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 1ar1_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGD LVQPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAS DATA SEQUENCE INNGGGRTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcVRHE DATA SEQUENCE YYYAMDYWGQ GTTVTVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.554 176.600 -0.077 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 2 V N 4.364 124.175 119.914 -0.171 0.000 2.406 2 V HA 0.379 4.498 4.120 -0.002 0.000 0.272 2 V C -0.027 175.928 176.094 -0.231 0.000 1.043 2 V CA 0.036 62.186 62.300 -0.250 0.000 0.915 2 V CB 0.949 32.340 31.823 -0.720 0.000 0.988 2 V HN 0.210 nan 8.190 nan 0.000 0.466 3 K N 4.646 124.999 120.400 -0.078 0.000 2.543 3 K HA 0.729 5.048 4.320 -0.002 0.000 0.255 3 K C -2.095 174.513 176.600 0.014 0.000 0.934 3 K CA -0.943 55.323 56.287 -0.034 0.000 0.810 3 K CB 1.817 34.306 32.500 -0.019 0.000 1.315 3 K HN 0.320 nan 8.250 nan 0.000 0.433 4 L N 2.530 123.772 121.223 0.031 0.000 2.296 4 L HA 0.354 4.692 4.340 -0.002 0.000 0.286 4 L C -0.420 176.470 176.870 0.033 0.000 1.023 4 L CA -0.383 54.473 54.840 0.026 0.000 0.812 4 L CB 1.759 43.825 42.059 0.010 0.000 1.223 4 L HN 0.565 nan 8.230 nan 0.000 0.421 5 Q N 4.080 123.889 119.800 0.015 0.000 2.456 5 Q HA 0.250 4.589 4.340 -0.002 0.000 0.252 5 Q C -0.640 175.400 176.000 0.066 0.000 1.042 5 Q CA -0.507 55.320 55.803 0.041 0.000 0.766 5 Q CB 1.877 30.627 28.738 0.020 0.000 1.196 5 Q HN 0.588 nan 8.270 nan 0.000 0.504 6 E N 1.172 121.443 120.200 0.118 0.000 2.313 6 E HA 0.504 4.853 4.350 -0.002 0.000 0.272 6 E C -0.423 176.280 176.600 0.171 0.000 1.038 6 E CA -0.398 56.127 56.400 0.208 0.000 0.863 6 E CB 1.415 31.333 29.700 0.365 0.000 1.060 6 E HN 0.411 nan 8.360 nan 0.000 0.402 7 S N -0.406 115.401 115.700 0.178 0.000 2.638 7 S HA 0.724 5.193 4.470 -0.002 0.000 0.274 7 S C 0.550 175.195 174.600 0.076 0.000 1.157 7 S CA -0.302 57.960 58.200 0.104 0.000 0.826 7 S CB 1.498 64.745 63.200 0.079 0.000 1.139 7 S HN 1.128 nan 8.310 nan 0.000 0.474 8 G N -0.268 108.545 108.800 0.022 0.000 2.231 8 G HA2 0.039 3.998 3.960 -0.002 0.000 0.206 8 G HA3 0.039 3.998 3.960 -0.002 0.000 0.206 8 G C 0.608 175.465 174.900 -0.071 0.000 0.996 8 G CA -0.058 45.025 45.100 -0.029 0.000 0.645 8 G HN 1.626 nan 8.290 nan 0.000 0.498 9 G N 0.193 108.961 108.800 -0.054 0.000 2.313 9 G HA2 0.465 4.424 3.960 -0.002 0.000 0.250 9 G HA3 0.465 4.424 3.960 -0.002 0.000 0.250 9 G C -0.397 174.469 174.900 -0.056 0.000 1.281 9 G CA 1.201 46.258 45.100 -0.072 0.000 0.917 9 G HN 0.423 nan 8.290 nan 0.000 0.501 10 D N 0.205 120.561 120.400 -0.073 0.000 2.677 10 D HA 0.382 5.021 4.640 -0.002 0.000 0.298 10 D C -1.180 175.092 176.300 -0.048 0.000 1.250 10 D CA -0.682 53.287 54.000 -0.052 0.000 0.888 10 D CB 1.556 42.322 40.800 -0.057 0.000 1.397 10 D HN 0.315 nan 8.370 nan 0.000 0.461 11 L N 1.611 122.815 121.223 -0.033 0.000 2.264 11 L HA 0.656 4.995 4.340 -0.002 0.000 0.289 11 L C -1.322 175.530 176.870 -0.030 0.000 1.044 11 L CA -0.132 54.694 54.840 -0.023 0.000 0.807 11 L CB 0.802 42.853 42.059 -0.012 0.000 1.192 11 L HN 0.211 nan 8.230 nan 0.000 0.425 12 V N 4.200 124.095 119.914 -0.032 0.000 3.113 12 V HA 0.541 4.660 4.120 -0.002 0.000 0.316 12 V C -0.257 175.826 176.094 -0.018 0.000 1.125 12 V CA -0.851 61.428 62.300 -0.034 0.000 1.026 12 V CB 1.983 33.773 31.823 -0.055 0.000 1.080 12 V HN 0.773 nan 8.190 nan 0.000 0.444 13 Q N 1.125 120.915 119.800 -0.017 0.000 2.226 13 Q HA 0.417 4.756 4.340 -0.002 0.000 0.256 13 Q C -2.604 173.394 176.000 -0.003 0.000 0.962 13 Q CA -1.880 53.918 55.803 -0.007 0.000 0.887 13 Q CB 1.368 30.101 28.738 -0.008 0.000 1.282 13 Q HN 0.441 nan 8.270 nan 0.000 0.449 14 P HA -0.102 nan 4.420 nan 0.000 0.261 14 P C 0.397 177.702 177.300 0.007 0.000 1.173 14 P CA 1.478 64.585 63.100 0.011 0.000 0.760 14 P CB 0.262 31.969 31.700 0.012 0.000 0.783 15 G N 2.041 110.849 108.800 0.012 0.000 2.199 15 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.254 15 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.254 15 G C 0.632 175.532 174.900 -0.001 0.000 0.982 15 G CA -0.179 44.926 45.100 0.008 0.000 0.632 15 G HN 0.886 nan 8.290 nan 0.000 0.529 16 G N -0.135 108.660 108.800 -0.008 0.000 2.537 16 G HA2 0.593 4.552 3.960 -0.002 0.000 0.273 16 G HA3 0.593 4.552 3.960 -0.002 0.000 0.273 16 G C 0.275 175.151 174.900 -0.040 0.000 1.189 16 G CA 0.787 45.872 45.100 -0.025 0.000 0.881 16 G HN 0.703 nan 8.290 nan 0.000 0.535 17 S N -1.310 114.354 115.700 -0.059 0.000 2.730 17 S HA 0.778 5.246 4.470 -0.002 0.000 0.284 17 S C -0.710 173.814 174.600 -0.127 0.000 1.153 17 S CA -0.338 57.808 58.200 -0.091 0.000 0.995 17 S CB 1.458 64.610 63.200 -0.081 0.000 1.058 17 S HN 0.619 nan 8.310 nan 0.000 0.552 18 L N 1.098 122.215 121.223 -0.177 0.000 2.789 18 L HA 0.408 4.747 4.340 -0.002 0.000 0.254 18 L C -1.719 174.997 176.870 -0.258 0.000 0.952 18 L CA -0.158 54.557 54.840 -0.208 0.000 0.942 18 L CB 1.608 43.519 42.059 -0.247 0.000 1.502 18 L HN 0.635 nan 8.230 nan 0.000 0.425 19 K N 4.196 124.464 120.400 -0.220 0.000 2.535 19 K HA 0.671 4.990 4.320 -0.002 0.000 0.253 19 K C -1.477 175.013 176.600 -0.183 0.000 0.953 19 K CA -0.555 55.602 56.287 -0.217 0.000 0.863 19 K CB 0.999 33.393 32.500 -0.177 0.000 1.111 19 K HN 0.650 nan 8.250 nan 0.000 0.431 20 L N 1.845 122.911 121.223 -0.262 0.000 2.421 20 L HA 0.439 4.778 4.340 -0.002 0.000 0.263 20 L C 0.027 176.980 176.870 0.139 0.000 1.122 20 L CA -0.542 54.185 54.840 -0.188 0.000 0.804 20 L CB 1.746 43.465 42.059 -0.566 0.000 1.150 20 L HN 0.602 nan 8.230 nan 0.000 0.457 21 S N -0.199 115.694 115.700 0.323 0.000 2.569 21 S HA 0.521 4.990 4.470 -0.002 0.000 0.280 21 S C -1.445 173.406 174.600 0.417 0.000 1.111 21 S CA -0.583 57.895 58.200 0.463 0.000 0.887 21 S CB 2.148 65.571 63.200 0.372 0.000 1.095 21 S HN 0.701 nan 8.310 nan 0.000 0.476 22 c N 2.395 121.122 118.600 0.212 0.000 2.481 22 c HA 0.859 5.428 4.570 -0.002 0.000 0.324 22 c C -0.564 173.460 174.090 -0.110 0.000 1.170 22 c CA -0.304 56.038 56.329 0.020 0.000 1.361 22 c CB -0.302 42.078 42.510 -0.217 0.000 1.977 22 c HN 0.982 nan 8.230 nan 0.000 0.459 23 A N 4.783 127.546 122.820 -0.095 0.000 2.293 23 A HA 0.806 5.125 4.320 -0.002 0.000 0.312 23 A C 0.142 177.628 177.584 -0.163 0.000 1.309 23 A CA 0.099 52.034 52.037 -0.170 0.000 0.839 23 A CB 0.519 19.451 19.000 -0.113 0.000 1.155 23 A HN 1.795 nan 8.150 nan 0.000 0.501 24 A N 2.339 124.998 122.820 -0.268 0.000 2.302 24 A HA 0.870 5.189 4.320 -0.002 0.000 0.285 24 A C 0.355 177.755 177.584 -0.306 0.000 1.105 24 A CA 0.220 52.145 52.037 -0.186 0.000 0.816 24 A CB 0.361 19.320 19.000 -0.069 0.000 1.067 24 A HN 2.064 nan 8.150 nan 0.000 0.489 25 S N -0.924 114.620 115.700 -0.259 0.000 2.578 25 S HA 0.598 5.067 4.470 -0.002 0.000 0.285 25 S C 0.043 174.549 174.600 -0.157 0.000 1.126 25 S CA 0.036 58.080 58.200 -0.259 0.000 0.878 25 S CB 0.805 63.909 63.200 -0.160 0.000 1.091 25 S HN 2.627 nan 8.310 nan 0.000 0.450 26 G N 0.552 109.256 108.800 -0.160 0.000 2.148 26 G HA2 0.112 4.071 3.960 -0.002 0.000 0.203 26 G HA3 0.112 4.071 3.960 -0.002 0.000 0.203 26 G C -0.294 174.650 174.900 0.073 0.000 0.993 26 G CA 0.358 45.436 45.100 -0.036 0.000 0.661 26 G HN 2.150 nan 8.290 nan 0.000 0.518 27 F N -2.408 117.481 119.950 -0.102 0.000 2.744 27 F HA 0.629 5.155 4.527 -0.001 0.000 0.311 27 F C -0.177 175.623 175.800 -0.000 0.000 1.144 27 F CA -0.807 57.142 58.000 -0.086 0.000 0.938 27 F CB 0.366 39.222 39.000 -0.241 0.000 1.292 27 F HN 0.026 nan 8.300 nan 0.000 0.444 28 T N 3.593 118.251 114.554 0.173 0.000 3.162 28 T HA 0.030 4.379 4.350 -0.002 0.000 0.264 28 T C 0.859 175.692 174.700 0.220 0.000 0.959 28 T CA 0.183 62.361 62.100 0.130 0.000 1.118 28 T CB -0.797 68.183 68.868 0.186 0.000 0.979 28 T HN 0.594 nan 8.240 nan 0.000 0.679 29 F N 2.891 122.633 119.950 -0.347 0.000 2.184 29 F HA -0.230 4.296 4.527 -0.002 0.000 0.301 29 F C 2.438 178.308 175.800 0.117 0.000 1.076 29 F CA 1.718 59.589 58.000 -0.214 0.000 1.295 29 F CB -0.246 38.510 39.000 -0.405 0.000 1.026 29 F HN 0.502 nan 8.300 nan 0.000 0.494 30 S N -0.599 115.186 115.700 0.140 0.000 2.399 30 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 30 S C 1.691 176.297 174.600 0.011 0.000 1.022 30 S CA 1.267 59.504 58.200 0.062 0.000 0.983 30 S CB -0.652 62.603 63.200 0.091 0.000 0.803 30 S HN 0.529 nan 8.310 nan 0.000 0.480 31 S N -0.025 115.724 115.700 0.082 0.000 2.552 31 S HA 0.426 4.895 4.470 -0.002 0.000 0.246 31 S C -0.627 173.839 174.600 -0.223 0.000 1.019 31 S CA -0.753 57.415 58.200 -0.053 0.000 1.045 31 S CB -0.394 62.753 63.200 -0.088 0.000 0.784 31 S HN 0.423 nan 8.310 nan 0.000 0.453 32 Y N 0.382 120.614 120.300 -0.113 0.000 2.492 32 Y HA 0.465 5.013 4.550 -0.002 0.000 0.346 32 Y C 0.300 176.102 175.900 -0.163 0.000 0.997 32 Y CA -0.886 57.135 58.100 -0.131 0.000 1.025 32 Y CB 1.894 40.294 38.460 -0.099 0.000 1.263 32 Y HN 0.008 nan 8.280 nan 0.000 0.454 33 T N 5.371 119.955 114.554 0.049 0.000 2.832 33 T HA 0.422 4.770 4.350 -0.002 0.000 0.296 33 T C -0.160 174.634 174.700 0.156 0.000 0.968 33 T CA -0.373 61.785 62.100 0.097 0.000 1.107 33 T CB 0.081 69.013 68.868 0.106 0.000 0.916 33 T HN 0.283 nan 8.240 nan 0.000 0.517 34 M N 2.222 121.874 119.600 0.086 0.000 2.598 34 M HA 0.600 5.079 4.480 -0.002 0.000 0.317 34 M C 0.017 176.329 176.300 0.021 0.000 1.179 34 M CA -0.696 54.578 55.300 -0.044 0.000 0.936 34 M CB 1.928 34.450 32.600 -0.130 0.000 1.713 34 M HN 0.476 nan 8.290 nan 0.000 0.460 35 S N 0.099 115.668 115.700 -0.219 0.000 2.618 35 S HA 0.690 5.159 4.470 -0.002 0.000 0.277 35 S C -2.048 172.361 174.600 -0.317 0.000 1.138 35 S CA -0.661 57.449 58.200 -0.151 0.000 0.844 35 S CB 1.660 64.738 63.200 -0.203 0.000 1.127 35 S HN 0.638 nan 8.310 nan 0.000 0.474 36 W N 1.376 122.625 121.300 -0.084 0.000 2.471 36 W HA 0.680 5.338 4.660 -0.002 0.000 0.318 36 W C -1.054 175.406 176.519 -0.098 0.000 1.034 36 W CA -0.483 56.861 57.345 -0.002 0.000 1.224 36 W CB 1.475 31.045 29.460 0.184 0.000 1.335 36 W HN 0.298 nan 8.180 nan 0.000 0.452 37 V N 4.852 124.856 119.914 0.150 0.000 2.588 37 V HA 0.540 4.659 4.120 -0.002 0.000 0.304 37 V C -0.152 176.063 176.094 0.203 0.000 1.042 37 V CA -1.212 61.118 62.300 0.050 0.000 0.877 37 V CB 1.772 33.489 31.823 -0.177 0.000 0.996 37 V HN 0.573 nan 8.190 nan 0.000 0.425 38 R N 3.599 124.132 120.500 0.056 0.000 2.668 38 R HA 0.741 5.080 4.340 -0.002 0.000 0.279 38 R C -0.720 175.600 176.300 0.033 0.000 0.976 38 R CA -0.827 55.175 56.100 -0.163 0.000 0.978 38 R CB 1.958 31.813 30.300 -0.741 0.000 1.133 38 R HN 0.652 nan 8.270 nan 0.000 0.484 39 Q N 2.467 122.293 119.800 0.044 0.000 2.413 39 Q HA 0.174 4.512 4.340 -0.002 0.000 0.258 39 Q C -0.735 175.288 176.000 0.038 0.000 1.037 39 Q CA -0.646 55.224 55.803 0.111 0.000 0.764 39 Q CB 1.570 30.453 28.738 0.242 0.000 1.217 39 Q HN 0.853 nan 8.270 nan 0.000 0.490 40 T N 1.132 115.705 114.554 0.033 0.000 2.791 40 T HA 0.128 4.477 4.350 -0.002 0.000 0.323 40 T C -1.769 172.957 174.700 0.044 0.000 1.082 40 T CA -1.007 61.114 62.100 0.035 0.000 1.084 40 T CB 0.413 69.306 68.868 0.041 0.000 0.992 40 T HN 0.426 nan 8.240 nan 0.000 0.547 41 P HA -0.052 nan 4.420 nan 0.000 0.219 41 P C 1.023 178.345 177.300 0.037 0.000 1.146 41 P CA 0.966 64.090 63.100 0.041 0.000 0.808 41 P CB -0.037 31.687 31.700 0.040 0.000 0.779 42 E N -0.592 119.630 120.200 0.036 0.000 2.478 42 E HA -0.060 4.289 4.350 -0.002 0.000 0.198 42 E C 0.545 177.165 176.600 0.033 0.000 1.046 42 E CA 0.411 56.831 56.400 0.032 0.000 0.870 42 E CB -0.380 29.339 29.700 0.032 0.000 0.818 42 E HN 0.034 nan 8.360 nan 0.000 0.527 43 K N -0.354 120.070 120.400 0.040 0.000 3.470 43 K HA -0.143 4.176 4.320 -0.002 0.000 0.305 43 K C -0.652 175.976 176.600 0.047 0.000 1.363 43 K CA 0.392 56.704 56.287 0.042 0.000 0.927 43 K CB -1.173 31.344 32.500 0.029 0.000 1.355 43 K HN 0.123 nan 8.250 nan 0.000 0.466 44 R N 0.808 121.340 120.500 0.052 0.000 2.390 44 R HA 0.350 4.689 4.340 -0.002 0.000 0.291 44 R C 0.673 177.024 176.300 0.084 0.000 1.070 44 R CA -0.456 55.680 56.100 0.061 0.000 1.014 44 R CB 0.457 30.791 30.300 0.057 0.000 1.007 44 R HN 0.083 nan 8.270 nan 0.000 0.466 45 L N 3.028 124.314 121.223 0.105 0.000 2.276 45 L HA 0.302 4.640 4.340 -0.002 0.000 0.286 45 L C 0.360 177.329 176.870 0.166 0.000 1.061 45 L CA -0.007 54.925 54.840 0.153 0.000 0.807 45 L CB 0.876 43.044 42.059 0.181 0.000 1.177 45 L HN 0.409 nan 8.230 nan 0.000 0.429 46 E N 3.191 123.490 120.200 0.167 0.000 2.234 46 E HA 0.170 4.519 4.350 -0.002 0.000 0.266 46 E C -1.248 175.506 176.600 0.255 0.000 0.877 46 E CA -0.728 55.788 56.400 0.193 0.000 0.758 46 E CB 2.211 31.992 29.700 0.135 0.000 1.170 46 E HN 0.455 nan 8.360 nan 0.000 0.415 47 W N 3.729 125.097 121.300 0.113 0.000 2.193 47 W HA 0.043 4.702 4.660 -0.002 0.000 0.338 47 W C -0.006 176.614 176.519 0.169 0.000 1.310 47 W CA 0.243 57.669 57.345 0.135 0.000 1.243 47 W CB 0.949 30.463 29.460 0.091 0.000 1.165 47 W HN 0.401 nan 8.180 nan 0.000 0.566 48 V N 3.617 123.781 119.914 0.416 0.000 2.996 48 V HA 0.364 4.483 4.120 -0.002 0.000 0.235 48 V C 0.328 176.796 176.094 0.623 0.000 1.205 48 V CA 0.912 63.500 62.300 0.480 0.000 1.225 48 V CB -0.074 32.042 31.823 0.488 0.000 0.995 48 V HN 0.591 nan 8.190 nan 0.000 0.484 49 A N -0.810 122.365 122.820 0.592 0.000 2.594 49 A HA 0.762 5.081 4.320 -0.002 0.000 0.296 49 A C -0.963 176.905 177.584 0.473 0.000 1.061 49 A CA -0.226 52.137 52.037 0.544 0.000 0.689 49 A CB 1.749 21.135 19.000 0.644 0.000 1.280 49 A HN 0.037 nan 8.150 nan 0.000 0.406 50 S N 0.172 116.115 115.700 0.405 0.000 2.542 50 S HA 0.836 5.305 4.470 -0.002 0.000 0.293 50 S C -1.079 173.718 174.600 0.328 0.000 1.089 50 S CA -0.405 58.083 58.200 0.480 0.000 0.961 50 S CB 1.434 65.034 63.200 0.666 0.000 1.062 50 S HN 0.930 nan 8.310 nan 0.000 0.483 51 I N 3.530 124.288 120.570 0.313 0.000 2.644 51 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 51 I C -0.859 175.380 176.117 0.203 0.000 1.180 51 I CA -0.713 60.711 61.300 0.207 0.000 1.040 51 I CB 1.517 39.619 38.000 0.169 0.000 1.255 51 I HN 0.784 nan 8.210 nan 0.000 0.422 52 N N 6.184 124.992 118.700 0.180 0.000 2.322 52 N HA 0.128 4.867 4.740 -0.002 0.000 0.270 52 N C 0.433 175.972 175.510 0.049 0.000 1.286 52 N CA -0.187 52.944 53.050 0.136 0.000 0.948 52 N CB 0.160 38.731 38.487 0.140 0.000 1.164 52 N HN 0.618 nan 8.380 nan 0.000 0.551 53 N N -0.455 118.252 118.700 0.011 0.000 2.018 53 N HA -0.165 4.574 4.740 -0.002 0.000 0.196 53 N C 1.526 177.033 175.510 -0.004 0.000 1.043 53 N CA 2.141 55.174 53.050 -0.030 0.000 0.856 53 N CB -0.729 37.734 38.487 -0.039 0.000 1.042 53 N HN 0.808 nan 8.380 nan 0.000 0.423 54 G N -0.487 108.323 108.800 0.017 0.000 2.572 54 G HA2 0.175 4.134 3.960 -0.002 0.000 0.216 54 G HA3 0.175 4.134 3.960 -0.002 0.000 0.216 54 G C 1.000 175.928 174.900 0.047 0.000 1.133 54 G CA 0.759 45.878 45.100 0.031 0.000 0.791 54 G HN 0.575 nan 8.290 nan 0.000 0.538 55 G N -1.067 107.763 108.800 0.051 0.000 2.136 55 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.242 55 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.242 55 G C 1.172 176.099 174.900 0.046 0.000 0.989 55 G CA 0.617 45.755 45.100 0.065 0.000 0.682 55 G HN 1.049 nan 8.290 nan 0.000 0.522 56 G N -0.569 108.248 108.800 0.028 0.000 2.551 56 G HA2 0.294 4.253 3.960 -0.002 0.000 0.216 56 G HA3 0.294 4.253 3.960 -0.002 0.000 0.216 56 G C 0.810 175.693 174.900 -0.028 0.000 1.137 56 G CA 0.339 45.446 45.100 0.012 0.000 0.798 56 G HN 0.555 nan 8.290 nan 0.000 0.536 57 R N 0.837 121.300 120.500 -0.061 0.000 2.494 57 R HA 0.493 4.832 4.340 -0.002 0.000 0.305 57 R C -1.006 175.082 176.300 -0.353 0.000 0.959 57 R CA -0.298 55.671 56.100 -0.219 0.000 0.864 57 R CB 1.586 31.770 30.300 -0.192 0.000 1.159 57 R HN 0.172 nan 8.270 nan 0.000 0.446 58 T N -0.635 113.609 114.554 -0.517 0.000 2.893 58 T HA 0.619 4.968 4.350 -0.002 0.000 0.291 58 T C -0.871 173.327 174.700 -0.837 0.000 1.028 58 T CA -0.783 60.997 62.100 -0.532 0.000 0.995 58 T CB 1.167 69.867 68.868 -0.281 0.000 1.051 58 T HN 0.448 nan 8.240 nan 0.000 0.470 59 Y N 0.550 120.616 120.300 -0.390 0.000 2.406 59 Y HA 0.673 5.222 4.550 -0.001 0.000 0.340 59 Y C -1.042 174.624 175.900 -0.389 0.000 0.975 59 Y CA -1.186 56.744 58.100 -0.284 0.000 1.056 59 Y CB 1.794 40.160 38.460 -0.156 0.000 1.210 59 Y HN 0.700 nan 8.280 nan 0.000 0.448 60 Y N 1.685 122.116 120.300 0.218 0.000 2.524 60 Y HA 0.602 5.150 4.550 -0.002 0.000 0.347 60 Y C -2.624 173.336 175.900 0.100 0.000 1.005 60 Y CA -2.894 55.318 58.100 0.187 0.000 1.025 60 Y CB 1.731 40.276 38.460 0.141 0.000 1.275 60 Y HN 0.392 nan 8.280 nan 0.000 0.460 61 P HA 0.173 nan 4.420 nan 0.000 0.277 61 P C 0.119 177.471 177.300 0.086 0.000 1.240 61 P CA -0.314 62.861 63.100 0.125 0.000 0.798 61 P CB 0.972 32.750 31.700 0.130 0.000 0.979 62 D N 0.242 120.666 120.400 0.040 0.000 2.311 62 D HA -0.134 4.505 4.640 -0.002 0.000 0.212 62 D C 1.594 177.878 176.300 -0.027 0.000 0.972 62 D CA 1.679 55.685 54.000 0.010 0.000 0.887 62 D CB -0.271 40.532 40.800 0.004 0.000 0.915 62 D HN 0.533 nan 8.370 nan 0.000 0.497 63 T N -0.726 113.812 114.554 -0.027 0.000 2.720 63 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 63 T C 2.012 176.605 174.700 -0.178 0.000 1.037 63 T CA 1.737 63.797 62.100 -0.067 0.000 1.144 63 T CB -0.494 68.355 68.868 -0.032 0.000 0.864 63 T HN 0.158 nan 8.240 nan 0.000 0.444 64 V N -2.710 117.064 119.914 -0.234 0.000 3.528 64 V HA 0.473 4.592 4.120 -0.002 0.000 0.294 64 V C 0.610 176.481 176.094 -0.372 0.000 1.404 64 V CA -0.924 61.053 62.300 -0.539 0.000 1.065 64 V CB -0.728 30.563 31.823 -0.887 0.000 0.904 64 V HN 0.263 nan 8.190 nan 0.000 0.435 65 K N 1.495 121.786 120.400 -0.182 0.000 2.472 65 K HA 0.392 4.711 4.320 -0.002 0.000 0.280 65 K C 1.412 177.913 176.600 -0.166 0.000 1.028 65 K CA 1.313 57.506 56.287 -0.157 0.000 1.045 65 K CB 0.175 32.663 32.500 -0.021 0.000 0.902 65 K HN 0.756 nan 8.250 nan 0.000 0.478 66 G N 3.604 112.281 108.800 -0.204 0.000 2.234 66 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.260 66 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.260 66 G C 0.903 175.752 174.900 -0.084 0.000 0.987 66 G CA 0.538 45.567 45.100 -0.118 0.000 0.625 66 G HN 0.709 nan 8.290 nan 0.000 0.532 67 R N -1.247 119.199 120.500 -0.090 0.000 2.121 67 R HA 0.361 4.700 4.340 -0.002 0.000 0.206 67 R C 0.635 177.108 176.300 0.288 0.000 1.094 67 R CA 0.416 56.553 56.100 0.060 0.000 1.055 67 R CB 0.108 30.416 30.300 0.014 0.000 0.964 67 R HN 0.268 nan 8.270 nan 0.000 0.473 68 F N 1.165 121.001 119.950 -0.189 0.000 2.378 68 F HA 0.369 4.895 4.527 -0.001 0.000 0.325 68 F C 0.292 175.932 175.800 -0.268 0.000 1.097 68 F CA -0.880 57.017 58.000 -0.172 0.000 1.079 68 F CB 1.453 40.409 39.000 -0.074 0.000 1.240 68 F HN -0.244 nan 8.300 nan 0.000 0.519 69 T N 3.236 117.852 114.554 0.103 0.000 3.186 69 T HA 0.345 4.694 4.350 -0.002 0.000 0.320 69 T C -0.464 174.411 174.700 0.292 0.000 0.955 69 T CA -0.355 61.840 62.100 0.159 0.000 1.030 69 T CB 0.930 69.849 68.868 0.085 0.000 1.013 69 T HN 0.471 nan 8.240 nan 0.000 0.454 70 I N 3.573 124.456 120.570 0.521 0.000 2.612 70 I HA 0.683 4.852 4.170 -0.002 0.000 0.295 70 I C 0.082 176.416 176.117 0.362 0.000 1.011 70 I CA 0.330 61.904 61.300 0.458 0.000 1.326 70 I CB 0.720 39.034 38.000 0.524 0.000 1.427 70 I HN 0.784 nan 8.210 nan 0.000 0.537 71 S N 6.475 122.397 115.700 0.369 0.000 2.587 71 S HA 0.698 5.167 4.470 -0.002 0.000 0.269 71 S C -1.058 173.736 174.600 0.324 0.000 1.154 71 S CA -1.107 57.282 58.200 0.315 0.000 0.824 71 S CB 1.994 65.374 63.200 0.300 0.000 1.118 71 S HN 0.899 nan 8.310 nan 0.000 0.462 72 R N 0.109 120.768 120.500 0.264 0.000 2.764 72 R HA 0.720 5.059 4.340 -0.002 0.000 0.270 72 R C -2.188 174.235 176.300 0.205 0.000 1.014 72 R CA -0.792 55.446 56.100 0.230 0.000 0.904 72 R CB 1.615 32.083 30.300 0.279 0.000 1.236 72 R HN 0.615 nan 8.270 nan 0.000 0.466 73 D N 0.858 121.342 120.400 0.141 0.000 2.402 73 D HA 0.197 4.836 4.640 -0.002 0.000 0.252 73 D C -0.309 176.044 176.300 0.089 0.000 1.294 73 D CA -0.421 53.643 54.000 0.107 0.000 0.948 73 D CB 1.260 42.106 40.800 0.078 0.000 1.202 73 D HN 0.592 nan 8.370 nan 0.000 0.561 74 N N 1.587 120.409 118.700 0.203 0.000 2.381 74 N HA -0.114 4.625 4.740 -0.002 0.000 0.182 74 N C 1.484 177.043 175.510 0.082 0.000 1.025 74 N CA 0.520 53.724 53.050 0.257 0.000 0.888 74 N CB 0.490 39.108 38.487 0.217 0.000 0.965 74 N HN 0.408 nan 8.380 nan 0.000 0.438 75 A N 1.588 124.427 122.820 0.031 0.000 1.898 75 A HA -0.029 4.290 4.320 -0.002 0.000 0.214 75 A C 1.987 179.534 177.584 -0.062 0.000 1.183 75 A CA 1.021 53.055 52.037 -0.005 0.000 0.622 75 A CB -0.051 18.956 19.000 0.012 0.000 0.824 75 A HN 0.123 nan 8.150 nan 0.000 0.444 76 K N -0.840 119.503 120.400 -0.095 0.000 2.404 76 K HA 0.079 4.397 4.320 -0.002 0.000 0.194 76 K C -0.299 176.115 176.600 -0.310 0.000 1.023 76 K CA 0.145 56.343 56.287 -0.148 0.000 1.094 76 K CB 0.146 32.596 32.500 -0.083 0.000 0.841 76 K HN 0.391 nan 8.250 nan 0.000 0.523 77 N N 1.634 120.056 118.700 -0.462 0.000 2.721 77 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 77 N C -1.129 173.668 175.510 -1.188 0.000 1.072 77 N CA 1.547 54.032 53.050 -0.943 0.000 0.710 77 N CB -1.263 36.870 38.487 -0.592 0.000 0.993 77 N HN 0.477 nan 8.380 nan 0.000 0.547 78 T N -3.198 110.769 114.554 -0.979 0.000 2.900 78 T HA 0.679 5.027 4.350 -0.002 0.000 0.295 78 T C -0.537 173.775 174.700 -0.648 0.000 1.044 78 T CA -1.048 60.599 62.100 -0.755 0.000 0.995 78 T CB 2.466 71.009 68.868 -0.541 0.000 1.072 78 T HN 0.146 nan 8.240 nan 0.000 0.473 79 L N 2.494 123.473 121.223 -0.406 0.000 2.346 79 L HA 0.771 5.110 4.340 -0.002 0.000 0.276 79 L C -1.885 174.985 176.870 -0.001 0.000 1.006 79 L CA -0.752 54.030 54.840 -0.097 0.000 0.817 79 L CB 0.990 43.080 42.059 0.052 0.000 1.272 79 L HN 0.780 nan 8.230 nan 0.000 0.421 80 Y N 4.611 125.167 120.300 0.426 0.000 2.562 80 Y HA 0.746 5.295 4.550 -0.002 0.000 0.343 80 Y C -0.844 175.281 175.900 0.375 0.000 1.025 80 Y CA -1.140 57.189 58.100 0.380 0.000 1.082 80 Y CB 1.908 40.476 38.460 0.180 0.000 1.264 80 Y HN 0.515 nan 8.280 nan 0.000 0.478 81 L N 2.489 123.811 121.223 0.166 0.000 2.518 81 L HA 0.440 4.779 4.340 -0.002 0.000 0.262 81 L C -1.144 175.548 176.870 -0.297 0.000 0.982 81 L CA -0.706 53.988 54.840 -0.243 0.000 0.873 81 L CB 1.445 42.863 42.059 -1.068 0.000 1.198 81 L HN 0.666 nan 8.230 nan 0.000 0.427 82 Q N 4.701 124.403 119.800 -0.163 0.000 2.389 82 Q HA 0.502 4.840 4.340 -0.002 0.000 0.244 82 Q C -1.016 174.805 176.000 -0.297 0.000 1.056 82 Q CA 0.386 56.071 55.803 -0.197 0.000 0.908 82 Q CB 0.591 29.276 28.738 -0.088 0.000 1.273 82 Q HN 0.682 nan 8.270 nan 0.000 0.471 83 M N 2.266 121.581 119.600 -0.474 0.000 2.277 83 M HA 0.449 4.928 4.480 -0.002 0.000 0.350 83 M C -0.258 175.909 176.300 -0.221 0.000 1.180 83 M CA -0.323 54.610 55.300 -0.612 0.000 1.103 83 M CB 1.718 33.773 32.600 -0.907 0.000 1.577 83 M HN 0.761 nan 8.290 nan 0.000 0.459 84 S N 0.057 115.747 115.700 -0.016 0.000 2.579 84 S HA 0.590 5.059 4.470 -0.002 0.000 0.272 84 S C -0.172 174.479 174.600 0.084 0.000 1.141 84 S CA -0.709 57.501 58.200 0.016 0.000 0.843 84 S CB 1.688 64.893 63.200 0.009 0.000 1.122 84 S HN 0.776 nan 8.310 nan 0.000 0.468 85 S N 0.257 115.982 115.700 0.041 0.000 3.581 85 S HA -0.145 4.324 4.470 -0.002 0.000 0.354 85 S C 0.389 175.034 174.600 0.074 0.000 1.059 85 S CA 0.619 58.846 58.200 0.045 0.000 1.060 85 S CB -2.226 60.997 63.200 0.037 0.000 0.908 85 S HN 0.734 nan 8.310 nan 0.000 0.475 86 L N 1.013 122.283 121.223 0.078 0.000 2.503 86 L HA 0.150 4.489 4.340 -0.002 0.000 0.287 86 L C 0.942 177.856 176.870 0.074 0.000 1.252 86 L CA 0.673 55.576 54.840 0.104 0.000 0.835 86 L CB 0.201 42.288 42.059 0.047 0.000 1.099 86 L HN 0.405 nan 8.230 nan 0.000 0.516 87 K N -0.457 119.996 120.400 0.089 0.000 2.548 87 K HA 0.351 4.670 4.320 -0.002 0.000 0.282 87 K C 0.284 176.927 176.600 0.071 0.000 1.006 87 K CA -0.734 55.590 56.287 0.062 0.000 0.892 87 K CB 1.253 33.782 32.500 0.047 0.000 1.499 87 K HN 0.345 nan 8.250 nan 0.000 0.433 88 S N 0.946 116.678 115.700 0.053 0.000 2.380 88 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 88 S C 1.362 176.003 174.600 0.069 0.000 1.043 88 S CA 2.218 60.450 58.200 0.054 0.000 1.038 88 S CB -0.343 62.880 63.200 0.039 0.000 0.872 88 S HN 0.648 nan 8.310 nan 0.000 0.456 89 E N 1.481 121.720 120.200 0.065 0.000 2.130 89 E HA -0.144 4.205 4.350 -0.002 0.000 0.196 89 E C 1.575 178.241 176.600 0.110 0.000 0.998 89 E CA 1.279 57.720 56.400 0.069 0.000 0.806 89 E CB -0.365 29.364 29.700 0.049 0.000 0.738 89 E HN 0.456 nan 8.360 nan 0.000 0.459 90 D N 0.046 120.538 120.400 0.154 0.000 2.264 90 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 90 D C 0.601 177.084 176.300 0.306 0.000 0.966 90 D CA 0.948 55.114 54.000 0.277 0.000 0.864 90 D CB -0.542 40.459 40.800 0.336 0.000 0.933 90 D HN 0.220 nan 8.370 nan 0.000 0.499 91 T N -0.370 114.299 114.554 0.192 0.000 2.829 91 T HA 0.413 4.762 4.350 -0.002 0.000 0.293 91 T C -0.126 174.686 174.700 0.187 0.000 0.970 91 T CA -0.115 62.095 62.100 0.183 0.000 1.168 91 T CB 0.599 69.529 68.868 0.103 0.000 0.911 91 T HN 0.139 nan 8.240 nan 0.000 0.535 92 A N 4.270 127.245 122.820 0.259 0.000 2.483 92 A HA 0.623 4.942 4.320 -0.002 0.000 0.294 92 A C -0.845 176.839 177.584 0.166 0.000 1.077 92 A CA -0.990 51.121 52.037 0.123 0.000 0.633 92 A CB 0.844 19.815 19.000 -0.048 0.000 1.318 92 A HN 1.028 nan 8.150 nan 0.000 0.455 93 M N 1.073 120.680 119.600 0.011 0.000 2.108 93 M HA 0.650 5.129 4.480 -0.002 0.000 0.354 93 M C -1.941 174.274 176.300 -0.141 0.000 1.229 93 M CA 0.064 55.335 55.300 -0.048 0.000 1.081 93 M CB -0.201 32.298 32.600 -0.169 0.000 1.606 93 M HN 0.440 nan 8.290 nan 0.000 0.467 94 Y N 5.249 125.476 120.300 -0.122 0.000 2.328 94 Y HA 0.488 5.037 4.550 -0.001 0.000 0.337 94 Y C -1.241 174.733 175.900 0.124 0.000 1.008 94 Y CA -0.162 57.972 58.100 0.057 0.000 1.129 94 Y CB 0.738 39.228 38.460 0.051 0.000 1.185 94 Y HN 0.559 nan 8.280 nan 0.000 0.476 95 Y N 1.734 122.315 120.300 0.468 0.000 2.393 95 Y HA 0.505 5.054 4.550 -0.002 0.000 0.341 95 Y C 0.018 175.996 175.900 0.130 0.000 0.988 95 Y CA -1.550 56.752 58.100 0.337 0.000 1.078 95 Y CB 1.355 40.030 38.460 0.358 0.000 1.203 95 Y HN 0.705 nan 8.280 nan 0.000 0.453 96 c N 2.797 121.356 118.600 -0.068 0.000 2.341 96 c HA 0.958 5.527 4.570 -0.002 0.000 0.338 96 c C -0.014 173.793 174.090 -0.471 0.000 1.257 96 c CA -0.958 54.966 56.329 -0.675 0.000 1.883 96 c CB -0.431 41.365 42.510 -1.191 0.000 2.334 96 c HN 0.727 nan 8.230 nan 0.000 0.524 97 V N 1.193 120.727 119.914 -0.634 0.000 3.001 97 V HA 0.712 4.831 4.120 -0.002 0.000 0.314 97 V C -0.451 175.253 176.094 -0.649 0.000 1.099 97 V CA -0.870 60.983 62.300 -0.744 0.000 0.989 97 V CB 1.635 32.733 31.823 -1.209 0.000 1.040 97 V HN 1.155 nan 8.190 nan 0.000 0.434 98 R N 0.615 120.772 120.500 -0.571 0.000 2.445 98 R HA 0.508 4.847 4.340 -0.002 0.000 0.308 98 R C -1.232 174.809 176.300 -0.431 0.000 0.961 98 R CA -0.487 55.343 56.100 -0.449 0.000 0.862 98 R CB 1.268 31.294 30.300 -0.456 0.000 1.144 98 R HN 1.054 nan 8.270 nan 0.000 0.447 99 H N 1.142 120.150 119.070 -0.103 0.000 2.467 99 H HA 0.340 4.894 4.556 -0.002 0.000 0.331 99 H C -0.544 174.742 175.328 -0.070 0.000 1.120 99 H CA -0.407 55.599 56.048 -0.070 0.000 1.270 99 H CB 1.896 31.628 29.762 -0.051 0.000 1.466 99 H HN 0.527 nan 8.280 nan 0.000 0.504 100 E N 1.000 121.203 120.200 0.005 0.000 2.430 100 E HA 0.216 4.565 4.350 -0.002 0.000 0.279 100 E C -1.441 175.015 176.600 -0.241 0.000 1.003 100 E CA -0.961 55.257 56.400 -0.304 0.000 0.801 100 E CB 0.655 30.013 29.700 -0.570 0.000 1.313 100 E HN 0.536 nan 8.360 nan 0.000 0.459 101 Y N 2.415 122.645 120.300 -0.115 0.000 3.057 101 Y HA -0.308 4.241 4.550 -0.001 0.000 0.192 101 Y C 0.031 175.910 175.900 -0.035 0.000 1.448 101 Y CA 1.142 59.158 58.100 -0.140 0.000 1.065 101 Y CB -2.862 35.590 38.460 -0.013 0.000 1.369 101 Y HN 0.719 nan 8.280 nan 0.000 0.460 102 Y N -3.910 116.352 120.300 -0.064 0.000 2.851 102 Y HA -0.468 4.081 4.550 -0.001 0.000 0.469 102 Y C 1.236 176.889 175.900 -0.412 0.000 1.174 102 Y CA 1.453 59.435 58.100 -0.197 0.000 2.621 102 Y CB -1.922 36.532 38.460 -0.009 0.000 1.195 102 Y HN 0.289 nan 8.280 nan 0.000 0.623 103 Y N 0.686 121.111 120.300 0.208 0.000 2.706 103 Y HA 0.706 5.255 4.550 -0.002 0.000 0.255 103 Y C 0.855 176.931 175.900 0.295 0.000 1.163 103 Y CA -0.227 57.898 58.100 0.042 0.000 1.174 103 Y CB 0.328 38.761 38.460 -0.045 0.000 1.200 103 Y HN 0.520 nan 8.280 nan 0.000 0.544 104 A N 0.631 123.696 122.820 0.409 0.000 2.346 104 A HA 0.556 4.875 4.320 -0.002 0.000 0.255 104 A C -0.065 177.729 177.584 0.351 0.000 1.113 104 A CA -0.064 52.200 52.037 0.378 0.000 0.798 104 A CB 0.270 19.484 19.000 0.358 0.000 1.073 104 A HN 0.367 nan 8.150 nan 0.000 0.502 105 M N 1.035 120.753 119.600 0.196 0.000 2.007 105 M HA 0.198 4.677 4.480 -0.002 0.000 0.285 105 M C -0.481 175.825 176.300 0.010 0.000 0.893 105 M CA -0.415 54.840 55.300 -0.074 0.000 0.925 105 M CB 1.774 34.125 32.600 -0.415 0.000 1.568 105 M HN 0.795 nan 8.290 nan 0.000 0.414 106 D N 0.940 121.295 120.400 -0.076 0.000 2.289 106 D HA -0.071 4.567 4.640 -0.002 0.000 0.207 106 D C -0.420 175.564 176.300 -0.527 0.000 0.966 106 D CA 1.154 55.020 54.000 -0.222 0.000 0.868 106 D CB 0.081 40.742 40.800 -0.231 0.000 0.943 106 D HN 0.342 nan 8.370 nan 0.000 0.514 107 Y N -0.930 119.326 120.300 -0.073 0.000 2.373 107 Y HA 0.419 4.969 4.550 -0.001 0.000 0.336 107 Y C -0.996 174.827 175.900 -0.127 0.000 0.979 107 Y CA -1.299 56.766 58.100 -0.059 0.000 1.080 107 Y CB 1.259 39.601 38.460 -0.197 0.000 1.190 107 Y HN -0.218 nan 8.280 nan 0.000 0.446 108 W N 1.709 122.997 121.300 -0.020 0.000 2.666 108 W HA 0.691 5.349 4.660 -0.002 0.000 0.334 108 W C 0.569 177.092 176.519 0.007 0.000 1.051 108 W CA -0.978 56.314 57.345 -0.089 0.000 1.224 108 W CB 1.617 30.942 29.460 -0.225 0.000 1.405 108 W HN 0.708 nan 8.180 nan 0.000 0.513 109 G N 1.033 109.990 108.800 0.263 0.000 2.611 109 G HA2 0.097 4.056 3.960 -0.002 0.000 0.273 109 G HA3 0.097 4.056 3.960 -0.002 0.000 0.273 109 G C 0.316 175.440 174.900 0.375 0.000 1.305 109 G CA -0.196 45.057 45.100 0.255 0.000 1.010 109 G HN 0.513 nan 8.290 nan 0.000 0.509 110 Q N -0.648 119.320 119.800 0.281 0.000 2.230 110 Q HA 0.302 4.641 4.340 -0.002 0.000 0.202 110 Q C 1.308 177.501 176.000 0.322 0.000 0.963 110 Q CA 1.139 57.103 55.803 0.267 0.000 0.866 110 Q CB -0.078 28.754 28.738 0.157 0.000 0.931 110 Q HN 1.267 nan 8.270 nan 0.000 0.452 111 G N -0.593 108.370 108.800 0.271 0.000 2.785 111 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.686 111 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.686 111 G C -0.659 174.239 174.900 -0.003 0.000 1.155 111 G CA -0.275 44.790 45.100 -0.059 0.000 0.760 111 G HN 0.108 nan 8.290 nan 0.000 0.624 112 T N 1.130 115.693 114.554 0.016 0.000 2.879 112 T HA 0.704 5.053 4.350 -0.002 0.000 0.290 112 T C 0.500 175.226 174.700 0.044 0.000 0.993 112 T CA 0.448 62.577 62.100 0.048 0.000 0.975 112 T CB 0.947 69.868 68.868 0.087 0.000 0.981 112 T HN 1.047 nan 8.240 nan 0.000 0.439 113 T N 3.797 118.366 114.554 0.025 0.000 2.869 113 T HA 0.507 4.856 4.350 -0.002 0.000 0.295 113 T C -0.222 174.493 174.700 0.026 0.000 0.987 113 T CA -0.499 61.629 62.100 0.047 0.000 1.109 113 T CB 0.990 69.876 68.868 0.030 0.000 0.932 113 T HN 0.457 nan 8.240 nan 0.000 0.518 114 V N 3.617 123.570 119.914 0.064 0.000 2.444 114 V HA 0.428 4.547 4.120 -0.002 0.000 0.294 114 V C 0.051 176.173 176.094 0.047 0.000 1.022 114 V CA -0.716 61.571 62.300 -0.022 0.000 0.850 114 V CB 1.938 33.634 31.823 -0.212 0.000 0.992 114 V HN 1.014 nan 8.190 nan 0.000 0.426 115 T N 4.489 119.051 114.554 0.014 0.000 2.792 115 T HA 0.564 4.913 4.350 -0.002 0.000 0.280 115 T C -0.414 174.296 174.700 0.017 0.000 0.990 115 T CA -0.406 61.712 62.100 0.030 0.000 0.960 115 T CB 1.638 70.519 68.868 0.021 0.000 0.939 115 T HN 0.327 nan 8.240 nan 0.000 0.439 116 V N 3.416 123.350 119.914 0.033 0.000 2.304 116 V HA 0.558 4.677 4.120 -0.002 0.000 0.278 116 V C -0.008 176.101 176.094 0.024 0.000 1.018 116 V CA -0.515 61.800 62.300 0.025 0.000 0.814 116 V CB 0.840 32.686 31.823 0.040 0.000 1.021 116 V HN 0.939 nan 8.190 nan 0.000 0.440 117 S N 2.155 117.864 115.700 0.014 0.000 2.810 117 S HA 0.713 5.182 4.470 -0.002 0.000 0.315 117 S C -0.089 174.516 174.600 0.008 0.000 1.138 117 S CA -0.519 57.689 58.200 0.013 0.000 0.889 117 S CB 2.169 65.376 63.200 0.012 0.000 1.236 117 S HN 0.649 nan 8.310 nan 0.000 0.548 118 S N 0.000 115.705 115.700 0.008 0.000 2.498 118 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 118 S CA 0.000 58.203 58.200 0.005 0.000 1.107 118 S CB 0.000 63.204 63.200 0.006 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517