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 6q21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLRK L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 T N 2.435 116.960 114.554 -0.048 0.000 2.807 2 T HA 0.411 4.761 4.350 -0.000 0.000 0.279 2 T C -0.923 173.651 174.700 -0.211 0.000 0.993 2 T CA -0.595 61.371 62.100 -0.222 0.000 0.970 2 T CB 1.907 70.532 68.868 -0.405 0.000 0.950 2 T HN 0.612 nan 8.240 nan 0.000 0.441 3 E N 1.872 121.917 120.200 -0.258 0.000 2.216 3 E HA 0.418 4.768 4.350 -0.000 0.000 0.279 3 E C -1.451 175.040 176.600 -0.182 0.000 0.997 3 E CA -0.644 55.691 56.400 -0.108 0.000 0.817 3 E CB 0.750 30.409 29.700 -0.067 0.000 1.096 3 E HN 0.589 nan 8.360 nan 0.000 0.393 4 Y N 2.424 122.728 120.300 0.007 0.000 2.386 4 Y HA 0.262 4.812 4.550 -0.000 0.000 0.334 4 Y C -0.388 175.507 175.900 -0.008 0.000 1.002 4 Y CA -1.193 56.911 58.100 0.006 0.000 1.068 4 Y CB 1.513 39.985 38.460 0.020 0.000 1.203 4 Y HN 0.214 nan 8.280 nan 0.000 0.443 5 K N 4.669 125.137 120.400 0.112 0.000 2.273 5 K HA 0.396 4.716 4.320 -0.000 0.000 0.287 5 K C -1.231 175.343 176.600 -0.043 0.000 1.089 5 K CA -0.446 55.855 56.287 0.025 0.000 0.909 5 K CB 0.795 33.291 32.500 -0.006 0.000 1.123 5 K HN 0.446 nan 8.250 nan 0.000 0.473 6 L N 2.825 124.024 121.223 -0.040 0.000 2.329 6 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 6 L C -0.283 176.504 176.870 -0.139 0.000 1.014 6 L CA -0.910 53.869 54.840 -0.101 0.000 0.814 6 L CB 1.879 43.960 42.059 0.038 0.000 1.257 6 L HN 0.213 nan 8.230 nan 0.000 0.424 7 V N 3.141 122.890 119.914 -0.274 0.000 2.495 7 V HA 0.465 4.584 4.120 -0.000 0.000 0.298 7 V C -0.163 175.894 176.094 -0.062 0.000 1.031 7 V CA -0.889 61.308 62.300 -0.172 0.000 0.871 7 V CB 1.921 33.636 31.823 -0.180 0.000 0.988 7 V HN 0.381 nan 8.190 nan 0.000 0.432 8 V N 5.753 125.635 119.914 -0.053 0.000 2.304 8 V HA 0.266 4.386 4.120 -0.000 0.000 0.262 8 V C 0.238 176.286 176.094 -0.076 0.000 1.061 8 V CA -0.141 62.128 62.300 -0.051 0.000 0.872 8 V CB 1.048 32.861 31.823 -0.018 0.000 1.077 8 V HN 0.640 nan 8.190 nan 0.000 0.480 9 V N 4.351 124.227 119.914 -0.063 0.000 2.837 9 V HA 1.016 5.136 4.120 -0.000 0.000 0.310 9 V C 0.777 176.687 176.094 -0.307 0.000 1.059 9 V CA 0.875 63.083 62.300 -0.155 0.000 1.004 9 V CB 1.699 33.493 31.823 -0.048 0.000 1.045 9 V HN 1.050 nan 8.190 nan 0.000 0.465 10 G N 2.073 110.484 108.800 -0.649 0.000 2.356 10 G HA2 0.550 4.510 3.960 -0.000 0.000 0.266 10 G HA3 0.550 4.510 3.960 -0.000 0.000 0.266 10 G C -1.123 173.544 174.900 -0.390 0.000 1.312 10 G CA -0.019 44.746 45.100 -0.558 0.000 0.922 10 G HN 1.249 nan 8.290 nan 0.000 0.480 11 A N -0.824 121.977 122.820 -0.032 0.000 2.337 11 A HA 0.891 5.211 4.320 -0.000 0.000 0.331 11 A C 0.807 178.456 177.584 0.108 0.000 1.137 11 A CA 0.485 52.600 52.037 0.129 0.000 0.807 11 A CB 1.040 20.167 19.000 0.211 0.000 1.250 11 A HN 2.361 nan 8.150 nan 0.000 0.468 12 G N -0.476 108.402 108.800 0.131 0.000 2.287 12 G HA2 0.461 4.421 3.960 -0.000 0.000 0.235 12 G HA3 0.461 4.421 3.960 -0.000 0.000 0.235 12 G C 1.278 176.240 174.900 0.103 0.000 1.258 12 G CA 0.644 45.814 45.100 0.117 0.000 0.884 12 G HN 2.391 nan 8.290 nan 0.000 0.518 13 G N 0.124 108.979 108.800 0.091 0.000 2.212 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.266 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.266 13 G C 1.487 176.436 174.900 0.081 0.000 0.978 13 G CA 1.214 46.365 45.100 0.084 0.000 0.632 13 G HN 1.966 nan 8.290 nan 0.000 0.537 14 V N -2.298 117.663 119.914 0.079 0.000 2.295 14 V HA 0.396 4.515 4.120 -0.000 0.000 0.246 14 V C 2.180 178.297 176.094 0.039 0.000 1.049 14 V CA 2.586 64.927 62.300 0.068 0.000 1.024 14 V CB -0.628 31.235 31.823 0.066 0.000 0.648 14 V HN 2.283 nan 8.190 nan 0.000 0.447 15 G N -0.956 107.864 108.800 0.032 0.000 2.276 15 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.177 15 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.177 15 G C 0.562 175.462 174.900 -0.001 0.000 1.017 15 G CA 0.225 45.342 45.100 0.029 0.000 0.750 15 G HN 0.447 nan 8.290 nan 0.000 0.506 16 K N 0.845 121.237 120.400 -0.012 0.000 2.032 16 K HA -0.184 4.135 4.320 -0.000 0.000 0.218 16 K C 2.628 179.198 176.600 -0.050 0.000 1.054 16 K CA 2.090 58.357 56.287 -0.033 0.000 0.941 16 K CB -0.354 32.129 32.500 -0.029 0.000 0.720 16 K HN 0.309 nan 8.250 nan 0.000 0.449 17 S N 0.657 116.326 115.700 -0.051 0.000 2.365 17 S HA -0.236 4.234 4.470 -0.000 0.000 0.221 17 S C 2.187 176.684 174.600 -0.172 0.000 1.037 17 S CA 1.458 59.583 58.200 -0.125 0.000 1.060 17 S CB -0.546 62.631 63.200 -0.038 0.000 0.974 17 S HN 0.515 nan 8.310 nan 0.000 0.427 18 A N 1.270 124.037 122.820 -0.088 0.000 1.958 18 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 18 A C 2.157 179.726 177.584 -0.025 0.000 1.178 18 A CA 1.567 53.574 52.037 -0.050 0.000 0.642 18 A CB -0.922 18.149 19.000 0.118 0.000 0.816 18 A HN 0.453 nan 8.150 nan 0.000 0.453 19 L N -1.119 120.095 121.223 -0.014 0.000 1.955 19 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 19 L C 2.921 179.791 176.870 0.000 0.000 1.072 19 L CA 2.062 56.923 54.840 0.034 0.000 0.755 19 L CB -1.093 40.997 42.059 0.051 0.000 0.888 19 L HN 0.409 nan 8.230 nan 0.000 0.432 20 T N 0.757 115.256 114.554 -0.091 0.000 2.555 20 T HA -0.264 4.085 4.350 -0.000 0.000 0.264 20 T C 1.773 176.204 174.700 -0.447 0.000 1.083 20 T CA 2.168 64.071 62.100 -0.328 0.000 1.179 20 T CB -0.575 68.004 68.868 -0.482 0.000 0.863 20 T HN 0.457 nan 8.240 nan 0.000 0.412 21 I N 0.586 120.879 120.570 -0.461 0.000 2.399 21 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 21 I C 2.249 178.257 176.117 -0.183 0.000 1.146 21 I CA 1.602 62.684 61.300 -0.365 0.000 1.412 21 I CB -0.587 37.169 38.000 -0.407 0.000 1.076 21 I HN 0.067 nan 8.210 nan 0.000 0.432 22 Q N 0.459 120.170 119.800 -0.148 0.000 2.119 22 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 22 Q C 2.264 178.208 176.000 -0.094 0.000 0.972 22 Q CA 1.785 57.552 55.803 -0.059 0.000 0.847 22 Q CB -0.416 28.319 28.738 -0.004 0.000 0.903 22 Q HN 0.626 nan 8.270 nan 0.000 0.433 23 L N 0.158 121.260 121.223 -0.201 0.000 2.005 23 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 23 L C 1.958 178.706 176.870 -0.203 0.000 1.072 23 L CA 1.374 56.044 54.840 -0.283 0.000 0.744 23 L CB -0.533 41.136 42.059 -0.651 0.000 0.895 23 L HN 0.066 nan 8.230 nan 0.000 0.433 24 I N -0.666 119.776 120.570 -0.212 0.000 2.186 24 I HA -0.238 3.932 4.170 -0.000 0.000 0.228 24 I C 2.074 178.175 176.117 -0.026 0.000 1.062 24 I CA 1.128 62.369 61.300 -0.099 0.000 1.347 24 I CB -0.646 37.326 38.000 -0.047 0.000 1.122 24 I HN 0.198 nan 8.210 nan 0.000 0.402 25 Q N 0.788 120.596 119.800 0.014 0.000 2.591 25 Q HA -0.128 4.212 4.340 -0.000 0.000 0.219 25 Q C 0.814 176.876 176.000 0.103 0.000 0.981 25 Q CA 0.727 56.574 55.803 0.074 0.000 0.945 25 Q CB -1.091 27.753 28.738 0.177 0.000 0.985 25 Q HN 0.471 nan 8.270 nan 0.000 0.542 26 N N 0.185 118.920 118.700 0.057 0.000 2.653 26 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 26 N C -0.556 175.042 175.510 0.147 0.000 1.154 26 N CA 1.170 54.256 53.050 0.060 0.000 0.780 26 N CB -0.384 38.120 38.487 0.029 0.000 1.155 26 N HN 0.624 nan 8.380 nan 0.000 0.570 27 H N -1.751 117.314 119.070 -0.008 0.000 2.797 27 H HA 0.412 4.968 4.556 -0.000 0.000 0.372 27 H C -1.123 174.234 175.328 0.048 0.000 1.168 27 H CA -1.094 54.972 56.048 0.028 0.000 1.163 27 H CB 0.248 30.021 29.762 0.019 0.000 1.778 27 H HN 0.017 nan 8.280 nan 0.000 0.551 28 F N 2.237 122.028 119.950 -0.265 0.000 2.438 28 F HA 0.434 4.961 4.527 -0.000 0.000 0.356 28 F C -0.932 174.664 175.800 -0.339 0.000 1.099 28 F CA -0.429 57.410 58.000 -0.269 0.000 1.185 28 F CB 0.600 39.531 39.000 -0.116 0.000 1.115 28 F HN 0.296 nan 8.300 nan 0.000 0.526 29 V N 6.928 125.980 119.914 -1.436 0.000 2.380 29 V HA 0.192 4.312 4.120 -0.000 0.000 0.286 29 V C -0.698 174.811 176.094 -0.975 0.000 1.015 29 V CA -0.723 60.968 62.300 -1.016 0.000 0.834 29 V CB 1.349 32.864 31.823 -0.513 0.000 1.009 29 V HN 0.734 nan 8.190 nan 0.000 0.428 30 D N 2.400 122.321 120.400 -0.798 0.000 2.722 30 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 30 D C 0.507 176.723 176.300 -0.140 0.000 1.249 30 D CA -0.207 53.610 54.000 -0.305 0.000 0.830 30 D CB 0.733 41.498 40.800 -0.060 0.000 1.025 30 D HN 0.668 nan 8.370 nan 0.000 0.486 31 E N -1.241 118.880 120.200 -0.132 0.000 2.617 31 E HA 0.062 4.412 4.350 -0.000 0.000 0.208 31 E C -0.336 176.261 176.600 -0.005 0.000 0.888 31 E CA -0.529 55.839 56.400 -0.053 0.000 1.485 31 E CB 0.067 29.729 29.700 -0.062 0.000 1.482 31 E HN 0.090 nan 8.360 nan 0.000 0.813 32 Y N 3.020 123.254 120.300 -0.110 0.000 2.811 32 Y HA -0.030 4.520 4.550 -0.000 0.000 0.334 32 Y C 0.572 176.451 175.900 -0.036 0.000 1.247 32 Y CA -0.053 58.008 58.100 -0.066 0.000 1.526 32 Y CB 0.278 38.695 38.460 -0.071 0.000 1.284 32 Y HN -0.074 nan 8.280 nan 0.000 0.586 33 D N 6.382 126.572 120.400 -0.350 0.000 2.488 33 D HA 0.056 4.695 4.640 -0.000 0.000 0.238 33 D C -2.464 173.802 176.300 -0.057 0.000 1.138 33 D CA -0.852 53.020 54.000 -0.214 0.000 0.873 33 D CB 0.564 41.158 40.800 -0.343 0.000 1.183 33 D HN 0.221 nan 8.370 nan 0.000 0.458 34 P HA 0.071 nan 4.420 nan 0.000 0.269 34 P C -0.340 176.942 177.300 -0.029 0.000 1.252 34 P CA -0.041 63.083 63.100 0.040 0.000 0.780 34 P CB 0.408 32.166 31.700 0.096 0.000 0.829 35 T N 2.940 117.502 114.554 0.013 0.000 2.640 35 T HA 0.191 4.540 4.350 -0.000 0.000 0.316 35 T C 1.539 176.183 174.700 -0.094 0.000 1.036 35 T CA 0.181 62.277 62.100 -0.006 0.000 1.009 35 T CB 0.338 69.255 68.868 0.081 0.000 1.017 35 T HN 0.281 nan 8.240 nan 0.000 0.530 36 I N -1.957 118.583 120.570 -0.049 0.000 3.639 36 I HA 0.344 4.514 4.170 -0.000 0.000 0.265 36 I C -0.035 176.120 176.117 0.063 0.000 1.087 36 I CA -0.247 61.054 61.300 0.001 0.000 1.427 36 I CB 0.479 38.448 38.000 -0.053 0.000 1.824 36 I HN 0.382 nan 8.210 nan 0.000 0.391 37 E N 2.890 123.116 120.200 0.042 0.000 2.307 37 E HA 0.281 4.631 4.350 -0.000 0.000 0.280 37 E C -2.267 174.363 176.600 0.051 0.000 0.900 37 E CA -0.231 56.200 56.400 0.052 0.000 0.790 37 E CB 2.090 31.832 29.700 0.070 0.000 1.261 37 E HN 0.385 nan 8.360 nan 0.000 0.405 38 D N 2.126 122.573 120.400 0.079 0.000 2.977 38 D HA 0.262 4.902 4.640 -0.000 0.000 0.220 38 D C -0.812 175.532 176.300 0.073 0.000 1.267 38 D CA -0.485 53.563 54.000 0.080 0.000 0.884 38 D CB 1.589 42.498 40.800 0.183 0.000 1.667 38 D HN 0.120 nan 8.370 nan 0.000 0.536 39 S N 0.569 116.154 115.700 -0.192 0.000 2.578 39 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 39 S C -1.594 172.714 174.600 -0.486 0.000 1.091 39 S CA -0.485 57.622 58.200 -0.154 0.000 1.032 39 S CB 0.678 63.840 63.200 -0.063 0.000 1.064 39 S HN 0.358 nan 8.310 nan 0.000 0.508 40 Y N 0.846 121.116 120.300 -0.050 0.000 2.504 40 Y HA 0.561 5.111 4.550 -0.000 0.000 0.344 40 Y C 0.042 175.907 175.900 -0.058 0.000 1.023 40 Y CA -0.935 57.127 58.100 -0.065 0.000 1.020 40 Y CB 1.600 39.999 38.460 -0.102 0.000 1.282 40 Y HN 0.468 nan 8.280 nan 0.000 0.454 41 R N 1.551 122.101 120.500 0.083 0.000 2.621 41 R HA 0.675 5.014 4.340 -0.000 0.000 0.292 41 R C -1.408 174.910 176.300 0.030 0.000 0.969 41 R CA -1.222 54.903 56.100 0.040 0.000 0.887 41 R CB 2.328 32.636 30.300 0.013 0.000 1.180 41 R HN 0.487 nan 8.270 nan 0.000 0.450 42 K N 1.574 121.985 120.400 0.019 0.000 2.482 42 K HA 0.172 4.492 4.320 -0.000 0.000 0.251 42 K C -1.568 175.046 176.600 0.022 0.000 0.936 42 K CA -0.565 55.726 56.287 0.008 0.000 0.791 42 K CB 1.968 34.452 32.500 -0.026 0.000 1.213 42 K HN 0.469 nan 8.250 nan 0.000 0.428 43 Q N 3.905 123.715 119.800 0.016 0.000 2.314 43 Q HA 0.641 4.981 4.340 -0.000 0.000 0.259 43 Q C -1.520 174.484 176.000 0.007 0.000 0.951 43 Q CA -0.639 55.174 55.803 0.016 0.000 0.909 43 Q CB 1.525 30.268 28.738 0.010 0.000 1.236 43 Q HN 0.517 nan 8.270 nan 0.000 0.444 44 V N 3.482 123.397 119.914 0.001 0.000 3.258 44 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 44 V C -1.923 174.127 176.094 -0.072 0.000 1.376 44 V CA -0.723 61.556 62.300 -0.036 0.000 1.063 44 V CB 2.514 34.316 31.823 -0.035 0.000 1.103 44 V HN 0.571 nan 8.190 nan 0.000 0.451 45 V N 4.505 124.346 119.914 -0.122 0.000 2.495 45 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 45 V C -0.907 175.045 176.094 -0.236 0.000 1.031 45 V CA -0.272 61.952 62.300 -0.127 0.000 0.871 45 V CB 1.457 33.233 31.823 -0.077 0.000 0.988 45 V HN 0.722 nan 8.190 nan 0.000 0.432 46 I N 5.546 125.990 120.570 -0.211 0.000 2.534 46 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 46 I C -0.562 175.479 176.117 -0.127 0.000 1.077 46 I CA -0.474 60.669 61.300 -0.262 0.000 1.051 46 I CB 1.970 39.777 38.000 -0.322 0.000 1.234 46 I HN 0.669 nan 8.210 nan 0.000 0.425 47 D N 4.850 125.189 120.400 -0.101 0.000 2.800 47 D HA -0.173 4.467 4.640 -0.000 0.000 0.232 47 D C 1.091 177.370 176.300 -0.035 0.000 1.137 47 D CA 1.601 55.571 54.000 -0.050 0.000 0.718 47 D CB -1.255 39.526 40.800 -0.032 0.000 1.084 47 D HN 1.151 nan 8.370 nan 0.000 0.432 48 G N 0.121 108.894 108.800 -0.045 0.000 2.187 48 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.261 48 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.261 48 G C 0.100 174.988 174.900 -0.020 0.000 1.000 48 G CA 0.951 46.033 45.100 -0.030 0.000 0.718 48 G HN 0.683 nan 8.290 nan 0.000 0.519 49 E N 0.130 120.318 120.200 -0.020 0.000 2.191 49 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 49 E C -0.419 176.182 176.600 0.002 0.000 0.948 49 E CA -0.524 55.880 56.400 0.006 0.000 0.802 49 E CB 0.989 30.714 29.700 0.041 0.000 1.137 49 E HN 0.050 nan 8.360 nan 0.000 0.397 50 T N 3.357 117.921 114.554 0.015 0.000 2.743 50 T HA 0.305 4.655 4.350 -0.000 0.000 0.293 50 T C -0.727 174.006 174.700 0.055 0.000 0.945 50 T CA -0.323 61.785 62.100 0.015 0.000 1.030 50 T CB 0.171 69.042 68.868 0.005 0.000 0.912 50 T HN 0.409 nan 8.240 nan 0.000 0.483 51 C N 4.212 123.551 119.300 0.065 0.000 2.417 51 C HA 0.645 5.104 4.460 -0.000 0.000 0.324 51 C C -0.167 174.894 174.990 0.117 0.000 1.240 51 C CA -0.994 58.115 59.018 0.153 0.000 1.632 51 C CB 0.560 28.392 27.740 0.153 0.000 2.241 51 C HN 0.776 nan 8.230 nan 0.000 0.499 52 L N 4.450 125.762 121.223 0.149 0.000 2.301 52 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 52 L C -0.561 176.400 176.870 0.153 0.000 1.022 52 L CA -0.009 54.892 54.840 0.102 0.000 0.854 52 L CB 0.383 42.472 42.059 0.050 0.000 1.226 52 L HN 0.604 nan 8.230 nan 0.000 0.429 53 L N 4.502 125.797 121.223 0.121 0.000 2.342 53 L HA 0.244 4.583 4.340 -0.000 0.000 0.285 53 L C -0.269 176.644 176.870 0.072 0.000 1.095 53 L CA -0.166 54.739 54.840 0.108 0.000 0.843 53 L CB 0.322 42.409 42.059 0.047 0.000 1.201 53 L HN 0.544 nan 8.230 nan 0.000 0.445 54 D N 5.022 125.473 120.400 0.086 0.000 2.456 54 D HA 0.340 4.980 4.640 -0.000 0.000 0.219 54 D C -0.250 176.082 176.300 0.053 0.000 1.126 54 D CA -0.199 53.836 54.000 0.058 0.000 0.890 54 D CB 0.606 41.433 40.800 0.046 0.000 1.025 54 D HN 0.262 nan 8.370 nan 0.000 0.511 55 I N 3.959 124.566 120.570 0.063 0.000 2.307 55 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 55 I C -0.190 175.990 176.117 0.104 0.000 1.021 55 I CA -1.091 60.250 61.300 0.069 0.000 1.224 55 I CB 1.368 39.386 38.000 0.029 0.000 1.376 55 I HN 0.162 nan 8.210 nan 0.000 0.470 56 L N 6.945 128.188 121.223 0.033 0.000 2.268 56 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 56 L C -0.214 176.650 176.870 -0.010 0.000 1.064 56 L CA 0.031 54.877 54.840 0.010 0.000 0.824 56 L CB 0.551 42.559 42.059 -0.084 0.000 1.202 56 L HN 0.433 nan 8.230 nan 0.000 0.433 57 D N 3.699 124.142 120.400 0.072 0.000 2.393 57 D HA 0.153 4.793 4.640 -0.000 0.000 0.232 57 D C 0.112 176.414 176.300 0.003 0.000 1.192 57 D CA 0.113 54.127 54.000 0.023 0.000 0.882 57 D CB 0.563 41.375 40.800 0.019 0.000 1.038 57 D HN 0.620 nan 8.370 nan 0.000 0.499 58 T N 1.729 116.239 114.554 -0.074 0.000 2.729 58 T HA 0.702 5.051 4.350 -0.000 0.000 0.298 58 T C -0.340 174.375 174.700 0.024 0.000 1.013 58 T CA -0.191 61.864 62.100 -0.075 0.000 0.957 58 T CB 0.749 69.482 68.868 -0.224 0.000 1.130 58 T HN 0.531 nan 8.240 nan 0.000 0.526 59 A N -0.893 121.983 122.820 0.093 0.000 2.566 59 A HA 0.789 5.108 4.320 -0.000 0.000 0.292 59 A C 0.433 178.132 177.584 0.190 0.000 1.112 59 A CA -0.122 51.992 52.037 0.129 0.000 0.707 59 A CB 1.351 20.436 19.000 0.140 0.000 1.302 59 A HN 0.851 nan 8.150 nan 0.000 0.409 60 G N -1.280 107.633 108.800 0.189 0.000 2.508 60 G HA2 0.418 4.377 3.960 -0.000 0.000 0.217 60 G HA3 0.418 4.377 3.960 -0.000 0.000 0.217 60 G C 0.692 175.723 174.900 0.218 0.000 2.004 60 G CA 1.183 46.417 45.100 0.224 0.000 0.750 60 G HN 1.039 nan 8.290 nan 0.000 0.730 61 Q N 0.017 119.925 119.800 0.180 0.000 2.267 61 Q HA -0.271 4.069 4.340 -0.000 0.000 0.429 61 Q C -0.540 175.500 176.000 0.067 0.000 0.637 61 Q CA 2.351 58.245 55.803 0.153 0.000 0.942 61 Q CB -1.097 27.761 28.738 0.199 0.000 2.719 61 Q HN 0.646 nan 8.270 nan 0.000 0.927 62 E N 0.024 120.213 120.200 -0.018 0.000 2.343 62 E HA 0.451 4.801 4.350 -0.000 0.000 0.260 62 E C -0.103 176.107 176.600 -0.650 0.000 0.908 62 E CA 0.193 56.470 56.400 -0.205 0.000 0.814 62 E CB 1.897 31.540 29.700 -0.096 0.000 1.302 62 E HN 0.516 nan 8.360 nan 0.000 0.408 63 E N 1.552 121.446 120.200 -0.511 0.000 3.699 63 E HA -0.213 4.137 4.350 -0.000 0.000 0.153 63 E C -0.327 176.067 176.600 -0.342 0.000 0.917 63 E CA 1.352 57.452 56.400 -0.499 0.000 2.801 63 E CB -1.007 28.347 29.700 -0.576 0.000 1.462 63 E HN 0.639 nan 8.360 nan 0.000 0.647 64 Y N 0.741 121.073 120.300 0.053 0.000 3.515 64 Y HA -0.282 4.268 4.550 -0.000 0.000 0.214 64 Y C 1.412 177.350 175.900 0.063 0.000 1.166 64 Y CA 1.942 60.082 58.100 0.066 0.000 1.435 64 Y CB -2.801 35.705 38.460 0.076 0.000 1.414 64 Y HN 0.321 nan 8.280 nan 0.000 0.608 65 S N -2.312 113.532 115.700 0.240 0.000 4.158 65 S HA -0.377 4.093 4.470 -0.000 0.000 0.538 65 S C 1.481 176.144 174.600 0.105 0.000 1.570 65 S CA 3.181 61.477 58.200 0.160 0.000 3.943 65 S CB -1.451 61.855 63.200 0.177 0.000 1.469 65 S HN 1.723 nan 8.310 nan 0.000 0.455 66 A N -0.938 121.949 122.820 0.112 0.000 2.704 66 A HA 0.621 4.941 4.320 -0.000 0.000 0.260 66 A C 1.217 178.839 177.584 0.063 0.000 1.144 66 A CA 0.766 52.845 52.037 0.070 0.000 0.985 66 A CB -0.140 18.893 19.000 0.056 0.000 1.256 66 A HN 0.306 nan 8.150 nan 0.000 0.598 67 M N 0.714 120.386 119.600 0.119 0.000 3.554 67 M HA -0.250 4.230 4.480 -0.000 0.000 0.291 67 M C 2.159 178.389 176.300 -0.118 0.000 1.046 67 M CA 2.561 57.950 55.300 0.149 0.000 1.059 67 M CB -0.606 32.227 32.600 0.388 0.000 1.183 67 M HN 0.522 nan 8.290 nan 0.000 0.607 68 R N 0.192 120.559 120.500 -0.222 0.000 2.288 68 R HA -0.331 4.009 4.340 -0.000 0.000 0.239 68 R C 1.668 177.567 176.300 -0.669 0.000 1.109 68 R CA 2.279 57.997 56.100 -0.637 0.000 0.896 68 R CB -2.124 28.063 30.300 -0.189 0.000 0.967 68 R HN 0.576 nan 8.270 nan 0.000 0.420 69 D N 0.562 120.783 120.400 -0.300 0.000 4.742 69 D HA -0.252 4.388 4.640 -0.000 0.000 0.284 69 D C 0.408 176.598 176.300 -0.183 0.000 1.470 69 D CA 1.901 55.788 54.000 -0.188 0.000 0.932 69 D CB -0.264 40.475 40.800 -0.100 0.000 0.901 69 D HN 0.533 nan 8.370 nan 0.000 0.689 70 Q N -0.751 118.940 119.800 -0.181 0.000 2.483 70 Q HA 0.293 4.633 4.340 -0.000 0.000 0.245 70 Q C -0.726 175.303 176.000 0.048 0.000 0.902 70 Q CA -0.345 55.423 55.803 -0.058 0.000 0.767 70 Q CB 1.642 30.384 28.738 0.007 0.000 1.341 70 Q HN 0.440 nan 8.270 nan 0.000 0.453 71 Y N -1.378 118.991 120.300 0.115 0.000 2.466 71 Y HA 0.377 4.927 4.550 -0.000 0.000 0.285 71 Y C -0.187 175.841 175.900 0.214 0.000 1.088 71 Y CA -0.640 57.543 58.100 0.138 0.000 1.039 71 Y CB 0.046 38.583 38.460 0.129 0.000 1.363 71 Y HN 0.324 nan 8.280 nan 0.000 0.570 72 M N 2.289 122.167 119.600 0.463 0.000 2.241 72 M HA 0.435 4.914 4.480 -0.000 0.000 0.335 72 M C 0.919 177.357 176.300 0.230 0.000 1.122 72 M CA 0.899 56.448 55.300 0.414 0.000 1.164 72 M CB 0.674 33.357 32.600 0.139 0.000 1.459 72 M HN 0.413 nan 8.290 nan 0.000 0.461 73 R N -1.557 119.072 120.500 0.215 0.000 1.547 73 R HA -0.188 4.151 4.340 -0.000 0.000 0.110 73 R C 1.320 177.707 176.300 0.146 0.000 0.906 73 R CA 1.455 57.638 56.100 0.138 0.000 1.919 73 R CB -1.893 28.463 30.300 0.094 0.000 0.568 73 R HN 0.895 nan 8.270 nan 0.000 0.690 74 T N -1.271 113.382 114.554 0.164 0.000 3.040 74 T HA 0.230 4.580 4.350 -0.000 0.000 0.252 74 T C 1.091 175.844 174.700 0.090 0.000 1.064 74 T CA 0.564 62.736 62.100 0.120 0.000 1.110 74 T CB 0.330 69.260 68.868 0.104 0.000 0.921 74 T HN 0.441 nan 8.240 nan 0.000 0.480 75 G N 0.700 109.573 108.800 0.122 0.000 2.441 75 G HA2 0.317 4.277 3.960 -0.000 0.000 0.243 75 G HA3 0.317 4.277 3.960 -0.000 0.000 0.243 75 G C 0.209 175.006 174.900 -0.171 0.000 1.281 75 G CA -0.399 44.610 45.100 -0.151 0.000 0.854 75 G HN 0.439 nan 8.290 nan 0.000 0.560 76 E N 0.881 120.936 120.200 -0.243 0.000 2.201 76 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 76 E C 1.266 177.766 176.600 -0.166 0.000 0.957 76 E CA 0.420 56.768 56.400 -0.087 0.000 0.858 76 E CB 0.649 30.363 29.700 0.024 0.000 0.816 76 E HN 0.561 nan 8.360 nan 0.000 0.475 77 G N 0.169 108.727 108.800 -0.404 0.000 2.620 77 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 77 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 77 G C -1.466 173.017 174.900 -0.694 0.000 1.347 77 G CA -0.622 44.281 45.100 -0.329 0.000 0.971 77 G HN -0.057 nan 8.290 nan 0.000 0.488 78 F N 0.312 120.247 119.950 -0.025 0.000 2.529 78 F HA 0.488 5.015 4.527 -0.000 0.000 0.320 78 F C -0.234 175.514 175.800 -0.087 0.000 1.118 78 F CA -0.879 57.096 58.000 -0.041 0.000 0.915 78 F CB 2.543 41.526 39.000 -0.027 0.000 1.161 78 F HN 0.285 nan 8.300 nan 0.000 0.445 79 L N 4.199 125.427 121.223 0.007 0.000 2.259 79 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 79 L C -0.850 175.988 176.870 -0.052 0.000 1.051 79 L CA -0.270 54.504 54.840 -0.110 0.000 0.824 79 L CB 0.148 42.032 42.059 -0.291 0.000 1.206 79 L HN 0.709 nan 8.230 nan 0.000 0.429 80 C N 5.232 124.524 119.300 -0.014 0.000 2.322 80 C HA 0.495 4.954 4.460 -0.000 0.000 0.343 80 C C 0.432 175.426 174.990 0.007 0.000 1.190 80 C CA -1.028 57.986 59.018 -0.007 0.000 1.704 80 C CB -0.643 27.118 27.740 0.035 0.000 2.293 80 C HN 0.526 nan 8.230 nan 0.000 0.523 81 V N 4.662 124.552 119.914 -0.040 0.000 2.612 81 V HA 0.759 4.878 4.120 -0.000 0.000 0.301 81 V C -0.152 176.007 176.094 0.107 0.000 1.046 81 V CA -0.423 61.857 62.300 -0.033 0.000 0.946 81 V CB 1.313 33.080 31.823 -0.093 0.000 1.003 81 V HN 0.765 nan 8.190 nan 0.000 0.459 82 F N 0.965 120.964 119.950 0.081 0.000 2.685 82 F HA 0.954 5.481 4.527 -0.000 0.000 0.315 82 F C -0.408 175.469 175.800 0.129 0.000 1.126 82 F CA -1.413 56.668 58.000 0.134 0.000 0.950 82 F CB 1.252 40.394 39.000 0.236 0.000 1.360 82 F HN 0.656 nan 8.300 nan 0.000 0.469 83 A N 1.804 124.857 122.820 0.388 0.000 2.324 83 A HA 0.672 4.991 4.320 -0.000 0.000 0.330 83 A C 0.313 178.133 177.584 0.393 0.000 1.165 83 A CA -0.532 51.634 52.037 0.216 0.000 0.813 83 A CB 0.747 19.842 19.000 0.159 0.000 1.197 83 A HN 0.847 nan 8.150 nan 0.000 0.484 84 I N 1.182 121.880 120.570 0.213 0.000 2.614 84 I HA -0.146 4.024 4.170 -0.000 0.000 0.258 84 I C 1.634 177.837 176.117 0.143 0.000 1.189 84 I CA 1.407 62.840 61.300 0.222 0.000 1.462 84 I CB -0.323 37.731 38.000 0.091 0.000 1.092 84 I HN 0.793 nan 8.210 nan 0.000 0.442 85 N N -0.434 118.336 118.700 0.117 0.000 2.273 85 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 85 N C -0.175 175.387 175.510 0.088 0.000 1.134 85 N CA 0.034 53.130 53.050 0.077 0.000 0.856 85 N CB -0.284 38.237 38.487 0.057 0.000 1.068 85 N HN 0.150 nan 8.380 nan 0.000 0.510 86 N N -0.270 118.507 118.700 0.128 0.000 2.607 86 N HA 0.203 4.943 4.740 -0.000 0.000 0.271 86 N C -0.100 175.484 175.510 0.125 0.000 1.142 86 N CA -0.235 52.889 53.050 0.124 0.000 0.810 86 N CB 1.110 39.680 38.487 0.139 0.000 1.306 86 N HN -0.090 nan 8.380 nan 0.000 0.536 87 T N 1.301 115.891 114.554 0.060 0.000 2.881 87 T HA -0.081 4.268 4.350 -0.000 0.000 0.270 87 T C 1.532 176.291 174.700 0.099 0.000 1.068 87 T CA 0.869 62.987 62.100 0.029 0.000 1.131 87 T CB 0.153 69.010 68.868 -0.017 0.000 0.871 87 T HN 0.299 nan 8.240 nan 0.000 0.479 88 K N 1.478 121.939 120.400 0.101 0.000 2.167 88 K HA -0.006 4.313 4.320 -0.000 0.000 0.203 88 K C 2.679 179.366 176.600 0.145 0.000 1.052 88 K CA 1.138 57.489 56.287 0.107 0.000 0.956 88 K CB -0.359 32.191 32.500 0.084 0.000 0.735 88 K HN 0.502 nan 8.250 nan 0.000 0.451 89 S N 0.047 115.856 115.700 0.183 0.000 2.383 89 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 89 S C 2.021 176.778 174.600 0.263 0.000 1.030 89 S CA 0.914 59.258 58.200 0.240 0.000 1.002 89 S CB -0.719 62.655 63.200 0.290 0.000 0.829 89 S HN 0.333 nan 8.310 nan 0.000 0.467 90 F N 2.566 122.501 119.950 -0.025 0.000 2.186 90 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 90 F C 2.176 177.891 175.800 -0.142 0.000 1.090 90 F CA 1.572 59.384 58.000 -0.312 0.000 1.307 90 F CB -0.235 38.373 39.000 -0.654 0.000 1.019 90 F HN 0.176 nan 8.300 nan 0.000 0.489 91 E N 0.079 120.326 120.200 0.078 0.000 2.208 91 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 91 E C 1.709 178.314 176.600 0.009 0.000 0.988 91 E CA 1.156 57.553 56.400 -0.004 0.000 0.828 91 E CB -0.241 29.491 29.700 0.054 0.000 0.763 91 E HN 0.421 nan 8.360 nan 0.000 0.478 92 D N 0.640 121.084 120.400 0.073 0.000 2.178 92 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 92 D C 1.777 178.191 176.300 0.190 0.000 0.980 92 D CA 0.621 54.699 54.000 0.131 0.000 0.842 92 D CB -0.045 40.884 40.800 0.215 0.000 0.948 92 D HN 0.150 nan 8.370 nan 0.000 0.472 93 I N 1.459 122.116 120.570 0.146 0.000 2.145 93 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 93 I C 2.357 178.550 176.117 0.127 0.000 1.075 93 I CA 1.390 62.782 61.300 0.153 0.000 1.332 93 I CB -1.563 36.433 38.000 -0.007 0.000 1.033 93 I HN 0.276 nan 8.210 nan 0.000 0.410 94 H N 1.134 120.204 119.070 0.001 0.000 2.489 94 H HA -0.166 4.390 4.556 -0.000 0.000 0.295 94 H C 1.816 177.131 175.328 -0.021 0.000 1.082 94 H CA 1.286 57.356 56.048 0.036 0.000 1.295 94 H CB 0.497 30.271 29.762 0.020 0.000 1.380 94 H HN 0.401 nan 8.280 nan 0.000 0.548 95 Q N -0.112 119.592 119.800 -0.161 0.000 2.123 95 Q HA -0.079 4.261 4.340 -0.000 0.000 0.196 95 Q C 2.111 177.907 176.000 -0.340 0.000 0.958 95 Q CA 0.722 56.335 55.803 -0.317 0.000 0.841 95 Q CB -0.852 27.729 28.738 -0.263 0.000 0.915 95 Q HN 0.549 nan 8.270 nan 0.000 0.455 96 Y N 1.368 121.588 120.300 -0.133 0.000 2.128 96 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 96 Y C 2.541 178.305 175.900 -0.226 0.000 1.154 96 Y CA 1.309 59.332 58.100 -0.129 0.000 1.149 96 Y CB -0.263 38.160 38.460 -0.063 0.000 0.976 96 Y HN 0.040 nan 8.280 nan 0.000 0.505 97 R N 0.862 121.307 120.500 -0.093 0.000 2.143 97 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 97 R C 1.933 178.056 176.300 -0.294 0.000 1.126 97 R CA 2.185 58.123 56.100 -0.270 0.000 0.927 97 R CB -0.572 29.515 30.300 -0.355 0.000 0.860 97 R HN 0.397 nan 8.270 nan 0.000 0.433 98 E N 0.784 120.777 120.200 -0.344 0.000 2.085 98 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 98 E C 2.027 178.493 176.600 -0.223 0.000 0.994 98 E CA 1.475 57.691 56.400 -0.307 0.000 0.801 98 E CB -0.231 29.224 29.700 -0.408 0.000 0.743 98 E HN 0.607 nan 8.360 nan 0.000 0.453 99 Q N 0.192 119.862 119.800 -0.216 0.000 2.119 99 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 99 Q C 2.459 178.349 176.000 -0.184 0.000 0.972 99 Q CA 0.888 56.585 55.803 -0.176 0.000 0.847 99 Q CB -0.291 28.351 28.738 -0.160 0.000 0.903 99 Q HN 0.298 nan 8.270 nan 0.000 0.433 100 I N 1.552 121.972 120.570 -0.251 0.000 2.127 100 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 100 I C 2.125 178.111 176.117 -0.217 0.000 1.075 100 I CA 1.473 62.571 61.300 -0.337 0.000 1.334 100 I CB -0.395 37.211 38.000 -0.655 0.000 1.040 100 I HN 0.141 nan 8.210 nan 0.000 0.405 101 K N 0.865 121.148 120.400 -0.195 0.000 2.160 101 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 101 K C 2.168 178.717 176.600 -0.085 0.000 1.047 101 K CA 1.880 58.093 56.287 -0.123 0.000 0.930 101 K CB -0.289 32.143 32.500 -0.114 0.000 0.720 101 K HN 0.516 nan 8.250 nan 0.000 0.450 102 R N 0.225 120.667 120.500 -0.096 0.000 2.080 102 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 102 R C 1.993 178.261 176.300 -0.053 0.000 1.107 102 R CA 0.834 56.894 56.100 -0.067 0.000 0.980 102 R CB -0.683 29.576 30.300 -0.068 0.000 0.879 102 R HN -0.108 nan 8.270 nan 0.000 0.439 103 V N 1.439 121.313 119.914 -0.067 0.000 2.490 103 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 103 V C 1.767 177.858 176.094 -0.005 0.000 1.061 103 V CA 1.755 64.033 62.300 -0.037 0.000 1.064 103 V CB -0.431 31.370 31.823 -0.037 0.000 0.670 103 V HN 0.191 nan 8.190 nan 0.000 0.461 104 K N -0.639 119.756 120.400 -0.010 0.000 2.418 104 K HA 0.006 4.326 4.320 -0.000 0.000 0.195 104 K C 1.282 177.896 176.600 0.024 0.000 1.035 104 K CA 0.744 57.047 56.287 0.027 0.000 1.003 104 K CB -0.275 32.243 32.500 0.030 0.000 0.793 104 K HN 0.399 nan 8.250 nan 0.000 0.494 105 D N -0.643 119.758 120.400 0.003 0.000 3.006 105 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 105 D C -0.594 175.714 176.300 0.015 0.000 1.116 105 D CA 1.554 55.559 54.000 0.008 0.000 0.998 105 D CB -1.236 39.574 40.800 0.018 0.000 1.124 105 D HN 0.324 nan 8.370 nan 0.000 0.413 106 S N -1.455 114.256 115.700 0.018 0.000 2.704 106 S HA 0.602 5.071 4.470 -0.000 0.000 0.296 106 S C -0.067 174.538 174.600 0.010 0.000 1.138 106 S CA -0.381 57.836 58.200 0.028 0.000 0.875 106 S CB 2.012 65.251 63.200 0.064 0.000 1.151 106 S HN -0.095 nan 8.310 nan 0.000 0.500 107 D N -0.244 120.169 120.400 0.022 0.000 2.395 107 D HA 0.279 4.919 4.640 -0.000 0.000 0.226 107 D C 0.432 176.743 176.300 0.018 0.000 1.146 107 D CA 0.045 54.051 54.000 0.010 0.000 0.830 107 D CB 0.063 40.864 40.800 0.000 0.000 0.958 107 D HN 0.477 nan 8.370 nan 0.000 0.501 108 D N -0.452 119.973 120.400 0.041 0.000 2.224 108 D HA -0.063 4.576 4.640 -0.000 0.000 0.205 108 D C 0.401 176.547 176.300 -0.257 0.000 0.965 108 D CA 0.349 54.386 54.000 0.060 0.000 0.852 108 D CB 0.380 41.389 40.800 0.348 0.000 0.947 108 D HN 0.079 nan 8.370 nan 0.000 0.494 109 V N 2.904 122.729 119.914 -0.148 0.000 2.703 109 V HA -0.072 4.048 4.120 -0.000 0.000 0.300 109 V C -2.192 173.827 176.094 -0.125 0.000 1.063 109 V CA -0.597 61.632 62.300 -0.119 0.000 1.240 109 V CB -0.749 31.064 31.823 -0.017 0.000 0.845 109 V HN -0.008 nan 8.190 nan 0.000 0.476 110 P HA 0.502 nan 4.420 nan 0.000 0.282 110 P C -0.376 176.965 177.300 0.069 0.000 1.274 110 P CA 0.083 63.153 63.100 -0.050 0.000 0.770 110 P CB 0.698 32.368 31.700 -0.051 0.000 0.867 111 M N 2.242 121.867 119.600 0.042 0.000 2.618 111 M HA 0.573 5.053 4.480 -0.000 0.000 0.281 111 M C -0.785 175.534 176.300 0.030 0.000 1.267 111 M CA -1.255 54.083 55.300 0.063 0.000 0.845 111 M CB 2.827 35.450 32.600 0.037 0.000 1.732 111 M HN 0.034 nan 8.290 nan 0.000 0.461 112 V N 1.136 121.056 119.914 0.010 0.000 2.577 112 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 112 V C -1.492 174.620 176.094 0.031 0.000 1.042 112 V CA -0.692 61.611 62.300 0.005 0.000 0.872 112 V CB 1.967 33.761 31.823 -0.047 0.000 0.998 112 V HN 0.885 nan 8.190 nan 0.000 0.423 113 L N 6.315 127.621 121.223 0.138 0.000 2.319 113 L HA 0.642 4.982 4.340 -0.000 0.000 0.280 113 L C -0.326 176.652 176.870 0.180 0.000 1.099 113 L CA -0.210 54.784 54.840 0.256 0.000 0.828 113 L CB 1.521 43.856 42.059 0.461 0.000 1.150 113 L HN 0.835 nan 8.230 nan 0.000 0.442 114 V N 4.368 124.304 119.914 0.036 0.000 2.604 114 V HA 0.769 4.888 4.120 -0.000 0.000 0.305 114 V C -0.000 175.820 176.094 -0.456 0.000 1.043 114 V CA -0.236 61.938 62.300 -0.210 0.000 0.888 114 V CB 1.852 33.513 31.823 -0.270 0.000 0.995 114 V HN 0.800 nan 8.190 nan 0.000 0.429 115 G N 4.502 112.974 108.800 -0.546 0.000 2.800 115 G HA2 0.312 4.272 3.960 -0.000 0.000 0.340 115 G HA3 0.312 4.272 3.960 -0.000 0.000 0.340 115 G C -0.290 174.339 174.900 -0.452 0.000 1.089 115 G CA -0.531 44.077 45.100 -0.820 0.000 1.144 115 G HN 0.796 nan 8.290 nan 0.000 0.461 116 N N 1.370 119.834 118.700 -0.392 0.000 2.399 116 N HA 0.188 4.927 4.740 -0.000 0.000 0.250 116 N C 0.814 176.249 175.510 -0.125 0.000 1.272 116 N CA -0.062 52.862 53.050 -0.209 0.000 0.928 116 N CB 0.358 38.756 38.487 -0.148 0.000 1.158 116 N HN 0.546 nan 8.380 nan 0.000 0.463 117 K N -0.328 120.013 120.400 -0.098 0.000 3.299 117 K HA -0.187 4.133 4.320 -0.000 0.000 0.284 117 K C 0.852 177.413 176.600 -0.066 0.000 1.235 117 K CA 0.667 56.912 56.287 -0.070 0.000 0.833 117 K CB -2.513 29.971 32.500 -0.027 0.000 1.330 117 K HN 0.652 nan 8.250 nan 0.000 0.510 118 C N 1.600 120.848 119.300 -0.086 0.000 2.388 118 C HA -0.149 4.310 4.460 -0.000 0.000 0.299 118 C C 2.134 177.087 174.990 -0.061 0.000 1.390 118 C CA 1.578 60.553 59.018 -0.071 0.000 1.808 118 C CB -0.670 27.013 27.740 -0.094 0.000 1.831 118 C HN 0.653 nan 8.230 nan 0.000 0.548 119 D N 0.421 120.776 120.400 -0.075 0.000 2.333 119 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 119 D C 0.747 177.017 176.300 -0.051 0.000 0.984 119 D CA 0.228 54.184 54.000 -0.074 0.000 0.873 119 D CB -0.433 40.301 40.800 -0.111 0.000 0.935 119 D HN 0.522 nan 8.370 nan 0.000 0.521 120 L N 1.113 122.314 121.223 -0.038 0.000 2.416 120 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 120 L C 0.838 177.701 176.870 -0.013 0.000 1.161 120 L CA -0.515 54.313 54.840 -0.020 0.000 0.845 120 L CB 1.075 43.131 42.059 -0.006 0.000 1.119 120 L HN -0.024 nan 8.230 nan 0.000 0.464 121 A N 3.558 126.372 122.820 -0.010 0.000 3.260 121 A HA 0.605 4.925 4.320 -0.000 0.000 0.268 121 A C 0.609 178.193 177.584 -0.001 0.000 1.491 121 A CA 0.249 52.282 52.037 -0.006 0.000 1.181 121 A CB -0.356 18.639 19.000 -0.007 0.000 1.137 121 A HN 0.771 nan 8.150 nan 0.000 0.642 122 A N 0.724 123.546 122.820 0.002 0.000 3.367 122 A HA 0.371 4.691 4.320 -0.000 0.000 0.208 122 A C 0.010 177.601 177.584 0.013 0.000 1.043 122 A CA -0.500 51.541 52.037 0.007 0.000 1.079 122 A CB -0.071 18.936 19.000 0.010 0.000 1.314 122 A HN 0.569 nan 8.150 nan 0.000 0.668 123 R N 0.616 121.121 120.500 0.009 0.000 2.410 123 R HA 0.542 4.882 4.340 -0.000 0.000 0.288 123 R C 0.577 176.878 176.300 0.003 0.000 1.051 123 R CA 0.817 56.926 56.100 0.015 0.000 1.021 123 R CB 0.691 31.000 30.300 0.014 0.000 1.032 123 R HN 0.419 nan 8.270 nan 0.000 0.481 124 T N -0.578 113.977 114.554 0.001 0.000 3.262 124 T HA 0.234 4.583 4.350 -0.000 0.000 0.300 124 T C -0.612 174.042 174.700 -0.078 0.000 0.959 124 T CA -0.373 61.711 62.100 -0.027 0.000 0.936 124 T CB 0.346 69.208 68.868 -0.009 0.000 1.169 124 T HN 0.192 nan 8.240 nan 0.000 0.532 125 V N 1.324 121.191 119.914 -0.078 0.000 2.569 125 V HA 0.480 4.599 4.120 -0.000 0.000 0.301 125 V C -0.529 175.496 176.094 -0.115 0.000 1.044 125 V CA -1.016 61.166 62.300 -0.196 0.000 0.874 125 V CB 1.876 33.553 31.823 -0.244 0.000 1.002 125 V HN 0.360 nan 8.190 nan 0.000 0.424 126 E N 1.987 122.084 120.200 -0.173 0.000 2.301 126 E HA 0.307 4.656 4.350 -0.000 0.000 0.275 126 E C 0.587 177.141 176.600 -0.077 0.000 1.030 126 E CA -0.266 56.078 56.400 -0.093 0.000 0.852 126 E CB 1.536 31.177 29.700 -0.099 0.000 1.060 126 E HN 0.707 nan 8.360 nan 0.000 0.401 127 S N 3.075 118.784 115.700 0.014 0.000 2.359 127 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 127 S C 1.879 176.462 174.600 -0.030 0.000 1.035 127 S CA 1.342 59.588 58.200 0.077 0.000 1.018 127 S CB -0.186 63.096 63.200 0.137 0.000 0.876 127 S HN 0.562 nan 8.310 nan 0.000 0.448 128 R N 1.855 122.337 120.500 -0.030 0.000 2.105 128 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 128 R C 2.125 178.369 176.300 -0.094 0.000 1.135 128 R CA 1.739 57.809 56.100 -0.049 0.000 0.967 128 R CB -0.865 29.415 30.300 -0.035 0.000 0.861 128 R HN 0.530 nan 8.270 nan 0.000 0.442 129 Q N 0.624 120.342 119.800 -0.137 0.000 2.079 129 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 129 Q C 2.199 178.111 176.000 -0.147 0.000 0.974 129 Q CA 1.503 57.203 55.803 -0.172 0.000 0.840 129 Q CB -0.058 28.505 28.738 -0.292 0.000 0.898 129 Q HN 0.487 nan 8.270 nan 0.000 0.430 130 A N 0.690 123.368 122.820 -0.237 0.000 1.877 130 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 130 A C 1.937 179.290 177.584 -0.385 0.000 1.186 130 A CA 1.684 53.587 52.037 -0.223 0.000 0.620 130 A CB -0.697 18.037 19.000 -0.443 0.000 0.822 130 A HN 0.503 nan 8.150 nan 0.000 0.443 131 Q N -0.531 119.027 119.800 -0.404 0.000 2.133 131 Q HA -0.263 4.077 4.340 -0.000 0.000 0.208 131 Q C 1.636 177.572 176.000 -0.105 0.000 0.991 131 Q CA 1.953 57.640 55.803 -0.193 0.000 0.867 131 Q CB -0.283 28.430 28.738 -0.043 0.000 0.911 131 Q HN 0.674 nan 8.270 nan 0.000 0.417 132 D N -0.088 120.252 120.400 -0.100 0.000 2.117 132 D HA -0.140 4.499 4.640 -0.000 0.000 0.198 132 D C 1.594 177.812 176.300 -0.138 0.000 0.982 132 D CA 0.622 54.568 54.000 -0.090 0.000 0.828 132 D CB -0.114 40.639 40.800 -0.079 0.000 0.967 132 D HN 0.079 nan 8.370 nan 0.000 0.464 133 L N 0.515 121.650 121.223 -0.146 0.000 2.083 133 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 133 L C 1.997 178.633 176.870 -0.389 0.000 1.083 133 L CA 1.597 56.241 54.840 -0.325 0.000 0.752 133 L CB -0.807 41.077 42.059 -0.291 0.000 0.899 133 L HN 0.002 nan 8.230 nan 0.000 0.433 134 A N -0.129 122.620 122.820 -0.118 0.000 1.851 134 A HA -0.279 4.040 4.320 -0.000 0.000 0.216 134 A C 2.526 180.136 177.584 0.043 0.000 1.195 134 A CA 1.973 54.046 52.037 0.061 0.000 0.622 134 A CB -0.844 18.234 19.000 0.130 0.000 0.831 134 A HN 0.494 nan 8.150 nan 0.000 0.444 135 R N -0.037 120.460 120.500 -0.004 0.000 2.119 135 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 135 R C 2.285 178.571 176.300 -0.024 0.000 1.146 135 R CA 2.153 58.254 56.100 0.001 0.000 0.962 135 R CB -0.739 29.552 30.300 -0.015 0.000 0.863 135 R HN 0.471 nan 8.270 nan 0.000 0.442 136 S N -0.154 115.473 115.700 -0.123 0.000 2.359 136 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 136 S C 1.599 176.180 174.600 -0.032 0.000 1.035 136 S CA 1.348 59.459 58.200 -0.149 0.000 1.018 136 S CB -0.308 62.711 63.200 -0.302 0.000 0.876 136 S HN 0.421 nan 8.310 nan 0.000 0.448 137 Y N 0.750 121.062 120.300 0.020 0.000 2.439 137 Y HA 0.194 4.744 4.550 -0.000 0.000 0.292 137 Y C 1.966 177.885 175.900 0.031 0.000 1.130 137 Y CA -0.098 58.018 58.100 0.026 0.000 1.254 137 Y CB -0.869 37.610 38.460 0.031 0.000 1.000 137 Y HN 0.344 nan 8.280 nan 0.000 0.554 138 G N 1.240 110.147 108.800 0.177 0.000 2.246 138 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 138 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 138 G C 0.039 175.015 174.900 0.126 0.000 1.055 138 G CA 0.492 45.666 45.100 0.122 0.000 0.851 138 G HN 0.544 nan 8.290 nan 0.000 0.500 139 I N -3.677 116.988 120.570 0.158 0.000 3.074 139 I HA 0.867 5.037 4.170 -0.000 0.000 0.310 139 I C -2.650 173.559 176.117 0.153 0.000 1.153 139 I CA -3.370 58.015 61.300 0.142 0.000 0.993 139 I CB 2.125 40.213 38.000 0.147 0.000 1.237 139 I HN -0.118 nan 8.210 nan 0.000 0.443 140 P HA 0.236 nan 4.420 nan 0.000 0.277 140 P C -1.822 175.601 177.300 0.206 0.000 1.240 140 P CA 0.156 63.336 63.100 0.133 0.000 0.798 140 P CB 0.290 32.031 31.700 0.068 0.000 0.979 141 Y N 2.508 122.842 120.300 0.057 0.000 2.361 141 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 141 Y C -1.545 174.367 175.900 0.019 0.000 0.965 141 Y CA -1.044 57.095 58.100 0.064 0.000 1.091 141 Y CB 0.879 39.407 38.460 0.113 0.000 1.182 141 Y HN 0.156 nan 8.280 nan 0.000 0.450 142 I N 5.348 125.564 120.570 -0.590 0.000 2.498 142 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 142 I C -0.657 175.023 176.117 -0.728 0.000 1.032 142 I CA -0.559 60.409 61.300 -0.554 0.000 1.073 142 I CB 2.076 39.900 38.000 -0.293 0.000 1.251 142 I HN 0.591 nan 8.210 nan 0.000 0.426 143 E N 3.927 123.759 120.200 -0.613 0.000 2.301 143 E HA 0.567 4.917 4.350 -0.000 0.000 0.275 143 E C -0.575 175.853 176.600 -0.286 0.000 1.030 143 E CA -0.385 55.747 56.400 -0.446 0.000 0.852 143 E CB 1.424 30.964 29.700 -0.266 0.000 1.060 143 E HN 0.667 nan 8.360 nan 0.000 0.401 144 T N -1.117 113.289 114.554 -0.248 0.000 2.906 144 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 144 T C -0.467 174.141 174.700 -0.153 0.000 1.075 144 T CA -0.952 61.036 62.100 -0.187 0.000 1.005 144 T CB 1.784 70.539 68.868 -0.189 0.000 1.136 144 T HN 0.213 nan 8.240 nan 0.000 0.498 145 S N 0.035 115.654 115.700 -0.135 0.000 2.652 145 S HA 0.572 5.042 4.470 -0.000 0.000 0.252 145 S C 1.187 175.695 174.600 -0.153 0.000 1.219 145 S CA -0.177 57.936 58.200 -0.146 0.000 1.151 145 S CB 0.206 63.315 63.200 -0.153 0.000 1.080 145 S HN 1.100 nan 8.310 nan 0.000 0.481 146 A N 4.863 127.611 122.820 -0.120 0.000 2.019 146 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 146 A C 1.995 179.423 177.584 -0.261 0.000 1.164 146 A CA 1.812 53.821 52.037 -0.047 0.000 0.644 146 A CB -0.465 18.614 19.000 0.130 0.000 0.805 146 A HN 0.844 nan 8.150 nan 0.000 0.449 147 K N 0.012 120.017 120.400 -0.658 0.000 1.965 147 K HA -0.183 4.137 4.320 -0.000 0.000 0.218 147 K C 1.842 178.076 176.600 -0.609 0.000 1.048 147 K CA 2.271 57.773 56.287 -1.308 0.000 0.960 147 K CB -0.611 31.298 32.500 -0.984 0.000 0.732 147 K HN 0.465 nan 8.250 nan 0.000 0.444 148 T N -0.940 113.406 114.554 -0.346 0.000 3.215 148 T HA 0.026 4.376 4.350 -0.000 0.000 0.254 148 T C 0.642 175.267 174.700 -0.125 0.000 1.149 148 T CA 0.621 62.606 62.100 -0.191 0.000 1.042 148 T CB -0.612 68.168 68.868 -0.146 0.000 0.966 148 T HN 0.610 nan 8.240 nan 0.000 0.534 149 R N -0.537 119.888 120.500 -0.125 0.000 3.989 149 R HA -0.272 4.068 4.340 -0.000 0.000 0.335 149 R C -0.329 175.927 176.300 -0.072 0.000 1.223 149 R CA 1.314 57.371 56.100 -0.071 0.000 0.962 149 R CB -2.761 27.521 30.300 -0.029 0.000 1.393 149 R HN 0.539 nan 8.270 nan 0.000 0.554 150 Q N 0.167 119.914 119.800 -0.089 0.000 2.300 150 Q HA 0.321 4.661 4.340 -0.000 0.000 0.280 150 Q C 1.534 177.477 176.000 -0.094 0.000 1.033 150 Q CA 1.553 57.307 55.803 -0.082 0.000 0.903 150 Q CB 0.800 29.488 28.738 -0.083 0.000 1.195 150 Q HN 0.503 nan 8.270 nan 0.000 0.386 151 G N 1.514 110.261 108.800 -0.089 0.000 2.196 151 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.268 151 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.268 151 G C 0.732 175.562 174.900 -0.116 0.000 0.975 151 G CA 0.563 45.599 45.100 -0.107 0.000 0.648 151 G HN 0.640 nan 8.290 nan 0.000 0.538 152 V N 0.066 119.927 119.914 -0.089 0.000 2.427 152 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 152 V C 2.395 178.457 176.094 -0.052 0.000 1.051 152 V CA 2.949 65.219 62.300 -0.050 0.000 1.048 152 V CB -0.215 31.605 31.823 -0.005 0.000 0.666 152 V HN 0.605 nan 8.190 nan 0.000 0.456 153 E N -0.363 119.748 120.200 -0.149 0.000 2.072 153 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 153 E C 1.975 178.301 176.600 -0.457 0.000 0.985 153 E CA 1.525 57.686 56.400 -0.398 0.000 0.801 153 E CB -0.295 29.215 29.700 -0.317 0.000 0.750 153 E HN 0.635 nan 8.360 nan 0.000 0.452 154 D N 0.923 121.205 120.400 -0.196 0.000 2.116 154 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 154 D C 1.900 178.111 176.300 -0.150 0.000 0.998 154 D CA 1.581 55.510 54.000 -0.118 0.000 0.836 154 D CB -0.327 40.422 40.800 -0.086 0.000 0.951 154 D HN 0.170 nan 8.370 nan 0.000 0.449 155 A N -0.121 122.578 122.820 -0.203 0.000 1.883 155 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 155 A C 2.148 179.531 177.584 -0.335 0.000 1.186 155 A CA 1.294 53.153 52.037 -0.296 0.000 0.624 155 A CB -1.048 17.703 19.000 -0.416 0.000 0.822 155 A HN 0.202 nan 8.150 nan 0.000 0.444 156 F N -1.644 118.140 119.950 -0.277 0.000 2.163 156 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 156 F C 2.236 177.949 175.800 -0.145 0.000 1.094 156 F CA 1.363 59.209 58.000 -0.256 0.000 1.290 156 F CB -0.639 38.161 39.000 -0.333 0.000 1.017 156 F HN 0.277 nan 8.300 nan 0.000 0.483 157 Y N -0.283 120.064 120.300 0.078 0.000 2.373 157 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 157 Y C 2.552 178.425 175.900 -0.044 0.000 1.129 157 Y CA 0.825 58.919 58.100 -0.010 0.000 1.226 157 Y CB -1.976 36.475 38.460 -0.014 0.000 1.000 157 Y HN -0.024 nan 8.280 nan 0.000 0.549 158 T N 0.757 115.348 114.554 0.061 0.000 2.708 158 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 158 T C 2.032 176.726 174.700 -0.011 0.000 1.037 158 T CA 1.436 63.543 62.100 0.011 0.000 1.146 158 T CB -0.619 68.232 68.868 -0.029 0.000 0.865 158 T HN 0.217 nan 8.240 nan 0.000 0.435 159 L N 1.624 122.821 121.223 -0.043 0.000 2.093 159 L HA 0.060 4.399 4.340 -0.000 0.000 0.208 159 L C 2.521 179.359 176.870 -0.053 0.000 1.085 159 L CA 1.341 56.150 54.840 -0.052 0.000 0.755 159 L CB -0.857 41.145 42.059 -0.095 0.000 0.904 159 L HN 0.170 nan 8.230 nan 0.000 0.435 160 V N -0.201 119.667 119.914 -0.077 0.000 2.407 160 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 160 V C 2.670 178.659 176.094 -0.176 0.000 1.055 160 V CA 1.841 63.987 62.300 -0.257 0.000 1.049 160 V CB -0.470 31.061 31.823 -0.486 0.000 0.662 160 V HN 0.591 nan 8.190 nan 0.000 0.455 161 R N -0.280 120.183 120.500 -0.061 0.000 2.105 161 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 161 R C 2.348 178.665 176.300 0.029 0.000 1.135 161 R CA 1.821 57.917 56.100 -0.007 0.000 0.967 161 R CB -0.407 29.903 30.300 0.017 0.000 0.861 161 R HN 0.596 nan 8.270 nan 0.000 0.442 162 E N 0.774 120.991 120.200 0.027 0.000 2.051 162 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 162 E C 2.139 178.804 176.600 0.107 0.000 0.991 162 E CA 1.049 57.483 56.400 0.057 0.000 0.799 162 E CB -0.172 29.548 29.700 0.033 0.000 0.748 162 E HN 0.385 nan 8.360 nan 0.000 0.449 163 I N 0.684 121.313 120.570 0.098 0.000 2.127 163 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 163 I C 2.859 179.122 176.117 0.243 0.000 1.075 163 I CA 1.145 62.559 61.300 0.191 0.000 1.334 163 I CB -0.350 37.773 38.000 0.205 0.000 1.040 163 I HN 0.047 nan 8.210 nan 0.000 0.405 164 R N 0.705 121.333 120.500 0.214 0.000 2.115 164 R HA -0.293 4.047 4.340 -0.000 0.000 0.239 164 R C 2.420 178.808 176.300 0.147 0.000 1.133 164 R CA 2.277 58.503 56.100 0.210 0.000 0.935 164 R CB -0.353 30.034 30.300 0.146 0.000 0.853 164 R HN 0.370 nan 8.270 nan 0.000 0.433 165 Q N -0.873 119.002 119.800 0.126 0.000 2.096 165 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 165 Q C 2.172 178.253 176.000 0.134 0.000 0.982 165 Q CA 1.936 57.805 55.803 0.110 0.000 0.850 165 Q CB -0.221 28.577 28.738 0.100 0.000 0.901 165 Q HN 0.561 nan 8.270 nan 0.000 0.422 166 H N 0.378 119.487 119.070 0.066 0.000 2.352 166 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 166 H C 1.659 177.022 175.328 0.059 0.000 1.097 166 H CA 1.528 57.614 56.048 0.063 0.000 1.311 166 H CB 0.249 30.054 29.762 0.072 0.000 1.377 166 H HN 0.149 nan 8.280 nan 0.000 0.504 167 K N 0.171 120.572 120.400 0.002 0.000 2.293 167 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 167 K C 0.389 176.936 176.600 -0.088 0.000 1.045 167 K CA 0.211 56.459 56.287 -0.066 0.000 0.933 167 K CB 0.055 32.568 32.500 0.021 0.000 0.736 167 K HN 0.176 nan 8.250 nan 0.000 0.463 168 L N 1.988 123.178 121.223 -0.055 0.000 2.395 168 L HA 0.091 4.431 4.340 -0.000 0.000 0.268 168 L C 0.107 176.927 176.870 -0.084 0.000 1.223 168 L CA 0.676 55.489 54.840 -0.045 0.000 1.093 168 L CB -0.224 41.831 42.059 -0.007 0.000 1.349 168 L HN 0.006 nan 8.230 nan 0.000 0.427 169 R N 4.090 124.517 120.500 -0.122 0.000 2.415 169 R HA 0.178 4.518 4.340 -0.000 0.000 0.292 169 R C 0.033 176.288 176.300 -0.074 0.000 1.295 169 R CA -0.218 55.798 56.100 -0.140 0.000 1.137 169 R CB 0.588 30.698 30.300 -0.317 0.000 1.135 169 R HN 0.317 nan 8.270 nan 0.000 0.560 170 K N 1.387 121.763 120.400 -0.040 0.000 3.512 170 K HA -0.231 4.088 4.320 -0.000 0.000 0.309 170 K C -0.054 176.534 176.600 -0.020 0.000 1.350 170 K CA 0.706 56.981 56.287 -0.020 0.000 0.960 170 K CB -1.900 30.590 32.500 -0.016 0.000 1.290 170 K HN 0.660 nan 8.250 nan 0.000 0.454 171 L N 0.000 121.206 121.223 -0.029 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 171 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502