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 2e27_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LARPGASVKL ScKASGYTFT TYWMQWVRQR PGQGLEWIGA DATA SEQUENCE IYGNGDTRYS QKFKGKATLT ADTSSSTASM QLASEDSAVY YcARXXXXSD DATA SEQUENCE DYWGQGTSVT VSSXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SSLXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE YGG 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 0.000 175.955 176.000 -0.076 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 V N 2.621 122.441 119.914 -0.156 0.000 2.572 2 V HA 0.218 4.201 4.120 -0.229 0.000 0.291 2 V C -0.068 175.852 176.094 -0.289 0.000 1.039 2 V CA 0.607 62.696 62.300 -0.352 0.000 1.055 2 V CB 1.070 32.310 31.823 -0.971 0.000 0.969 2 V HN 0.189 nan 8.190 nan 0.000 0.482 3 Q N 3.146 122.839 119.800 -0.178 0.000 2.435 3 Q HA 0.599 4.801 4.340 -0.229 0.000 0.282 3 Q C -1.949 174.050 176.000 -0.001 0.000 1.020 3 Q CA -0.938 54.834 55.803 -0.051 0.000 0.820 3 Q CB 2.693 31.422 28.738 -0.016 0.000 1.436 3 Q HN 0.517 nan 8.270 nan 0.000 0.395 4 L N 2.112 123.365 121.223 0.051 0.000 2.319 4 L HA 0.451 4.654 4.340 -0.229 0.000 0.281 4 L C -1.191 175.704 176.870 0.041 0.000 1.005 4 L CA -0.011 54.859 54.840 0.051 0.000 0.828 4 L CB 1.453 43.549 42.059 0.061 0.000 1.227 4 L HN 0.436 nan 8.230 nan 0.000 0.415 5 L N 3.321 124.553 121.223 0.016 0.000 2.255 5 L HA 0.441 4.643 4.340 -0.229 0.000 0.289 5 L C 0.361 177.254 176.870 0.038 0.000 1.046 5 L CA -0.264 54.590 54.840 0.023 0.000 0.816 5 L CB 1.004 43.063 42.059 0.000 0.000 1.197 5 L HN 0.594 nan 8.230 nan 0.000 0.427 6 E N 2.085 122.321 120.200 0.060 0.000 2.277 6 E HA 0.307 4.519 4.350 -0.229 0.000 0.274 6 E C -0.126 176.524 176.600 0.083 0.000 1.022 6 E CA -0.584 55.868 56.400 0.086 0.000 0.853 6 E CB 1.298 31.057 29.700 0.099 0.000 1.086 6 E HN 0.651 nan 8.360 nan 0.000 0.397 7 S N 2.045 117.807 115.700 0.104 0.000 2.608 7 S HA 0.354 4.686 4.470 -0.229 0.000 0.261 7 S C 0.727 175.364 174.600 0.062 0.000 1.314 7 S CA -0.512 57.732 58.200 0.074 0.000 0.992 7 S CB 1.106 64.350 63.200 0.073 0.000 0.935 7 S HN 0.601 nan 8.310 nan 0.000 0.564 8 G N -0.252 108.573 108.800 0.041 0.000 2.651 8 G HA2 0.504 4.326 3.960 -0.229 0.000 0.260 8 G HA3 0.504 4.326 3.960 -0.229 0.000 0.260 8 G C 0.235 175.155 174.900 0.034 0.000 1.216 8 G CA -0.496 44.625 45.100 0.034 0.000 0.913 8 G HN 1.223 nan 8.290 nan 0.000 0.535 9 A N -0.240 122.598 122.820 0.031 0.000 2.466 9 A HA 0.507 4.689 4.320 -0.229 0.000 0.238 9 A C 0.327 177.925 177.584 0.024 0.000 1.074 9 A CA 0.128 52.185 52.037 0.033 0.000 0.774 9 A CB 0.260 19.278 19.000 0.030 0.000 1.015 9 A HN 0.575 nan 8.150 nan 0.000 0.498 10 E N -0.164 120.051 120.200 0.025 0.000 2.312 10 E HA 0.562 4.774 4.350 -0.229 0.000 0.267 10 E C -1.670 174.941 176.600 0.018 0.000 0.894 10 E CA -0.752 55.655 56.400 0.012 0.000 0.773 10 E CB 2.188 31.883 29.700 -0.007 0.000 1.241 10 E HN 0.469 nan 8.360 nan 0.000 0.432 11 L N 1.055 122.284 121.223 0.010 0.000 2.409 11 L HA 0.759 4.962 4.340 -0.229 0.000 0.272 11 L C -1.606 175.267 176.870 0.005 0.000 0.980 11 L CA -0.336 54.512 54.840 0.013 0.000 0.826 11 L CB 1.590 43.657 42.059 0.013 0.000 1.268 11 L HN 0.654 nan 8.230 nan 0.000 0.407 12 A N 4.728 127.552 122.820 0.007 0.000 2.556 12 A HA 0.886 5.068 4.320 -0.229 0.000 0.294 12 A C -0.915 176.672 177.584 0.004 0.000 1.091 12 A CA -0.861 51.176 52.037 0.001 0.000 0.704 12 A CB 1.498 20.493 19.000 -0.008 0.000 1.300 12 A HN 0.716 nan 8.150 nan 0.000 0.406 13 R N 0.387 120.888 120.500 0.001 0.000 2.532 13 R HA 0.490 4.692 4.340 -0.229 0.000 0.272 13 R C -2.595 173.706 176.300 0.001 0.000 1.032 13 R CA -1.726 54.375 56.100 0.002 0.000 1.089 13 R CB 0.402 30.702 30.300 -0.000 0.000 1.098 13 R HN 0.401 nan 8.270 nan 0.000 0.526 14 P HA -0.046 nan 4.420 nan 0.000 0.264 14 P C 0.464 177.762 177.300 -0.003 0.000 1.183 14 P CA 1.110 64.212 63.100 0.002 0.000 0.763 14 P CB 0.577 32.279 31.700 0.003 0.000 0.807 15 G N 1.365 110.162 108.800 -0.005 0.000 2.241 15 G HA2 -0.200 3.622 3.960 -0.229 0.000 0.244 15 G HA3 -0.200 3.622 3.960 -0.229 0.000 0.244 15 G C 0.547 175.439 174.900 -0.013 0.000 0.998 15 G CA 0.115 45.209 45.100 -0.009 0.000 0.621 15 G HN 0.842 nan 8.290 nan 0.000 0.519 16 A N -0.409 122.403 122.820 -0.013 0.000 2.251 16 A HA 0.870 5.052 4.320 -0.229 0.000 0.278 16 A C 0.702 178.270 177.584 -0.026 0.000 1.206 16 A CA 1.027 53.053 52.037 -0.018 0.000 0.822 16 A CB 0.988 19.979 19.000 -0.016 0.000 1.187 16 A HN 1.735 nan 8.150 nan 0.000 0.504 17 S N -2.094 113.586 115.700 -0.034 0.000 2.569 17 S HA 0.677 5.010 4.470 -0.229 0.000 0.280 17 S C -0.907 173.657 174.600 -0.059 0.000 1.111 17 S CA 0.079 58.249 58.200 -0.049 0.000 0.887 17 S CB 1.295 64.465 63.200 -0.050 0.000 1.095 17 S HN 1.971 nan 8.310 nan 0.000 0.476 18 V N 0.952 120.815 119.914 -0.086 0.000 3.078 18 V HA 0.793 4.775 4.120 -0.229 0.000 0.311 18 V C -1.124 174.891 176.094 -0.131 0.000 1.138 18 V CA -0.963 61.280 62.300 -0.095 0.000 1.007 18 V CB 1.822 33.585 31.823 -0.100 0.000 1.045 18 V HN 0.966 nan 8.190 nan 0.000 0.432 19 K N 2.574 122.903 120.400 -0.119 0.000 2.545 19 K HA 0.687 4.869 4.320 -0.229 0.000 0.252 19 K C -1.469 175.053 176.600 -0.130 0.000 0.948 19 K CA -0.681 55.520 56.287 -0.143 0.000 0.827 19 K CB 1.613 34.054 32.500 -0.100 0.000 1.128 19 K HN 0.861 nan 8.250 nan 0.000 0.429 20 L N 2.557 123.660 121.223 -0.199 0.000 2.360 20 L HA 0.524 4.726 4.340 -0.229 0.000 0.271 20 L C 0.126 176.991 176.870 -0.009 0.000 1.057 20 L CA -0.709 54.074 54.840 -0.096 0.000 0.803 20 L CB 1.703 43.696 42.059 -0.110 0.000 1.207 20 L HN 0.748 nan 8.230 nan 0.000 0.445 21 S N 0.125 115.931 115.700 0.176 0.000 2.627 21 S HA 0.669 5.001 4.470 -0.229 0.000 0.283 21 S C -1.132 173.665 174.600 0.329 0.000 1.127 21 S CA -0.833 57.523 58.200 0.259 0.000 0.863 21 S CB 2.047 65.317 63.200 0.116 0.000 1.121 21 S HN 0.715 nan 8.310 nan 0.000 0.479 22 c N 1.726 120.498 118.600 0.285 0.000 2.607 22 c HA 0.692 5.124 4.570 -0.229 0.000 0.350 22 c C -0.879 173.240 174.090 0.049 0.000 1.101 22 c CA -0.438 55.975 56.329 0.139 0.000 1.282 22 c CB 0.495 43.030 42.510 0.040 0.000 1.825 22 c HN 1.092 nan 8.230 nan 0.000 0.460 23 K N 4.479 124.866 120.400 -0.021 0.000 2.213 23 K HA 0.745 4.927 4.320 -0.229 0.000 0.270 23 K C -0.114 176.400 176.600 -0.143 0.000 1.002 23 K CA -0.133 56.075 56.287 -0.131 0.000 0.868 23 K CB 1.353 33.782 32.500 -0.118 0.000 1.093 23 K HN 0.861 nan 8.250 nan 0.000 0.454 24 A N 2.591 125.248 122.820 -0.271 0.000 2.310 24 A HA 0.463 4.646 4.320 -0.229 0.000 0.299 24 A C -0.725 176.689 177.584 -0.283 0.000 1.147 24 A CA -0.457 51.453 52.037 -0.210 0.000 0.818 24 A CB 1.254 20.121 19.000 -0.223 0.000 1.096 24 A HN 0.600 nan 8.150 nan 0.000 0.495 25 S N 0.419 116.005 115.700 -0.190 0.000 2.572 25 S HA 0.596 4.928 4.470 -0.229 0.000 0.274 25 S C 0.393 174.916 174.600 -0.128 0.000 1.150 25 S CA 0.640 58.736 58.200 -0.174 0.000 0.944 25 S CB 0.906 64.036 63.200 -0.118 0.000 1.071 25 S HN 2.542 nan 8.310 nan 0.000 0.479 26 G N 2.554 111.281 108.800 -0.123 0.000 2.201 26 G HA2 -0.125 3.697 3.960 -0.229 0.000 0.212 26 G HA3 -0.125 3.697 3.960 -0.229 0.000 0.212 26 G C -0.392 174.526 174.900 0.030 0.000 0.994 26 G CA 0.511 45.575 45.100 -0.060 0.000 0.644 26 G HN 1.708 nan 8.290 nan 0.000 0.508 27 Y N -1.049 119.197 120.300 -0.089 0.000 2.655 27 Y HA 0.750 5.162 4.550 -0.231 0.000 0.336 27 Y C -0.002 175.946 175.900 0.080 0.000 1.154 27 Y CA -0.862 57.226 58.100 -0.020 0.000 1.055 27 Y CB 0.488 38.893 38.460 -0.092 0.000 1.295 27 Y HN 0.072 nan 8.280 nan 0.000 0.465 28 T N 3.726 118.429 114.554 0.249 0.000 2.775 28 T HA 0.029 4.241 4.350 -0.229 0.000 0.281 28 T C 0.528 175.319 174.700 0.152 0.000 0.908 28 T CA 0.074 62.265 62.100 0.153 0.000 1.123 28 T CB -0.458 68.526 68.868 0.193 0.000 0.879 28 T HN 0.631 nan 8.240 nan 0.000 0.547 29 F N 3.863 123.636 119.950 -0.295 0.000 2.192 29 F HA -0.157 4.230 4.527 -0.233 0.000 0.301 29 F C 2.416 178.115 175.800 -0.168 0.000 1.079 29 F CA 1.711 59.536 58.000 -0.292 0.000 1.303 29 F CB -0.432 38.384 39.000 -0.307 0.000 1.024 29 F HN 0.571 nan 8.300 nan 0.000 0.494 30 T N -3.815 110.618 114.554 -0.202 0.000 3.169 30 T HA 0.056 4.269 4.350 -0.229 0.000 0.250 30 T C 1.153 175.519 174.700 -0.557 0.000 1.111 30 T CA 0.736 62.584 62.100 -0.420 0.000 1.010 30 T CB -0.868 67.871 68.868 -0.216 0.000 0.984 30 T HN 0.355 nan 8.240 nan 0.000 0.537 31 T N -2.006 112.272 114.554 -0.460 0.000 3.145 31 T HA 0.414 4.627 4.350 -0.229 0.000 0.281 31 T C -0.406 173.828 174.700 -0.777 0.000 1.003 31 T CA -0.616 61.150 62.100 -0.557 0.000 0.901 31 T CB -0.317 68.282 68.868 -0.448 0.000 1.112 31 T HN 0.423 nan 8.240 nan 0.000 0.535 32 Y N -0.849 119.268 120.300 -0.306 0.000 2.581 32 Y HA 0.619 5.031 4.550 -0.230 0.000 0.345 32 Y C -0.804 174.984 175.900 -0.186 0.000 1.036 32 Y CA -2.104 55.959 58.100 -0.062 0.000 1.042 32 Y CB 1.152 39.627 38.460 0.025 0.000 1.289 32 Y HN 0.098 nan 8.280 nan 0.000 0.471 33 W N 2.448 123.880 121.300 0.220 0.000 2.237 33 W HA 0.542 5.063 4.660 -0.232 0.000 0.335 33 W C -0.209 176.330 176.519 0.032 0.000 1.230 33 W CA -0.390 57.044 57.345 0.149 0.000 1.253 33 W CB 0.839 30.397 29.460 0.165 0.000 1.129 33 W HN 0.246 nan 8.180 nan 0.000 0.590 34 M N 3.058 122.818 119.600 0.268 0.000 2.181 34 M HA 0.309 4.651 4.480 -0.229 0.000 0.323 34 M C -0.930 175.436 176.300 0.111 0.000 1.004 34 M CA -0.505 54.856 55.300 0.101 0.000 0.941 34 M CB 1.105 33.752 32.600 0.079 0.000 1.579 34 M HN 0.317 nan 8.290 nan 0.000 0.427 35 Q N 3.207 122.966 119.800 -0.068 0.000 2.226 35 Q HA 0.481 4.684 4.340 -0.229 0.000 0.256 35 Q C -1.569 174.291 176.000 -0.233 0.000 0.962 35 Q CA 0.002 55.813 55.803 0.014 0.000 0.887 35 Q CB 1.583 30.321 28.738 -0.000 0.000 1.282 35 Q HN 0.867 nan 8.270 nan 0.000 0.449 36 W N 0.490 121.813 121.300 0.039 0.000 2.739 36 W HA 0.585 5.091 4.660 -0.257 0.000 0.331 36 W C -0.820 175.716 176.519 0.029 0.000 1.049 36 W CA -0.489 56.866 57.345 0.017 0.000 1.234 36 W CB 1.642 31.075 29.460 -0.046 0.000 1.404 36 W HN 0.184 nan 8.180 nan 0.000 0.477 37 V N 3.478 123.602 119.914 0.349 0.000 2.789 37 V HA 0.570 4.553 4.120 -0.229 0.000 0.311 37 V C -0.497 175.784 176.094 0.312 0.000 1.073 37 V CA -1.360 61.133 62.300 0.322 0.000 0.921 37 V CB 2.056 34.131 31.823 0.421 0.000 1.009 37 V HN 0.513 nan 8.190 nan 0.000 0.426 38 R N 2.510 123.101 120.500 0.152 0.000 2.664 38 R HA 0.695 4.897 4.340 -0.229 0.000 0.286 38 R C -0.967 175.358 176.300 0.042 0.000 0.967 38 R CA -0.579 55.489 56.100 -0.053 0.000 0.933 38 R CB 1.737 31.992 30.300 -0.075 0.000 1.146 38 R HN 0.812 nan 8.270 nan 0.000 0.468 39 Q N 3.689 123.460 119.800 -0.048 0.000 2.444 39 Q HA 0.286 4.489 4.340 -0.229 0.000 0.251 39 Q C -1.197 174.789 176.000 -0.024 0.000 0.939 39 Q CA -0.610 55.220 55.803 0.044 0.000 0.740 39 Q CB 1.258 30.095 28.738 0.166 0.000 1.308 39 Q HN 0.557 nan 8.270 nan 0.000 0.461 40 R N 3.033 123.533 120.500 0.000 0.000 2.615 40 R HA 0.337 4.539 4.340 -0.229 0.000 0.270 40 R C -2.278 174.033 176.300 0.018 0.000 1.081 40 R CA -1.686 54.416 56.100 0.003 0.000 1.154 40 R CB 0.274 30.591 30.300 0.029 0.000 1.063 40 R HN 0.447 nan 8.270 nan 0.000 0.519 41 P HA -0.093 nan 4.420 nan 0.000 0.258 41 P C 0.338 177.651 177.300 0.023 0.000 1.172 41 P CA 1.263 64.376 63.100 0.021 0.000 0.762 41 P CB 0.339 32.051 31.700 0.021 0.000 0.764 42 G N 1.465 110.279 108.800 0.022 0.000 2.175 42 G HA2 -0.245 3.577 3.960 -0.229 0.000 0.265 42 G HA3 -0.245 3.577 3.960 -0.229 0.000 0.265 42 G C 0.253 175.166 174.900 0.022 0.000 0.979 42 G CA -0.013 45.099 45.100 0.020 0.000 0.663 42 G HN 0.514 nan 8.290 nan 0.000 0.533 43 Q N -0.284 119.533 119.800 0.028 0.000 2.252 43 Q HA 0.663 4.865 4.340 -0.229 0.000 0.256 43 Q C 0.878 176.900 176.000 0.038 0.000 1.020 43 Q CA 0.041 55.864 55.803 0.034 0.000 0.913 43 Q CB 1.101 29.864 28.738 0.043 0.000 1.286 43 Q HN 0.414 nan 8.270 nan 0.000 0.480 44 G N -0.253 108.573 108.800 0.044 0.000 2.557 44 G HA2 0.509 4.332 3.960 -0.229 0.000 0.292 44 G HA3 0.509 4.332 3.960 -0.229 0.000 0.292 44 G C -0.407 174.535 174.900 0.070 0.000 1.237 44 G CA -0.689 44.437 45.100 0.044 0.000 0.978 44 G HN 0.374 nan 8.290 nan 0.000 0.498 45 L N 0.141 121.404 121.223 0.067 0.000 2.416 45 L HA 0.282 4.485 4.340 -0.229 0.000 0.272 45 L C 0.217 177.183 176.870 0.160 0.000 1.161 45 L CA 0.314 55.221 54.840 0.111 0.000 0.845 45 L CB 0.551 42.661 42.059 0.084 0.000 1.119 45 L HN 0.490 nan 8.230 nan 0.000 0.464 46 E N 1.930 122.254 120.200 0.208 0.000 2.246 46 E HA 0.145 4.358 4.350 -0.229 0.000 0.266 46 E C -1.491 175.291 176.600 0.303 0.000 0.880 46 E CA -0.764 55.797 56.400 0.269 0.000 0.762 46 E CB 2.037 31.921 29.700 0.308 0.000 1.180 46 E HN 0.402 nan 8.360 nan 0.000 0.416 47 W N 4.915 126.295 121.300 0.133 0.000 2.266 47 W HA 0.221 4.742 4.660 -0.232 0.000 0.317 47 W C -0.167 176.353 176.519 0.002 0.000 1.310 47 W CA -0.004 57.389 57.345 0.080 0.000 1.207 47 W CB 0.375 29.882 29.460 0.079 0.000 1.199 47 W HN 0.650 nan 8.180 nan 0.000 0.544 48 I N 4.064 124.251 120.570 -0.638 0.000 2.899 48 I HA 0.399 4.431 4.170 -0.229 0.000 0.257 48 I C 1.346 176.795 176.117 -1.112 0.000 1.115 48 I CA 0.693 61.397 61.300 -0.994 0.000 1.451 48 I CB -0.301 37.233 38.000 -0.777 0.000 1.251 48 I HN 0.534 nan 8.210 nan 0.000 0.456 49 G N 0.035 108.101 108.800 -1.224 0.000 2.441 49 G HA2 0.673 4.495 3.960 -0.229 0.000 0.294 49 G HA3 0.673 4.495 3.960 -0.229 0.000 0.294 49 G C -2.117 172.663 174.900 -0.199 0.000 1.393 49 G CA 0.094 44.547 45.100 -1.077 0.000 0.796 49 G HN 0.294 nan 8.290 nan 0.000 0.494 50 A N -0.724 122.139 122.820 0.071 0.000 2.515 50 A HA 0.904 5.086 4.320 -0.229 0.000 0.296 50 A C -1.296 176.514 177.584 0.376 0.000 1.094 50 A CA -0.630 51.634 52.037 0.378 0.000 0.718 50 A CB 1.803 21.099 19.000 0.494 0.000 1.307 50 A HN 1.728 nan 8.150 nan 0.000 0.408 51 I N 0.192 121.040 120.570 0.464 0.000 2.722 51 I HA 0.645 4.677 4.170 -0.229 0.000 0.295 51 I C -1.715 174.453 176.117 0.085 0.000 1.161 51 I CA -0.675 60.793 61.300 0.280 0.000 1.032 51 I CB 1.881 39.971 38.000 0.149 0.000 1.244 51 I HN 0.815 nan 8.210 nan 0.000 0.421 52 Y N 4.884 124.899 120.300 -0.474 0.000 2.654 52 Y HA 0.592 5.004 4.550 -0.231 0.000 0.327 52 Y C 1.326 176.920 175.900 -0.509 0.000 1.122 52 Y CA 0.651 58.232 58.100 -0.865 0.000 1.227 52 Y CB 1.776 39.311 38.460 -1.543 0.000 1.370 52 Y HN 0.791 nan 8.280 nan 0.000 0.528 53 G N 1.478 109.899 108.800 -0.631 0.000 2.650 53 G HA2 -0.460 3.363 3.960 -0.229 0.000 0.246 53 G HA3 -0.460 3.363 3.960 -0.229 0.000 0.246 53 G C 0.540 175.385 174.900 -0.091 0.000 0.999 53 G CA 1.654 46.550 45.100 -0.340 0.000 0.671 53 G HN 1.010 nan 8.290 nan 0.000 0.579 54 N N -1.485 117.208 118.700 -0.012 0.000 2.082 54 N HA 0.345 4.947 4.740 -0.229 0.000 0.228 54 N C 1.459 176.970 175.510 0.002 0.000 1.341 54 N CA 0.607 53.667 53.050 0.017 0.000 0.873 54 N CB 0.734 39.249 38.487 0.047 0.000 1.137 54 N HN 1.417 nan 8.380 nan 0.000 0.505 55 G N 1.157 109.941 108.800 -0.027 0.000 2.179 55 G HA2 -0.257 3.566 3.960 -0.229 0.000 0.260 55 G HA3 -0.257 3.566 3.960 -0.229 0.000 0.260 55 G C -0.523 174.392 174.900 0.025 0.000 0.977 55 G CA 0.346 45.443 45.100 -0.005 0.000 0.641 55 G HN 0.443 nan 8.290 nan 0.000 0.533 56 D N 1.574 121.985 120.400 0.018 0.000 2.488 56 D HA 0.469 4.971 4.640 -0.229 0.000 0.238 56 D C 1.051 177.442 176.300 0.152 0.000 1.138 56 D CA 1.529 55.576 54.000 0.078 0.000 0.873 56 D CB 0.999 41.837 40.800 0.063 0.000 1.183 56 D HN 0.592 nan 8.370 nan 0.000 0.458 57 T N -0.036 114.633 114.554 0.192 0.000 2.906 57 T HA 0.757 4.969 4.350 -0.229 0.000 0.295 57 T C -0.279 174.489 174.700 0.115 0.000 1.061 57 T CA -1.180 60.996 62.100 0.127 0.000 1.000 57 T CB 2.195 71.047 68.868 -0.027 0.000 1.103 57 T HN 0.128 nan 8.240 nan 0.000 0.486 58 R N 1.113 121.594 120.500 -0.032 0.000 2.574 58 R HA 0.492 4.695 4.340 -0.229 0.000 0.288 58 R C -1.788 174.363 176.300 -0.248 0.000 1.004 58 R CA -0.639 55.497 56.100 0.060 0.000 0.895 58 R CB 1.849 32.287 30.300 0.231 0.000 1.191 58 R HN 0.796 nan 8.270 nan 0.000 0.444 59 Y N -0.560 119.763 120.300 0.037 0.000 2.499 59 Y HA 0.319 4.727 4.550 -0.235 0.000 0.347 59 Y C 0.771 176.565 175.900 -0.177 0.000 0.987 59 Y CA -0.618 57.349 58.100 -0.221 0.000 1.044 59 Y CB 2.185 40.602 38.460 -0.073 0.000 1.245 59 Y HN 0.484 nan 8.280 nan 0.000 0.461 60 S N 1.396 116.961 115.700 -0.226 0.000 2.549 60 S HA -0.009 4.324 4.470 -0.229 0.000 0.279 60 S C 1.181 175.919 174.600 0.231 0.000 1.321 60 S CA -0.450 57.852 58.200 0.171 0.000 1.054 60 S CB 1.074 64.443 63.200 0.281 0.000 0.899 60 S HN 0.807 nan 8.310 nan 0.000 0.497 61 Q N 4.271 124.200 119.800 0.216 0.000 2.112 61 Q HA -0.189 4.013 4.340 -0.229 0.000 0.206 61 Q C 1.965 178.007 176.000 0.070 0.000 0.987 61 Q CA 2.258 58.139 55.803 0.131 0.000 0.858 61 Q CB -0.308 28.495 28.738 0.108 0.000 0.905 61 Q HN 0.840 nan 8.270 nan 0.000 0.420 62 K N -1.161 119.275 120.400 0.059 0.000 2.152 62 K HA -0.156 4.027 4.320 -0.229 0.000 0.206 62 K C 0.952 177.391 176.600 -0.269 0.000 1.048 62 K CA 1.349 57.568 56.287 -0.114 0.000 0.933 62 K CB -0.151 32.247 32.500 -0.170 0.000 0.721 62 K HN 0.297 nan 8.250 nan 0.000 0.447 63 F N 1.254 121.205 119.950 0.002 0.000 2.727 63 F HA 0.190 4.561 4.527 -0.261 0.000 0.302 63 F C 0.261 176.003 175.800 -0.096 0.000 1.097 63 F CA -0.162 57.824 58.000 -0.024 0.000 1.330 63 F CB 0.384 39.380 39.000 -0.007 0.000 1.084 63 F HN -0.284 nan 8.300 nan 0.000 0.578 64 K N 0.472 120.875 120.400 0.004 0.000 2.416 64 K HA 0.315 4.498 4.320 -0.229 0.000 0.283 64 K C 1.159 177.683 176.600 -0.127 0.000 1.037 64 K CA 0.862 57.056 56.287 -0.154 0.000 0.995 64 K CB 0.301 32.737 32.500 -0.106 0.000 0.938 64 K HN 0.332 nan 8.250 nan 0.000 0.475 65 G N 2.413 111.111 108.800 -0.169 0.000 2.213 65 G HA2 -0.290 3.532 3.960 -0.229 0.000 0.236 65 G HA3 -0.290 3.532 3.960 -0.229 0.000 0.236 65 G C 0.892 175.746 174.900 -0.078 0.000 0.991 65 G CA 0.684 45.718 45.100 -0.111 0.000 0.629 65 G HN 0.586 nan 8.290 nan 0.000 0.517 66 K N 0.501 120.872 120.400 -0.049 0.000 2.325 66 K HA 0.736 4.918 4.320 -0.229 0.000 0.203 66 K C 1.116 177.726 176.600 0.016 0.000 1.128 66 K CA 1.547 57.839 56.287 0.010 0.000 0.931 66 K CB 0.179 32.725 32.500 0.076 0.000 1.125 66 K HN 1.058 nan 8.250 nan 0.000 0.487 67 A N 0.258 123.099 122.820 0.034 0.000 2.337 67 A HA 0.684 4.867 4.320 -0.229 0.000 0.329 67 A C -1.076 176.486 177.584 -0.037 0.000 1.146 67 A CA -0.509 51.527 52.037 -0.003 0.000 0.800 67 A CB 1.320 20.346 19.000 0.043 0.000 1.220 67 A HN 0.189 nan 8.150 nan 0.000 0.472 68 T N 2.904 117.442 114.554 -0.027 0.000 2.890 68 T HA 0.487 4.699 4.350 -0.229 0.000 0.295 68 T C -0.603 174.115 174.700 0.030 0.000 0.993 68 T CA -0.180 61.944 62.100 0.041 0.000 0.979 68 T CB 0.511 69.362 68.868 -0.030 0.000 0.967 68 T HN 0.478 nan 8.240 nan 0.000 0.441 69 L N 3.912 125.228 121.223 0.155 0.000 2.307 69 L HA 0.754 4.957 4.340 -0.229 0.000 0.282 69 L C 0.744 177.650 176.870 0.059 0.000 1.051 69 L CA -0.664 54.183 54.840 0.012 0.000 0.804 69 L CB 1.473 43.523 42.059 -0.014 0.000 1.197 69 L HN 0.767 nan 8.230 nan 0.000 0.431 70 T N -0.260 114.321 114.554 0.045 0.000 2.841 70 T HA 0.899 5.112 4.350 -0.229 0.000 0.296 70 T C -0.849 173.918 174.700 0.112 0.000 1.166 70 T CA -0.823 61.317 62.100 0.067 0.000 1.007 70 T CB 2.406 71.298 68.868 0.040 0.000 1.253 70 T HN 0.745 nan 8.240 nan 0.000 0.511 71 A N 0.510 123.396 122.820 0.110 0.000 2.574 71 A HA 0.715 4.898 4.320 -0.229 0.000 0.297 71 A C -1.811 175.864 177.584 0.151 0.000 1.062 71 A CA -0.684 51.460 52.037 0.178 0.000 0.686 71 A CB 1.923 21.018 19.000 0.158 0.000 1.285 71 A HN 0.861 nan 8.150 nan 0.000 0.403 72 D N 1.805 122.317 120.400 0.186 0.000 2.454 72 D HA 0.322 4.824 4.640 -0.229 0.000 0.247 72 D C 1.299 177.681 176.300 0.136 0.000 1.129 72 D CA 0.434 54.498 54.000 0.107 0.000 0.877 72 D CB 1.453 42.277 40.800 0.040 0.000 1.082 72 D HN 0.568 nan 8.370 nan 0.000 0.537 73 T N -0.102 114.544 114.554 0.153 0.000 2.915 73 T HA -0.176 4.037 4.350 -0.229 0.000 0.269 73 T C 1.818 176.540 174.700 0.037 0.000 1.071 73 T CA 1.438 63.641 62.100 0.172 0.000 1.132 73 T CB -0.168 68.768 68.868 0.114 0.000 0.878 73 T HN 0.274 nan 8.240 nan 0.000 0.479 74 S N 2.212 117.914 115.700 0.003 0.000 2.423 74 S HA -0.062 4.270 4.470 -0.229 0.000 0.231 74 S C 2.061 176.618 174.600 -0.072 0.000 1.014 74 S CA 0.922 59.105 58.200 -0.029 0.000 0.965 74 S CB -0.661 62.527 63.200 -0.020 0.000 0.785 74 S HN 0.749 nan 8.310 nan 0.000 0.495 75 S N -0.393 115.247 115.700 -0.101 0.000 2.578 75 S HA 0.376 4.709 4.470 -0.229 0.000 0.231 75 S C 0.479 174.901 174.600 -0.297 0.000 0.994 75 S CA 0.124 58.234 58.200 -0.150 0.000 0.956 75 S CB -0.225 62.912 63.200 -0.105 0.000 0.870 75 S HN 0.378 nan 8.310 nan 0.000 0.494 76 S N 1.104 116.537 115.700 -0.446 0.000 3.614 76 S HA -0.128 4.204 4.470 -0.229 0.000 0.360 76 S C -0.031 173.831 174.600 -1.231 0.000 1.023 76 S CA 1.047 58.567 58.200 -1.133 0.000 1.114 76 S CB -2.125 60.591 63.200 -0.806 0.000 0.907 76 S HN 0.785 nan 8.310 nan 0.000 0.470 77 T N 1.399 115.570 114.554 -0.638 0.000 2.841 77 T HA 0.726 4.939 4.350 -0.229 0.000 0.283 77 T C -0.010 174.768 174.700 0.129 0.000 1.000 77 T CA 0.072 62.033 62.100 -0.231 0.000 0.977 77 T CB 1.883 70.694 68.868 -0.096 0.000 0.979 77 T HN 0.525 nan 8.240 nan 0.000 0.446 78 A N 2.301 125.297 122.820 0.293 0.000 2.337 78 A HA 0.858 5.040 4.320 -0.229 0.000 0.329 78 A C -0.207 177.627 177.584 0.418 0.000 1.146 78 A CA -0.633 51.667 52.037 0.439 0.000 0.800 78 A CB 1.104 20.438 19.000 0.556 0.000 1.220 78 A HN 0.709 nan 8.150 nan 0.000 0.472 79 S N 1.556 117.413 115.700 0.262 0.000 2.568 79 S HA 0.749 5.082 4.470 -0.229 0.000 0.293 79 S C -0.803 173.627 174.600 -0.284 0.000 1.089 79 S CA -0.548 57.681 58.200 0.048 0.000 0.945 79 S CB 1.575 64.775 63.200 -0.001 0.000 1.077 79 S HN 0.746 nan 8.310 nan 0.000 0.485 80 M N 3.220 122.430 119.600 -0.651 0.000 2.106 80 M HA 0.324 4.666 4.480 -0.229 0.000 0.288 80 M C -1.393 174.598 176.300 -0.515 0.000 0.941 80 M CA -0.259 54.528 55.300 -0.855 0.000 0.934 80 M CB 1.361 32.865 32.600 -1.827 0.000 1.551 80 M HN 0.857 nan 8.290 nan 0.000 0.437 81 Q N 4.370 123.983 119.800 -0.311 0.000 2.257 81 Q HA 0.608 4.810 4.340 -0.229 0.000 0.255 81 Q C -1.231 174.651 176.000 -0.196 0.000 0.920 81 Q CA -0.325 55.347 55.803 -0.217 0.000 0.927 81 Q CB 1.559 30.216 28.738 -0.135 0.000 1.229 81 Q HN 0.863 nan 8.270 nan 0.000 0.433 82 L N 2.435 123.544 121.223 -0.190 0.000 2.836 82 L HA 0.909 5.111 4.340 -0.229 0.000 0.216 82 L C -0.233 176.584 176.870 -0.089 0.000 1.861 82 L CA -0.390 54.367 54.840 -0.139 0.000 2.145 82 L CB 0.573 42.520 42.059 -0.186 0.000 2.671 82 L HN 0.918 nan 8.230 nan 0.000 0.594 83 A N -0.811 122.023 122.820 0.024 0.000 2.436 83 A HA -0.108 4.074 4.320 -0.229 0.000 0.686 83 A C 0.719 178.324 177.584 0.035 0.000 0.140 83 A CA -0.021 52.029 52.037 0.022 0.000 0.026 83 A CB -1.770 17.238 19.000 0.013 0.000 3.974 83 A HN 0.543 nan 8.150 nan 0.000 0.548 84 S N 0.036 115.753 115.700 0.029 0.000 2.380 84 S HA -0.221 4.112 4.470 -0.229 0.000 0.229 84 S C 1.457 176.085 174.600 0.047 0.000 1.043 84 S CA 2.170 60.391 58.200 0.034 0.000 1.038 84 S CB -0.440 62.774 63.200 0.024 0.000 0.872 84 S HN 0.704 nan 8.310 nan 0.000 0.456 85 E N 0.557 120.783 120.200 0.043 0.000 2.401 85 E HA -0.121 4.092 4.350 -0.229 0.000 0.199 85 E C 0.828 177.485 176.600 0.094 0.000 1.023 85 E CA 0.700 57.132 56.400 0.053 0.000 0.859 85 E CB -0.176 29.542 29.700 0.031 0.000 0.780 85 E HN 0.493 nan 8.360 nan 0.000 0.523 86 D N 0.680 121.151 120.400 0.118 0.000 2.347 86 D HA -0.004 4.498 4.640 -0.229 0.000 0.213 86 D C 0.167 176.613 176.300 0.245 0.000 0.985 86 D CA 0.340 54.467 54.000 0.211 0.000 0.879 86 D CB 0.153 41.056 40.800 0.172 0.000 0.919 86 D HN -0.109 nan 8.370 nan 0.000 0.526 87 S N 0.709 116.498 115.700 0.148 0.000 2.481 87 S HA 0.436 4.769 4.470 -0.229 0.000 0.282 87 S C 0.328 174.988 174.600 0.101 0.000 1.243 87 S CA -0.228 58.050 58.200 0.130 0.000 1.078 87 S CB 0.791 64.038 63.200 0.079 0.000 0.916 87 S HN 0.348 nan 8.310 nan 0.000 0.495 88 A N 3.424 126.307 122.820 0.105 0.000 2.438 88 A HA 0.644 4.826 4.320 -0.229 0.000 0.301 88 A C -1.429 176.091 177.584 -0.107 0.000 1.101 88 A CA -0.699 51.300 52.037 -0.063 0.000 0.621 88 A CB 0.583 19.439 19.000 -0.240 0.000 1.350 88 A HN 0.495 nan 8.150 nan 0.000 0.496 89 V N 0.621 120.399 119.914 -0.226 0.000 2.427 89 V HA 0.565 4.547 4.120 -0.229 0.000 0.286 89 V C -1.246 174.594 176.094 -0.424 0.000 1.034 89 V CA -0.127 62.044 62.300 -0.215 0.000 0.893 89 V CB 0.953 32.666 31.823 -0.183 0.000 0.982 89 V HN 0.665 nan 8.190 nan 0.000 0.452 90 Y N 3.664 123.877 120.300 -0.144 0.000 2.393 90 Y HA 0.677 5.288 4.550 0.102 0.000 0.341 90 Y C -0.558 175.274 175.900 -0.112 0.000 0.988 90 Y CA -0.623 57.481 58.100 0.007 0.000 1.078 90 Y CB 1.815 40.358 38.460 0.137 0.000 1.203 90 Y HN 0.524 nan 8.280 nan 0.000 0.453 91 Y N 1.172 121.688 120.300 0.359 0.000 2.485 91 Y HA 0.603 5.013 4.550 -0.234 0.000 0.345 91 Y C -0.129 175.740 175.900 -0.053 0.000 0.998 91 Y CA -1.369 56.866 58.100 0.225 0.000 1.059 91 Y CB 1.577 40.252 38.460 0.359 0.000 1.234 91 Y HN 0.720 nan 8.280 nan 0.000 0.461 92 c N 0.639 119.104 118.600 -0.225 0.000 2.454 92 c HA 1.044 5.476 4.570 -0.229 0.000 0.336 92 c C -0.227 173.537 174.090 -0.544 0.000 1.189 92 c CA -0.880 54.922 56.329 -0.878 0.000 1.877 92 c CB 0.484 42.255 42.510 -1.232 0.000 2.348 92 c HN 1.075 nan 8.230 nan 0.000 0.508 93 A N 2.258 124.675 122.820 -0.673 0.000 2.594 93 A HA 0.832 5.014 4.320 -0.229 0.000 0.296 93 A C -0.832 176.429 177.584 -0.538 0.000 1.061 93 A CA -0.574 50.997 52.037 -0.777 0.000 0.689 93 A CB 1.272 19.171 19.000 -1.836 0.000 1.280 93 A HN 1.137 nan 8.150 nan 0.000 0.406 100 D N 2.168 122.409 120.400 -0.266 0.000 2.319 100 D HA 0.246 4.748 4.640 -0.229 0.000 0.406 100 D C -0.378 175.747 176.300 -0.292 0.000 1.087 100 D CA -0.003 53.825 54.000 -0.286 0.000 0.945 100 D CB 0.235 40.782 40.800 -0.421 0.000 1.430 100 D HN 0.355 nan 8.370 nan 0.000 0.487 101 D N -0.096 119.664 120.400 -1.065 0.000 2.312 101 D HA 0.210 4.713 4.640 -0.229 0.000 0.229 101 D C -1.939 173.945 176.300 -0.693 0.000 1.337 101 D CA -0.250 53.374 54.000 -0.627 0.000 0.964 101 D CB 0.372 41.018 40.800 -0.256 0.000 1.456 101 D HN 0.102 nan 8.370 nan 0.000 0.547 102 Y N 1.670 121.936 120.300 -0.057 0.000 2.373 102 Y HA 0.640 5.051 4.550 -0.232 0.000 0.336 102 Y C -0.664 175.217 175.900 -0.031 0.000 0.979 102 Y CA -1.077 57.032 58.100 0.015 0.000 1.080 102 Y CB 1.242 39.656 38.460 -0.076 0.000 1.190 102 Y HN 0.152 nan 8.280 nan 0.000 0.446 103 W N 1.270 122.609 121.300 0.064 0.000 2.689 103 W HA 0.701 5.211 4.660 -0.250 0.000 0.340 103 W C 0.447 177.015 176.519 0.082 0.000 1.060 103 W CA -1.164 56.201 57.345 0.034 0.000 1.218 103 W CB 1.622 31.064 29.460 -0.031 0.000 1.410 103 W HN 0.714 nan 8.180 nan 0.000 0.528 104 G N 0.742 109.707 108.800 0.276 0.000 2.606 104 G HA2 0.182 4.005 3.960 -0.229 0.000 0.252 104 G HA3 0.182 4.005 3.960 -0.229 0.000 0.252 104 G C 0.652 175.749 174.900 0.329 0.000 1.206 104 G CA -0.443 44.787 45.100 0.217 0.000 0.861 104 G HN 0.680 nan 8.290 nan 0.000 0.561 105 Q N -0.091 119.841 119.800 0.220 0.000 2.364 105 Q HA 0.264 4.466 4.340 -0.229 0.000 0.207 105 Q C 1.030 177.157 176.000 0.212 0.000 0.970 105 Q CA 0.538 56.468 55.803 0.212 0.000 0.888 105 Q CB -0.164 28.648 28.738 0.124 0.000 0.951 105 Q HN 1.488 nan 8.270 nan 0.000 0.469 106 G N -0.264 108.598 108.800 0.103 0.000 2.719 106 G HA2 -0.097 3.725 3.960 -0.229 0.000 0.686 106 G HA3 -0.097 3.725 3.960 -0.229 0.000 0.686 106 G C -0.882 173.937 174.900 -0.134 0.000 1.201 106 G CA -0.229 44.680 45.100 -0.319 0.000 0.768 106 G HN 0.266 nan 8.290 nan 0.000 0.629 107 T N 0.020 114.503 114.554 -0.118 0.000 2.956 107 T HA 0.782 4.995 4.350 -0.229 0.000 0.312 107 T C 0.408 175.144 174.700 0.061 0.000 1.151 107 T CA 0.592 62.698 62.100 0.011 0.000 1.024 107 T CB 1.249 70.160 68.868 0.073 0.000 1.140 107 T HN 2.066 nan 8.240 nan 0.000 0.473 108 S N 2.418 118.155 115.700 0.062 0.000 2.585 108 S HA 0.775 5.107 4.470 -0.229 0.000 0.277 108 S C -0.557 174.121 174.600 0.130 0.000 1.241 108 S CA -0.575 57.683 58.200 0.097 0.000 1.041 108 S CB 1.280 64.513 63.200 0.054 0.000 0.987 108 S HN 0.546 nan 8.310 nan 0.000 0.512 109 V N 2.719 122.748 119.914 0.193 0.000 2.483 109 V HA 0.516 4.498 4.120 -0.229 0.000 0.297 109 V C -0.299 175.873 176.094 0.130 0.000 1.027 109 V CA -0.485 61.903 62.300 0.145 0.000 0.855 109 V CB 1.863 33.780 31.823 0.156 0.000 0.995 109 V HN 1.084 nan 8.190 nan 0.000 0.424 110 T N 4.359 118.959 114.554 0.076 0.000 2.807 110 T HA 0.595 4.807 4.350 -0.229 0.000 0.279 110 T C -0.493 174.236 174.700 0.047 0.000 0.993 110 T CA -0.420 61.717 62.100 0.062 0.000 0.970 110 T CB 1.714 70.609 68.868 0.044 0.000 0.950 110 T HN 0.320 nan 8.240 nan 0.000 0.441 111 V N 4.021 123.964 119.914 0.048 0.000 2.378 111 V HA 0.743 4.726 4.120 -0.229 0.000 0.288 111 V C -0.114 175.997 176.094 0.028 0.000 1.016 111 V CA -0.623 61.699 62.300 0.035 0.000 0.840 111 V CB 1.060 32.907 31.823 0.040 0.000 0.994 111 V HN 1.088 nan 8.190 nan 0.000 0.431 112 S N 2.760 118.472 115.700 0.020 0.000 2.550 112 S HA 0.680 5.012 4.470 -0.229 0.000 0.270 112 S C -0.459 174.148 174.600 0.011 0.000 1.145 112 S CA -0.744 57.466 58.200 0.016 0.000 0.852 112 S CB 1.876 65.086 63.200 0.017 0.000 1.119 112 S HN 0.448 nan 8.310 nan 0.000 0.465 822 S N 0.728 116.411 115.700 -0.028 0.000 3.378 822 S HA -0.168 4.164 4.470 -0.229 0.000 0.365 822 S C 0.475 175.068 174.600 -0.011 0.000 0.951 822 S CA 0.407 58.595 58.200 -0.020 0.000 1.274 822 S CB -1.630 61.557 63.200 -0.021 0.000 0.915 822 S HN 0.502 nan 8.310 nan 0.000 0.513 1002 G N 0.607 109.230 108.800 -0.296 0.000 2.887 1002 G HA2 0.535 4.357 3.960 -0.229 0.000 0.211 1002 G HA3 0.535 4.357 3.960 -0.229 0.000 0.211 1002 G C 0.567 175.330 174.900 -0.229 0.000 1.152 1002 G CA 0.455 45.483 45.100 -0.120 0.000 0.769 1002 G HN 0.922 nan 8.290 nan 0.000 0.541 1003 G N 0.000 108.574 108.800 -0.377 0.000 5.446 1003 G HA2 0.000 3.822 3.960 -0.229 0.000 0.244 1003 G HA3 0.000 3.822 3.960 -0.229 0.000 0.244 1003 G CA 0.000 44.766 45.100 -0.556 0.000 0.502 1003 G HN 0.000 nan 8.290 nan 0.000 0.925