CA -0.306 51.843 52.037 0.188 0.000 0.903 175 A CB -0.036 19.090 19.000 0.210 0.000 0.997 175 A HN 0.200 nan 8.150 nan 0.000 0.510 176 E N 0.713 120.962 120.200 0.082 0.000 2.152 176 E HA 0.278 4.627 4.350 -0.002 0.000 0.285 176 E C 0.351 176.840 176.600 -0.186 0.000 1.043 176 E CA -0.547 55.703 56.400 -0.250 0.000 0.839 176 E CB 0.324 29.815 29.700 -0.348 0.000 1.069 176 E HN 0.215 nan 8.360 nan 0.000 0.399 177 I N 2.674 123.114 120.570 -0.217 0.000 2.400 177 I HA -0.049 4.119 4.170 -0.002 0.000 0.248 177 I C 1.075 177.119 176.117 -0.121 0.000 1.109 177 I CA 0.839 62.071 61.300 -0.113 0.000 1.425 177 I CB -1.163 36.796 38.000 -0.068 0.000 1.094 177 I HN 0.504 nan 8.210 nan 0.000 0.425 178 S N -0.118 115.480 115.700 -0.170 0.000 2.588 178 S HA 0.863 5.332 4.470 -0.002 0.000 0.275 178 S C -0.782 173.714 174.600 -0.174 0.000 1.130 178 S CA -0.604 57.517 58.200 -0.132 0.000 0.855 178 S CB 2.851 66.000 63.200 -0.086 0.000 1.116 178 S HN 0.254 nan 8.310 nan 0.000 0.472 179 A N 1.519 124.268 122.820 -0.118 0.000 2.393 179 A HA 0.823 5.142 4.320 -0.002 0.000 0.306 179 A C 0.165 177.710 177.584 -0.065 0.000 1.050 179 A CA -0.497 51.478 52.037 -0.104 0.000 0.724 179 A CB 1.308 20.261 19.000 -0.079 0.000 1.248 179 A HN 1.789 nan 8.150 nan 0.000 0.424 180 S N 1.705 117.370 115.700 -0.058 0.000 2.576 180 S HA 0.493 4.961 4.470 -0.002 0.000 0.272 180 S C 0.718 175.301 174.600 -0.027 0.000 1.352 180 S CA 0.012 58.188 58.200 -0.041 0.000 1.021 180 S CB 0.606 63.783 63.200 -0.039 0.000 0.887 180 S HN 2.183 nan 8.310 nan 0.000 0.542 181 A N 2.712 125.520 122.820 -0.021 0.000 2.573 181 A HA 0.319 4.638 4.320 -0.002 0.000 0.250 181 A C -1.716 175.864 177.584 -0.007 0.000 1.049 181 A CA -0.730 51.299 52.037 -0.013 0.000 0.767 181 A CB -0.688 18.305 19.000 -0.011 0.000 0.965 181 A HN 0.758 nan 8.150 nan 0.000 0.514 182 P HA 0.155 nan 4.420 nan 0.000 0.227 182 P C 0.559 177.867 177.300 0.013 0.000 1.801 182 P CA 0.225 63.330 63.100 0.009 0.000 0.971 182 P CB 0.480 32.188 31.700 0.013 0.000 1.653 183 T N -2.293 112.266 114.554 0.008 0.000 3.014 183 T HA 0.039 4.387 4.350 -0.002 0.000 0.250 183 T C 1.481 176.187 174.700 0.010 0.000 1.060 183 T CA 1.095 63.200 62.100 0.008 0.000 1.040 183 T CB -0.153 68.717 68.868 0.003 0.000 0.971 183 T HN 0.036 nan 8.240 nan 0.000 0.497 184 S N 1.553 117.259 115.700 0.010 0.000 2.404 184 S HA 0.329 4.797 4.470 -0.002 0.000 0.223 184 S C 0.845 175.459 174.600 0.023 0.000 1.040 184 S CA -0.144 58.062 58.200 0.010 0.000 0.957 184 S CB -0.559 62.643 63.200 0.003 0.000 0.826 184 S HN 0.466 nan 8.310 nan 0.000 0.491 185 L N 2.160 123.402 121.223 0.032 0.000 2.573 185 L HA 0.061 4.400 4.340 -0.002 0.000 0.290 185 L C 0.651 177.561 176.870 0.067 0.000 1.247 185 L CA 0.419 55.291 54.840 0.054 0.000 0.876 185 L CB -0.041 42.051 42.059 0.056 0.000 1.123 185 L HN 0.189 nan 8.230 nan 0.000 0.505 186 R N 1.652 122.215 120.500 0.104 0.000 2.439 186 R HA 0.291 4.629 4.340 -0.002 0.000 0.310 186 R C -0.463 175.966 176.300 0.215 0.000 0.955 186 R CA -0.367 55.814 56.100 0.135 0.000 0.853 186 R CB 1.915 32.282 30.300 0.112 0.000 1.171 186 R HN 0.639 nan 8.270 nan 0.000 0.449 187 S N 1.785 117.587 115.700 0.171 0.000 2.573 187 S HA 0.100 4.569 4.470 -0.002 0.000 0.277 187 S C 0.177 174.919 174.600 0.237 0.000 1.346 187 S CA -0.329 57.968 58.200 0.161 0.000 1.034 187 S CB 0.341 63.609 63.200 0.113 0.000 0.879 187 S HN 0.589 nan 8.310 nan 0.000 0.528 188 c N 0.000 118.677 118.600 0.129 0.000 2.653 188 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 188 c CA 0.000 56.369 56.329 0.066 0.000 1.963 188 c CB 0.000 42.469 42.510 -0.068 0.000 2.134 188 c HN 0.000 nan 8.230 nan 0.000 0.568