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 1kip_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GAGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 1 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 V N 3.755 123.505 119.914 -0.274 0.000 2.488 2 V HA 0.398 4.521 4.120 0.005 0.000 0.277 2 V C 0.092 176.063 176.094 -0.205 0.000 1.046 2 V CA 0.093 62.192 62.300 -0.334 0.000 0.986 2 V CB 1.109 32.350 31.823 -0.970 0.000 0.989 2 V HN 0.682 nan 8.190 nan 0.000 0.475 3 Q N 4.594 124.378 119.800 -0.028 0.000 2.372 3 Q HA 0.689 5.032 4.340 0.005 0.000 0.273 3 Q C -1.527 174.507 176.000 0.057 0.000 1.078 3 Q CA -0.726 55.087 55.803 0.016 0.000 0.806 3 Q CB 3.058 31.799 28.738 0.005 0.000 1.332 3 Q HN 0.555 nan 8.270 nan 0.000 0.435 4 L N 1.677 122.940 121.223 0.067 0.000 2.438 4 L HA 0.432 4.776 4.340 0.005 0.000 0.270 4 L C -0.664 176.230 176.870 0.040 0.000 0.972 4 L CA -0.188 54.677 54.840 0.042 0.000 0.831 4 L CB 2.182 44.264 42.059 0.040 0.000 1.273 4 L HN 0.437 nan 8.230 nan 0.000 0.405 5 Q N 2.231 122.040 119.800 0.014 0.000 2.304 5 Q HA 0.534 4.877 4.340 0.005 0.000 0.270 5 Q C -1.214 174.810 176.000 0.040 0.000 1.035 5 Q CA -0.907 54.916 55.803 0.034 0.000 0.781 5 Q CB 2.937 31.691 28.738 0.027 0.000 1.261 5 Q HN 0.442 nan 8.270 nan 0.000 0.444 6 E N 0.796 121.039 120.200 0.071 0.000 2.283 6 E HA 0.537 4.890 4.350 0.005 0.000 0.271 6 E C -0.926 175.733 176.600 0.097 0.000 1.031 6 E CA -0.249 56.224 56.400 0.122 0.000 0.868 6 E CB 1.497 31.302 29.700 0.176 0.000 1.094 6 E HN 0.333 nan 8.360 nan 0.000 0.401 7 S N 0.155 115.921 115.700 0.109 0.000 2.548 7 S HA 0.861 5.334 4.470 0.005 0.000 0.276 7 S C -0.598 174.039 174.600 0.062 0.000 1.129 7 S CA -0.706 57.537 58.200 0.073 0.000 0.931 7 S CB 1.914 65.156 63.200 0.069 0.000 1.068 7 S HN 0.637 nan 8.310 nan 0.000 0.480 8 G N 1.427 110.245 108.800 0.029 0.000 2.600 8 G HA2 0.644 4.607 3.960 0.005 0.000 0.293 8 G HA3 0.644 4.607 3.960 0.005 0.000 0.293 8 G C -2.347 172.543 174.900 -0.016 0.000 1.408 8 G CA -0.917 44.177 45.100 -0.009 0.000 0.782 8 G HN 0.483 nan 8.290 nan 0.000 0.482 9 P HA 0.093 nan 4.420 nan 0.000 0.225 9 P C 1.564 178.851 177.300 -0.021 0.000 1.156 9 P CA 1.789 64.869 63.100 -0.032 0.000 0.787 9 P CB 0.343 32.012 31.700 -0.050 0.000 0.802 10 G N 0.496 109.285 108.800 -0.018 0.000 4.039 10 G HA2 -0.286 3.678 3.960 0.005 0.000 0.220 10 G HA3 -0.286 3.678 3.960 0.005 0.000 0.220 10 G C -0.242 174.657 174.900 -0.002 0.000 1.391 10 G CA 0.297 45.395 45.100 -0.002 0.000 0.920 10 G HN 0.613 nan 8.290 nan 0.000 0.599 11 L N 0.897 122.114 121.223 -0.009 0.000 2.386 11 L HA 0.838 5.181 4.340 0.005 0.000 0.271 11 L C -0.137 176.722 176.870 -0.020 0.000 0.993 11 L CA -0.462 54.373 54.840 -0.008 0.000 0.819 11 L CB 2.375 44.432 42.059 -0.003 0.000 1.294 11 L HN 1.415 nan 8.230 nan 0.000 0.414 12 V N 1.520 121.421 119.914 -0.021 0.000 3.048 12 V HA 1.007 5.131 4.120 0.005 0.000 0.303 12 V C -0.458 175.619 176.094 -0.028 0.000 1.214 12 V CA -0.282 61.999 62.300 -0.033 0.000 0.984 12 V CB 1.043 32.835 31.823 -0.052 0.000 1.054 12 V HN 1.145 nan 8.190 nan 0.000 0.430 13 A N 3.196 125.997 122.820 -0.033 0.000 2.269 13 A HA 0.924 5.247 4.320 0.005 0.000 0.319 13 A C -1.824 175.732 177.584 -0.047 0.000 1.110 13 A CA -1.880 50.138 52.037 -0.032 0.000 0.847 13 A CB 1.006 19.989 19.000 -0.029 0.000 1.161 13 A HN 0.748 nan 8.150 nan 0.000 0.497 14 P HA -0.076 nan 4.420 nan 0.000 0.222 14 P C 1.069 178.321 177.300 -0.080 0.000 1.147 14 P CA 1.492 64.542 63.100 -0.083 0.000 0.790 14 P CB 0.183 31.834 31.700 -0.082 0.000 0.780 15 S N -1.298 114.366 115.700 -0.059 0.000 2.595 15 S HA -0.028 4.446 4.470 0.005 0.000 0.235 15 S C 0.728 175.296 174.600 -0.054 0.000 0.974 15 S CA 0.654 58.823 58.200 -0.052 0.000 0.942 15 S CB -0.624 62.552 63.200 -0.039 0.000 0.766 15 S HN 0.350 nan 8.310 nan 0.000 0.536 16 Q N -0.003 119.760 119.800 -0.061 0.000 2.552 16 Q HA 0.580 4.923 4.340 0.005 0.000 0.289 16 Q C -1.058 174.896 176.000 -0.075 0.000 1.097 16 Q CA -0.688 55.078 55.803 -0.062 0.000 0.812 16 Q CB 1.644 30.348 28.738 -0.057 0.000 1.460 16 Q HN -0.020 nan 8.270 nan 0.000 0.452 17 S N 1.074 116.728 115.700 -0.076 0.000 2.498 17 S HA 0.431 4.904 4.470 0.005 0.000 0.317 17 S C -1.168 173.373 174.600 -0.098 0.000 1.090 17 S CA -0.630 57.518 58.200 -0.088 0.000 1.089 17 S CB 0.728 63.880 63.200 -0.081 0.000 0.997 17 S HN 0.449 nan 8.310 nan 0.000 0.470 18 L N 3.573 124.724 121.223 -0.120 0.000 2.305 18 L HA 0.708 5.051 4.340 0.005 0.000 0.281 18 L C -0.097 176.673 176.870 -0.167 0.000 1.085 18 L CA 0.507 55.257 54.840 -0.150 0.000 0.813 18 L CB 1.344 43.286 42.059 -0.196 0.000 1.157 18 L HN 0.542 nan 8.230 nan 0.000 0.436 19 S N 5.411 121.022 115.700 -0.148 0.000 2.557 19 S HA 0.741 5.215 4.470 0.005 0.000 0.291 19 S C -0.772 173.756 174.600 -0.120 0.000 1.116 19 S CA -0.639 57.484 58.200 -0.128 0.000 0.992 19 S CB 0.625 63.779 63.200 -0.076 0.000 1.028 19 S HN 0.600 nan 8.310 nan 0.000 0.484 20 I N 3.101 123.576 120.570 -0.157 0.000 2.646 20 I HA 0.437 4.610 4.170 0.005 0.000 0.299 20 I C -0.208 175.953 176.117 0.074 0.000 1.036 20 I CA -0.572 60.668 61.300 -0.100 0.000 1.074 20 I CB 2.682 40.526 38.000 -0.261 0.000 1.258 20 I HN 0.463 nan 8.210 nan 0.000 0.430 21 T N 3.218 117.887 114.554 0.192 0.000 2.885 21 T HA 0.330 4.683 4.350 0.005 0.000 0.285 21 T C -1.135 173.712 174.700 0.245 0.000 1.019 21 T CA -0.444 61.791 62.100 0.224 0.000 1.010 21 T CB 1.643 70.635 68.868 0.206 0.000 1.022 21 T HN 0.646 nan 8.240 nan 0.000 0.466 22 c N 3.574 122.248 118.600 0.123 0.000 2.356 22 c HA 0.631 5.204 4.570 0.005 0.000 0.324 22 c C 0.017 174.027 174.090 -0.132 0.000 1.167 22 c CA -0.336 55.983 56.329 -0.016 0.000 1.420 22 c CB -0.972 41.385 42.510 -0.254 0.000 2.036 22 c HN 0.925 nan 8.230 nan 0.000 0.435 23 T N 5.772 120.274 114.554 -0.086 0.000 2.767 23 T HA 0.531 4.885 4.350 0.005 0.000 0.288 23 T C 0.210 174.840 174.700 -0.115 0.000 0.963 23 T CA -0.260 61.777 62.100 -0.105 0.000 1.019 23 T CB 1.074 69.911 68.868 -0.051 0.000 0.923 23 T HN 1.004 nan 8.240 nan 0.000 0.468 24 V N 0.932 120.735 119.914 -0.185 0.000 3.166 24 V HA 1.039 5.162 4.120 0.005 0.000 0.317 24 V C -0.390 175.551 176.094 -0.256 0.000 1.136 24 V CA -0.864 61.311 62.300 -0.208 0.000 1.035 24 V CB 1.979 33.581 31.823 -0.369 0.000 1.110 24 V HN 1.029 nan 8.190 nan 0.000 0.450 25 S N -0.442 115.127 115.700 -0.217 0.000 2.552 25 S HA 0.758 5.231 4.470 0.005 0.000 0.272 25 S C 0.351 174.902 174.600 -0.082 0.000 1.150 25 S CA 0.331 58.422 58.200 -0.183 0.000 0.849 25 S CB 0.936 64.078 63.200 -0.096 0.000 1.113 25 S HN 2.849 nan 8.310 nan 0.000 0.458 26 G N 0.356 109.116 108.800 -0.067 0.000 2.194 26 G HA2 -0.027 3.936 3.960 0.005 0.000 0.236 26 G HA3 -0.027 3.936 3.960 0.005 0.000 0.236 26 G C -0.163 174.808 174.900 0.119 0.000 0.987 26 G CA 0.529 45.639 45.100 0.015 0.000 0.635 26 G HN 2.130 nan 8.290 nan 0.000 0.520 27 F N -0.484 119.402 119.950 -0.106 0.000 2.693 27 F HA 0.828 5.359 4.527 0.005 0.000 0.309 27 F C -0.408 175.349 175.800 -0.072 0.000 1.129 27 F CA -0.964 56.983 58.000 -0.089 0.000 0.948 27 F CB 1.113 40.049 39.000 -0.108 0.000 1.315 27 F HN 0.336 nan 8.300 nan 0.000 0.447 28 S N 1.776 117.494 115.700 0.030 0.000 2.537 28 S HA 0.426 4.899 4.470 0.005 0.000 0.275 28 S C 0.695 175.279 174.600 -0.026 0.000 1.272 28 S CA -0.731 57.424 58.200 -0.076 0.000 1.050 28 S CB 0.688 63.890 63.200 0.003 0.000 0.961 28 S HN 0.801 nan 8.310 nan 0.000 0.496 29 L N 3.829 124.970 121.223 -0.136 0.000 2.551 29 L HA -0.011 4.332 4.340 0.005 0.000 0.228 29 L C 2.519 179.409 176.870 0.033 0.000 1.153 29 L CA 1.160 55.970 54.840 -0.050 0.000 0.851 29 L CB -0.744 41.250 42.059 -0.108 0.000 0.959 29 L HN 0.877 nan 8.230 nan 0.000 0.451 30 T N -4.632 109.943 114.554 0.034 0.000 3.014 30 T HA -0.011 4.342 4.350 0.005 0.000 0.263 30 T C 1.617 176.362 174.700 0.075 0.000 1.078 30 T CA 0.837 62.968 62.100 0.052 0.000 1.135 30 T CB -0.104 68.786 68.868 0.036 0.000 0.895 30 T HN 0.313 nan 8.240 nan 0.000 0.480 31 G N 0.464 109.317 108.800 0.089 0.000 3.337 31 G HA2 0.631 4.595 3.960 0.005 0.000 0.246 31 G HA3 0.631 4.595 3.960 0.005 0.000 0.246 31 G C 0.144 175.098 174.900 0.089 0.000 1.131 31 G CA 0.085 45.238 45.100 0.089 0.000 0.773 31 G HN 0.876 nan 8.290 nan 0.000 0.544 32 A N -0.881 122.004 122.820 0.108 0.000 2.594 32 A HA 0.798 5.122 4.320 0.005 0.000 0.295 32 A C 0.006 177.597 177.584 0.013 0.000 1.071 32 A CA -0.068 51.991 52.037 0.037 0.000 0.685 32 A CB 1.020 20.014 19.000 -0.009 0.000 1.285 32 A HN 0.628 nan 8.150 nan 0.000 0.405 33 G N -0.562 108.164 108.800 -0.122 0.000 2.451 33 G HA2 0.561 4.524 3.960 0.005 0.000 0.303 33 G HA3 0.561 4.524 3.960 0.005 0.000 0.303 33 G C -1.037 173.713 174.900 -0.250 0.000 1.166 33 G CA -0.426 44.533 45.100 -0.236 0.000 0.884 33 G HN 1.059 nan 8.290 nan 0.000 0.514 34 V N 2.008 121.761 119.914 -0.269 0.000 2.483 34 V HA 0.302 4.426 4.120 0.005 0.000 0.297 34 V C -0.152 175.699 176.094 -0.405 0.000 1.027 34 V CA -0.998 61.109 62.300 -0.321 0.000 0.855 34 V CB 1.325 32.982 31.823 -0.277 0.000 0.995 34 V HN 0.740 nan 8.190 nan 0.000 0.424 35 N N 2.926 121.353 118.700 -0.454 0.000 2.489 35 N HA 0.471 5.215 4.740 0.005 0.000 0.284 35 N C -1.419 173.771 175.510 -0.534 0.000 1.158 35 N CA -0.491 52.321 53.050 -0.397 0.000 0.965 35 N CB 1.901 40.240 38.487 -0.247 0.000 1.195 35 N HN 0.540 nan 8.380 nan 0.000 0.506 36 W N 0.856 121.949 121.300 -0.345 0.000 2.600 36 W HA 0.498 5.161 4.660 0.006 0.000 0.325 36 W C -0.746 175.632 176.519 -0.234 0.000 1.034 36 W CA -0.544 56.676 57.345 -0.209 0.000 1.226 36 W CB 1.337 30.713 29.460 -0.140 0.000 1.379 36 W HN -0.004 nan 8.180 nan 0.000 0.466 37 V N 4.105 124.151 119.914 0.221 0.000 2.876 37 V HA 0.653 4.776 4.120 0.005 0.000 0.312 37 V C -0.269 175.994 176.094 0.281 0.000 1.085 37 V CA -1.356 61.071 62.300 0.212 0.000 0.945 37 V CB 2.007 33.991 31.823 0.269 0.000 1.017 37 V HN 0.595 nan 8.190 nan 0.000 0.428 38 R N 2.452 123.021 120.500 0.115 0.000 2.867 38 R HA 0.819 5.163 4.340 0.005 0.000 0.268 38 R C -1.214 175.112 176.300 0.043 0.000 1.014 38 R CA -0.952 55.104 56.100 -0.073 0.000 0.946 38 R CB 2.396 32.323 30.300 -0.622 0.000 1.208 38 R HN 0.656 nan 8.270 nan 0.000 0.477 39 Q N 1.803 121.625 119.800 0.037 0.000 2.444 39 Q HA 0.383 4.727 4.340 0.005 0.000 0.251 39 Q C -2.629 173.384 176.000 0.021 0.000 0.939 39 Q CA -2.035 53.812 55.803 0.073 0.000 0.740 39 Q CB 2.412 31.258 28.738 0.181 0.000 1.308 39 Q HN 0.451 nan 8.270 nan 0.000 0.461 40 P HA 0.090 nan 4.420 nan 0.000 0.269 40 P C -2.594 174.719 177.300 0.022 0.000 1.217 40 P CA -0.908 62.197 63.100 0.009 0.000 0.783 40 P CB -0.007 31.702 31.700 0.014 0.000 0.898 41 P HA 0.026 nan 4.420 nan 0.000 0.258 41 P C 0.813 178.125 177.300 0.021 0.000 1.187 41 P CA 1.398 64.513 63.100 0.025 0.000 0.767 41 P CB -0.358 31.357 31.700 0.025 0.000 0.770 42 G N 1.610 110.423 108.800 0.021 0.000 2.203 42 G HA2 -0.287 3.676 3.960 0.005 0.000 0.263 42 G HA3 -0.287 3.676 3.960 0.005 0.000 0.263 42 G C 0.266 175.175 174.900 0.015 0.000 1.012 42 G CA 0.415 45.524 45.100 0.016 0.000 0.749 42 G HN 0.473 nan 8.290 nan 0.000 0.512 43 K N -0.734 119.677 120.400 0.018 0.000 2.307 43 K HA 0.787 5.110 4.320 0.005 0.000 0.239 43 K C 1.184 177.794 176.600 0.018 0.000 1.083 43 K CA 0.244 56.542 56.287 0.017 0.000 0.913 43 K CB 0.681 33.193 32.500 0.020 0.000 1.322 43 K HN 0.363 nan 8.250 nan 0.000 0.514 44 G N -0.226 108.585 108.800 0.019 0.000 2.532 44 G HA2 0.431 4.394 3.960 0.005 0.000 0.291 44 G HA3 0.431 4.394 3.960 0.005 0.000 0.291 44 G C -0.783 174.137 174.900 0.033 0.000 1.349 44 G CA -0.767 44.343 45.100 0.017 0.000 1.038 44 G HN 0.349 nan 8.290 nan 0.000 0.518 45 L N 0.131 121.376 121.223 0.037 0.000 2.380 45 L HA 0.355 4.699 4.340 0.005 0.000 0.273 45 L C 0.352 177.288 176.870 0.109 0.000 1.138 45 L CA -0.039 54.846 54.840 0.074 0.000 0.832 45 L CB 1.087 43.192 42.059 0.076 0.000 1.124 45 L HN 0.547 nan 8.230 nan 0.000 0.454 46 E N 2.641 122.919 120.200 0.130 0.000 2.191 46 E HA 0.153 4.507 4.350 0.005 0.000 0.263 46 E C -1.588 175.145 176.600 0.220 0.000 0.881 46 E CA -0.797 55.697 56.400 0.156 0.000 0.757 46 E CB 1.314 31.074 29.700 0.100 0.000 1.147 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 6.276 127.625 121.300 0.081 0.000 2.287 47 W HA 0.234 4.896 4.660 0.004 0.000 0.313 47 W C -0.279 176.310 176.519 0.116 0.000 1.267 47 W CA -0.153 57.246 57.345 0.091 0.000 1.201 47 W CB 0.629 30.127 29.460 0.062 0.000 1.196 47 W HN 0.671 nan 8.180 nan 0.000 0.536 48 L N 5.088 126.067 121.223 -0.406 0.000 2.388 48 L HA 0.542 4.885 4.340 0.005 0.000 0.209 48 L C 1.246 177.764 176.870 -0.588 0.000 1.061 48 L CA 0.573 55.237 54.840 -0.293 0.000 0.834 48 L CB -0.464 41.553 42.059 -0.070 0.000 1.029 48 L HN 0.638 nan 8.230 nan 0.000 0.473 49 G N 0.064 108.073 108.800 -1.319 0.000 2.324 49 G HA2 0.438 4.401 3.960 0.005 0.000 0.293 49 G HA3 0.438 4.401 3.960 0.005 0.000 0.293 49 G C -1.610 172.811 174.900 -0.799 0.000 1.297 49 G CA -0.268 44.127 45.100 -1.175 0.000 0.853 49 G HN -0.025 nan 8.290 nan 0.000 0.535 50 M N -1.265 118.079 119.600 -0.426 0.000 2.682 50 M HA 0.860 5.344 4.480 0.005 0.000 0.272 50 M C -1.970 174.180 176.300 -0.250 0.000 1.232 50 M CA -1.064 54.077 55.300 -0.266 0.000 0.849 50 M CB 2.500 34.962 32.600 -0.230 0.000 1.695 50 M HN 0.862 nan 8.290 nan 0.000 0.481 51 I N 1.577 122.014 120.570 -0.222 0.000 2.466 51 I HA 0.583 4.756 4.170 0.005 0.000 0.289 51 I C -1.552 174.461 176.117 -0.172 0.000 1.026 51 I CA -0.254 60.987 61.300 -0.099 0.000 1.078 51 I CB 1.413 39.424 38.000 0.019 0.000 1.249 51 I HN 0.856 nan 8.210 nan 0.000 0.429 52 W N 4.719 126.014 121.300 -0.009 0.000 2.086 52 W HA 0.398 5.061 4.660 0.004 0.000 0.355 52 W C 1.690 178.207 176.519 -0.003 0.000 1.313 52 W CA 0.292 57.629 57.345 -0.013 0.000 1.358 52 W CB 0.439 29.895 29.460 -0.006 0.000 1.166 52 W HN 0.628 nan 8.180 nan 0.000 0.630 53 G N 0.189 109.147 108.800 0.263 0.000 2.470 53 G HA2 -0.284 3.680 3.960 0.005 0.000 0.220 53 G HA3 -0.284 3.680 3.960 0.005 0.000 0.220 53 G C 0.915 175.900 174.900 0.141 0.000 1.121 53 G CA 1.301 46.494 45.100 0.155 0.000 0.766 53 G HN 0.606 nan 8.290 nan 0.000 0.553 54 D N -1.174 119.331 120.400 0.176 0.000 2.340 54 D HA 0.234 4.877 4.640 0.005 0.000 0.220 54 D C 1.732 178.103 176.300 0.118 0.000 1.039 54 D CA 0.770 54.839 54.000 0.116 0.000 0.866 54 D CB -0.364 40.480 40.800 0.074 0.000 0.913 54 D HN 0.457 nan 8.370 nan 0.000 0.523 55 G N -0.274 108.619 108.800 0.155 0.000 2.194 55 G HA2 -0.283 3.680 3.960 0.005 0.000 0.236 55 G HA3 -0.283 3.680 3.960 0.005 0.000 0.236 55 G C -0.035 174.961 174.900 0.160 0.000 0.987 55 G CA -0.147 45.034 45.100 0.136 0.000 0.635 55 G HN 0.483 nan 8.290 nan 0.000 0.520 56 N N 1.319 120.141 118.700 0.204 0.000 2.508 56 N HA 0.520 5.263 4.740 0.005 0.000 0.264 56 N C 0.357 176.055 175.510 0.313 0.000 1.216 56 N CA 1.028 54.206 53.050 0.214 0.000 0.943 56 N CB 0.816 39.379 38.487 0.127 0.000 1.113 56 N HN 0.465 nan 8.380 nan 0.000 0.447 57 T N -1.911 112.763 114.554 0.199 0.000 2.908 57 T HA 0.491 4.844 4.350 0.005 0.000 0.290 57 T C -1.289 173.390 174.700 -0.035 0.000 1.034 57 T CA -1.035 61.085 62.100 0.033 0.000 1.010 57 T CB 1.896 70.709 68.868 -0.091 0.000 1.068 57 T HN 0.189 nan 8.240 nan 0.000 0.481 58 D N 0.673 120.945 120.400 -0.215 0.000 2.819 58 D HA 0.451 5.095 4.640 0.005 0.000 0.232 58 D C -1.293 174.836 176.300 -0.286 0.000 1.160 58 D CA -0.189 53.791 54.000 -0.034 0.000 0.858 58 D CB 2.260 43.266 40.800 0.343 0.000 1.610 58 D HN 0.557 nan 8.370 nan 0.000 0.481 59 Y N 0.046 120.512 120.300 0.277 0.000 2.602 59 Y HA 0.211 4.765 4.550 0.005 0.000 0.342 59 Y C 0.772 176.874 175.900 0.337 0.000 1.029 59 Y CA -1.120 57.089 58.100 0.182 0.000 1.080 59 Y CB 1.098 39.614 38.460 0.093 0.000 1.284 59 Y HN 0.199 nan 8.280 nan 0.000 0.485 60 N N 0.664 119.631 118.700 0.443 0.000 2.468 60 N HA -0.039 4.704 4.740 0.005 0.000 0.265 60 N C 0.500 176.182 175.510 0.288 0.000 1.199 60 N CA 0.624 53.927 53.050 0.421 0.000 0.928 60 N CB 1.203 39.863 38.487 0.288 0.000 1.059 60 N HN 0.774 nan 8.380 nan 0.000 0.467 61 S N 3.507 119.353 115.700 0.244 0.000 2.374 61 S HA -0.199 4.274 4.470 0.005 0.000 0.227 61 S C 1.785 176.455 174.600 0.117 0.000 1.037 61 S CA 1.621 59.920 58.200 0.165 0.000 1.024 61 S CB -0.246 63.032 63.200 0.131 0.000 0.861 61 S HN 0.793 nan 8.310 nan 0.000 0.456 62 A N 0.486 123.371 122.820 0.108 0.000 1.970 62 A HA 0.187 4.510 4.320 0.005 0.000 0.216 62 A C 1.776 179.395 177.584 0.058 0.000 1.170 62 A CA 0.893 52.972 52.037 0.070 0.000 0.645 62 A CB -0.262 18.773 19.000 0.060 0.000 0.816 62 A HN 0.384 nan 8.150 nan 0.000 0.447 63 L N -0.522 120.747 121.223 0.075 0.000 2.607 63 L HA 0.184 4.527 4.340 0.005 0.000 0.228 63 L C 1.896 178.767 176.870 0.002 0.000 1.123 63 L CA 0.795 55.665 54.840 0.049 0.000 0.890 63 L CB -0.404 41.696 42.059 0.067 0.000 1.103 63 L HN 0.389 nan 8.230 nan 0.000 0.468 64 K N 0.485 120.896 120.400 0.018 0.000 2.052 64 K HA -0.261 4.062 4.320 0.005 0.000 0.215 64 K C 1.993 178.477 176.600 -0.193 0.000 1.053 64 K CA 2.129 58.366 56.287 -0.084 0.000 0.934 64 K CB -0.086 32.431 32.500 0.030 0.000 0.717 64 K HN 0.445 nan 8.250 nan 0.000 0.450 65 S N -0.099 115.548 115.700 -0.089 0.000 2.595 65 S HA -0.016 4.457 4.470 0.005 0.000 0.235 65 S C 1.351 175.898 174.600 -0.087 0.000 0.974 65 S CA 0.417 58.567 58.200 -0.084 0.000 0.942 65 S CB -0.072 63.109 63.200 -0.031 0.000 0.766 65 S HN 0.324 nan 8.310 nan 0.000 0.536 66 R N -0.413 120.030 120.500 -0.096 0.000 2.469 66 R HA 0.439 4.782 4.340 0.005 0.000 0.250 66 R C -0.189 176.038 176.300 -0.123 0.000 0.909 66 R CA -0.033 56.022 56.100 -0.074 0.000 1.050 66 R CB 0.364 30.660 30.300 -0.006 0.000 1.256 66 R HN 0.367 nan 8.270 nan 0.000 0.550 67 L N 0.410 121.507 121.223 -0.210 0.000 2.334 67 L HA 0.485 4.828 4.340 0.005 0.000 0.272 67 L C -0.108 176.545 176.870 -0.362 0.000 1.020 67 L CA -0.771 53.919 54.840 -0.250 0.000 0.812 67 L CB 1.963 43.899 42.059 -0.205 0.000 1.264 67 L HN -0.136 nan 8.230 nan 0.000 0.439 68 S N 2.419 118.023 115.700 -0.160 0.000 2.626 68 S HA 0.606 5.079 4.470 0.005 0.000 0.275 68 S C -1.212 173.451 174.600 0.106 0.000 1.175 68 S CA -0.542 57.641 58.200 -0.028 0.000 0.982 68 S CB 0.796 63.967 63.200 -0.047 0.000 1.093 68 S HN 0.471 nan 8.310 nan 0.000 0.472 69 I N 4.197 124.943 120.570 0.292 0.000 2.474 69 I HA 0.639 4.812 4.170 0.005 0.000 0.294 69 I C 0.123 176.377 176.117 0.228 0.000 1.005 69 I CA -0.485 60.947 61.300 0.221 0.000 1.113 69 I CB 2.216 40.351 38.000 0.226 0.000 1.289 69 I HN 0.794 nan 8.210 nan 0.000 0.436 70 S N 5.147 120.999 115.700 0.253 0.000 2.705 70 S HA 0.843 5.316 4.470 0.005 0.000 0.280 70 S C -1.104 173.680 174.600 0.306 0.000 1.174 70 S CA -0.893 57.463 58.200 0.259 0.000 0.823 70 S CB 2.740 66.085 63.200 0.242 0.000 1.162 70 S HN 0.745 nan 8.310 nan 0.000 0.487 71 K N -0.429 120.132 120.400 0.268 0.000 2.579 71 K HA 0.609 4.932 4.320 0.005 0.000 0.284 71 K C -2.341 174.391 176.600 0.221 0.000 0.990 71 K CA -0.767 55.628 56.287 0.180 0.000 0.880 71 K CB 1.699 34.224 32.500 0.042 0.000 1.488 71 K HN 0.482 nan 8.250 nan 0.000 0.425 72 D N 1.081 121.591 120.400 0.183 0.000 2.454 72 D HA 0.226 4.869 4.640 0.005 0.000 0.247 72 D C -0.349 175.981 176.300 0.051 0.000 1.129 72 D CA -0.399 53.696 54.000 0.157 0.000 0.877 72 D CB 1.045 41.990 40.800 0.242 0.000 1.082 72 D HN 0.589 nan 8.370 nan 0.000 0.537 73 N N 1.134 119.850 118.700 0.028 0.000 2.289 73 N HA -0.157 4.586 4.740 0.005 0.000 0.184 73 N C 1.736 177.231 175.510 -0.025 0.000 1.016 73 N CA 0.992 54.034 53.050 -0.014 0.000 0.872 73 N CB 0.203 38.688 38.487 -0.004 0.000 0.973 73 N HN 0.487 nan 8.380 nan 0.000 0.433 74 S N 0.455 116.156 115.700 0.001 0.000 2.414 74 S HA 0.058 4.531 4.470 0.005 0.000 0.227 74 S C 1.553 176.147 174.600 -0.009 0.000 1.022 74 S CA 0.501 58.698 58.200 -0.005 0.000 0.958 74 S CB -0.007 63.197 63.200 0.008 0.000 0.797 74 S HN 0.187 nan 8.310 nan 0.000 0.493 75 K N 1.076 121.482 120.400 0.011 0.000 2.426 75 K HA 0.278 4.602 4.320 0.005 0.000 0.193 75 K C 0.000 176.578 176.600 -0.037 0.000 1.028 75 K CA 0.406 56.701 56.287 0.013 0.000 1.047 75 K CB 0.029 32.575 32.500 0.078 0.000 0.821 75 K HN 0.281 nan 8.250 nan 0.000 0.513 76 S N 1.662 117.315 115.700 -0.078 0.000 3.682 76 S HA -0.163 4.310 4.470 0.005 0.000 0.354 76 S C -0.630 173.860 174.600 -0.184 0.000 1.034 76 S CA 0.784 58.888 58.200 -0.160 0.000 1.084 76 S CB -1.083 62.003 63.200 -0.189 0.000 0.903 76 S HN 0.439 nan 8.310 nan 0.000 0.470 77 Q N -0.376 119.311 119.800 -0.188 0.000 2.375 77 Q HA 0.697 5.041 4.340 0.005 0.000 0.271 77 Q C -0.647 175.003 176.000 -0.583 0.000 1.074 77 Q CA -0.865 54.722 55.803 -0.359 0.000 0.808 77 Q CB 2.374 30.919 28.738 -0.322 0.000 1.327 77 Q HN 0.200 nan 8.270 nan 0.000 0.441 78 V N 2.343 121.887 119.914 -0.617 0.000 2.628 78 V HA 0.580 4.703 4.120 0.005 0.000 0.306 78 V C -1.036 174.717 176.094 -0.568 0.000 1.045 78 V CA -0.618 61.427 62.300 -0.425 0.000 0.905 78 V CB 1.103 32.851 31.823 -0.125 0.000 0.997 78 V HN 0.558 nan 8.190 nan 0.000 0.436 79 F N 4.055 124.162 119.950 0.261 0.000 2.546 79 F HA 0.756 5.286 4.527 0.005 0.000 0.320 79 F C -0.385 175.393 175.800 -0.036 0.000 1.076 79 F CA -0.936 57.148 58.000 0.140 0.000 0.928 79 F CB 1.815 40.835 39.000 0.033 0.000 1.189 79 F HN 0.307 nan 8.300 nan 0.000 0.465 80 L N 3.080 124.146 121.223 -0.261 0.000 2.362 80 L HA 0.654 4.997 4.340 0.005 0.000 0.275 80 L C -1.295 175.383 176.870 -0.319 0.000 0.998 80 L CA -0.520 53.961 54.840 -0.597 0.000 0.820 80 L CB 1.441 42.640 42.059 -1.434 0.000 1.270 80 L HN 0.599 nan 8.230 nan 0.000 0.415 81 K N 5.750 126.024 120.400 -0.209 0.000 2.375 81 K HA 0.765 5.088 4.320 0.005 0.000 0.249 81 K C -1.304 175.196 176.600 -0.167 0.000 0.942 81 K CA -0.672 55.519 56.287 -0.159 0.000 0.806 81 K CB 2.564 35.006 32.500 -0.097 0.000 1.227 81 K HN 0.703 nan 8.250 nan 0.000 0.430 82 M N 2.421 121.928 119.600 -0.156 0.000 2.322 82 M HA 0.294 4.777 4.480 0.005 0.000 0.285 82 M C -1.966 174.270 176.300 -0.106 0.000 1.119 82 M CA -0.407 54.816 55.300 -0.129 0.000 0.953 82 M CB 1.887 34.401 32.600 -0.143 0.000 1.701 82 M HN 0.806 nan 8.290 nan 0.000 0.479 83 N N 0.593 119.241 118.700 -0.087 0.000 2.890 83 N HA 0.656 5.400 4.740 0.005 0.000 0.317 83 N C -0.784 174.670 175.510 -0.093 0.000 1.355 83 N CA -0.746 52.251 53.050 -0.088 0.000 0.803 83 N CB 1.095 39.535 38.487 -0.079 0.000 1.465 83 N HN 0.631 nan 8.380 nan 0.000 0.591 84 S N -1.124 114.500 115.700 -0.126 0.000 3.581 84 S HA -0.154 4.320 4.470 0.005 0.000 0.354 84 S C -0.103 174.231 174.600 -0.444 0.000 1.059 84 S CA 0.093 58.163 58.200 -0.216 0.000 1.060 84 S CB -1.905 61.224 63.200 -0.118 0.000 0.908 84 S HN 0.426 nan 8.310 nan 0.000 0.475 85 L N 2.061 123.110 121.223 -0.290 0.000 2.529 85 L HA 0.134 4.477 4.340 0.005 0.000 0.287 85 L C 1.215 177.845 176.870 -0.400 0.000 1.241 85 L CA 0.627 55.330 54.840 -0.229 0.000 0.857 85 L CB 0.139 42.134 42.059 -0.107 0.000 1.113 85 L HN 0.475 nan 8.230 nan 0.000 0.504 86 H N -0.123 118.953 119.070 0.011 0.000 2.949 86 H HA 0.188 4.747 4.556 0.005 0.000 0.356 86 H C 0.488 175.830 175.328 0.024 0.000 1.212 86 H CA -0.355 55.702 56.048 0.015 0.000 1.136 86 H CB 1.447 31.220 29.762 0.019 0.000 1.869 86 H HN 0.627 nan 8.280 nan 0.000 0.556 87 T N -2.043 112.605 114.554 0.156 0.000 2.962 87 T HA -0.122 4.232 4.350 0.005 0.000 0.270 87 T C 0.893 175.653 174.700 0.100 0.000 1.088 87 T CA 1.050 63.209 62.100 0.098 0.000 1.127 87 T CB -0.099 68.811 68.868 0.069 0.000 0.883 87 T HN 0.416 nan 8.240 nan 0.000 0.493 88 D N 1.721 122.190 120.400 0.115 0.000 2.348 88 D HA -0.034 4.609 4.640 0.005 0.000 0.216 88 D C 1.151 177.507 176.300 0.093 0.000 0.970 88 D CA 0.599 54.642 54.000 0.071 0.000 0.889 88 D CB -0.195 40.612 40.800 0.011 0.000 0.912 88 D HN 0.399 nan 8.370 nan 0.000 0.524 89 D N 0.052 120.542 120.400 0.150 0.000 2.349 89 D HA -0.026 4.617 4.640 0.005 0.000 0.224 89 D C 0.182 176.614 176.300 0.220 0.000 1.029 89 D CA 0.354 54.471 54.000 0.196 0.000 0.879 89 D CB -0.018 40.913 40.800 0.218 0.000 0.906 89 D HN -0.006 nan 8.370 nan 0.000 0.528 90 T N 1.328 115.970 114.554 0.147 0.000 2.799 90 T HA 0.483 4.837 4.350 0.005 0.000 0.296 90 T C 0.235 175.003 174.700 0.113 0.000 0.947 90 T CA 0.001 62.182 62.100 0.134 0.000 1.141 90 T CB 0.889 69.807 68.868 0.084 0.000 0.891 90 T HN 0.162 nan 8.240 nan 0.000 0.533 91 A N 3.734 126.639 122.820 0.142 0.000 2.410 91 A HA 0.692 5.015 4.320 0.005 0.000 0.300 91 A C -1.109 176.499 177.584 0.040 0.000 1.077 91 A CA -1.010 51.039 52.037 0.020 0.000 0.610 91 A CB 0.988 19.894 19.000 -0.156 0.000 1.371 91 A HN 0.674 nan 8.150 nan 0.000 0.510 92 R N 0.080 120.542 120.500 -0.063 0.000 2.294 92 R HA 0.624 4.968 4.340 0.005 0.000 0.319 92 R C -1.851 174.331 176.300 -0.197 0.000 0.984 92 R CA -0.222 55.833 56.100 -0.075 0.000 0.861 92 R CB 0.551 30.772 30.300 -0.131 0.000 1.104 92 R HN 0.616 nan 8.270 nan 0.000 0.451 93 Y N 3.646 123.913 120.300 -0.056 0.000 2.330 93 Y HA 0.335 4.888 4.550 0.005 0.000 0.336 93 Y C -0.796 175.152 175.900 0.080 0.000 1.036 93 Y CA -0.213 57.952 58.100 0.109 0.000 1.125 93 Y CB 1.294 39.838 38.460 0.139 0.000 1.194 93 Y HN 0.471 nan 8.280 nan 0.000 0.469 94 Y N 1.584 122.113 120.300 0.382 0.000 2.485 94 Y HA 0.581 5.134 4.550 0.005 0.000 0.345 94 Y C -0.137 175.811 175.900 0.080 0.000 0.998 94 Y CA -1.405 56.866 58.100 0.285 0.000 1.059 94 Y CB 1.540 40.234 38.460 0.390 0.000 1.234 94 Y HN 0.699 nan 8.280 nan 0.000 0.461 95 c N 0.700 119.249 118.600 -0.086 0.000 2.456 95 c HA 1.029 5.602 4.570 0.005 0.000 0.325 95 c C -0.284 173.539 174.090 -0.445 0.000 1.217 95 c CA -0.799 55.102 56.329 -0.713 0.000 1.687 95 c CB 0.372 42.107 42.510 -1.293 0.000 2.270 95 c HN 1.046 nan 8.230 nan 0.000 0.499 96 A N 2.915 125.361 122.820 -0.624 0.000 2.486 96 A HA 0.800 5.123 4.320 0.005 0.000 0.300 96 A C -0.564 176.705 177.584 -0.524 0.000 1.048 96 A CA -0.625 50.999 52.037 -0.688 0.000 0.696 96 A CB 1.053 19.176 19.000 -1.461 0.000 1.278 96 A HN 1.062 nan 8.150 nan 0.000 0.405 97 R N 1.274 121.542 120.500 -0.388 0.000 2.389 97 R HA 0.273 4.616 4.340 0.005 0.000 0.295 97 R C -0.314 175.768 176.300 -0.363 0.000 1.075 97 R CA 0.060 55.937 56.100 -0.371 0.000 1.005 97 R CB 0.511 30.512 30.300 -0.499 0.000 0.987 97 R HN 0.800 nan 8.270 nan 0.000 0.452 98 E N 3.901 123.894 120.200 -0.345 0.000 2.134 98 E HA 0.142 4.495 4.350 0.005 0.000 0.278 98 E C -1.070 175.367 176.600 -0.271 0.000 0.959 98 E CA -0.735 55.475 56.400 -0.317 0.000 0.783 98 E CB 0.906 30.376 29.700 -0.383 0.000 1.095 98 E HN 0.448 nan 8.360 nan 0.000 0.399 99 R N 4.149 124.524 120.500 -0.208 0.000 2.358 99 R HA 0.148 4.491 4.340 0.005 0.000 0.309 99 R C -1.090 175.143 176.300 -0.112 0.000 1.026 99 R CA -0.299 55.711 56.100 -0.150 0.000 0.909 99 R CB 0.400 30.635 30.300 -0.108 0.000 1.153 99 R HN 0.633 nan 8.270 nan 0.000 0.515 100 D N 4.312 124.627 120.400 -0.142 0.000 2.705 100 D HA -0.264 4.380 4.640 0.005 0.000 0.240 100 D C -1.208 175.136 176.300 0.074 0.000 1.137 100 D CA 1.705 55.678 54.000 -0.043 0.000 0.677 100 D CB -0.814 40.040 40.800 0.089 0.000 1.049 100 D HN 0.808 nan 8.370 nan 0.000 0.427 101 Y N -2.518 117.789 120.300 0.012 0.000 3.892 101 Y HA -0.341 4.212 4.550 0.005 0.000 0.231 101 Y C 0.826 176.707 175.900 -0.032 0.000 1.266 101 Y CA 1.134 59.231 58.100 -0.004 0.000 1.856 101 Y CB -1.746 36.727 38.460 0.022 0.000 1.578 101 Y HN 0.562 nan 8.280 nan 0.000 0.669 102 R N -0.692 119.795 120.500 -0.021 0.000 2.579 102 R HA 0.547 4.891 4.340 0.005 0.000 0.260 102 R C -1.332 174.912 176.300 -0.093 0.000 1.103 102 R CA -1.048 55.037 56.100 -0.024 0.000 0.942 102 R CB 0.410 30.710 30.300 -0.001 0.000 1.251 102 R HN 0.252 nan 8.270 nan 0.000 0.450 103 L N 3.832 125.004 121.223 -0.085 0.000 2.356 103 L HA 0.182 4.525 4.340 0.005 0.000 0.282 103 L C 0.710 177.543 176.870 -0.062 0.000 1.132 103 L CA -0.384 54.339 54.840 -0.197 0.000 0.923 103 L CB 0.555 42.407 42.059 -0.345 0.000 1.278 103 L HN 0.727 nan 8.230 nan 0.000 0.436 104 D N 0.858 121.182 120.400 -0.127 0.000 2.305 104 D HA -0.102 4.541 4.640 0.005 0.000 0.206 104 D C -0.064 176.042 176.300 -0.324 0.000 0.974 104 D CA 0.705 54.596 54.000 -0.182 0.000 0.871 104 D CB 0.117 40.787 40.800 -0.216 0.000 0.947 104 D HN 0.226 nan 8.370 nan 0.000 0.516 105 Y N -1.108 119.171 120.300 -0.034 0.000 2.421 105 Y HA 0.425 4.978 4.550 0.005 0.000 0.339 105 Y C -1.012 174.916 175.900 0.046 0.000 0.996 105 Y CA -1.205 56.925 58.100 0.049 0.000 1.046 105 Y CB 1.448 39.865 38.460 -0.071 0.000 1.226 105 Y HN -0.234 nan 8.280 nan 0.000 0.445 106 W N 1.218 122.568 121.300 0.083 0.000 2.706 106 W HA 0.722 5.385 4.660 0.005 0.000 0.346 106 W C 0.396 176.980 176.519 0.109 0.000 1.071 106 W CA -1.183 56.196 57.345 0.056 0.000 1.206 106 W CB 1.406 30.867 29.460 0.002 0.000 1.413 106 W HN 0.685 nan 8.180 nan 0.000 0.542 107 G N 0.271 109.291 108.800 0.366 0.000 2.616 107 G HA2 0.135 4.098 3.960 0.005 0.000 0.268 107 G HA3 0.135 4.098 3.960 0.005 0.000 0.268 107 G C 0.232 175.339 174.900 0.345 0.000 1.213 107 G CA -0.397 44.857 45.100 0.256 0.000 0.926 107 G HN 0.602 nan 8.290 nan 0.000 0.523 108 Q N -0.647 119.275 119.800 0.203 0.000 2.378 108 Q HA 0.211 4.554 4.340 0.005 0.000 0.205 108 Q C 1.217 177.237 176.000 0.033 0.000 0.954 108 Q CA 0.758 56.655 55.803 0.156 0.000 0.901 108 Q CB 0.074 28.865 28.738 0.088 0.000 0.981 108 Q HN 1.018 nan 8.270 nan 0.000 0.483 109 G N 0.443 109.210 108.800 -0.054 0.000 2.692 109 G HA2 -0.160 3.803 3.960 0.005 0.000 0.686 109 G HA3 -0.160 3.803 3.960 0.005 0.000 0.686 109 G C -0.609 174.216 174.900 -0.124 0.000 1.243 109 G CA -0.452 44.434 45.100 -0.355 0.000 0.782 109 G HN 0.089 nan 8.290 nan 0.000 0.625 110 T N 0.830 115.356 114.554 -0.047 0.000 2.876 110 T HA 0.730 5.083 4.350 0.005 0.000 0.289 110 T C 0.090 174.823 174.700 0.055 0.000 1.014 110 T CA -0.340 61.779 62.100 0.030 0.000 0.986 110 T CB 1.994 70.912 68.868 0.082 0.000 1.021 110 T HN 0.811 nan 8.240 nan 0.000 0.458 111 T N 2.983 117.564 114.554 0.045 0.000 2.845 111 T HA 0.603 4.957 4.350 0.005 0.000 0.288 111 T C -0.561 174.197 174.700 0.098 0.000 0.980 111 T CA -0.542 61.600 62.100 0.071 0.000 1.071 111 T CB 0.778 69.667 68.868 0.035 0.000 0.941 111 T HN 0.407 nan 8.240 nan 0.000 0.487 112 L N 2.731 124.048 121.223 0.156 0.000 2.381 112 L HA 0.701 5.044 4.340 0.005 0.000 0.268 112 L C -0.556 176.375 176.870 0.101 0.000 0.997 112 L CA -0.077 54.828 54.840 0.109 0.000 0.818 112 L CB 2.429 44.543 42.059 0.091 0.000 1.310 112 L HN 0.609 nan 8.230 nan 0.000 0.416 113 T N 3.346 117.933 114.554 0.055 0.000 2.848 113 T HA 0.545 4.898 4.350 0.005 0.000 0.285 113 T C -1.126 173.594 174.700 0.034 0.000 0.995 113 T CA -0.372 61.758 62.100 0.050 0.000 0.970 113 T CB 1.663 70.552 68.868 0.035 0.000 0.976 113 T HN 0.305 nan 8.240 nan 0.000 0.441 114 V N 4.260 124.198 119.914 0.041 0.000 2.333 114 V HA 0.318 4.441 4.120 0.005 0.000 0.274 114 V C 1.001 177.108 176.094 0.021 0.000 1.028 114 V CA -0.513 61.803 62.300 0.026 0.000 0.851 114 V CB 0.673 32.520 31.823 0.041 0.000 1.000 114 V HN 1.111 nan 8.190 nan 0.000 0.456 115 S N 4.164 119.869 115.700 0.008 0.000 2.229 115 S HA 0.351 4.824 4.470 0.005 0.000 0.221 115 S C 0.555 175.158 174.600 0.004 0.000 1.316 115 S CA -0.156 58.048 58.200 0.006 0.000 1.002 115 S CB 0.225 63.425 63.200 -0.001 0.000 0.854 115 S HN 0.605 nan 8.310 nan 0.000 0.451 116 S N 0.000 115.700 115.700 -0.000 0.000 2.498 116 S HA 0.000 4.473 4.470 0.005 0.000 0.327 116 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 116 S CB 0.000 63.201 63.200 0.002 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517