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 1g7m_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 0.000 175.927 176.000 -0.122 0.000 1.003 1 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 1 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 2 V N 2.322 122.076 119.914 -0.267 0.000 2.637 2 V HA 0.651 4.775 4.120 0.007 0.000 0.296 2 V C 0.262 176.212 176.094 -0.240 0.000 1.046 2 V CA 0.402 62.482 62.300 -0.367 0.000 1.066 2 V CB 1.359 32.554 31.823 -1.047 0.000 0.968 2 V HN 1.024 nan 8.190 nan 0.000 0.483 3 Q N 3.794 123.552 119.800 -0.069 0.000 2.353 3 Q HA 0.717 5.061 4.340 0.007 0.000 0.275 3 Q C -2.161 173.859 176.000 0.034 0.000 1.029 3 Q CA -0.573 55.223 55.803 -0.011 0.000 0.848 3 Q CB 2.012 30.739 28.738 -0.017 0.000 1.390 3 Q HN 0.600 nan 8.270 nan 0.000 0.401 4 L N 2.455 123.703 121.223 0.043 0.000 2.408 4 L HA 0.621 4.965 4.340 0.007 0.000 0.268 4 L C -1.137 175.747 176.870 0.023 0.000 0.986 4 L CA -0.558 54.293 54.840 0.019 0.000 0.820 4 L CB 2.323 44.387 42.059 0.007 0.000 1.303 4 L HN 0.528 nan 8.230 nan 0.000 0.411 5 Q N 1.904 121.704 119.800 0.001 0.000 2.285 5 Q HA 0.479 4.823 4.340 0.007 0.000 0.269 5 Q C -1.185 174.835 176.000 0.034 0.000 1.030 5 Q CA -0.755 55.065 55.803 0.028 0.000 0.788 5 Q CB 2.752 31.503 28.738 0.021 0.000 1.266 5 Q HN 0.512 nan 8.270 nan 0.000 0.438 6 E N 0.749 120.992 120.200 0.072 0.000 2.283 6 E HA 0.594 4.948 4.350 0.007 0.000 0.271 6 E C -0.702 175.959 176.600 0.102 0.000 1.031 6 E CA -0.264 56.209 56.400 0.123 0.000 0.868 6 E CB 1.180 30.991 29.700 0.185 0.000 1.094 6 E HN 0.288 nan 8.360 nan 0.000 0.401 7 S N 0.474 116.243 115.700 0.115 0.000 2.677 7 S HA 0.774 5.248 4.470 0.007 0.000 0.283 7 S C -0.572 174.065 174.600 0.062 0.000 1.159 7 S CA -0.779 57.466 58.200 0.075 0.000 1.001 7 S CB 1.664 64.904 63.200 0.066 0.000 1.032 7 S HN 0.611 nan 8.310 nan 0.000 0.487 8 G N 1.881 110.698 108.800 0.029 0.000 2.725 8 G HA2 0.696 4.660 3.960 0.007 0.000 0.288 8 G HA3 0.696 4.660 3.960 0.007 0.000 0.288 8 G C -2.138 172.751 174.900 -0.019 0.000 1.399 8 G CA -1.137 43.956 45.100 -0.012 0.000 0.859 8 G HN 0.473 nan 8.290 nan 0.000 0.479 9 P HA 0.096 nan 4.420 nan 0.000 0.229 9 P C 1.508 178.791 177.300 -0.029 0.000 1.160 9 P CA 1.461 64.540 63.100 -0.034 0.000 0.777 9 P CB 0.425 32.096 31.700 -0.048 0.000 0.814 10 G N 0.238 109.019 108.800 -0.032 0.000 2.609 10 G HA2 -0.285 3.679 3.960 0.007 0.000 0.235 10 G HA3 -0.285 3.679 3.960 0.007 0.000 0.235 10 G C -0.186 174.703 174.900 -0.019 0.000 1.177 10 G CA 0.403 45.492 45.100 -0.017 0.000 0.707 10 G HN 0.587 nan 8.290 nan 0.000 0.513 11 L N 0.561 121.769 121.223 -0.025 0.000 2.431 11 L HA 0.818 5.162 4.340 0.007 0.000 0.266 11 L C -0.221 176.630 176.870 -0.032 0.000 0.978 11 L CA -0.513 54.313 54.840 -0.023 0.000 0.822 11 L CB 2.388 44.438 42.059 -0.015 0.000 1.310 11 L HN 1.255 nan 8.230 nan 0.000 0.409 12 V N 1.247 121.142 119.914 -0.033 0.000 3.178 12 V HA 1.028 5.152 4.120 0.007 0.000 0.302 12 V C -0.563 175.512 176.094 -0.030 0.000 1.262 12 V CA -0.299 61.979 62.300 -0.037 0.000 1.030 12 V CB 1.036 32.828 31.823 -0.052 0.000 1.074 12 V HN 1.131 nan 8.190 nan 0.000 0.438 13 A N 2.147 124.950 122.820 -0.029 0.000 2.269 13 A HA 0.984 5.308 4.320 0.007 0.000 0.327 13 A C -0.768 176.803 177.584 -0.023 0.000 1.112 13 A CA -1.072 50.950 52.037 -0.025 0.000 0.865 13 A CB 1.079 20.066 19.000 -0.022 0.000 1.227 13 A HN 1.125 nan 8.150 nan 0.000 0.498 14 P HA -0.084 nan 4.420 nan 0.000 0.221 14 P C 1.565 178.860 177.300 -0.008 0.000 1.145 14 P CA 2.171 65.267 63.100 -0.007 0.000 0.795 14 P CB 0.011 31.712 31.700 0.001 0.000 0.775 15 S N -1.623 114.068 115.700 -0.014 0.000 2.436 15 S HA -0.023 4.451 4.470 0.007 0.000 0.228 15 S C 1.186 175.773 174.600 -0.023 0.000 1.014 15 S CA 0.477 58.668 58.200 -0.016 0.000 0.950 15 S CB -0.214 62.977 63.200 -0.015 0.000 0.784 15 S HN 0.569 nan 8.310 nan 0.000 0.504 16 Q N 1.476 121.260 119.800 -0.028 0.000 2.317 16 Q HA 0.375 4.719 4.340 0.007 0.000 0.229 16 Q C -0.245 175.729 176.000 -0.044 0.000 0.984 16 Q CA -0.387 55.395 55.803 -0.036 0.000 0.911 16 Q CB 0.897 29.612 28.738 -0.039 0.000 1.217 16 Q HN 0.338 nan 8.270 nan 0.000 0.501 17 S N 0.885 116.553 115.700 -0.053 0.000 2.437 17 S HA 0.439 4.913 4.470 0.007 0.000 0.305 17 S C -0.666 173.883 174.600 -0.085 0.000 1.109 17 S CA -0.920 57.241 58.200 -0.066 0.000 1.099 17 S CB 0.831 63.992 63.200 -0.065 0.000 1.004 17 S HN 0.483 nan 8.310 nan 0.000 0.475 18 L N 2.950 124.109 121.223 -0.106 0.000 2.416 18 L HA 0.642 4.986 4.340 0.007 0.000 0.272 18 L C -0.022 176.752 176.870 -0.160 0.000 1.161 18 L CA 0.747 55.500 54.840 -0.146 0.000 0.845 18 L CB 1.324 43.264 42.059 -0.198 0.000 1.119 18 L HN 0.877 nan 8.230 nan 0.000 0.464 19 S N 5.760 121.368 115.700 -0.153 0.000 2.736 19 S HA 0.667 5.141 4.470 0.007 0.000 0.285 19 S C -0.895 173.636 174.600 -0.115 0.000 1.163 19 S CA -0.642 57.482 58.200 -0.127 0.000 1.025 19 S CB 0.304 63.456 63.200 -0.080 0.000 1.030 19 S HN 0.544 nan 8.310 nan 0.000 0.486 20 I N 3.556 124.032 120.570 -0.158 0.000 2.569 20 I HA 0.431 4.605 4.170 0.007 0.000 0.296 20 I C -0.118 176.043 176.117 0.073 0.000 1.028 20 I CA -0.641 60.599 61.300 -0.099 0.000 1.082 20 I CB 2.559 40.407 38.000 -0.253 0.000 1.264 20 I HN 0.430 nan 8.210 nan 0.000 0.429 21 T N 3.731 118.398 114.554 0.188 0.000 2.855 21 T HA 0.279 4.633 4.350 0.007 0.000 0.281 21 T C -0.898 173.939 174.700 0.228 0.000 1.007 21 T CA -0.415 61.812 62.100 0.210 0.000 1.009 21 T CB 1.529 70.504 68.868 0.179 0.000 0.983 21 T HN 0.663 nan 8.240 nan 0.000 0.455 22 c N 4.008 122.683 118.600 0.125 0.000 2.321 22 c HA 0.625 5.199 4.570 0.007 0.000 0.323 22 c C 0.172 174.187 174.090 -0.124 0.000 1.191 22 c CA -0.343 55.983 56.329 -0.005 0.000 1.455 22 c CB -1.090 41.305 42.510 -0.190 0.000 2.083 22 c HN 0.913 nan 8.230 nan 0.000 0.442 23 T N 5.900 120.401 114.554 -0.089 0.000 2.767 23 T HA 0.515 4.869 4.350 0.007 0.000 0.288 23 T C 0.174 174.798 174.700 -0.128 0.000 0.963 23 T CA -0.239 61.791 62.100 -0.116 0.000 1.019 23 T CB 1.009 69.837 68.868 -0.067 0.000 0.923 23 T HN 0.991 nan 8.240 nan 0.000 0.468 24 V N 1.193 120.986 119.914 -0.201 0.000 2.994 24 V HA 1.022 5.146 4.120 0.007 0.000 0.318 24 V C -0.352 175.557 176.094 -0.308 0.000 1.085 24 V CA -0.903 61.242 62.300 -0.259 0.000 0.998 24 V CB 1.957 33.496 31.823 -0.473 0.000 1.063 24 V HN 0.982 nan 8.190 nan 0.000 0.447 25 S N 0.203 115.736 115.700 -0.279 0.000 2.547 25 S HA 0.821 5.295 4.470 0.007 0.000 0.270 25 S C 0.394 174.903 174.600 -0.151 0.000 1.150 25 S CA 0.202 58.267 58.200 -0.224 0.000 0.850 25 S CB 1.125 64.252 63.200 -0.121 0.000 1.118 25 S HN 2.765 nan 8.310 nan 0.000 0.461 26 G N 0.403 109.129 108.800 -0.122 0.000 2.213 26 G HA2 -0.044 3.920 3.960 0.007 0.000 0.236 26 G HA3 -0.044 3.920 3.960 0.007 0.000 0.236 26 G C -0.208 174.731 174.900 0.066 0.000 0.991 26 G CA 0.451 45.534 45.100 -0.028 0.000 0.629 26 G HN 2.048 nan 8.290 nan 0.000 0.517 27 F N -0.680 119.169 119.950 -0.169 0.000 2.713 27 F HA 0.843 5.375 4.527 0.008 0.000 0.311 27 F C -0.427 175.341 175.800 -0.053 0.000 1.141 27 F CA -1.094 56.817 58.000 -0.148 0.000 0.939 27 F CB 1.139 39.905 39.000 -0.391 0.000 1.325 27 F HN 0.321 nan 8.300 nan 0.000 0.453 28 S N 1.322 117.120 115.700 0.164 0.000 2.499 28 S HA 0.462 4.936 4.470 0.007 0.000 0.279 28 S C 0.633 175.351 174.600 0.196 0.000 1.219 28 S CA -0.748 57.495 58.200 0.072 0.000 1.062 28 S CB 0.720 63.994 63.200 0.123 0.000 0.978 28 S HN 0.794 nan 8.310 nan 0.000 0.489 29 L N 3.921 125.154 121.223 0.016 0.000 2.549 29 L HA -0.020 4.324 4.340 0.007 0.000 0.229 29 L C 2.530 179.488 176.870 0.148 0.000 1.158 29 L CA 1.235 56.135 54.840 0.100 0.000 0.842 29 L CB -0.679 41.373 42.059 -0.012 0.000 0.952 29 L HN 0.867 nan 8.230 nan 0.000 0.452 30 T N -4.869 109.759 114.554 0.123 0.000 3.067 30 T HA 0.010 4.364 4.350 0.007 0.000 0.261 30 T C 1.628 176.377 174.700 0.081 0.000 1.110 30 T CA 0.768 62.924 62.100 0.093 0.000 1.113 30 T CB 0.096 69.001 68.868 0.061 0.000 0.917 30 T HN 0.322 nan 8.240 nan 0.000 0.499 31 G N -0.703 108.167 108.800 0.117 0.000 3.020 31 G HA2 0.422 4.386 3.960 0.007 0.000 0.217 31 G HA3 0.422 4.386 3.960 0.007 0.000 0.217 31 G C -0.416 174.249 174.900 -0.393 0.000 1.144 31 G CA -0.342 44.690 45.100 -0.112 0.000 0.760 31 G HN 0.519 nan 8.290 nan 0.000 0.548 32 Y N -1.038 119.326 120.300 0.108 0.000 2.562 32 Y HA 0.610 5.162 4.550 0.004 0.000 0.345 32 Y C 0.613 176.525 175.900 0.020 0.000 1.045 32 Y CA -1.274 56.846 58.100 0.033 0.000 1.028 32 Y CB 1.312 39.738 38.460 -0.056 0.000 1.297 32 Y HN 0.084 nan 8.280 nan 0.000 0.463 33 G N 0.367 109.198 108.800 0.052 0.000 2.528 33 G HA2 0.563 4.527 3.960 0.007 0.000 0.289 33 G HA3 0.563 4.527 3.960 0.007 0.000 0.289 33 G C -1.488 173.330 174.900 -0.137 0.000 1.192 33 G CA -0.639 44.394 45.100 -0.112 0.000 0.921 33 G HN 0.423 nan 8.290 nan 0.000 0.512 34 V N 1.399 121.195 119.914 -0.197 0.000 2.525 34 V HA 0.317 4.441 4.120 0.007 0.000 0.299 34 V C -0.308 175.581 176.094 -0.343 0.000 1.034 34 V CA -1.001 61.143 62.300 -0.260 0.000 0.863 34 V CB 1.479 33.172 31.823 -0.217 0.000 0.999 34 V HN 0.759 nan 8.190 nan 0.000 0.423 35 N N 2.682 121.137 118.700 -0.409 0.000 2.472 35 N HA 0.517 5.261 4.740 0.007 0.000 0.289 35 N C -1.483 173.730 175.510 -0.494 0.000 1.156 35 N CA -0.553 52.286 53.050 -0.351 0.000 0.940 35 N CB 2.100 40.468 38.487 -0.199 0.000 1.200 35 N HN 0.535 nan 8.380 nan 0.000 0.511 36 W N 0.794 121.896 121.300 -0.331 0.000 2.587 36 W HA 0.544 5.210 4.660 0.009 0.000 0.324 36 W C -0.704 175.678 176.519 -0.228 0.000 1.040 36 W CA -0.485 56.737 57.345 -0.205 0.000 1.222 36 W CB 1.449 30.823 29.460 -0.143 0.000 1.381 36 W HN -0.009 nan 8.180 nan 0.000 0.483 37 V N 3.856 123.895 119.914 0.208 0.000 2.971 37 V HA 0.615 4.739 4.120 0.007 0.000 0.309 37 V C -0.399 175.848 176.094 0.255 0.000 1.130 37 V CA -1.324 61.101 62.300 0.208 0.000 0.964 37 V CB 2.134 34.123 31.823 0.276 0.000 1.029 37 V HN 0.602 nan 8.190 nan 0.000 0.427 38 R N 2.631 123.183 120.500 0.087 0.000 2.888 38 R HA 0.847 5.191 4.340 0.007 0.000 0.266 38 R C -1.152 175.149 176.300 0.000 0.000 1.020 38 R CA -0.940 55.065 56.100 -0.158 0.000 0.963 38 R CB 2.377 32.239 30.300 -0.730 0.000 1.197 38 R HN 0.646 nan 8.270 nan 0.000 0.481 39 Q N 1.732 121.507 119.800 -0.041 0.000 2.350 39 Q HA 0.385 4.729 4.340 0.007 0.000 0.255 39 Q C -2.666 173.330 176.000 -0.007 0.000 0.951 39 Q CA -2.034 53.797 55.803 0.047 0.000 0.751 39 Q CB 2.531 31.379 28.738 0.183 0.000 1.296 39 Q HN 0.454 nan 8.270 nan 0.000 0.453 40 P HA 0.125 nan 4.420 nan 0.000 0.269 40 P C -2.563 174.749 177.300 0.019 0.000 1.215 40 P CA -0.885 62.218 63.100 0.005 0.000 0.780 40 P CB 0.070 31.781 31.700 0.017 0.000 0.898 41 P HA -0.029 nan 4.420 nan 0.000 0.260 41 P C 0.996 178.310 177.300 0.022 0.000 1.172 41 P CA 1.613 64.726 63.100 0.022 0.000 0.760 41 P CB -0.190 31.522 31.700 0.021 0.000 0.773 42 G N 1.374 110.187 108.800 0.023 0.000 2.175 42 G HA2 -0.297 3.667 3.960 0.007 0.000 0.265 42 G HA3 -0.297 3.667 3.960 0.007 0.000 0.265 42 G C 0.423 175.336 174.900 0.021 0.000 0.979 42 G CA 0.685 45.797 45.100 0.020 0.000 0.663 42 G HN 0.496 nan 8.290 nan 0.000 0.533 43 K N -0.380 120.035 120.400 0.026 0.000 2.380 43 K HA 0.767 5.091 4.320 0.007 0.000 0.243 43 K C 1.230 177.850 176.600 0.033 0.000 1.071 43 K CA 0.268 56.572 56.287 0.028 0.000 0.942 43 K CB 0.421 32.940 32.500 0.031 0.000 1.324 43 K HN 0.348 nan 8.250 nan 0.000 0.517 44 G N -0.294 108.529 108.800 0.037 0.000 2.532 44 G HA2 0.457 4.421 3.960 0.007 0.000 0.291 44 G HA3 0.457 4.421 3.960 0.007 0.000 0.291 44 G C -0.817 174.123 174.900 0.066 0.000 1.349 44 G CA -0.736 44.389 45.100 0.043 0.000 1.038 44 G HN 0.332 nan 8.290 nan 0.000 0.518 45 L N -0.018 121.253 121.223 0.080 0.000 2.326 45 L HA 0.437 4.781 4.340 0.007 0.000 0.278 45 L C 0.265 177.223 176.870 0.146 0.000 1.092 45 L CA -0.218 54.701 54.840 0.131 0.000 0.810 45 L CB 1.303 43.452 42.059 0.150 0.000 1.153 45 L HN 0.531 nan 8.230 nan 0.000 0.439 46 E N 2.062 122.359 120.200 0.162 0.000 2.224 46 E HA 0.162 4.516 4.350 0.007 0.000 0.265 46 E C -1.673 175.071 176.600 0.241 0.000 0.878 46 E CA -0.798 55.706 56.400 0.174 0.000 0.759 46 E CB 1.432 31.197 29.700 0.109 0.000 1.164 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 6.384 127.739 121.300 0.092 0.000 2.304 47 W HA 0.213 4.877 4.660 0.006 0.000 0.313 47 W C -0.183 176.406 176.519 0.117 0.000 1.323 47 W CA -0.129 57.275 57.345 0.097 0.000 1.223 47 W CB 0.589 30.093 29.460 0.074 0.000 1.237 47 W HN 0.674 nan 8.180 nan 0.000 0.535 48 L N 4.974 125.990 121.223 -0.346 0.000 2.269 48 L HA 0.510 4.854 4.340 0.007 0.000 0.200 48 L C 1.318 177.817 176.870 -0.618 0.000 1.069 48 L CA 0.686 55.360 54.840 -0.277 0.000 0.804 48 L CB -0.638 41.375 42.059 -0.078 0.000 0.987 48 L HN 0.621 nan 8.230 nan 0.000 0.468 49 G N -0.200 107.819 108.800 -1.301 0.000 2.315 49 G HA2 0.446 4.410 3.960 0.007 0.000 0.294 49 G HA3 0.446 4.410 3.960 0.007 0.000 0.294 49 G C -1.592 172.802 174.900 -0.843 0.000 1.300 49 G CA -0.259 44.075 45.100 -1.277 0.000 0.843 49 G HN -0.002 nan 8.290 nan 0.000 0.527 50 M N -1.224 118.107 119.600 -0.449 0.000 2.682 50 M HA 0.854 5.338 4.480 0.007 0.000 0.272 50 M C -1.983 174.179 176.300 -0.230 0.000 1.232 50 M CA -1.060 54.090 55.300 -0.249 0.000 0.849 50 M CB 2.509 34.997 32.600 -0.187 0.000 1.695 50 M HN 0.860 nan 8.290 nan 0.000 0.481 51 I N 1.646 122.103 120.570 -0.188 0.000 2.447 51 I HA 0.577 4.751 4.170 0.007 0.000 0.287 51 I C -1.528 174.526 176.117 -0.105 0.000 1.023 51 I CA -0.295 60.964 61.300 -0.068 0.000 1.083 51 I CB 1.376 39.401 38.000 0.042 0.000 1.245 51 I HN 0.874 nan 8.210 nan 0.000 0.434 52 W N 4.743 126.051 121.300 0.014 0.000 2.030 52 W HA 0.396 5.059 4.660 0.005 0.000 0.360 52 W C 1.714 178.244 176.519 0.019 0.000 1.370 52 W CA 0.373 57.723 57.345 0.009 0.000 1.433 52 W CB 0.347 29.808 29.460 0.003 0.000 1.204 52 W HN 0.627 nan 8.180 nan 0.000 0.649 53 G N 0.221 109.198 108.800 0.295 0.000 2.432 53 G HA2 -0.293 3.671 3.960 0.007 0.000 0.219 53 G HA3 -0.293 3.671 3.960 0.007 0.000 0.219 53 G C 0.869 175.857 174.900 0.147 0.000 1.135 53 G CA 1.329 46.533 45.100 0.174 0.000 0.767 53 G HN 0.603 nan 8.290 nan 0.000 0.550 54 D N -1.067 119.433 120.400 0.167 0.000 2.328 54 D HA 0.265 4.909 4.640 0.007 0.000 0.226 54 D C 1.697 178.066 176.300 0.114 0.000 1.066 54 D CA 0.650 54.713 54.000 0.105 0.000 0.861 54 D CB -0.360 40.472 40.800 0.053 0.000 0.912 54 D HN 0.449 nan 8.370 nan 0.000 0.521 55 G N -0.163 108.730 108.800 0.155 0.000 2.241 55 G HA2 -0.311 3.653 3.960 0.007 0.000 0.244 55 G HA3 -0.311 3.653 3.960 0.007 0.000 0.244 55 G C 0.080 175.078 174.900 0.163 0.000 0.998 55 G CA -0.122 45.062 45.100 0.140 0.000 0.621 55 G HN 0.496 nan 8.290 nan 0.000 0.519 56 N N 1.586 120.405 118.700 0.198 0.000 2.492 56 N HA 0.477 5.221 4.740 0.007 0.000 0.260 56 N C 0.403 176.099 175.510 0.310 0.000 1.215 56 N CA 1.211 54.389 53.050 0.212 0.000 0.923 56 N CB 0.698 39.261 38.487 0.127 0.000 1.092 56 N HN 0.518 nan 8.380 nan 0.000 0.448 57 T N -1.613 113.053 114.554 0.188 0.000 2.908 57 T HA 0.493 4.847 4.350 0.007 0.000 0.290 57 T C -1.222 173.445 174.700 -0.055 0.000 1.034 57 T CA -1.041 61.062 62.100 0.005 0.000 1.010 57 T CB 1.932 70.717 68.868 -0.139 0.000 1.068 57 T HN 0.189 nan 8.240 nan 0.000 0.481 58 D N 0.658 120.922 120.400 -0.226 0.000 2.819 58 D HA 0.471 5.115 4.640 0.007 0.000 0.232 58 D C -1.281 174.851 176.300 -0.281 0.000 1.160 58 D CA -0.187 53.803 54.000 -0.017 0.000 0.858 58 D CB 2.314 43.328 40.800 0.358 0.000 1.610 58 D HN 0.580 nan 8.370 nan 0.000 0.481 59 Y N -0.138 120.316 120.300 0.256 0.000 2.605 59 Y HA 0.217 4.771 4.550 0.008 0.000 0.343 59 Y C 0.708 176.788 175.900 0.300 0.000 1.036 59 Y CA -1.138 57.044 58.100 0.138 0.000 1.065 59 Y CB 1.071 39.570 38.460 0.065 0.000 1.288 59 Y HN 0.188 nan 8.280 nan 0.000 0.481 60 N N 0.632 119.565 118.700 0.388 0.000 2.454 60 N HA -0.033 4.711 4.740 0.007 0.000 0.260 60 N C 0.533 176.205 175.510 0.270 0.000 1.218 60 N CA 0.678 53.958 53.050 0.383 0.000 0.904 60 N CB 1.262 39.903 38.487 0.258 0.000 1.065 60 N HN 0.773 nan 8.380 nan 0.000 0.462 61 S N 3.578 119.420 115.700 0.236 0.000 2.359 61 S HA -0.195 4.279 4.470 0.007 0.000 0.223 61 S C 1.638 176.304 174.600 0.109 0.000 1.039 61 S CA 1.753 60.048 58.200 0.160 0.000 1.042 61 S CB -0.337 62.940 63.200 0.129 0.000 0.915 61 S HN 0.811 nan 8.310 nan 0.000 0.439 62 A N -0.168 122.711 122.820 0.099 0.000 2.235 62 A HA 0.316 4.640 4.320 0.007 0.000 0.208 62 A C 1.526 179.137 177.584 0.044 0.000 1.172 62 A CA 0.579 52.653 52.037 0.062 0.000 0.786 62 A CB -0.308 18.726 19.000 0.057 0.000 0.804 62 A HN 0.485 nan 8.150 nan 0.000 0.479 63 L N -2.105 119.151 121.223 0.056 0.000 3.086 63 L HA 0.164 4.508 4.340 0.007 0.000 0.274 63 L C 1.918 178.768 176.870 -0.033 0.000 1.184 63 L CA 0.027 54.879 54.840 0.020 0.000 1.002 63 L CB 0.067 42.151 42.059 0.041 0.000 1.383 63 L HN 0.299 nan 8.230 nan 0.000 0.582 64 K N 1.314 121.705 120.400 -0.015 0.000 2.074 64 K HA -0.225 4.100 4.320 0.007 0.000 0.209 64 K C 2.044 178.521 176.600 -0.204 0.000 1.048 64 K CA 2.078 58.290 56.287 -0.125 0.000 0.926 64 K CB 0.037 32.539 32.500 0.005 0.000 0.713 64 K HN 0.387 nan 8.250 nan 0.000 0.444 65 S N -0.119 115.517 115.700 -0.106 0.000 2.507 65 S HA -0.040 4.434 4.470 0.007 0.000 0.235 65 S C 1.524 176.057 174.600 -0.112 0.000 0.988 65 S CA 0.470 58.611 58.200 -0.098 0.000 0.944 65 S CB -0.051 63.117 63.200 -0.054 0.000 0.762 65 S HN 0.351 nan 8.310 nan 0.000 0.526 66 R N -0.350 120.076 120.500 -0.124 0.000 2.446 66 R HA 0.452 4.796 4.340 0.007 0.000 0.254 66 R C -0.312 175.898 176.300 -0.150 0.000 0.918 66 R CA -0.098 55.936 56.100 -0.110 0.000 1.069 66 R CB 0.357 30.617 30.300 -0.067 0.000 1.194 66 R HN 0.352 nan 8.270 nan 0.000 0.534 67 L N 0.370 121.448 121.223 -0.241 0.000 2.344 67 L HA 0.441 4.785 4.340 0.007 0.000 0.272 67 L C -0.096 176.526 176.870 -0.415 0.000 1.035 67 L CA -0.649 54.016 54.840 -0.292 0.000 0.807 67 L CB 1.957 43.861 42.059 -0.259 0.000 1.237 67 L HN -0.134 nan 8.230 nan 0.000 0.442 68 S N 2.775 118.367 115.700 -0.180 0.000 2.652 68 S HA 0.609 5.083 4.470 0.007 0.000 0.273 68 S C -1.133 173.536 174.600 0.114 0.000 1.172 68 S CA -0.483 57.697 58.200 -0.033 0.000 1.009 68 S CB 0.751 63.917 63.200 -0.057 0.000 1.094 68 S HN 0.445 nan 8.310 nan 0.000 0.471 69 I N 4.123 124.876 120.570 0.306 0.000 2.474 69 I HA 0.623 4.797 4.170 0.007 0.000 0.294 69 I C 0.030 176.279 176.117 0.220 0.000 1.005 69 I CA -0.390 61.039 61.300 0.215 0.000 1.113 69 I CB 2.250 40.370 38.000 0.200 0.000 1.289 69 I HN 0.752 nan 8.210 nan 0.000 0.436 70 S N 5.192 121.042 115.700 0.251 0.000 2.671 70 S HA 0.823 5.297 4.470 0.007 0.000 0.277 70 S C -1.103 173.700 174.600 0.339 0.000 1.165 70 S CA -0.921 57.437 58.200 0.264 0.000 0.822 70 S CB 2.671 66.009 63.200 0.229 0.000 1.150 70 S HN 0.719 nan 8.310 nan 0.000 0.479 71 K N -0.453 120.120 120.400 0.288 0.000 2.555 71 K HA 0.679 5.003 4.320 0.007 0.000 0.279 71 K C -2.299 174.443 176.600 0.237 0.000 0.986 71 K CA -0.764 55.652 56.287 0.216 0.000 0.880 71 K CB 1.791 34.343 32.500 0.085 0.000 1.474 71 K HN 0.478 nan 8.250 nan 0.000 0.433 72 D N 0.757 121.266 120.400 0.182 0.000 2.389 72 D HA 0.247 4.891 4.640 0.007 0.000 0.256 72 D C -0.224 176.109 176.300 0.056 0.000 1.239 72 D CA -0.447 53.647 54.000 0.157 0.000 0.925 72 D CB 0.940 41.889 40.800 0.248 0.000 1.145 72 D HN 0.605 nan 8.370 nan 0.000 0.542 73 N N 1.107 119.831 118.700 0.040 0.000 2.094 73 N HA -0.196 4.548 4.740 0.007 0.000 0.191 73 N C 1.756 177.259 175.510 -0.011 0.000 1.023 73 N CA 1.569 54.622 53.050 0.005 0.000 0.857 73 N CB -0.049 38.450 38.487 0.020 0.000 1.013 73 N HN 0.535 nan 8.380 nan 0.000 0.426 74 S N 0.576 116.282 115.700 0.010 0.000 2.399 74 S HA -0.039 4.435 4.470 0.007 0.000 0.231 74 S C 1.542 176.138 174.600 -0.006 0.000 1.022 74 S CA 0.882 59.084 58.200 0.003 0.000 0.983 74 S CB -0.121 63.088 63.200 0.016 0.000 0.803 74 S HN 0.287 nan 8.310 nan 0.000 0.480 75 K N 0.738 121.142 120.400 0.006 0.000 2.374 75 K HA 0.305 4.629 4.320 0.007 0.000 0.196 75 K C 0.015 176.584 176.600 -0.053 0.000 1.023 75 K CA 0.345 56.632 56.287 -0.000 0.000 1.103 75 K CB 0.195 32.729 32.500 0.058 0.000 0.848 75 K HN 0.258 nan 8.250 nan 0.000 0.528 76 S N 1.635 117.282 115.700 -0.089 0.000 3.682 76 S HA -0.178 4.296 4.470 0.007 0.000 0.354 76 S C -0.566 173.916 174.600 -0.197 0.000 1.034 76 S CA 0.783 58.882 58.200 -0.170 0.000 1.084 76 S CB -1.071 62.008 63.200 -0.202 0.000 0.903 76 S HN 0.447 nan 8.310 nan 0.000 0.470 77 Q N -0.497 119.182 119.800 -0.203 0.000 2.372 77 Q HA 0.698 5.042 4.340 0.007 0.000 0.273 77 Q C -0.779 174.887 176.000 -0.558 0.000 1.078 77 Q CA -0.792 54.786 55.803 -0.374 0.000 0.806 77 Q CB 2.431 30.934 28.738 -0.392 0.000 1.332 77 Q HN 0.215 nan 8.270 nan 0.000 0.435 78 V N 2.570 122.137 119.914 -0.578 0.000 2.604 78 V HA 0.584 4.708 4.120 0.007 0.000 0.305 78 V C -1.113 174.733 176.094 -0.413 0.000 1.043 78 V CA -0.657 61.426 62.300 -0.361 0.000 0.888 78 V CB 1.219 33.008 31.823 -0.057 0.000 0.995 78 V HN 0.569 nan 8.190 nan 0.000 0.429 79 F N 4.237 124.330 119.950 0.238 0.000 2.508 79 F HA 0.736 5.268 4.527 0.008 0.000 0.325 79 F C -0.382 175.385 175.800 -0.056 0.000 1.090 79 F CA -0.900 57.173 58.000 0.122 0.000 0.945 79 F CB 1.809 40.827 39.000 0.031 0.000 1.156 79 F HN 0.301 nan 8.300 nan 0.000 0.463 80 L N 3.674 124.756 121.223 -0.235 0.000 2.325 80 L HA 0.580 4.924 4.340 0.007 0.000 0.281 80 L C -1.230 175.436 176.870 -0.340 0.000 1.004 80 L CA -0.561 53.899 54.840 -0.633 0.000 0.823 80 L CB 1.181 42.277 42.059 -1.604 0.000 1.236 80 L HN 0.559 nan 8.230 nan 0.000 0.415 81 K N 6.504 126.773 120.400 -0.219 0.000 2.345 81 K HA 0.712 5.036 4.320 0.007 0.000 0.255 81 K C -1.227 175.275 176.600 -0.164 0.000 0.934 81 K CA -0.568 55.620 56.287 -0.164 0.000 0.801 81 K CB 2.281 34.719 32.500 -0.103 0.000 1.137 81 K HN 0.584 nan 8.250 nan 0.000 0.424 82 M N 2.167 121.672 119.600 -0.158 0.000 2.518 82 M HA 0.343 4.827 4.480 0.007 0.000 0.300 82 M C -0.838 175.403 176.300 -0.098 0.000 1.175 82 M CA -0.918 54.306 55.300 -0.127 0.000 0.890 82 M CB 2.281 34.805 32.600 -0.127 0.000 1.710 82 M HN 0.740 nan 8.290 nan 0.000 0.453 83 N N -1.517 117.137 118.700 -0.075 0.000 2.761 83 N HA 0.579 5.323 4.740 0.007 0.000 0.283 83 N C -0.906 174.583 175.510 -0.035 0.000 1.377 83 N CA -0.882 52.134 53.050 -0.056 0.000 0.791 83 N CB 1.371 39.824 38.487 -0.057 0.000 1.540 83 N HN 0.580 nan 8.380 nan 0.000 0.539 84 S N -1.159 114.528 115.700 -0.021 0.000 3.631 84 S HA -0.153 4.321 4.470 0.007 0.000 0.366 84 S C -0.280 174.337 174.600 0.028 0.000 0.993 84 S CA 0.069 58.270 58.200 0.001 0.000 1.167 84 S CB -1.929 61.266 63.200 -0.010 0.000 0.909 84 S HN 0.492 nan 8.310 nan 0.000 0.478 85 L N 1.451 122.688 121.223 0.023 0.000 2.499 85 L HA 0.231 4.575 4.340 0.007 0.000 0.273 85 L C 0.737 177.670 176.870 0.104 0.000 1.195 85 L CA 0.392 55.259 54.840 0.045 0.000 0.882 85 L CB 0.224 42.286 42.059 0.005 0.000 1.133 85 L HN 0.391 nan 8.230 nan 0.000 0.483 86 H N 0.363 119.437 119.070 0.006 0.000 2.651 86 H HA 0.211 4.771 4.556 0.007 0.000 0.353 86 H C 0.998 176.338 175.328 0.020 0.000 1.178 86 H CA -0.035 56.020 56.048 0.012 0.000 1.224 86 H CB 1.640 31.411 29.762 0.016 0.000 1.702 86 H HN 0.648 nan 8.280 nan 0.000 0.550 87 T N -1.476 112.851 114.554 -0.378 0.000 2.962 87 T HA -0.120 4.234 4.350 0.007 0.000 0.270 87 T C 0.958 175.643 174.700 -0.026 0.000 1.088 87 T CA 1.372 63.362 62.100 -0.184 0.000 1.127 87 T CB -0.078 68.647 68.868 -0.240 0.000 0.883 87 T HN 0.488 nan 8.240 nan 0.000 0.493 88 D N 1.656 122.107 120.400 0.086 0.000 2.371 88 D HA -0.009 4.635 4.640 0.007 0.000 0.221 88 D C 1.298 177.674 176.300 0.126 0.000 0.986 88 D CA 0.492 54.577 54.000 0.142 0.000 0.899 88 D CB -0.267 40.670 40.800 0.228 0.000 0.902 88 D HN 0.450 nan 8.370 nan 0.000 0.530 89 D N -0.034 120.448 120.400 0.137 0.000 2.349 89 D HA -0.028 4.616 4.640 0.007 0.000 0.224 89 D C 0.178 176.598 176.300 0.200 0.000 1.029 89 D CA 0.389 54.493 54.000 0.173 0.000 0.879 89 D CB 0.002 40.900 40.800 0.164 0.000 0.906 89 D HN 0.042 nan 8.370 nan 0.000 0.528 90 T N 1.406 116.035 114.554 0.124 0.000 2.853 90 T HA 0.448 4.802 4.350 0.007 0.000 0.298 90 T C 0.291 175.057 174.700 0.110 0.000 0.978 90 T CA 0.051 62.221 62.100 0.117 0.000 1.152 90 T CB 0.969 69.872 68.868 0.059 0.000 0.914 90 T HN 0.183 nan 8.240 nan 0.000 0.539 91 A N 3.460 126.371 122.820 0.152 0.000 2.415 91 A HA 0.622 4.946 4.320 0.007 0.000 0.294 91 A C -1.046 176.579 177.584 0.068 0.000 1.019 91 A CA -0.998 51.059 52.037 0.034 0.000 0.603 91 A CB 0.876 19.794 19.000 -0.136 0.000 1.382 91 A HN 0.684 nan 8.150 nan 0.000 0.483 92 R N 0.169 120.628 120.500 -0.067 0.000 2.265 92 R HA 0.602 4.947 4.340 0.007 0.000 0.319 92 R C -1.721 174.433 176.300 -0.244 0.000 1.006 92 R CA -0.198 55.839 56.100 -0.105 0.000 0.880 92 R CB 0.448 30.616 30.300 -0.220 0.000 1.077 92 R HN 0.605 nan 8.270 nan 0.000 0.454 93 Y N 3.575 123.783 120.300 -0.153 0.000 2.330 93 Y HA 0.328 4.882 4.550 0.007 0.000 0.336 93 Y C -0.742 175.157 175.900 -0.002 0.000 1.036 93 Y CA -0.330 57.781 58.100 0.018 0.000 1.125 93 Y CB 1.264 39.799 38.460 0.125 0.000 1.194 93 Y HN 0.456 nan 8.280 nan 0.000 0.469 94 Y N 1.402 121.914 120.300 0.353 0.000 2.485 94 Y HA 0.597 5.151 4.550 0.008 0.000 0.345 94 Y C -0.087 175.787 175.900 -0.044 0.000 0.998 94 Y CA -1.417 56.812 58.100 0.215 0.000 1.059 94 Y CB 1.526 40.169 38.460 0.305 0.000 1.234 94 Y HN 0.700 nan 8.280 nan 0.000 0.461 95 c N 0.596 119.076 118.600 -0.199 0.000 2.493 95 c HA 1.033 5.607 4.570 0.007 0.000 0.326 95 c C -0.236 173.550 174.090 -0.506 0.000 1.200 95 c CA -0.852 54.991 56.329 -0.810 0.000 1.739 95 c CB 0.418 42.156 42.510 -1.286 0.000 2.300 95 c HN 1.044 nan 8.230 nan 0.000 0.500 96 A N 2.533 124.962 122.820 -0.652 0.000 2.549 96 A HA 0.809 5.133 4.320 0.007 0.000 0.297 96 A C -0.686 176.576 177.584 -0.538 0.000 1.061 96 A CA -0.627 50.983 52.037 -0.712 0.000 0.690 96 A CB 1.119 19.227 19.000 -1.486 0.000 1.287 96 A HN 1.050 nan 8.150 nan 0.000 0.402 97 R N 1.064 121.316 120.500 -0.413 0.000 2.390 97 R HA 0.356 4.700 4.340 0.007 0.000 0.291 97 R C -0.298 175.813 176.300 -0.314 0.000 1.070 97 R CA -0.039 55.844 56.100 -0.361 0.000 1.014 97 R CB 0.638 30.618 30.300 -0.532 0.000 1.007 97 R HN 0.827 nan 8.270 nan 0.000 0.466 98 E N 3.736 123.786 120.200 -0.250 0.000 2.166 98 E HA 0.189 4.543 4.350 0.007 0.000 0.275 98 E C -1.148 175.399 176.600 -0.088 0.000 0.941 98 E CA -0.750 55.523 56.400 -0.213 0.000 0.784 98 E CB 1.067 30.585 29.700 -0.303 0.000 1.115 98 E HN 0.453 nan 8.360 nan 0.000 0.399 99 R N 4.232 124.700 120.500 -0.053 0.000 2.468 99 R HA 0.140 4.484 4.340 0.007 0.000 0.302 99 R C -1.160 175.123 176.300 -0.028 0.000 1.041 99 R CA -0.381 55.749 56.100 0.050 0.000 0.899 99 R CB 0.561 30.948 30.300 0.146 0.000 1.167 99 R HN 0.770 nan 8.270 nan 0.000 0.483 100 D N 4.305 124.642 120.400 -0.104 0.000 2.697 100 D HA -0.258 4.386 4.640 0.007 0.000 0.235 100 D C -1.112 175.229 176.300 0.068 0.000 1.167 100 D CA 1.668 55.641 54.000 -0.045 0.000 0.656 100 D CB -0.931 39.925 40.800 0.092 0.000 1.025 100 D HN 0.769 nan 8.370 nan 0.000 0.419 101 Y N -2.388 117.939 120.300 0.046 0.000 3.568 101 Y HA -0.359 4.194 4.550 0.005 0.000 0.220 101 Y C 0.915 176.814 175.900 -0.002 0.000 1.319 101 Y CA 1.185 59.298 58.100 0.022 0.000 1.629 101 Y CB -1.629 36.853 38.460 0.037 0.000 1.515 101 Y HN 0.542 nan 8.280 nan 0.000 0.613 102 R N -0.749 119.762 120.500 0.018 0.000 2.604 102 R HA 0.597 4.941 4.340 0.007 0.000 0.261 102 R C -1.450 174.825 176.300 -0.042 0.000 1.080 102 R CA -1.083 55.026 56.100 0.017 0.000 0.917 102 R CB 0.589 30.909 30.300 0.033 0.000 1.252 102 R HN 0.238 nan 8.270 nan 0.000 0.456 103 L N 3.524 124.733 121.223 -0.024 0.000 2.302 103 L HA 0.215 4.559 4.340 0.007 0.000 0.285 103 L C 0.648 177.514 176.870 -0.008 0.000 1.090 103 L CA -0.494 54.269 54.840 -0.129 0.000 0.866 103 L CB 0.897 42.788 42.059 -0.280 0.000 1.244 103 L HN 0.751 nan 8.230 nan 0.000 0.435 104 D N 1.136 121.481 120.400 -0.091 0.000 2.249 104 D HA -0.102 4.542 4.640 0.007 0.000 0.205 104 D C -0.061 176.017 176.300 -0.370 0.000 0.962 104 D CA 0.861 54.749 54.000 -0.187 0.000 0.860 104 D CB 0.078 40.746 40.800 -0.219 0.000 0.955 104 D HN 0.252 nan 8.370 nan 0.000 0.505 105 Y N -1.331 118.937 120.300 -0.052 0.000 2.442 105 Y HA 0.448 5.000 4.550 0.004 0.000 0.344 105 Y C -0.938 174.962 175.900 0.000 0.000 0.976 105 Y CA -1.261 56.848 58.100 0.014 0.000 1.040 105 Y CB 1.506 39.893 38.460 -0.122 0.000 1.228 105 Y HN -0.236 nan 8.280 nan 0.000 0.451 106 W N 0.983 122.293 121.300 0.017 0.000 2.781 106 W HA 0.721 5.384 4.660 0.005 0.000 0.345 106 W C 0.339 176.877 176.519 0.031 0.000 1.085 106 W CA -1.232 56.094 57.345 -0.032 0.000 1.198 106 W CB 1.432 30.813 29.460 -0.132 0.000 1.423 106 W HN 0.677 nan 8.180 nan 0.000 0.532 107 G N 0.219 109.189 108.800 0.285 0.000 2.580 107 G HA2 0.218 4.182 3.960 0.007 0.000 0.278 107 G HA3 0.218 4.182 3.960 0.007 0.000 0.278 107 G C 0.134 175.242 174.900 0.347 0.000 1.212 107 G CA -0.441 44.800 45.100 0.234 0.000 0.939 107 G HN 0.605 nan 8.290 nan 0.000 0.513 108 Q N -0.525 119.423 119.800 0.248 0.000 2.378 108 Q HA 0.261 4.605 4.340 0.007 0.000 0.205 108 Q C 1.293 177.446 176.000 0.256 0.000 0.954 108 Q CA 0.618 56.568 55.803 0.244 0.000 0.901 108 Q CB 0.129 28.949 28.738 0.138 0.000 0.981 108 Q HN 1.033 nan 8.270 nan 0.000 0.483 109 G N 0.396 109.312 108.800 0.192 0.000 2.730 109 G HA2 -0.186 3.778 3.960 0.007 0.000 0.686 109 G HA3 -0.186 3.778 3.960 0.007 0.000 0.686 109 G C -0.713 174.163 174.900 -0.040 0.000 1.343 109 G CA -0.284 44.752 45.100 -0.105 0.000 0.826 109 G HN 0.077 nan 8.290 nan 0.000 0.582 110 T N 0.043 114.579 114.554 -0.031 0.000 2.921 110 T HA 0.682 5.036 4.350 0.007 0.000 0.297 110 T C 0.215 174.943 174.700 0.047 0.000 1.013 110 T CA 0.487 62.604 62.100 0.029 0.000 0.990 110 T CB 1.314 70.224 68.868 0.069 0.000 1.023 110 T HN 1.030 nan 8.240 nan 0.000 0.447 111 T N 4.901 119.475 114.554 0.033 0.000 2.832 111 T HA 0.555 4.909 4.350 0.007 0.000 0.296 111 T C -0.544 174.195 174.700 0.065 0.000 0.968 111 T CA -0.319 61.813 62.100 0.055 0.000 1.107 111 T CB 0.576 69.460 68.868 0.028 0.000 0.916 111 T HN 0.494 nan 8.240 nan 0.000 0.517 112 L N 3.665 124.958 121.223 0.116 0.000 2.385 112 L HA 0.617 4.961 4.340 0.007 0.000 0.273 112 L C -0.491 176.424 176.870 0.075 0.000 0.990 112 L CA -0.061 54.815 54.840 0.061 0.000 0.821 112 L CB 2.150 44.199 42.059 -0.017 0.000 1.279 112 L HN 0.568 nan 8.230 nan 0.000 0.412 113 T N 4.154 118.726 114.554 0.029 0.000 2.824 113 T HA 0.615 4.969 4.350 0.007 0.000 0.282 113 T C -0.922 173.781 174.700 0.006 0.000 0.993 113 T CA -0.399 61.716 62.100 0.025 0.000 0.967 113 T CB 1.629 70.505 68.868 0.013 0.000 0.960 113 T HN 0.325 nan 8.240 nan 0.000 0.441 114 V N 3.900 123.817 119.914 0.006 0.000 2.370 114 V HA 0.572 4.696 4.120 0.007 0.000 0.283 114 V C 0.517 176.595 176.094 -0.027 0.000 1.023 114 V CA -0.598 61.694 62.300 -0.012 0.000 0.857 114 V CB 1.212 33.031 31.823 -0.006 0.000 0.985 114 V HN 1.088 nan 8.190 nan 0.000 0.443 115 S N 3.601 119.283 115.700 -0.029 0.000 2.667 115 S HA 0.616 5.090 4.470 0.007 0.000 0.292 115 S C 0.335 174.911 174.600 -0.040 0.000 1.108 115 S CA -0.657 57.523 58.200 -0.033 0.000 0.992 115 S CB 1.252 64.438 63.200 -0.023 0.000 1.269 115 S HN 0.506 nan 8.310 nan 0.000 0.528 116 S N 0.000 115.679 115.700 -0.034 0.000 2.498 116 S HA 0.000 4.474 4.470 0.007 0.000 0.327 116 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 116 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517