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 1wn9_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRVGXRAAPR VSLEALKAAL GGLKLSEAKV YLITDWQDKR DQARYALLLH DATA SEQUENCE TGKKDLLVPD AFGPAFPGGE EALSELVGLL LAQGARRFYE AVVSPGEXTA DATA SEQUENCE LLDLPPEELL KRVXAIANPT DPGIYL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.024 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 R N 1.645 122.156 120.500 0.019 0.000 2.439 3 R HA 0.893 5.233 4.340 -0.000 0.000 0.310 3 R C -0.986 175.324 176.300 0.017 0.000 0.955 3 R CA -0.217 55.896 56.100 0.021 0.000 0.853 3 R CB 2.003 32.310 30.300 0.013 0.000 1.171 3 R HN 1.766 nan 8.270 nan 0.000 0.449 4 V N 0.861 120.790 119.914 0.025 0.000 3.102 4 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 4 V C 0.139 176.240 176.094 0.012 0.000 1.135 4 V CA 0.142 62.454 62.300 0.020 0.000 1.022 4 V CB 1.344 33.187 31.823 0.033 0.000 1.056 4 V HN 1.055 nan 8.190 nan 0.000 0.436 8 A N 1.383 123.718 122.820 -0.807 0.000 2.816 8 A HA -0.172 4.148 4.320 -0.000 0.000 0.270 8 A C -0.002 177.086 177.584 -0.827 0.000 1.413 8 A CA 1.553 52.742 52.037 -1.413 0.000 0.866 8 A CB -1.768 16.821 19.000 -0.684 0.000 1.032 8 A HN 1.368 nan 8.150 nan 0.000 0.642 9 A N -0.781 121.679 122.820 -0.600 0.000 2.978 9 A HA 0.688 5.008 4.320 -0.000 0.000 0.341 9 A C -0.780 176.622 177.584 -0.304 0.000 1.105 9 A CA -0.644 51.190 52.037 -0.338 0.000 0.819 9 A CB 0.606 19.468 19.000 -0.231 0.000 1.080 9 A HN 0.239 nan 8.150 nan 0.000 0.476 10 P HA -0.200 nan 4.420 nan 0.000 0.215 10 P C 1.391 178.746 177.300 0.093 0.000 1.157 10 P CA 1.154 64.218 63.100 -0.060 0.000 0.863 10 P CB 0.241 32.029 31.700 0.147 0.000 0.787 11 R N -0.355 120.179 120.500 0.056 0.000 2.066 11 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 11 R C 2.423 178.757 176.300 0.055 0.000 1.131 11 R CA 1.119 57.263 56.100 0.073 0.000 0.955 11 R CB -1.096 29.232 30.300 0.046 0.000 0.851 11 R HN 0.066 nan 8.270 nan 0.000 0.432 12 V N 0.564 120.483 119.914 0.008 0.000 2.407 12 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 12 V C 2.113 178.217 176.094 0.015 0.000 1.055 12 V CA 1.854 64.154 62.300 -0.000 0.000 1.049 12 V CB -0.238 31.566 31.823 -0.033 0.000 0.662 12 V HN 0.297 nan 8.190 nan 0.000 0.455 13 S N 0.008 115.705 115.700 -0.005 0.000 2.383 13 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 13 S C 1.863 176.596 174.600 0.222 0.000 1.026 13 S CA 1.375 59.591 58.200 0.026 0.000 0.981 13 S CB -0.341 62.722 63.200 -0.229 0.000 0.818 13 S HN 0.442 nan 8.310 nan 0.000 0.472 14 L N 2.195 123.605 121.223 0.313 0.000 2.046 14 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 14 L C 2.268 179.214 176.870 0.126 0.000 1.077 14 L CA 1.907 56.901 54.840 0.258 0.000 0.747 14 L CB -0.686 41.495 42.059 0.203 0.000 0.896 14 L HN 0.333 nan 8.230 nan 0.000 0.432 15 E N -0.723 119.533 120.200 0.093 0.000 2.077 15 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 15 E C 2.056 178.686 176.600 0.051 0.000 0.989 15 E CA 1.108 57.542 56.400 0.056 0.000 0.800 15 E CB -0.150 29.574 29.700 0.040 0.000 0.746 15 E HN 0.604 nan 8.360 nan 0.000 0.452 16 A N 1.010 123.864 122.820 0.057 0.000 1.930 16 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 16 A C 2.105 179.724 177.584 0.057 0.000 1.175 16 A CA 1.122 53.187 52.037 0.047 0.000 0.627 16 A CB -0.575 18.448 19.000 0.037 0.000 0.815 16 A HN 0.384 nan 8.150 nan 0.000 0.443 17 L N -0.003 121.272 121.223 0.087 0.000 2.017 17 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 17 L C 2.166 179.064 176.870 0.047 0.000 1.073 17 L CA 2.216 57.104 54.840 0.080 0.000 0.745 17 L CB -0.651 41.475 42.059 0.112 0.000 0.894 17 L HN 0.343 nan 8.230 nan 0.000 0.432 18 K N -0.630 119.795 120.400 0.042 0.000 2.063 18 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 18 K C 2.066 178.678 176.600 0.021 0.000 1.048 18 K CA 1.376 57.678 56.287 0.025 0.000 0.928 18 K CB -0.387 32.128 32.500 0.024 0.000 0.713 18 K HN 0.492 nan 8.250 nan 0.000 0.442 19 A N 1.390 124.224 122.820 0.024 0.000 1.902 19 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 19 A C 2.343 179.937 177.584 0.016 0.000 1.181 19 A CA 1.863 53.911 52.037 0.018 0.000 0.623 19 A CB -0.609 18.402 19.000 0.018 0.000 0.818 19 A HN 0.342 nan 8.150 nan 0.000 0.443 20 A N -0.842 121.990 122.820 0.021 0.000 1.929 20 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 20 A C 2.107 179.699 177.584 0.013 0.000 1.176 20 A CA 1.560 53.608 52.037 0.018 0.000 0.628 20 A CB -0.507 18.508 19.000 0.024 0.000 0.816 20 A HN 0.590 nan 8.150 nan 0.000 0.444 21 L N -0.853 120.379 121.223 0.014 0.000 2.072 21 L HA 0.200 4.540 4.340 -0.000 0.000 0.205 21 L C 1.712 178.585 176.870 0.004 0.000 1.079 21 L CA 1.827 56.671 54.840 0.007 0.000 0.752 21 L CB -1.056 41.007 42.059 0.007 0.000 0.906 21 L HN 0.710 nan 8.230 nan 0.000 0.436 22 G N -0.890 107.913 108.800 0.006 0.000 2.596 22 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.295 22 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.295 22 G C 0.795 175.696 174.900 0.002 0.000 1.240 22 G CA 0.129 45.231 45.100 0.004 0.000 0.985 22 G HN 0.900 nan 8.290 nan 0.000 0.555 23 G N -0.570 108.230 108.800 0.000 0.000 3.284 23 G HA2 0.494 4.454 3.960 -0.000 0.000 0.236 23 G HA3 0.494 4.454 3.960 -0.000 0.000 0.236 23 G C 0.595 175.493 174.900 -0.003 0.000 1.158 23 G CA 0.656 45.755 45.100 -0.001 0.000 0.774 23 G HN 1.047 nan 8.290 nan 0.000 0.545 24 L N 1.304 122.523 121.223 -0.005 0.000 2.540 24 L HA 0.207 4.547 4.340 -0.000 0.000 0.276 24 L C -0.003 176.860 176.870 -0.011 0.000 1.212 24 L CA -0.038 54.797 54.840 -0.010 0.000 0.893 24 L CB 0.420 42.471 42.059 -0.012 0.000 1.138 24 L HN -0.136 nan 8.230 nan 0.000 0.491 25 K N 6.340 126.732 120.400 -0.013 0.000 2.174 25 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 25 K C 0.004 176.590 176.600 -0.022 0.000 1.015 25 K CA -0.125 56.154 56.287 -0.014 0.000 0.933 25 K CB 1.063 33.557 32.500 -0.011 0.000 1.025 25 K HN 0.682 nan 8.250 nan 0.000 0.463 26 L N 1.719 122.927 121.223 -0.024 0.000 3.202 26 L HA 0.038 4.378 4.340 -0.000 0.000 0.278 26 L C 1.518 178.363 176.870 -0.041 0.000 1.268 26 L CA -0.038 54.777 54.840 -0.041 0.000 1.034 26 L CB 0.273 42.301 42.059 -0.053 0.000 1.407 26 L HN 0.604 nan 8.230 nan 0.000 0.581 27 S N -0.585 115.100 115.700 -0.025 0.000 2.400 27 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 27 S C 1.371 175.959 174.600 -0.020 0.000 1.025 27 S CA 1.087 59.277 58.200 -0.017 0.000 0.993 27 S CB -0.042 63.154 63.200 -0.008 0.000 0.808 27 S HN 0.390 nan 8.310 nan 0.000 0.478 28 E N 1.401 121.587 120.200 -0.024 0.000 2.476 28 E HA 0.500 4.850 4.350 -0.000 0.000 0.196 28 E C 0.557 177.144 176.600 -0.021 0.000 1.029 28 E CA 0.245 56.636 56.400 -0.015 0.000 0.896 28 E CB 0.254 29.946 29.700 -0.014 0.000 1.012 28 E HN 0.664 nan 8.360 nan 0.000 0.475 29 A N 1.260 124.050 122.820 -0.049 0.000 2.332 29 A HA 0.337 4.657 4.320 -0.000 0.000 0.258 29 A C 0.175 177.731 177.584 -0.045 0.000 1.087 29 A CA -0.076 51.926 52.037 -0.060 0.000 0.802 29 A CB 0.538 19.482 19.000 -0.093 0.000 1.042 29 A HN -0.068 nan 8.150 nan 0.000 0.489 30 K N 0.778 121.185 120.400 0.011 0.000 2.376 30 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 30 K C -1.589 174.882 176.600 -0.216 0.000 0.939 30 K CA -0.544 55.716 56.287 -0.045 0.000 0.809 30 K CB 2.140 34.650 32.500 0.016 0.000 1.121 30 K HN 0.374 nan 8.250 nan 0.000 0.425 31 V N 4.368 124.046 119.914 -0.393 0.000 2.347 31 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 31 V C -1.069 174.860 176.094 -0.274 0.000 1.021 31 V CA -0.754 61.336 62.300 -0.349 0.000 0.847 31 V CB 0.204 31.631 31.823 -0.661 0.000 0.990 31 V HN 0.581 nan 8.190 nan 0.000 0.444 32 Y N 4.998 125.365 120.300 0.112 0.000 2.342 32 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 32 Y C 0.111 176.096 175.900 0.143 0.000 0.965 32 Y CA -0.633 57.562 58.100 0.158 0.000 1.159 32 Y CB 1.312 39.820 38.460 0.081 0.000 1.157 32 Y HN 0.431 nan 8.280 nan 0.000 0.486 33 L N 5.588 126.979 121.223 0.280 0.000 2.264 33 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 33 L C -0.502 176.562 176.870 0.323 0.000 1.044 33 L CA -0.394 54.592 54.840 0.244 0.000 0.807 33 L CB 0.812 42.916 42.059 0.075 0.000 1.192 33 L HN 0.577 nan 8.230 nan 0.000 0.425 34 I N 2.911 123.659 120.570 0.297 0.000 2.330 34 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 34 I C 0.240 176.465 176.117 0.180 0.000 1.001 34 I CA 0.034 61.465 61.300 0.219 0.000 1.193 34 I CB 1.773 39.871 38.000 0.162 0.000 1.345 34 I HN 0.504 nan 8.210 nan 0.000 0.461 35 T N 3.930 118.544 114.554 0.100 0.000 2.916 35 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 35 T C -1.215 173.465 174.700 -0.034 0.000 1.064 35 T CA -0.720 61.320 62.100 -0.099 0.000 1.011 35 T CB 1.364 70.056 68.868 -0.294 0.000 1.152 35 T HN 0.669 nan 8.240 nan 0.000 0.510 36 D N 0.793 121.144 120.400 -0.082 0.000 2.294 36 D HA 0.201 4.841 4.640 -0.000 0.000 0.250 36 D C -0.810 175.556 176.300 0.110 0.000 1.058 36 D CA -0.682 53.329 54.000 0.018 0.000 0.950 36 D CB 0.467 41.256 40.800 -0.018 0.000 1.158 36 D HN 0.489 nan 8.370 nan 0.000 0.453 37 W N 2.033 123.306 121.300 -0.044 0.000 2.416 37 W HA 0.250 4.910 4.660 -0.000 0.000 0.318 37 W C -1.073 175.424 176.519 -0.037 0.000 1.150 37 W CA -0.491 56.836 57.345 -0.030 0.000 1.392 37 W CB -0.131 29.321 29.460 -0.013 0.000 1.311 37 W HN 0.212 nan 8.180 nan 0.000 0.436 38 Q N 3.178 123.050 119.800 0.120 0.000 2.445 38 Q HA 0.084 4.424 4.340 -0.000 0.000 0.281 38 Q C 0.566 176.564 176.000 -0.004 0.000 1.101 38 Q CA -0.534 55.224 55.803 -0.074 0.000 0.833 38 Q CB 1.523 30.231 28.738 -0.050 0.000 1.416 38 Q HN 0.487 nan 8.270 nan 0.000 0.451 39 D N 0.243 120.602 120.400 -0.068 0.000 2.117 39 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 39 D C -0.428 175.905 176.300 0.054 0.000 0.987 39 D CA 1.677 55.674 54.000 -0.004 0.000 0.829 39 D CB 0.573 41.348 40.800 -0.042 0.000 0.961 39 D HN 0.047 nan 8.370 nan 0.000 0.460 40 K N -0.578 119.843 120.400 0.035 0.000 2.426 40 K HA 0.293 4.613 4.320 -0.000 0.000 0.251 40 K C 0.379 177.010 176.600 0.052 0.000 0.941 40 K CA -0.667 55.648 56.287 0.046 0.000 0.808 40 K CB 1.424 33.940 32.500 0.027 0.000 1.265 40 K HN -0.157 nan 8.250 nan 0.000 0.432 41 R N 1.169 121.712 120.500 0.072 0.000 2.241 41 R HA -0.121 4.219 4.340 -0.000 0.000 0.224 41 R C 0.995 177.352 176.300 0.094 0.000 1.101 41 R CA 1.565 57.725 56.100 0.101 0.000 0.995 41 R CB 0.168 30.544 30.300 0.128 0.000 0.870 41 R HN 0.638 nan 8.270 nan 0.000 0.463 42 D N -0.192 120.243 120.400 0.059 0.000 2.378 42 D HA -0.155 4.485 4.640 -0.000 0.000 0.227 42 D C 0.658 176.968 176.300 0.017 0.000 1.012 42 D CA 0.850 54.878 54.000 0.047 0.000 0.905 42 D CB 0.213 41.032 40.800 0.031 0.000 0.895 42 D HN 0.347 nan 8.370 nan 0.000 0.532 43 Q N -0.303 119.494 119.800 -0.005 0.000 2.189 43 Q HA 0.358 4.698 4.340 -0.000 0.000 0.223 43 Q C 0.548 176.486 176.000 -0.104 0.000 0.828 43 Q CA -0.284 55.486 55.803 -0.056 0.000 0.967 43 Q CB 1.293 29.997 28.738 -0.057 0.000 1.139 43 Q HN 0.238 nan 8.270 nan 0.000 0.497 44 A N 2.259 125.033 122.820 -0.077 0.000 2.445 44 A HA 0.371 4.691 4.320 -0.000 0.000 0.242 44 A C 0.120 177.547 177.584 -0.261 0.000 1.075 44 A CA -0.205 51.718 52.037 -0.191 0.000 0.777 44 A CB 0.205 19.067 19.000 -0.230 0.000 1.013 44 A HN 0.356 nan 8.150 nan 0.000 0.493 45 R N 0.422 120.698 120.500 -0.374 0.000 2.832 45 R HA 0.779 5.119 4.340 -0.000 0.000 0.271 45 R C -1.930 174.204 176.300 -0.277 0.000 0.996 45 R CA -0.638 55.324 56.100 -0.230 0.000 0.977 45 R CB 1.075 31.252 30.300 -0.204 0.000 1.168 45 R HN 0.557 nan 8.270 nan 0.000 0.482 46 Y N -0.300 120.135 120.300 0.225 0.000 2.504 46 Y HA 0.648 5.197 4.550 -0.000 0.000 0.344 46 Y C -0.360 175.705 175.900 0.275 0.000 1.023 46 Y CA -0.831 57.408 58.100 0.232 0.000 1.020 46 Y CB 2.604 41.195 38.460 0.218 0.000 1.282 46 Y HN 0.958 nan 8.280 nan 0.000 0.454 47 A N 2.169 125.207 122.820 0.363 0.000 2.288 47 A HA 0.893 5.213 4.320 -0.000 0.000 0.328 47 A C -1.868 175.905 177.584 0.315 0.000 1.123 47 A CA -0.721 51.486 52.037 0.283 0.000 0.861 47 A CB 1.490 20.592 19.000 0.170 0.000 1.272 47 A HN 0.708 nan 8.150 nan 0.000 0.490 48 L N 0.676 122.066 121.223 0.278 0.000 2.409 48 L HA 0.728 5.068 4.340 -0.000 0.000 0.272 48 L C -1.636 175.347 176.870 0.187 0.000 0.980 48 L CA -0.505 54.475 54.840 0.233 0.000 0.826 48 L CB 1.744 43.942 42.059 0.232 0.000 1.268 48 L HN 0.620 nan 8.230 nan 0.000 0.407 49 L N 5.872 127.216 121.223 0.202 0.000 2.316 49 L HA 0.609 4.949 4.340 -0.000 0.000 0.280 49 L C -1.592 175.423 176.870 0.241 0.000 1.006 49 L CA -0.405 54.549 54.840 0.190 0.000 0.836 49 L CB 1.447 43.595 42.059 0.149 0.000 1.221 49 L HN 0.717 nan 8.230 nan 0.000 0.418 50 L N 5.343 126.667 121.223 0.167 0.000 2.262 50 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 50 L C -1.067 175.903 176.870 0.167 0.000 1.035 50 L CA -0.137 54.781 54.840 0.130 0.000 0.820 50 L CB 0.673 42.766 42.059 0.056 0.000 1.204 50 L HN 0.742 nan 8.230 nan 0.000 0.424 51 H N 2.195 121.329 119.070 0.106 0.000 2.661 51 H HA 0.299 4.855 4.556 -0.000 0.000 0.290 51 H C 0.976 176.326 175.328 0.038 0.000 1.082 51 H CA 0.321 56.425 56.048 0.093 0.000 1.234 51 H CB 0.980 30.859 29.762 0.196 0.000 1.387 51 H HN 0.796 nan 8.280 nan 0.000 0.476 52 T N 0.635 115.049 114.554 -0.233 0.000 3.043 52 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 52 T C 1.686 176.219 174.700 -0.279 0.000 1.094 52 T CA 0.714 62.695 62.100 -0.199 0.000 1.127 52 T CB 0.003 68.801 68.868 -0.116 0.000 0.905 52 T HN 0.822 nan 8.240 nan 0.000 0.490 53 G N 1.240 109.732 108.800 -0.513 0.000 2.218 53 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 53 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 53 G C 0.735 175.516 174.900 -0.197 0.000 0.994 53 G CA 0.242 45.119 45.100 -0.371 0.000 0.637 53 G HN 0.568 nan 8.290 nan 0.000 0.505 54 K N 0.051 120.352 120.400 -0.165 0.000 2.517 54 K HA 0.296 4.616 4.320 -0.000 0.000 0.210 54 K C 0.184 176.742 176.600 -0.070 0.000 1.166 54 K CA 0.594 56.828 56.287 -0.087 0.000 1.030 54 K CB 0.986 33.450 32.500 -0.061 0.000 0.974 54 K HN 0.647 nan 8.250 nan 0.000 0.585 55 K N 0.176 120.521 120.400 -0.092 0.000 2.801 55 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 55 K C -2.256 174.320 176.600 -0.039 0.000 1.084 55 K CA -0.858 55.401 56.287 -0.045 0.000 0.901 55 K CB 0.819 33.303 32.500 -0.027 0.000 1.405 55 K HN -0.269 nan 8.250 nan 0.000 0.378 56 D N 1.577 121.983 120.400 0.011 0.000 2.350 56 D HA 0.626 5.266 4.640 -0.000 0.000 0.238 56 D C -0.894 175.433 176.300 0.045 0.000 0.989 56 D CA -0.549 53.482 54.000 0.053 0.000 0.921 56 D CB 2.477 43.339 40.800 0.103 0.000 1.297 56 D HN 0.538 nan 8.370 nan 0.000 0.490 57 L N 1.005 122.264 121.223 0.061 0.000 2.455 57 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 57 L C -2.093 174.821 176.870 0.074 0.000 0.968 57 L CA -0.868 54.006 54.840 0.056 0.000 0.827 57 L CB 2.080 44.168 42.059 0.048 0.000 1.317 57 L HN 0.230 nan 8.230 nan 0.000 0.407 58 L N 5.098 126.361 121.223 0.066 0.000 2.346 58 L HA 0.784 5.123 4.340 -0.000 0.000 0.276 58 L C -1.399 175.519 176.870 0.080 0.000 1.006 58 L CA -0.340 54.545 54.840 0.076 0.000 0.817 58 L CB 2.093 44.184 42.059 0.054 0.000 1.272 58 L HN 0.406 nan 8.230 nan 0.000 0.421 59 V N 6.410 126.392 119.914 0.112 0.000 2.540 59 V HA 0.596 4.715 4.120 -0.000 0.000 0.302 59 V C -2.023 174.115 176.094 0.072 0.000 1.035 59 V CA -1.342 61.020 62.300 0.104 0.000 0.873 59 V CB 1.667 33.626 31.823 0.226 0.000 0.992 59 V HN 0.759 nan 8.190 nan 0.000 0.428 60 P HA 0.096 nan 4.420 nan 0.000 0.288 60 P C -0.712 176.574 177.300 -0.024 0.000 1.291 60 P CA -0.254 62.840 63.100 -0.010 0.000 0.766 60 P CB 0.437 32.110 31.700 -0.045 0.000 1.242 61 D N -1.255 119.152 120.400 0.012 0.000 2.455 61 D HA 0.200 4.840 4.640 -0.000 0.000 0.234 61 D C 0.432 176.727 176.300 -0.009 0.000 1.224 61 D CA -0.414 53.643 54.000 0.096 0.000 0.999 61 D CB -0.349 40.550 40.800 0.166 0.000 1.072 61 D HN 0.351 nan 8.370 nan 0.000 0.514 62 A N 1.793 124.468 122.820 -0.242 0.000 2.456 62 A HA 0.320 4.640 4.320 -0.000 0.000 0.237 62 A C -0.196 177.102 177.584 -0.476 0.000 1.217 62 A CA -0.308 51.334 52.037 -0.659 0.000 0.962 62 A CB 0.320 18.739 19.000 -0.967 0.000 1.079 62 A HN 0.311 nan 8.150 nan 0.000 0.536 63 F N -0.727 119.467 119.950 0.407 0.000 2.618 63 F HA 0.732 5.259 4.527 -0.000 0.000 0.332 63 F C 0.833 176.941 175.800 0.515 0.000 1.061 63 F CA -0.450 57.786 58.000 0.393 0.000 0.974 63 F CB 1.204 40.328 39.000 0.206 0.000 1.310 63 F HN 0.411 nan 8.300 nan 0.000 0.491 64 G N 0.783 109.941 108.800 0.596 0.000 2.570 64 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.686 64 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.686 64 G C -2.581 172.462 174.900 0.238 0.000 1.257 64 G CA -0.834 44.554 45.100 0.480 0.000 0.846 64 G HN 0.454 nan 8.290 nan 0.000 0.627 65 P HA -0.006 nan 4.420 nan 0.000 0.228 65 P C 1.735 179.000 177.300 -0.059 0.000 1.151 65 P CA 1.694 64.835 63.100 0.068 0.000 0.770 65 P CB -0.031 31.716 31.700 0.078 0.000 0.786 66 A N -1.072 121.601 122.820 -0.245 0.000 2.070 66 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 66 A C 0.663 177.916 177.584 -0.552 0.000 1.159 66 A CA 0.964 52.690 52.037 -0.518 0.000 0.656 66 A CB -0.866 17.593 19.000 -0.901 0.000 0.800 66 A HN 0.131 nan 8.150 nan 0.000 0.453 67 F N -1.501 118.489 119.950 0.066 0.000 2.546 67 F HA 0.523 5.050 4.527 0.000 0.000 0.320 67 F C -2.669 173.164 175.800 0.055 0.000 1.076 67 F CA -3.468 54.560 58.000 0.048 0.000 0.928 67 F CB 0.869 39.891 39.000 0.038 0.000 1.189 67 F HN -0.247 nan 8.300 nan 0.000 0.465 68 P HA 0.231 nan 4.420 nan 0.000 0.267 68 P C 0.696 178.087 177.300 0.152 0.000 1.205 68 P CA 0.816 64.004 63.100 0.146 0.000 0.765 68 P CB 0.661 32.425 31.700 0.105 0.000 0.828 69 G N 2.775 111.653 108.800 0.130 0.000 2.184 69 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.264 69 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.264 69 G C 1.258 176.265 174.900 0.177 0.000 0.975 69 G CA 0.378 45.553 45.100 0.126 0.000 0.642 69 G HN 0.717 nan 8.290 nan 0.000 0.536 70 G N -0.021 108.923 108.800 0.240 0.000 2.403 70 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 70 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 70 G C 1.224 176.290 174.900 0.278 0.000 1.154 70 G CA 1.562 46.865 45.100 0.339 0.000 0.784 70 G HN 0.635 nan 8.290 nan 0.000 0.538 71 E N 0.243 120.557 120.200 0.191 0.000 2.072 71 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 71 E C 2.234 178.890 176.600 0.095 0.000 0.985 71 E CA 1.152 57.635 56.400 0.138 0.000 0.801 71 E CB -0.142 29.623 29.700 0.108 0.000 0.750 71 E HN 0.620 nan 8.360 nan 0.000 0.452 72 E N -0.020 120.236 120.200 0.093 0.000 2.051 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 72 E C 1.921 178.555 176.600 0.057 0.000 0.991 72 E CA 1.137 57.575 56.400 0.064 0.000 0.799 72 E CB -0.171 29.569 29.700 0.065 0.000 0.748 72 E HN 0.305 nan 8.360 nan 0.000 0.449 73 A N 1.048 123.935 122.820 0.111 0.000 1.933 73 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 73 A C 2.152 179.702 177.584 -0.056 0.000 1.175 73 A CA 1.304 53.407 52.037 0.111 0.000 0.628 73 A CB -0.650 18.545 19.000 0.325 0.000 0.814 73 A HN 0.408 nan 8.150 nan 0.000 0.444 74 L N -0.330 120.872 121.223 -0.036 0.000 2.046 74 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 74 L C 2.537 179.288 176.870 -0.197 0.000 1.077 74 L CA 2.593 57.291 54.840 -0.237 0.000 0.747 74 L CB -0.811 41.164 42.059 -0.139 0.000 0.896 74 L HN 0.317 nan 8.230 nan 0.000 0.432 75 S N -0.753 114.897 115.700 -0.083 0.000 2.356 75 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 75 S C 1.888 176.445 174.600 -0.071 0.000 1.032 75 S CA 1.614 59.780 58.200 -0.058 0.000 1.005 75 S CB -0.319 62.870 63.200 -0.019 0.000 0.867 75 S HN 0.646 nan 8.310 nan 0.000 0.449 76 E N 0.267 120.429 120.200 -0.064 0.000 2.110 76 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 76 E C 2.085 178.631 176.600 -0.089 0.000 0.988 76 E CA 1.237 57.604 56.400 -0.055 0.000 0.804 76 E CB -0.280 29.402 29.700 -0.030 0.000 0.745 76 E HN 0.420 nan 8.360 nan 0.000 0.458 77 L N 0.765 121.885 121.223 -0.171 0.000 2.017 77 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 77 L C 2.212 179.004 176.870 -0.130 0.000 1.073 77 L CA 1.480 56.188 54.840 -0.220 0.000 0.745 77 L CB -0.417 41.341 42.059 -0.503 0.000 0.894 77 L HN -0.078 nan 8.230 nan 0.000 0.432 78 V N 0.307 120.142 119.914 -0.132 0.000 2.427 78 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 78 V C 2.628 178.713 176.094 -0.014 0.000 1.051 78 V CA 1.637 63.909 62.300 -0.046 0.000 1.048 78 V CB -1.530 30.224 31.823 -0.115 0.000 0.666 78 V HN 0.652 nan 8.190 nan 0.000 0.456 79 G N -0.015 108.760 108.800 -0.041 0.000 2.418 79 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 79 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 79 G C 1.585 176.486 174.900 0.001 0.000 1.158 79 G CA 1.172 46.258 45.100 -0.023 0.000 0.771 79 G HN 0.464 nan 8.290 nan 0.000 0.545 80 L N 0.473 121.692 121.223 -0.007 0.000 2.046 80 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 80 L C 2.672 179.556 176.870 0.023 0.000 1.077 80 L CA 1.426 56.267 54.840 0.001 0.000 0.747 80 L CB -0.426 41.624 42.059 -0.014 0.000 0.896 80 L HN 0.212 nan 8.230 nan 0.000 0.432 81 L N -1.239 120.013 121.223 0.048 0.000 2.046 81 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 81 L C 2.534 179.477 176.870 0.123 0.000 1.077 81 L CA 1.235 56.122 54.840 0.078 0.000 0.747 81 L CB -0.594 41.536 42.059 0.118 0.000 0.896 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 L N -0.338 120.984 121.223 0.165 0.000 2.046 82 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 82 L C 2.904 179.813 176.870 0.065 0.000 1.077 82 L CA 1.140 56.064 54.840 0.139 0.000 0.747 82 L CB -0.732 41.373 42.059 0.075 0.000 0.896 82 L HN 0.230 nan 8.230 nan 0.000 0.432 83 A N -0.552 122.292 122.820 0.039 0.000 1.940 83 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 83 A C 2.070 179.665 177.584 0.019 0.000 1.176 83 A CA 1.475 53.525 52.037 0.021 0.000 0.631 83 A CB -0.402 18.604 19.000 0.011 0.000 0.814 83 A HN 0.534 nan 8.150 nan 0.000 0.446 84 Q N -1.731 118.081 119.800 0.020 0.000 2.365 84 Q HA 0.281 4.621 4.340 -0.000 0.000 0.203 84 Q C 1.026 177.030 176.000 0.008 0.000 0.929 84 Q CA 0.360 56.169 55.803 0.010 0.000 0.948 84 Q CB 0.219 28.959 28.738 0.003 0.000 1.043 84 Q HN 0.880 nan 8.270 nan 0.000 0.505 85 G N 0.501 109.314 108.800 0.021 0.000 2.179 85 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 85 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 85 G C 0.278 175.187 174.900 0.015 0.000 0.990 85 G CA -0.191 44.919 45.100 0.017 0.000 0.646 85 G HN 0.498 nan 8.290 nan 0.000 0.517 86 A N 0.208 123.033 122.820 0.007 0.000 2.520 86 A HA 0.655 4.975 4.320 -0.000 0.000 0.245 86 A C 1.314 178.929 177.584 0.052 0.000 1.072 86 A CA 0.741 52.738 52.037 -0.066 0.000 0.761 86 A CB 0.243 19.112 19.000 -0.218 0.000 1.004 86 A HN 0.338 nan 8.150 nan 0.000 0.499 87 R N 1.161 121.659 120.500 -0.003 0.000 2.544 87 R HA 0.107 4.447 4.340 -0.000 0.000 0.303 87 R C -0.363 175.997 176.300 0.100 0.000 0.939 87 R CA 0.193 56.376 56.100 0.138 0.000 1.102 87 R CB 0.496 30.841 30.300 0.075 0.000 1.440 87 R HN 0.761 nan 8.270 nan 0.000 0.532 88 R N 0.642 121.068 120.500 -0.123 0.000 2.275 88 R HA 0.412 4.752 4.340 -0.000 0.000 0.326 88 R C -1.106 174.935 176.300 -0.431 0.000 0.973 88 R CA -0.262 55.725 56.100 -0.188 0.000 0.854 88 R CB 0.792 31.058 30.300 -0.057 0.000 1.156 88 R HN -0.222 nan 8.270 nan 0.000 0.487 89 F N 2.263 121.957 119.950 -0.426 0.000 2.508 89 F HA 0.497 5.024 4.527 -0.000 0.000 0.325 89 F C -0.302 175.157 175.800 -0.568 0.000 1.090 89 F CA -0.757 57.056 58.000 -0.312 0.000 0.945 89 F CB 1.250 40.191 39.000 -0.098 0.000 1.156 89 F HN 0.291 nan 8.300 nan 0.000 0.463 90 Y N -0.149 120.170 120.300 0.033 0.000 2.581 90 Y HA 0.493 5.042 4.550 -0.000 0.000 0.345 90 Y C -0.681 175.338 175.900 0.198 0.000 1.036 90 Y CA -1.352 56.794 58.100 0.076 0.000 1.042 90 Y CB 1.999 40.447 38.460 -0.019 0.000 1.289 90 Y HN 0.501 nan 8.280 nan 0.000 0.471 91 E N 1.213 121.646 120.200 0.388 0.000 2.234 91 E HA 0.820 5.170 4.350 -0.000 0.000 0.266 91 E C -1.613 175.161 176.600 0.289 0.000 0.877 91 E CA -0.933 55.679 56.400 0.354 0.000 0.758 91 E CB 1.443 31.356 29.700 0.355 0.000 1.170 91 E HN 0.770 nan 8.360 nan 0.000 0.415 92 A N 3.613 126.587 122.820 0.258 0.000 2.318 92 A HA 0.560 4.880 4.320 -0.000 0.000 0.324 92 A C -0.978 176.685 177.584 0.130 0.000 1.170 92 A CA -0.634 51.504 52.037 0.168 0.000 0.810 92 A CB 1.330 20.412 19.000 0.136 0.000 1.198 92 A HN 0.388 nan 8.150 nan 0.000 0.484 93 V N 3.472 123.436 119.914 0.084 0.000 2.394 93 V HA 0.573 4.692 4.120 -0.000 0.000 0.282 93 V C 0.149 176.278 176.094 0.059 0.000 1.031 93 V CA -0.340 61.998 62.300 0.063 0.000 0.881 93 V CB 1.013 32.843 31.823 0.013 0.000 0.982 93 V HN 0.986 nan 8.190 nan 0.000 0.451 94 V N 1.866 121.830 119.914 0.084 0.000 3.001 94 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 94 V C 0.153 176.327 176.094 0.133 0.000 1.099 94 V CA -0.796 61.556 62.300 0.088 0.000 0.989 94 V CB 1.982 33.843 31.823 0.063 0.000 1.040 94 V HN 0.884 nan 8.190 nan 0.000 0.434 95 S N 1.564 117.346 115.700 0.137 0.000 2.572 95 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 95 S C -1.589 173.058 174.600 0.079 0.000 1.341 95 S CA -0.240 58.049 58.200 0.149 0.000 1.043 95 S CB 0.652 63.926 63.200 0.124 0.000 0.887 95 S HN 0.743 nan 8.310 nan 0.000 0.516 96 P HA -0.001 nan 4.420 nan 0.000 0.215 96 P C 1.610 178.917 177.300 0.012 0.000 1.153 96 P CA 1.579 64.685 63.100 0.010 0.000 0.853 96 P CB -0.397 31.284 31.700 -0.032 0.000 0.788 97 G N -1.432 107.374 108.800 0.010 0.000 2.679 97 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.212 97 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.212 97 G C 0.710 175.622 174.900 0.019 0.000 1.137 97 G CA 0.369 45.475 45.100 0.010 0.000 0.787 97 G HN 0.215 nan 8.290 nan 0.000 0.534 101 A N 1.468 124.297 122.820 0.015 0.000 1.902 101 A HA 0.103 4.422 4.320 -0.000 0.000 0.217 101 A C 2.124 179.714 177.584 0.009 0.000 1.181 101 A CA 1.852 53.895 52.037 0.010 0.000 0.623 101 A CB -0.672 18.334 19.000 0.010 0.000 0.818 101 A HN 0.382 nan 8.150 nan 0.000 0.443 102 L N -0.033 121.198 121.223 0.013 0.000 1.989 102 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 102 L C 2.195 179.070 176.870 0.008 0.000 1.071 102 L CA 1.877 56.723 54.840 0.010 0.000 0.749 102 L CB -0.554 41.515 42.059 0.017 0.000 0.890 102 L HN 0.394 nan 8.230 nan 0.000 0.431 103 L N -0.536 120.697 121.223 0.016 0.000 2.265 103 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 103 L C 1.367 178.242 176.870 0.009 0.000 1.117 103 L CA 0.749 55.599 54.840 0.017 0.000 0.782 103 L CB -0.685 41.389 42.059 0.024 0.000 0.914 103 L HN 0.298 nan 8.230 nan 0.000 0.441 104 D N -0.207 120.196 120.400 0.006 0.000 2.339 104 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 104 D C 0.832 177.131 176.300 -0.001 0.000 1.050 104 D CA 0.193 54.194 54.000 0.002 0.000 0.856 104 D CB 0.210 41.011 40.800 0.002 0.000 0.922 104 D HN 0.200 nan 8.370 nan 0.000 0.518 105 L N 1.314 122.535 121.223 -0.003 0.000 2.467 105 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 105 L C -1.822 175.043 176.870 -0.008 0.000 1.205 105 L CA -1.483 53.353 54.840 -0.007 0.000 0.828 105 L CB -0.089 41.962 42.059 -0.012 0.000 1.101 105 L HN -0.270 nan 8.230 nan 0.000 0.479 106 P HA 0.013 nan 4.420 nan 0.000 0.267 106 P C -2.020 175.272 177.300 -0.012 0.000 1.200 106 P CA -0.805 62.289 63.100 -0.009 0.000 0.772 106 P CB 0.159 31.853 31.700 -0.010 0.000 0.855 107 P HA -0.258 nan 4.420 nan 0.000 0.217 107 P C 1.326 178.614 177.300 -0.020 0.000 1.162 107 P CA 1.693 64.787 63.100 -0.009 0.000 0.901 107 P CB -0.072 31.629 31.700 0.000 0.000 0.793 108 E N -0.720 119.469 120.200 -0.018 0.000 2.110 108 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 108 E C 2.014 178.589 176.600 -0.042 0.000 0.988 108 E CA 1.121 57.504 56.400 -0.028 0.000 0.804 108 E CB -0.423 29.266 29.700 -0.020 0.000 0.745 108 E HN 0.300 nan 8.360 nan 0.000 0.458 109 E N 0.938 121.117 120.200 -0.035 0.000 2.072 109 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 109 E C 2.009 178.577 176.600 -0.053 0.000 0.982 109 E CA 0.394 56.771 56.400 -0.040 0.000 0.803 109 E CB -0.297 29.387 29.700 -0.028 0.000 0.755 109 E HN 0.130 nan 8.360 nan 0.000 0.453 110 L N 0.110 121.304 121.223 -0.049 0.000 2.017 110 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 110 L C 2.194 179.000 176.870 -0.107 0.000 1.073 110 L CA 1.664 56.468 54.840 -0.060 0.000 0.745 110 L CB -0.997 41.039 42.059 -0.039 0.000 0.894 110 L HN 0.339 nan 8.230 nan 0.000 0.432 111 L N -0.007 121.146 121.223 -0.117 0.000 2.042 111 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 111 L C 2.636 179.365 176.870 -0.235 0.000 1.076 111 L CA 2.151 56.873 54.840 -0.196 0.000 0.749 111 L CB -0.870 41.102 42.059 -0.144 0.000 0.893 111 L HN 0.435 nan 8.230 nan 0.000 0.432 112 K N -0.771 119.535 120.400 -0.156 0.000 2.026 112 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 112 K C 2.437 178.951 176.600 -0.144 0.000 1.048 112 K CA 1.726 57.927 56.287 -0.142 0.000 0.929 112 K CB -0.170 32.276 32.500 -0.091 0.000 0.713 112 K HN 0.256 nan 8.250 nan 0.000 0.439 113 R N 0.520 120.949 120.500 -0.118 0.000 2.066 113 R HA -0.037 4.302 4.340 -0.000 0.000 0.232 113 R C 0.851 177.076 176.300 -0.125 0.000 1.131 113 R CA 0.794 56.836 56.100 -0.096 0.000 0.955 113 R CB -0.134 30.128 30.300 -0.064 0.000 0.851 113 R HN 0.002 nan 8.270 nan 0.000 0.432 117 I N -1.485 119.064 120.570 -0.034 0.000 3.860 117 I HA 0.656 4.826 4.170 -0.000 0.000 0.319 117 I C 0.865 177.012 176.117 0.051 0.000 1.279 117 I CA 0.402 61.704 61.300 0.003 0.000 1.220 117 I CB 0.442 38.441 38.000 -0.002 0.000 1.027 117 I HN 0.262 nan 8.210 nan 0.000 0.428 118 A N 2.040 124.909 122.820 0.083 0.000 2.388 118 A HA 0.466 4.786 4.320 -0.000 0.000 0.257 118 A C -0.467 177.267 177.584 0.248 0.000 1.095 118 A CA -0.236 51.925 52.037 0.206 0.000 0.791 118 A CB 0.143 19.362 19.000 0.365 0.000 1.029 118 A HN 0.440 nan 8.150 nan 0.000 0.489 119 N N 1.152 120.010 118.700 0.264 0.000 2.370 119 N HA 0.527 5.267 4.740 -0.000 0.000 0.303 119 N C -2.978 172.689 175.510 0.261 0.000 1.103 119 N CA -1.719 51.472 53.050 0.234 0.000 0.848 119 N CB 1.409 39.974 38.487 0.129 0.000 1.235 119 N HN 0.269 nan 8.380 nan 0.000 0.496 120 P HA 0.106 nan 4.420 nan 0.000 0.266 120 P C -0.655 176.624 177.300 -0.036 0.000 1.195 120 P CA 0.407 63.447 63.100 -0.100 0.000 0.768 120 P CB 0.541 32.182 31.700 -0.098 0.000 0.838 121 T N 1.126 115.645 114.554 -0.058 0.000 2.903 121 T HA 0.240 4.590 4.350 -0.000 0.000 0.299 121 T C -1.049 173.620 174.700 -0.052 0.000 1.093 121 T CA -0.503 61.596 62.100 -0.002 0.000 1.002 121 T CB 1.179 70.121 68.868 0.124 0.000 1.127 121 T HN 0.263 nan 8.240 nan 0.000 0.488 122 D N 2.835 123.160 120.400 -0.125 0.000 2.325 122 D HA 0.205 4.844 4.640 -0.000 0.000 0.251 122 D C -1.133 174.988 176.300 -0.299 0.000 1.196 122 D CA -2.222 51.668 54.000 -0.183 0.000 0.866 122 D CB 1.470 42.167 40.800 -0.171 0.000 1.101 122 D HN 0.089 nan 8.370 nan 0.000 0.476 123 P HA -0.101 nan 4.420 nan 0.000 0.221 123 P C 1.297 178.391 177.300 -0.344 0.000 1.145 123 P CA 0.666 63.456 63.100 -0.516 0.000 0.795 123 P CB 0.178 31.128 31.700 -1.249 0.000 0.775 124 G N 1.436 110.055 108.800 -0.302 0.000 2.470 124 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 124 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 124 G C 1.566 176.312 174.900 -0.256 0.000 1.121 124 G CA 0.602 45.567 45.100 -0.226 0.000 0.766 124 G HN 0.466 nan 8.290 nan 0.000 0.553 125 I N -3.089 117.235 120.570 -0.410 0.000 2.614 125 I HA -0.020 4.150 4.170 -0.000 0.000 0.258 125 I C 1.953 177.806 176.117 -0.440 0.000 1.189 125 I CA 0.928 61.959 61.300 -0.449 0.000 1.462 125 I CB -0.354 37.301 38.000 -0.575 0.000 1.092 125 I HN 0.178 nan 8.210 nan 0.000 0.442 126 Y N 1.272 121.474 120.300 -0.162 0.000 2.482 126 Y HA 0.398 4.948 4.550 0.000 0.000 0.270 126 Y C 1.237 177.046 175.900 -0.152 0.000 1.152 126 Y CA -0.517 57.473 58.100 -0.185 0.000 1.292 126 Y CB 0.010 38.312 38.460 -0.263 0.000 1.070 126 Y HN 0.098 nan 8.280 nan 0.000 0.528 127 L N 0.000 121.203 121.223 -0.033 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 127 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502