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 2hgj_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRAD 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.290 119.994 118.700 0.007 0.000 1.179 2 N HA -0.276 4.464 4.740 -0.000 0.000 0.102 2 N C 0.625 176.141 175.510 0.009 0.000 0.682 2 N CA 2.471 55.525 53.050 0.007 0.000 0.822 2 N CB -0.178 38.312 38.487 0.005 0.000 1.053 2 N HN 0.629 nan 8.380 nan 0.000 0.720 3 R N -0.142 120.363 120.500 0.008 0.000 2.496 3 R HA -0.228 4.112 4.340 -0.000 0.000 0.197 3 R C 2.120 178.427 176.300 0.013 0.000 0.997 3 R CA 2.757 58.862 56.100 0.009 0.000 0.715 3 R CB -1.602 28.701 30.300 0.005 0.000 0.845 3 R HN 0.794 nan 8.270 nan 0.000 0.387 4 G N 0.041 108.848 108.800 0.011 0.000 2.808 4 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.225 4 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.225 4 G C 1.418 176.329 174.900 0.018 0.000 1.210 4 G CA 2.502 47.611 45.100 0.015 0.000 0.777 4 G HN 0.694 nan 8.290 nan 0.000 0.640 5 A N 1.053 123.881 122.820 0.015 0.000 2.200 5 A HA -0.150 4.170 4.320 -0.000 0.000 0.210 5 A C 2.459 180.054 177.584 0.019 0.000 1.266 5 A CA 3.258 55.304 52.037 0.015 0.000 0.839 5 A CB -1.008 17.999 19.000 0.012 0.000 0.813 5 A HN 0.845 nan 8.150 nan 0.000 0.520 6 L N 0.398 121.632 121.223 0.019 0.000 2.013 6 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 6 L C 2.695 179.586 176.870 0.035 0.000 1.073 6 L CA 2.744 57.599 54.840 0.024 0.000 0.753 6 L CB -2.478 39.595 42.059 0.023 0.000 0.890 6 L HN 0.786 nan 8.230 nan 0.000 0.432 7 I N -1.049 119.542 120.570 0.035 0.000 2.113 7 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 7 I C 2.699 178.850 176.117 0.057 0.000 1.070 7 I CA 1.352 62.680 61.300 0.047 0.000 1.332 7 I CB -0.671 37.349 38.000 0.033 0.000 1.044 7 I HN 0.109 nan 8.210 nan 0.000 0.402 8 K N 1.094 121.520 120.400 0.044 0.000 2.117 8 K HA -0.224 4.096 4.320 -0.000 0.000 0.215 8 K C 2.117 178.747 176.600 0.050 0.000 1.053 8 K CA 2.531 58.847 56.287 0.049 0.000 0.935 8 K CB -0.568 31.955 32.500 0.038 0.000 0.719 8 K HN 0.451 nan 8.250 nan 0.000 0.460 9 L N 0.410 121.655 121.223 0.036 0.000 1.933 9 L HA -0.263 4.077 4.340 -0.000 0.000 0.220 9 L C 2.480 179.361 176.870 0.018 0.000 1.078 9 L CA 1.851 56.702 54.840 0.020 0.000 0.773 9 L CB -1.514 40.553 42.059 0.013 0.000 0.890 9 L HN 0.111 nan 8.230 nan 0.000 0.434 10 V N -0.798 119.151 119.914 0.059 0.000 2.250 10 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 10 V C 2.350 178.550 176.094 0.176 0.000 1.065 10 V CA 2.336 64.706 62.300 0.117 0.000 1.039 10 V CB -1.215 30.780 31.823 0.288 0.000 0.647 10 V HN 0.411 nan 8.190 nan 0.000 0.446 11 E N 1.371 121.725 120.200 0.257 0.000 2.038 11 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 11 E C 2.395 179.083 176.600 0.146 0.000 1.000 11 E CA 1.776 58.363 56.400 0.312 0.000 0.803 11 E CB -0.977 28.838 29.700 0.191 0.000 0.750 11 E HN 0.625 nan 8.360 nan 0.000 0.448 12 S N 0.504 116.242 115.700 0.064 0.000 2.407 12 S HA -0.345 4.125 4.470 -0.000 0.000 0.244 12 S C 1.836 176.389 174.600 -0.078 0.000 1.077 12 S CA 1.805 60.014 58.200 0.015 0.000 1.159 12 S CB -0.377 62.822 63.200 -0.002 0.000 1.045 12 S HN 0.221 nan 8.310 nan 0.000 0.438 13 R N -0.165 120.191 120.500 -0.240 0.000 2.154 13 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 13 R C 2.339 178.328 176.300 -0.518 0.000 1.121 13 R CA 2.493 58.312 56.100 -0.469 0.000 0.915 13 R CB -0.588 29.265 30.300 -0.746 0.000 0.856 13 R HN 0.623 nan 8.270 nan 0.000 0.431 14 Y N -1.352 118.966 120.300 0.030 0.000 2.314 14 Y HA 0.022 4.572 4.550 -0.000 0.000 0.294 14 Y C 2.310 178.232 175.900 0.037 0.000 1.119 14 Y CA -0.062 58.056 58.100 0.029 0.000 1.179 14 Y CB -0.996 37.479 38.460 0.024 0.000 1.025 14 Y HN -0.181 nan 8.280 nan 0.000 0.541 15 V N -0.258 119.813 119.914 0.261 0.000 2.343 15 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 15 V C 1.114 177.279 176.094 0.119 0.000 1.051 15 V CA 1.143 63.555 62.300 0.187 0.000 1.036 15 V CB -0.587 31.356 31.823 0.200 0.000 0.654 15 V HN 0.382 nan 8.190 nan 0.000 0.451 16 R N -0.589 119.961 120.500 0.084 0.000 3.460 16 R HA -0.169 4.171 4.340 -0.000 0.000 0.622 16 R C 0.402 176.755 176.300 0.088 0.000 0.241 16 R CA 1.234 57.370 56.100 0.061 0.000 1.913 16 R CB -1.928 28.396 30.300 0.041 0.000 0.884 16 R HN 0.452 nan 8.270 nan 0.000 0.616 17 T N 2.811 117.423 114.554 0.096 0.000 2.933 17 T HA -0.002 4.348 4.350 -0.000 0.000 0.306 17 T C -0.006 174.750 174.700 0.094 0.000 1.045 17 T CA -0.054 62.136 62.100 0.151 0.000 1.143 17 T CB 0.077 69.067 68.868 0.203 0.000 1.003 17 T HN 0.187 nan 8.240 nan 0.000 0.540 18 D N 3.936 124.396 120.400 0.100 0.000 2.398 18 D HA 0.099 4.739 4.640 -0.000 0.000 0.250 18 D C 0.784 177.053 176.300 -0.052 0.000 1.287 18 D CA -0.129 53.891 54.000 0.033 0.000 0.992 18 D CB -0.283 40.529 40.800 0.021 0.000 1.071 18 D HN 0.548 nan 8.370 nan 0.000 0.514 19 L N 1.758 122.948 121.223 -0.054 0.000 3.875 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.525 19 L C -1.678 175.013 176.870 -0.298 0.000 1.053 19 L CA -0.432 54.341 54.840 -0.113 0.000 0.776 19 L CB -1.200 40.814 42.059 -0.075 0.000 1.082 19 L HN 0.236 nan 8.230 nan 0.000 0.732 20 P HA -0.229 nan 4.420 nan 0.000 0.025 20 P C 0.658 177.176 177.300 -1.303 0.000 0.500 20 P CA 0.880 63.182 63.100 -1.331 0.000 1.034 20 P CB 0.092 31.389 31.700 -0.671 0.000 1.864 21 E N 0.888 120.512 120.200 -0.959 0.000 2.030 21 E HA 0.003 4.353 4.350 -0.000 0.000 0.189 21 E C 1.363 177.779 176.600 -0.306 0.000 0.974 21 E CA 0.551 56.690 56.400 -0.435 0.000 0.807 21 E CB -0.483 29.105 29.700 -0.186 0.000 0.771 21 E HN 0.502 nan 8.360 nan 0.000 0.451 22 F N 0.138 120.062 119.950 -0.044 0.000 3.112 22 F HA -0.330 4.197 4.527 -0.000 0.000 0.280 22 F C 0.115 175.905 175.800 -0.018 0.000 0.863 22 F CA 0.210 58.185 58.000 -0.041 0.000 0.987 22 F CB -1.560 37.423 39.000 -0.028 0.000 1.153 22 F HN -0.076 nan 8.300 nan 0.000 0.517 23 R N 0.739 121.297 120.500 0.096 0.000 2.825 23 R HA 0.209 4.549 4.340 -0.000 0.000 0.261 23 R C -1.887 174.449 176.300 0.061 0.000 1.341 23 R CA -1.262 54.882 56.100 0.072 0.000 1.353 23 R CB 0.141 30.467 30.300 0.044 0.000 1.191 23 R HN 0.090 nan 8.270 nan 0.000 0.590 24 P HA 0.091 nan 4.420 nan 0.000 0.213 24 P C 0.486 177.852 177.300 0.111 0.000 1.156 24 P CA 0.424 63.564 63.100 0.068 0.000 0.884 24 P CB 0.295 32.047 31.700 0.086 0.000 0.774 25 G N 0.613 109.488 108.800 0.125 0.000 2.914 25 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 25 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 25 G C 0.185 175.212 174.900 0.212 0.000 1.449 25 G CA 0.244 45.424 45.100 0.134 0.000 0.925 25 G HN 0.452 nan 8.290 nan 0.000 0.555 26 D N -1.340 119.153 120.400 0.155 0.000 1.536 26 D HA 0.077 4.717 4.640 -0.000 0.000 0.316 26 D C 2.103 178.550 176.300 0.246 0.000 1.120 26 D CA 1.653 55.710 54.000 0.095 0.000 0.929 26 D CB -0.403 40.358 40.800 -0.065 0.000 1.553 26 D HN 0.434 nan 8.370 nan 0.000 0.511 27 T N 0.077 114.654 114.554 0.038 0.000 3.186 27 T HA 0.243 4.593 4.350 -0.000 0.000 0.257 27 T C -0.154 174.620 174.700 0.124 0.000 1.029 27 T CA -0.409 61.787 62.100 0.160 0.000 0.916 27 T CB -0.269 68.593 68.868 -0.010 0.000 1.041 27 T HN 0.137 nan 8.240 nan 0.000 0.562 28 V N 2.875 122.855 119.914 0.112 0.000 2.923 28 V HA -0.185 3.935 4.120 -0.000 0.000 0.286 28 V C 0.763 176.935 176.094 0.130 0.000 1.376 28 V CA 0.663 63.024 62.300 0.102 0.000 1.423 28 V CB -0.190 31.701 31.823 0.113 0.000 0.865 28 V HN 0.488 nan 8.190 nan 0.000 0.514 29 R N 3.556 124.117 120.500 0.101 0.000 2.220 29 R HA 0.534 4.874 4.340 -0.000 0.000 0.340 29 R C -0.226 176.137 176.300 0.105 0.000 1.076 29 R CA -0.179 55.988 56.100 0.111 0.000 0.920 29 R CB 1.091 31.436 30.300 0.075 0.000 1.062 29 R HN 0.620 nan 8.270 nan 0.000 0.469 30 V N 0.664 120.695 119.914 0.195 0.000 3.145 30 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 30 V C -0.806 175.108 176.094 -0.301 0.000 1.238 30 V CA -0.569 61.788 62.300 0.095 0.000 1.066 30 V CB 2.712 34.690 31.823 0.258 0.000 1.144 30 V HN 0.662 nan 8.190 nan 0.000 0.465 31 S N 0.738 115.785 115.700 -1.088 0.000 2.536 31 S HA 0.921 5.391 4.470 -0.000 0.000 0.287 31 S C -1.830 171.459 174.600 -2.186 0.000 1.101 31 S CA -0.307 56.970 58.200 -1.538 0.000 0.950 31 S CB 1.510 64.336 63.200 -0.624 0.000 1.056 31 S HN 0.782 nan 8.310 nan 0.000 0.481 32 Y N -0.251 119.963 120.300 -0.142 0.000 2.689 32 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 32 Y C -0.769 174.968 175.900 -0.272 0.000 1.190 32 Y CA -1.432 56.543 58.100 -0.207 0.000 1.063 32 Y CB 1.000 39.387 38.460 -0.123 0.000 1.294 32 Y HN 0.274 nan 8.280 nan 0.000 0.466 33 K N 1.936 122.197 120.400 -0.233 0.000 2.545 33 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 33 K C -1.254 175.272 176.600 -0.123 0.000 0.948 33 K CA -0.671 55.412 56.287 -0.340 0.000 0.827 33 K CB 2.545 34.387 32.500 -1.097 0.000 1.128 33 K HN 0.611 nan 8.250 nan 0.000 0.429 34 V N -0.446 119.473 119.914 0.009 0.000 2.713 34 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 34 V C 1.066 177.212 176.094 0.087 0.000 1.052 34 V CA -1.006 61.339 62.300 0.075 0.000 0.967 34 V CB 1.642 33.541 31.823 0.127 0.000 1.019 34 V HN 0.637 nan 8.190 nan 0.000 0.459 35 K N 0.175 120.632 120.400 0.095 0.000 2.442 35 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 35 K C 0.437 177.075 176.600 0.064 0.000 1.042 35 K CA 0.564 56.906 56.287 0.092 0.000 0.958 35 K CB -0.144 32.399 32.500 0.072 0.000 0.766 35 K HN 0.808 nan 8.250 nan 0.000 0.474 36 E N 0.999 121.236 120.200 0.061 0.000 3.557 36 E HA -0.133 4.217 4.350 -0.000 0.000 0.264 36 E C 0.211 176.832 176.600 0.034 0.000 0.847 36 E CA 0.230 56.659 56.400 0.048 0.000 0.966 36 E CB 0.051 29.785 29.700 0.057 0.000 0.905 36 E HN 0.395 nan 8.360 nan 0.000 0.567 37 G N 2.779 111.595 108.800 0.027 0.000 2.623 37 G HA2 0.493 4.453 3.960 -0.000 0.000 0.290 37 G HA3 0.493 4.453 3.960 -0.000 0.000 0.290 37 G C -1.274 173.635 174.900 0.015 0.000 1.437 37 G CA -0.535 44.577 45.100 0.020 0.000 0.798 37 G HN 0.554 nan 8.290 nan 0.000 0.488 38 N N -1.298 117.409 118.700 0.011 0.000 3.496 38 N HA 0.223 4.963 4.740 -0.000 0.000 0.331 38 N C -0.564 174.950 175.510 0.007 0.000 1.532 38 N CA -0.671 52.384 53.050 0.009 0.000 0.863 38 N CB 0.550 39.042 38.487 0.009 0.000 1.927 38 N HN 1.272 nan 8.380 nan 0.000 0.529 39 R N 0.005 120.508 120.500 0.005 0.000 2.079 39 R HA -0.174 4.166 4.340 -0.000 0.000 0.288 39 R C -0.856 175.446 176.300 0.003 0.000 1.129 39 R CA 1.158 57.260 56.100 0.004 0.000 1.110 39 R CB -2.530 27.772 30.300 0.004 0.000 3.018 39 R HN 0.730 nan 8.270 nan 0.000 0.504 40 T N 1.727 116.282 114.554 0.003 0.000 4.131 40 T HA -0.188 4.162 4.350 -0.000 0.000 0.347 40 T C 0.031 174.732 174.700 0.002 0.000 0.755 40 T CA 0.932 63.033 62.100 0.002 0.000 1.936 40 T CB -0.866 68.003 68.868 0.000 0.000 1.861 40 T HN 0.844 nan 8.240 nan 0.000 0.863 41 R N -1.732 118.770 120.500 0.003 0.000 3.266 41 R HA -0.164 4.176 4.340 -0.000 0.000 0.245 41 R C 0.094 176.397 176.300 0.006 0.000 0.941 41 R CA 0.507 56.610 56.100 0.005 0.000 0.638 41 R CB -2.391 27.911 30.300 0.003 0.000 1.019 41 R HN 0.762 nan 8.270 nan 0.000 0.462 42 I N 2.568 123.141 120.570 0.006 0.000 2.256 42 I HA -0.007 4.163 4.170 -0.000 0.000 0.294 42 I C 0.380 176.505 176.117 0.014 0.000 1.127 42 I CA -0.327 60.977 61.300 0.007 0.000 1.247 42 I CB 0.454 38.458 38.000 0.006 0.000 1.460 42 I HN 0.055 nan 8.210 nan 0.000 0.511 43 Q N 4.797 124.608 119.800 0.018 0.000 2.271 43 Q HA 0.531 4.871 4.340 -0.000 0.000 0.258 43 Q C -0.971 175.055 176.000 0.043 0.000 0.936 43 Q CA -0.628 55.194 55.803 0.031 0.000 0.909 43 Q CB 1.854 30.611 28.738 0.032 0.000 1.253 43 Q HN 0.245 nan 8.270 nan 0.000 0.440 44 D N 1.079 121.515 120.400 0.060 0.000 2.646 44 D HA 0.229 4.869 4.640 -0.000 0.000 0.245 44 D C -1.079 175.317 176.300 0.159 0.000 1.099 44 D CA -0.809 53.243 54.000 0.086 0.000 0.849 44 D CB 1.132 41.965 40.800 0.053 0.000 1.448 44 D HN 0.445 nan 8.370 nan 0.000 0.489 45 F N 2.651 122.594 119.950 -0.013 0.000 2.573 45 F HA 0.003 4.530 4.527 -0.000 0.000 0.345 45 F C 0.727 176.514 175.800 -0.022 0.000 1.273 45 F CA 0.046 58.041 58.000 -0.010 0.000 1.190 45 F CB -0.507 38.483 39.000 -0.016 0.000 1.654 45 F HN 0.116 nan 8.300 nan 0.000 0.682 46 E N 2.051 122.289 120.200 0.064 0.000 2.316 46 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 46 E C 0.070 176.606 176.600 -0.106 0.000 1.029 46 E CA -0.246 56.138 56.400 -0.026 0.000 0.871 46 E CB 1.026 30.694 29.700 -0.053 0.000 1.022 46 E HN 0.519 nan 8.360 nan 0.000 0.418 47 G N 4.295 113.014 108.800 -0.134 0.000 2.557 47 G HA2 0.550 4.510 3.960 -0.000 0.000 0.310 47 G HA3 0.550 4.510 3.960 -0.000 0.000 0.310 47 G C -0.935 173.840 174.900 -0.208 0.000 1.328 47 G CA -0.574 44.414 45.100 -0.187 0.000 0.945 47 G HN 0.566 nan 8.290 nan 0.000 0.494 48 I N 2.788 123.253 120.570 -0.174 0.000 2.474 48 I HA 0.641 4.811 4.170 -0.000 0.000 0.294 48 I C -0.761 175.261 176.117 -0.158 0.000 1.005 48 I CA -0.918 60.249 61.300 -0.222 0.000 1.113 48 I CB 2.068 39.952 38.000 -0.193 0.000 1.289 48 I HN 0.208 nan 8.210 nan 0.000 0.436 49 V N 7.817 127.574 119.914 -0.262 0.000 2.617 49 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 49 V C 0.025 176.102 176.094 -0.027 0.000 1.048 49 V CA -0.361 61.829 62.300 -0.183 0.000 0.964 49 V CB 1.519 33.219 31.823 -0.205 0.000 1.004 49 V HN 0.655 nan 8.190 nan 0.000 0.466 50 I N 1.478 122.129 120.570 0.134 0.000 2.897 50 I HA 0.480 4.650 4.170 -0.000 0.000 0.299 50 I C -0.930 175.296 176.117 0.181 0.000 1.527 50 I CA -1.121 60.294 61.300 0.191 0.000 0.979 50 I CB 2.155 40.301 38.000 0.243 0.000 1.360 50 I HN 0.398 nan 8.210 nan 0.000 0.495 51 R N 3.650 124.242 120.500 0.153 0.000 2.248 51 R HA 0.542 4.882 4.340 -0.000 0.000 0.337 51 R C -0.615 175.760 176.300 0.124 0.000 1.106 51 R CA -0.529 55.644 56.100 0.122 0.000 0.959 51 R CB 0.268 30.626 30.300 0.096 0.000 1.075 51 R HN 0.473 nan 8.270 nan 0.000 0.480 52 I N 4.386 125.042 120.570 0.144 0.000 2.752 52 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 52 I C 0.393 176.646 176.117 0.227 0.000 1.180 52 I CA 0.458 61.843 61.300 0.142 0.000 1.404 52 I CB -0.001 38.097 38.000 0.164 0.000 1.389 52 I HN 0.271 nan 8.210 nan 0.000 0.549 53 R N 7.615 128.171 120.500 0.093 0.000 2.346 53 R HA 0.477 4.817 4.340 -0.000 0.000 0.309 53 R C 0.153 176.373 176.300 -0.134 0.000 1.119 53 R CA -0.770 55.387 56.100 0.096 0.000 1.112 53 R CB 0.291 30.541 30.300 -0.084 0.000 1.132 53 R HN 0.612 nan 8.270 nan 0.000 0.538 54 R N 1.090 121.386 120.500 -0.341 0.000 4.048 54 R HA -0.192 4.148 4.340 -0.000 0.000 0.371 54 R C -0.401 175.631 176.300 -0.446 0.000 0.241 54 R CA 0.951 56.692 56.100 -0.598 0.000 1.204 54 R CB -0.863 29.348 30.300 -0.149 0.000 1.105 54 R HN 0.988 nan 8.270 nan 0.000 0.511 55 N N -1.759 116.828 118.700 -0.189 0.000 3.545 55 N HA 0.312 5.052 4.740 -0.000 0.000 0.227 55 N C -0.625 174.711 175.510 -0.291 0.000 1.380 55 N CA -0.263 52.590 53.050 -0.329 0.000 0.892 55 N CB 0.946 39.081 38.487 -0.586 0.000 1.441 55 N HN 0.713 nan 8.380 nan 0.000 0.497 56 G N -0.226 108.319 108.800 -0.425 0.000 2.367 56 G HA2 0.635 4.595 3.960 -0.000 0.000 0.314 56 G HA3 0.635 4.595 3.960 -0.000 0.000 0.314 56 G C -1.158 173.467 174.900 -0.458 0.000 1.130 56 G CA -0.450 44.501 45.100 -0.250 0.000 0.864 56 G HN 0.389 nan 8.290 nan 0.000 0.486 57 F N 1.452 121.377 119.950 -0.042 0.000 2.739 57 F HA 0.308 4.835 4.527 -0.000 0.000 0.345 57 F C 0.590 175.987 175.800 -0.670 0.000 1.373 57 F CA -0.830 57.162 58.000 -0.014 0.000 1.160 57 F CB 0.168 39.261 39.000 0.154 0.000 1.137 57 F HN 0.604 nan 8.300 nan 0.000 0.524 58 N N -2.154 115.335 118.700 -2.018 0.000 3.466 58 N HA 0.114 4.854 4.740 -0.000 0.000 0.217 58 N C -0.155 174.740 175.510 -1.025 0.000 1.265 58 N CA -0.179 52.169 53.050 -1.170 0.000 0.887 58 N CB 0.981 39.267 38.487 -0.336 0.000 1.626 58 N HN 0.007 nan 8.380 nan 0.000 0.700 59 T N -0.559 113.723 114.554 -0.454 0.000 12.655 59 T HA -0.290 4.060 4.350 -0.000 0.000 0.417 59 T C 0.461 175.287 174.700 0.210 0.000 1.457 59 T CA 2.505 64.705 62.100 0.167 0.000 2.398 59 T CB -1.421 67.469 68.868 0.038 0.000 2.819 59 T HN 1.020 nan 8.240 nan 0.000 0.750 60 T N 1.072 115.520 114.554 -0.177 0.000 2.767 60 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 60 T C -0.637 173.848 174.700 -0.358 0.000 0.973 60 T CA -0.599 61.438 62.100 -0.105 0.000 0.996 60 T CB 0.786 69.565 68.868 -0.148 0.000 0.927 60 T HN 0.343 nan 8.240 nan 0.000 0.456 61 F N 0.377 120.252 119.950 -0.126 0.000 2.789 61 F HA 0.749 5.276 4.527 -0.000 0.000 0.319 61 F C -0.268 175.357 175.800 -0.291 0.000 1.168 61 F CA -0.879 56.963 58.000 -0.263 0.000 0.934 61 F CB 2.005 40.816 39.000 -0.315 0.000 1.375 61 F HN 0.822 nan 8.300 nan 0.000 0.480 62 T N -0.990 113.454 114.554 -0.184 0.000 3.435 62 T HA 0.386 4.736 4.350 -0.000 0.000 0.344 62 T C -1.739 172.769 174.700 -0.321 0.000 1.211 62 T CA -0.636 61.311 62.100 -0.256 0.000 1.104 62 T CB 1.079 69.760 68.868 -0.312 0.000 1.196 62 T HN 0.610 nan 8.240 nan 0.000 0.471 63 V N 3.997 123.735 119.914 -0.294 0.000 2.352 63 V HA 0.334 4.454 4.120 -0.000 0.000 0.253 63 V C 0.471 176.385 176.094 -0.300 0.000 1.083 63 V CA -0.275 61.846 62.300 -0.297 0.000 0.993 63 V CB -0.318 31.321 31.823 -0.307 0.000 1.111 63 V HN 0.701 nan 8.190 nan 0.000 0.490 64 R N 4.666 124.990 120.500 -0.294 0.000 2.643 64 R HA 0.116 4.456 4.340 -0.000 0.000 0.270 64 R C 0.543 176.726 176.300 -0.194 0.000 1.061 64 R CA -0.108 55.831 56.100 -0.269 0.000 1.107 64 R CB 0.109 30.233 30.300 -0.294 0.000 0.999 64 R HN 0.685 nan 8.270 nan 0.000 0.460 65 K N 1.933 122.212 120.400 -0.202 0.000 2.790 65 K HA -0.159 4.161 4.320 -0.000 0.000 0.244 65 K C -0.601 175.978 176.600 -0.035 0.000 1.188 65 K CA 0.359 56.577 56.287 -0.115 0.000 1.186 65 K CB -0.398 32.023 32.500 -0.132 0.000 1.014 65 K HN 0.240 nan 8.250 nan 0.000 0.523 66 V N 2.528 122.463 119.914 0.035 0.000 2.432 66 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 66 V C 0.668 176.850 176.094 0.146 0.000 1.046 66 V CA -0.596 61.762 62.300 0.096 0.000 0.945 66 V CB 1.433 33.335 31.823 0.131 0.000 0.992 66 V HN 0.540 nan 8.190 nan 0.000 0.471 67 S N 3.972 119.746 115.700 0.123 0.000 2.537 67 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 67 S C -0.941 173.780 174.600 0.202 0.000 1.272 67 S CA -0.364 57.914 58.200 0.130 0.000 1.050 67 S CB 0.416 63.658 63.200 0.070 0.000 0.961 67 S HN 0.743 nan 8.310 nan 0.000 0.496 68 Y N 2.431 122.766 120.300 0.058 0.000 2.492 68 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 68 Y C -0.164 175.753 175.900 0.029 0.000 0.997 68 Y CA -1.120 57.007 58.100 0.044 0.000 1.025 68 Y CB 1.229 39.716 38.460 0.046 0.000 1.263 68 Y HN 0.661 nan 8.280 nan 0.000 0.454 69 G N 4.248 112.684 108.800 -0.606 0.000 2.393 69 G HA2 0.504 4.464 3.960 -0.000 0.000 0.311 69 G HA3 0.504 4.464 3.960 -0.000 0.000 0.311 69 G C -0.314 173.873 174.900 -1.188 0.000 1.067 69 G CA -0.208 44.481 45.100 -0.684 0.000 1.000 69 G HN 0.668 nan 8.290 nan 0.000 0.422 70 V N 3.376 122.700 119.914 -0.983 0.000 3.903 70 V HA 0.420 4.540 4.120 -0.000 0.000 0.195 70 V C 2.475 178.440 176.094 -0.214 0.000 1.139 70 V CA 1.102 63.082 62.300 -0.534 0.000 1.431 70 V CB -0.733 30.944 31.823 -0.243 0.000 1.678 70 V HN 0.535 nan 8.190 nan 0.000 0.469 71 G N -0.940 107.776 108.800 -0.140 0.000 2.459 71 G HA2 0.337 4.297 3.960 -0.000 0.000 0.213 71 G HA3 0.337 4.297 3.960 -0.000 0.000 0.213 71 G C 0.340 175.186 174.900 -0.089 0.000 1.155 71 G CA 1.201 46.254 45.100 -0.078 0.000 0.811 71 G HN 0.339 nan 8.290 nan 0.000 0.534 72 V N -0.983 118.860 119.914 -0.118 0.000 3.087 72 V HA 0.298 4.418 4.120 -0.000 0.000 0.312 72 V C -1.271 174.735 176.094 -0.147 0.000 1.482 72 V CA -1.075 61.164 62.300 -0.101 0.000 1.015 72 V CB 1.749 33.536 31.823 -0.059 0.000 1.055 72 V HN 0.405 nan 8.190 nan 0.000 0.478 73 E N 1.107 121.246 120.200 -0.103 0.000 2.289 73 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 73 E C -0.998 175.563 176.600 -0.066 0.000 1.032 73 E CA -0.536 55.802 56.400 -0.103 0.000 0.854 73 E CB 1.000 30.668 29.700 -0.054 0.000 1.046 73 E HN 0.461 nan 8.360 nan 0.000 0.409 74 R N 2.754 123.215 120.500 -0.065 0.000 2.533 74 R HA 0.426 4.766 4.340 -0.000 0.000 0.288 74 R C -0.910 175.450 176.300 0.099 0.000 1.039 74 R CA -0.532 55.579 56.100 0.019 0.000 0.909 74 R CB 1.592 31.898 30.300 0.011 0.000 1.195 74 R HN 0.596 nan 8.270 nan 0.000 0.438 75 I N 0.541 121.180 120.570 0.115 0.000 2.378 75 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 75 I C -0.788 175.459 176.117 0.217 0.000 0.992 75 I CA -0.715 60.670 61.300 0.142 0.000 1.154 75 I CB 1.216 39.253 38.000 0.062 0.000 1.315 75 I HN 0.367 nan 8.210 nan 0.000 0.448 76 F N 8.627 128.603 119.950 0.043 0.000 2.347 76 F HA 0.568 5.095 4.527 -0.000 0.000 0.366 76 F C -2.458 173.329 175.800 -0.021 0.000 1.107 76 F CA -2.962 55.054 58.000 0.026 0.000 1.058 76 F CB 1.644 40.676 39.000 0.052 0.000 1.236 76 F HN 0.276 nan 8.300 nan 0.000 0.456 77 P HA 0.278 nan 4.420 nan 0.000 0.295 77 P C -1.103 175.757 177.300 -0.734 0.000 1.354 77 P CA -0.114 62.663 63.100 -0.539 0.000 0.814 77 P CB 1.479 32.962 31.700 -0.362 0.000 0.935 78 L N 4.797 125.681 121.223 -0.565 0.000 2.317 78 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 78 L C 0.451 177.190 176.870 -0.219 0.000 1.024 78 L CA -1.069 53.555 54.840 -0.359 0.000 0.810 78 L CB 1.019 42.918 42.059 -0.268 0.000 1.240 78 L HN 0.422 nan 8.230 nan 0.000 0.427 79 H N 1.555 120.513 119.070 -0.187 0.000 3.017 79 H HA 0.062 4.618 4.556 -0.000 0.000 0.276 79 H C 0.840 176.122 175.328 -0.077 0.000 1.062 79 H CA 0.008 55.990 56.048 -0.110 0.000 1.486 79 H CB 0.969 30.684 29.762 -0.077 0.000 1.507 79 H HN 0.580 nan 8.280 nan 0.000 0.508 80 S N 4.333 120.048 115.700 0.026 0.000 2.534 80 S HA -0.122 4.348 4.470 -0.000 0.000 0.217 80 S C -0.452 174.171 174.600 0.038 0.000 1.097 80 S CA 1.011 59.211 58.200 0.001 0.000 1.288 80 S CB -0.640 62.545 63.200 -0.026 0.000 1.109 80 S HN 0.571 nan 8.310 nan 0.000 0.398 81 P HA -0.082 nan 4.420 nan 0.000 0.218 81 P C 0.402 177.743 177.300 0.068 0.000 1.150 81 P CA 0.609 63.761 63.100 0.086 0.000 0.841 81 P CB -0.262 31.527 31.700 0.147 0.000 0.784 82 L N 0.946 122.212 121.223 0.071 0.000 2.771 82 L HA -0.124 4.216 4.340 -0.000 0.000 0.278 82 L C 1.881 178.769 176.870 0.030 0.000 1.175 82 L CA 0.345 55.211 54.840 0.045 0.000 0.973 82 L CB -0.196 41.878 42.059 0.026 0.000 1.286 82 L HN 0.027 nan 8.230 nan 0.000 0.481 83 I N 2.578 123.166 120.570 0.031 0.000 2.450 83 I HA -0.408 3.762 4.170 -0.000 0.000 0.260 83 I C 2.070 178.203 176.117 0.028 0.000 1.145 83 I CA 1.693 63.012 61.300 0.032 0.000 1.413 83 I CB 0.016 38.035 38.000 0.032 0.000 1.090 83 I HN 0.889 nan 8.210 nan 0.000 0.445 84 Q N 1.482 121.289 119.800 0.011 0.000 2.133 84 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 84 Q C 0.823 176.850 176.000 0.045 0.000 0.991 84 Q CA 1.790 57.601 55.803 0.014 0.000 0.867 84 Q CB -0.091 28.636 28.738 -0.020 0.000 0.911 84 Q HN 0.502 nan 8.270 nan 0.000 0.417 85 K N 0.059 120.486 120.400 0.045 0.000 2.154 85 K HA 0.099 4.419 4.320 -0.000 0.000 0.264 85 K C 0.351 176.987 176.600 0.061 0.000 1.008 85 K CA 0.057 56.374 56.287 0.051 0.000 0.937 85 K CB 1.075 33.593 32.500 0.030 0.000 1.002 85 K HN 0.202 nan 8.250 nan 0.000 0.469 86 I N -0.512 120.103 120.570 0.076 0.000 3.674 86 I HA 0.032 4.202 4.170 -0.000 0.000 0.248 86 I C 0.047 176.224 176.117 0.099 0.000 1.134 86 I CA -0.197 61.189 61.300 0.144 0.000 1.519 86 I CB 0.146 38.352 38.000 0.344 0.000 1.598 86 I HN 0.642 nan 8.210 nan 0.000 0.442 87 D N 1.771 122.133 120.400 -0.063 0.000 2.225 87 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 87 D C -1.073 175.155 176.300 -0.120 0.000 1.096 87 D CA -0.027 53.817 54.000 -0.259 0.000 0.863 87 D CB 1.148 41.193 40.800 -1.257 0.000 1.156 87 D HN 0.015 nan 8.370 nan 0.000 0.450 88 I N 3.971 124.546 120.570 0.009 0.000 2.576 88 I HA 0.183 4.353 4.170 -0.000 0.000 0.279 88 I C -0.769 175.446 176.117 0.162 0.000 1.114 88 I CA -0.638 60.810 61.300 0.246 0.000 1.076 88 I CB 1.831 39.904 38.000 0.121 0.000 1.212 88 I HN 0.053 nan 8.210 nan 0.000 0.472 89 V N 4.084 124.022 119.914 0.039 0.000 2.628 89 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 89 V C -0.108 175.954 176.094 -0.054 0.000 1.045 89 V CA -0.837 61.440 62.300 -0.038 0.000 0.905 89 V CB 2.137 33.900 31.823 -0.100 0.000 0.997 89 V HN 0.704 nan 8.190 nan 0.000 0.436 90 Q N 3.488 123.294 119.800 0.010 0.000 2.256 90 Q HA 0.460 4.800 4.340 -0.000 0.000 0.254 90 Q C 0.205 176.191 176.000 -0.024 0.000 0.916 90 Q CA 0.328 56.150 55.803 0.032 0.000 0.932 90 Q CB 1.488 30.264 28.738 0.063 0.000 1.207 90 Q HN 0.612 nan 8.270 nan 0.000 0.426 91 R N 2.290 122.769 120.500 -0.035 0.000 2.191 91 R HA 0.336 4.676 4.340 -0.000 0.000 0.187 91 R C 0.954 177.249 176.300 -0.008 0.000 1.078 91 R CA 0.414 56.489 56.100 -0.042 0.000 1.139 91 R CB 0.089 30.338 30.300 -0.086 0.000 1.120 91 R HN 0.780 nan 8.270 nan 0.000 0.536 92 G N 0.774 109.581 108.800 0.011 0.000 2.580 92 G HA2 0.194 4.154 3.960 -0.000 0.000 0.225 92 G HA3 0.194 4.154 3.960 -0.000 0.000 0.225 92 G C -0.626 174.294 174.900 0.034 0.000 1.521 92 G CA -0.266 44.849 45.100 0.025 0.000 1.068 92 G HN 0.004 nan 8.290 nan 0.000 0.564 93 R N -1.346 119.176 120.500 0.036 0.000 2.514 93 R HA 0.577 4.917 4.340 -0.000 0.000 0.301 93 R C 0.279 176.601 176.300 0.037 0.000 0.962 93 R CA -0.065 56.054 56.100 0.031 0.000 0.882 93 R CB 1.747 32.058 30.300 0.018 0.000 1.143 93 R HN 0.466 nan 8.270 nan 0.000 0.452 94 A N 3.968 126.810 122.820 0.037 0.000 2.988 94 A HA 0.239 4.559 4.320 -0.000 0.000 0.288 94 A C 0.060 177.651 177.584 0.011 0.000 1.385 94 A CA -0.130 51.931 52.037 0.040 0.000 1.001 94 A CB -0.331 18.704 19.000 0.058 0.000 1.071 94 A HN 0.412 nan 8.150 nan 0.000 0.608 95 R N 0.336 120.834 120.500 -0.003 0.000 2.668 95 R HA 0.611 4.951 4.340 -0.000 0.000 0.279 95 R C -0.689 175.589 176.300 -0.036 0.000 0.976 95 R CA -0.627 55.465 56.100 -0.013 0.000 0.978 95 R CB 0.812 31.110 30.300 -0.003 0.000 1.133 95 R HN 0.491 nan 8.270 nan 0.000 0.484 96 R N -0.648 119.832 120.500 -0.034 0.000 0.970 96 R HA -0.170 4.170 4.340 -0.000 0.000 0.431 96 R C -1.334 174.925 176.300 -0.069 0.000 1.364 96 R CA 0.954 57.028 56.100 -0.043 0.000 1.167 96 R CB -0.953 29.324 30.300 -0.038 0.000 3.395 96 R HN 0.914 nan 8.270 nan 0.000 0.514 97 A N 2.258 125.046 122.820 -0.054 0.000 2.517 97 A HA 0.752 5.072 4.320 -0.000 0.000 0.280 97 A C 0.689 178.238 177.584 -0.058 0.000 1.353 97 A CA 0.692 52.695 52.037 -0.058 0.000 0.907 97 A CB 0.464 19.446 19.000 -0.030 0.000 1.495 97 A HN 1.028 nan 8.150 nan 0.000 0.506 98 K N -2.862 117.517 120.400 -0.036 0.000 3.510 98 K HA -0.101 4.219 4.320 -0.000 0.000 0.280 98 K C -0.622 175.983 176.600 0.008 0.000 1.307 98 K CA 0.740 57.020 56.287 -0.011 0.000 0.955 98 K CB -1.540 30.958 32.500 -0.004 0.000 1.363 98 K HN 1.133 nan 8.250 nan 0.000 0.492 99 L N -0.215 120.995 121.223 -0.023 0.000 1.216 99 L HA -0.235 4.105 4.340 -0.000 0.000 0.393 99 L C 0.451 177.398 176.870 0.127 0.000 1.003 99 L CA 1.419 56.294 54.840 0.058 0.000 1.226 99 L CB -1.895 40.242 42.059 0.131 0.000 0.676 99 L HN 0.248 nan 8.230 nan 0.000 0.362 100 Y N 3.913 124.283 120.300 0.117 0.000 2.355 100 Y HA -0.102 4.448 4.550 -0.000 0.000 0.355 100 Y C 1.781 177.817 175.900 0.227 0.000 1.240 100 Y CA 1.474 59.646 58.100 0.120 0.000 1.470 100 Y CB -0.266 38.248 38.460 0.090 0.000 1.288 100 Y HN 0.578 nan 8.280 nan 0.000 0.742 101 F N -2.985 117.102 119.950 0.228 0.000 2.840 101 F HA -0.265 4.262 4.527 -0.000 0.000 0.310 101 F C 0.680 176.529 175.800 0.082 0.000 0.688 101 F CA 0.270 58.344 58.000 0.124 0.000 1.286 101 F CB -1.680 37.380 39.000 0.101 0.000 1.612 101 F HN 0.371 nan 8.300 nan 0.000 0.335 102 I N -0.117 120.556 120.570 0.172 0.000 3.699 102 I HA 0.002 4.172 4.170 -0.000 0.000 0.306 102 I C 1.851 178.008 176.117 0.066 0.000 1.320 102 I CA 0.149 61.507 61.300 0.097 0.000 1.220 102 I CB -0.518 37.507 38.000 0.042 0.000 1.075 102 I HN 0.115 nan 8.210 nan 0.000 0.437 103 R N 1.239 121.783 120.500 0.072 0.000 2.429 103 R HA -0.233 4.107 4.340 -0.000 0.000 0.249 103 R C 1.619 177.944 176.300 0.042 0.000 1.203 103 R CA 0.854 56.980 56.100 0.044 0.000 1.062 103 R CB -0.463 29.865 30.300 0.046 0.000 0.849 103 R HN 0.525 nan 8.270 nan 0.000 0.494 104 N N 0.938 119.667 118.700 0.047 0.000 2.231 104 N HA -0.276 4.464 4.740 -0.000 0.000 0.199 104 N C 1.518 177.044 175.510 0.026 0.000 0.965 104 N CA 2.036 55.107 53.050 0.035 0.000 0.919 104 N CB -0.648 37.856 38.487 0.029 0.000 1.067 104 N HN 0.315 nan 8.380 nan 0.000 0.583 105 L N -0.910 120.327 121.223 0.025 0.000 1.924 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.237 105 L C 2.047 178.928 176.870 0.018 0.000 1.090 105 L CA 2.182 57.035 54.840 0.021 0.000 0.829 105 L CB -1.485 40.590 42.059 0.026 0.000 0.903 105 L HN -0.024 nan 8.230 nan 0.000 0.430 106 S N 0.123 115.835 115.700 0.018 0.000 2.429 106 S HA -0.343 4.127 4.470 -0.000 0.000 0.251 106 S C 1.458 176.065 174.600 0.012 0.000 1.104 106 S CA 1.851 60.058 58.200 0.012 0.000 1.130 106 S CB -1.054 62.154 63.200 0.014 0.000 1.000 106 S HN 0.737 nan 8.310 nan 0.000 0.449 107 D N 0.967 121.379 120.400 0.020 0.000 2.286 107 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 107 D C 1.331 177.639 176.300 0.014 0.000 1.015 107 D CA 1.775 55.788 54.000 0.022 0.000 0.871 107 D CB -0.153 40.664 40.800 0.028 0.000 1.044 107 D HN 0.563 nan 8.370 nan 0.000 0.459 108 R N -0.683 119.825 120.500 0.013 0.000 2.490 108 R HA 0.223 4.563 4.340 -0.000 0.000 0.410 108 R C 0.572 176.876 176.300 0.008 0.000 0.876 108 R CA -0.105 56.001 56.100 0.009 0.000 1.061 108 R CB -0.878 29.427 30.300 0.009 0.000 1.553 108 R HN -0.027 nan 8.270 nan 0.000 0.593 109 E N 2.248 122.453 120.200 0.009 0.000 2.360 109 E HA -0.280 4.070 4.350 -0.000 0.000 0.251 109 E C 0.082 176.686 176.600 0.007 0.000 1.042 109 E CA 2.077 58.482 56.400 0.008 0.000 1.063 109 E CB -0.724 28.981 29.700 0.009 0.000 0.970 109 E HN 0.417 nan 8.360 nan 0.000 0.513 110 I N -0.725 119.848 120.570 0.004 0.000 7.870 110 I HA -0.190 3.980 4.170 -0.000 0.000 0.126 110 I C 0.588 176.708 176.117 0.006 0.000 1.847 110 I CA 0.293 61.595 61.300 0.004 0.000 2.037 110 I CB -0.464 37.539 38.000 0.004 0.000 3.728 110 I HN 0.042 nan 8.210 nan 0.000 0.169 111 R N 3.456 123.960 120.500 0.006 0.000 2.249 111 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 111 R C 1.965 178.271 176.300 0.009 0.000 1.121 111 R CA 1.144 57.250 56.100 0.010 0.000 0.997 111 R CB -0.238 30.069 30.300 0.012 0.000 0.867 111 R HN 0.498 nan 8.270 nan 0.000 0.465 112 R N 1.055 121.559 120.500 0.007 0.000 2.325 112 R HA -0.210 4.130 4.340 -0.000 0.000 0.208 112 R C 1.740 178.044 176.300 0.006 0.000 1.043 112 R CA 2.278 58.382 56.100 0.006 0.000 0.829 112 R CB -0.393 29.910 30.300 0.005 0.000 0.763 112 R HN 0.101 nan 8.270 nan 0.000 0.446 113 K N 1.624 122.027 120.400 0.006 0.000 2.147 113 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 113 K C 1.932 178.536 176.600 0.006 0.000 1.049 113 K CA 0.864 57.154 56.287 0.005 0.000 0.936 113 K CB -0.642 31.861 32.500 0.005 0.000 0.722 113 K HN 0.264 nan 8.250 nan 0.000 0.446 114 L N 1.758 122.985 121.223 0.008 0.000 2.040 114 L HA -0.388 3.952 4.340 -0.000 0.000 0.228 114 L C 1.861 178.737 176.870 0.010 0.000 1.092 114 L CA 2.168 57.014 54.840 0.010 0.000 0.805 114 L CB -0.605 41.461 42.059 0.012 0.000 0.905 114 L HN 0.245 nan 8.230 nan 0.000 0.443 115 R N -0.036 120.470 120.500 0.010 0.000 2.096 115 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 115 R C 2.376 178.679 176.300 0.006 0.000 1.134 115 R CA 1.728 57.834 56.100 0.009 0.000 0.917 115 R CB -0.918 29.388 30.300 0.010 0.000 0.832 115 R HN 0.615 nan 8.270 nan 0.000 0.430 116 A N 1.281 124.104 122.820 0.005 0.000 2.096 116 A HA -0.302 4.018 4.320 -0.000 0.000 0.225 116 A C 0.266 177.851 177.584 0.001 0.000 1.192 116 A CA 1.910 53.949 52.037 0.003 0.000 0.679 116 A CB -0.770 18.232 19.000 0.003 0.000 0.821 116 A HN 0.588 nan 8.150 nan 0.000 0.484 117 D N 0.000 120.400 120.400 0.000 0.000 6.856 117 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 117 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 117 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 117 D HN 0.000 nan 8.370 nan 0.000 0.683