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 1kiq_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE FRLDYWGQGT 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 0.000 175.926 176.000 -0.123 0.000 1.003 1 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 1 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 2 V N 2.429 122.180 119.914 -0.272 0.000 2.572 2 V HA 0.340 4.464 4.120 0.006 0.000 0.291 2 V C -0.012 175.951 176.094 -0.217 0.000 1.039 2 V CA 0.245 62.326 62.300 -0.364 0.000 1.055 2 V CB 0.720 31.938 31.823 -1.008 0.000 0.969 2 V HN 0.628 nan 8.190 nan 0.000 0.482 3 Q N 4.539 124.304 119.800 -0.059 0.000 2.340 3 Q HA 0.641 4.984 4.340 0.006 0.000 0.276 3 Q C -1.748 174.275 176.000 0.038 0.000 1.048 3 Q CA -0.735 55.066 55.803 -0.003 0.000 0.832 3 Q CB 2.891 31.625 28.738 -0.006 0.000 1.373 3 Q HN 0.516 nan 8.270 nan 0.000 0.409 4 L N 1.484 122.734 121.223 0.045 0.000 2.408 4 L HA 0.506 4.850 4.340 0.006 0.000 0.268 4 L C -0.595 176.290 176.870 0.025 0.000 0.986 4 L CA -0.312 54.541 54.840 0.023 0.000 0.820 4 L CB 2.209 44.267 42.059 -0.001 0.000 1.303 4 L HN 0.474 nan 8.230 nan 0.000 0.411 5 Q N 1.683 121.485 119.800 0.003 0.000 2.289 5 Q HA 0.578 4.921 4.340 0.006 0.000 0.270 5 Q C -1.337 174.680 176.000 0.027 0.000 1.038 5 Q CA -0.941 54.877 55.803 0.025 0.000 0.812 5 Q CB 3.014 31.765 28.738 0.022 0.000 1.300 5 Q HN 0.448 nan 8.270 nan 0.000 0.427 6 E N 0.792 121.028 120.200 0.059 0.000 2.248 6 E HA 0.580 4.933 4.350 0.006 0.000 0.272 6 E C -0.977 175.675 176.600 0.086 0.000 1.008 6 E CA -0.356 56.108 56.400 0.106 0.000 0.856 6 E CB 1.598 31.393 29.700 0.158 0.000 1.120 6 E HN 0.375 nan 8.360 nan 0.000 0.397 7 S N 0.223 115.980 115.700 0.095 0.000 2.541 7 S HA 0.887 5.361 4.470 0.006 0.000 0.280 7 S C -0.514 174.117 174.600 0.052 0.000 1.112 7 S CA -0.792 57.445 58.200 0.061 0.000 0.925 7 S CB 1.955 65.187 63.200 0.054 0.000 1.067 7 S HN 0.637 nan 8.310 nan 0.000 0.479 8 G N 1.221 110.035 108.800 0.023 0.000 2.645 8 G HA2 0.657 4.620 3.960 0.006 0.000 0.292 8 G HA3 0.657 4.620 3.960 0.006 0.000 0.292 8 G C -2.349 172.541 174.900 -0.017 0.000 1.415 8 G CA -0.982 44.110 45.100 -0.013 0.000 0.785 8 G HN 0.491 nan 8.290 nan 0.000 0.483 9 P HA 0.112 nan 4.420 nan 0.000 0.225 9 P C 1.487 178.776 177.300 -0.018 0.000 1.156 9 P CA 1.752 64.835 63.100 -0.028 0.000 0.787 9 P CB 0.469 32.143 31.700 -0.043 0.000 0.802 10 G N 0.469 109.259 108.800 -0.017 0.000 4.365 10 G HA2 -0.262 3.702 3.960 0.006 0.000 0.214 10 G HA3 -0.262 3.702 3.960 0.006 0.000 0.214 10 G C -0.368 174.532 174.900 -0.001 0.000 1.450 10 G CA 0.164 45.262 45.100 -0.003 0.000 0.937 10 G HN 0.584 nan 8.290 nan 0.000 0.625 11 L N 1.128 122.348 121.223 -0.006 0.000 2.386 11 L HA 0.829 5.172 4.340 0.006 0.000 0.271 11 L C -0.097 176.767 176.870 -0.011 0.000 0.993 11 L CA -0.549 54.289 54.840 -0.002 0.000 0.819 11 L CB 2.279 44.339 42.059 0.002 0.000 1.294 11 L HN 1.391 nan 8.230 nan 0.000 0.414 12 V N 1.780 121.688 119.914 -0.010 0.000 2.971 12 V HA 1.014 5.138 4.120 0.006 0.000 0.309 12 V C -0.323 175.768 176.094 -0.005 0.000 1.130 12 V CA -0.321 61.970 62.300 -0.016 0.000 0.964 12 V CB 1.070 32.872 31.823 -0.034 0.000 1.029 12 V HN 1.098 nan 8.190 nan 0.000 0.427 13 A N 3.460 126.276 122.820 -0.007 0.000 2.269 13 A HA 0.916 5.239 4.320 0.006 0.000 0.319 13 A C -1.717 175.867 177.584 0.001 0.000 1.110 13 A CA -1.837 50.199 52.037 -0.001 0.000 0.847 13 A CB 0.932 19.929 19.000 -0.004 0.000 1.161 13 A HN 0.742 nan 8.150 nan 0.000 0.497 14 P HA -0.098 nan 4.420 nan 0.000 0.218 14 P C 1.145 178.447 177.300 0.003 0.000 1.148 14 P CA 1.720 64.827 63.100 0.012 0.000 0.822 14 P CB 0.160 31.862 31.700 0.003 0.000 0.784 15 S N -1.387 114.310 115.700 -0.005 0.000 2.603 15 S HA -0.010 4.463 4.470 0.006 0.000 0.229 15 S C 0.764 175.356 174.600 -0.014 0.000 0.972 15 S CA 0.532 58.727 58.200 -0.009 0.000 0.935 15 S CB -0.598 62.596 63.200 -0.010 0.000 0.769 15 S HN 0.345 nan 8.310 nan 0.000 0.536 16 Q N 0.481 120.272 119.800 -0.016 0.000 2.297 16 Q HA 0.564 4.908 4.340 0.006 0.000 0.268 16 Q C -0.595 175.387 176.000 -0.031 0.000 1.045 16 Q CA -0.455 55.333 55.803 -0.024 0.000 0.861 16 Q CB 1.526 30.248 28.738 -0.026 0.000 1.344 16 Q HN 0.013 nan 8.270 nan 0.000 0.452 17 S N 0.540 116.215 115.700 -0.042 0.000 2.722 17 S HA 0.641 5.114 4.470 0.006 0.000 0.292 17 S C -1.253 173.302 174.600 -0.076 0.000 1.135 17 S CA -0.647 57.519 58.200 -0.056 0.000 1.003 17 S CB 0.820 63.986 63.200 -0.057 0.000 1.067 17 S HN 0.424 nan 8.310 nan 0.000 0.546 18 L N 2.288 123.449 121.223 -0.104 0.000 2.381 18 L HA 0.714 5.057 4.340 0.006 0.000 0.274 18 L C -0.938 175.834 176.870 -0.163 0.000 0.988 18 L CA -0.060 54.696 54.840 -0.141 0.000 0.824 18 L CB 1.831 43.775 42.059 -0.191 0.000 1.263 18 L HN 0.620 nan 8.230 nan 0.000 0.410 19 S N 5.081 120.697 115.700 -0.140 0.000 2.561 19 S HA 0.796 5.270 4.470 0.006 0.000 0.303 19 S C -0.598 173.931 174.600 -0.119 0.000 1.110 19 S CA -0.643 57.483 58.200 -0.123 0.000 1.034 19 S CB 1.114 64.281 63.200 -0.054 0.000 1.010 19 S HN 0.554 nan 8.310 nan 0.000 0.482 20 I N 2.239 122.700 120.570 -0.181 0.000 2.530 20 I HA 0.467 4.641 4.170 0.006 0.000 0.297 20 I C -0.248 175.885 176.117 0.026 0.000 1.011 20 I CA -0.521 60.706 61.300 -0.122 0.000 1.107 20 I CB 2.554 40.392 38.000 -0.269 0.000 1.285 20 I HN 0.602 nan 8.210 nan 0.000 0.436 21 T N 3.602 118.244 114.554 0.146 0.000 2.855 21 T HA 0.285 4.638 4.350 0.006 0.000 0.281 21 T C -0.993 173.824 174.700 0.195 0.000 1.007 21 T CA -0.416 61.770 62.100 0.143 0.000 1.009 21 T CB 1.528 70.457 68.868 0.102 0.000 0.983 21 T HN 0.639 nan 8.240 nan 0.000 0.455 22 c N 4.022 122.675 118.600 0.088 0.000 2.321 22 c HA 0.617 5.191 4.570 0.006 0.000 0.323 22 c C 0.178 174.188 174.090 -0.133 0.000 1.191 22 c CA -0.367 55.943 56.329 -0.032 0.000 1.455 22 c CB -1.197 41.171 42.510 -0.237 0.000 2.083 22 c HN 0.932 nan 8.230 nan 0.000 0.442 23 T N 5.654 120.153 114.554 -0.091 0.000 2.799 23 T HA 0.539 4.893 4.350 0.006 0.000 0.286 23 T C 0.139 174.774 174.700 -0.108 0.000 0.973 23 T CA -0.302 61.734 62.100 -0.106 0.000 1.035 23 T CB 1.133 69.964 68.868 -0.061 0.000 0.932 23 T HN 1.029 nan 8.240 nan 0.000 0.469 24 V N 0.593 120.408 119.914 -0.164 0.000 3.046 24 V HA 1.026 5.150 4.120 0.006 0.000 0.316 24 V C -0.449 175.500 176.094 -0.241 0.000 1.104 24 V CA -0.916 61.277 62.300 -0.177 0.000 1.006 24 V CB 2.048 33.699 31.823 -0.286 0.000 1.058 24 V HN 1.042 nan 8.190 nan 0.000 0.440 25 S N 0.138 115.727 115.700 -0.186 0.000 2.570 25 S HA 0.826 5.299 4.470 0.006 0.000 0.270 25 S C 0.449 174.991 174.600 -0.096 0.000 1.149 25 S CA 0.235 58.329 58.200 -0.177 0.000 0.837 25 S CB 1.098 64.240 63.200 -0.097 0.000 1.124 25 S HN 2.824 nan 8.310 nan 0.000 0.465 26 G N 0.198 108.944 108.800 -0.089 0.000 2.175 26 G HA2 -0.042 3.921 3.960 0.006 0.000 0.244 26 G HA3 -0.042 3.921 3.960 0.006 0.000 0.244 26 G C -0.201 174.743 174.900 0.073 0.000 0.982 26 G CA 0.543 45.633 45.100 -0.016 0.000 0.641 26 G HN 2.072 nan 8.290 nan 0.000 0.527 27 F N -0.797 119.060 119.950 -0.155 0.000 2.713 27 F HA 0.834 5.365 4.527 0.006 0.000 0.311 27 F C -0.441 175.341 175.800 -0.029 0.000 1.141 27 F CA -1.218 56.710 58.000 -0.121 0.000 0.939 27 F CB 1.072 39.851 39.000 -0.367 0.000 1.325 27 F HN 0.381 nan 8.300 nan 0.000 0.453 28 S N 1.479 117.234 115.700 0.092 0.000 2.525 28 S HA 0.457 4.931 4.470 0.006 0.000 0.278 28 S C 0.674 175.334 174.600 0.099 0.000 1.234 28 S CA -0.754 57.445 58.200 -0.001 0.000 1.058 28 S CB 0.706 63.956 63.200 0.084 0.000 0.983 28 S HN 0.801 nan 8.310 nan 0.000 0.495 29 L N 3.862 125.049 121.223 -0.060 0.000 2.456 29 L HA -0.029 4.315 4.340 0.006 0.000 0.224 29 L C 2.535 179.473 176.870 0.113 0.000 1.148 29 L CA 1.269 56.137 54.840 0.047 0.000 0.825 29 L CB -0.813 41.224 42.059 -0.038 0.000 0.937 29 L HN 0.878 nan 8.230 nan 0.000 0.450 30 T N -4.719 109.887 114.554 0.088 0.000 3.043 30 T HA -0.007 4.347 4.350 0.006 0.000 0.263 30 T C 1.652 176.378 174.700 0.042 0.000 1.094 30 T CA 0.801 62.939 62.100 0.064 0.000 1.127 30 T CB -0.052 68.839 68.868 0.038 0.000 0.905 30 T HN 0.329 nan 8.240 nan 0.000 0.490 31 G N -0.560 108.268 108.800 0.047 0.000 3.088 31 G HA2 0.436 4.400 3.960 0.006 0.000 0.217 31 G HA3 0.436 4.400 3.960 0.006 0.000 0.217 31 G C -0.480 174.086 174.900 -0.556 0.000 1.159 31 G CA -0.368 44.606 45.100 -0.210 0.000 0.760 31 G HN 0.532 nan 8.290 nan 0.000 0.550 32 Y N -1.390 118.969 120.300 0.099 0.000 2.544 32 Y HA 0.565 5.119 4.550 0.006 0.000 0.342 32 Y C 0.575 176.476 175.900 0.001 0.000 1.062 32 Y CA -1.240 56.877 58.100 0.029 0.000 1.023 32 Y CB 1.202 39.661 38.460 -0.001 0.000 1.308 32 Y HN 0.085 nan 8.280 nan 0.000 0.457 33 G N 0.509 109.319 108.800 0.017 0.000 2.537 33 G HA2 0.540 4.503 3.960 0.006 0.000 0.273 33 G HA3 0.540 4.503 3.960 0.006 0.000 0.273 33 G C -1.435 173.374 174.900 -0.150 0.000 1.189 33 G CA -0.549 44.462 45.100 -0.149 0.000 0.881 33 G HN 0.415 nan 8.290 nan 0.000 0.535 34 V N 1.866 121.659 119.914 -0.201 0.000 2.525 34 V HA 0.307 4.431 4.120 0.006 0.000 0.299 34 V C -0.266 175.613 176.094 -0.358 0.000 1.034 34 V CA -1.008 61.130 62.300 -0.271 0.000 0.863 34 V CB 1.461 33.147 31.823 -0.228 0.000 0.999 34 V HN 0.752 nan 8.190 nan 0.000 0.423 35 N N 2.914 121.357 118.700 -0.429 0.000 2.492 35 N HA 0.484 5.228 4.740 0.006 0.000 0.289 35 N C -1.445 173.749 175.510 -0.528 0.000 1.133 35 N CA -0.514 52.306 53.050 -0.383 0.000 0.961 35 N CB 2.081 40.426 38.487 -0.236 0.000 1.186 35 N HN 0.538 nan 8.380 nan 0.000 0.493 36 W N 0.938 122.034 121.300 -0.339 0.000 2.587 36 W HA 0.526 5.190 4.660 0.006 0.000 0.324 36 W C -0.640 175.753 176.519 -0.209 0.000 1.040 36 W CA -0.507 56.716 57.345 -0.204 0.000 1.222 36 W CB 1.411 30.780 29.460 -0.152 0.000 1.381 36 W HN -0.008 nan 8.180 nan 0.000 0.483 37 V N 4.072 124.120 119.914 0.224 0.000 2.841 37 V HA 0.604 4.728 4.120 0.006 0.000 0.310 37 V C -0.347 175.920 176.094 0.288 0.000 1.090 37 V CA -1.327 61.115 62.300 0.238 0.000 0.930 37 V CB 2.028 34.029 31.823 0.297 0.000 1.014 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 2.726 123.302 120.500 0.128 0.000 2.892 38 R HA 0.846 5.190 4.340 0.006 0.000 0.265 38 R C -1.030 175.289 176.300 0.032 0.000 1.025 38 R CA -0.969 55.078 56.100 -0.089 0.000 0.982 38 R CB 2.262 32.184 30.300 -0.631 0.000 1.185 38 R HN 0.625 nan 8.270 nan 0.000 0.484 39 Q N 1.593 121.386 119.800 -0.011 0.000 2.444 39 Q HA 0.386 4.730 4.340 0.006 0.000 0.251 39 Q C -2.613 173.384 176.000 -0.006 0.000 0.939 39 Q CA -2.128 53.710 55.803 0.059 0.000 0.740 39 Q CB 2.331 31.186 28.738 0.195 0.000 1.308 39 Q HN 0.453 nan 8.270 nan 0.000 0.461 40 P HA 0.168 nan 4.420 nan 0.000 0.272 40 P C -2.572 174.737 177.300 0.015 0.000 1.223 40 P CA -1.169 61.928 63.100 -0.005 0.000 0.784 40 P CB 0.014 31.719 31.700 0.007 0.000 0.923 41 P HA -0.070 nan 4.420 nan 0.000 0.257 41 P C 1.031 178.343 177.300 0.021 0.000 1.162 41 P CA 1.744 64.857 63.100 0.022 0.000 0.762 41 P CB -0.367 31.347 31.700 0.022 0.000 0.753 42 G N 1.451 110.263 108.800 0.020 0.000 2.212 42 G HA2 -0.315 3.648 3.960 0.006 0.000 0.267 42 G HA3 -0.315 3.648 3.960 0.006 0.000 0.267 42 G C 0.364 175.274 174.900 0.017 0.000 1.002 42 G CA 0.766 45.876 45.100 0.017 0.000 0.729 42 G HN 0.505 nan 8.290 nan 0.000 0.517 43 K N -0.644 119.768 120.400 0.021 0.000 2.354 43 K HA 0.742 5.065 4.320 0.006 0.000 0.238 43 K C 1.166 177.780 176.600 0.024 0.000 1.068 43 K CA 0.244 56.543 56.287 0.021 0.000 0.925 43 K CB 0.720 33.234 32.500 0.024 0.000 1.286 43 K HN 0.322 nan 8.250 nan 0.000 0.500 44 G N -0.117 108.699 108.800 0.026 0.000 2.557 44 G HA2 0.413 4.377 3.960 0.006 0.000 0.292 44 G HA3 0.413 4.377 3.960 0.006 0.000 0.292 44 G C -0.762 174.166 174.900 0.048 0.000 1.237 44 G CA -0.732 44.384 45.100 0.027 0.000 0.978 44 G HN 0.371 nan 8.290 nan 0.000 0.498 45 L N -0.008 121.248 121.223 0.055 0.000 2.380 45 L HA 0.359 4.703 4.340 0.006 0.000 0.273 45 L C 0.427 177.375 176.870 0.129 0.000 1.138 45 L CA -0.068 54.833 54.840 0.102 0.000 0.832 45 L CB 1.091 43.213 42.059 0.106 0.000 1.124 45 L HN 0.547 nan 8.230 nan 0.000 0.454 46 E N 2.317 122.608 120.200 0.153 0.000 2.199 46 E HA 0.158 4.512 4.350 0.006 0.000 0.265 46 E C -1.617 175.139 176.600 0.259 0.000 0.882 46 E CA -0.804 55.700 56.400 0.174 0.000 0.759 46 E CB 1.313 31.079 29.700 0.110 0.000 1.148 46 E HN 0.480 nan 8.360 nan 0.000 0.412 47 W N 6.624 127.976 121.300 0.087 0.000 2.311 47 W HA 0.227 4.890 4.660 0.005 0.000 0.310 47 W C -0.241 176.346 176.519 0.113 0.000 1.274 47 W CA -0.237 57.164 57.345 0.094 0.000 1.215 47 W CB 0.602 30.104 29.460 0.069 0.000 1.227 47 W HN 0.671 nan 8.180 nan 0.000 0.523 48 L N 5.290 126.352 121.223 -0.268 0.000 2.221 48 L HA 0.476 4.820 4.340 0.006 0.000 0.202 48 L C 1.325 177.817 176.870 -0.630 0.000 1.074 48 L CA 0.732 55.420 54.840 -0.254 0.000 0.795 48 L CB -0.675 41.353 42.059 -0.052 0.000 0.960 48 L HN 0.650 nan 8.230 nan 0.000 0.458 49 G N -0.212 107.762 108.800 -1.376 0.000 2.324 49 G HA2 0.406 4.369 3.960 0.006 0.000 0.293 49 G HA3 0.406 4.369 3.960 0.006 0.000 0.293 49 G C -1.510 172.828 174.900 -0.936 0.000 1.297 49 G CA -0.299 43.955 45.100 -1.410 0.000 0.853 49 G HN -0.011 nan 8.290 nan 0.000 0.535 50 M N -1.268 118.020 119.600 -0.520 0.000 2.721 50 M HA 0.876 5.359 4.480 0.006 0.000 0.271 50 M C -1.787 174.367 176.300 -0.243 0.000 1.259 50 M CA -1.100 54.025 55.300 -0.293 0.000 0.835 50 M CB 2.619 35.075 32.600 -0.241 0.000 1.689 50 M HN 0.804 nan 8.290 nan 0.000 0.470 51 I N 1.711 122.162 120.570 -0.198 0.000 2.468 51 I HA 0.517 4.691 4.170 0.006 0.000 0.285 51 I C -1.520 174.535 176.117 -0.102 0.000 1.039 51 I CA -0.260 61.001 61.300 -0.064 0.000 1.074 51 I CB 1.296 39.320 38.000 0.041 0.000 1.228 51 I HN 0.840 nan 8.210 nan 0.000 0.436 52 W N 4.927 126.231 121.300 0.007 0.000 2.034 52 W HA 0.328 4.992 4.660 0.005 0.000 0.357 52 W C 1.736 178.261 176.519 0.009 0.000 1.326 52 W CA 0.556 57.901 57.345 -0.000 0.000 1.318 52 W CB 0.248 29.707 29.460 -0.002 0.000 1.193 52 W HN 0.639 nan 8.180 nan 0.000 0.620 53 G N 0.445 109.397 108.800 0.254 0.000 2.450 53 G HA2 -0.333 3.631 3.960 0.006 0.000 0.220 53 G HA3 -0.333 3.631 3.960 0.006 0.000 0.220 53 G C 0.977 175.956 174.900 0.132 0.000 1.130 53 G CA 1.408 46.597 45.100 0.148 0.000 0.760 53 G HN 0.628 nan 8.290 nan 0.000 0.557 54 D N -0.918 119.576 120.400 0.156 0.000 2.349 54 D HA 0.242 4.885 4.640 0.006 0.000 0.224 54 D C 1.738 178.105 176.300 0.111 0.000 1.029 54 D CA 0.872 54.933 54.000 0.102 0.000 0.879 54 D CB -0.409 40.426 40.800 0.057 0.000 0.906 54 D HN 0.525 nan 8.370 nan 0.000 0.528 55 G N -0.384 108.509 108.800 0.155 0.000 2.213 55 G HA2 -0.279 3.685 3.960 0.006 0.000 0.236 55 G HA3 -0.279 3.685 3.960 0.006 0.000 0.236 55 G C 0.172 175.169 174.900 0.162 0.000 0.991 55 G CA -0.139 45.045 45.100 0.140 0.000 0.629 55 G HN 0.395 nan 8.290 nan 0.000 0.517 56 N N 1.809 120.625 118.700 0.192 0.000 2.479 56 N HA 0.448 5.192 4.740 0.006 0.000 0.257 56 N C 0.581 176.282 175.510 0.319 0.000 1.232 56 N CA 1.319 54.489 53.050 0.200 0.000 0.920 56 N CB 1.035 39.578 38.487 0.092 0.000 1.105 56 N HN 0.676 nan 8.380 nan 0.000 0.444 57 T N -1.641 113.040 114.554 0.212 0.000 2.924 57 T HA 0.552 4.906 4.350 0.006 0.000 0.291 57 T C -0.901 173.811 174.700 0.019 0.000 1.045 57 T CA -0.964 61.171 62.100 0.058 0.000 1.015 57 T CB 2.261 71.076 68.868 -0.088 0.000 1.103 57 T HN 0.201 nan 8.240 nan 0.000 0.496 58 D N 0.412 120.699 120.400 -0.188 0.000 2.934 58 D HA 0.435 5.079 4.640 0.006 0.000 0.230 58 D C -1.340 174.794 176.300 -0.276 0.000 1.204 58 D CA -0.208 53.802 54.000 0.016 0.000 0.873 58 D CB 2.242 43.271 40.800 0.382 0.000 1.645 58 D HN 0.584 nan 8.370 nan 0.000 0.502 59 Y N -0.074 120.369 120.300 0.238 0.000 2.602 59 Y HA 0.244 4.798 4.550 0.006 0.000 0.342 59 Y C 0.826 176.923 175.900 0.328 0.000 1.029 59 Y CA -1.146 57.028 58.100 0.123 0.000 1.080 59 Y CB 1.033 39.527 38.460 0.057 0.000 1.284 59 Y HN 0.181 nan 8.280 nan 0.000 0.485 60 N N 0.694 119.648 118.700 0.423 0.000 2.452 60 N HA -0.037 4.706 4.740 0.006 0.000 0.266 60 N C 0.509 176.196 175.510 0.295 0.000 1.209 60 N CA 0.639 53.952 53.050 0.438 0.000 0.929 60 N CB 1.196 39.860 38.487 0.294 0.000 1.063 60 N HN 0.767 nan 8.380 nan 0.000 0.472 61 S N 3.675 119.530 115.700 0.257 0.000 2.372 61 S HA -0.216 4.257 4.470 0.006 0.000 0.227 61 S C 1.786 176.457 174.600 0.120 0.000 1.044 61 S CA 1.778 60.081 58.200 0.172 0.000 1.050 61 S CB -0.318 62.965 63.200 0.139 0.000 0.901 61 S HN 0.813 nan 8.310 nan 0.000 0.447 62 A N 0.027 122.915 122.820 0.112 0.000 2.066 62 A HA 0.124 4.448 4.320 0.006 0.000 0.218 62 A C 1.652 179.267 177.584 0.052 0.000 1.157 62 A CA 1.009 53.092 52.037 0.076 0.000 0.670 62 A CB -0.193 18.852 19.000 0.074 0.000 0.804 62 A HN 0.393 nan 8.150 nan 0.000 0.453 63 L N -1.512 119.746 121.223 0.060 0.000 2.731 63 L HA 0.208 4.551 4.340 0.006 0.000 0.240 63 L C 1.789 178.639 176.870 -0.034 0.000 1.120 63 L CA 0.576 55.422 54.840 0.010 0.000 0.913 63 L CB -0.026 42.044 42.059 0.018 0.000 1.213 63 L HN 0.216 nan 8.230 nan 0.000 0.515 64 K N 1.572 121.966 120.400 -0.009 0.000 2.071 64 K HA -0.258 4.066 4.320 0.006 0.000 0.217 64 K C 2.059 178.510 176.600 -0.249 0.000 1.054 64 K CA 2.440 58.644 56.287 -0.139 0.000 0.937 64 K CB -0.775 31.721 32.500 -0.006 0.000 0.719 64 K HN 0.397 nan 8.250 nan 0.000 0.454 65 S N -0.594 115.030 115.700 -0.127 0.000 2.595 65 S HA -0.010 4.464 4.470 0.006 0.000 0.235 65 S C 1.494 176.024 174.600 -0.117 0.000 0.974 65 S CA 0.541 58.672 58.200 -0.115 0.000 0.942 65 S CB -0.169 63.000 63.200 -0.052 0.000 0.766 65 S HN 0.384 nan 8.310 nan 0.000 0.536 66 R N -0.345 120.075 120.500 -0.133 0.000 2.476 66 R HA 0.452 4.795 4.340 0.006 0.000 0.276 66 R C -0.371 175.842 176.300 -0.145 0.000 0.941 66 R CA -0.045 55.988 56.100 -0.112 0.000 1.088 66 R CB 0.440 30.682 30.300 -0.096 0.000 1.216 66 R HN 0.363 nan 8.270 nan 0.000 0.533 67 L N 0.496 121.588 121.223 -0.219 0.000 2.342 67 L HA 0.462 4.806 4.340 0.006 0.000 0.271 67 L C -0.359 176.312 176.870 -0.331 0.000 1.008 67 L CA -0.727 53.975 54.840 -0.230 0.000 0.818 67 L CB 2.138 44.105 42.059 -0.153 0.000 1.296 67 L HN -0.126 nan 8.230 nan 0.000 0.427 68 S N 3.299 118.931 115.700 -0.113 0.000 2.614 68 S HA 0.673 5.147 4.470 0.006 0.000 0.275 68 S C -1.192 173.481 174.600 0.122 0.000 1.161 68 S CA -0.503 57.704 58.200 0.012 0.000 0.969 68 S CB 1.064 64.240 63.200 -0.038 0.000 1.059 68 S HN 0.470 nan 8.310 nan 0.000 0.482 69 I N 3.983 124.721 120.570 0.279 0.000 2.509 69 I HA 0.616 4.790 4.170 0.006 0.000 0.293 69 I C -0.157 176.082 176.117 0.203 0.000 1.020 69 I CA -0.443 60.966 61.300 0.181 0.000 1.088 69 I CB 2.308 40.391 38.000 0.138 0.000 1.267 69 I HN 0.806 nan 8.210 nan 0.000 0.430 70 S N 5.099 120.946 115.700 0.246 0.000 2.607 70 S HA 0.796 5.270 4.470 0.006 0.000 0.273 70 S C -1.140 173.691 174.600 0.385 0.000 1.148 70 S CA -0.952 57.410 58.200 0.271 0.000 0.833 70 S CB 2.614 65.948 63.200 0.225 0.000 1.130 70 S HN 0.708 nan 8.310 nan 0.000 0.470 71 K N -0.224 120.366 120.400 0.316 0.000 2.509 71 K HA 0.668 4.992 4.320 0.006 0.000 0.266 71 K C -2.058 174.720 176.600 0.296 0.000 0.987 71 K CA -0.808 55.638 56.287 0.266 0.000 0.868 71 K CB 1.862 34.426 32.500 0.107 0.000 1.421 71 K HN 0.460 nan 8.250 nan 0.000 0.444 72 D N 1.016 121.574 120.400 0.263 0.000 2.408 72 D HA 0.207 4.851 4.640 0.006 0.000 0.261 72 D C -0.255 176.094 176.300 0.081 0.000 1.190 72 D CA -0.390 53.730 54.000 0.200 0.000 0.910 72 D CB 0.800 41.772 40.800 0.288 0.000 1.097 72 D HN 0.569 nan 8.370 nan 0.000 0.522 73 N N 0.934 119.664 118.700 0.052 0.000 2.192 73 N HA -0.190 4.553 4.740 0.006 0.000 0.188 73 N C 1.729 177.233 175.510 -0.010 0.000 1.013 73 N CA 1.321 54.376 53.050 0.008 0.000 0.863 73 N CB 0.037 38.533 38.487 0.015 0.000 0.990 73 N HN 0.474 nan 8.380 nan 0.000 0.430 74 S N 0.234 115.941 115.700 0.012 0.000 2.436 74 S HA 0.060 4.533 4.470 0.006 0.000 0.228 74 S C 1.497 176.096 174.600 -0.002 0.000 1.014 74 S CA 0.514 58.715 58.200 0.003 0.000 0.950 74 S CB -0.009 63.200 63.200 0.014 0.000 0.784 74 S HN 0.255 nan 8.310 nan 0.000 0.504 75 K N 1.007 121.418 120.400 0.018 0.000 2.404 75 K HA 0.301 4.625 4.320 0.006 0.000 0.194 75 K C 0.081 176.661 176.600 -0.035 0.000 1.023 75 K CA 0.348 56.645 56.287 0.016 0.000 1.094 75 K CB 0.083 32.631 32.500 0.080 0.000 0.841 75 K HN 0.244 nan 8.250 nan 0.000 0.523 76 S N 1.451 117.109 115.700 -0.070 0.000 3.641 76 S HA -0.169 4.305 4.470 0.006 0.000 0.346 76 S C -0.548 173.950 174.600 -0.171 0.000 1.074 76 S CA 0.782 58.892 58.200 -0.150 0.000 1.026 76 S CB -1.024 62.065 63.200 -0.185 0.000 0.908 76 S HN 0.450 nan 8.310 nan 0.000 0.479 77 Q N -0.428 119.276 119.800 -0.160 0.000 2.377 77 Q HA 0.737 5.080 4.340 0.006 0.000 0.271 77 Q C -0.609 175.080 176.000 -0.517 0.000 1.077 77 Q CA -0.851 54.756 55.803 -0.326 0.000 0.820 77 Q CB 2.320 30.858 28.738 -0.332 0.000 1.347 77 Q HN 0.209 nan 8.270 nan 0.000 0.444 78 V N 2.009 121.562 119.914 -0.601 0.000 2.735 78 V HA 0.593 4.717 4.120 0.006 0.000 0.310 78 V C -1.163 174.612 176.094 -0.532 0.000 1.061 78 V CA -0.729 61.334 62.300 -0.394 0.000 0.913 78 V CB 1.351 33.138 31.823 -0.060 0.000 1.005 78 V HN 0.572 nan 8.190 nan 0.000 0.428 79 F N 3.749 123.847 119.950 0.248 0.000 2.546 79 F HA 0.780 5.311 4.527 0.006 0.000 0.320 79 F C -0.437 175.299 175.800 -0.106 0.000 1.076 79 F CA -0.866 57.195 58.000 0.101 0.000 0.928 79 F CB 1.893 40.903 39.000 0.016 0.000 1.189 79 F HN 0.327 nan 8.300 nan 0.000 0.465 80 L N 2.975 124.000 121.223 -0.330 0.000 2.356 80 L HA 0.698 5.042 4.340 0.006 0.000 0.277 80 L C -1.415 175.237 176.870 -0.363 0.000 0.996 80 L CA -0.524 53.916 54.840 -0.667 0.000 0.822 80 L CB 1.317 42.405 42.059 -1.618 0.000 1.256 80 L HN 0.483 nan 8.230 nan 0.000 0.413 81 K N 5.691 125.957 120.400 -0.224 0.000 2.292 81 K HA 0.747 5.071 4.320 0.006 0.000 0.257 81 K C -1.075 175.423 176.600 -0.171 0.000 0.940 81 K CA -0.171 56.016 56.287 -0.167 0.000 0.811 81 K CB 2.066 34.507 32.500 -0.099 0.000 1.120 81 K HN 0.596 nan 8.250 nan 0.000 0.428 82 M N 2.380 121.878 119.600 -0.169 0.000 2.464 82 M HA 0.424 4.907 4.480 0.006 0.000 0.308 82 M C -0.930 175.307 176.300 -0.104 0.000 1.127 82 M CA -0.923 54.292 55.300 -0.142 0.000 0.913 82 M CB 2.169 34.672 32.600 -0.161 0.000 1.689 82 M HN 0.753 nan 8.290 nan 0.000 0.445 83 N N -1.151 117.501 118.700 -0.079 0.000 2.629 83 N HA 0.592 5.336 4.740 0.006 0.000 0.279 83 N C -0.914 174.591 175.510 -0.009 0.000 1.344 83 N CA -0.881 52.142 53.050 -0.045 0.000 0.789 83 N CB 1.536 39.996 38.487 -0.044 0.000 1.508 83 N HN 0.571 nan 8.380 nan 0.000 0.516 84 S N -0.996 114.720 115.700 0.028 0.000 3.783 84 S HA -0.138 4.336 4.470 0.006 0.000 0.360 84 S C -0.280 174.450 174.600 0.217 0.000 1.006 84 S CA -0.065 58.198 58.200 0.104 0.000 1.115 84 S CB -1.820 61.454 63.200 0.123 0.000 0.893 84 S HN 0.491 nan 8.310 nan 0.000 0.475 85 L N 2.044 123.351 121.223 0.140 0.000 2.525 85 L HA 0.190 4.534 4.340 0.006 0.000 0.278 85 L C 0.886 177.961 176.870 0.341 0.000 1.218 85 L CA 0.422 55.360 54.840 0.163 0.000 0.878 85 L CB 0.139 42.234 42.059 0.059 0.000 1.127 85 L HN 0.363 nan 8.230 nan 0.000 0.492 86 H N -0.251 118.827 119.070 0.014 0.000 2.710 86 H HA 0.270 4.829 4.556 0.005 0.000 0.361 86 H C 0.955 176.299 175.328 0.026 0.000 1.175 86 H CA -0.985 55.075 56.048 0.018 0.000 1.206 86 H CB 1.226 31.002 29.762 0.024 0.000 1.750 86 H HN 0.567 nan 8.280 nan 0.000 0.553 87 T N -2.262 112.383 114.554 0.152 0.000 2.995 87 T HA -0.105 4.249 4.350 0.006 0.000 0.269 87 T C 0.904 175.664 174.700 0.101 0.000 1.091 87 T CA 1.036 63.194 62.100 0.097 0.000 1.128 87 T CB -0.028 68.878 68.868 0.063 0.000 0.891 87 T HN 0.396 nan 8.240 nan 0.000 0.492 88 D N 1.829 122.304 120.400 0.126 0.000 2.310 88 D HA -0.053 4.590 4.640 0.006 0.000 0.212 88 D C 1.398 177.749 176.300 0.084 0.000 0.965 88 D CA 0.647 54.706 54.000 0.097 0.000 0.879 88 D CB -0.286 40.578 40.800 0.107 0.000 0.921 88 D HN 0.405 nan 8.370 nan 0.000 0.510 89 D N -0.003 120.458 120.400 0.102 0.000 2.363 89 D HA -0.036 4.608 4.640 0.006 0.000 0.220 89 D C 0.239 176.651 176.300 0.186 0.000 0.994 89 D CA 0.407 54.484 54.000 0.129 0.000 0.890 89 D CB -0.102 40.762 40.800 0.106 0.000 0.906 89 D HN 0.059 nan 8.370 nan 0.000 0.530 90 T N 1.360 115.991 114.554 0.129 0.000 2.867 90 T HA 0.426 4.780 4.350 0.006 0.000 0.297 90 T C 0.295 175.057 174.700 0.103 0.000 0.989 90 T CA 0.104 62.279 62.100 0.125 0.000 1.159 90 T CB 0.927 69.842 68.868 0.079 0.000 0.928 90 T HN 0.176 nan 8.240 nan 0.000 0.538 91 A N 3.408 126.306 122.820 0.130 0.000 2.456 91 A HA 0.669 4.993 4.320 0.006 0.000 0.294 91 A C -1.032 176.554 177.584 0.003 0.000 1.057 91 A CA -1.020 51.010 52.037 -0.012 0.000 0.623 91 A CB 0.959 19.823 19.000 -0.227 0.000 1.338 91 A HN 0.699 nan 8.150 nan 0.000 0.464 92 R N 0.090 120.522 120.500 -0.112 0.000 2.265 92 R HA 0.626 4.970 4.340 0.006 0.000 0.319 92 R C -1.833 174.288 176.300 -0.298 0.000 1.006 92 R CA -0.174 55.842 56.100 -0.139 0.000 0.880 92 R CB 0.507 30.691 30.300 -0.194 0.000 1.077 92 R HN 0.613 nan 8.270 nan 0.000 0.454 93 Y N 3.628 123.837 120.300 -0.152 0.000 2.341 93 Y HA 0.351 4.905 4.550 0.006 0.000 0.337 93 Y C -0.826 175.048 175.900 -0.043 0.000 1.014 93 Y CA -0.299 57.810 58.100 0.015 0.000 1.111 93 Y CB 1.386 39.907 38.460 0.102 0.000 1.194 93 Y HN 0.479 nan 8.280 nan 0.000 0.462 94 Y N 1.363 121.874 120.300 0.352 0.000 2.524 94 Y HA 0.602 5.156 4.550 0.006 0.000 0.344 94 Y C -0.162 175.716 175.900 -0.036 0.000 1.012 94 Y CA -1.406 56.826 58.100 0.220 0.000 1.068 94 Y CB 1.554 40.197 38.460 0.305 0.000 1.249 94 Y HN 0.682 nan 8.280 nan 0.000 0.468 95 c N 0.590 119.068 118.600 -0.203 0.000 2.456 95 c HA 1.022 5.596 4.570 0.006 0.000 0.325 95 c C -0.219 173.562 174.090 -0.515 0.000 1.217 95 c CA -0.804 55.046 56.329 -0.799 0.000 1.687 95 c CB 0.253 41.994 42.510 -1.281 0.000 2.270 95 c HN 1.017 nan 8.230 nan 0.000 0.499 96 A N 2.940 125.350 122.820 -0.683 0.000 2.475 96 A HA 0.835 5.159 4.320 0.006 0.000 0.301 96 A C -0.591 176.653 177.584 -0.566 0.000 1.059 96 A CA -0.678 50.902 52.037 -0.763 0.000 0.710 96 A CB 1.127 19.198 19.000 -1.548 0.000 1.288 96 A HN 1.047 nan 8.150 nan 0.000 0.408 97 R N 1.108 121.334 120.500 -0.456 0.000 2.340 97 R HA 0.348 4.692 4.340 0.006 0.000 0.300 97 R C -0.434 175.659 176.300 -0.345 0.000 1.069 97 R CA -0.063 55.794 56.100 -0.405 0.000 0.984 97 R CB 0.631 30.572 30.300 -0.598 0.000 1.003 97 R HN 0.809 nan 8.270 nan 0.000 0.459 98 E N 4.096 124.134 120.200 -0.270 0.000 2.133 98 E HA 0.149 4.503 4.350 0.006 0.000 0.274 98 E C -1.115 175.421 176.600 -0.107 0.000 0.930 98 E CA -0.684 55.581 56.400 -0.225 0.000 0.770 98 E CB 0.948 30.465 29.700 -0.306 0.000 1.104 98 E HN 0.437 nan 8.360 nan 0.000 0.403 99 R N 4.365 124.826 120.500 -0.066 0.000 2.337 99 R HA 0.130 4.473 4.340 0.006 0.000 0.319 99 R C -0.948 175.319 176.300 -0.055 0.000 0.954 99 R CA -0.381 55.742 56.100 0.038 0.000 0.840 99 R CB 0.562 30.932 30.300 0.117 0.000 1.164 99 R HN 0.712 nan 8.270 nan 0.000 0.472 100 D N 4.919 125.225 120.400 -0.157 0.000 2.704 100 D HA -0.251 4.393 4.640 0.006 0.000 0.232 100 D C -0.993 175.328 176.300 0.035 0.000 1.183 100 D CA 1.510 55.429 54.000 -0.135 0.000 0.647 100 D CB -0.887 39.951 40.800 0.064 0.000 1.013 100 D HN 0.690 nan 8.370 nan 0.000 0.415 101 F N -2.400 117.572 119.950 0.036 0.000 3.028 101 F HA -0.321 4.210 4.527 0.006 0.000 0.306 101 F C 0.927 176.721 175.800 -0.009 0.000 0.896 101 F CA 1.143 59.151 58.000 0.014 0.000 1.184 101 F CB -1.698 37.323 39.000 0.035 0.000 1.213 101 F HN 0.464 nan 8.300 nan 0.000 0.629 102 R N -0.608 119.915 120.500 0.038 0.000 2.579 102 R HA 0.563 4.906 4.340 0.006 0.000 0.260 102 R C -1.284 174.994 176.300 -0.037 0.000 1.103 102 R CA -1.058 55.058 56.100 0.027 0.000 0.942 102 R CB 0.586 30.910 30.300 0.040 0.000 1.251 102 R HN 0.237 nan 8.270 nan 0.000 0.450 103 L N 3.759 124.967 121.223 -0.026 0.000 2.363 103 L HA 0.170 4.514 4.340 0.006 0.000 0.286 103 L C 0.764 177.617 176.870 -0.030 0.000 1.106 103 L CA -0.351 54.409 54.840 -0.133 0.000 0.859 103 L CB 0.519 42.404 42.059 -0.291 0.000 1.223 103 L HN 0.747 nan 8.230 nan 0.000 0.446 104 D N 1.202 121.533 120.400 -0.115 0.000 2.333 104 D HA -0.082 4.562 4.640 0.006 0.000 0.208 104 D C -0.124 175.933 176.300 -0.405 0.000 0.984 104 D CA 0.625 54.510 54.000 -0.193 0.000 0.873 104 D CB 0.143 40.827 40.800 -0.194 0.000 0.935 104 D HN 0.276 nan 8.370 nan 0.000 0.521 105 Y N -1.246 119.007 120.300 -0.077 0.000 2.433 105 Y HA 0.425 4.979 4.550 0.006 0.000 0.337 105 Y C -1.113 174.766 175.900 -0.035 0.000 1.026 105 Y CA -1.220 56.868 58.100 -0.020 0.000 1.037 105 Y CB 1.414 39.771 38.460 -0.171 0.000 1.245 105 Y HN -0.237 nan 8.280 nan 0.000 0.443 106 W N 1.150 122.449 121.300 -0.002 0.000 2.781 106 W HA 0.738 5.401 4.660 0.006 0.000 0.345 106 W C 0.377 176.920 176.519 0.040 0.000 1.085 106 W CA -1.158 56.171 57.345 -0.026 0.000 1.198 106 W CB 1.490 30.888 29.460 -0.103 0.000 1.423 106 W HN 0.676 nan 8.180 nan 0.000 0.532 107 G N 0.888 109.862 108.800 0.290 0.000 2.588 107 G HA2 0.277 4.240 3.960 0.006 0.000 0.281 107 G HA3 0.277 4.240 3.960 0.006 0.000 0.281 107 G C 0.566 175.668 174.900 0.336 0.000 1.236 107 G CA -0.335 44.899 45.100 0.223 0.000 0.969 107 G HN 0.465 nan 8.290 nan 0.000 0.504 108 Q N -0.318 119.618 119.800 0.227 0.000 2.378 108 Q HA 0.238 4.582 4.340 0.006 0.000 0.205 108 Q C 0.884 176.992 176.000 0.180 0.000 0.954 108 Q CA 1.082 57.014 55.803 0.216 0.000 0.901 108 Q CB -0.542 28.267 28.738 0.118 0.000 0.981 108 Q HN 1.898 nan 8.270 nan 0.000 0.483 109 G N 0.142 108.991 108.800 0.081 0.000 2.690 109 G HA2 -0.129 3.834 3.960 0.006 0.000 0.686 109 G HA3 -0.129 3.834 3.960 0.006 0.000 0.686 109 G C -1.046 173.789 174.900 -0.108 0.000 1.277 109 G CA -0.149 44.801 45.100 -0.251 0.000 0.799 109 G HN 0.474 nan 8.290 nan 0.000 0.613 110 T N -0.011 114.498 114.554 -0.075 0.000 2.886 110 T HA 0.713 5.066 4.350 0.006 0.000 0.292 110 T C 0.218 174.939 174.700 0.034 0.000 1.012 110 T CA 0.460 62.566 62.100 0.009 0.000 0.982 110 T CB 1.490 70.394 68.868 0.059 0.000 1.018 110 T HN 1.022 nan 8.240 nan 0.000 0.451 111 T N 4.828 119.400 114.554 0.031 0.000 2.780 111 T HA 0.550 4.904 4.350 0.006 0.000 0.294 111 T C -0.494 174.255 174.700 0.082 0.000 0.949 111 T CA -0.344 61.791 62.100 0.058 0.000 1.074 111 T CB 0.561 69.446 68.868 0.029 0.000 0.910 111 T HN 0.529 nan 8.240 nan 0.000 0.501 112 L N 3.730 125.040 121.223 0.144 0.000 2.346 112 L HA 0.678 5.021 4.340 0.006 0.000 0.276 112 L C -0.439 176.489 176.870 0.096 0.000 1.006 112 L CA -0.026 54.873 54.840 0.097 0.000 0.817 112 L CB 2.107 44.207 42.059 0.068 0.000 1.272 112 L HN 0.549 nan 8.230 nan 0.000 0.421 113 T N 3.987 118.572 114.554 0.052 0.000 2.824 113 T HA 0.518 4.871 4.350 0.006 0.000 0.282 113 T C -0.908 173.814 174.700 0.037 0.000 0.993 113 T CA -0.392 61.737 62.100 0.049 0.000 0.967 113 T CB 1.631 70.520 68.868 0.035 0.000 0.960 113 T HN 0.329 nan 8.240 nan 0.000 0.441 114 V N 4.286 124.228 119.914 0.046 0.000 2.318 114 V HA 0.299 4.423 4.120 0.006 0.000 0.271 114 V C 0.856 176.969 176.094 0.032 0.000 1.030 114 V CA -0.626 61.698 62.300 0.039 0.000 0.844 114 V CB 0.311 32.169 31.823 0.058 0.000 1.015 114 V HN 1.092 nan 8.190 nan 0.000 0.460 115 S N 3.629 119.342 115.700 0.021 0.000 2.562 115 S HA 0.336 4.809 4.470 0.006 0.000 0.256 115 S C 0.658 175.266 174.600 0.013 0.000 1.248 115 S CA -0.371 57.838 58.200 0.016 0.000 0.988 115 S CB 0.432 63.638 63.200 0.009 0.000 1.035 115 S HN 0.585 nan 8.310 nan 0.000 0.548 116 S N 0.000 115.705 115.700 0.008 0.000 2.498 116 S HA 0.000 4.474 4.470 0.006 0.000 0.327 116 S CA 0.000 58.203 58.200 0.004 0.000 1.107 116 S CB 0.000 63.202 63.200 0.003 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517