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 1g7h_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 0.000 175.920 176.000 -0.134 0.000 1.003 1 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 1 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 2 V N 3.657 123.402 119.914 -0.281 0.000 2.470 2 V HA 0.304 4.428 4.120 0.007 0.000 0.276 2 V C -0.020 175.932 176.094 -0.237 0.000 1.040 2 V CA 0.299 62.392 62.300 -0.346 0.000 1.008 2 V CB 0.933 32.186 31.823 -0.951 0.000 0.990 2 V HN 0.641 nan 8.190 nan 0.000 0.477 3 Q N 5.185 124.951 119.800 -0.057 0.000 2.359 3 Q HA 0.630 4.974 4.340 0.007 0.000 0.274 3 Q C -1.561 174.457 176.000 0.031 0.000 1.074 3 Q CA -0.762 55.031 55.803 -0.016 0.000 0.810 3 Q CB 3.104 31.825 28.738 -0.029 0.000 1.342 3 Q HN 0.528 nan 8.270 nan 0.000 0.427 4 L N 1.870 123.121 121.223 0.047 0.000 2.381 4 L HA 0.414 4.758 4.340 0.007 0.000 0.274 4 L C -0.570 176.321 176.870 0.035 0.000 0.988 4 L CA -0.163 54.694 54.840 0.029 0.000 0.824 4 L CB 2.028 44.104 42.059 0.029 0.000 1.263 4 L HN 0.413 nan 8.230 nan 0.000 0.410 5 Q N 2.602 122.410 119.800 0.013 0.000 2.310 5 Q HA 0.471 4.815 4.340 0.007 0.000 0.270 5 Q C -1.151 174.882 176.000 0.055 0.000 1.025 5 Q CA -0.859 54.968 55.803 0.040 0.000 0.772 5 Q CB 2.737 31.491 28.738 0.027 0.000 1.253 5 Q HN 0.462 nan 8.270 nan 0.000 0.450 6 E N 0.878 121.135 120.200 0.094 0.000 2.283 6 E HA 0.474 4.828 4.350 0.007 0.000 0.271 6 E C -0.872 175.799 176.600 0.119 0.000 1.031 6 E CA -0.248 56.243 56.400 0.152 0.000 0.868 6 E CB 1.413 31.246 29.700 0.221 0.000 1.094 6 E HN 0.270 nan 8.360 nan 0.000 0.401 7 S N 0.496 116.274 115.700 0.130 0.000 2.619 7 S HA 0.776 5.250 4.470 0.007 0.000 0.280 7 S C -0.552 174.092 174.600 0.074 0.000 1.150 7 S CA -0.765 57.486 58.200 0.086 0.000 0.978 7 S CB 1.678 64.926 63.200 0.079 0.000 1.041 7 S HN 0.613 nan 8.310 nan 0.000 0.485 8 G N 1.899 110.719 108.800 0.034 0.000 2.766 8 G HA2 0.696 4.660 3.960 0.007 0.000 0.288 8 G HA3 0.696 4.660 3.960 0.007 0.000 0.288 8 G C -2.152 172.733 174.900 -0.024 0.000 1.408 8 G CA -1.117 43.975 45.100 -0.014 0.000 0.852 8 G HN 0.469 nan 8.290 nan 0.000 0.487 9 P HA 0.101 nan 4.420 nan 0.000 0.225 9 P C 1.462 178.741 177.300 -0.035 0.000 1.156 9 P CA 1.576 64.650 63.100 -0.043 0.000 0.787 9 P CB 0.528 32.191 31.700 -0.061 0.000 0.802 10 G N 0.480 109.256 108.800 -0.040 0.000 3.329 10 G HA2 -0.276 3.688 3.960 0.007 0.000 0.220 10 G HA3 -0.276 3.688 3.960 0.007 0.000 0.220 10 G C -0.275 174.612 174.900 -0.023 0.000 1.358 10 G CA 0.265 45.352 45.100 -0.022 0.000 0.856 10 G HN 0.600 nan 8.290 nan 0.000 0.551 11 L N 0.829 122.037 121.223 -0.026 0.000 2.431 11 L HA 0.830 5.174 4.340 0.007 0.000 0.266 11 L C -0.063 176.789 176.870 -0.031 0.000 0.978 11 L CA -0.361 54.466 54.840 -0.021 0.000 0.822 11 L CB 2.329 44.381 42.059 -0.011 0.000 1.310 11 L HN 1.352 nan 8.230 nan 0.000 0.409 12 V N 1.203 121.098 119.914 -0.031 0.000 3.206 12 V HA 1.059 5.183 4.120 0.007 0.000 0.305 12 V C -0.696 175.385 176.094 -0.023 0.000 1.257 12 V CA -0.248 62.031 62.300 -0.035 0.000 1.057 12 V CB 1.185 32.975 31.823 -0.054 0.000 1.075 12 V HN 1.152 nan 8.190 nan 0.000 0.443 13 A N 1.214 124.019 122.820 -0.024 0.000 2.354 13 A HA 0.958 5.282 4.320 0.007 0.000 0.321 13 A C -2.224 175.346 177.584 -0.023 0.000 1.125 13 A CA -2.059 49.966 52.037 -0.019 0.000 0.799 13 A CB 1.494 20.482 19.000 -0.020 0.000 1.293 13 A HN 0.692 nan 8.150 nan 0.000 0.452 14 P HA -0.092 nan 4.420 nan 0.000 0.224 14 P C 0.977 178.252 177.300 -0.042 0.000 1.142 14 P CA 1.705 64.783 63.100 -0.037 0.000 0.778 14 P CB 0.283 31.951 31.700 -0.054 0.000 0.764 15 S N -2.246 113.432 115.700 -0.036 0.000 2.517 15 S HA 0.091 4.566 4.470 0.007 0.000 0.214 15 S C 0.820 175.400 174.600 -0.035 0.000 0.991 15 S CA 0.195 58.374 58.200 -0.036 0.000 0.906 15 S CB -0.122 63.059 63.200 -0.031 0.000 0.789 15 S HN 0.286 nan 8.310 nan 0.000 0.513 16 Q N 0.415 120.193 119.800 -0.036 0.000 2.427 16 Q HA 0.591 4.935 4.340 0.007 0.000 0.232 16 Q C 0.182 176.155 176.000 -0.045 0.000 1.018 16 Q CA -0.591 55.188 55.803 -0.040 0.000 0.965 16 Q CB 0.696 29.409 28.738 -0.042 0.000 1.232 16 Q HN -0.009 nan 8.270 nan 0.000 0.510 17 S N -0.483 115.185 115.700 -0.054 0.000 2.397 17 S HA 0.709 5.183 4.470 0.007 0.000 0.261 17 S C -1.191 173.358 174.600 -0.084 0.000 1.151 17 S CA -0.496 57.665 58.200 -0.065 0.000 1.022 17 S CB 0.423 63.582 63.200 -0.068 0.000 1.187 17 S HN 0.428 nan 8.310 nan 0.000 0.473 18 L N 0.834 121.993 121.223 -0.107 0.000 3.055 18 L HA 0.453 4.797 4.340 0.007 0.000 0.261 18 L C -1.406 175.365 176.870 -0.165 0.000 0.939 18 L CA 0.101 54.854 54.840 -0.146 0.000 1.091 18 L CB 1.292 43.237 42.059 -0.189 0.000 1.690 18 L HN 0.440 nan 8.230 nan 0.000 0.520 19 S N 5.923 121.537 115.700 -0.144 0.000 2.596 19 S HA 0.798 5.272 4.470 0.007 0.000 0.318 19 S C -0.577 173.956 174.600 -0.113 0.000 1.097 19 S CA -0.511 57.613 58.200 -0.126 0.000 1.080 19 S CB 0.510 63.657 63.200 -0.088 0.000 0.991 19 S HN 0.556 nan 8.310 nan 0.000 0.471 20 I N 3.606 124.069 120.570 -0.179 0.000 2.498 20 I HA 0.386 4.560 4.170 0.007 0.000 0.301 20 I C 0.221 176.400 176.117 0.103 0.000 0.984 20 I CA -0.579 60.661 61.300 -0.100 0.000 1.204 20 I CB 2.241 40.103 38.000 -0.229 0.000 1.362 20 I HN 0.438 nan 8.210 nan 0.000 0.471 21 T N 3.850 118.544 114.554 0.233 0.000 2.855 21 T HA 0.261 4.615 4.350 0.007 0.000 0.281 21 T C -0.989 173.894 174.700 0.304 0.000 1.007 21 T CA -0.350 61.935 62.100 0.308 0.000 1.009 21 T CB 1.347 70.378 68.868 0.272 0.000 0.983 21 T HN 0.637 nan 8.240 nan 0.000 0.455 22 c N 4.179 122.905 118.600 0.209 0.000 2.335 22 c HA 0.575 5.150 4.570 0.007 0.000 0.318 22 c C 0.252 174.286 174.090 -0.094 0.000 1.150 22 c CA -0.400 55.948 56.329 0.032 0.000 1.466 22 c CB -1.168 41.222 42.510 -0.201 0.000 2.024 22 c HN 0.913 nan 8.230 nan 0.000 0.429 23 T N 5.974 120.491 114.554 -0.061 0.000 2.738 23 T HA 0.426 4.780 4.350 0.007 0.000 0.298 23 T C 0.227 174.852 174.700 -0.126 0.000 0.962 23 T CA -0.184 61.860 62.100 -0.094 0.000 0.972 23 T CB 0.548 69.390 68.868 -0.042 0.000 0.928 23 T HN 0.877 nan 8.240 nan 0.000 0.474 24 V N 1.679 121.462 119.914 -0.218 0.000 2.834 24 V HA 0.992 5.116 4.120 0.007 0.000 0.313 24 V C -0.144 175.729 176.094 -0.369 0.000 1.060 24 V CA -0.808 61.306 62.300 -0.309 0.000 0.989 24 V CB 1.755 33.242 31.823 -0.560 0.000 1.041 24 V HN 0.913 nan 8.190 nan 0.000 0.459 25 S N 0.825 116.320 115.700 -0.341 0.000 2.537 25 S HA 0.790 5.264 4.470 0.007 0.000 0.270 25 S C 0.355 174.848 174.600 -0.179 0.000 1.142 25 S CA 0.195 58.232 58.200 -0.271 0.000 0.870 25 S CB 1.160 64.273 63.200 -0.146 0.000 1.112 25 S HN 2.774 nan 8.310 nan 0.000 0.466 26 G N 0.555 109.271 108.800 -0.141 0.000 2.176 26 G HA2 0.010 3.974 3.960 0.007 0.000 0.232 26 G HA3 0.010 3.974 3.960 0.007 0.000 0.232 26 G C -0.212 174.737 174.900 0.082 0.000 0.986 26 G CA 0.416 45.498 45.100 -0.031 0.000 0.643 26 G HN 2.139 nan 8.290 nan 0.000 0.522 27 F N -1.165 118.687 119.950 -0.162 0.000 2.744 27 F HA 0.793 5.324 4.527 0.007 0.000 0.311 27 F C -0.512 175.254 175.800 -0.057 0.000 1.144 27 F CA -0.966 56.947 58.000 -0.144 0.000 0.938 27 F CB 0.881 39.644 39.000 -0.394 0.000 1.292 27 F HN 0.391 nan 8.300 nan 0.000 0.444 28 S N 1.592 117.398 115.700 0.176 0.000 2.562 28 S HA 0.485 4.959 4.470 0.007 0.000 0.275 28 S C 0.657 175.410 174.600 0.254 0.000 1.281 28 S CA -0.747 57.511 58.200 0.097 0.000 1.045 28 S CB 0.865 64.145 63.200 0.133 0.000 0.962 28 S HN 0.803 nan 8.310 nan 0.000 0.503 29 L N 3.579 124.842 121.223 0.068 0.000 2.376 29 L HA -0.017 4.327 4.340 0.007 0.000 0.219 29 L C 2.611 179.575 176.870 0.157 0.000 1.133 29 L CA 1.260 56.176 54.840 0.126 0.000 0.816 29 L CB -0.747 41.313 42.059 0.002 0.000 0.933 29 L HN 0.880 nan 8.230 nan 0.000 0.449 30 T N -4.282 110.347 114.554 0.125 0.000 2.995 30 T HA -0.039 4.315 4.350 0.007 0.000 0.269 30 T C 1.648 176.395 174.700 0.078 0.000 1.091 30 T CA 0.938 63.093 62.100 0.091 0.000 1.128 30 T CB -0.173 68.733 68.868 0.063 0.000 0.891 30 T HN 0.351 nan 8.240 nan 0.000 0.492 31 G N -0.780 108.089 108.800 0.116 0.000 3.126 31 G HA2 0.431 4.395 3.960 0.007 0.000 0.224 31 G HA3 0.431 4.395 3.960 0.007 0.000 0.224 31 G C -0.425 174.196 174.900 -0.465 0.000 1.142 31 G CA -0.377 44.648 45.100 -0.124 0.000 0.759 31 G HN 0.518 nan 8.290 nan 0.000 0.550 32 Y N -1.135 119.221 120.300 0.093 0.000 2.562 32 Y HA 0.589 5.143 4.550 0.007 0.000 0.345 32 Y C 0.604 176.497 175.900 -0.011 0.000 1.045 32 Y CA -1.252 56.856 58.100 0.014 0.000 1.028 32 Y CB 1.324 39.745 38.460 -0.066 0.000 1.297 32 Y HN 0.082 nan 8.280 nan 0.000 0.463 33 G N 0.488 109.292 108.800 0.006 0.000 2.504 33 G HA2 0.538 4.503 3.960 0.007 0.000 0.288 33 G HA3 0.538 4.503 3.960 0.007 0.000 0.288 33 G C -1.442 173.352 174.900 -0.176 0.000 1.182 33 G CA -0.539 44.454 45.100 -0.177 0.000 0.894 33 G HN 0.414 nan 8.290 nan 0.000 0.521 34 V N 1.747 121.523 119.914 -0.230 0.000 2.531 34 V HA 0.309 4.434 4.120 0.007 0.000 0.301 34 V C -0.156 175.709 176.094 -0.382 0.000 1.034 34 V CA -0.981 61.140 62.300 -0.298 0.000 0.865 34 V CB 1.446 33.103 31.823 -0.276 0.000 0.995 34 V HN 0.770 nan 8.190 nan 0.000 0.424 35 N N 2.697 121.141 118.700 -0.426 0.000 2.489 35 N HA 0.521 5.265 4.740 0.007 0.000 0.284 35 N C -1.478 173.738 175.510 -0.490 0.000 1.158 35 N CA -0.563 52.283 53.050 -0.340 0.000 0.965 35 N CB 2.001 40.383 38.487 -0.175 0.000 1.195 35 N HN 0.538 nan 8.380 nan 0.000 0.506 36 W N 0.760 121.871 121.300 -0.314 0.000 2.656 36 W HA 0.533 5.197 4.660 0.007 0.000 0.327 36 W C -0.806 175.560 176.519 -0.254 0.000 1.041 36 W CA -0.532 56.692 57.345 -0.202 0.000 1.229 36 W CB 1.466 30.837 29.460 -0.148 0.000 1.397 36 W HN -0.009 nan 8.180 nan 0.000 0.479 37 V N 3.944 123.976 119.914 0.197 0.000 2.925 37 V HA 0.633 4.757 4.120 0.007 0.000 0.311 37 V C -0.386 175.842 176.094 0.224 0.000 1.104 37 V CA -1.300 61.108 62.300 0.180 0.000 0.954 37 V CB 2.160 34.153 31.823 0.283 0.000 1.022 37 V HN 0.601 nan 8.190 nan 0.000 0.427 38 R N 2.568 123.104 120.500 0.059 0.000 2.867 38 R HA 0.814 5.158 4.340 0.007 0.000 0.268 38 R C -1.239 175.060 176.300 -0.002 0.000 1.014 38 R CA -0.953 55.056 56.100 -0.152 0.000 0.946 38 R CB 2.418 32.247 30.300 -0.785 0.000 1.208 38 R HN 0.632 nan 8.270 nan 0.000 0.477 39 Q N 1.766 121.553 119.800 -0.021 0.000 2.414 39 Q HA 0.401 4.745 4.340 0.007 0.000 0.256 39 Q C -2.602 173.395 176.000 -0.005 0.000 0.974 39 Q CA -2.107 53.725 55.803 0.048 0.000 0.723 39 Q CB 2.506 31.349 28.738 0.175 0.000 1.281 39 Q HN 0.445 nan 8.270 nan 0.000 0.470 40 P HA 0.120 nan 4.420 nan 0.000 0.269 40 P C -2.564 174.746 177.300 0.017 0.000 1.215 40 P CA -0.999 62.103 63.100 0.004 0.000 0.780 40 P CB 0.183 31.888 31.700 0.009 0.000 0.898 41 P HA -0.039 nan 4.420 nan 0.000 0.258 41 P C 0.905 178.217 177.300 0.020 0.000 1.172 41 P CA 1.698 64.811 63.100 0.022 0.000 0.762 41 P CB -0.263 31.451 31.700 0.023 0.000 0.764 42 G N 1.498 110.309 108.800 0.019 0.000 2.233 42 G HA2 -0.288 3.676 3.960 0.007 0.000 0.270 42 G HA3 -0.288 3.676 3.960 0.007 0.000 0.270 42 G C 0.299 175.209 174.900 0.016 0.000 1.011 42 G CA 0.508 45.618 45.100 0.016 0.000 0.762 42 G HN 0.468 nan 8.290 nan 0.000 0.511 43 K N -0.668 119.744 120.400 0.020 0.000 2.312 43 K HA 0.783 5.107 4.320 0.007 0.000 0.236 43 K C 1.145 177.759 176.600 0.024 0.000 1.079 43 K CA 0.206 56.505 56.287 0.020 0.000 0.900 43 K CB 0.734 33.247 32.500 0.021 0.000 1.297 43 K HN 0.347 nan 8.250 nan 0.000 0.498 44 G N -0.162 108.654 108.800 0.026 0.000 2.525 44 G HA2 0.439 4.403 3.960 0.007 0.000 0.287 44 G HA3 0.439 4.403 3.960 0.007 0.000 0.287 44 G C -0.721 174.208 174.900 0.049 0.000 1.350 44 G CA -0.702 44.416 45.100 0.029 0.000 1.039 44 G HN 0.345 nan 8.290 nan 0.000 0.513 45 L N -0.176 121.083 121.223 0.061 0.000 2.371 45 L HA 0.442 4.787 4.340 0.007 0.000 0.272 45 L C 0.308 177.253 176.870 0.125 0.000 1.124 45 L CA -0.240 54.664 54.840 0.107 0.000 0.816 45 L CB 1.310 43.444 42.059 0.126 0.000 1.129 45 L HN 0.612 nan 8.230 nan 0.000 0.448 46 E N 1.834 122.117 120.200 0.137 0.000 2.246 46 E HA 0.173 4.527 4.350 0.007 0.000 0.266 46 E C -1.731 174.982 176.600 0.189 0.000 0.880 46 E CA -0.795 55.691 56.400 0.142 0.000 0.762 46 E CB 1.382 31.124 29.700 0.070 0.000 1.180 46 E HN 0.471 nan 8.360 nan 0.000 0.416 47 W N 6.470 127.813 121.300 0.072 0.000 2.287 47 W HA 0.257 4.920 4.660 0.005 0.000 0.313 47 W C -0.256 176.319 176.519 0.093 0.000 1.267 47 W CA -0.246 57.146 57.345 0.077 0.000 1.201 47 W CB 0.694 30.188 29.460 0.056 0.000 1.196 47 W HN 0.688 nan 8.180 nan 0.000 0.536 48 L N 4.857 125.752 121.223 -0.547 0.000 2.349 48 L HA 0.525 4.870 4.340 0.007 0.000 0.200 48 L C 1.281 177.709 176.870 -0.737 0.000 1.064 48 L CA 0.666 55.257 54.840 -0.415 0.000 0.821 48 L CB -0.624 41.338 42.059 -0.162 0.000 1.027 48 L HN 0.626 nan 8.230 nan 0.000 0.476 49 G N -0.094 107.874 108.800 -1.387 0.000 2.317 49 G HA2 0.447 4.411 3.960 0.007 0.000 0.293 49 G HA3 0.447 4.411 3.960 0.007 0.000 0.293 49 G C -1.581 172.872 174.900 -0.746 0.000 1.287 49 G CA -0.196 44.150 45.100 -1.257 0.000 0.850 49 G HN 0.014 nan 8.290 nan 0.000 0.515 50 M N -1.299 118.078 119.600 -0.372 0.000 2.732 50 M HA 0.816 5.300 4.480 0.007 0.000 0.272 50 M C -2.056 174.099 176.300 -0.241 0.000 1.203 50 M CA -1.024 54.145 55.300 -0.217 0.000 0.841 50 M CB 2.351 34.852 32.600 -0.166 0.000 1.685 50 M HN 0.867 nan 8.290 nan 0.000 0.492 51 I N 1.585 122.026 120.570 -0.215 0.000 2.466 51 I HA 0.579 4.753 4.170 0.007 0.000 0.289 51 I C -1.506 174.498 176.117 -0.188 0.000 1.026 51 I CA -0.373 60.858 61.300 -0.115 0.000 1.078 51 I CB 1.448 39.454 38.000 0.011 0.000 1.249 51 I HN 0.891 nan 8.210 nan 0.000 0.429 52 W N 4.745 126.048 121.300 0.004 0.000 2.030 52 W HA 0.379 5.043 4.660 0.006 0.000 0.360 52 W C 1.712 178.236 176.519 0.009 0.000 1.370 52 W CA 0.303 57.645 57.345 -0.005 0.000 1.433 52 W CB 0.366 29.821 29.460 -0.008 0.000 1.204 52 W HN 0.636 nan 8.180 nan 0.000 0.649 53 G N 0.305 109.265 108.800 0.266 0.000 2.450 53 G HA2 -0.307 3.657 3.960 0.007 0.000 0.220 53 G HA3 -0.307 3.657 3.960 0.007 0.000 0.220 53 G C 0.935 175.921 174.900 0.143 0.000 1.130 53 G CA 1.363 46.559 45.100 0.160 0.000 0.760 53 G HN 0.614 nan 8.290 nan 0.000 0.557 54 D N -0.861 119.642 120.400 0.172 0.000 2.349 54 D HA 0.227 4.871 4.640 0.007 0.000 0.224 54 D C 1.731 178.104 176.300 0.122 0.000 1.029 54 D CA 0.723 54.791 54.000 0.113 0.000 0.879 54 D CB -0.475 40.367 40.800 0.069 0.000 0.906 54 D HN 0.495 nan 8.370 nan 0.000 0.528 55 G N -0.255 108.642 108.800 0.160 0.000 2.175 55 G HA2 -0.303 3.661 3.960 0.007 0.000 0.244 55 G HA3 -0.303 3.661 3.960 0.007 0.000 0.244 55 G C 0.045 175.046 174.900 0.168 0.000 0.982 55 G CA -0.065 45.120 45.100 0.143 0.000 0.641 55 G HN 0.497 nan 8.290 nan 0.000 0.527 56 N N 0.983 119.814 118.700 0.218 0.000 2.444 56 N HA 0.548 5.292 4.740 0.007 0.000 0.255 56 N C 0.358 176.054 175.510 0.310 0.000 1.255 56 N CA 1.081 54.271 53.050 0.233 0.000 0.933 56 N CB 0.721 39.312 38.487 0.173 0.000 1.143 56 N HN 0.477 nan 8.380 nan 0.000 0.453 57 T N -2.228 112.455 114.554 0.216 0.000 2.906 57 T HA 0.503 4.857 4.350 0.007 0.000 0.295 57 T C -1.516 173.180 174.700 -0.006 0.000 1.061 57 T CA -1.046 61.073 62.100 0.033 0.000 1.000 57 T CB 1.938 70.750 68.868 -0.093 0.000 1.103 57 T HN 0.191 nan 8.240 nan 0.000 0.486 58 D N 0.590 120.878 120.400 -0.186 0.000 2.819 58 D HA 0.464 5.108 4.640 0.007 0.000 0.232 58 D C -1.330 174.825 176.300 -0.242 0.000 1.160 58 D CA -0.208 53.798 54.000 0.011 0.000 0.858 58 D CB 2.366 43.382 40.800 0.361 0.000 1.610 58 D HN 0.574 nan 8.370 nan 0.000 0.481 59 Y N -0.023 120.433 120.300 0.260 0.000 2.570 59 Y HA 0.210 4.764 4.550 0.007 0.000 0.345 59 Y C 0.724 176.785 175.900 0.268 0.000 1.014 59 Y CA -1.169 57.004 58.100 0.121 0.000 1.063 59 Y CB 1.120 39.614 38.460 0.056 0.000 1.272 59 Y HN 0.188 nan 8.280 nan 0.000 0.477 60 N N 0.957 119.854 118.700 0.328 0.000 2.440 60 N HA -0.061 4.683 4.740 0.007 0.000 0.265 60 N C 0.820 176.483 175.510 0.255 0.000 1.239 60 N CA 0.841 54.103 53.050 0.355 0.000 0.909 60 N CB 1.136 39.745 38.487 0.203 0.000 1.066 60 N HN 0.835 nan 8.380 nan 0.000 0.474 61 S N 3.859 119.702 115.700 0.238 0.000 2.374 61 S HA -0.232 4.242 4.470 0.007 0.000 0.227 61 S C 1.920 176.584 174.600 0.107 0.000 1.037 61 S CA 1.258 59.556 58.200 0.163 0.000 1.024 61 S CB -0.540 62.743 63.200 0.138 0.000 0.861 61 S HN 0.702 nan 8.310 nan 0.000 0.456 62 A N 1.085 123.962 122.820 0.096 0.000 1.930 62 A HA 0.170 4.494 4.320 0.007 0.000 0.217 62 A C 1.844 179.447 177.584 0.032 0.000 1.175 62 A CA 1.191 53.262 52.037 0.058 0.000 0.627 62 A CB -0.431 18.599 19.000 0.051 0.000 0.815 62 A HN 0.442 nan 8.150 nan 0.000 0.443 63 L N -0.565 120.679 121.223 0.035 0.000 2.640 63 L HA 0.205 4.549 4.340 0.007 0.000 0.230 63 L C 1.791 178.642 176.870 -0.032 0.000 1.123 63 L CA 0.683 55.520 54.840 -0.005 0.000 0.900 63 L CB -0.509 41.546 42.059 -0.006 0.000 1.146 63 L HN 0.461 nan 8.230 nan 0.000 0.484 64 K N 0.753 121.149 120.400 -0.006 0.000 2.059 64 K HA -0.248 4.076 4.320 0.007 0.000 0.212 64 K C 2.088 178.556 176.600 -0.220 0.000 1.050 64 K CA 2.109 58.340 56.287 -0.095 0.000 0.927 64 K CB 0.083 32.601 32.500 0.030 0.000 0.714 64 K HN 0.443 nan 8.250 nan 0.000 0.447 65 S N 0.125 115.759 115.700 -0.111 0.000 2.447 65 S HA -0.057 4.418 4.470 0.007 0.000 0.233 65 S C 1.624 176.163 174.600 -0.102 0.000 1.006 65 S CA 0.531 58.673 58.200 -0.098 0.000 0.957 65 S CB -0.164 63.012 63.200 -0.040 0.000 0.773 65 S HN 0.371 nan 8.310 nan 0.000 0.507 66 R N 0.150 120.592 120.500 -0.097 0.000 2.312 66 R HA 0.430 4.775 4.340 0.007 0.000 0.205 66 R C -0.065 176.164 176.300 -0.119 0.000 0.904 66 R CA 0.027 56.082 56.100 -0.076 0.000 1.052 66 R CB 0.068 30.349 30.300 -0.032 0.000 1.014 66 R HN 0.380 nan 8.270 nan 0.000 0.503 67 L N 0.174 121.274 121.223 -0.204 0.000 2.330 67 L HA 0.442 4.786 4.340 0.007 0.000 0.271 67 L C -0.196 176.472 176.870 -0.338 0.000 1.013 67 L CA -0.754 53.946 54.840 -0.234 0.000 0.816 67 L CB 2.066 44.016 42.059 -0.182 0.000 1.287 67 L HN -0.132 nan 8.230 nan 0.000 0.435 68 S N 2.214 117.841 115.700 -0.122 0.000 2.603 68 S HA 0.667 5.141 4.470 0.007 0.000 0.274 68 S C -1.247 173.453 174.600 0.166 0.000 1.168 68 S CA -0.453 57.757 58.200 0.017 0.000 0.963 68 S CB 1.086 64.276 63.200 -0.018 0.000 1.078 68 S HN 0.447 nan 8.310 nan 0.000 0.477 69 I N 3.938 124.712 120.570 0.340 0.000 2.465 69 I HA 0.606 4.780 4.170 0.007 0.000 0.291 69 I C -0.008 176.254 176.117 0.242 0.000 1.014 69 I CA -0.247 61.202 61.300 0.247 0.000 1.093 69 I CB 2.295 40.424 38.000 0.215 0.000 1.267 69 I HN 0.775 nan 8.210 nan 0.000 0.431 70 S N 5.225 121.090 115.700 0.274 0.000 2.720 70 S HA 0.876 5.350 4.470 0.007 0.000 0.287 70 S C -1.130 173.638 174.600 0.279 0.000 1.168 70 S CA -0.863 57.506 58.200 0.282 0.000 0.832 70 S CB 2.589 65.970 63.200 0.303 0.000 1.166 70 S HN 0.690 nan 8.310 nan 0.000 0.493 71 K N -0.393 120.146 120.400 0.232 0.000 2.575 71 K HA 0.582 4.906 4.320 0.007 0.000 0.279 71 K C -2.377 174.313 176.600 0.151 0.000 0.969 71 K CA -0.748 55.572 56.287 0.055 0.000 0.868 71 K CB 1.669 34.161 32.500 -0.013 0.000 1.457 71 K HN 0.480 nan 8.250 nan 0.000 0.426 72 D N 1.198 121.648 120.400 0.083 0.000 2.454 72 D HA 0.230 4.874 4.640 0.007 0.000 0.247 72 D C -0.219 176.096 176.300 0.025 0.000 1.129 72 D CA -0.410 53.662 54.000 0.121 0.000 0.877 72 D CB 1.077 42.002 40.800 0.208 0.000 1.082 72 D HN 0.593 nan 8.370 nan 0.000 0.537 73 N N 1.336 120.051 118.700 0.024 0.000 2.149 73 N HA -0.182 4.562 4.740 0.007 0.000 0.188 73 N C 1.709 177.209 175.510 -0.017 0.000 1.019 73 N CA 1.415 54.464 53.050 -0.003 0.000 0.857 73 N CB 0.044 38.541 38.487 0.017 0.000 0.997 73 N HN 0.505 nan 8.380 nan 0.000 0.426 74 S N 0.468 116.171 115.700 0.005 0.000 2.406 74 S HA 0.037 4.511 4.470 0.007 0.000 0.228 74 S C 1.474 176.068 174.600 -0.010 0.000 1.020 74 S CA 0.616 58.815 58.200 -0.001 0.000 0.965 74 S CB -0.052 63.155 63.200 0.013 0.000 0.798 74 S HN 0.271 nan 8.310 nan 0.000 0.488 75 K N 1.122 121.524 120.400 0.003 0.000 2.404 75 K HA 0.282 4.606 4.320 0.007 0.000 0.194 75 K C -0.001 176.566 176.600 -0.055 0.000 1.023 75 K CA 0.374 56.661 56.287 -0.000 0.000 1.094 75 K CB 0.042 32.577 32.500 0.059 0.000 0.841 75 K HN 0.266 nan 8.250 nan 0.000 0.523 76 S N 1.422 117.065 115.700 -0.094 0.000 3.682 76 S HA -0.174 4.300 4.470 0.007 0.000 0.354 76 S C -0.475 174.004 174.600 -0.203 0.000 1.034 76 S CA 0.778 58.873 58.200 -0.175 0.000 1.084 76 S CB -1.097 61.980 63.200 -0.205 0.000 0.903 76 S HN 0.486 nan 8.310 nan 0.000 0.470 77 Q N -0.429 119.243 119.800 -0.214 0.000 2.372 77 Q HA 0.690 5.034 4.340 0.007 0.000 0.273 77 Q C -0.793 174.835 176.000 -0.620 0.000 1.078 77 Q CA -0.749 54.833 55.803 -0.369 0.000 0.806 77 Q CB 2.344 30.893 28.738 -0.315 0.000 1.332 77 Q HN 0.222 nan 8.270 nan 0.000 0.435 78 V N 2.674 122.226 119.914 -0.603 0.000 2.604 78 V HA 0.581 4.705 4.120 0.007 0.000 0.305 78 V C -1.053 174.778 176.094 -0.437 0.000 1.043 78 V CA -0.710 61.316 62.300 -0.456 0.000 0.888 78 V CB 1.204 32.948 31.823 -0.132 0.000 0.995 78 V HN 0.586 nan 8.190 nan 0.000 0.429 79 F N 4.235 124.353 119.950 0.280 0.000 2.495 79 F HA 0.687 5.218 4.527 0.006 0.000 0.327 79 F C -0.351 175.450 175.800 0.002 0.000 1.103 79 F CA -0.860 57.237 58.000 0.161 0.000 0.949 79 F CB 1.824 40.856 39.000 0.054 0.000 1.142 79 F HN 0.313 nan 8.300 nan 0.000 0.457 80 L N 4.273 125.359 121.223 -0.228 0.000 2.280 80 L HA 0.517 4.861 4.340 0.007 0.000 0.287 80 L C -1.069 175.611 176.870 -0.318 0.000 1.023 80 L CA -0.559 53.885 54.840 -0.660 0.000 0.819 80 L CB 0.852 41.961 42.059 -1.585 0.000 1.212 80 L HN 0.519 nan 8.230 nan 0.000 0.420 81 K N 6.358 126.651 120.400 -0.179 0.000 2.358 81 K HA 0.598 4.922 4.320 0.007 0.000 0.260 81 K C -1.023 175.492 176.600 -0.143 0.000 0.956 81 K CA -0.424 55.782 56.287 -0.135 0.000 0.834 81 K CB 2.046 34.502 32.500 -0.074 0.000 1.102 81 K HN 0.637 nan 8.250 nan 0.000 0.431 82 M N 2.924 122.435 119.600 -0.149 0.000 2.464 82 M HA 0.334 4.818 4.480 0.007 0.000 0.308 82 M C -1.504 174.745 176.300 -0.084 0.000 1.127 82 M CA -0.461 54.767 55.300 -0.119 0.000 0.913 82 M CB 1.753 34.271 32.600 -0.136 0.000 1.689 82 M HN 0.731 nan 8.290 nan 0.000 0.445 83 N N -0.031 118.637 118.700 -0.053 0.000 3.167 83 N HA 0.609 5.353 4.740 0.007 0.000 0.323 83 N C -1.080 174.441 175.510 0.018 0.000 1.478 83 N CA -0.870 52.163 53.050 -0.029 0.000 0.753 83 N CB 1.092 39.556 38.487 -0.038 0.000 1.721 83 N HN 0.588 nan 8.380 nan 0.000 0.618 84 S N -0.879 114.830 115.700 0.015 0.000 3.631 84 S HA -0.139 4.335 4.470 0.007 0.000 0.366 84 S C -0.113 174.563 174.600 0.126 0.000 0.993 84 S CA 0.067 58.286 58.200 0.032 0.000 1.167 84 S CB -1.937 61.306 63.200 0.072 0.000 0.909 84 S HN 0.433 nan 8.310 nan 0.000 0.478 85 L N 1.665 122.945 121.223 0.094 0.000 2.499 85 L HA 0.260 4.604 4.340 0.007 0.000 0.281 85 L C 1.228 178.217 176.870 0.198 0.000 1.234 85 L CA 0.405 55.354 54.840 0.182 0.000 0.839 85 L CB 0.125 42.217 42.059 0.056 0.000 1.104 85 L HN 0.499 nan 8.230 nan 0.000 0.500 86 H N -0.741 118.331 119.070 0.004 0.000 2.907 86 H HA 0.171 4.730 4.556 0.006 0.000 0.361 86 H C 0.321 175.659 175.328 0.017 0.000 1.194 86 H CA -0.361 55.693 56.048 0.010 0.000 1.152 86 H CB 1.821 31.593 29.762 0.016 0.000 1.867 86 H HN 0.669 nan 8.280 nan 0.000 0.561 87 T N -2.695 111.948 114.554 0.147 0.000 3.085 87 T HA -0.091 4.263 4.350 0.007 0.000 0.263 87 T C 0.747 175.502 174.700 0.092 0.000 1.127 87 T CA 0.826 62.981 62.100 0.091 0.000 1.103 87 T CB -0.120 68.784 68.868 0.061 0.000 0.921 87 T HN 0.386 nan 8.240 nan 0.000 0.510 88 D N 1.594 122.060 120.400 0.109 0.000 2.363 88 D HA 0.028 4.672 4.640 0.007 0.000 0.226 88 D C 0.926 177.260 176.300 0.056 0.000 1.020 88 D CA 0.371 54.410 54.000 0.065 0.000 0.892 88 D CB -0.085 40.742 40.800 0.045 0.000 0.900 88 D HN 0.389 nan 8.370 nan 0.000 0.531 89 D N -0.283 120.170 120.400 0.089 0.000 2.340 89 D HA -0.016 4.628 4.640 0.007 0.000 0.220 89 D C 0.122 176.547 176.300 0.207 0.000 1.039 89 D CA 0.347 54.430 54.000 0.139 0.000 0.866 89 D CB 0.047 40.925 40.800 0.129 0.000 0.913 89 D HN -0.027 nan 8.370 nan 0.000 0.523 90 T N 1.349 115.984 114.554 0.135 0.000 2.817 90 T HA 0.489 4.843 4.350 0.007 0.000 0.295 90 T C 0.179 174.958 174.700 0.131 0.000 0.958 90 T CA 0.033 62.212 62.100 0.132 0.000 1.157 90 T CB 0.732 69.647 68.868 0.078 0.000 0.898 90 T HN 0.135 nan 8.240 nan 0.000 0.536 91 A N 3.701 126.639 122.820 0.197 0.000 2.515 91 A HA 0.686 5.010 4.320 0.007 0.000 0.292 91 A C -0.918 176.730 177.584 0.108 0.000 1.065 91 A CA -1.050 51.029 52.037 0.069 0.000 0.641 91 A CB 1.019 19.931 19.000 -0.146 0.000 1.306 91 A HN 0.685 nan 8.150 nan 0.000 0.441 92 R N 0.303 120.774 120.500 -0.048 0.000 2.254 92 R HA 0.572 4.916 4.340 0.007 0.000 0.318 92 R C -1.744 174.411 176.300 -0.242 0.000 1.031 92 R CA -0.060 55.974 56.100 -0.110 0.000 0.905 92 R CB 0.274 30.442 30.300 -0.221 0.000 1.050 92 R HN 0.592 nan 8.270 nan 0.000 0.456 93 Y N 3.910 124.125 120.300 -0.143 0.000 2.330 93 Y HA 0.328 4.882 4.550 0.006 0.000 0.336 93 Y C -0.816 175.108 175.900 0.040 0.000 1.036 93 Y CA -0.281 57.841 58.100 0.036 0.000 1.125 93 Y CB 1.299 39.817 38.460 0.097 0.000 1.194 93 Y HN 0.470 nan 8.280 nan 0.000 0.469 94 Y N 1.498 122.020 120.300 0.369 0.000 2.425 94 Y HA 0.537 5.090 4.550 0.006 0.000 0.344 94 Y C -0.193 175.751 175.900 0.073 0.000 0.969 94 Y CA -1.433 56.836 58.100 0.281 0.000 1.052 94 Y CB 1.426 40.115 38.460 0.382 0.000 1.215 94 Y HN 0.682 nan 8.280 nan 0.000 0.451 95 c N 0.847 119.385 118.600 -0.102 0.000 2.358 95 c HA 1.011 5.585 4.570 0.007 0.000 0.342 95 c C 0.019 173.855 174.090 -0.424 0.000 1.234 95 c CA -0.767 55.116 56.329 -0.743 0.000 1.969 95 c CB 0.092 41.870 42.510 -1.220 0.000 2.346 95 c HN 0.995 nan 8.230 nan 0.000 0.525 96 A N 2.972 125.429 122.820 -0.605 0.000 2.449 96 A HA 0.803 5.127 4.320 0.007 0.000 0.302 96 A C -0.488 176.772 177.584 -0.540 0.000 1.048 96 A CA -0.677 50.942 52.037 -0.697 0.000 0.708 96 A CB 1.036 19.109 19.000 -1.545 0.000 1.274 96 A HN 1.026 nan 8.150 nan 0.000 0.410 97 R N 1.048 121.304 120.500 -0.407 0.000 2.441 97 R HA 0.330 4.674 4.340 0.007 0.000 0.284 97 R C -0.387 175.707 176.300 -0.344 0.000 1.070 97 R CA -0.057 55.820 56.100 -0.371 0.000 1.047 97 R CB 0.628 30.605 30.300 -0.539 0.000 1.016 97 R HN 0.810 nan 8.270 nan 0.000 0.477 98 E N 3.536 123.569 120.200 -0.278 0.000 2.133 98 E HA 0.139 4.493 4.350 0.007 0.000 0.274 98 E C -1.042 175.490 176.600 -0.114 0.000 0.930 98 E CA -0.650 55.599 56.400 -0.252 0.000 0.770 98 E CB 0.928 30.417 29.700 -0.351 0.000 1.104 98 E HN 0.346 nan 8.360 nan 0.000 0.403 99 R N 4.409 124.862 120.500 -0.079 0.000 2.320 99 R HA 0.116 4.460 4.340 0.007 0.000 0.319 99 R C -1.060 175.214 176.300 -0.042 0.000 0.969 99 R CA -0.388 55.734 56.100 0.036 0.000 0.857 99 R CB 0.432 30.789 30.300 0.096 0.000 1.160 99 R HN 0.809 nan 8.270 nan 0.000 0.491 100 D N 4.351 124.692 120.400 -0.098 0.000 2.735 100 D HA -0.269 4.376 4.640 0.007 0.000 0.235 100 D C -1.015 175.317 176.300 0.052 0.000 1.175 100 D CA 1.518 55.495 54.000 -0.039 0.000 0.683 100 D CB -0.977 39.879 40.800 0.092 0.000 1.008 100 D HN 0.754 nan 8.370 nan 0.000 0.416 101 Y N -2.456 117.861 120.300 0.030 0.000 4.134 101 Y HA -0.350 4.204 4.550 0.006 0.000 0.234 101 Y C 0.875 176.758 175.900 -0.027 0.000 1.200 101 Y CA 1.127 59.229 58.100 0.003 0.000 1.958 101 Y CB -1.846 36.626 38.460 0.019 0.000 1.605 101 Y HN 0.590 nan 8.280 nan 0.000 0.690 102 R N -0.648 119.833 120.500 -0.032 0.000 2.629 102 R HA 0.632 4.976 4.340 0.007 0.000 0.266 102 R C -1.383 174.854 176.300 -0.106 0.000 1.051 102 R CA -1.093 54.988 56.100 -0.032 0.000 0.895 102 R CB 0.671 30.968 30.300 -0.004 0.000 1.246 102 R HN 0.236 nan 8.270 nan 0.000 0.459 103 L N 3.447 124.607 121.223 -0.106 0.000 2.302 103 L HA 0.221 4.565 4.340 0.007 0.000 0.285 103 L C 0.626 177.416 176.870 -0.133 0.000 1.090 103 L CA -0.468 54.226 54.840 -0.244 0.000 0.866 103 L CB 0.903 42.693 42.059 -0.448 0.000 1.244 103 L HN 0.754 nan 8.230 nan 0.000 0.435 104 D N 1.233 121.510 120.400 -0.206 0.000 2.240 104 D HA -0.087 4.557 4.640 0.007 0.000 0.206 104 D C 0.006 176.006 176.300 -0.500 0.000 0.963 104 D CA 0.804 54.619 54.000 -0.309 0.000 0.863 104 D CB 0.098 40.676 40.800 -0.370 0.000 0.973 104 D HN 0.254 nan 8.370 nan 0.000 0.501 105 Y N -1.161 119.084 120.300 -0.091 0.000 2.391 105 Y HA 0.442 4.996 4.550 0.007 0.000 0.341 105 Y C -0.901 174.978 175.900 -0.034 0.000 0.965 105 Y CA -1.260 56.832 58.100 -0.014 0.000 1.067 105 Y CB 1.551 39.934 38.460 -0.130 0.000 1.199 105 Y HN -0.236 nan 8.280 nan 0.000 0.450 106 W N 1.253 122.568 121.300 0.025 0.000 2.689 106 W HA 0.690 5.354 4.660 0.006 0.000 0.340 106 W C 0.406 176.956 176.519 0.053 0.000 1.060 106 W CA -1.015 56.319 57.345 -0.019 0.000 1.218 106 W CB 1.518 30.908 29.460 -0.117 0.000 1.410 106 W HN 0.674 nan 8.180 nan 0.000 0.528 107 G N 0.499 109.487 108.800 0.313 0.000 2.621 107 G HA2 0.049 4.013 3.960 0.007 0.000 0.271 107 G HA3 0.049 4.013 3.960 0.007 0.000 0.271 107 G C 0.420 175.539 174.900 0.365 0.000 1.236 107 G CA -0.354 44.900 45.100 0.256 0.000 0.958 107 G HN 0.581 nan 8.290 nan 0.000 0.512 108 Q N -0.622 119.329 119.800 0.252 0.000 2.297 108 Q HA 0.127 4.471 4.340 0.007 0.000 0.204 108 Q C 1.167 177.293 176.000 0.211 0.000 0.962 108 Q CA 0.989 56.928 55.803 0.225 0.000 0.879 108 Q CB -0.246 28.568 28.738 0.126 0.000 0.947 108 Q HN 1.129 nan 8.270 nan 0.000 0.462 109 G N 0.719 109.604 108.800 0.142 0.000 2.777 109 G HA2 -0.180 3.784 3.960 0.007 0.000 0.686 109 G HA3 -0.180 3.784 3.960 0.007 0.000 0.686 109 G C -0.469 174.382 174.900 -0.082 0.000 1.177 109 G CA -0.131 44.833 45.100 -0.228 0.000 0.775 109 G HN 0.214 nan 8.290 nan 0.000 0.613 110 T N 0.092 114.638 114.554 -0.014 0.000 2.823 110 T HA 0.717 5.071 4.350 0.007 0.000 0.279 110 T C 0.233 174.960 174.700 0.045 0.000 0.998 110 T CA -0.387 61.734 62.100 0.035 0.000 0.994 110 T CB 2.000 70.910 68.868 0.070 0.000 0.960 110 T HN 0.799 nan 8.240 nan 0.000 0.448 111 T N 3.349 117.921 114.554 0.030 0.000 2.780 111 T HA 0.484 4.838 4.350 0.007 0.000 0.294 111 T C -0.360 174.377 174.700 0.061 0.000 0.949 111 T CA -0.493 61.638 62.100 0.052 0.000 1.074 111 T CB 0.343 69.227 68.868 0.026 0.000 0.910 111 T HN 0.541 nan 8.240 nan 0.000 0.501 112 L N 3.743 125.032 121.223 0.110 0.000 2.365 112 L HA 0.666 5.010 4.340 0.007 0.000 0.273 112 L C -0.468 176.438 176.870 0.059 0.000 1.000 112 L CA -0.074 54.787 54.840 0.034 0.000 0.819 112 L CB 2.081 44.084 42.059 -0.094 0.000 1.284 112 L HN 0.558 nan 8.230 nan 0.000 0.418 113 T N 4.013 118.580 114.554 0.022 0.000 2.824 113 T HA 0.563 4.918 4.350 0.007 0.000 0.282 113 T C -0.882 173.827 174.700 0.016 0.000 0.993 113 T CA -0.437 61.681 62.100 0.030 0.000 0.967 113 T CB 1.636 70.518 68.868 0.024 0.000 0.960 113 T HN 0.336 nan 8.240 nan 0.000 0.441 114 V N 3.758 123.690 119.914 0.030 0.000 2.311 114 V HA 0.408 4.532 4.120 0.007 0.000 0.275 114 V C 0.841 176.948 176.094 0.022 0.000 1.022 114 V CA -0.728 61.586 62.300 0.023 0.000 0.830 114 V CB 0.490 32.340 31.823 0.045 0.000 1.012 114 V HN 1.090 nan 8.190 nan 0.000 0.452 115 S N 4.103 119.808 115.700 0.009 0.000 2.397 115 S HA 0.516 4.991 4.470 0.007 0.000 0.261 115 S C 0.479 175.079 174.600 0.001 0.000 1.187 115 S CA -0.466 57.737 58.200 0.005 0.000 1.023 115 S CB 0.747 63.947 63.200 -0.000 0.000 1.103 115 S HN 0.523 nan 8.310 nan 0.000 0.474 116 S N 0.000 115.698 115.700 -0.003 0.000 2.498 116 S HA 0.000 4.474 4.470 0.007 0.000 0.327 116 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 116 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517