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 1vfa_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 0.000 175.904 176.000 -0.160 0.000 1.003 1 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 2 V N 3.286 122.993 119.914 -0.345 0.000 2.427 2 V HA 0.558 4.681 4.120 0.005 0.000 0.286 2 V C -0.042 175.896 176.094 -0.260 0.000 1.034 2 V CA -0.227 61.831 62.300 -0.403 0.000 0.893 2 V CB 1.681 32.852 31.823 -1.087 0.000 0.982 2 V HN 0.722 nan 8.190 nan 0.000 0.452 3 Q N 3.930 123.681 119.800 -0.081 0.000 2.347 3 Q HA 0.690 5.033 4.340 0.005 0.000 0.271 3 Q C -1.847 174.170 176.000 0.029 0.000 1.064 3 Q CA -0.803 54.986 55.803 -0.022 0.000 0.800 3 Q CB 2.789 31.514 28.738 -0.021 0.000 1.304 3 Q HN 0.527 nan 8.270 nan 0.000 0.438 4 L N 2.221 123.472 121.223 0.046 0.000 2.409 4 L HA 0.426 4.769 4.340 0.005 0.000 0.272 4 L C -0.861 176.033 176.870 0.040 0.000 0.980 4 L CA -0.243 54.618 54.840 0.035 0.000 0.826 4 L CB 2.068 44.146 42.059 0.032 0.000 1.268 4 L HN 0.466 nan 8.230 nan 0.000 0.407 5 Q N 2.358 122.171 119.800 0.021 0.000 2.323 5 Q HA 0.568 4.911 4.340 0.005 0.000 0.271 5 Q C -1.233 174.797 176.000 0.050 0.000 1.048 5 Q CA -0.930 54.899 55.803 0.044 0.000 0.792 5 Q CB 3.052 31.810 28.738 0.034 0.000 1.280 5 Q HN 0.446 nan 8.270 nan 0.000 0.441 6 E N 1.017 121.267 120.200 0.083 0.000 2.214 6 E HA 0.538 4.891 4.350 0.005 0.000 0.274 6 E C -0.961 175.700 176.600 0.101 0.000 0.977 6 E CA -0.462 56.013 56.400 0.125 0.000 0.827 6 E CB 1.670 31.483 29.700 0.187 0.000 1.130 6 E HN 0.553 nan 8.360 nan 0.000 0.394 7 S N -0.064 115.701 115.700 0.108 0.000 2.546 7 S HA 0.919 5.392 4.470 0.005 0.000 0.274 7 S C -0.210 174.426 174.600 0.059 0.000 1.121 7 S CA -0.758 57.485 58.200 0.071 0.000 0.887 7 S CB 1.964 65.200 63.200 0.059 0.000 1.094 7 S HN 0.630 nan 8.310 nan 0.000 0.474 8 G N 0.504 109.318 108.800 0.024 0.000 2.721 8 G HA2 0.715 4.678 3.960 0.005 0.000 0.296 8 G HA3 0.715 4.678 3.960 0.005 0.000 0.296 8 G C -2.430 172.456 174.900 -0.023 0.000 1.383 8 G CA -1.152 43.938 45.100 -0.017 0.000 0.788 8 G HN 0.567 nan 8.290 nan 0.000 0.500 9 P HA 0.183 nan 4.420 nan 0.000 0.245 9 P C 1.333 178.617 177.300 -0.027 0.000 1.206 9 P CA 1.371 64.449 63.100 -0.036 0.000 0.781 9 P CB 0.634 32.303 31.700 -0.051 0.000 0.994 10 G N 0.969 109.755 108.800 -0.024 0.000 2.652 10 G HA2 -0.285 3.678 3.960 0.005 0.000 0.278 10 G HA3 -0.285 3.678 3.960 0.005 0.000 0.278 10 G C -0.632 174.261 174.900 -0.010 0.000 1.263 10 G CA 0.051 45.146 45.100 -0.009 0.000 0.966 10 G HN 0.505 nan 8.290 nan 0.000 0.544 11 L N 1.728 122.946 121.223 -0.007 0.000 2.276 11 L HA 0.715 5.058 4.340 0.005 0.000 0.286 11 L C 0.540 177.402 176.870 -0.013 0.000 1.061 11 L CA -0.115 54.722 54.840 -0.005 0.000 0.807 11 L CB 1.399 43.458 42.059 0.000 0.000 1.177 11 L HN 1.490 nan 8.230 nan 0.000 0.429 12 V N 2.301 122.206 119.914 -0.015 0.000 3.078 12 V HA 0.975 5.098 4.120 0.005 0.000 0.311 12 V C -0.134 175.952 176.094 -0.012 0.000 1.138 12 V CA -0.613 61.673 62.300 -0.022 0.000 1.007 12 V CB 1.196 32.995 31.823 -0.040 0.000 1.045 12 V HN 1.018 nan 8.190 nan 0.000 0.432 13 A N 3.413 126.226 122.820 -0.012 0.000 2.340 13 A HA 0.850 5.173 4.320 0.005 0.000 0.268 13 A C -2.150 175.433 177.584 -0.001 0.000 1.100 13 A CA -1.654 50.380 52.037 -0.004 0.000 0.803 13 A CB -0.051 18.946 19.000 -0.004 0.000 1.043 13 A HN 0.868 nan 8.150 nan 0.000 0.488 14 P HA 0.057 nan 4.420 nan 0.000 0.269 14 P C 0.363 177.676 177.300 0.021 0.000 1.217 14 P CA 0.763 63.880 63.100 0.029 0.000 0.783 14 P CB 0.711 32.444 31.700 0.054 0.000 0.898 15 S N -2.950 112.769 115.700 0.031 0.000 2.829 15 S HA -0.163 4.310 4.470 0.005 0.000 0.267 15 S C 0.754 175.345 174.600 -0.014 0.000 1.293 15 S CA 1.131 59.342 58.200 0.019 0.000 1.375 15 S CB -1.310 61.905 63.200 0.024 0.000 1.700 15 S HN 0.625 nan 8.310 nan 0.000 0.668 16 Q N 0.961 120.745 119.800 -0.026 0.000 2.396 16 Q HA 0.616 4.959 4.340 0.005 0.000 0.221 16 Q C 0.290 176.251 176.000 -0.064 0.000 1.025 16 Q CA 0.202 55.980 55.803 -0.042 0.000 0.946 16 Q CB 0.796 29.509 28.738 -0.041 0.000 1.224 16 Q HN 0.406 nan 8.270 nan 0.000 0.539 17 S N 0.205 115.861 115.700 -0.072 0.000 2.568 17 S HA 0.781 5.254 4.470 0.005 0.000 0.302 17 S C -0.578 173.960 174.600 -0.103 0.000 1.082 17 S CA -0.758 57.386 58.200 -0.094 0.000 1.009 17 S CB 1.317 64.466 63.200 -0.086 0.000 1.069 17 S HN 0.485 nan 8.310 nan 0.000 0.500 18 L N 0.297 121.441 121.223 -0.131 0.000 2.376 18 L HA 0.955 5.298 4.340 0.005 0.000 0.258 18 L C -0.816 175.957 176.870 -0.161 0.000 1.013 18 L CA -0.341 54.412 54.840 -0.145 0.000 0.822 18 L CB 2.220 44.171 42.059 -0.179 0.000 1.388 18 L HN 0.586 nan 8.230 nan 0.000 0.413 19 S N 1.983 117.596 115.700 -0.145 0.000 2.538 19 S HA 0.734 5.207 4.470 0.005 0.000 0.288 19 S C -0.974 173.555 174.600 -0.118 0.000 1.108 19 S CA -0.606 57.515 58.200 -0.132 0.000 0.971 19 S CB 1.079 64.218 63.200 -0.102 0.000 1.041 19 S HN 0.594 nan 8.310 nan 0.000 0.483 20 I N 3.481 123.954 120.570 -0.161 0.000 2.433 20 I HA 0.342 4.515 4.170 0.005 0.000 0.292 20 I C -0.160 176.007 176.117 0.084 0.000 1.001 20 I CA -0.497 60.736 61.300 -0.113 0.000 1.119 20 I CB 2.329 40.141 38.000 -0.314 0.000 1.289 20 I HN 0.491 nan 8.210 nan 0.000 0.438 21 T N 4.460 119.138 114.554 0.205 0.000 2.795 21 T HA 0.192 4.545 4.350 0.005 0.000 0.282 21 T C -0.619 174.226 174.700 0.241 0.000 0.980 21 T CA -0.348 61.894 62.100 0.237 0.000 1.012 21 T CB 1.170 70.167 68.868 0.215 0.000 0.936 21 T HN 0.623 nan 8.240 nan 0.000 0.457 22 c N 4.724 123.433 118.600 0.183 0.000 2.251 22 c HA 0.580 5.153 4.570 0.005 0.000 0.323 22 c C 0.404 174.439 174.090 -0.092 0.000 1.241 22 c CA -0.371 55.975 56.329 0.030 0.000 1.601 22 c CB -1.310 41.103 42.510 -0.162 0.000 2.251 22 c HN 0.917 nan 8.230 nan 0.000 0.488 23 T N 6.088 120.604 114.554 -0.064 0.000 2.767 23 T HA 0.500 4.853 4.350 0.005 0.000 0.288 23 T C 0.107 174.743 174.700 -0.107 0.000 0.963 23 T CA -0.288 61.755 62.100 -0.095 0.000 1.019 23 T CB 1.002 69.840 68.868 -0.050 0.000 0.923 23 T HN 0.930 nan 8.240 nan 0.000 0.468 24 V N 1.025 120.832 119.914 -0.178 0.000 2.881 24 V HA 0.964 5.087 4.120 0.005 0.000 0.316 24 V C -0.373 175.551 176.094 -0.283 0.000 1.070 24 V CA -0.668 61.495 62.300 -0.228 0.000 0.976 24 V CB 2.113 33.675 31.823 -0.435 0.000 1.038 24 V HN 0.808 nan 8.190 nan 0.000 0.446 25 S N 1.024 116.579 115.700 -0.241 0.000 2.546 25 S HA 0.836 5.309 4.470 0.005 0.000 0.274 25 S C 0.579 175.090 174.600 -0.148 0.000 1.121 25 S CA 0.119 58.200 58.200 -0.198 0.000 0.887 25 S CB 1.387 64.525 63.200 -0.103 0.000 1.094 25 S HN 2.338 nan 8.310 nan 0.000 0.474 26 G N 0.982 109.703 108.800 -0.132 0.000 2.175 26 G HA2 -0.173 3.790 3.960 0.005 0.000 0.244 26 G HA3 -0.173 3.790 3.960 0.005 0.000 0.244 26 G C -0.229 174.701 174.900 0.050 0.000 0.982 26 G CA 0.543 45.620 45.100 -0.038 0.000 0.641 26 G HN 1.407 nan 8.290 nan 0.000 0.527 27 F N -0.737 119.133 119.950 -0.134 0.000 2.693 27 F HA 0.834 5.363 4.527 0.005 0.000 0.309 27 F C -0.390 175.398 175.800 -0.021 0.000 1.129 27 F CA -1.090 56.854 58.000 -0.095 0.000 0.948 27 F CB 1.098 39.906 39.000 -0.321 0.000 1.315 27 F HN 0.316 nan 8.300 nan 0.000 0.447 28 S N 1.581 117.375 115.700 0.155 0.000 2.537 28 S HA 0.432 4.905 4.470 0.005 0.000 0.275 28 S C 0.664 175.358 174.600 0.157 0.000 1.272 28 S CA -0.727 57.504 58.200 0.052 0.000 1.050 28 S CB 0.705 63.970 63.200 0.108 0.000 0.961 28 S HN 0.808 nan 8.310 nan 0.000 0.496 29 L N 3.859 125.072 121.223 -0.017 0.000 2.551 29 L HA -0.010 4.333 4.340 0.005 0.000 0.228 29 L C 2.389 179.332 176.870 0.122 0.000 1.153 29 L CA 1.157 56.039 54.840 0.069 0.000 0.851 29 L CB -0.624 41.415 42.059 -0.034 0.000 0.959 29 L HN 0.868 nan 8.230 nan 0.000 0.451 30 T N -5.123 109.490 114.554 0.099 0.000 3.081 30 T HA 0.024 4.377 4.350 0.005 0.000 0.255 30 T C 1.598 176.337 174.700 0.066 0.000 1.113 30 T CA 0.689 62.836 62.100 0.077 0.000 1.082 30 T CB 0.142 69.038 68.868 0.046 0.000 0.939 30 T HN 0.317 nan 8.240 nan 0.000 0.506 31 G N -0.718 108.135 108.800 0.088 0.000 3.020 31 G HA2 0.438 4.401 3.960 0.005 0.000 0.217 31 G HA3 0.438 4.401 3.960 0.005 0.000 0.217 31 G C -0.370 174.295 174.900 -0.393 0.000 1.144 31 G CA -0.341 44.674 45.100 -0.143 0.000 0.760 31 G HN 0.515 nan 8.290 nan 0.000 0.548 32 Y N -1.372 118.977 120.300 0.082 0.000 2.615 32 Y HA 0.607 5.160 4.550 0.005 0.000 0.341 32 Y C 0.537 176.421 175.900 -0.025 0.000 1.089 32 Y CA -1.095 57.006 58.100 0.001 0.000 1.049 32 Y CB 1.399 39.829 38.460 -0.051 0.000 1.296 32 Y HN 0.071 nan 8.280 nan 0.000 0.470 33 G N 0.332 109.138 108.800 0.010 0.000 2.437 33 G HA2 0.581 4.543 3.960 0.005 0.000 0.319 33 G HA3 0.581 4.543 3.960 0.005 0.000 0.319 33 G C -1.647 173.153 174.900 -0.167 0.000 1.158 33 G CA -0.663 44.336 45.100 -0.169 0.000 0.899 33 G HN 0.399 nan 8.290 nan 0.000 0.502 34 V N 1.824 121.620 119.914 -0.197 0.000 2.487 34 V HA 0.366 4.489 4.120 0.005 0.000 0.298 34 V C -0.291 175.605 176.094 -0.330 0.000 1.028 34 V CA -1.002 61.139 62.300 -0.266 0.000 0.860 34 V CB 1.584 33.270 31.823 -0.228 0.000 0.991 34 V HN 0.742 nan 8.190 nan 0.000 0.427 35 N N 2.741 121.203 118.700 -0.395 0.000 2.417 35 N HA 0.485 5.228 4.740 0.005 0.000 0.300 35 N C -1.495 173.748 175.510 -0.445 0.000 1.102 35 N CA -0.536 52.333 53.050 -0.302 0.000 0.886 35 N CB 2.280 40.685 38.487 -0.136 0.000 1.203 35 N HN 0.549 nan 8.380 nan 0.000 0.496 36 W N 1.049 122.212 121.300 -0.228 0.000 2.529 36 W HA 0.529 5.192 4.660 0.005 0.000 0.321 36 W C -0.531 175.914 176.519 -0.124 0.000 1.047 36 W CA -0.512 56.760 57.345 -0.121 0.000 1.216 36 W CB 1.390 30.800 29.460 -0.083 0.000 1.357 36 W HN -0.013 nan 8.180 nan 0.000 0.489 37 V N 4.119 124.216 119.914 0.304 0.000 2.841 37 V HA 0.612 4.735 4.120 0.005 0.000 0.310 37 V C -0.353 175.922 176.094 0.303 0.000 1.090 37 V CA -1.297 61.177 62.300 0.289 0.000 0.930 37 V CB 1.989 34.041 31.823 0.382 0.000 1.014 37 V HN 0.610 nan 8.190 nan 0.000 0.425 38 R N 2.799 123.370 120.500 0.118 0.000 2.888 38 R HA 0.833 5.176 4.340 0.005 0.000 0.266 38 R C -1.119 175.184 176.300 0.004 0.000 1.020 38 R CA -0.962 55.056 56.100 -0.136 0.000 0.963 38 R CB 2.342 32.217 30.300 -0.709 0.000 1.197 38 R HN 0.628 nan 8.270 nan 0.000 0.481 39 Q N 1.802 121.587 119.800 -0.025 0.000 2.337 39 Q HA 0.388 4.731 4.340 0.005 0.000 0.260 39 Q C -2.584 173.410 176.000 -0.010 0.000 0.982 39 Q CA -2.184 53.650 55.803 0.051 0.000 0.734 39 Q CB 2.361 31.207 28.738 0.180 0.000 1.272 39 Q HN 0.448 nan 8.270 nan 0.000 0.461 40 P HA 0.060 nan 4.420 nan 0.000 0.267 40 P C -2.557 174.754 177.300 0.018 0.000 1.200 40 P CA -0.791 62.310 63.100 0.002 0.000 0.772 40 P CB -0.046 31.662 31.700 0.014 0.000 0.855 41 P HA -0.017 nan 4.420 nan 0.000 0.258 41 P C 0.990 178.304 177.300 0.023 0.000 1.172 41 P CA 1.525 64.640 63.100 0.024 0.000 0.762 41 P CB -0.259 31.456 31.700 0.024 0.000 0.764 42 G N 1.591 110.405 108.800 0.023 0.000 2.166 42 G HA2 -0.247 3.716 3.960 0.005 0.000 0.260 42 G HA3 -0.247 3.716 3.960 0.005 0.000 0.260 42 G C 0.303 175.214 174.900 0.019 0.000 0.986 42 G CA 0.231 45.342 45.100 0.019 0.000 0.683 42 G HN 0.481 nan 8.290 nan 0.000 0.527 43 K N -0.331 120.083 120.400 0.023 0.000 2.312 43 K HA 0.742 5.065 4.320 0.005 0.000 0.236 43 K C 0.989 177.606 176.600 0.029 0.000 1.079 43 K CA -0.062 56.239 56.287 0.025 0.000 0.900 43 K CB 0.546 33.063 32.500 0.027 0.000 1.297 43 K HN 0.308 nan 8.250 nan 0.000 0.498 44 G N 0.050 108.869 108.800 0.032 0.000 2.543 44 G HA2 0.479 4.442 3.960 0.005 0.000 0.290 44 G HA3 0.479 4.442 3.960 0.005 0.000 0.290 44 G C -0.401 174.533 174.900 0.058 0.000 1.310 44 G CA -0.727 44.394 45.100 0.036 0.000 1.025 44 G HN 0.275 nan 8.290 nan 0.000 0.502 45 L N -0.087 121.178 121.223 0.070 0.000 2.349 45 L HA 0.382 4.725 4.340 0.005 0.000 0.275 45 L C 0.367 177.320 176.870 0.139 0.000 1.115 45 L CA -0.174 54.737 54.840 0.118 0.000 0.820 45 L CB 1.228 43.364 42.059 0.128 0.000 1.135 45 L HN 0.555 nan 8.230 nan 0.000 0.445 46 E N 2.429 122.723 120.200 0.158 0.000 2.191 46 E HA 0.135 4.488 4.350 0.005 0.000 0.263 46 E C -1.476 175.275 176.600 0.252 0.000 0.881 46 E CA -0.816 55.688 56.400 0.173 0.000 0.757 46 E CB 1.150 30.916 29.700 0.109 0.000 1.147 46 E HN 0.479 nan 8.360 nan 0.000 0.414 47 W N 6.475 127.836 121.300 0.101 0.000 2.253 47 W HA 0.170 4.832 4.660 0.004 0.000 0.322 47 W C -0.318 176.279 176.519 0.130 0.000 1.342 47 W CA -0.058 57.353 57.345 0.110 0.000 1.218 47 W CB 0.577 30.087 29.460 0.083 0.000 1.205 47 W HN 0.684 nan 8.180 nan 0.000 0.551 48 L N 5.194 126.203 121.223 -0.357 0.000 2.362 48 L HA 0.502 4.845 4.340 0.005 0.000 0.204 48 L C 1.314 177.778 176.870 -0.678 0.000 1.060 48 L CA 0.665 55.325 54.840 -0.301 0.000 0.827 48 L CB -0.554 41.472 42.059 -0.054 0.000 1.027 48 L HN 0.662 nan 8.230 nan 0.000 0.474 49 G N -0.029 107.996 108.800 -1.291 0.000 2.317 49 G HA2 0.429 4.392 3.960 0.005 0.000 0.293 49 G HA3 0.429 4.392 3.960 0.005 0.000 0.293 49 G C -1.634 172.849 174.900 -0.694 0.000 1.287 49 G CA -0.267 44.090 45.100 -1.238 0.000 0.850 49 G HN -0.024 nan 8.290 nan 0.000 0.515 50 M N -1.203 118.188 119.600 -0.348 0.000 2.603 50 M HA 0.834 5.317 4.480 0.005 0.000 0.275 50 M C -2.039 174.171 176.300 -0.150 0.000 1.226 50 M CA -1.013 54.188 55.300 -0.164 0.000 0.870 50 M CB 2.458 34.996 32.600 -0.103 0.000 1.716 50 M HN 0.830 nan 8.290 nan 0.000 0.482 51 I N 1.918 122.416 120.570 -0.119 0.000 2.418 51 I HA 0.593 4.766 4.170 0.005 0.000 0.287 51 I C -1.428 174.647 176.117 -0.070 0.000 1.008 51 I CA -0.204 61.089 61.300 -0.012 0.000 1.104 51 I CB 1.259 39.296 38.000 0.061 0.000 1.264 51 I HN 0.841 nan 8.210 nan 0.000 0.438 52 W N 4.837 126.147 121.300 0.016 0.000 2.049 52 W HA 0.378 5.041 4.660 0.004 0.000 0.356 52 W C 1.695 178.228 176.519 0.023 0.000 1.323 52 W CA 0.411 57.765 57.345 0.016 0.000 1.336 52 W CB 0.483 29.947 29.460 0.006 0.000 1.176 52 W HN 0.650 nan 8.180 nan 0.000 0.623 53 G N 0.402 109.360 108.800 0.262 0.000 2.450 53 G HA2 -0.302 3.661 3.960 0.005 0.000 0.220 53 G HA3 -0.302 3.661 3.960 0.005 0.000 0.220 53 G C 0.937 175.922 174.900 0.141 0.000 1.130 53 G CA 1.345 46.541 45.100 0.160 0.000 0.760 53 G HN 0.611 nan 8.290 nan 0.000 0.557 54 D N -0.893 119.605 120.400 0.163 0.000 2.340 54 D HA 0.241 4.884 4.640 0.005 0.000 0.220 54 D C 1.678 178.043 176.300 0.108 0.000 1.039 54 D CA 0.689 54.751 54.000 0.103 0.000 0.866 54 D CB -0.397 40.439 40.800 0.059 0.000 0.913 54 D HN 0.495 nan 8.370 nan 0.000 0.523 55 G N -0.225 108.665 108.800 0.149 0.000 2.194 55 G HA2 -0.271 3.692 3.960 0.005 0.000 0.236 55 G HA3 -0.271 3.692 3.960 0.005 0.000 0.236 55 G C 0.140 175.130 174.900 0.150 0.000 0.987 55 G CA -0.224 44.955 45.100 0.131 0.000 0.635 55 G HN 0.379 nan 8.290 nan 0.000 0.520 56 N N 1.698 120.503 118.700 0.176 0.000 2.479 56 N HA 0.483 5.226 4.740 0.005 0.000 0.257 56 N C 0.588 176.265 175.510 0.277 0.000 1.232 56 N CA 1.249 54.398 53.050 0.166 0.000 0.920 56 N CB 1.080 39.593 38.487 0.043 0.000 1.105 56 N HN 0.673 nan 8.380 nan 0.000 0.444 57 T N -1.906 112.753 114.554 0.175 0.000 2.924 57 T HA 0.576 4.929 4.350 0.005 0.000 0.291 57 T C -0.919 173.766 174.700 -0.024 0.000 1.045 57 T CA -0.965 61.158 62.100 0.037 0.000 1.015 57 T CB 2.294 71.095 68.868 -0.112 0.000 1.103 57 T HN 0.226 nan 8.240 nan 0.000 0.496 58 D N 0.088 120.363 120.400 -0.207 0.000 2.756 58 D HA 0.434 5.076 4.640 0.005 0.000 0.226 58 D C -1.456 174.623 176.300 -0.368 0.000 1.186 58 D CA -0.229 53.744 54.000 -0.044 0.000 0.845 58 D CB 2.441 43.448 40.800 0.346 0.000 1.610 58 D HN 0.565 nan 8.370 nan 0.000 0.465 59 Y N -0.008 120.411 120.300 0.199 0.000 2.576 59 Y HA 0.206 4.759 4.550 0.005 0.000 0.346 59 Y C 0.674 176.706 175.900 0.219 0.000 1.018 59 Y CA -1.107 57.022 58.100 0.049 0.000 1.050 59 Y CB 1.125 39.604 38.460 0.032 0.000 1.280 59 Y HN 0.193 nan 8.280 nan 0.000 0.474 60 N N 0.845 119.712 118.700 0.279 0.000 2.447 60 N HA -0.050 4.693 4.740 0.005 0.000 0.263 60 N C 0.532 176.199 175.510 0.262 0.000 1.226 60 N CA 0.720 53.979 53.050 0.348 0.000 0.906 60 N CB 1.127 39.748 38.487 0.224 0.000 1.060 60 N HN 0.788 nan 8.380 nan 0.000 0.468 61 S N 3.887 119.734 115.700 0.245 0.000 2.365 61 S HA -0.208 4.265 4.470 0.005 0.000 0.225 61 S C 1.924 176.597 174.600 0.121 0.000 1.039 61 S CA 1.536 59.838 58.200 0.171 0.000 1.033 61 S CB -0.452 62.835 63.200 0.146 0.000 0.887 61 S HN 0.789 nan 8.310 nan 0.000 0.447 62 A N 1.039 123.930 122.820 0.118 0.000 1.972 62 A HA 0.072 4.395 4.320 0.005 0.000 0.219 62 A C 2.007 179.632 177.584 0.069 0.000 1.169 62 A CA 1.169 53.259 52.037 0.088 0.000 0.635 62 A CB -0.520 18.535 19.000 0.092 0.000 0.810 62 A HN 0.499 nan 8.150 nan 0.000 0.446 63 L N -1.698 119.567 121.223 0.070 0.000 2.664 63 L HA 0.128 4.471 4.340 0.005 0.000 0.233 63 L C 2.045 178.898 176.870 -0.028 0.000 1.113 63 L CA 0.356 55.214 54.840 0.029 0.000 0.896 63 L CB -0.175 41.908 42.059 0.039 0.000 1.163 63 L HN 0.350 nan 8.230 nan 0.000 0.497 64 K N 1.327 121.718 120.400 -0.016 0.000 2.163 64 K HA -0.288 4.035 4.320 0.005 0.000 0.210 64 K C 2.196 178.661 176.600 -0.226 0.000 1.048 64 K CA 2.246 58.453 56.287 -0.134 0.000 0.928 64 K CB -0.016 32.480 32.500 -0.008 0.000 0.716 64 K HN 0.441 nan 8.250 nan 0.000 0.459 65 S N -0.028 115.603 115.700 -0.116 0.000 2.406 65 S HA -0.081 4.392 4.470 0.005 0.000 0.228 65 S C 1.644 176.170 174.600 -0.123 0.000 1.020 65 S CA 0.697 58.833 58.200 -0.107 0.000 0.965 65 S CB -0.146 63.025 63.200 -0.047 0.000 0.798 65 S HN 0.385 nan 8.310 nan 0.000 0.488 66 R N -0.230 120.199 120.500 -0.120 0.000 2.300 66 R HA 0.408 4.751 4.340 0.005 0.000 0.199 66 R C -0.781 175.424 176.300 -0.159 0.000 0.920 66 R CA -0.100 55.926 56.100 -0.123 0.000 1.046 66 R CB -0.018 30.216 30.300 -0.110 0.000 0.984 66 R HN 0.259 nan 8.270 nan 0.000 0.493 67 L N -0.304 120.789 121.223 -0.218 0.000 2.334 67 L HA 0.443 4.786 4.340 0.005 0.000 0.273 67 L C -0.409 176.275 176.870 -0.310 0.000 1.013 67 L CA -0.303 54.398 54.840 -0.232 0.000 0.816 67 L CB 2.127 44.074 42.059 -0.186 0.000 1.278 67 L HN -0.200 nan 8.230 nan 0.000 0.431 68 S N 2.752 118.367 115.700 -0.141 0.000 2.614 68 S HA 0.755 5.227 4.470 0.005 0.000 0.275 68 S C -1.180 173.490 174.600 0.116 0.000 1.161 68 S CA -0.461 57.728 58.200 -0.018 0.000 0.969 68 S CB 0.668 63.838 63.200 -0.050 0.000 1.059 68 S HN 0.399 nan 8.310 nan 0.000 0.482 69 I N 3.939 124.685 120.570 0.293 0.000 2.474 69 I HA 0.602 4.775 4.170 0.005 0.000 0.294 69 I C 0.045 176.296 176.117 0.224 0.000 1.005 69 I CA -0.276 61.153 61.300 0.216 0.000 1.113 69 I CB 2.205 40.334 38.000 0.216 0.000 1.289 69 I HN 0.760 nan 8.210 nan 0.000 0.436 70 S N 5.195 121.047 115.700 0.253 0.000 2.705 70 S HA 0.818 5.291 4.470 0.005 0.000 0.280 70 S C -1.143 173.634 174.600 0.296 0.000 1.174 70 S CA -0.918 57.434 58.200 0.253 0.000 0.823 70 S CB 2.570 65.911 63.200 0.234 0.000 1.162 70 S HN 0.693 nan 8.310 nan 0.000 0.487 71 K N -0.438 120.110 120.400 0.248 0.000 2.555 71 K HA 0.630 4.953 4.320 0.005 0.000 0.279 71 K C -2.279 174.440 176.600 0.198 0.000 0.986 71 K CA -0.760 55.613 56.287 0.144 0.000 0.880 71 K CB 1.788 34.315 32.500 0.046 0.000 1.474 71 K HN 0.493 nan 8.250 nan 0.000 0.433 72 D N 0.946 121.430 120.400 0.141 0.000 2.454 72 D HA 0.235 4.878 4.640 0.005 0.000 0.247 72 D C -0.276 176.050 176.300 0.043 0.000 1.129 72 D CA -0.427 53.661 54.000 0.147 0.000 0.877 72 D CB 1.063 42.015 40.800 0.254 0.000 1.082 72 D HN 0.577 nan 8.370 nan 0.000 0.537 73 N N 1.353 120.073 118.700 0.033 0.000 2.166 73 N HA -0.173 4.570 4.740 0.005 0.000 0.186 73 N C 1.589 177.091 175.510 -0.014 0.000 1.019 73 N CA 0.693 53.743 53.050 0.000 0.000 0.856 73 N CB 0.067 38.563 38.487 0.014 0.000 0.993 73 N HN 0.372 nan 8.380 nan 0.000 0.426 74 S N 0.739 116.443 115.700 0.006 0.000 2.383 74 S HA -0.015 4.458 4.470 0.005 0.000 0.227 74 S C 1.489 176.083 174.600 -0.010 0.000 1.026 74 S CA 1.008 59.208 58.200 -0.001 0.000 0.981 74 S CB 0.099 63.308 63.200 0.014 0.000 0.818 74 S HN 0.252 nan 8.310 nan 0.000 0.472 75 K N 0.675 121.077 120.400 0.003 0.000 2.404 75 K HA 0.263 4.586 4.320 0.005 0.000 0.194 75 K C 0.225 176.792 176.600 -0.054 0.000 1.023 75 K CA 0.400 56.685 56.287 -0.004 0.000 1.094 75 K CB 0.271 32.800 32.500 0.049 0.000 0.841 75 K HN 0.247 nan 8.250 nan 0.000 0.523 76 S N 1.651 117.297 115.700 -0.091 0.000 3.682 76 S HA -0.170 4.303 4.470 0.005 0.000 0.354 76 S C -0.626 173.858 174.600 -0.193 0.000 1.034 76 S CA 0.766 58.866 58.200 -0.167 0.000 1.084 76 S CB -1.125 61.953 63.200 -0.204 0.000 0.903 76 S HN 0.449 nan 8.310 nan 0.000 0.470 77 Q N -0.451 119.222 119.800 -0.211 0.000 2.375 77 Q HA 0.725 5.068 4.340 0.005 0.000 0.271 77 Q C -0.693 174.959 176.000 -0.579 0.000 1.074 77 Q CA -0.873 54.700 55.803 -0.383 0.000 0.808 77 Q CB 2.417 30.900 28.738 -0.424 0.000 1.327 77 Q HN 0.203 nan 8.270 nan 0.000 0.441 78 V N 2.326 121.898 119.914 -0.571 0.000 2.604 78 V HA 0.568 4.691 4.120 0.005 0.000 0.305 78 V C -1.108 174.749 176.094 -0.395 0.000 1.043 78 V CA -0.645 61.441 62.300 -0.356 0.000 0.888 78 V CB 1.117 32.896 31.823 -0.074 0.000 0.995 78 V HN 0.563 nan 8.190 nan 0.000 0.429 79 F N 4.158 124.263 119.950 0.258 0.000 2.522 79 F HA 0.751 5.280 4.527 0.005 0.000 0.324 79 F C -0.322 175.444 175.800 -0.056 0.000 1.077 79 F CA -0.949 57.124 58.000 0.122 0.000 0.944 79 F CB 1.815 40.829 39.000 0.025 0.000 1.175 79 F HN 0.305 nan 8.300 nan 0.000 0.468 80 L N 3.153 124.214 121.223 -0.270 0.000 2.349 80 L HA 0.606 4.949 4.340 0.005 0.000 0.278 80 L C -1.275 175.386 176.870 -0.348 0.000 0.996 80 L CA -0.491 53.965 54.840 -0.640 0.000 0.825 80 L CB 1.281 42.441 42.059 -1.497 0.000 1.243 80 L HN 0.561 nan 8.230 nan 0.000 0.412 81 K N 6.002 126.269 120.400 -0.222 0.000 2.324 81 K HA 0.746 5.069 4.320 0.005 0.000 0.253 81 K C -1.252 175.237 176.600 -0.185 0.000 0.932 81 K CA -0.523 55.656 56.287 -0.180 0.000 0.799 81 K CB 2.280 34.711 32.500 -0.116 0.000 1.154 81 K HN 0.587 nan 8.250 nan 0.000 0.425 82 M N 2.777 122.263 119.600 -0.190 0.000 2.393 82 M HA 0.324 4.807 4.480 0.005 0.000 0.299 82 M C -0.814 175.395 176.300 -0.153 0.000 1.103 82 M CA -0.827 54.368 55.300 -0.176 0.000 0.910 82 M CB 2.035 34.517 32.600 -0.196 0.000 1.659 82 M HN 0.663 nan 8.290 nan 0.000 0.445 83 N N 0.120 118.737 118.700 -0.139 0.000 2.432 83 N HA 0.492 5.235 4.740 0.005 0.000 0.292 83 N C -0.660 174.770 175.510 -0.133 0.000 1.193 83 N CA -0.619 52.361 53.050 -0.117 0.000 0.878 83 N CB 1.674 40.106 38.487 -0.092 0.000 1.252 83 N HN 0.790 nan 8.380 nan 0.000 0.520 84 S N -0.908 114.731 115.700 -0.102 0.000 3.436 84 S HA -0.188 4.284 4.470 0.005 0.000 0.393 84 S C 0.078 174.535 174.600 -0.238 0.000 0.914 84 S CA -0.038 58.109 58.200 -0.089 0.000 1.317 84 S CB -2.276 60.912 63.200 -0.020 0.000 0.920 84 S HN 0.548 nan 8.310 nan 0.000 0.564 85 L N 2.863 123.983 121.223 -0.172 0.000 2.485 85 L HA 0.306 4.649 4.340 0.005 0.000 0.275 85 L C 1.165 177.978 176.870 -0.095 0.000 1.207 85 L CA 0.254 54.979 54.840 -0.192 0.000 0.855 85 L CB 0.180 42.180 42.059 -0.097 0.000 1.114 85 L HN 0.570 nan 8.230 nan 0.000 0.485 86 H N -0.073 119.000 119.070 0.005 0.000 2.797 86 H HA 0.222 4.781 4.556 0.004 0.000 0.362 86 H C 0.890 176.228 175.328 0.018 0.000 1.183 86 H CA -0.608 55.446 56.048 0.009 0.000 1.197 86 H CB 1.371 31.141 29.762 0.013 0.000 1.835 86 H HN 0.635 nan 8.280 nan 0.000 0.567 87 T N -2.086 112.562 114.554 0.157 0.000 2.881 87 T HA -0.180 4.173 4.350 0.005 0.000 0.270 87 T C 0.950 175.705 174.700 0.093 0.000 1.068 87 T CA 1.325 63.480 62.100 0.092 0.000 1.131 87 T CB -0.221 68.684 68.868 0.061 0.000 0.871 87 T HN 0.609 nan 8.240 nan 0.000 0.479 88 D N 1.146 121.616 120.400 0.117 0.000 2.352 88 D HA -0.034 4.609 4.640 0.005 0.000 0.232 88 D C 0.853 177.213 176.300 0.100 0.000 1.055 88 D CA 0.092 54.151 54.000 0.097 0.000 0.891 88 D CB -0.494 40.362 40.800 0.094 0.000 0.897 88 D HN 0.296 nan 8.370 nan 0.000 0.529 89 D N 0.210 120.674 120.400 0.106 0.000 2.340 89 D HA -0.020 4.623 4.640 0.005 0.000 0.220 89 D C 0.015 176.416 176.300 0.170 0.000 1.039 89 D CA 0.307 54.382 54.000 0.125 0.000 0.866 89 D CB -0.025 40.821 40.800 0.076 0.000 0.913 89 D HN 0.108 nan 8.370 nan 0.000 0.523 90 T N 1.494 116.118 114.554 0.117 0.000 2.829 90 T HA 0.401 4.754 4.350 0.005 0.000 0.293 90 T C 0.241 175.000 174.700 0.098 0.000 0.970 90 T CA 0.093 62.262 62.100 0.114 0.000 1.168 90 T CB 0.796 69.707 68.868 0.071 0.000 0.911 90 T HN 0.155 nan 8.240 nan 0.000 0.535 91 A N 3.600 126.498 122.820 0.130 0.000 2.522 91 A HA 0.676 4.999 4.320 0.005 0.000 0.291 91 A C -0.858 176.741 177.584 0.025 0.000 1.039 91 A CA -1.049 50.981 52.037 -0.012 0.000 0.643 91 A CB 1.037 19.876 19.000 -0.269 0.000 1.310 91 A HN 0.701 nan 8.150 nan 0.000 0.436 92 R N 0.219 120.671 120.500 -0.081 0.000 2.297 92 R HA 0.600 4.943 4.340 0.005 0.000 0.308 92 R C -1.762 174.377 176.300 -0.269 0.000 1.029 92 R CA -0.021 56.005 56.100 -0.124 0.000 0.929 92 R CB 0.346 30.523 30.300 -0.205 0.000 1.046 92 R HN 0.601 nan 8.270 nan 0.000 0.461 93 Y N 3.832 124.024 120.300 -0.179 0.000 2.352 93 Y HA 0.346 4.899 4.550 0.004 0.000 0.339 93 Y C -0.877 175.018 175.900 -0.009 0.000 0.992 93 Y CA -0.376 57.732 58.100 0.013 0.000 1.100 93 Y CB 1.372 39.897 38.460 0.107 0.000 1.192 93 Y HN 0.477 nan 8.280 nan 0.000 0.458 94 Y N 1.609 122.154 120.300 0.410 0.000 2.446 94 Y HA 0.584 5.136 4.550 0.005 0.000 0.345 94 Y C 0.037 175.956 175.900 0.033 0.000 0.984 94 Y CA -1.380 56.891 58.100 0.285 0.000 1.058 94 Y CB 1.403 40.100 38.460 0.395 0.000 1.220 94 Y HN 0.698 nan 8.280 nan 0.000 0.455 95 c N 0.567 119.069 118.600 -0.164 0.000 2.397 95 c HA 1.029 5.602 4.570 0.005 0.000 0.343 95 c C -0.130 173.700 174.090 -0.432 0.000 1.188 95 c CA -0.861 55.045 56.329 -0.705 0.000 1.992 95 c CB 0.517 42.347 42.510 -1.134 0.000 2.358 95 c HN 1.045 nan 8.230 nan 0.000 0.518 96 A N 2.034 124.494 122.820 -0.601 0.000 2.517 96 A HA 0.758 5.081 4.320 0.005 0.000 0.297 96 A C -0.626 176.634 177.584 -0.540 0.000 1.050 96 A CA -0.568 51.041 52.037 -0.713 0.000 0.694 96 A CB 0.997 19.093 19.000 -1.506 0.000 1.277 96 A HN 1.048 nan 8.150 nan 0.000 0.400 97 R N 1.195 121.437 120.500 -0.429 0.000 2.490 97 R HA 0.372 4.715 4.340 0.005 0.000 0.280 97 R C -0.310 175.791 176.300 -0.333 0.000 1.077 97 R CA 0.044 55.910 56.100 -0.391 0.000 1.065 97 R CB 0.643 30.602 30.300 -0.568 0.000 1.003 97 R HN 0.824 nan 8.270 nan 0.000 0.470 98 E N 3.906 123.956 120.200 -0.251 0.000 2.187 98 E HA 0.321 4.674 4.350 0.005 0.000 0.268 98 E C -1.402 175.153 176.600 -0.075 0.000 0.896 98 E CA -0.963 55.319 56.400 -0.197 0.000 0.766 98 E CB 1.047 30.589 29.700 -0.264 0.000 1.142 98 E HN 0.682 nan 8.360 nan 0.000 0.408 99 R N 2.843 123.312 120.500 -0.051 0.000 2.566 99 R HA 0.310 4.653 4.340 0.005 0.000 0.271 99 R C -1.263 174.988 176.300 -0.080 0.000 1.071 99 R CA -0.823 55.270 56.100 -0.013 0.000 0.915 99 R CB 0.897 31.286 30.300 0.148 0.000 1.228 99 R HN 0.371 nan 8.270 nan 0.000 0.449 100 D N 3.220 123.517 120.400 -0.170 0.000 2.810 100 D HA -0.232 4.411 4.640 0.005 0.000 0.224 100 D C -0.702 175.549 176.300 -0.083 0.000 1.222 100 D CA 1.610 55.483 54.000 -0.212 0.000 0.698 100 D CB -0.703 40.077 40.800 -0.033 0.000 0.961 100 D HN 0.767 nan 8.370 nan 0.000 0.403 101 Y N -2.608 117.691 120.300 -0.002 0.000 3.477 101 Y HA -0.368 4.185 4.550 0.004 0.000 0.216 101 Y C 1.224 177.107 175.900 -0.030 0.000 1.296 101 Y CA 1.311 59.401 58.100 -0.017 0.000 1.535 101 Y CB -1.575 36.881 38.460 -0.006 0.000 1.482 101 Y HN 0.599 nan 8.280 nan 0.000 0.597 102 R N -0.847 119.673 120.500 0.034 0.000 2.663 102 R HA 0.698 5.041 4.340 0.005 0.000 0.267 102 R C -1.579 174.689 176.300 -0.053 0.000 1.038 102 R CA -1.129 54.979 56.100 0.013 0.000 0.886 102 R CB 0.837 31.147 30.300 0.016 0.000 1.249 102 R HN 0.211 nan 8.270 nan 0.000 0.463 103 L N 3.117 124.314 121.223 -0.045 0.000 2.297 103 L HA 0.257 4.600 4.340 0.005 0.000 0.277 103 L C 0.400 177.230 176.870 -0.067 0.000 1.040 103 L CA -0.562 54.171 54.840 -0.178 0.000 0.867 103 L CB 1.248 43.111 42.059 -0.326 0.000 1.244 103 L HN 0.787 nan 8.230 nan 0.000 0.433 104 D N 0.942 121.262 120.400 -0.133 0.000 2.271 104 D HA -0.084 4.558 4.640 0.005 0.000 0.206 104 D C -0.019 176.080 176.300 -0.336 0.000 0.967 104 D CA 0.802 54.692 54.000 -0.183 0.000 0.867 104 D CB 0.148 40.824 40.800 -0.207 0.000 0.960 104 D HN 0.200 nan 8.370 nan 0.000 0.509 105 Y N -1.160 119.077 120.300 -0.104 0.000 2.425 105 Y HA 0.453 5.005 4.550 0.005 0.000 0.344 105 Y C -0.977 174.898 175.900 -0.042 0.000 0.969 105 Y CA -1.129 56.951 58.100 -0.033 0.000 1.052 105 Y CB 1.584 39.946 38.460 -0.164 0.000 1.215 105 Y HN -0.226 nan 8.280 nan 0.000 0.451 106 W N 1.193 122.513 121.300 0.033 0.000 2.844 106 W HA 0.686 5.349 4.660 0.005 0.000 0.340 106 W C 0.345 176.898 176.519 0.057 0.000 1.093 106 W CA -1.145 56.196 57.345 -0.006 0.000 1.212 106 W CB 1.576 30.983 29.460 -0.089 0.000 1.422 106 W HN 0.692 nan 8.180 nan 0.000 0.515 107 G N 1.307 110.286 108.800 0.297 0.000 2.621 107 G HA2 0.204 4.167 3.960 0.005 0.000 0.271 107 G HA3 0.204 4.167 3.960 0.005 0.000 0.271 107 G C 0.701 175.817 174.900 0.360 0.000 1.236 107 G CA -0.310 44.941 45.100 0.252 0.000 0.958 107 G HN 0.513 nan 8.290 nan 0.000 0.512 108 Q N -0.270 119.685 119.800 0.259 0.000 2.378 108 Q HA 0.225 4.567 4.340 0.005 0.000 0.205 108 Q C 0.891 177.040 176.000 0.248 0.000 0.954 108 Q CA 1.079 57.032 55.803 0.250 0.000 0.901 108 Q CB -0.483 28.339 28.738 0.140 0.000 0.981 108 Q HN 1.870 nan 8.270 nan 0.000 0.483 109 G N 0.138 109.023 108.800 0.141 0.000 2.690 109 G HA2 -0.145 3.818 3.960 0.005 0.000 0.686 109 G HA3 -0.145 3.818 3.960 0.005 0.000 0.686 109 G C -1.096 173.758 174.900 -0.077 0.000 1.277 109 G CA -0.169 44.791 45.100 -0.233 0.000 0.799 109 G HN 0.413 nan 8.290 nan 0.000 0.613 110 T N -0.013 114.519 114.554 -0.037 0.000 2.893 110 T HA 0.719 5.072 4.350 0.005 0.000 0.293 110 T C 0.249 174.975 174.700 0.044 0.000 1.027 110 T CA 0.435 62.550 62.100 0.025 0.000 0.988 110 T CB 1.399 70.305 68.868 0.064 0.000 1.043 110 T HN 1.005 nan 8.240 nan 0.000 0.461 111 T N 4.841 119.416 114.554 0.035 0.000 2.771 111 T HA 0.501 4.854 4.350 0.005 0.000 0.291 111 T C -0.478 174.261 174.700 0.065 0.000 0.954 111 T CA -0.386 61.749 62.100 0.058 0.000 1.045 111 T CB 0.549 69.437 68.868 0.033 0.000 0.917 111 T HN 0.469 nan 8.240 nan 0.000 0.484 112 L N 4.216 125.511 121.223 0.120 0.000 2.296 112 L HA 0.597 4.940 4.340 0.005 0.000 0.286 112 L C -0.354 176.563 176.870 0.077 0.000 1.023 112 L CA 0.081 54.958 54.840 0.061 0.000 0.812 112 L CB 1.533 43.592 42.059 -0.000 0.000 1.223 112 L HN 0.565 nan 8.230 nan 0.000 0.421 113 T N 4.544 119.121 114.554 0.038 0.000 2.840 113 T HA 0.478 4.831 4.350 0.005 0.000 0.287 113 T C -0.755 173.960 174.700 0.025 0.000 0.991 113 T CA -0.391 61.732 62.100 0.039 0.000 0.964 113 T CB 1.439 70.323 68.868 0.028 0.000 0.954 113 T HN 0.303 nan 8.240 nan 0.000 0.438 114 V N 3.392 123.326 119.914 0.033 0.000 2.348 114 V HA 0.662 4.785 4.120 0.005 0.000 0.270 114 V C 0.138 176.247 176.094 0.026 0.000 1.037 114 V CA -0.255 62.059 62.300 0.024 0.000 0.872 114 V CB 1.073 32.916 31.823 0.033 0.000 1.002 114 V HN 0.904 nan 8.190 nan 0.000 0.464 115 S N 3.364 119.074 115.700 0.017 0.000 2.572 115 S HA 0.508 4.981 4.470 0.005 0.000 0.274 115 S C 0.131 174.738 174.600 0.011 0.000 1.150 115 S CA -0.376 57.833 58.200 0.016 0.000 0.944 115 S CB 1.716 64.925 63.200 0.014 0.000 1.071 115 S HN 0.996 nan 8.310 nan 0.000 0.479 116 S N 0.000 115.707 115.700 0.012 0.000 2.498 116 S HA 0.000 4.473 4.470 0.005 0.000 0.327 116 S CA 0.000 58.205 58.200 0.008 0.000 1.107 116 S CB 0.000 63.205 63.200 0.009 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517