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 1dvf_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP 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 0.000 175.928 176.000 -0.119 0.000 1.003 1 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.051 0.000 1.108 2 V N 3.487 123.253 119.914 -0.247 0.000 2.427 2 V HA 0.370 4.493 4.120 0.006 0.000 0.268 2 V C 0.191 176.102 176.094 -0.305 0.000 1.046 2 V CA 0.261 62.340 62.300 -0.368 0.000 0.970 2 V CB 0.954 32.168 31.823 -1.014 0.000 1.001 2 V HN 0.714 nan 8.190 nan 0.000 0.476 3 Q N 4.177 123.904 119.800 -0.121 0.000 2.359 3 Q HA 0.671 5.014 4.340 0.006 0.000 0.274 3 Q C -1.901 174.090 176.000 -0.014 0.000 1.074 3 Q CA -0.828 54.937 55.803 -0.065 0.000 0.810 3 Q CB 2.708 31.413 28.738 -0.054 0.000 1.342 3 Q HN 0.619 nan 8.270 nan 0.000 0.427 4 L N 3.062 124.289 121.223 0.007 0.000 2.406 4 L HA 0.408 4.751 4.340 0.006 0.000 0.272 4 L C -1.144 175.725 176.870 -0.002 0.000 0.980 4 L CA -0.331 54.507 54.840 -0.004 0.000 0.831 4 L CB 2.069 44.131 42.059 0.004 0.000 1.253 4 L HN 0.530 nan 8.230 nan 0.000 0.406 5 Q N 1.404 121.192 119.800 -0.020 0.000 2.274 5 Q HA 0.661 5.005 4.340 0.006 0.000 0.268 5 Q C -1.335 174.677 176.000 0.021 0.000 1.015 5 Q CA -1.003 54.805 55.803 0.009 0.000 0.775 5 Q CB 2.351 31.098 28.738 0.015 0.000 1.256 5 Q HN 0.394 nan 8.270 nan 0.000 0.442 6 E N 1.299 121.530 120.200 0.052 0.000 2.343 6 E HA 0.449 4.802 4.350 0.006 0.000 0.269 6 E C -0.859 175.797 176.600 0.093 0.000 1.047 6 E CA -0.265 56.203 56.400 0.112 0.000 0.874 6 E CB 1.336 31.138 29.700 0.169 0.000 1.033 6 E HN 0.613 nan 8.360 nan 0.000 0.409 7 S N 0.597 116.361 115.700 0.107 0.000 2.557 7 S HA 0.836 5.309 4.470 0.006 0.000 0.291 7 S C -0.299 174.337 174.600 0.059 0.000 1.116 7 S CA -0.923 57.319 58.200 0.070 0.000 0.992 7 S CB 1.899 65.138 63.200 0.064 0.000 1.028 7 S HN 0.621 nan 8.310 nan 0.000 0.484 8 G N 1.318 110.136 108.800 0.030 0.000 2.725 8 G HA2 0.718 4.681 3.960 0.006 0.000 0.288 8 G HA3 0.718 4.681 3.960 0.006 0.000 0.288 8 G C -2.440 172.453 174.900 -0.012 0.000 1.399 8 G CA -1.300 43.797 45.100 -0.007 0.000 0.859 8 G HN 0.495 nan 8.290 nan 0.000 0.479 9 P HA 0.146 nan 4.420 nan 0.000 0.249 9 P C 1.430 178.721 177.300 -0.016 0.000 1.229 9 P CA 1.046 64.132 63.100 -0.024 0.000 0.788 9 P CB 0.569 32.246 31.700 -0.037 0.000 1.072 10 G N 0.542 109.335 108.800 -0.011 0.000 3.163 10 G HA2 -0.269 3.695 3.960 0.006 0.000 0.227 10 G HA3 -0.269 3.695 3.960 0.006 0.000 0.227 10 G C -0.100 174.802 174.900 0.003 0.000 1.300 10 G CA 0.457 45.558 45.100 0.001 0.000 0.867 10 G HN 0.527 nan 8.290 nan 0.000 0.533 11 L N 0.759 121.979 121.223 -0.004 0.000 2.505 11 L HA 0.726 5.069 4.340 0.006 0.000 0.266 11 L C -0.271 176.594 176.870 -0.009 0.000 0.954 11 L CA -0.414 54.426 54.840 -0.001 0.000 0.852 11 L CB 1.817 43.878 42.059 0.004 0.000 1.282 11 L HN 1.009 nan 8.230 nan 0.000 0.403 12 V N 1.851 121.760 119.914 -0.009 0.000 3.040 12 V HA 0.999 5.122 4.120 0.006 0.000 0.312 12 V C -0.195 175.897 176.094 -0.003 0.000 1.115 12 V CA -0.534 61.757 62.300 -0.015 0.000 0.998 12 V CB 1.675 33.478 31.823 -0.033 0.000 1.042 12 V HN 0.977 nan 8.190 nan 0.000 0.433 13 A N 2.993 125.810 122.820 -0.003 0.000 2.293 13 A HA 0.925 5.248 4.320 0.006 0.000 0.302 13 A C -2.619 174.971 177.584 0.010 0.000 1.119 13 A CA -1.981 50.058 52.037 0.005 0.000 0.823 13 A CB 0.341 19.343 19.000 0.002 0.000 1.097 13 A HN 0.820 nan 8.150 nan 0.000 0.491 14 P HA 0.191 nan 4.420 nan 0.000 0.266 14 P C 0.567 177.884 177.300 0.028 0.000 1.195 14 P CA 1.091 64.213 63.100 0.036 0.000 0.768 14 P CB 0.945 32.667 31.700 0.038 0.000 0.838 15 S N -1.086 114.639 115.700 0.041 0.000 1.860 15 S HA -0.180 4.293 4.470 0.006 0.000 0.241 15 S C 0.538 175.142 174.600 0.008 0.000 1.007 15 S CA 0.744 58.962 58.200 0.029 0.000 1.412 15 S CB -1.462 61.749 63.200 0.018 0.000 1.757 15 S HN 0.649 nan 8.310 nan 0.000 0.547 16 Q N 1.343 121.142 119.800 -0.003 0.000 2.524 16 Q HA 0.385 4.728 4.340 0.006 0.000 0.246 16 Q C 0.177 176.157 176.000 -0.033 0.000 1.063 16 Q CA 0.459 56.251 55.803 -0.019 0.000 0.945 16 Q CB 0.428 29.151 28.738 -0.024 0.000 1.292 16 Q HN 0.425 nan 8.270 nan 0.000 0.518 17 S N 0.216 115.888 115.700 -0.046 0.000 2.713 17 S HA 0.649 5.123 4.470 0.006 0.000 0.283 17 S C -0.913 173.636 174.600 -0.085 0.000 1.161 17 S CA -0.720 57.440 58.200 -0.066 0.000 0.999 17 S CB 0.903 64.064 63.200 -0.065 0.000 1.039 17 S HN 0.427 nan 8.310 nan 0.000 0.548 18 L N 0.580 121.734 121.223 -0.115 0.000 2.434 18 L HA 0.832 5.175 4.340 0.006 0.000 0.260 18 L C -0.903 175.869 176.870 -0.163 0.000 0.983 18 L CA -0.051 54.703 54.840 -0.145 0.000 0.820 18 L CB 2.226 44.168 42.059 -0.195 0.000 1.361 18 L HN 0.562 nan 8.230 nan 0.000 0.410 19 S N 4.065 119.675 115.700 -0.149 0.000 2.547 19 S HA 0.833 5.307 4.470 0.006 0.000 0.281 19 S C -1.218 173.310 174.600 -0.120 0.000 1.118 19 S CA -0.483 57.638 58.200 -0.133 0.000 0.947 19 S CB 0.895 64.045 63.200 -0.083 0.000 1.053 19 S HN 0.617 nan 8.310 nan 0.000 0.482 20 I N 3.136 123.620 120.570 -0.142 0.000 2.619 20 I HA 0.378 4.552 4.170 0.006 0.000 0.292 20 I C -0.372 175.787 176.117 0.070 0.000 1.100 20 I CA -0.483 60.770 61.300 -0.079 0.000 1.043 20 I CB 2.732 40.596 38.000 -0.226 0.000 1.239 20 I HN 0.493 nan 8.210 nan 0.000 0.420 21 T N 3.454 118.128 114.554 0.200 0.000 2.945 21 T HA 0.362 4.716 4.350 0.006 0.000 0.286 21 T C -1.022 173.825 174.700 0.245 0.000 1.025 21 T CA -0.491 61.752 62.100 0.238 0.000 1.039 21 T CB 1.818 70.815 68.868 0.215 0.000 1.068 21 T HN 0.637 nan 8.240 nan 0.000 0.497 22 c N 3.076 121.737 118.600 0.103 0.000 2.383 22 c HA 0.641 5.215 4.570 0.006 0.000 0.330 22 c C -0.124 173.896 174.090 -0.117 0.000 1.168 22 c CA -0.350 55.974 56.329 -0.008 0.000 1.374 22 c CB -0.729 41.690 42.510 -0.152 0.000 2.014 22 c HN 0.934 nan 8.230 nan 0.000 0.439 23 T N 5.604 120.105 114.554 -0.087 0.000 2.795 23 T HA 0.570 4.924 4.350 0.006 0.000 0.282 23 T C 0.108 174.723 174.700 -0.141 0.000 0.980 23 T CA -0.354 61.676 62.100 -0.117 0.000 1.012 23 T CB 1.233 70.061 68.868 -0.066 0.000 0.936 23 T HN 1.094 nan 8.240 nan 0.000 0.457 24 V N 0.623 120.406 119.914 -0.218 0.000 3.019 24 V HA 1.018 5.141 4.120 0.006 0.000 0.317 24 V C -0.487 175.396 176.094 -0.352 0.000 1.094 24 V CA -0.898 61.224 62.300 -0.297 0.000 1.000 24 V CB 2.005 33.526 31.823 -0.502 0.000 1.060 24 V HN 1.030 nan 8.190 nan 0.000 0.443 25 S N 0.183 115.676 115.700 -0.344 0.000 2.570 25 S HA 0.855 5.329 4.470 0.006 0.000 0.270 25 S C 0.503 174.980 174.600 -0.204 0.000 1.149 25 S CA 0.050 58.088 58.200 -0.271 0.000 0.837 25 S CB 1.128 64.241 63.200 -0.146 0.000 1.124 25 S HN 2.701 nan 8.310 nan 0.000 0.465 26 G N 0.127 108.842 108.800 -0.141 0.000 2.217 26 G HA2 -0.095 3.868 3.960 0.006 0.000 0.246 26 G HA3 -0.095 3.868 3.960 0.006 0.000 0.246 26 G C -0.197 174.764 174.900 0.102 0.000 0.990 26 G CA 0.576 45.664 45.100 -0.021 0.000 0.627 26 G HN 1.973 nan 8.290 nan 0.000 0.522 27 F N -0.258 119.614 119.950 -0.129 0.000 2.713 27 F HA 0.784 5.314 4.527 0.006 0.000 0.311 27 F C -0.139 175.656 175.800 -0.008 0.000 1.141 27 F CA -1.065 56.889 58.000 -0.078 0.000 0.939 27 F CB 0.624 39.470 39.000 -0.256 0.000 1.325 27 F HN 0.560 nan 8.300 nan 0.000 0.453 28 S N 0.945 116.787 115.700 0.238 0.000 2.616 28 S HA 0.541 5.014 4.470 0.006 0.000 0.277 28 S C 0.181 174.959 174.600 0.297 0.000 1.234 28 S CA -0.827 57.450 58.200 0.128 0.000 1.028 28 S CB 1.443 64.728 63.200 0.141 0.000 0.988 28 S HN 0.821 nan 8.310 nan 0.000 0.522 29 L N 1.458 122.749 121.223 0.113 0.000 2.599 29 L HA 0.067 4.410 4.340 0.006 0.000 0.230 29 L C 2.083 179.050 176.870 0.161 0.000 1.141 29 L CA 0.596 55.538 54.840 0.170 0.000 0.877 29 L CB -0.793 41.290 42.059 0.040 0.000 1.009 29 L HN 1.004 nan 8.230 nan 0.000 0.447 30 T N -5.543 109.089 114.554 0.129 0.000 3.044 30 T HA 0.084 4.437 4.350 0.006 0.000 0.250 30 T C 1.570 176.277 174.700 0.011 0.000 1.081 30 T CA 0.568 62.711 62.100 0.071 0.000 1.040 30 T CB 0.360 69.257 68.868 0.047 0.000 0.962 30 T HN 0.262 nan 8.240 nan 0.000 0.506 31 G N -0.432 108.343 108.800 -0.041 0.000 3.233 31 G HA2 0.493 4.456 3.960 0.006 0.000 0.234 31 G HA3 0.493 4.456 3.960 0.006 0.000 0.234 31 G C -0.472 173.931 174.900 -0.827 0.000 1.137 31 G CA -0.335 44.540 45.100 -0.374 0.000 0.763 31 G HN 0.491 nan 8.290 nan 0.000 0.549 32 Y N -1.761 118.562 120.300 0.038 0.000 2.689 32 Y HA 0.637 5.190 4.550 0.005 0.000 0.333 32 Y C 0.480 176.351 175.900 -0.048 0.000 1.190 32 Y CA -0.957 57.116 58.100 -0.045 0.000 1.063 32 Y CB 1.104 39.514 38.460 -0.084 0.000 1.294 32 Y HN 0.089 nan 8.280 nan 0.000 0.466 33 G N -0.070 108.742 108.800 0.020 0.000 2.600 33 G HA2 0.648 4.612 3.960 0.006 0.000 0.303 33 G HA3 0.648 4.612 3.960 0.006 0.000 0.303 33 G C -2.013 172.805 174.900 -0.136 0.000 1.253 33 G CA -0.917 44.102 45.100 -0.134 0.000 0.974 33 G HN 0.393 nan 8.290 nan 0.000 0.483 34 V N 0.938 120.737 119.914 -0.192 0.000 2.588 34 V HA 0.416 4.540 4.120 0.006 0.000 0.304 34 V C -0.393 175.492 176.094 -0.349 0.000 1.042 34 V CA -0.961 61.179 62.300 -0.267 0.000 0.877 34 V CB 1.655 33.337 31.823 -0.235 0.000 0.996 34 V HN 0.751 nan 8.190 nan 0.000 0.425 35 N N 2.516 120.959 118.700 -0.428 0.000 2.384 35 N HA 0.517 5.260 4.740 0.006 0.000 0.301 35 N C -1.592 173.626 175.510 -0.486 0.000 1.133 35 N CA -0.628 52.201 53.050 -0.369 0.000 0.853 35 N CB 2.247 40.617 38.487 -0.194 0.000 1.241 35 N HN 0.545 nan 8.380 nan 0.000 0.502 36 W N 1.256 122.330 121.300 -0.376 0.000 2.529 36 W HA 0.533 5.195 4.660 0.003 0.000 0.321 36 W C -0.579 175.795 176.519 -0.242 0.000 1.047 36 W CA -0.451 56.759 57.345 -0.226 0.000 1.216 36 W CB 1.331 30.690 29.460 -0.168 0.000 1.357 36 W HN 0.000 nan 8.180 nan 0.000 0.489 37 V N 4.146 124.176 119.914 0.193 0.000 2.925 37 V HA 0.640 4.763 4.120 0.006 0.000 0.311 37 V C -0.286 175.981 176.094 0.288 0.000 1.104 37 V CA -1.332 61.099 62.300 0.218 0.000 0.954 37 V CB 2.027 34.003 31.823 0.255 0.000 1.022 37 V HN 0.596 nan 8.190 nan 0.000 0.427 38 R N 2.522 123.110 120.500 0.146 0.000 2.867 38 R HA 0.817 5.160 4.340 0.006 0.000 0.268 38 R C -1.304 175.012 176.300 0.026 0.000 1.014 38 R CA -0.936 55.118 56.100 -0.075 0.000 0.946 38 R CB 2.400 32.368 30.300 -0.554 0.000 1.208 38 R HN 0.649 nan 8.270 nan 0.000 0.477 39 Q N 1.666 121.451 119.800 -0.025 0.000 2.444 39 Q HA 0.397 4.740 4.340 0.006 0.000 0.251 39 Q C -2.633 173.362 176.000 -0.009 0.000 0.939 39 Q CA -2.030 53.802 55.803 0.047 0.000 0.740 39 Q CB 2.526 31.365 28.738 0.168 0.000 1.308 39 Q HN 0.450 nan 8.270 nan 0.000 0.461 40 P HA 0.086 nan 4.420 nan 0.000 0.269 40 P C -2.572 174.739 177.300 0.018 0.000 1.209 40 P CA -0.903 62.198 63.100 0.001 0.000 0.776 40 P CB 0.158 31.867 31.700 0.015 0.000 0.876 41 P HA -0.039 nan 4.420 nan 0.000 0.257 41 P C 0.524 177.838 177.300 0.023 0.000 1.189 41 P CA 1.054 64.169 63.100 0.025 0.000 0.780 41 P CB -0.331 31.385 31.700 0.026 0.000 0.772 42 G N 1.983 110.797 108.800 0.022 0.000 2.248 42 G HA2 -0.210 3.753 3.960 0.006 0.000 0.252 42 G HA3 -0.210 3.753 3.960 0.006 0.000 0.252 42 G C -0.231 174.681 174.900 0.020 0.000 1.085 42 G CA -0.090 45.021 45.100 0.019 0.000 0.845 42 G HN 0.618 nan 8.290 nan 0.000 0.494 43 K N -1.576 118.837 120.400 0.022 0.000 2.556 43 K HA 0.682 5.005 4.320 0.006 0.000 0.289 43 K C 0.906 177.522 176.600 0.026 0.000 1.040 43 K CA -0.288 56.013 56.287 0.024 0.000 0.894 43 K CB 0.965 33.482 32.500 0.028 0.000 1.547 43 K HN 0.529 nan 8.250 nan 0.000 0.417 44 G N 0.299 109.116 108.800 0.028 0.000 2.535 44 G HA2 0.402 4.365 3.960 0.006 0.000 0.282 44 G HA3 0.402 4.365 3.960 0.006 0.000 0.282 44 G C -0.661 174.269 174.900 0.050 0.000 1.350 44 G CA -0.715 44.402 45.100 0.029 0.000 1.039 44 G HN 0.348 nan 8.290 nan 0.000 0.509 45 L N 0.072 121.331 121.223 0.059 0.000 2.331 45 L HA 0.360 4.703 4.340 0.006 0.000 0.278 45 L C 0.351 177.302 176.870 0.136 0.000 1.106 45 L CA -0.141 54.764 54.840 0.108 0.000 0.824 45 L CB 1.191 43.320 42.059 0.117 0.000 1.142 45 L HN 0.616 nan 8.230 nan 0.000 0.443 46 E N 2.912 123.207 120.200 0.157 0.000 2.199 46 E HA 0.156 4.509 4.350 0.006 0.000 0.265 46 E C -1.494 175.263 176.600 0.262 0.000 0.882 46 E CA -0.807 55.699 56.400 0.178 0.000 0.759 46 E CB 1.197 30.967 29.700 0.117 0.000 1.148 46 E HN 0.472 nan 8.360 nan 0.000 0.412 47 W N 5.815 127.164 121.300 0.083 0.000 2.238 47 W HA 0.160 4.827 4.660 0.011 0.000 0.321 47 W C -0.326 176.256 176.519 0.105 0.000 1.293 47 W CA -0.244 57.153 57.345 0.086 0.000 1.204 47 W CB 0.828 30.324 29.460 0.060 0.000 1.167 47 W HN 0.656 nan 8.180 nan 0.000 0.553 48 L N 4.197 125.259 121.223 -0.269 0.000 2.433 48 L HA 0.576 4.919 4.340 0.006 0.000 0.200 48 L C 1.168 177.632 176.870 -0.677 0.000 1.059 48 L CA 1.270 55.948 54.840 -0.270 0.000 0.835 48 L CB -0.829 41.183 42.059 -0.078 0.000 1.076 48 L HN 0.615 nan 8.230 nan 0.000 0.481 49 G N -0.994 107.011 108.800 -1.324 0.000 2.349 49 G HA2 0.537 4.500 3.960 0.006 0.000 0.294 49 G HA3 0.537 4.500 3.960 0.006 0.000 0.294 49 G C -1.549 172.782 174.900 -0.948 0.000 1.380 49 G CA -0.132 44.211 45.100 -1.262 0.000 0.811 49 G HN 0.056 nan 8.290 nan 0.000 0.519 50 M N -0.951 118.331 119.600 -0.529 0.000 2.622 50 M HA 0.861 5.345 4.480 0.006 0.000 0.276 50 M C -1.829 174.329 176.300 -0.237 0.000 1.265 50 M CA -1.074 54.046 55.300 -0.300 0.000 0.850 50 M CB 2.699 35.164 32.600 -0.226 0.000 1.720 50 M HN 0.659 nan 8.290 nan 0.000 0.465 51 I N 1.668 122.120 120.570 -0.197 0.000 2.466 51 I HA 0.572 4.746 4.170 0.006 0.000 0.289 51 I C -1.611 174.450 176.117 -0.093 0.000 1.026 51 I CA -0.344 60.930 61.300 -0.042 0.000 1.078 51 I CB 1.463 39.494 38.000 0.051 0.000 1.249 51 I HN 0.865 nan 8.210 nan 0.000 0.429 52 W N 4.696 126.006 121.300 0.018 0.000 2.141 52 W HA 0.419 5.080 4.660 0.001 0.000 0.354 52 W C 1.653 178.183 176.519 0.017 0.000 1.297 52 W CA 0.155 57.508 57.345 0.013 0.000 1.380 52 W CB 0.426 29.895 29.460 0.015 0.000 1.168 52 W HN 0.625 nan 8.180 nan 0.000 0.639 53 G N 0.345 109.299 108.800 0.258 0.000 2.462 53 G HA2 -0.297 3.666 3.960 0.006 0.000 0.220 53 G HA3 -0.297 3.666 3.960 0.006 0.000 0.220 53 G C 1.005 175.989 174.900 0.139 0.000 1.121 53 G CA 1.351 46.540 45.100 0.149 0.000 0.758 53 G HN 0.617 nan 8.290 nan 0.000 0.559 54 D N -0.851 119.652 120.400 0.173 0.000 2.340 54 D HA 0.213 4.856 4.640 0.006 0.000 0.220 54 D C 1.707 178.076 176.300 0.116 0.000 1.039 54 D CA 0.897 54.963 54.000 0.110 0.000 0.866 54 D CB -0.324 40.512 40.800 0.061 0.000 0.913 54 D HN 0.497 nan 8.370 nan 0.000 0.523 55 G N -0.109 108.788 108.800 0.162 0.000 2.232 55 G HA2 -0.253 3.711 3.960 0.006 0.000 0.226 55 G HA3 -0.253 3.711 3.960 0.006 0.000 0.226 55 G C 0.165 175.166 174.900 0.168 0.000 0.996 55 G CA -0.189 44.998 45.100 0.144 0.000 0.626 55 G HN 0.379 nan 8.290 nan 0.000 0.509 56 N N 1.753 120.568 118.700 0.193 0.000 2.525 56 N HA 0.488 5.231 4.740 0.006 0.000 0.271 56 N C 0.570 176.283 175.510 0.339 0.000 1.194 56 N CA 1.143 54.311 53.050 0.196 0.000 0.964 56 N CB 1.190 39.715 38.487 0.063 0.000 1.126 56 N HN 0.652 nan 8.380 nan 0.000 0.452 57 T N -1.956 112.745 114.554 0.246 0.000 2.942 57 T HA 0.539 4.893 4.350 0.006 0.000 0.289 57 T C -0.887 173.875 174.700 0.104 0.000 1.044 57 T CA -0.924 61.252 62.100 0.128 0.000 1.023 57 T CB 2.126 71.001 68.868 0.012 0.000 1.123 57 T HN 0.232 nan 8.240 nan 0.000 0.512 58 D N 0.391 120.710 120.400 -0.135 0.000 2.990 58 D HA 0.381 5.024 4.640 0.006 0.000 0.227 58 D C -1.333 174.806 176.300 -0.268 0.000 1.249 58 D CA -0.204 53.837 54.000 0.068 0.000 0.891 58 D CB 2.139 43.192 40.800 0.422 0.000 1.647 58 D HN 0.552 nan 8.370 nan 0.000 0.530 59 Y N 0.094 120.528 120.300 0.223 0.000 2.650 59 Y HA 0.250 4.802 4.550 0.003 0.000 0.331 59 Y C 0.899 176.976 175.900 0.295 0.000 1.082 59 Y CA -1.118 57.054 58.100 0.120 0.000 1.171 59 Y CB 0.919 39.416 38.460 0.062 0.000 1.326 59 Y HN 0.194 nan 8.280 nan 0.000 0.513 60 N N 0.617 119.552 118.700 0.391 0.000 2.442 60 N HA -0.021 4.723 4.740 0.006 0.000 0.265 60 N C 0.653 176.333 175.510 0.284 0.000 1.138 60 N CA 0.497 53.790 53.050 0.404 0.000 0.956 60 N CB 1.253 39.927 38.487 0.312 0.000 1.067 60 N HN 0.803 nan 8.380 nan 0.000 0.474 61 S N 3.291 119.141 115.700 0.249 0.000 2.423 61 S HA -0.216 4.257 4.470 0.006 0.000 0.238 61 S C 1.665 176.341 174.600 0.128 0.000 1.028 61 S CA 1.191 59.495 58.200 0.174 0.000 1.000 61 S CB -0.272 63.013 63.200 0.143 0.000 0.797 61 S HN 0.686 nan 8.310 nan 0.000 0.487 62 A N 0.506 123.403 122.820 0.128 0.000 2.132 62 A HA 0.488 4.812 4.320 0.006 0.000 0.213 62 A C 1.975 179.607 177.584 0.081 0.000 1.154 62 A CA 0.314 52.409 52.037 0.098 0.000 0.753 62 A CB -0.263 18.796 19.000 0.098 0.000 0.826 62 A HN 0.507 nan 8.150 nan 0.000 0.469 63 L N -1.850 119.425 121.223 0.087 0.000 2.575 63 L HA 0.164 4.507 4.340 0.006 0.000 0.228 63 L C 2.034 178.910 176.870 0.010 0.000 1.075 63 L CA 0.195 55.063 54.840 0.047 0.000 0.867 63 L CB -0.095 42.000 42.059 0.059 0.000 1.097 63 L HN 0.247 nan 8.230 nan 0.000 0.485 64 K N 0.867 121.287 120.400 0.033 0.000 2.207 64 K HA -0.276 4.048 4.320 0.006 0.000 0.208 64 K C 2.096 178.606 176.600 -0.151 0.000 1.046 64 K CA 2.064 58.310 56.287 -0.069 0.000 0.929 64 K CB -0.012 32.502 32.500 0.023 0.000 0.720 64 K HN 0.432 nan 8.250 nan 0.000 0.463 65 S N -0.230 115.426 115.700 -0.072 0.000 2.436 65 S HA -0.054 4.419 4.470 0.006 0.000 0.228 65 S C 1.457 176.004 174.600 -0.088 0.000 1.014 65 S CA 0.528 58.685 58.200 -0.072 0.000 0.950 65 S CB -0.008 63.178 63.200 -0.024 0.000 0.784 65 S HN 0.338 nan 8.310 nan 0.000 0.504 66 R N -0.247 120.201 120.500 -0.087 0.000 2.397 66 R HA 0.451 4.794 4.340 0.006 0.000 0.241 66 R C -0.861 175.367 176.300 -0.120 0.000 0.914 66 R CA -0.209 55.836 56.100 -0.091 0.000 1.071 66 R CB 0.247 30.498 30.300 -0.082 0.000 1.116 66 R HN 0.238 nan 8.270 nan 0.000 0.524 67 L N 0.116 121.241 121.223 -0.163 0.000 2.342 67 L HA 0.527 4.871 4.340 0.006 0.000 0.271 67 L C -0.830 175.887 176.870 -0.255 0.000 1.008 67 L CA -0.451 54.294 54.840 -0.158 0.000 0.818 67 L CB 2.181 44.209 42.059 -0.051 0.000 1.296 67 L HN -0.129 nan 8.230 nan 0.000 0.427 68 S N 4.471 120.114 115.700 -0.094 0.000 2.566 68 S HA 0.762 5.236 4.470 0.006 0.000 0.273 68 S C -1.324 173.345 174.600 0.114 0.000 1.157 68 S CA -0.526 57.669 58.200 -0.008 0.000 0.938 68 S CB 0.717 63.883 63.200 -0.057 0.000 1.087 68 S HN 0.455 nan 8.310 nan 0.000 0.474 69 I N 3.836 124.571 120.570 0.275 0.000 2.498 69 I HA 0.589 4.762 4.170 0.006 0.000 0.290 69 I C -0.059 176.182 176.117 0.208 0.000 1.032 69 I CA -0.410 60.996 61.300 0.177 0.000 1.073 69 I CB 2.380 40.463 38.000 0.139 0.000 1.251 69 I HN 0.781 nan 8.210 nan 0.000 0.426 70 S N 4.797 120.639 115.700 0.236 0.000 2.720 70 S HA 0.844 5.317 4.470 0.006 0.000 0.287 70 S C -1.114 173.667 174.600 0.302 0.000 1.168 70 S CA -0.922 57.432 58.200 0.257 0.000 0.832 70 S CB 2.553 65.901 63.200 0.247 0.000 1.166 70 S HN 0.705 nan 8.310 nan 0.000 0.493 71 K N -0.298 120.267 120.400 0.276 0.000 2.557 71 K HA 0.479 4.803 4.320 0.006 0.000 0.261 71 K C -2.362 174.370 176.600 0.219 0.000 0.932 71 K CA -0.614 55.771 56.287 0.164 0.000 0.829 71 K CB 1.918 34.453 32.500 0.059 0.000 1.358 71 K HN 0.473 nan 8.250 nan 0.000 0.430 72 D N 2.274 122.794 120.400 0.200 0.000 2.473 72 D HA 0.186 4.829 4.640 0.006 0.000 0.226 72 D C -0.059 176.280 176.300 0.066 0.000 1.089 72 D CA -0.263 53.854 54.000 0.196 0.000 0.883 72 D CB 1.042 42.020 40.800 0.297 0.000 1.029 72 D HN 0.632 nan 8.370 nan 0.000 0.517 73 N N 0.941 119.674 118.700 0.053 0.000 2.192 73 N HA -0.212 4.531 4.740 0.006 0.000 0.188 73 N C 1.851 177.362 175.510 0.003 0.000 1.013 73 N CA 1.652 54.714 53.050 0.019 0.000 0.863 73 N CB 0.162 38.668 38.487 0.031 0.000 0.990 73 N HN 0.451 nan 8.380 nan 0.000 0.430 74 S N -0.028 115.684 115.700 0.020 0.000 2.377 74 S HA 0.009 4.483 4.470 0.006 0.000 0.223 74 S C 1.443 176.043 174.600 -0.000 0.000 1.030 74 S CA 0.584 58.789 58.200 0.009 0.000 0.970 74 S CB -0.129 63.083 63.200 0.020 0.000 0.830 74 S HN 0.218 nan 8.310 nan 0.000 0.473 75 K N 1.235 121.647 120.400 0.020 0.000 2.525 75 K HA 0.239 4.562 4.320 0.006 0.000 0.192 75 K C 0.206 176.781 176.600 -0.041 0.000 1.029 75 K CA 0.475 56.771 56.287 0.014 0.000 1.029 75 K CB -0.170 32.377 32.500 0.078 0.000 0.814 75 K HN 0.299 nan 8.250 nan 0.000 0.503 76 S N 1.520 117.173 115.700 -0.078 0.000 3.706 76 S HA -0.138 4.335 4.470 0.006 0.000 0.363 76 S C -0.706 173.779 174.600 -0.192 0.000 0.999 76 S CA 0.668 58.774 58.200 -0.157 0.000 1.143 76 S CB -0.922 62.165 63.200 -0.188 0.000 0.902 76 S HN 0.440 nan 8.310 nan 0.000 0.476 77 Q N -0.401 119.269 119.800 -0.216 0.000 2.423 77 Q HA 0.748 5.091 4.340 0.006 0.000 0.278 77 Q C -0.790 174.832 176.000 -0.630 0.000 1.097 77 Q CA -0.993 54.563 55.803 -0.411 0.000 0.809 77 Q CB 2.303 30.767 28.738 -0.457 0.000 1.391 77 Q HN 0.191 nan 8.270 nan 0.000 0.428 78 V N 1.856 121.373 119.914 -0.663 0.000 2.656 78 V HA 0.574 4.697 4.120 0.006 0.000 0.307 78 V C -1.264 174.570 176.094 -0.433 0.000 1.051 78 V CA -0.667 61.382 62.300 -0.417 0.000 0.893 78 V CB 1.301 33.080 31.823 -0.073 0.000 0.999 78 V HN 0.576 nan 8.190 nan 0.000 0.426 79 F N 4.331 124.408 119.950 0.211 0.000 2.532 79 F HA 0.764 5.294 4.527 0.005 0.000 0.321 79 F C -0.357 175.364 175.800 -0.132 0.000 1.089 79 F CA -0.873 57.173 58.000 0.077 0.000 0.926 79 F CB 1.853 40.858 39.000 0.008 0.000 1.168 79 F HN 0.335 nan 8.300 nan 0.000 0.459 80 L N 3.091 124.125 121.223 -0.314 0.000 2.341 80 L HA 0.706 5.050 4.340 0.006 0.000 0.278 80 L C -1.257 175.395 176.870 -0.363 0.000 1.005 80 L CA -0.485 53.968 54.840 -0.644 0.000 0.818 80 L CB 1.301 42.436 42.059 -1.541 0.000 1.259 80 L HN 0.486 nan 8.230 nan 0.000 0.418 81 K N 5.157 125.418 120.400 -0.231 0.000 2.270 81 K HA 0.729 5.052 4.320 0.006 0.000 0.255 81 K C -1.139 175.356 176.600 -0.175 0.000 0.936 81 K CA -0.138 56.044 56.287 -0.175 0.000 0.809 81 K CB 1.986 34.421 32.500 -0.109 0.000 1.131 81 K HN 0.638 nan 8.250 nan 0.000 0.427 82 M N 2.067 121.562 119.600 -0.174 0.000 2.464 82 M HA 0.440 4.923 4.480 0.006 0.000 0.308 82 M C -1.013 175.216 176.300 -0.118 0.000 1.127 82 M CA -0.838 54.372 55.300 -0.150 0.000 0.913 82 M CB 2.171 34.668 32.600 -0.172 0.000 1.689 82 M HN 0.557 nan 8.290 nan 0.000 0.445 83 N N -0.236 118.405 118.700 -0.097 0.000 2.362 83 N HA 0.490 5.234 4.740 0.006 0.000 0.299 83 N C -0.886 174.596 175.510 -0.046 0.000 1.170 83 N CA -0.452 52.557 53.050 -0.067 0.000 0.825 83 N CB 1.655 40.108 38.487 -0.057 0.000 1.299 83 N HN 0.730 nan 8.380 nan 0.000 0.502 84 S N -0.805 114.887 115.700 -0.012 0.000 3.405 84 S HA -0.221 4.252 4.470 0.006 0.000 0.373 84 S C -0.145 174.501 174.600 0.077 0.000 0.939 84 S CA 0.059 58.284 58.200 0.042 0.000 1.295 84 S CB -2.163 61.079 63.200 0.070 0.000 0.919 84 S HN 0.481 nan 8.310 nan 0.000 0.535 85 L N 2.243 123.487 121.223 0.035 0.000 2.485 85 L HA 0.319 4.662 4.340 0.006 0.000 0.275 85 L C 1.394 178.380 176.870 0.194 0.000 1.207 85 L CA 0.113 54.968 54.840 0.026 0.000 0.855 85 L CB 0.209 42.262 42.059 -0.010 0.000 1.114 85 L HN 0.583 nan 8.230 nan 0.000 0.485 86 H N -0.452 118.628 119.070 0.017 0.000 2.567 86 H HA 0.124 4.683 4.556 0.005 0.000 0.345 86 H C 0.754 176.100 175.328 0.029 0.000 1.169 86 H CA -0.358 55.703 56.048 0.022 0.000 1.227 86 H CB 1.679 31.458 29.762 0.029 0.000 1.607 86 H HN 0.711 nan 8.280 nan 0.000 0.534 87 T N -2.028 112.623 114.554 0.163 0.000 3.007 87 T HA -0.178 4.175 4.350 0.006 0.000 0.270 87 T C 1.029 175.791 174.700 0.102 0.000 1.107 87 T CA 1.449 63.609 62.100 0.100 0.000 1.118 87 T CB -0.462 68.444 68.868 0.063 0.000 0.889 87 T HN 0.737 nan 8.240 nan 0.000 0.506 88 D N 0.136 120.617 120.400 0.134 0.000 2.340 88 D HA 0.016 4.659 4.640 0.006 0.000 0.220 88 D C 1.117 177.479 176.300 0.104 0.000 1.039 88 D CA -0.063 54.004 54.000 0.112 0.000 0.866 88 D CB -0.182 40.691 40.800 0.122 0.000 0.913 88 D HN 0.242 nan 8.370 nan 0.000 0.523 89 D N 0.237 120.701 120.400 0.107 0.000 2.340 89 D HA -0.010 4.634 4.640 0.006 0.000 0.220 89 D C 0.035 176.442 176.300 0.178 0.000 1.039 89 D CA 0.305 54.374 54.000 0.115 0.000 0.866 89 D CB 0.162 41.004 40.800 0.070 0.000 0.913 89 D HN 0.148 nan 8.370 nan 0.000 0.523 90 T N 1.440 116.070 114.554 0.128 0.000 2.871 90 T HA 0.383 4.737 4.350 0.006 0.000 0.296 90 T C 0.237 175.003 174.700 0.111 0.000 0.998 90 T CA 0.158 62.335 62.100 0.128 0.000 1.162 90 T CB 0.821 69.738 68.868 0.082 0.000 0.947 90 T HN 0.172 nan 8.240 nan 0.000 0.536 91 A N 3.551 126.459 122.820 0.146 0.000 2.490 91 A HA 0.679 5.002 4.320 0.006 0.000 0.292 91 A C -0.979 176.616 177.584 0.018 0.000 1.047 91 A CA -1.015 51.012 52.037 -0.016 0.000 0.632 91 A CB 1.058 19.882 19.000 -0.293 0.000 1.323 91 A HN 0.723 nan 8.150 nan 0.000 0.448 92 R N 0.379 120.823 120.500 -0.095 0.000 2.294 92 R HA 0.630 4.973 4.340 0.006 0.000 0.319 92 R C -1.844 174.321 176.300 -0.225 0.000 0.984 92 R CA -0.217 55.831 56.100 -0.086 0.000 0.861 92 R CB 0.492 30.712 30.300 -0.134 0.000 1.104 92 R HN 0.621 nan 8.270 nan 0.000 0.451 93 Y N 3.833 124.071 120.300 -0.104 0.000 2.330 93 Y HA 0.351 4.904 4.550 0.006 0.000 0.336 93 Y C -0.706 175.197 175.900 0.005 0.000 1.036 93 Y CA -0.223 57.911 58.100 0.057 0.000 1.125 93 Y CB 1.213 39.760 38.460 0.145 0.000 1.194 93 Y HN 0.476 nan 8.280 nan 0.000 0.469 94 Y N 1.038 121.549 120.300 0.352 0.000 2.598 94 Y HA 0.656 5.209 4.550 0.005 0.000 0.340 94 Y C -0.117 175.723 175.900 -0.100 0.000 1.038 94 Y CA -1.533 56.682 58.100 0.192 0.000 1.100 94 Y CB 1.514 40.145 38.460 0.286 0.000 1.281 94 Y HN 0.681 nan 8.280 nan 0.000 0.488 95 c N 0.280 118.748 118.600 -0.220 0.000 2.561 95 c HA 1.036 5.610 4.570 0.006 0.000 0.319 95 c C -0.412 173.385 174.090 -0.489 0.000 1.198 95 c CA -0.921 54.938 56.329 -0.784 0.000 1.665 95 c CB 0.568 42.338 42.510 -1.234 0.000 2.258 95 c HN 1.062 nan 8.230 nan 0.000 0.493 96 A N 2.357 124.798 122.820 -0.633 0.000 2.549 96 A HA 0.824 5.148 4.320 0.006 0.000 0.297 96 A C -0.770 176.503 177.584 -0.519 0.000 1.061 96 A CA -0.599 51.033 52.037 -0.675 0.000 0.690 96 A CB 1.171 19.340 19.000 -1.385 0.000 1.287 96 A HN 1.064 nan 8.150 nan 0.000 0.402 97 R N 1.210 121.468 120.500 -0.403 0.000 2.340 97 R HA 0.352 4.696 4.340 0.006 0.000 0.300 97 R C -0.445 175.659 176.300 -0.326 0.000 1.069 97 R CA -0.072 55.812 56.100 -0.360 0.000 0.984 97 R CB 0.655 30.641 30.300 -0.523 0.000 1.003 97 R HN 0.802 nan 8.270 nan 0.000 0.459 98 E N 4.487 124.536 120.200 -0.251 0.000 2.113 98 E HA 0.159 4.513 4.350 0.006 0.000 0.273 98 E C -1.175 175.366 176.600 -0.099 0.000 0.924 98 E CA -0.739 55.531 56.400 -0.217 0.000 0.764 98 E CB 0.929 30.456 29.700 -0.287 0.000 1.104 98 E HN 0.504 nan 8.360 nan 0.000 0.406 99 R N 4.068 124.526 120.500 -0.070 0.000 2.480 99 R HA 0.163 4.506 4.340 0.006 0.000 0.306 99 R C -0.674 175.577 176.300 -0.082 0.000 0.958 99 R CA -0.350 55.775 56.100 0.041 0.000 0.861 99 R CB 0.905 31.275 30.300 0.116 0.000 1.171 99 R HN 0.561 nan 8.270 nan 0.000 0.445 100 D N 3.877 124.183 120.400 -0.157 0.000 2.702 100 D HA -0.274 4.369 4.640 0.006 0.000 0.233 100 D C -1.098 175.199 176.300 -0.005 0.000 1.164 100 D CA 1.928 55.865 54.000 -0.105 0.000 0.638 100 D CB -0.734 40.082 40.800 0.027 0.000 1.041 100 D HN 0.773 nan 8.370 nan 0.000 0.422 101 Y N -3.029 117.269 120.300 -0.004 0.000 4.134 101 Y HA -0.345 4.209 4.550 0.007 0.000 0.234 101 Y C 0.979 176.858 175.900 -0.034 0.000 1.200 101 Y CA 1.165 59.254 58.100 -0.018 0.000 1.958 101 Y CB -1.860 36.604 38.460 0.005 0.000 1.605 101 Y HN 0.530 nan 8.280 nan 0.000 0.690 102 R N -0.611 119.891 120.500 0.003 0.000 2.680 102 R HA 0.688 5.031 4.340 0.006 0.000 0.269 102 R C -1.230 175.027 176.300 -0.072 0.000 1.026 102 R CA -1.167 54.930 56.100 -0.005 0.000 0.889 102 R CB 0.959 31.263 30.300 0.007 0.000 1.241 102 R HN 0.217 nan 8.270 nan 0.000 0.463 103 L N 3.531 124.719 121.223 -0.059 0.000 2.358 103 L HA 0.153 4.496 4.340 0.006 0.000 0.274 103 L C 0.718 177.556 176.870 -0.054 0.000 1.136 103 L CA -0.408 54.326 54.840 -0.177 0.000 0.970 103 L CB 0.709 42.560 42.059 -0.346 0.000 1.314 103 L HN 0.783 nan 8.230 nan 0.000 0.427 104 D N 1.088 121.398 120.400 -0.150 0.000 2.194 104 D HA -0.162 4.481 4.640 0.006 0.000 0.204 104 D C 0.019 176.070 176.300 -0.414 0.000 0.964 104 D CA 1.097 54.947 54.000 -0.250 0.000 0.846 104 D CB 0.066 40.675 40.800 -0.318 0.000 0.962 104 D HN 0.205 nan 8.370 nan 0.000 0.490 105 Y N -1.139 119.112 120.300 -0.081 0.000 2.361 105 Y HA 0.435 4.989 4.550 0.006 0.000 0.337 105 Y C -0.732 175.162 175.900 -0.009 0.000 0.965 105 Y CA -1.199 56.896 58.100 -0.008 0.000 1.091 105 Y CB 1.335 39.717 38.460 -0.130 0.000 1.182 105 Y HN -0.202 nan 8.280 nan 0.000 0.450 106 W N 1.077 122.402 121.300 0.041 0.000 2.736 106 W HA 0.734 5.396 4.660 0.003 0.000 0.355 106 W C 0.448 177.006 176.519 0.065 0.000 1.102 106 W CA -0.999 56.346 57.345 0.000 0.000 1.164 106 W CB 1.265 30.678 29.460 -0.078 0.000 1.422 106 W HN 0.659 nan 8.180 nan 0.000 0.572 107 G N 0.199 109.201 108.800 0.338 0.000 2.537 107 G HA2 0.193 4.156 3.960 0.006 0.000 0.297 107 G HA3 0.193 4.156 3.960 0.006 0.000 0.297 107 G C 0.147 175.260 174.900 0.355 0.000 1.310 107 G CA -0.314 44.935 45.100 0.248 0.000 1.027 107 G HN 0.396 nan 8.290 nan 0.000 0.505 108 Q N -0.514 119.423 119.800 0.229 0.000 2.425 108 Q HA 0.206 4.549 4.340 0.006 0.000 0.204 108 Q C 1.254 177.328 176.000 0.123 0.000 0.933 108 Q CA 0.780 56.712 55.803 0.214 0.000 0.939 108 Q CB 0.185 28.992 28.738 0.114 0.000 1.044 108 Q HN 1.112 nan 8.270 nan 0.000 0.513 109 G N 0.569 109.369 108.800 -0.000 0.000 2.758 109 G HA2 -0.203 3.760 3.960 0.006 0.000 0.686 109 G HA3 -0.203 3.760 3.960 0.006 0.000 0.686 109 G C -0.671 174.142 174.900 -0.145 0.000 1.389 109 G CA -0.041 44.834 45.100 -0.375 0.000 0.845 109 G HN 0.151 nan 8.290 nan 0.000 0.572 110 T N -0.016 114.488 114.554 -0.083 0.000 2.886 110 T HA 0.672 5.026 4.350 0.006 0.000 0.292 110 T C 0.241 174.972 174.700 0.051 0.000 1.012 110 T CA 0.441 62.547 62.100 0.011 0.000 0.982 110 T CB 1.245 70.148 68.868 0.059 0.000 1.018 110 T HN 1.022 nan 8.240 nan 0.000 0.451 111 T N 5.227 119.804 114.554 0.038 0.000 2.737 111 T HA 0.426 4.779 4.350 0.006 0.000 0.296 111 T C -0.262 174.493 174.700 0.091 0.000 0.922 111 T CA -0.272 61.867 62.100 0.066 0.000 1.079 111 T CB 0.127 69.015 68.868 0.034 0.000 0.892 111 T HN 0.470 nan 8.240 nan 0.000 0.514 112 L N 4.459 125.779 121.223 0.162 0.000 2.296 112 L HA 0.574 4.918 4.340 0.006 0.000 0.286 112 L C -0.152 176.779 176.870 0.102 0.000 1.023 112 L CA 0.077 54.977 54.840 0.101 0.000 0.812 112 L CB 1.590 43.684 42.059 0.058 0.000 1.223 112 L HN 0.494 nan 8.230 nan 0.000 0.421 113 T N 4.404 118.991 114.554 0.055 0.000 2.807 113 T HA 0.509 4.863 4.350 0.006 0.000 0.279 113 T C -0.760 173.963 174.700 0.038 0.000 0.993 113 T CA -0.370 61.761 62.100 0.052 0.000 0.970 113 T CB 1.516 70.406 68.868 0.037 0.000 0.950 113 T HN 0.331 nan 8.240 nan 0.000 0.441 114 V N 4.298 124.239 119.914 0.046 0.000 2.333 114 V HA 0.286 4.409 4.120 0.006 0.000 0.274 114 V C 1.076 177.190 176.094 0.033 0.000 1.028 114 V CA -0.315 62.007 62.300 0.037 0.000 0.851 114 V CB 0.581 32.434 31.823 0.051 0.000 1.000 114 V HN 1.108 nan 8.190 nan 0.000 0.456 115 S N 4.214 119.928 115.700 0.023 0.000 2.479 115 S HA 0.570 5.043 4.470 0.006 0.000 0.157 115 S C 0.600 175.211 174.600 0.018 0.000 1.101 115 S CA 0.450 58.661 58.200 0.019 0.000 1.696 115 S CB 0.654 63.862 63.200 0.013 0.000 0.580 115 S HN 0.976 nan 8.310 nan 0.000 0.407 116 S N 0.000 115.707 115.700 0.012 0.000 2.498 116 S HA 0.000 4.473 4.470 0.006 0.000 0.327 116 S CA 0.000 58.206 58.200 0.010 0.000 1.107 116 S CB 0.000 63.206 63.200 0.010 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517