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 43c9_1_B DATA FIRST_RESID 0 DATA SEQUENCE GQVQLVESGP GLVAPSQSLS ITcTVSGISL SRYNVHWVRQ SPGKGLEWLG DATA SEQUENCE MIWGGGSIEY NPALKSRLSI SKDNSKSQIF LKLQTDDSAM YYcVSYGYGG DATA SEQUENCE FSYWGQGTLV TVS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.887 174.900 -0.021 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1 Q N -1.047 118.729 119.800 -0.038 0.000 1.874 1 Q HA -0.289 4.050 4.340 -0.001 0.000 0.157 1 Q C 0.124 176.040 176.000 -0.141 0.000 2.244 1 Q CA 2.135 57.896 55.803 -0.070 0.000 1.132 1 Q CB -0.797 27.911 28.738 -0.050 0.000 1.175 1 Q HN 0.487 nan 8.270 nan 0.000 0.676 2 V N 1.711 121.500 119.914 -0.208 0.000 2.384 2 V HA 0.418 4.537 4.120 -0.001 0.000 0.287 2 V C -0.303 175.606 176.094 -0.308 0.000 1.020 2 V CA -0.446 61.622 62.300 -0.387 0.000 0.850 2 V CB 1.619 32.949 31.823 -0.822 0.000 0.987 2 V HN 0.146 nan 8.190 nan 0.000 0.436 3 Q N 4.268 123.915 119.800 -0.256 0.000 2.397 3 Q HA 0.628 4.967 4.340 -0.001 0.000 0.275 3 Q C -1.657 174.236 176.000 -0.178 0.000 1.090 3 Q CA -0.845 54.858 55.803 -0.166 0.000 0.809 3 Q CB 3.141 31.820 28.738 -0.099 0.000 1.362 3 Q HN 0.488 nan 8.270 nan 0.000 0.431 4 L N 1.559 122.703 121.223 -0.131 0.000 2.345 4 L HA 0.434 4.773 4.340 -0.001 0.000 0.274 4 L C -0.807 176.024 176.870 -0.065 0.000 0.999 4 L CA -0.475 54.281 54.840 -0.141 0.000 0.849 4 L CB 1.901 43.853 42.059 -0.179 0.000 1.220 4 L HN 0.327 nan 8.230 nan 0.000 0.422 5 V N 3.879 123.758 119.914 -0.057 0.000 2.334 5 V HA 0.442 4.561 4.120 -0.001 0.000 0.281 5 V C -0.098 176.004 176.094 0.012 0.000 1.016 5 V CA -0.795 61.501 62.300 -0.007 0.000 0.832 5 V CB 1.424 33.241 31.823 -0.011 0.000 0.999 5 V HN 0.690 nan 8.190 nan 0.000 0.439 6 E N 3.645 123.881 120.200 0.060 0.000 2.216 6 E HA 0.559 4.908 4.350 -0.001 0.000 0.279 6 E C -0.491 176.163 176.600 0.089 0.000 0.997 6 E CA -0.567 55.901 56.400 0.114 0.000 0.817 6 E CB 1.954 31.787 29.700 0.221 0.000 1.096 6 E HN 0.560 nan 8.360 nan 0.000 0.393 7 S N 1.134 116.886 115.700 0.086 0.000 2.561 7 S HA 0.788 5.257 4.470 -0.001 0.000 0.303 7 S C -0.041 174.575 174.600 0.027 0.000 1.110 7 S CA -0.340 57.888 58.200 0.048 0.000 1.034 7 S CB 1.632 64.856 63.200 0.039 0.000 1.010 7 S HN 0.753 nan 8.310 nan 0.000 0.482 8 G N 1.597 110.392 108.800 -0.009 0.000 3.176 8 G HA2 0.738 4.697 3.960 -0.001 0.000 0.272 8 G HA3 0.738 4.697 3.960 -0.001 0.000 0.272 8 G C -1.974 172.894 174.900 -0.054 0.000 1.349 8 G CA -1.247 43.819 45.100 -0.058 0.000 0.953 8 G HN 0.570 nan 8.290 nan 0.000 0.559 9 P HA 0.161 nan 4.420 nan 0.000 0.245 9 P C 1.356 178.624 177.300 -0.054 0.000 1.203 9 P CA 1.311 64.373 63.100 -0.063 0.000 0.792 9 P CB 0.724 32.377 31.700 -0.078 0.000 0.997 10 G N 1.012 109.776 108.800 -0.060 0.000 2.950 10 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.299 10 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.299 10 G C -0.490 174.384 174.900 -0.044 0.000 1.310 10 G CA 0.218 45.293 45.100 -0.042 0.000 0.994 10 G HN 0.309 nan 8.290 nan 0.000 0.575 11 L N 0.748 121.950 121.223 -0.035 0.000 2.325 11 L HA 0.779 5.118 4.340 -0.001 0.000 0.279 11 L C 0.384 177.230 176.870 -0.040 0.000 1.054 11 L CA -0.477 54.343 54.840 -0.032 0.000 0.804 11 L CB 1.795 43.842 42.059 -0.021 0.000 1.200 11 L HN 0.506 nan 8.230 nan 0.000 0.436 12 V N 1.344 121.232 119.914 -0.042 0.000 2.888 12 V HA 0.730 4.849 4.120 -0.001 0.000 0.309 12 V C -0.167 175.905 176.094 -0.036 0.000 1.114 12 V CA -1.027 61.246 62.300 -0.046 0.000 0.940 12 V CB 2.033 33.816 31.823 -0.068 0.000 1.021 12 V HN 0.892 nan 8.190 nan 0.000 0.426 13 A N 5.786 128.587 122.820 -0.032 0.000 2.407 13 A HA 0.706 5.025 4.320 -0.001 0.000 0.248 13 A C -2.450 175.118 177.584 -0.028 0.000 1.082 13 A CA -0.919 51.103 52.037 -0.026 0.000 0.785 13 A CB -0.045 18.941 19.000 -0.024 0.000 1.020 13 A HN 0.633 nan 8.150 nan 0.000 0.489 14 P HA 0.102 nan 4.420 nan 0.000 0.272 14 P C 0.800 178.086 177.300 -0.023 0.000 1.254 14 P CA 1.174 64.261 63.100 -0.021 0.000 0.795 14 P CB 0.392 32.084 31.700 -0.013 0.000 1.022 15 S N -3.177 112.510 115.700 -0.023 0.000 3.077 15 S HA -0.321 4.148 4.470 -0.001 0.000 0.307 15 S C 0.447 175.029 174.600 -0.031 0.000 1.291 15 S CA 1.474 59.659 58.200 -0.025 0.000 1.069 15 S CB -2.279 60.909 63.200 -0.020 0.000 1.218 15 S HN 0.699 nan 8.310 nan 0.000 0.699 16 Q N 2.022 121.800 119.800 -0.035 0.000 2.212 16 Q HA 0.659 4.998 4.340 -0.001 0.000 0.238 16 Q C -0.006 175.963 176.000 -0.052 0.000 0.955 16 Q CA 0.053 55.832 55.803 -0.041 0.000 0.906 16 Q CB 1.517 30.231 28.738 -0.040 0.000 1.215 16 Q HN 0.680 nan 8.270 nan 0.000 0.478 17 S N 2.177 117.842 115.700 -0.058 0.000 2.541 17 S HA 0.548 5.017 4.470 -0.001 0.000 0.283 17 S C -0.647 173.898 174.600 -0.092 0.000 1.196 17 S CA -0.950 57.207 58.200 -0.072 0.000 1.062 17 S CB 0.983 64.141 63.200 -0.069 0.000 1.009 17 S HN 0.647 nan 8.310 nan 0.000 0.502 18 L N 2.317 123.469 121.223 -0.118 0.000 2.399 18 L HA 0.724 5.063 4.340 -0.001 0.000 0.266 18 L C -0.433 176.338 176.870 -0.165 0.000 1.114 18 L CA 0.512 55.254 54.840 -0.165 0.000 0.804 18 L CB 1.520 43.441 42.059 -0.231 0.000 1.146 18 L HN 0.865 nan 8.230 nan 0.000 0.451 19 S N 4.803 120.401 115.700 -0.171 0.000 2.614 19 S HA 0.712 5.181 4.470 -0.001 0.000 0.275 19 S C -0.952 173.564 174.600 -0.140 0.000 1.161 19 S CA -0.451 57.668 58.200 -0.134 0.000 0.969 19 S CB 1.056 64.211 63.200 -0.075 0.000 1.059 19 S HN 0.513 nan 8.310 nan 0.000 0.482 20 I N 1.795 122.271 120.570 -0.156 0.000 2.769 20 I HA 0.531 4.701 4.170 -0.001 0.000 0.298 20 I C -0.672 175.479 176.117 0.058 0.000 1.128 20 I CA -0.615 60.614 61.300 -0.119 0.000 1.031 20 I CB 2.772 40.585 38.000 -0.311 0.000 1.235 20 I HN 0.424 nan 8.210 nan 0.000 0.423 21 T N 2.985 117.639 114.554 0.166 0.000 2.841 21 T HA 0.222 4.571 4.350 -0.001 0.000 0.285 21 T C -0.951 173.856 174.700 0.179 0.000 0.991 21 T CA -0.343 61.867 62.100 0.183 0.000 0.966 21 T CB 1.417 70.382 68.868 0.161 0.000 0.962 21 T HN 0.638 nan 8.240 nan 0.000 0.438 22 c N 4.393 123.070 118.600 0.129 0.000 2.265 22 c HA 0.630 5.199 4.570 -0.001 0.000 0.332 22 c C 0.467 174.464 174.090 -0.154 0.000 1.248 22 c CA -0.134 56.161 56.329 -0.055 0.000 1.727 22 c CB -1.221 41.078 42.510 -0.352 0.000 2.348 22 c HN 0.914 nan 8.230 nan 0.000 0.519 23 T N 6.192 120.680 114.554 -0.110 0.000 2.758 23 T HA 0.469 4.819 4.350 -0.001 0.000 0.285 23 T C -0.186 174.429 174.700 -0.141 0.000 0.981 23 T CA -0.280 61.750 62.100 -0.117 0.000 0.965 23 T CB 1.033 69.862 68.868 -0.064 0.000 0.927 23 T HN 0.580 nan 8.240 nan 0.000 0.448 24 V N 3.481 123.294 119.914 -0.168 0.000 2.532 24 V HA 0.791 4.910 4.120 -0.001 0.000 0.295 24 V C 0.195 176.182 176.094 -0.179 0.000 1.041 24 V CA -0.838 61.341 62.300 -0.201 0.000 0.926 24 V CB 1.711 33.390 31.823 -0.241 0.000 0.992 24 V HN 1.041 nan 8.190 nan 0.000 0.457 25 S N 1.329 116.902 115.700 -0.211 0.000 2.549 25 S HA 0.762 5.231 4.470 -0.001 0.000 0.280 25 S C 0.495 174.953 174.600 -0.238 0.000 1.109 25 S CA 0.068 58.159 58.200 -0.182 0.000 0.905 25 S CB 1.779 64.895 63.200 -0.140 0.000 1.081 25 S HN 2.199 nan 8.310 nan 0.000 0.477 26 G N 1.228 109.916 108.800 -0.187 0.000 2.179 26 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 26 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 26 G C -0.029 174.740 174.900 -0.219 0.000 0.977 26 G CA 0.543 45.528 45.100 -0.192 0.000 0.641 26 G HN 1.817 nan 8.290 nan 0.000 0.533 27 I N -3.029 117.383 120.570 -0.264 0.000 3.191 27 I HA 0.854 5.023 4.170 -0.001 0.000 0.313 27 I C -0.246 175.784 176.117 -0.144 0.000 1.193 27 I CA -1.030 60.111 61.300 -0.265 0.000 0.968 27 I CB 2.055 39.642 38.000 -0.689 0.000 1.262 27 I HN 0.102 nan 8.210 nan 0.000 0.456 28 S N 2.204 117.906 115.700 0.002 0.000 2.429 28 S HA 0.489 4.958 4.470 -0.001 0.000 0.302 28 S C 0.808 175.482 174.600 0.122 0.000 1.115 28 S CA -0.770 57.469 58.200 0.066 0.000 1.095 28 S CB 0.726 63.993 63.200 0.112 0.000 0.987 28 S HN 0.708 nan 8.310 nan 0.000 0.474 29 L N 4.031 125.285 121.223 0.051 0.000 2.265 29 L HA -0.076 4.264 4.340 -0.001 0.000 0.215 29 L C 2.345 179.286 176.870 0.118 0.000 1.117 29 L CA 0.893 55.771 54.840 0.064 0.000 0.782 29 L CB -0.536 41.528 42.059 0.009 0.000 0.914 29 L HN 0.621 nan 8.230 nan 0.000 0.441 30 S N -0.192 115.578 115.700 0.116 0.000 2.402 30 S HA -0.089 4.381 4.470 -0.001 0.000 0.229 30 S C 1.723 176.406 174.600 0.139 0.000 1.021 30 S CA 0.972 59.241 58.200 0.115 0.000 0.974 30 S CB -0.123 63.132 63.200 0.091 0.000 0.800 30 S HN 0.456 nan 8.310 nan 0.000 0.484 31 R N -0.322 120.283 120.500 0.176 0.000 2.356 31 R HA 0.273 4.612 4.340 -0.001 0.000 0.234 31 R C -0.910 175.407 176.300 0.029 0.000 0.929 31 R CA 0.161 56.337 56.100 0.127 0.000 1.084 31 R CB 0.164 30.543 30.300 0.132 0.000 1.105 31 R HN 0.344 nan 8.270 nan 0.000 0.515 32 Y N -0.535 119.803 120.300 0.065 0.000 2.534 32 Y HA 0.297 4.846 4.550 -0.001 0.000 0.345 32 Y C -0.354 175.551 175.900 0.008 0.000 1.031 32 Y CA -1.356 56.758 58.100 0.024 0.000 1.022 32 Y CB 1.663 40.109 38.460 -0.023 0.000 1.292 32 Y HN -0.147 nan 8.280 nan 0.000 0.459 33 N N 1.390 120.168 118.700 0.130 0.000 2.419 33 N HA 0.507 5.246 4.740 -0.001 0.000 0.277 33 N C -1.382 174.159 175.510 0.052 0.000 1.006 33 N CA -0.397 52.671 53.050 0.030 0.000 0.923 33 N CB 1.963 40.393 38.487 -0.095 0.000 1.140 33 N HN 0.262 nan 8.380 nan 0.000 0.488 34 V N 3.098 122.995 119.914 -0.027 0.000 2.417 34 V HA 0.335 4.454 4.120 -0.001 0.000 0.291 34 V C 0.091 176.128 176.094 -0.094 0.000 1.024 34 V CA -0.706 61.526 62.300 -0.114 0.000 0.861 34 V CB 0.939 32.596 31.823 -0.277 0.000 0.985 34 V HN 0.611 nan 8.190 nan 0.000 0.436 35 H N 2.221 121.067 119.070 -0.373 0.000 2.567 35 H HA 0.421 4.976 4.556 -0.001 0.000 0.345 35 H C -1.409 173.627 175.328 -0.486 0.000 1.169 35 H CA -0.682 55.179 56.048 -0.311 0.000 1.227 35 H CB 2.112 31.834 29.762 -0.067 0.000 1.607 35 H HN 0.569 nan 8.280 nan 0.000 0.534 36 W N 1.432 122.610 121.300 -0.204 0.000 2.587 36 W HA 0.482 5.141 4.660 -0.001 0.000 0.324 36 W C -0.980 175.407 176.519 -0.221 0.000 1.040 36 W CA -0.410 56.826 57.345 -0.181 0.000 1.222 36 W CB 1.730 31.096 29.460 -0.157 0.000 1.381 36 W HN 0.170 nan 8.180 nan 0.000 0.483 37 V N 3.429 123.462 119.914 0.198 0.000 3.114 37 V HA 0.632 4.751 4.120 -0.001 0.000 0.308 37 V C -0.596 175.584 176.094 0.144 0.000 1.168 37 V CA -1.322 61.066 62.300 0.147 0.000 1.015 37 V CB 2.510 34.442 31.823 0.181 0.000 1.050 37 V HN 0.593 nan 8.190 nan 0.000 0.433 38 R N 2.032 122.553 120.500 0.036 0.000 2.774 38 R HA 0.832 5.171 4.340 -0.001 0.000 0.272 38 R C -1.451 174.859 176.300 0.015 0.000 1.000 38 R CA -0.846 55.144 56.100 -0.183 0.000 0.906 38 R CB 2.496 32.340 30.300 -0.760 0.000 1.227 38 R HN 0.671 nan 8.270 nan 0.000 0.468 39 Q N 1.502 121.312 119.800 0.017 0.000 2.345 39 Q HA 0.470 4.809 4.340 -0.001 0.000 0.275 39 Q C -1.794 174.233 176.000 0.045 0.000 1.063 39 Q CA -0.632 55.230 55.803 0.098 0.000 0.819 39 Q CB 2.508 31.391 28.738 0.241 0.000 1.356 39 Q HN 0.933 nan 8.270 nan 0.000 0.418 40 S N 1.612 117.340 115.700 0.045 0.000 2.579 40 S HA 0.544 5.013 4.470 -0.001 0.000 0.272 40 S C -2.530 172.094 174.600 0.040 0.000 1.141 40 S CA -1.073 57.150 58.200 0.038 0.000 0.843 40 S CB 1.750 64.967 63.200 0.029 0.000 1.122 40 S HN 0.514 nan 8.310 nan 0.000 0.468 41 P HA 0.102 nan 4.420 nan 0.000 0.217 41 P C 1.593 178.910 177.300 0.028 0.000 1.150 41 P CA 1.482 64.600 63.100 0.030 0.000 0.832 41 P CB -0.265 31.451 31.700 0.026 0.000 0.787 42 G N 0.078 108.895 108.800 0.028 0.000 2.395 42 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.214 42 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.214 42 G C 1.424 176.341 174.900 0.029 0.000 1.177 42 G CA 0.482 45.597 45.100 0.026 0.000 0.794 42 G HN 0.243 nan 8.290 nan 0.000 0.532 43 K N 0.043 120.462 120.400 0.032 0.000 2.361 43 K HA 0.307 4.627 4.320 -0.001 0.000 0.196 43 K C 1.497 178.123 176.600 0.044 0.000 1.039 43 K CA 0.357 56.666 56.287 0.036 0.000 1.001 43 K CB 0.287 32.807 32.500 0.034 0.000 0.795 43 K HN 0.433 nan 8.250 nan 0.000 0.495 44 G N 1.629 110.457 108.800 0.045 0.000 2.553 44 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.242 44 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.242 44 G C -0.666 174.279 174.900 0.076 0.000 1.277 44 G CA -0.657 44.476 45.100 0.055 0.000 0.910 44 G HN 0.113 nan 8.290 nan 0.000 0.576 45 L N 1.323 122.603 121.223 0.096 0.000 2.292 45 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 45 L C 0.372 177.331 176.870 0.148 0.000 1.065 45 L CA -0.142 54.783 54.840 0.142 0.000 0.806 45 L CB 1.233 43.392 42.059 0.167 0.000 1.175 45 L HN 0.604 nan 8.230 nan 0.000 0.431 46 E N 2.553 122.849 120.200 0.161 0.000 2.263 46 E HA 0.121 4.470 4.350 -0.001 0.000 0.268 46 E C -1.690 175.051 176.600 0.235 0.000 0.884 46 E CA -0.724 55.779 56.400 0.172 0.000 0.766 46 E CB 1.953 31.713 29.700 0.100 0.000 1.196 46 E HN 0.420 nan 8.360 nan 0.000 0.416 47 W N 5.244 126.602 121.300 0.096 0.000 2.311 47 W HA 0.204 4.863 4.660 -0.001 0.000 0.310 47 W C -0.179 176.407 176.519 0.112 0.000 1.274 47 W CA -0.075 57.336 57.345 0.110 0.000 1.215 47 W CB 0.487 30.007 29.460 0.101 0.000 1.227 47 W HN 0.631 nan 8.180 nan 0.000 0.523 48 L N 5.480 126.468 121.223 -0.391 0.000 2.316 48 L HA 0.503 4.842 4.340 -0.001 0.000 0.207 48 L C 1.297 177.773 176.870 -0.657 0.000 1.070 48 L CA 0.597 55.236 54.840 -0.334 0.000 0.820 48 L CB -0.613 41.379 42.059 -0.112 0.000 0.992 48 L HN 0.649 nan 8.230 nan 0.000 0.466 49 G N 0.107 108.116 108.800 -1.319 0.000 2.317 49 G HA2 0.472 4.431 3.960 -0.001 0.000 0.293 49 G HA3 0.472 4.431 3.960 -0.001 0.000 0.293 49 G C -1.617 172.737 174.900 -0.910 0.000 1.287 49 G CA -0.199 44.176 45.100 -1.208 0.000 0.850 49 G HN -0.007 nan 8.290 nan 0.000 0.515 50 M N -1.308 117.999 119.600 -0.488 0.000 2.755 50 M HA 0.764 5.244 4.480 -0.001 0.000 0.276 50 M C -2.206 173.936 176.300 -0.264 0.000 1.129 50 M CA -0.970 54.104 55.300 -0.376 0.000 0.832 50 M CB 2.158 34.381 32.600 -0.630 0.000 1.700 50 M HN 0.987 nan 8.290 nan 0.000 0.518 51 I N 2.094 122.543 120.570 -0.203 0.000 2.439 51 I HA 0.590 4.760 4.170 -0.001 0.000 0.285 51 I C -1.460 174.630 176.117 -0.043 0.000 1.021 51 I CA -0.246 61.020 61.300 -0.057 0.000 1.091 51 I CB 1.167 39.173 38.000 0.009 0.000 1.242 51 I HN 0.878 nan 8.210 nan 0.000 0.439 52 W N 5.147 126.443 121.300 -0.008 0.000 2.112 52 W HA 0.347 5.006 4.660 -0.002 0.000 0.349 52 W C 1.727 178.267 176.519 0.035 0.000 1.289 52 W CA 0.657 58.015 57.345 0.021 0.000 1.256 52 W CB 0.407 29.879 29.460 0.020 0.000 1.148 52 W HN 0.686 nan 8.180 nan 0.000 0.590 53 G N 1.140 110.128 108.800 0.312 0.000 2.513 53 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.219 53 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.219 53 G C 0.845 175.851 174.900 0.176 0.000 1.160 53 G CA 0.891 46.115 45.100 0.207 0.000 0.767 53 G HN 0.719 nan 8.290 nan 0.000 0.571 54 G N -0.800 108.115 108.800 0.192 0.000 2.857 54 G HA2 0.495 4.454 3.960 -0.001 0.000 0.326 54 G HA3 0.495 4.454 3.960 -0.001 0.000 0.326 54 G C 1.215 176.190 174.900 0.126 0.000 0.950 54 G CA 0.329 45.503 45.100 0.122 0.000 1.400 54 G HN 1.091 nan 8.290 nan 0.000 0.473 55 G N 2.349 111.223 108.800 0.124 0.000 3.306 55 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.227 55 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.227 55 G C 1.233 176.215 174.900 0.137 0.000 1.373 55 G CA 0.984 46.153 45.100 0.115 0.000 1.260 55 G HN 1.120 nan 8.290 nan 0.000 0.633 56 S N 0.875 116.664 115.700 0.148 0.000 2.642 56 S HA 0.296 4.766 4.470 -0.001 0.000 0.308 56 S C 0.338 175.094 174.600 0.260 0.000 1.255 56 S CA 0.665 58.968 58.200 0.172 0.000 1.057 56 S CB 0.350 63.590 63.200 0.067 0.000 0.785 56 S HN 0.523 nan 8.310 nan 0.000 0.500 57 I N 2.902 123.548 120.570 0.127 0.000 2.509 57 I HA 0.418 4.588 4.170 -0.001 0.000 0.293 57 I C 0.028 176.092 176.117 -0.089 0.000 1.020 57 I CA -0.402 60.882 61.300 -0.027 0.000 1.088 57 I CB 1.889 39.796 38.000 -0.154 0.000 1.267 57 I HN 0.532 nan 8.210 nan 0.000 0.430 58 E N 4.818 124.927 120.200 -0.153 0.000 2.266 58 E HA 0.560 4.909 4.350 -0.001 0.000 0.268 58 E C -1.727 174.729 176.600 -0.239 0.000 0.879 58 E CA -0.792 55.595 56.400 -0.021 0.000 0.762 58 E CB 2.690 32.562 29.700 0.287 0.000 1.199 58 E HN 0.342 nan 8.360 nan 0.000 0.422 59 Y N 0.237 120.618 120.300 0.135 0.000 2.630 59 Y HA 0.240 4.790 4.550 -0.001 0.000 0.337 59 Y C 0.444 176.445 175.900 0.169 0.000 1.051 59 Y CA -1.124 56.994 58.100 0.029 0.000 1.121 59 Y CB 1.124 39.599 38.460 0.025 0.000 1.299 59 Y HN 0.409 nan 8.280 nan 0.000 0.498 60 N N 3.503 122.382 118.700 0.299 0.000 2.497 60 N HA 0.082 4.822 4.740 -0.001 0.000 0.271 60 N C -1.833 173.817 175.510 0.233 0.000 1.142 60 N CA -1.579 51.668 53.050 0.329 0.000 0.965 60 N CB 1.318 39.944 38.487 0.233 0.000 1.077 60 N HN 0.350 nan 8.380 nan 0.000 0.462 61 P HA -0.141 nan 4.420 nan 0.000 0.221 61 P C 0.708 178.061 177.300 0.089 0.000 1.145 61 P CA 1.006 64.189 63.100 0.137 0.000 0.795 61 P CB 0.314 32.087 31.700 0.122 0.000 0.775 62 A N 0.910 123.784 122.820 0.090 0.000 1.832 62 A HA -0.060 4.259 4.320 -0.001 0.000 0.214 62 A C 2.315 179.917 177.584 0.030 0.000 1.242 62 A CA 1.173 53.244 52.037 0.057 0.000 0.603 62 A CB -1.499 17.538 19.000 0.063 0.000 0.902 62 A HN 0.140 nan 8.150 nan 0.000 0.455 63 L N 0.027 121.269 121.223 0.032 0.000 2.456 63 L HA -0.094 4.245 4.340 -0.001 0.000 0.224 63 L C 2.249 179.075 176.870 -0.072 0.000 1.148 63 L CA 1.303 56.139 54.840 -0.007 0.000 0.825 63 L CB -0.589 41.476 42.059 0.009 0.000 0.937 63 L HN 0.482 nan 8.230 nan 0.000 0.450 64 K N 1.067 121.427 120.400 -0.067 0.000 2.189 64 K HA -0.288 4.031 4.320 -0.001 0.000 0.207 64 K C 2.284 178.713 176.600 -0.284 0.000 1.046 64 K CA 2.011 58.171 56.287 -0.212 0.000 0.928 64 K CB -0.080 32.389 32.500 -0.051 0.000 0.720 64 K HN 0.511 nan 8.250 nan 0.000 0.458 65 S N -0.349 115.261 115.700 -0.148 0.000 2.436 65 S HA -0.044 4.426 4.470 -0.001 0.000 0.228 65 S C 1.656 176.177 174.600 -0.133 0.000 1.014 65 S CA 0.465 58.590 58.200 -0.126 0.000 0.950 65 S CB -0.017 63.142 63.200 -0.067 0.000 0.784 65 S HN 0.359 nan 8.310 nan 0.000 0.504 66 R N 0.039 120.462 120.500 -0.128 0.000 2.334 66 R HA 0.465 4.805 4.340 -0.001 0.000 0.212 66 R C -0.097 176.119 176.300 -0.141 0.000 0.897 66 R CA -0.062 55.973 56.100 -0.108 0.000 1.056 66 R CB 0.090 30.348 30.300 -0.070 0.000 1.046 66 R HN 0.345 nan 8.270 nan 0.000 0.513 67 L N -0.071 121.015 121.223 -0.228 0.000 2.360 67 L HA 0.425 4.764 4.340 -0.001 0.000 0.271 67 L C -0.057 176.617 176.870 -0.327 0.000 1.057 67 L CA -0.648 54.039 54.840 -0.254 0.000 0.803 67 L CB 1.876 43.790 42.059 -0.241 0.000 1.207 67 L HN -0.095 nan 8.230 nan 0.000 0.445 68 S N 2.528 118.201 115.700 -0.046 0.000 2.603 68 S HA 0.656 5.125 4.470 -0.001 0.000 0.274 68 S C -1.156 173.590 174.600 0.244 0.000 1.168 68 S CA -0.497 57.784 58.200 0.135 0.000 0.963 68 S CB 0.837 64.055 63.200 0.031 0.000 1.078 68 S HN 0.440 nan 8.310 nan 0.000 0.477 69 I N 3.917 124.701 120.570 0.357 0.000 2.545 69 I HA 0.636 4.805 4.170 -0.001 0.000 0.292 69 I C -0.098 176.149 176.117 0.216 0.000 1.040 69 I CA -0.429 61.010 61.300 0.232 0.000 1.068 69 I CB 2.335 40.416 38.000 0.135 0.000 1.251 69 I HN 0.775 nan 8.210 nan 0.000 0.424 70 S N 4.984 120.854 115.700 0.284 0.000 2.688 70 S HA 0.821 5.291 4.470 -0.001 0.000 0.275 70 S C -1.153 173.664 174.600 0.362 0.000 1.175 70 S CA -0.878 57.492 58.200 0.282 0.000 0.818 70 S CB 2.740 66.091 63.200 0.252 0.000 1.157 70 S HN 0.759 nan 8.310 nan 0.000 0.482 71 K N -0.575 120.017 120.400 0.320 0.000 2.571 71 K HA 0.686 5.005 4.320 -0.001 0.000 0.289 71 K C -2.377 174.381 176.600 0.263 0.000 1.028 71 K CA -0.758 55.677 56.287 0.246 0.000 0.895 71 K CB 1.638 34.188 32.500 0.084 0.000 1.534 71 K HN 0.494 nan 8.250 nan 0.000 0.421 72 D N 0.459 120.975 120.400 0.193 0.000 2.336 72 D HA 0.263 4.902 4.640 -0.001 0.000 0.248 72 D C -0.388 175.959 176.300 0.078 0.000 1.326 72 D CA -0.423 53.678 54.000 0.169 0.000 0.973 72 D CB 0.944 41.903 40.800 0.266 0.000 1.255 72 D HN 0.607 nan 8.370 nan 0.000 0.558 73 N N 0.802 119.540 118.700 0.063 0.000 2.272 73 N HA -0.158 4.581 4.740 -0.001 0.000 0.185 73 N C 1.712 177.240 175.510 0.030 0.000 1.014 73 N CA 1.187 54.260 53.050 0.038 0.000 0.870 73 N CB 0.141 38.656 38.487 0.046 0.000 0.975 73 N HN 0.495 nan 8.380 nan 0.000 0.433 74 S N 0.421 116.146 115.700 0.041 0.000 2.402 74 S HA 0.013 4.482 4.470 -0.001 0.000 0.229 74 S C 1.569 176.185 174.600 0.026 0.000 1.021 74 S CA 0.738 58.958 58.200 0.033 0.000 0.974 74 S CB -0.037 63.185 63.200 0.037 0.000 0.800 74 S HN 0.243 nan 8.310 nan 0.000 0.484 75 K N 0.694 121.115 120.400 0.036 0.000 2.353 75 K HA 0.312 4.631 4.320 -0.001 0.000 0.195 75 K C -0.132 176.462 176.600 -0.011 0.000 1.031 75 K CA 0.302 56.605 56.287 0.027 0.000 1.079 75 K CB 0.293 32.835 32.500 0.070 0.000 0.857 75 K HN 0.240 nan 8.250 nan 0.000 0.535 76 S N 1.911 117.596 115.700 -0.026 0.000 3.706 76 S HA -0.161 4.308 4.470 -0.001 0.000 0.363 76 S C -0.656 173.871 174.600 -0.123 0.000 0.999 76 S CA 0.739 58.896 58.200 -0.072 0.000 1.143 76 S CB -1.080 62.070 63.200 -0.082 0.000 0.902 76 S HN 0.416 nan 8.310 nan 0.000 0.476 77 Q N -0.751 118.959 119.800 -0.150 0.000 2.394 77 Q HA 0.773 5.112 4.340 -0.001 0.000 0.273 77 Q C -0.773 174.916 176.000 -0.518 0.000 1.089 77 Q CA -0.887 54.716 55.803 -0.334 0.000 0.812 77 Q CB 1.661 30.190 28.738 -0.349 0.000 1.353 77 Q HN 0.347 nan 8.270 nan 0.000 0.438 78 I N 0.926 121.130 120.570 -0.611 0.000 2.646 78 I HA 0.492 4.661 4.170 -0.001 0.000 0.299 78 I C -1.071 174.773 176.117 -0.453 0.000 1.036 78 I CA -0.387 60.668 61.300 -0.409 0.000 1.074 78 I CB 1.283 39.148 38.000 -0.224 0.000 1.258 78 I HN 0.406 nan 8.210 nan 0.000 0.430 79 F N 5.193 125.358 119.950 0.359 0.000 2.551 79 F HA 0.700 5.226 4.527 -0.001 0.000 0.316 79 F C -0.640 175.195 175.800 0.058 0.000 1.089 79 F CA -0.846 57.291 58.000 0.228 0.000 0.915 79 F CB 1.797 40.852 39.000 0.092 0.000 1.186 79 F HN 0.143 nan 8.300 nan 0.000 0.456 80 L N 3.664 124.782 121.223 -0.174 0.000 2.376 80 L HA 0.694 5.033 4.340 -0.001 0.000 0.275 80 L C -1.114 175.588 176.870 -0.281 0.000 0.987 80 L CA -0.595 53.905 54.840 -0.565 0.000 0.828 80 L CB 1.288 42.457 42.059 -1.483 0.000 1.249 80 L HN 0.566 nan 8.230 nan 0.000 0.409 81 K N 4.929 125.230 120.400 -0.166 0.000 2.378 81 K HA 0.901 5.220 4.320 -0.001 0.000 0.252 81 K C -2.043 174.484 176.600 -0.122 0.000 0.931 81 K CA -0.331 55.881 56.287 -0.125 0.000 0.794 81 K CB 1.307 33.764 32.500 -0.073 0.000 1.181 81 K HN 0.655 nan 8.250 nan 0.000 0.425 82 L N 3.477 124.682 121.223 -0.030 0.000 2.643 82 L HA 0.367 4.706 4.340 -0.001 0.000 0.256 82 L C -1.382 175.480 176.870 -0.012 0.000 0.931 82 L CA -0.726 54.100 54.840 -0.023 0.000 0.895 82 L CB 2.412 44.449 42.059 -0.037 0.000 1.430 82 L HN 0.785 nan 8.230 nan 0.000 0.419 83 Q N -0.750 119.050 119.800 -0.001 0.000 2.423 83 Q HA 0.353 4.692 4.340 -0.001 0.000 0.278 83 Q C 0.282 176.289 176.000 0.010 0.000 1.097 83 Q CA -0.499 55.306 55.803 0.003 0.000 0.809 83 Q CB 2.135 30.877 28.738 0.007 0.000 1.391 83 Q HN 0.697 nan 8.270 nan 0.000 0.428 84 T N -2.550 112.010 114.554 0.009 0.000 3.118 84 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 84 T C 0.734 175.449 174.700 0.024 0.000 1.166 84 T CA 1.602 63.710 62.100 0.014 0.000 1.073 84 T CB -0.128 68.746 68.868 0.010 0.000 0.884 84 T HN 0.563 nan 8.240 nan 0.000 0.550 85 D N 1.361 121.777 120.400 0.027 0.000 2.249 85 D HA -0.030 4.609 4.640 -0.001 0.000 0.205 85 D C 1.379 177.710 176.300 0.050 0.000 0.962 85 D CA 0.576 54.596 54.000 0.034 0.000 0.860 85 D CB -0.179 40.638 40.800 0.028 0.000 0.955 85 D HN 0.424 nan 8.370 nan 0.000 0.505 86 D N 0.158 120.595 120.400 0.062 0.000 2.378 86 D HA -0.022 4.617 4.640 -0.001 0.000 0.227 86 D C 0.169 176.573 176.300 0.173 0.000 1.012 86 D CA 0.240 54.308 54.000 0.112 0.000 0.905 86 D CB -0.006 40.853 40.800 0.099 0.000 0.895 86 D HN -0.033 nan 8.370 nan 0.000 0.532 87 S N 0.485 116.253 115.700 0.113 0.000 2.525 87 S HA 0.417 4.886 4.470 -0.001 0.000 0.285 87 S C 0.380 175.075 174.600 0.158 0.000 1.283 87 S CA -0.227 58.048 58.200 0.124 0.000 1.072 87 S CB 1.110 64.349 63.200 0.065 0.000 0.867 87 S HN 0.364 nan 8.310 nan 0.000 0.492 88 A N 2.860 125.834 122.820 0.256 0.000 2.467 88 A HA 0.714 5.034 4.320 -0.001 0.000 0.301 88 A C -1.399 176.305 177.584 0.200 0.000 1.126 88 A CA -0.864 51.261 52.037 0.147 0.000 0.632 88 A CB 0.772 19.727 19.000 -0.075 0.000 1.331 88 A HN 0.636 nan 8.150 nan 0.000 0.482 89 M N 1.301 120.918 119.600 0.028 0.000 2.061 89 M HA 0.645 5.124 4.480 -0.001 0.000 0.346 89 M C -1.984 174.188 176.300 -0.213 0.000 1.112 89 M CA -0.331 54.927 55.300 -0.070 0.000 1.021 89 M CB -0.197 32.317 32.600 -0.144 0.000 1.530 89 M HN 0.469 nan 8.290 nan 0.000 0.437 90 Y N 4.603 124.766 120.300 -0.228 0.000 2.310 90 Y HA 0.547 5.096 4.550 -0.001 0.000 0.326 90 Y C -1.014 174.824 175.900 -0.103 0.000 1.151 90 Y CA -0.026 58.034 58.100 -0.068 0.000 1.195 90 Y CB 0.841 39.306 38.460 0.008 0.000 1.210 90 Y HN 0.568 nan 8.280 nan 0.000 0.483 91 Y N 0.480 120.990 120.300 0.351 0.000 2.524 91 Y HA 0.551 5.100 4.550 -0.001 0.000 0.347 91 Y C -0.430 175.448 175.900 -0.038 0.000 1.005 91 Y CA -1.633 56.584 58.100 0.194 0.000 1.025 91 Y CB 1.482 40.043 38.460 0.168 0.000 1.275 91 Y HN 0.706 nan 8.280 nan 0.000 0.460 92 c N 0.520 118.994 118.600 -0.210 0.000 2.435 92 c HA 1.002 5.572 4.570 -0.001 0.000 0.333 92 c C -0.642 173.045 174.090 -0.672 0.000 1.202 92 c CA -1.095 54.769 56.329 -0.775 0.000 1.830 92 c CB 0.492 42.299 42.510 -1.173 0.000 2.326 92 c HN 0.569 nan 8.230 nan 0.000 0.507 93 V N 2.843 122.306 119.914 -0.750 0.000 2.686 93 V HA 0.735 4.855 4.120 -0.001 0.000 0.306 93 V C 0.056 175.718 176.094 -0.721 0.000 1.065 93 V CA -0.121 61.656 62.300 -0.873 0.000 0.894 93 V CB 1.833 32.884 31.823 -1.288 0.000 1.004 93 V HN 1.186 nan 8.190 nan 0.000 0.424 94 S N 3.496 118.791 115.700 -0.675 0.000 2.568 94 S HA 0.885 5.354 4.470 -0.001 0.000 0.302 94 S C -1.428 172.728 174.600 -0.741 0.000 1.082 94 S CA -0.639 57.271 58.200 -0.483 0.000 1.009 94 S CB 1.756 64.813 63.200 -0.239 0.000 1.069 94 S HN 0.495 nan 8.310 nan 0.000 0.500 95 Y N -0.173 119.973 120.300 -0.256 0.000 2.477 95 Y HA 0.800 5.349 4.550 -0.002 0.000 0.347 95 Y C 0.682 176.317 175.900 -0.442 0.000 0.981 95 Y CA -0.041 57.708 58.100 -0.585 0.000 1.033 95 Y CB 2.628 40.611 38.460 -0.794 0.000 1.245 95 Y HN 1.332 nan 8.280 nan 0.000 0.455 96 G N 0.692 109.115 108.800 -0.628 0.000 2.328 96 G HA2 0.355 4.314 3.960 -0.001 0.000 0.299 96 G HA3 0.355 4.314 3.960 -0.001 0.000 0.299 96 G C -2.408 172.168 174.900 -0.540 0.000 1.435 96 G CA -1.050 43.579 45.100 -0.785 0.000 0.865 96 G HN 0.339 nan 8.290 nan 0.000 0.601 97 Y N -0.571 119.619 120.300 -0.185 0.000 2.568 97 Y HA 0.679 5.229 4.550 -0.001 0.000 0.327 97 Y C 1.431 177.349 175.900 0.030 0.000 1.163 97 Y CA 0.346 58.483 58.100 0.062 0.000 1.219 97 Y CB 2.012 40.524 38.460 0.086 0.000 1.308 97 Y HN 1.785 nan 8.280 nan 0.000 0.503 98 G N -0.697 108.285 108.800 0.304 0.000 2.238 98 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 98 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 98 G C 0.895 175.954 174.900 0.266 0.000 0.996 98 G CA 0.225 45.468 45.100 0.237 0.000 0.632 98 G HN 1.202 nan 8.290 nan 0.000 0.503 99 G N -0.349 108.668 108.800 0.361 0.000 2.724 99 G HA2 0.393 4.352 3.960 -0.001 0.000 0.217 99 G HA3 0.393 4.352 3.960 -0.001 0.000 0.217 99 G C 1.292 176.352 174.900 0.266 0.000 1.251 99 G CA 1.312 46.623 45.100 0.351 0.000 0.867 99 G HN 0.704 nan 8.290 nan 0.000 0.590 100 F N 1.622 121.421 119.950 -0.252 0.000 2.637 100 F HA 0.377 4.903 4.527 -0.001 0.000 0.284 100 F C 0.761 176.393 175.800 -0.279 0.000 1.105 100 F CA 0.335 58.214 58.000 -0.201 0.000 1.356 100 F CB 0.538 39.448 39.000 -0.150 0.000 1.096 100 F HN 0.204 nan 8.300 nan 0.000 0.616 101 S N -0.560 114.836 115.700 -0.505 0.000 2.526 101 S HA 0.627 5.097 4.470 -0.001 0.000 0.293 101 S C -1.671 172.405 174.600 -0.873 0.000 1.092 101 S CA -0.357 57.396 58.200 -0.746 0.000 0.980 101 S CB 1.592 64.496 63.200 -0.493 0.000 1.048 101 S HN 0.096 nan 8.310 nan 0.000 0.483 102 Y N 1.075 121.153 120.300 -0.371 0.000 2.327 102 Y HA 0.449 4.998 4.550 -0.001 0.000 0.325 102 Y C -0.851 174.882 175.900 -0.280 0.000 0.999 102 Y CA -0.892 57.058 58.100 -0.249 0.000 1.195 102 Y CB 1.164 39.464 38.460 -0.267 0.000 1.132 102 Y HN 0.810 nan 8.280 nan 0.000 0.455 103 W N 5.075 126.262 121.300 -0.187 0.000 2.291 103 W HA 0.549 5.208 4.660 -0.002 0.000 0.312 103 W C 0.396 176.831 176.519 -0.140 0.000 1.061 103 W CA -0.956 56.250 57.345 -0.232 0.000 1.296 103 W CB 1.317 30.613 29.460 -0.274 0.000 1.223 103 W HN 0.739 nan 8.180 nan 0.000 0.421 104 G N 3.454 112.267 108.800 0.021 0.000 2.680 104 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.274 104 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.274 104 G C 0.578 175.682 174.900 0.341 0.000 1.292 104 G CA -0.002 45.181 45.100 0.139 0.000 1.007 104 G HN 0.686 nan 8.290 nan 0.000 0.578 105 Q N -0.381 119.584 119.800 0.275 0.000 2.123 105 Q HA 0.278 4.617 4.340 -0.001 0.000 0.199 105 Q C 1.335 177.589 176.000 0.423 0.000 0.966 105 Q CA 0.814 56.785 55.803 0.280 0.000 0.845 105 Q CB -0.012 28.816 28.738 0.150 0.000 0.907 105 Q HN 1.124 nan 8.270 nan 0.000 0.439 106 G N -0.099 108.924 108.800 0.371 0.000 2.619 106 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.686 106 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.686 106 G C -0.890 173.978 174.900 -0.054 0.000 1.256 106 G CA -0.377 44.643 45.100 -0.133 0.000 0.826 106 G HN 0.040 nan 8.290 nan 0.000 0.619 107 T N -0.004 114.481 114.554 -0.116 0.000 3.172 107 T HA 0.517 4.866 4.350 -0.001 0.000 0.320 107 T C -0.812 173.885 174.700 -0.005 0.000 1.085 107 T CA -0.393 61.699 62.100 -0.014 0.000 1.052 107 T CB 1.133 70.022 68.868 0.034 0.000 1.107 107 T HN 1.313 nan 8.240 nan 0.000 0.458 108 L N 5.915 127.135 121.223 -0.005 0.000 2.331 108 L HA 0.689 5.028 4.340 -0.001 0.000 0.278 108 L C -0.703 176.165 176.870 -0.003 0.000 1.106 108 L CA 0.107 54.957 54.840 0.016 0.000 0.824 108 L CB 1.085 43.150 42.059 0.009 0.000 1.142 108 L HN 0.485 nan 8.230 nan 0.000 0.443 109 V N 4.191 124.116 119.914 0.019 0.000 2.407 109 V HA 0.431 4.550 4.120 -0.001 0.000 0.291 109 V C -0.234 175.861 176.094 0.003 0.000 1.018 109 V CA -0.476 61.785 62.300 -0.065 0.000 0.842 109 V CB 1.800 33.467 31.823 -0.259 0.000 0.996 109 V HN 0.809 nan 8.190 nan 0.000 0.426 110 T N 4.594 119.139 114.554 -0.016 0.000 2.963 110 T HA 0.312 4.661 4.350 -0.001 0.000 0.343 110 T C -0.187 174.506 174.700 -0.013 0.000 1.146 110 T CA -0.282 61.818 62.100 0.000 0.000 1.016 110 T CB 0.975 69.844 68.868 0.001 0.000 1.046 110 T HN 0.319 nan 8.240 nan 0.000 0.496 111 V N 4.679 124.589 119.914 -0.007 0.000 2.370 111 V HA 0.475 4.595 4.120 -0.001 0.000 0.257 111 V C 0.559 176.650 176.094 -0.006 0.000 1.064 111 V CA -0.292 61.999 62.300 -0.014 0.000 0.975 111 V CB -0.555 31.262 31.823 -0.009 0.000 1.067 111 V HN 1.000 nan 8.190 nan 0.000 0.485 112 S N 0.000 115.694 115.700 -0.010 0.000 2.498 112 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 112 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 112 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517