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 1vfb_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 0.000 175.911 176.000 -0.148 0.000 1.003 1 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 2 V N 3.944 123.664 119.914 -0.322 0.000 2.461 2 V HA 0.115 nan 4.120 nan 0.000 0.275 2 V C -0.812 175.128 176.094 -0.257 0.000 1.047 2 V CA -0.641 61.434 62.300 -0.375 0.000 0.955 2 V CB 0.108 31.331 31.823 -1.002 0.000 0.988 2 V HN 0.292 8.233 8.190 -0.415 0.000 0.471 3 Q N 6.557 126.313 119.800 -0.072 0.000 2.356 3 Q HA 0.387 nan 4.340 nan 0.000 0.270 3 Q C -1.899 174.117 176.000 0.027 0.000 1.058 3 Q CA -1.962 53.829 55.803 -0.021 0.000 0.802 3 Q CB 3.703 32.426 28.738 -0.025 0.000 1.303 3 Q HN 0.563 8.824 8.270 -0.016 0.000 0.444 4 L N 2.680 123.929 121.223 0.043 0.000 2.386 4 L HA 0.596 nan 4.340 nan 0.000 0.271 4 L C -1.535 175.353 176.870 0.029 0.000 0.993 4 L CA -0.185 54.669 54.840 0.023 0.000 0.819 4 L CB 2.449 44.516 42.059 0.014 0.000 1.294 4 L HN 0.378 8.643 8.230 0.059 0.000 0.414 5 Q N 1.291 121.095 119.800 0.007 0.000 2.274 5 Q HA 0.323 nan 4.340 nan 0.000 0.268 5 Q C -1.408 174.615 176.000 0.039 0.000 1.015 5 Q CA -1.292 54.529 55.803 0.031 0.000 0.775 5 Q CB 3.573 32.325 28.738 0.022 0.000 1.256 5 Q HN 0.399 8.656 8.270 -0.022 0.000 0.442 6 E N 4.015 124.260 120.200 0.074 0.000 2.277 6 E HA 0.451 nan 4.350 nan 0.000 0.274 6 E C -0.993 175.668 176.600 0.101 0.000 1.022 6 E CA -0.008 56.466 56.400 0.124 0.000 0.853 6 E CB 1.465 31.273 29.700 0.180 0.000 1.086 6 E HN 0.220 8.627 8.360 0.079 0.000 0.397 7 S N 2.114 117.879 115.700 0.110 0.000 2.548 7 S HA 0.339 nan 4.470 nan 0.000 0.276 7 S C -1.796 172.842 174.600 0.065 0.000 1.129 7 S CA -0.195 58.049 58.200 0.073 0.000 0.931 7 S CB 2.370 65.608 63.200 0.064 0.000 1.068 7 S HN 0.262 8.660 8.310 0.146 0.000 0.480 8 G N 2.062 110.881 108.800 0.032 0.000 2.721 8 G HA2 0.214 nan 3.960 nan 0.000 0.296 8 G HA3 0.214 nan 3.960 nan 0.000 0.296 8 G C -2.191 172.700 174.900 -0.015 0.000 1.383 8 G CA -1.300 43.797 45.100 -0.005 0.000 0.788 8 G HN -0.050 8.258 8.290 0.030 0.000 0.500 9 P HA 0.043 nan 4.420 nan 0.000 0.231 9 P C 1.255 178.541 177.300 -0.024 0.000 1.168 9 P CA 0.248 63.329 63.100 -0.032 0.000 0.779 9 P CB 0.712 32.382 31.700 -0.049 0.000 0.844 10 G N 0.138 108.924 108.800 -0.023 0.000 2.990 10 G HA2 -0.355 nan 3.960 nan 0.000 0.225 10 G HA3 -0.355 nan 3.960 nan 0.000 0.225 10 G C -2.067 172.828 174.900 -0.008 0.000 1.304 10 G CA 0.659 45.754 45.100 -0.008 0.000 0.816 10 G HN 0.381 8.652 8.290 -0.032 0.000 0.528 11 L N 1.032 122.246 121.223 -0.015 0.000 2.431 11 L HA 0.755 nan 4.340 nan 0.000 0.266 11 L C -1.714 175.142 176.870 -0.025 0.000 0.978 11 L CA -0.895 53.938 54.840 -0.013 0.000 0.822 11 L CB 2.609 44.664 42.059 -0.007 0.000 1.310 11 L HN -0.726 7.418 8.230 -0.020 0.074 0.409 12 V N 0.892 120.790 119.914 -0.026 0.000 3.012 12 V HA 0.671 nan 4.120 nan 0.000 0.307 12 V C -2.481 173.595 176.094 -0.030 0.000 1.166 12 V CA -2.641 59.637 62.300 -0.036 0.000 0.974 12 V CB 4.330 36.120 31.823 -0.055 0.000 1.040 12 V HN 0.664 8.843 8.190 -0.018 0.000 0.428 13 A N 0.729 123.529 122.820 -0.033 0.000 2.293 13 A HA 0.708 nan 4.320 nan 0.000 0.302 13 A C -1.754 175.803 177.584 -0.046 0.000 1.119 13 A CA -2.762 49.256 52.037 -0.032 0.000 0.823 13 A CB -0.217 18.765 19.000 -0.030 0.000 1.097 13 A HN 0.531 9.034 8.150 -0.036 -0.375 0.491 14 P HA -0.250 nan 4.420 nan 0.000 0.219 14 P C 0.878 178.131 177.300 -0.079 0.000 1.145 14 P CA 2.505 65.558 63.100 -0.078 0.000 0.813 14 P CB 0.089 31.742 31.700 -0.078 0.000 0.771 15 S N -4.559 111.106 115.700 -0.059 0.000 2.561 15 S HA -0.078 nan 4.470 nan 0.000 0.225 15 S C 0.279 174.845 174.600 -0.056 0.000 0.977 15 S CA 1.368 59.535 58.200 -0.055 0.000 0.926 15 S CB -0.323 62.852 63.200 -0.042 0.000 0.769 15 S HN 0.319 8.569 8.310 -0.050 0.030 0.533 16 Q N 0.783 120.547 119.800 -0.061 0.000 2.241 16 Q HA 0.189 nan 4.340 nan 0.000 0.262 16 Q C -1.749 174.206 176.000 -0.075 0.000 1.014 16 Q CA -0.504 55.261 55.803 -0.062 0.000 0.885 16 Q CB 2.494 31.197 28.738 -0.059 0.000 1.311 16 Q HN -0.394 7.675 8.270 -0.063 0.164 0.461 17 S N -0.444 115.210 115.700 -0.077 0.000 2.525 17 S HA 0.441 nan 4.470 nan 0.000 0.290 17 S C -1.096 173.444 174.600 -0.100 0.000 1.152 17 S CA -0.491 57.656 58.200 -0.088 0.000 1.072 17 S CB 1.004 64.154 63.200 -0.082 0.000 1.027 17 S HN 0.063 8.330 8.310 -0.070 0.000 0.500 18 L N 5.119 126.267 121.223 -0.125 0.000 2.305 18 L HA 0.299 nan 4.340 nan 0.000 0.281 18 L C -1.676 175.095 176.870 -0.165 0.000 1.085 18 L CA -0.471 54.273 54.840 -0.159 0.000 0.813 18 L CB 1.837 43.765 42.059 -0.218 0.000 1.157 18 L HN 0.629 8.689 8.230 -0.125 0.095 0.436 19 S N 3.839 119.452 115.700 -0.144 0.000 2.561 19 S HA 0.585 nan 4.470 nan 0.000 0.303 19 S C -1.112 173.422 174.600 -0.109 0.000 1.110 19 S CA -1.194 56.935 58.200 -0.118 0.000 1.034 19 S CB 1.622 64.778 63.200 -0.074 0.000 1.010 19 S HN 0.115 8.348 8.310 -0.128 0.000 0.482 20 I N 7.315 127.805 120.570 -0.134 0.000 2.569 20 I HA 0.319 nan 4.170 nan 0.000 0.296 20 I C -1.582 174.604 176.117 0.115 0.000 1.028 20 I CA -1.121 60.138 61.300 -0.068 0.000 1.082 20 I CB 4.336 42.203 38.000 -0.222 0.000 1.264 20 I HN 0.721 8.826 8.210 -0.175 0.000 0.429 21 T N 7.244 121.926 114.554 0.213 0.000 2.859 21 T HA 0.559 nan 4.350 nan 0.000 0.281 21 T C -2.140 172.705 174.700 0.242 0.000 1.005 21 T CA -0.638 61.607 62.100 0.241 0.000 1.025 21 T CB 1.357 70.351 68.868 0.210 0.000 0.977 21 T HN 0.550 8.885 8.240 0.158 0.000 0.458 22 c N 7.443 126.129 118.600 0.143 0.000 2.293 22 c HA 0.655 nan 4.570 nan 0.000 0.323 22 c C -1.325 172.699 174.090 -0.110 0.000 1.240 22 c CA -1.837 54.483 56.329 -0.014 0.000 1.497 22 c CB 0.365 42.736 42.510 -0.231 0.000 2.171 22 c HN 0.878 9.173 8.230 0.109 0.000 0.465 23 T N 10.665 125.174 114.554 -0.075 0.000 2.767 23 T HA 0.560 nan 4.350 nan 0.000 0.284 23 T C -1.217 173.411 174.700 -0.120 0.000 0.973 23 T CA -0.319 61.721 62.100 -0.100 0.000 0.996 23 T CB 0.497 69.334 68.868 -0.051 0.000 0.927 23 T HN 0.627 8.735 8.240 -0.040 0.108 0.456 24 V N 0.489 120.285 119.914 -0.196 0.000 2.994 24 V HA 0.974 nan 4.120 nan 0.000 0.318 24 V C -2.138 173.768 176.094 -0.313 0.000 1.085 24 V CA -3.147 58.997 62.300 -0.261 0.000 0.998 24 V CB 2.295 33.834 31.823 -0.473 0.000 1.063 24 V HN 0.413 8.469 8.190 -0.224 0.000 0.447 25 S N -0.671 114.859 115.700 -0.283 0.000 2.550 25 S HA 0.288 nan 4.470 nan 0.000 0.270 25 S C -0.284 174.219 174.600 -0.161 0.000 1.145 25 S CA -0.478 57.579 58.200 -0.237 0.000 0.852 25 S CB 3.242 66.366 63.200 -0.127 0.000 1.119 25 S HN 0.500 8.701 8.310 -0.182 0.000 0.465 26 G N 1.219 109.942 108.800 -0.128 0.000 2.176 26 G HA2 -0.331 nan 3.960 nan 0.000 0.232 26 G HA3 -0.331 nan 3.960 nan 0.000 0.232 26 G C -2.171 172.770 174.900 0.069 0.000 0.986 26 G CA 0.824 45.906 45.100 -0.031 0.000 0.643 26 G HN 0.441 8.639 8.290 -0.153 0.000 0.522 27 F N -5.354 114.510 119.950 -0.144 0.000 2.713 27 F HA 0.379 nan 4.527 nan 0.000 0.311 27 F C -2.416 173.373 175.800 -0.019 0.000 1.141 27 F CA -3.332 54.603 58.000 -0.107 0.000 0.939 27 F CB 1.188 39.992 39.000 -0.326 0.000 1.325 27 F HN -0.805 7.190 8.300 -0.410 0.059 0.453 28 S N -0.299 115.517 115.700 0.193 0.000 2.554 28 S HA 0.235 nan 4.470 nan 0.000 0.278 28 S C 0.833 175.559 174.600 0.211 0.000 1.242 28 S CA -1.713 56.535 58.200 0.081 0.000 1.051 28 S CB 0.999 64.267 63.200 0.114 0.000 0.986 28 S HN 0.026 8.584 8.310 0.412 0.000 0.502 29 L N 4.992 126.239 121.223 0.039 0.000 2.465 29 L HA -0.125 nan 4.340 nan 0.000 0.224 29 L C 0.823 177.776 176.870 0.137 0.000 1.145 29 L CA 1.397 56.306 54.840 0.113 0.000 0.834 29 L CB -0.300 41.758 42.059 -0.002 0.000 0.944 29 L HN 0.723 8.921 8.230 -0.053 0.000 0.451 30 T N -4.877 109.739 114.554 0.104 0.000 2.951 30 T HA -0.060 nan 4.350 nan 0.000 0.268 30 T C 1.417 176.149 174.700 0.053 0.000 1.073 30 T CA 2.357 64.502 62.100 0.074 0.000 1.134 30 T CB -0.332 68.564 68.868 0.048 0.000 0.884 30 T HN -0.512 7.737 8.240 0.092 0.047 0.479 31 G N 1.992 110.825 108.800 0.055 0.000 3.088 31 G HA2 0.167 nan 3.960 nan 0.000 0.217 31 G HA3 0.167 nan 3.960 nan 0.000 0.217 31 G C -1.385 173.209 174.900 -0.510 0.000 1.159 31 G CA -0.122 44.863 45.100 -0.192 0.000 0.760 31 G HN -0.475 7.892 8.290 0.166 0.023 0.550 32 Y N -2.594 117.762 120.300 0.092 0.000 2.562 32 Y HA 0.138 nan 4.550 nan 0.000 0.345 32 Y C -1.292 174.606 175.900 -0.004 0.000 1.045 32 Y CA -1.283 56.827 58.100 0.018 0.000 1.028 32 Y CB 3.458 41.888 38.460 -0.049 0.000 1.297 32 Y HN -0.997 7.347 8.280 0.193 0.052 0.463 33 G N -0.863 107.953 108.800 0.028 0.000 2.451 33 G HA2 0.521 nan 3.960 nan 0.000 0.303 33 G HA3 0.521 nan 3.960 nan 0.000 0.303 33 G C -2.278 172.533 174.900 -0.148 0.000 1.166 33 G CA -1.498 43.522 45.100 -0.134 0.000 0.884 33 G HN -0.222 8.078 8.290 0.016 0.000 0.514 34 V N 0.514 120.311 119.914 -0.196 0.000 2.531 34 V HA 0.498 nan 4.120 nan 0.000 0.301 34 V C -1.162 174.724 176.094 -0.347 0.000 1.034 34 V CA -1.149 60.987 62.300 -0.272 0.000 0.865 34 V CB 2.280 33.954 31.823 -0.249 0.000 0.995 34 V HN 0.292 8.373 8.190 -0.181 0.000 0.424 35 N N 4.900 123.353 118.700 -0.410 0.000 2.443 35 N HA 0.689 nan 4.740 nan 0.000 0.293 35 N C -1.949 173.289 175.510 -0.453 0.000 1.159 35 N CA -0.952 51.896 53.050 -0.337 0.000 0.904 35 N CB 3.849 42.220 38.487 -0.193 0.000 1.214 35 N HN 0.423 8.528 8.380 -0.458 0.000 0.513 36 W N -1.373 119.748 121.300 -0.299 0.000 2.656 36 W HA 0.433 nan 4.660 nan 0.000 0.327 36 W C -1.518 174.880 176.519 -0.201 0.000 1.041 36 W CA -0.804 56.438 57.345 -0.173 0.000 1.229 36 W CB 2.602 31.992 29.460 -0.116 0.000 1.397 36 W HN 0.510 8.559 8.180 -0.219 0.000 0.479 37 V N 3.406 123.462 119.914 0.235 0.000 2.760 37 V HA 0.763 nan 4.120 nan 0.000 0.309 37 V C -2.140 174.112 176.094 0.263 0.000 1.077 37 V CA -1.636 60.800 62.300 0.227 0.000 0.910 37 V CB 3.675 35.672 31.823 0.290 0.000 1.008 37 V HN 0.893 9.297 8.190 0.357 0.000 0.424 38 R N 3.228 123.775 120.500 0.079 0.000 2.892 38 R HA 0.923 nan 4.340 nan 0.000 0.265 38 R C -2.599 173.704 176.300 0.004 0.000 1.025 38 R CA -2.329 53.682 56.100 -0.149 0.000 0.982 38 R CB 3.814 33.672 30.300 -0.737 0.000 1.185 38 R HN 0.914 9.231 8.270 0.080 0.000 0.484 39 Q N -0.008 119.778 119.800 -0.023 0.000 2.337 39 Q HA 0.602 nan 4.340 nan 0.000 0.260 39 Q C -2.645 173.350 176.000 -0.007 0.000 0.982 39 Q CA -2.681 53.151 55.803 0.049 0.000 0.734 39 Q CB 3.537 32.378 28.738 0.172 0.000 1.272 39 Q HN 0.622 8.816 8.270 -0.126 0.000 0.461 40 P HA 0.121 nan 4.420 nan 0.000 0.270 40 P C -2.404 174.905 177.300 0.015 0.000 1.223 40 P CA -1.142 61.958 63.100 0.000 0.000 0.785 40 P CB -1.043 30.662 31.700 0.008 0.000 0.923 41 P HA -0.126 nan 4.420 nan 0.000 0.258 41 P C 0.051 177.362 177.300 0.019 0.000 1.172 41 P CA 1.062 64.174 63.100 0.020 0.000 0.762 41 P CB -0.046 31.666 31.700 0.021 0.000 0.764 42 G N 0.143 108.955 108.800 0.019 0.000 2.258 42 G HA2 -0.380 nan 3.960 nan 0.000 0.274 42 G HA3 -0.380 nan 3.960 nan 0.000 0.274 42 G C -0.514 174.395 174.900 0.015 0.000 1.021 42 G CA 0.740 45.849 45.100 0.015 0.000 0.798 42 G HN 0.360 8.663 8.290 0.022 0.000 0.507 43 K N -0.956 119.455 120.400 0.019 0.000 2.312 43 K HA 0.399 nan 4.320 nan 0.000 0.236 43 K C -0.432 176.182 176.600 0.023 0.000 1.079 43 K CA -1.880 54.419 56.287 0.019 0.000 0.900 43 K CB 2.491 35.003 32.500 0.020 0.000 1.297 43 K HN -0.233 8.002 8.250 0.023 0.029 0.498 44 G N -1.065 107.750 108.800 0.025 0.000 2.543 44 G HA2 0.226 nan 3.960 nan 0.000 0.290 44 G HA3 0.226 nan 3.960 nan 0.000 0.290 44 G C -1.264 173.665 174.900 0.049 0.000 1.310 44 G CA -0.689 44.428 45.100 0.028 0.000 1.025 44 G HN -0.084 8.220 8.290 0.025 0.000 0.502 45 L N -1.358 119.901 121.223 0.060 0.000 2.395 45 L HA 0.071 nan 4.340 nan 0.000 0.269 45 L C -0.856 176.089 176.870 0.124 0.000 1.133 45 L CA -0.050 54.854 54.840 0.106 0.000 0.812 45 L CB 0.842 42.971 42.059 0.117 0.000 1.125 45 L HN -0.181 8.076 8.230 0.044 0.000 0.452 46 E N 2.933 123.220 120.200 0.145 0.000 2.246 46 E HA 0.274 nan 4.350 nan 0.000 0.266 46 E C -1.978 174.756 176.600 0.223 0.000 0.880 46 E CA -1.825 54.669 56.400 0.157 0.000 0.762 46 E CB 3.886 33.642 29.700 0.094 0.000 1.180 46 E HN 0.339 8.787 8.360 0.147 0.000 0.416 47 W N 7.014 128.366 121.300 0.087 0.000 2.266 47 W HA -0.001 nan 4.660 nan 0.000 0.317 47 W C -1.207 175.382 176.519 0.116 0.000 1.310 47 W CA 1.027 58.430 57.345 0.096 0.000 1.207 47 W CB 0.695 30.198 29.460 0.071 0.000 1.199 47 W HN 0.533 8.944 8.180 0.385 0.000 0.544 48 L N 4.591 125.592 121.223 -0.369 0.000 2.388 48 L HA 0.229 nan 4.340 nan 0.000 0.209 48 L C -0.626 175.855 176.870 -0.649 0.000 1.061 48 L CA 0.244 54.910 54.840 -0.291 0.000 0.834 48 L CB 1.482 43.496 42.059 -0.075 0.000 1.029 48 L HN 0.500 8.419 8.230 -0.519 0.000 0.473 49 G N -6.049 101.901 108.800 -1.416 0.000 2.341 49 G HA2 0.239 nan 3.960 nan 0.000 0.293 49 G HA3 0.239 nan 3.960 nan 0.000 0.293 49 G C -3.354 171.080 174.900 -0.776 0.000 1.298 49 G CA 0.484 44.820 45.100 -1.274 0.000 0.868 49 G HN -0.749 6.495 8.290 -1.744 0.000 0.540 50 M N -4.244 115.119 119.600 -0.396 0.000 2.773 50 M HA 0.943 nan 4.480 nan 0.000 0.270 50 M C -2.774 173.398 176.300 -0.213 0.000 1.238 50 M CA -0.570 54.594 55.300 -0.228 0.000 0.832 50 M CB 4.906 37.388 32.600 -0.197 0.000 1.672 50 M HN 0.827 8.849 8.290 -0.447 0.000 0.480 51 I N -0.828 119.632 120.570 -0.183 0.000 2.512 51 I HA 0.636 nan 4.170 nan 0.000 0.287 51 I C -2.464 173.581 176.117 -0.120 0.000 1.069 51 I CA -1.400 59.859 61.300 -0.067 0.000 1.056 51 I CB 3.813 41.835 38.000 0.037 0.000 1.229 51 I HN 0.089 8.172 8.210 -0.212 0.000 0.429 52 W N 7.725 129.030 121.300 0.009 0.000 2.093 52 W HA 0.047 nan 4.660 nan 0.000 0.352 52 W C 1.245 177.770 176.519 0.011 0.000 1.294 52 W CA 0.380 57.727 57.345 0.002 0.000 1.290 52 W CB 0.236 29.696 29.460 -0.000 0.000 1.149 52 W HN 0.762 9.112 8.180 0.283 0.000 0.606 53 G N 0.396 109.349 108.800 0.255 0.000 2.469 53 G HA2 -0.431 nan 3.960 nan 0.000 0.220 53 G HA3 -0.431 nan 3.960 nan 0.000 0.220 53 G C 0.032 175.011 174.900 0.131 0.000 1.136 53 G CA 2.380 47.570 45.100 0.151 0.000 0.759 53 G HN 0.480 8.960 8.290 0.316 0.000 0.562 54 D N -0.787 119.703 120.400 0.150 0.000 2.363 54 D HA -0.084 nan 4.640 nan 0.000 0.226 54 D C 0.890 177.256 176.300 0.109 0.000 1.020 54 D CA -0.602 53.457 54.000 0.098 0.000 0.892 54 D CB -0.904 39.928 40.800 0.053 0.000 0.900 54 D HN -0.175 8.309 8.370 0.194 0.003 0.531 55 G N -0.904 107.985 108.800 0.148 0.000 2.217 55 G HA2 -0.461 nan 3.960 nan 0.000 0.246 55 G HA3 -0.461 nan 3.960 nan 0.000 0.246 55 G C -0.334 174.660 174.900 0.157 0.000 0.990 55 G CA -0.063 45.118 45.100 0.135 0.000 0.627 55 G HN 0.067 8.279 8.290 0.174 0.183 0.522 56 N N 1.524 120.338 118.700 0.191 0.000 2.479 56 N HA -0.010 nan 4.740 nan 0.000 0.257 56 N C -1.339 174.348 175.510 0.295 0.000 1.232 56 N CA 1.393 54.564 53.050 0.202 0.000 0.920 56 N CB 1.194 39.755 38.487 0.122 0.000 1.105 56 N HN -0.309 8.416 8.380 0.187 -0.233 0.444 57 T N -3.894 110.769 114.554 0.182 0.000 2.912 57 T HA 0.520 nan 4.350 nan 0.000 0.288 57 T C -1.637 173.032 174.700 -0.052 0.000 1.030 57 T CA -2.249 59.854 62.100 0.006 0.000 1.020 57 T CB 2.695 71.500 68.868 -0.104 0.000 1.056 57 T HN -0.002 8.333 8.240 0.158 0.000 0.480 58 D N 0.955 121.217 120.400 -0.230 0.000 2.857 58 D HA 0.393 nan 4.640 nan 0.000 0.227 58 D C -2.157 173.996 176.300 -0.244 0.000 1.192 58 D CA -0.382 53.603 54.000 -0.025 0.000 0.857 58 D CB 4.830 45.833 40.800 0.338 0.000 1.645 58 D HN 0.021 8.169 8.370 -0.370 0.000 0.482 59 Y N -1.956 118.503 120.300 0.266 0.000 2.576 59 Y HA 0.255 nan 4.550 nan 0.000 0.346 59 Y C -0.802 175.287 175.900 0.315 0.000 1.018 59 Y CA -1.754 56.435 58.100 0.148 0.000 1.050 59 Y CB 3.229 41.736 38.460 0.079 0.000 1.280 59 Y HN 0.021 8.508 8.280 0.345 0.000 0.474 60 N N 1.923 120.868 118.700 0.408 0.000 2.412 60 N HA -0.253 nan 4.740 nan 0.000 0.258 60 N C 0.699 176.379 175.510 0.283 0.000 1.236 60 N CA 0.820 54.116 53.050 0.411 0.000 0.882 60 N CB 1.306 39.959 38.487 0.277 0.000 1.066 60 N HN -0.009 8.489 8.380 0.198 0.000 0.465 61 S N 6.089 121.932 115.700 0.239 0.000 2.370 61 S HA -0.297 nan 4.470 nan 0.000 0.226 61 S C 1.242 175.911 174.600 0.116 0.000 1.033 61 S CA 3.413 61.711 58.200 0.164 0.000 1.011 61 S CB -0.207 63.072 63.200 0.131 0.000 0.852 61 S HN 0.415 8.875 8.310 0.251 0.000 0.457 62 A N -0.640 122.243 122.820 0.104 0.000 2.016 62 A HA -0.051 nan 4.320 nan 0.000 0.217 62 A C 1.264 178.878 177.584 0.051 0.000 1.162 62 A CA 2.317 54.394 52.037 0.065 0.000 0.662 62 A CB -0.241 18.791 19.000 0.054 0.000 0.812 62 A HN -0.265 8.206 8.150 0.126 -0.245 0.450 63 L N -3.528 117.735 121.223 0.067 0.000 2.693 63 L HA 0.140 nan 4.340 nan 0.000 0.235 63 L C 1.146 178.014 176.870 -0.004 0.000 1.127 63 L CA -0.357 54.507 54.840 0.039 0.000 0.914 63 L CB -0.010 42.083 42.059 0.056 0.000 1.193 63 L HN -0.682 7.730 8.230 0.101 -0.122 0.502 64 K N 1.470 121.874 120.400 0.007 0.000 2.127 64 K HA -0.425 nan 4.320 nan 0.000 0.208 64 K C 1.919 178.400 176.600 -0.198 0.000 1.047 64 K CA 3.824 60.049 56.287 -0.104 0.000 0.927 64 K CB -0.354 32.157 32.500 0.018 0.000 0.716 64 K HN -0.440 7.795 8.250 0.062 0.052 0.450 65 S N -3.474 112.171 115.700 -0.092 0.000 2.481 65 S HA -0.119 nan 4.470 nan 0.000 0.231 65 S C 1.410 175.957 174.600 -0.089 0.000 0.996 65 S CA 2.005 60.157 58.200 -0.081 0.000 0.942 65 S CB -0.150 63.032 63.200 -0.029 0.000 0.768 65 S HN 0.177 8.435 8.310 -0.042 0.028 0.520 66 R N -1.693 118.755 120.500 -0.087 0.000 2.365 66 R HA 0.194 nan 4.340 nan 0.000 0.223 66 R C -1.381 174.852 176.300 -0.113 0.000 0.899 66 R CA -0.105 55.955 56.100 -0.067 0.000 1.059 66 R CB 1.439 31.740 30.300 0.002 0.000 1.086 66 R HN -0.383 7.780 8.270 -0.086 0.056 0.522 67 L N -1.386 119.718 121.223 -0.198 0.000 2.330 67 L HA 0.513 nan 4.340 nan 0.000 0.271 67 L C -1.139 175.533 176.870 -0.331 0.000 1.013 67 L CA -0.856 53.849 54.840 -0.226 0.000 0.816 67 L CB 2.380 44.332 42.059 -0.179 0.000 1.287 67 L HN -0.789 7.290 8.230 -0.252 0.000 0.435 68 S N 2.146 117.771 115.700 -0.125 0.000 2.649 68 S HA 0.422 nan 4.470 nan 0.000 0.274 68 S C -2.055 172.627 174.600 0.136 0.000 1.176 68 S CA -0.354 57.850 58.200 0.007 0.000 0.988 68 S CB 1.822 65.005 63.200 -0.028 0.000 1.071 68 S HN 0.495 8.751 8.310 -0.091 0.000 0.478 69 I N 7.601 128.355 120.570 0.307 0.000 2.474 69 I HA 0.546 nan 4.170 nan 0.000 0.294 69 I C -1.800 174.452 176.117 0.225 0.000 1.005 69 I CA -0.816 60.615 61.300 0.220 0.000 1.113 69 I CB 2.496 40.621 38.000 0.208 0.000 1.289 69 I HN 0.240 8.769 8.210 0.531 0.000 0.436 70 S N 5.341 121.194 115.700 0.255 0.000 2.671 70 S HA 0.482 nan 4.470 nan 0.000 0.277 70 S C -2.494 172.281 174.600 0.292 0.000 1.165 70 S CA -1.123 57.234 58.200 0.261 0.000 0.822 70 S CB 2.481 65.834 63.200 0.254 0.000 1.150 70 S HN 0.498 8.985 8.310 0.296 0.000 0.479 71 K N -2.534 118.012 120.400 0.243 0.000 2.536 71 K HA 0.539 nan 4.320 nan 0.000 0.269 71 K C -1.916 174.806 176.600 0.203 0.000 0.965 71 K CA -1.112 55.260 56.287 0.142 0.000 0.860 71 K CB 3.368 35.893 32.500 0.042 0.000 1.423 71 K HN 0.025 8.405 8.250 0.218 0.000 0.438 72 D N 1.219 121.720 120.400 0.170 0.000 2.462 72 D HA 0.262 nan 4.640 nan 0.000 0.245 72 D C -0.324 176.010 176.300 0.056 0.000 1.122 72 D CA -1.714 52.381 54.000 0.159 0.000 0.864 72 D CB 1.463 42.413 40.800 0.251 0.000 1.098 72 D HN 0.392 8.785 8.370 0.038 0.000 0.541 73 N N 5.704 124.429 118.700 0.041 0.000 2.166 73 N HA -0.231 nan 4.740 nan 0.000 0.186 73 N C 1.682 177.188 175.510 -0.007 0.000 1.019 73 N CA 2.700 55.755 53.050 0.007 0.000 0.856 73 N CB 0.080 38.579 38.487 0.020 0.000 0.993 73 N HN 0.653 9.067 8.380 0.058 0.000 0.426 74 S N 0.138 115.845 115.700 0.010 0.000 2.387 74 S HA -0.019 nan 4.470 nan 0.000 0.226 74 S C 1.135 175.732 174.600 -0.005 0.000 1.026 74 S CA 2.567 60.768 58.200 0.002 0.000 0.972 74 S CB 0.160 63.368 63.200 0.014 0.000 0.814 74 S HN -0.349 8.088 8.310 0.027 -0.111 0.477 75 K N -0.007 120.401 120.400 0.013 0.000 2.432 75 K HA -0.031 nan 4.320 nan 0.000 0.196 75 K C -0.121 176.457 176.600 -0.038 0.000 1.038 75 K CA 0.221 56.514 56.287 0.011 0.000 0.986 75 K CB 0.131 32.673 32.500 0.071 0.000 0.782 75 K HN -0.810 7.714 8.250 0.035 -0.253 0.485 76 S N -3.245 112.409 115.700 -0.076 0.000 3.682 76 S HA -0.395 nan 4.470 nan 0.000 0.354 76 S C -1.626 172.864 174.600 -0.183 0.000 1.034 76 S CA 0.781 58.889 58.200 -0.154 0.000 1.084 76 S CB -1.327 61.758 63.200 -0.190 0.000 0.903 76 S HN -0.413 7.691 8.310 -0.055 0.173 0.470 77 Q N -2.962 116.727 119.800 -0.184 0.000 2.394 77 Q HA 0.772 nan 4.340 nan 0.000 0.273 77 Q C -1.908 173.755 176.000 -0.561 0.000 1.089 77 Q CA -1.133 54.463 55.803 -0.344 0.000 0.812 77 Q CB 4.443 32.982 28.738 -0.332 0.000 1.353 77 Q HN -0.639 7.554 8.270 -0.130 0.000 0.438 78 V N 0.329 119.871 119.914 -0.620 0.000 2.680 78 V HA 0.852 nan 4.120 nan 0.000 0.309 78 V C -1.877 173.898 176.094 -0.532 0.000 1.052 78 V CA -1.217 60.820 62.300 -0.439 0.000 0.908 78 V CB 3.054 34.812 31.823 -0.108 0.000 1.001 78 V HN 0.397 8.283 8.190 -0.507 0.000 0.431 79 F N 3.314 123.422 119.950 0.264 0.000 2.540 79 F HA 0.840 nan 4.527 nan 0.000 0.317 79 F C -1.879 173.919 175.800 -0.004 0.000 1.104 79 F CA -2.053 56.034 58.000 0.146 0.000 0.913 79 F CB 3.270 42.297 39.000 0.044 0.000 1.170 79 F HN 0.759 9.100 8.300 0.068 0.000 0.450 80 L N 2.688 123.783 121.223 -0.214 0.000 2.313 80 L HA 0.695 nan 4.340 nan 0.000 0.283 80 L C -2.058 174.627 176.870 -0.309 0.000 1.013 80 L CA -1.163 53.329 54.840 -0.581 0.000 0.816 80 L CB 2.880 44.047 42.059 -1.486 0.000 1.236 80 L HN 0.552 8.680 8.230 -0.170 0.000 0.419 81 K N 6.606 126.892 120.400 -0.191 0.000 2.345 81 K HA 0.772 nan 4.320 nan 0.000 0.255 81 K C -2.180 174.326 176.600 -0.156 0.000 0.934 81 K CA -1.182 55.017 56.287 -0.146 0.000 0.801 81 K CB 3.145 35.595 32.500 -0.083 0.000 1.137 81 K HN 0.855 9.007 8.250 -0.163 0.000 0.424 82 M N 3.468 122.974 119.600 -0.157 0.000 2.386 82 M HA 0.590 nan 4.480 nan 0.000 0.293 82 M C -2.811 173.426 176.300 -0.105 0.000 1.120 82 M CA -0.712 54.511 55.300 -0.129 0.000 0.909 82 M CB 4.304 36.814 32.600 -0.150 0.000 1.661 82 M HN 0.728 8.923 8.290 -0.158 0.000 0.452 83 N N 2.355 121.006 118.700 -0.081 0.000 2.831 83 N HA 0.431 nan 4.740 nan 0.000 0.276 83 N C -0.806 174.657 175.510 -0.079 0.000 1.416 83 N CA -0.775 52.227 53.050 -0.081 0.000 0.799 83 N CB 2.384 40.826 38.487 -0.076 0.000 1.554 83 N HN 0.446 8.785 8.380 -0.068 0.000 0.541 84 S N -3.257 112.376 115.700 -0.111 0.000 3.628 84 S HA -0.427 nan 4.470 nan 0.000 0.373 84 S C -0.633 173.747 174.600 -0.367 0.000 0.968 84 S CA 1.084 59.170 58.200 -0.189 0.000 1.215 84 S CB -1.782 61.350 63.200 -0.113 0.000 0.912 84 S HN 0.263 8.512 8.310 -0.102 0.000 0.495 85 L N -0.738 120.330 121.223 -0.257 0.000 2.456 85 L HA -0.085 nan 4.340 nan 0.000 0.272 85 L C 0.058 176.748 176.870 -0.300 0.000 1.189 85 L CA 0.530 55.258 54.840 -0.186 0.000 0.846 85 L CB 0.716 42.720 42.059 -0.091 0.000 1.111 85 L HN -0.274 7.840 8.230 -0.193 0.000 0.475 86 H N 1.396 120.470 119.070 0.007 0.000 2.834 86 H HA 0.221 nan 4.556 nan 0.000 0.369 86 H C 0.091 175.431 175.328 0.020 0.000 1.174 86 H CA -1.625 54.431 56.048 0.012 0.000 1.165 86 H CB 2.617 32.389 29.762 0.016 0.000 1.820 86 H HN -0.088 8.512 8.280 0.153 -0.228 0.558 87 T N -2.813 111.819 114.554 0.130 0.000 2.962 87 T HA -0.236 nan 4.350 nan 0.000 0.270 87 T C 1.282 176.034 174.700 0.088 0.000 1.088 87 T CA 2.942 65.093 62.100 0.086 0.000 1.127 87 T CB -0.094 68.809 68.868 0.059 0.000 0.883 87 T HN 0.316 8.630 8.240 0.123 0.000 0.493 88 D N 0.270 120.727 120.400 0.096 0.000 2.378 88 D HA -0.054 nan 4.640 nan 0.000 0.227 88 D C 0.115 176.464 176.300 0.082 0.000 1.012 88 D CA 2.126 56.165 54.000 0.065 0.000 0.905 88 D CB -0.854 39.962 40.800 0.026 0.000 0.895 88 D HN -0.133 8.286 8.370 0.117 0.022 0.532 89 D N -1.840 118.639 120.400 0.130 0.000 2.349 89 D HA 0.113 nan 4.640 nan 0.000 0.224 89 D C -0.317 176.106 176.300 0.205 0.000 1.029 89 D CA 0.536 54.645 54.000 0.181 0.000 0.879 89 D CB 0.108 41.028 40.800 0.201 0.000 0.906 89 D HN -0.473 7.809 8.370 0.145 0.175 0.528 90 T N 2.925 117.560 114.554 0.135 0.000 2.817 90 T HA -0.134 nan 4.350 nan 0.000 0.295 90 T C -1.314 173.451 174.700 0.108 0.000 0.958 90 T CA 1.966 64.141 62.100 0.125 0.000 1.157 90 T CB 0.027 68.941 68.868 0.076 0.000 0.898 90 T HN -0.656 7.478 8.240 0.105 0.169 0.536 91 A N 6.576 129.482 122.820 0.142 0.000 2.515 91 A HA 0.398 nan 4.320 nan 0.000 0.292 91 A C -2.957 174.649 177.584 0.036 0.000 1.065 91 A CA -0.230 51.812 52.037 0.009 0.000 0.641 91 A CB 2.990 21.862 19.000 -0.212 0.000 1.306 91 A HN 0.258 8.551 8.150 0.238 0.000 0.441 92 R N -1.023 119.431 120.500 -0.077 0.000 2.297 92 R HA 0.702 nan 4.340 nan 0.000 0.308 92 R C -1.149 174.995 176.300 -0.259 0.000 1.029 92 R CA -1.208 54.822 56.100 -0.117 0.000 0.929 92 R CB 1.786 31.974 30.300 -0.188 0.000 1.046 92 R HN 0.070 8.286 8.270 -0.089 0.000 0.461 93 Y N 5.826 126.036 120.300 -0.150 0.000 2.360 93 Y HA 0.566 nan 4.550 nan 0.000 0.337 93 Y C -1.226 174.661 175.900 -0.020 0.000 1.039 93 Y CA -1.006 57.108 58.100 0.023 0.000 1.109 93 Y CB 3.105 41.624 38.460 0.098 0.000 1.201 93 Y HN 0.635 8.972 8.280 0.094 0.000 0.458 94 Y N -0.188 120.342 120.300 0.384 0.000 2.442 94 Y HA 0.450 nan 4.550 nan 0.000 0.344 94 Y C -1.397 174.531 175.900 0.046 0.000 0.976 94 Y CA -1.630 56.625 58.100 0.258 0.000 1.040 94 Y CB 3.798 42.460 38.460 0.336 0.000 1.228 94 Y HN 0.468 9.081 8.280 0.556 0.000 0.451 95 c N -0.647 117.872 118.600 -0.136 0.000 2.366 95 c HA 0.998 nan 4.570 nan 0.000 0.345 95 c C -1.775 172.054 174.090 -0.434 0.000 1.209 95 c CA -4.251 51.665 56.329 -0.689 0.000 2.050 95 c CB 2.355 44.176 42.510 -1.148 0.000 2.359 95 c HN 0.607 9.087 8.230 -0.058 -0.285 0.527 96 A N 0.748 123.201 122.820 -0.611 0.000 2.455 96 A HA 0.735 nan 4.320 nan 0.000 0.300 96 A C -2.664 174.597 177.584 -0.537 0.000 1.040 96 A CA -1.123 50.482 52.037 -0.719 0.000 0.697 96 A CB 2.900 21.010 19.000 -1.482 0.000 1.265 96 A HN 0.601 8.355 8.150 -0.661 0.000 0.407 97 R N 2.317 122.569 120.500 -0.413 0.000 2.442 97 R HA 0.024 nan 4.340 nan 0.000 0.291 97 R C -1.445 174.653 176.300 -0.337 0.000 1.069 97 R CA -0.058 55.815 56.100 -0.378 0.000 1.022 97 R CB 1.277 31.249 30.300 -0.547 0.000 0.976 97 R HN 0.471 8.533 8.270 -0.347 0.000 0.443 98 E N 5.835 125.874 120.200 -0.268 0.000 2.156 98 E HA 0.334 nan 4.350 nan 0.000 0.279 98 E C -2.077 174.465 176.600 -0.097 0.000 0.965 98 E CA -1.017 55.246 56.400 -0.228 0.000 0.789 98 E CB 2.316 31.830 29.700 -0.309 0.000 1.098 98 E HN 0.411 8.522 8.360 -0.239 0.105 0.397 99 R N 7.716 128.175 120.500 -0.067 0.000 2.422 99 R HA 0.259 nan 4.340 nan 0.000 0.307 99 R C -1.374 174.899 176.300 -0.046 0.000 1.004 99 R CA -0.980 55.145 56.100 0.042 0.000 0.882 99 R CB 1.643 32.010 30.300 0.110 0.000 1.164 99 R HN 0.399 8.604 8.270 -0.107 0.000 0.489 100 D N 7.939 128.267 120.400 -0.120 0.000 2.740 100 D HA -0.367 nan 4.640 nan 0.000 0.231 100 D C -0.667 175.653 176.300 0.034 0.000 1.194 100 D CA 1.067 55.016 54.000 -0.084 0.000 0.673 100 D CB -0.845 39.997 40.800 0.070 0.000 0.995 100 D HN 0.835 9.109 8.370 -0.159 0.000 0.411 101 Y N -7.001 113.319 120.300 0.033 0.000 3.790 101 Y HA -0.434 nan 4.550 nan 0.000 0.226 101 Y C -1.291 174.601 175.900 -0.014 0.000 1.257 101 Y CA 1.085 59.192 58.100 0.010 0.000 1.765 101 Y CB -2.131 36.346 38.460 0.028 0.000 1.552 101 Y HN -0.014 7.806 8.280 -0.767 0.000 0.650 102 R N -3.246 117.252 120.500 -0.003 0.000 2.643 102 R HA 0.322 nan 4.340 nan 0.000 0.269 102 R C -2.567 173.690 176.300 -0.072 0.000 1.037 102 R CA -1.668 54.427 56.100 -0.007 0.000 0.894 102 R CB 2.417 32.722 30.300 0.008 0.000 1.238 102 R HN -0.528 7.701 8.270 -0.068 0.000 0.459 103 L N 2.944 124.130 121.223 -0.061 0.000 2.288 103 L HA 0.376 nan 4.340 nan 0.000 0.283 103 L C 0.143 176.969 176.870 -0.074 0.000 1.072 103 L CA -0.459 54.276 54.840 -0.176 0.000 0.862 103 L CB -0.083 41.791 42.059 -0.309 0.000 1.245 103 L HN 0.508 8.746 8.230 0.014 0.000 0.432 104 D N 4.006 124.308 120.400 -0.164 0.000 2.305 104 D HA -0.119 nan 4.640 nan 0.000 0.206 104 D C -0.397 175.643 176.300 -0.434 0.000 0.974 104 D CA 0.861 54.709 54.000 -0.254 0.000 0.871 104 D CB 0.612 41.234 40.800 -0.297 0.000 0.947 104 D HN 0.047 8.297 8.370 -0.200 0.000 0.516 105 Y N -1.532 118.715 120.300 -0.088 0.000 2.421 105 Y HA 0.223 nan 4.550 nan 0.000 0.339 105 Y C -2.086 173.784 175.900 -0.051 0.000 0.996 105 Y CA -0.514 57.575 58.100 -0.019 0.000 1.046 105 Y CB 3.314 41.686 38.460 -0.146 0.000 1.226 105 Y HN -0.936 7.250 8.280 -0.158 0.000 0.445 106 W N 0.571 121.893 121.300 0.037 0.000 2.844 106 W HA 0.405 nan 4.660 nan 0.000 0.340 106 W C -0.293 176.262 176.519 0.060 0.000 1.093 106 W CA -1.221 56.120 57.345 -0.007 0.000 1.212 106 W CB 3.096 32.496 29.460 -0.099 0.000 1.422 106 W HN 0.138 8.589 8.180 0.452 0.000 0.515 107 G N 0.195 109.180 108.800 0.310 0.000 2.621 107 G HA2 0.177 nan 3.960 nan 0.000 0.271 107 G HA3 0.177 nan 3.960 nan 0.000 0.271 107 G C -0.865 174.255 174.900 0.367 0.000 1.236 107 G CA -0.673 44.581 45.100 0.257 0.000 0.958 107 G HN 0.399 8.841 8.290 0.255 0.000 0.512 108 Q N -1.414 118.536 119.800 0.250 0.000 2.311 108 Q HA -0.117 nan 4.340 nan 0.000 0.203 108 Q C 0.234 176.347 176.000 0.187 0.000 0.954 108 Q CA 0.545 56.489 55.803 0.234 0.000 0.885 108 Q CB 0.823 29.638 28.738 0.129 0.000 0.963 108 Q HN 0.302 8.715 8.270 0.177 -0.037 0.471 109 G N -2.133 106.716 108.800 0.080 0.000 2.690 109 G HA2 -0.367 nan 3.960 nan 0.000 0.686 109 G HA3 -0.367 nan 3.960 nan 0.000 0.686 109 G C -1.553 173.303 174.900 -0.073 0.000 1.277 109 G CA -0.770 44.186 45.100 -0.240 0.000 0.799 109 G HN -0.526 8.240 8.290 0.156 -0.382 0.613 110 T N -1.551 112.985 114.554 -0.031 0.000 2.876 110 T HA 0.348 nan 4.350 nan 0.000 0.289 110 T C -0.801 173.925 174.700 0.043 0.000 1.014 110 T CA -1.311 60.807 62.100 0.029 0.000 0.986 110 T CB 2.572 71.479 68.868 0.066 0.000 1.021 110 T HN 0.117 8.339 8.240 -0.030 0.000 0.458 111 T N 4.798 119.373 114.554 0.036 0.000 2.817 111 T HA 0.524 nan 4.350 nan 0.000 0.293 111 T C -1.136 173.609 174.700 0.076 0.000 0.964 111 T CA 0.085 62.219 62.100 0.057 0.000 1.085 111 T CB 0.250 69.136 68.868 0.030 0.000 0.921 111 T HN 0.119 8.373 8.240 0.023 0.000 0.502 112 L N 7.765 129.065 121.223 0.127 0.000 2.362 112 L HA 0.438 nan 4.340 nan 0.000 0.275 112 L C -1.931 174.989 176.870 0.083 0.000 0.998 112 L CA -0.685 54.202 54.840 0.077 0.000 0.820 112 L CB 4.046 46.123 42.059 0.030 0.000 1.270 112 L HN 0.842 9.188 8.230 0.193 0.000 0.415 113 T N 8.979 123.559 114.554 0.043 0.000 2.797 113 T HA 0.420 nan 4.350 nan 0.000 0.279 113 T C -1.592 173.124 174.700 0.027 0.000 0.991 113 T CA -0.530 61.594 62.100 0.041 0.000 0.979 113 T CB 1.473 70.358 68.868 0.028 0.000 0.943 113 T HN 0.596 8.850 8.240 0.024 0.000 0.444 114 V N 6.955 126.891 119.914 0.036 0.000 2.364 114 V HA 0.511 nan 4.120 nan 0.000 0.272 114 V C -0.953 175.152 176.094 0.018 0.000 1.036 114 V CA -1.103 61.210 62.300 0.022 0.000 0.880 114 V CB -0.576 31.270 31.823 0.038 0.000 0.991 114 V HN 0.233 8.453 8.190 0.051 0.000 0.460 115 S N 8.577 124.280 115.700 0.005 0.000 2.481 115 S HA 0.244 nan 4.470 nan 0.000 0.267 115 S C -0.671 173.929 174.600 0.001 0.000 1.174 115 S CA -0.435 57.767 58.200 0.004 0.000 1.027 115 S CB 1.120 64.319 63.200 -0.002 0.000 1.117 115 S HN 0.641 8.949 8.310 -0.003 0.000 0.495 116 S N 0.000 115.699 115.700 -0.002 0.000 2.498 116 S HA 0.000 nan 4.470 nan 0.000 0.327 116 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 116 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 116 S HN 0.000 8.309 8.310 -0.002 0.000 0.517