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 2qwz_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXELV FDKDGLSAYL EEVFPQIQGE FSIDALAKGE ITXRLNVQER DATA SEQUENCE HLRPGGTVSG PSXFALADVS VYALVLAHLG REALAVTTNA SLDFXRKPES DATA SEQUENCE GRDLLGQARL LKLGRTLAVG DILLFSEGXE APVARSTXTY SIPP 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.567 175.510 0.094 0.000 1.280 -5 N CA 0.000 53.092 53.050 0.071 0.000 0.885 -5 N CB 0.000 38.519 38.487 0.053 0.000 1.341 -4 L N 1.658 122.954 121.223 0.122 0.000 2.322 -4 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 -4 L C -0.865 176.130 176.870 0.208 0.000 1.036 -4 L CA -0.828 54.102 54.840 0.151 0.000 0.807 -4 L CB 0.641 42.780 42.059 0.133 0.000 1.226 -4 L HN 0.151 nan 8.230 nan 0.000 0.433 -3 Y N 5.167 125.519 120.300 0.086 0.000 2.361 -3 Y HA 0.656 5.206 4.550 -0.000 0.000 0.332 -3 Y C -0.961 175.021 175.900 0.137 0.000 1.101 -3 Y CA -0.988 57.133 58.100 0.034 0.000 1.137 -3 Y CB 1.093 39.548 38.460 -0.008 0.000 1.207 -3 Y HN 0.500 nan 8.280 nan 0.000 0.463 -2 F N 1.169 120.553 119.950 -0.944 0.000 2.668 -2 F HA 0.595 5.122 4.527 -0.000 0.000 0.309 -2 F C -1.743 173.496 175.800 -0.935 0.000 1.117 -2 F CA -1.431 56.096 58.000 -0.788 0.000 0.951 -2 F CB 1.128 39.913 39.000 -0.358 0.000 1.323 -2 F HN 0.311 nan 8.300 nan 0.000 0.451 -1 Q N 1.705 121.242 119.800 -0.438 0.000 2.288 -1 Q HA 0.609 4.949 4.340 -0.000 0.000 0.258 -1 Q C 0.349 176.290 176.000 -0.099 0.000 0.957 -1 Q CA 0.766 56.407 55.803 -0.269 0.000 0.919 -1 Q CB 1.083 29.784 28.738 -0.061 0.000 1.185 -1 Q HN 1.282 nan 8.270 nan 0.000 0.408 3 L N 3.982 125.111 121.223 -0.156 0.000 2.349 3 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 3 L C 1.388 178.169 176.870 -0.149 0.000 1.115 3 L CA -0.405 54.276 54.840 -0.265 0.000 0.820 3 L CB 1.046 42.989 42.059 -0.194 0.000 1.135 3 L HN 0.650 nan 8.230 nan 0.000 0.445 4 V N -1.083 118.738 119.914 -0.156 0.000 3.621 4 V HA 0.304 4.424 4.120 -0.000 0.000 0.285 4 V C 0.073 175.964 176.094 -0.338 0.000 1.346 4 V CA 0.122 62.286 62.300 -0.227 0.000 1.104 4 V CB -0.592 31.062 31.823 -0.282 0.000 0.913 4 V HN 0.403 nan 8.190 nan 0.000 0.432 5 F N 1.826 121.696 119.950 -0.135 0.000 2.577 5 F HA 0.716 5.242 4.527 -0.000 0.000 0.318 5 F C 0.004 175.754 175.800 -0.084 0.000 1.065 5 F CA -1.178 56.759 58.000 -0.104 0.000 0.929 5 F CB 1.796 40.733 39.000 -0.105 0.000 1.237 5 F HN 0.181 nan 8.300 nan 0.000 0.468 6 D N 0.573 121.083 120.400 0.183 0.000 2.478 6 D HA 0.235 4.875 4.640 -0.000 0.000 0.263 6 D C 0.819 177.173 176.300 0.091 0.000 1.153 6 D CA -0.664 53.393 54.000 0.095 0.000 1.038 6 D CB 0.755 41.589 40.800 0.056 0.000 1.120 6 D HN 0.484 nan 8.370 nan 0.000 0.564 7 K N -0.623 119.806 120.400 0.049 0.000 2.020 7 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 7 K C 1.047 177.666 176.600 0.032 0.000 1.050 7 K CA 1.793 58.098 56.287 0.030 0.000 0.929 7 K CB -0.135 32.380 32.500 0.026 0.000 0.714 7 K HN 0.331 nan 8.250 nan 0.000 0.443 8 D N -0.611 119.816 120.400 0.046 0.000 2.144 8 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 8 D C 1.797 178.138 176.300 0.068 0.000 0.978 8 D CA 1.341 55.370 54.000 0.048 0.000 0.833 8 D CB -0.448 40.379 40.800 0.046 0.000 0.961 8 D HN 0.498 nan 8.370 nan 0.000 0.470 9 G N 0.426 109.295 108.800 0.116 0.000 2.443 9 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 9 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 9 G C 1.568 176.520 174.900 0.086 0.000 1.131 9 G CA 0.284 45.511 45.100 0.212 0.000 0.775 9 G HN 0.212 nan 8.290 nan 0.000 0.547 10 L N 0.879 122.045 121.223 -0.095 0.000 2.068 10 L HA 0.132 4.472 4.340 -0.000 0.000 0.204 10 L C 2.937 179.719 176.870 -0.147 0.000 1.076 10 L CA 1.871 56.478 54.840 -0.390 0.000 0.753 10 L CB -0.585 41.295 42.059 -0.297 0.000 0.910 10 L HN 0.141 nan 8.230 nan 0.000 0.439 11 S N 0.020 115.695 115.700 -0.042 0.000 2.374 11 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 11 S C 2.052 176.664 174.600 0.020 0.000 1.037 11 S CA 1.345 59.549 58.200 0.008 0.000 1.024 11 S CB -0.651 62.564 63.200 0.026 0.000 0.861 11 S HN 0.652 nan 8.310 nan 0.000 0.456 12 A N -0.035 122.804 122.820 0.031 0.000 1.929 12 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 12 A C 1.951 179.564 177.584 0.048 0.000 1.176 12 A CA 1.155 53.222 52.037 0.050 0.000 0.628 12 A CB -0.774 18.276 19.000 0.084 0.000 0.816 12 A HN 0.559 nan 8.150 nan 0.000 0.444 13 Y N 0.250 120.496 120.300 -0.091 0.000 2.373 13 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 13 Y C 1.813 177.641 175.900 -0.119 0.000 1.129 13 Y CA 1.281 59.312 58.100 -0.116 0.000 1.226 13 Y CB -0.116 38.188 38.460 -0.262 0.000 1.000 13 Y HN 0.210 nan 8.280 nan 0.000 0.549 14 L N -0.496 120.680 121.223 -0.079 0.000 2.131 14 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 14 L C 2.150 179.016 176.870 -0.008 0.000 1.087 14 L CA 1.270 56.105 54.840 -0.008 0.000 0.767 14 L CB -0.339 41.812 42.059 0.153 0.000 0.917 14 L HN 0.159 nan 8.230 nan 0.000 0.441 15 E N -0.182 120.012 120.200 -0.009 0.000 2.152 15 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 15 E C 1.890 178.448 176.600 -0.070 0.000 0.983 15 E CA 0.899 57.303 56.400 0.007 0.000 0.818 15 E CB 0.096 29.809 29.700 0.021 0.000 0.758 15 E HN 0.463 nan 8.360 nan 0.000 0.467 16 E N 0.830 120.933 120.200 -0.161 0.000 2.007 16 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 16 E C 2.115 178.517 176.600 -0.330 0.000 0.999 16 E CA 1.208 57.479 56.400 -0.216 0.000 0.811 16 E CB 0.042 29.602 29.700 -0.233 0.000 0.762 16 E HN 0.010 nan 8.360 nan 0.000 0.450 17 V N 0.137 119.683 119.914 -0.614 0.000 2.490 17 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 17 V C 0.282 175.893 176.094 -0.805 0.000 1.061 17 V CA 1.234 63.044 62.300 -0.816 0.000 1.064 17 V CB -0.341 30.750 31.823 -1.219 0.000 0.670 17 V HN 0.215 nan 8.190 nan 0.000 0.461 18 F N -0.675 119.212 119.950 -0.105 0.000 2.564 18 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 18 F C -1.836 173.950 175.800 -0.024 0.000 1.127 18 F CA -2.732 55.238 58.000 -0.049 0.000 1.170 18 F CB 0.720 39.702 39.000 -0.030 0.000 1.397 18 F HN -0.000 nan 8.300 nan 0.000 0.493 19 P HA -0.148 nan 4.420 nan 0.000 0.218 19 P C 1.873 179.224 177.300 0.086 0.000 1.149 19 P CA 1.768 64.909 63.100 0.069 0.000 0.817 19 P CB 0.232 31.954 31.700 0.037 0.000 0.785 20 Q N 0.357 120.222 119.800 0.108 0.000 2.170 20 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 20 Q C 2.002 178.056 176.000 0.090 0.000 0.976 20 Q CA 1.978 57.832 55.803 0.085 0.000 0.858 20 Q CB -1.822 26.964 28.738 0.079 0.000 0.907 20 Q HN 0.541 nan 8.270 nan 0.000 0.433 21 I N -1.940 118.720 120.570 0.150 0.000 2.493 21 I HA 0.141 4.311 4.170 -0.000 0.000 0.254 21 I C 1.633 177.819 176.117 0.115 0.000 1.160 21 I CA 0.960 62.374 61.300 0.190 0.000 1.445 21 I CB -0.891 37.280 38.000 0.285 0.000 1.086 21 I HN 0.393 nan 8.210 nan 0.000 0.433 22 Q N 1.917 121.771 119.800 0.091 0.000 2.247 22 Q HA 0.413 4.753 4.340 -0.000 0.000 0.288 22 Q C 1.251 177.261 176.000 0.016 0.000 1.079 22 Q CA 0.610 56.445 55.803 0.053 0.000 0.932 22 Q CB -0.677 28.087 28.738 0.045 0.000 1.133 22 Q HN 1.126 nan 8.270 nan 0.000 0.377 23 G N 0.866 109.664 108.800 -0.004 0.000 2.279 23 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.223 23 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.223 23 G C 1.010 175.847 174.900 -0.105 0.000 1.015 23 G CA 0.813 45.890 45.100 -0.038 0.000 0.621 23 G HN 0.840 nan 8.290 nan 0.000 0.506 24 E N -1.028 119.072 120.200 -0.167 0.000 2.228 24 E HA 0.411 4.760 4.350 -0.000 0.000 0.197 24 E C -0.281 176.015 176.600 -0.507 0.000 0.909 24 E CA -0.257 55.896 56.400 -0.411 0.000 0.911 24 E CB 0.359 29.686 29.700 -0.622 0.000 0.887 24 E HN 0.280 nan 8.360 nan 0.000 0.481 25 F N 1.269 121.222 119.950 0.004 0.000 2.444 25 F HA 0.376 4.903 4.527 0.000 0.000 0.342 25 F C -0.181 175.628 175.800 0.016 0.000 1.121 25 F CA -0.825 57.179 58.000 0.008 0.000 0.997 25 F CB 2.020 41.021 39.000 0.003 0.000 1.130 25 F HN -0.107 nan 8.300 nan 0.000 0.454 26 S N 2.751 118.572 115.700 0.201 0.000 2.549 26 S HA 0.744 5.214 4.470 -0.000 0.000 0.280 26 S C -0.898 173.762 174.600 0.101 0.000 1.109 26 S CA -0.938 57.334 58.200 0.121 0.000 0.905 26 S CB 1.450 64.694 63.200 0.073 0.000 1.081 26 S HN 0.448 nan 8.310 nan 0.000 0.477 27 I N 2.798 123.410 120.570 0.071 0.000 2.379 27 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 27 I C 0.253 176.395 176.117 0.043 0.000 1.063 27 I CA -0.456 60.875 61.300 0.051 0.000 1.351 27 I CB 0.499 38.518 38.000 0.033 0.000 1.410 27 I HN 0.681 nan 8.210 nan 0.000 0.505 28 D N 4.949 125.374 120.400 0.042 0.000 2.149 28 D HA 0.086 4.726 4.640 -0.000 0.000 0.201 28 D C 0.645 176.960 176.300 0.025 0.000 0.972 28 D CA 0.964 54.983 54.000 0.032 0.000 0.835 28 D CB 0.348 41.166 40.800 0.030 0.000 0.966 28 D HN 0.647 nan 8.370 nan 0.000 0.476 29 A N -0.491 122.345 122.820 0.026 0.000 2.594 29 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 29 A C -2.011 175.588 177.584 0.025 0.000 1.071 29 A CA -0.586 51.465 52.037 0.023 0.000 0.685 29 A CB 1.501 20.513 19.000 0.020 0.000 1.285 29 A HN 0.053 nan 8.150 nan 0.000 0.405 30 L N 0.778 122.016 121.223 0.025 0.000 2.464 30 L HA 0.912 5.252 4.340 -0.000 0.000 0.266 30 L C -0.324 176.565 176.870 0.031 0.000 0.965 30 L CA 0.328 55.184 54.840 0.027 0.000 0.833 30 L CB 1.706 43.775 42.059 0.017 0.000 1.296 30 L HN 1.689 nan 8.230 nan 0.000 0.405 31 A N 3.962 126.811 122.820 0.049 0.000 2.569 31 A HA 0.562 4.882 4.320 -0.000 0.000 0.290 31 A C 0.333 177.976 177.584 0.100 0.000 1.136 31 A CA -0.541 51.531 52.037 0.059 0.000 0.710 31 A CB 1.372 20.410 19.000 0.063 0.000 1.303 31 A HN 0.761 nan 8.150 nan 0.000 0.413 32 K N -0.114 120.354 120.400 0.113 0.000 2.074 32 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 32 K C 1.601 178.462 176.600 0.436 0.000 1.048 32 K CA 1.964 58.379 56.287 0.213 0.000 0.926 32 K CB -0.077 32.502 32.500 0.132 0.000 0.713 32 K HN 0.768 nan 8.250 nan 0.000 0.444 33 G N 0.277 109.267 108.800 0.317 0.000 2.887 33 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.211 33 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.211 33 G C -0.106 174.909 174.900 0.192 0.000 1.152 33 G CA -0.061 45.271 45.100 0.388 0.000 0.769 33 G HN 0.220 nan 8.290 nan 0.000 0.541 34 E N -0.900 119.393 120.200 0.155 0.000 2.392 34 E HA 0.573 4.922 4.350 -0.000 0.000 0.279 34 E C -1.826 174.816 176.600 0.071 0.000 0.964 34 E CA -0.717 55.734 56.400 0.085 0.000 0.777 34 E CB 2.828 32.572 29.700 0.074 0.000 1.249 34 E HN 0.066 nan 8.360 nan 0.000 0.449 35 I N 0.735 121.332 120.570 0.045 0.000 2.769 35 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 35 I C -0.970 175.167 176.117 0.034 0.000 1.128 35 I CA -0.171 61.150 61.300 0.035 0.000 1.031 35 I CB 2.323 40.336 38.000 0.022 0.000 1.235 35 I HN 0.536 nan 8.210 nan 0.000 0.423 39 L N 4.209 125.544 121.223 0.188 0.000 2.265 39 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 39 L C -0.541 176.305 176.870 -0.040 0.000 1.033 39 L CA -0.680 54.194 54.840 0.058 0.000 0.814 39 L CB 1.048 43.182 42.059 0.125 0.000 1.203 39 L HN 0.618 nan 8.230 nan 0.000 0.423 40 N N 4.242 122.872 118.700 -0.116 0.000 2.400 40 N HA -0.054 4.686 4.740 -0.000 0.000 0.267 40 N C 0.731 176.161 175.510 -0.135 0.000 1.208 40 N CA 0.221 53.209 53.050 -0.104 0.000 0.951 40 N CB 1.313 39.734 38.487 -0.109 0.000 1.227 40 N HN 0.595 nan 8.380 nan 0.000 0.488 41 V N 3.899 123.758 119.914 -0.092 0.000 2.594 41 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 41 V C 2.145 178.153 176.094 -0.145 0.000 1.069 41 V CA 1.878 64.120 62.300 -0.096 0.000 1.082 41 V CB -0.461 31.333 31.823 -0.049 0.000 0.680 41 V HN 0.804 nan 8.190 nan 0.000 0.469 42 Q N -0.335 119.374 119.800 -0.152 0.000 2.096 42 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 42 Q C 2.241 177.968 176.000 -0.455 0.000 0.982 42 Q CA 1.914 57.586 55.803 -0.218 0.000 0.850 42 Q CB -0.280 28.374 28.738 -0.139 0.000 0.901 42 Q HN 0.715 nan 8.270 nan 0.000 0.422 43 E N 0.297 120.277 120.200 -0.367 0.000 2.396 43 E HA -0.186 4.163 4.350 -0.000 0.000 0.200 43 E C 1.253 177.603 176.600 -0.416 0.000 1.023 43 E CA 0.632 56.789 56.400 -0.406 0.000 0.857 43 E CB 0.172 29.736 29.700 -0.227 0.000 0.775 43 E HN 0.275 nan 8.360 nan 0.000 0.525 44 R N -0.255 120.035 120.500 -0.351 0.000 2.280 44 R HA 0.027 4.366 4.340 -0.000 0.000 0.195 44 R C -0.003 176.247 176.300 -0.083 0.000 0.935 44 R CA -0.009 55.990 56.100 -0.169 0.000 1.033 44 R CB -0.216 30.017 30.300 -0.112 0.000 0.964 44 R HN 0.272 nan 8.270 nan 0.000 0.489 45 H N 0.803 119.856 119.070 -0.029 0.000 2.499 45 H HA -0.163 4.393 4.556 -0.000 0.000 0.321 45 H C -0.262 175.056 175.328 -0.018 0.000 1.026 45 H CA 0.637 56.672 56.048 -0.021 0.000 1.077 45 H CB -2.018 27.732 29.762 -0.021 0.000 1.612 45 H HN 0.129 nan 8.280 nan 0.000 0.374 46 L N -0.102 121.146 121.223 0.041 0.000 2.360 46 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 46 L C 1.513 178.400 176.870 0.028 0.000 1.057 46 L CA -0.502 54.353 54.840 0.025 0.000 0.803 46 L CB 0.759 42.818 42.059 0.000 0.000 1.207 46 L HN 0.515 nan 8.230 nan 0.000 0.445 47 R N 1.965 122.476 120.500 0.020 0.000 2.734 47 R HA 0.326 4.666 4.340 -0.000 0.000 0.266 47 R C -2.438 173.868 176.300 0.010 0.000 1.044 47 R CA -1.275 54.834 56.100 0.015 0.000 1.128 47 R CB -1.536 28.769 30.300 0.009 0.000 1.010 47 R HN 0.433 nan 8.270 nan 0.000 0.461 48 P HA 0.122 nan 4.420 nan 0.000 0.264 48 P C 1.053 178.356 177.300 0.004 0.000 1.179 48 P CA 1.652 64.756 63.100 0.007 0.000 0.763 48 P CB 0.788 32.492 31.700 0.006 0.000 0.806 49 G N 1.387 110.189 108.800 0.003 0.000 2.245 49 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 49 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 49 G C 0.694 175.595 174.900 0.000 0.000 0.985 49 G CA 0.080 45.181 45.100 0.002 0.000 0.625 49 G HN 0.925 nan 8.290 nan 0.000 0.536 50 G N 0.002 108.802 108.800 0.000 0.000 2.527 50 G HA2 0.641 4.601 3.960 -0.000 0.000 0.248 50 G HA3 0.641 4.601 3.960 -0.000 0.000 0.248 50 G C 0.265 175.164 174.900 -0.003 0.000 1.231 50 G CA 1.143 46.241 45.100 -0.003 0.000 0.838 50 G HN 1.457 nan 8.290 nan 0.000 0.570 51 T N -2.086 112.465 114.554 -0.005 0.000 2.906 51 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 51 T C -0.174 174.524 174.700 -0.002 0.000 1.075 51 T CA -0.801 61.299 62.100 -0.001 0.000 1.005 51 T CB 1.520 70.389 68.868 0.001 0.000 1.136 51 T HN 0.449 nan 8.240 nan 0.000 0.498 52 V N 3.336 123.255 119.914 0.008 0.000 2.694 52 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 52 V C 1.359 177.460 176.094 0.012 0.000 1.054 52 V CA 0.063 62.373 62.300 0.017 0.000 1.161 52 V CB 0.394 32.240 31.823 0.039 0.000 0.916 52 V HN 1.197 nan 8.190 nan 0.000 0.490 53 S N 3.878 119.585 115.700 0.011 0.000 2.624 53 S HA 0.362 4.831 4.470 -0.000 0.000 0.263 53 S C 1.401 176.006 174.600 0.007 0.000 1.287 53 S CA -0.100 58.092 58.200 -0.013 0.000 0.990 53 S CB 1.343 64.537 63.200 -0.010 0.000 0.950 53 S HN 0.972 nan 8.310 nan 0.000 0.561 54 G N 0.809 109.567 108.800 -0.070 0.000 2.402 54 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 54 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 54 G C -0.991 174.009 174.900 0.165 0.000 1.162 54 G CA 0.436 45.518 45.100 -0.030 0.000 0.777 54 G HN 0.664 nan 8.290 nan 0.000 0.539 55 P HA 0.025 nan 4.420 nan 0.000 0.218 55 P C 1.259 178.685 177.300 0.210 0.000 1.148 55 P CA 0.679 63.850 63.100 0.119 0.000 0.822 55 P CB 0.117 31.832 31.700 0.026 0.000 0.784 59 A N 1.275 124.236 122.820 0.234 0.000 1.883 59 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 59 A C 1.909 179.346 177.584 -0.245 0.000 1.186 59 A CA 2.234 54.330 52.037 0.098 0.000 0.624 59 A CB -1.105 18.094 19.000 0.332 0.000 0.822 59 A HN 0.545 nan 8.150 nan 0.000 0.444 60 L N -0.340 120.818 121.223 -0.107 0.000 2.017 60 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 60 L C 2.696 179.405 176.870 -0.268 0.000 1.073 60 L CA 2.307 57.004 54.840 -0.238 0.000 0.745 60 L CB -0.957 41.157 42.059 0.092 0.000 0.894 60 L HN 0.352 nan 8.230 nan 0.000 0.432 61 A N -0.817 121.869 122.820 -0.224 0.000 1.877 61 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 61 A C 2.138 179.557 177.584 -0.275 0.000 1.186 61 A CA 1.948 53.843 52.037 -0.236 0.000 0.620 61 A CB -1.011 17.828 19.000 -0.270 0.000 0.822 61 A HN 0.581 nan 8.150 nan 0.000 0.443 62 D N -0.772 119.379 120.400 -0.415 0.000 2.123 62 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 62 D C 1.854 178.056 176.300 -0.162 0.000 0.976 62 D CA 1.339 55.159 54.000 -0.300 0.000 0.831 62 D CB -0.296 40.199 40.800 -0.507 0.000 0.974 62 D HN 0.098 nan 8.370 nan 0.000 0.469 63 V N -0.107 119.612 119.914 -0.326 0.000 2.343 63 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 63 V C 2.310 178.312 176.094 -0.154 0.000 1.051 63 V CA 2.276 64.386 62.300 -0.316 0.000 1.036 63 V CB -0.509 30.917 31.823 -0.661 0.000 0.654 63 V HN 0.211 nan 8.190 nan 0.000 0.451 64 S N -0.282 115.310 115.700 -0.180 0.000 2.353 64 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 64 S C 1.834 176.401 174.600 -0.055 0.000 1.035 64 S CA 1.784 59.926 58.200 -0.096 0.000 1.025 64 S CB -0.298 62.850 63.200 -0.087 0.000 0.902 64 S HN 0.494 nan 8.310 nan 0.000 0.440 65 V N 0.378 120.271 119.914 -0.035 0.000 2.488 65 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 65 V C 1.919 177.905 176.094 -0.180 0.000 1.046 65 V CA 1.467 63.745 62.300 -0.037 0.000 1.053 65 V CB -0.817 31.065 31.823 0.098 0.000 0.679 65 V HN 0.516 nan 8.190 nan 0.000 0.458 66 Y N 1.833 121.950 120.300 -0.305 0.000 2.128 66 Y HA -0.260 4.289 4.550 -0.000 0.000 0.284 66 Y C 2.423 178.196 175.900 -0.212 0.000 1.154 66 Y CA 1.695 59.531 58.100 -0.440 0.000 1.149 66 Y CB -0.535 37.793 38.460 -0.220 0.000 0.976 66 Y HN 0.149 nan 8.280 nan 0.000 0.505 67 A N -0.088 122.695 122.820 -0.063 0.000 1.902 67 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 67 A C 2.166 179.675 177.584 -0.125 0.000 1.181 67 A CA 1.805 53.797 52.037 -0.076 0.000 0.623 67 A CB -1.211 17.793 19.000 0.006 0.000 0.818 67 A HN 0.514 nan 8.150 nan 0.000 0.443 68 L N -0.218 120.951 121.223 -0.090 0.000 2.083 68 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 68 L C 2.474 179.364 176.870 0.033 0.000 1.083 68 L CA 1.596 56.437 54.840 0.001 0.000 0.752 68 L CB -0.457 41.598 42.059 -0.006 0.000 0.899 68 L HN 0.183 nan 8.230 nan 0.000 0.433 69 V N -0.702 119.103 119.914 -0.182 0.000 2.295 69 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 69 V C 2.521 178.530 176.094 -0.142 0.000 1.049 69 V CA 1.857 64.029 62.300 -0.212 0.000 1.024 69 V CB -0.513 31.060 31.823 -0.416 0.000 0.648 69 V HN 0.380 nan 8.190 nan 0.000 0.447 70 L N -0.001 121.046 121.223 -0.293 0.000 2.083 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 70 L C 2.691 179.581 176.870 0.034 0.000 1.083 70 L CA 1.503 56.232 54.840 -0.184 0.000 0.752 70 L CB -0.731 41.150 42.059 -0.296 0.000 0.899 70 L HN 0.407 nan 8.230 nan 0.000 0.433 71 A N -0.660 122.174 122.820 0.022 0.000 2.024 71 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 71 A C 1.795 179.367 177.584 -0.020 0.000 1.164 71 A CA 1.899 53.985 52.037 0.081 0.000 0.643 71 A CB -0.639 18.334 19.000 -0.045 0.000 0.806 71 A HN 0.509 nan 8.150 nan 0.000 0.451 72 H N -1.422 117.677 119.070 0.049 0.000 2.451 72 H HA 0.296 4.852 4.556 -0.000 0.000 0.294 72 H C 1.738 177.064 175.328 -0.003 0.000 1.028 72 H CA 1.077 57.143 56.048 0.031 0.000 1.349 72 H CB 0.082 29.871 29.762 0.046 0.000 1.444 72 H HN 0.341 nan 8.280 nan 0.000 0.538 73 L N -0.743 120.536 121.223 0.093 0.000 2.416 73 L HA 0.261 4.601 4.340 -0.000 0.000 0.216 73 L C 0.888 177.746 176.870 -0.020 0.000 1.098 73 L CA 0.343 55.197 54.840 0.024 0.000 0.840 73 L CB -0.000 42.058 42.059 -0.001 0.000 0.981 73 L HN 0.492 nan 8.230 nan 0.000 0.462 74 G N 0.313 109.112 108.800 -0.002 0.000 2.698 74 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 74 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 74 G C 0.311 175.160 174.900 -0.085 0.000 1.345 74 G CA -0.083 44.967 45.100 -0.084 0.000 0.871 74 G HN 0.102 nan 8.290 nan 0.000 0.540 75 R N 0.031 120.410 120.500 -0.201 0.000 2.073 75 R HA 0.118 4.458 4.340 -0.000 0.000 0.234 75 R C 2.749 179.053 176.300 0.007 0.000 1.134 75 R CA 2.335 58.307 56.100 -0.212 0.000 0.952 75 R CB -0.519 29.688 30.300 -0.156 0.000 0.850 75 R HN 0.925 nan 8.270 nan 0.000 0.433 76 E N 1.058 121.253 120.200 -0.009 0.000 2.485 76 E HA 0.269 4.618 4.350 -0.000 0.000 0.194 76 E C 0.159 176.781 176.600 0.037 0.000 1.098 76 E CA 0.589 57.005 56.400 0.027 0.000 0.878 76 E CB 0.036 29.739 29.700 0.005 0.000 0.939 76 E HN 0.457 nan 8.360 nan 0.000 0.503 77 A N -0.437 122.406 122.820 0.037 0.000 2.288 77 A HA 0.741 5.061 4.320 -0.000 0.000 0.320 77 A C 0.073 177.707 177.584 0.082 0.000 1.217 77 A CA 0.167 52.228 52.037 0.040 0.000 0.840 77 A CB 0.866 19.870 19.000 0.007 0.000 1.179 77 A HN 1.325 nan 8.150 nan 0.000 0.504 78 L N 1.980 123.263 121.223 0.099 0.000 2.506 78 L HA 0.789 5.129 4.340 -0.000 0.000 0.247 78 L C 0.600 177.575 176.870 0.174 0.000 1.141 78 L CA -0.193 54.740 54.840 0.155 0.000 0.973 78 L CB -0.413 41.724 42.059 0.130 0.000 1.319 78 L HN 1.391 nan 8.230 nan 0.000 0.455 79 A N 1.762 124.704 122.820 0.202 0.000 2.451 79 A HA 0.626 4.946 4.320 -0.000 0.000 0.266 79 A C 0.181 177.997 177.584 0.387 0.000 1.119 79 A CA -0.139 52.040 52.037 0.236 0.000 0.786 79 A CB 0.172 19.212 19.000 0.066 0.000 1.061 79 A HN 1.331 nan 8.150 nan 0.000 0.503 80 V N 3.547 123.650 119.914 0.316 0.000 2.398 80 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 80 V C 0.516 176.769 176.094 0.265 0.000 1.026 80 V CA -0.563 61.897 62.300 0.266 0.000 0.868 80 V CB 1.377 33.293 31.823 0.157 0.000 0.982 80 V HN 0.914 nan 8.190 nan 0.000 0.443 81 T N 3.375 118.061 114.554 0.220 0.000 2.867 81 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 81 T C 1.261 175.922 174.700 -0.065 0.000 0.989 81 T CA 0.550 62.608 62.100 -0.070 0.000 1.159 81 T CB 0.710 69.538 68.868 -0.067 0.000 0.928 81 T HN 1.016 nan 8.240 nan 0.000 0.538 82 T N -0.404 114.073 114.554 -0.129 0.000 3.018 82 T HA 0.179 4.529 4.350 -0.000 0.000 0.246 82 T C 0.546 175.199 174.700 -0.078 0.000 1.026 82 T CA -0.307 61.753 62.100 -0.066 0.000 1.081 82 T CB 0.276 69.119 68.868 -0.042 0.000 0.970 82 T HN 0.597 nan 8.240 nan 0.000 0.475 83 N N 0.210 118.828 118.700 -0.136 0.000 2.331 83 N HA 0.548 5.288 4.740 -0.000 0.000 0.280 83 N C -2.169 173.266 175.510 -0.125 0.000 1.155 83 N CA -0.427 52.565 53.050 -0.096 0.000 0.822 83 N CB 2.285 40.726 38.487 -0.078 0.000 1.619 83 N HN 0.396 nan 8.380 nan 0.000 0.476 84 A N 1.163 123.960 122.820 -0.038 0.000 2.455 84 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 84 A C -1.044 176.543 177.584 0.005 0.000 1.040 84 A CA -0.548 51.476 52.037 -0.022 0.000 0.697 84 A CB 1.254 20.348 19.000 0.157 0.000 1.265 84 A HN 0.678 nan 8.150 nan 0.000 0.407 85 S N 1.158 116.829 115.700 -0.048 0.000 2.548 85 S HA 0.894 5.364 4.470 -0.000 0.000 0.286 85 S C -1.193 173.339 174.600 -0.114 0.000 1.098 85 S CA -0.612 57.556 58.200 -0.053 0.000 0.930 85 S CB 1.270 64.434 63.200 -0.060 0.000 1.070 85 S HN 0.776 nan 8.310 nan 0.000 0.480 86 L N 1.911 123.039 121.223 -0.159 0.000 2.464 86 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 86 L C -1.321 175.268 176.870 -0.467 0.000 0.965 86 L CA -0.334 54.288 54.840 -0.363 0.000 0.833 86 L CB 2.343 44.114 42.059 -0.481 0.000 1.296 86 L HN 0.745 nan 8.230 nan 0.000 0.405 87 D N 2.770 122.887 120.400 -0.472 0.000 2.308 87 D HA 0.498 5.138 4.640 -0.000 0.000 0.242 87 D C -0.683 175.358 176.300 -0.431 0.000 1.059 87 D CA -0.154 53.636 54.000 -0.351 0.000 0.830 87 D CB 1.959 42.656 40.800 -0.171 0.000 1.161 87 D HN 0.065 nan 8.370 nan 0.000 0.494 91 K N 2.340 122.759 120.400 0.033 0.000 2.412 91 K HA 0.191 4.511 4.320 -0.000 0.000 0.284 91 K C -2.350 174.269 176.600 0.031 0.000 1.046 91 K CA -1.148 55.154 56.287 0.025 0.000 0.999 91 K CB 0.318 32.826 32.500 0.013 0.000 0.941 91 K HN 0.265 nan 8.250 nan 0.000 0.474 92 P HA 0.021 nan 4.420 nan 0.000 0.266 92 P C -0.633 176.686 177.300 0.032 0.000 1.193 92 P CA -0.005 63.119 63.100 0.040 0.000 0.770 92 P CB 0.383 32.109 31.700 0.042 0.000 0.836 93 E N 1.815 122.038 120.200 0.038 0.000 2.299 93 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 93 E C -0.190 176.424 176.600 0.024 0.000 1.043 93 E CA 0.036 56.455 56.400 0.031 0.000 0.895 93 E CB 0.073 29.794 29.700 0.036 0.000 1.011 93 E HN 0.221 nan 8.360 nan 0.000 0.432 94 S N 3.588 119.298 115.700 0.016 0.000 2.537 94 S HA 0.380 4.850 4.470 -0.000 0.000 0.286 94 S C 0.947 175.553 174.600 0.009 0.000 1.299 94 S CA 0.837 59.043 58.200 0.010 0.000 1.067 94 S CB -0.108 63.096 63.200 0.007 0.000 0.864 94 S HN 1.007 nan 8.310 nan 0.000 0.494 95 G N 4.374 113.177 108.800 0.004 0.000 2.141 95 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 95 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 95 G C -0.069 174.833 174.900 0.002 0.000 0.984 95 G CA -0.099 45.001 45.100 0.001 0.000 0.660 95 G HN 0.768 nan 8.290 nan 0.000 0.525 96 R N 0.098 120.603 120.500 0.008 0.000 2.750 96 R HA 0.482 4.822 4.340 -0.000 0.000 0.281 96 R C -0.990 175.320 176.300 0.017 0.000 0.972 96 R CA -1.104 55.005 56.100 0.015 0.000 0.912 96 R CB 1.191 31.508 30.300 0.028 0.000 1.187 96 R HN 0.094 nan 8.270 nan 0.000 0.464 97 D N 1.105 121.516 120.400 0.018 0.000 2.378 97 D HA 0.084 4.723 4.640 -0.000 0.000 0.238 97 D C -0.428 175.905 176.300 0.054 0.000 1.180 97 D CA 0.085 54.100 54.000 0.025 0.000 0.895 97 D CB 0.707 41.521 40.800 0.024 0.000 1.192 97 D HN 0.021 nan 8.370 nan 0.000 0.438 98 L N 1.322 122.587 121.223 0.071 0.000 2.307 98 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 98 L C -0.751 176.196 176.870 0.127 0.000 1.023 98 L CA -0.371 54.531 54.840 0.104 0.000 0.810 98 L CB 1.145 43.267 42.059 0.105 0.000 1.231 98 L HN 0.200 nan 8.230 nan 0.000 0.423 99 L N 3.446 124.764 121.223 0.158 0.000 2.329 99 L HA 0.689 5.029 4.340 -0.000 0.000 0.279 99 L C 0.386 177.376 176.870 0.199 0.000 1.014 99 L CA -0.683 54.257 54.840 0.166 0.000 0.814 99 L CB 1.748 43.900 42.059 0.155 0.000 1.257 99 L HN 0.705 nan 8.230 nan 0.000 0.424 100 G N 1.923 110.808 108.800 0.142 0.000 2.437 100 G HA2 0.506 4.466 3.960 -0.000 0.000 0.315 100 G HA3 0.506 4.466 3.960 -0.000 0.000 0.315 100 G C -0.715 174.252 174.900 0.111 0.000 1.210 100 G CA -0.328 44.838 45.100 0.109 0.000 0.943 100 G HN 0.605 nan 8.290 nan 0.000 0.471 101 Q N 1.347 121.244 119.800 0.161 0.000 2.465 101 Q HA 0.513 4.853 4.340 -0.000 0.000 0.237 101 Q C 0.146 176.192 176.000 0.076 0.000 1.051 101 Q CA -0.439 55.441 55.803 0.130 0.000 0.874 101 Q CB 1.828 30.683 28.738 0.194 0.000 1.207 101 Q HN 0.638 nan 8.270 nan 0.000 0.508 102 A N 3.391 126.231 122.820 0.034 0.000 2.293 102 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 102 A C -0.210 177.373 177.584 -0.002 0.000 1.119 102 A CA -0.623 51.414 52.037 0.000 0.000 0.823 102 A CB 0.638 19.625 19.000 -0.021 0.000 1.097 102 A HN 0.807 nan 8.150 nan 0.000 0.491 103 R N 1.357 121.839 120.500 -0.031 0.000 2.686 103 R HA 0.659 4.999 4.340 -0.000 0.000 0.283 103 R C -1.904 174.302 176.300 -0.156 0.000 0.978 103 R CA -0.826 55.240 56.100 -0.057 0.000 0.897 103 R CB 1.130 31.418 30.300 -0.021 0.000 1.192 103 R HN 0.475 nan 8.270 nan 0.000 0.457 104 L N 4.004 125.052 121.223 -0.292 0.000 2.278 104 L HA 0.262 4.601 4.340 -0.000 0.000 0.287 104 L C 0.171 176.592 176.870 -0.749 0.000 1.072 104 L CA -0.244 54.251 54.840 -0.576 0.000 0.819 104 L CB 0.990 42.542 42.059 -0.846 0.000 1.176 104 L HN 0.879 nan 8.230 nan 0.000 0.435 105 L N 3.791 124.733 121.223 -0.467 0.000 2.408 105 L HA 0.291 4.631 4.340 -0.000 0.000 0.215 105 L C 0.573 177.267 176.870 -0.293 0.000 1.081 105 L CA 0.115 54.774 54.840 -0.302 0.000 0.840 105 L CB -0.112 41.858 42.059 -0.147 0.000 1.002 105 L HN 0.600 nan 8.230 nan 0.000 0.468 106 K N 0.445 120.640 120.400 -0.342 0.000 2.557 106 K HA 0.429 4.749 4.320 -0.000 0.000 0.261 106 K C -1.991 174.488 176.600 -0.202 0.000 0.932 106 K CA -0.655 55.516 56.287 -0.194 0.000 0.829 106 K CB 2.420 34.867 32.500 -0.088 0.000 1.358 106 K HN -0.173 nan 8.250 nan 0.000 0.430 107 L N 3.300 124.465 121.223 -0.097 0.000 2.489 107 L HA 0.470 4.809 4.340 -0.000 0.000 0.257 107 L C -0.251 176.614 176.870 -0.008 0.000 1.215 107 L CA 0.005 54.806 54.840 -0.066 0.000 0.915 107 L CB 1.198 43.223 42.059 -0.056 0.000 1.146 107 L HN 0.825 nan 8.230 nan 0.000 0.494 108 G N 0.180 108.976 108.800 -0.006 0.000 2.531 108 G HA2 0.486 4.446 3.960 -0.000 0.000 0.281 108 G HA3 0.486 4.446 3.960 -0.000 0.000 0.281 108 G C 0.842 175.749 174.900 0.012 0.000 1.382 108 G CA 0.167 45.271 45.100 0.007 0.000 1.045 108 G HN 0.492 nan 8.290 nan 0.000 0.533 109 R N -1.584 118.925 120.500 0.015 0.000 2.090 109 R HA 0.050 4.389 4.340 -0.000 0.000 0.228 109 R C 2.447 178.759 176.300 0.020 0.000 1.110 109 R CA 2.575 58.685 56.100 0.016 0.000 0.973 109 R CB -1.369 28.941 30.300 0.016 0.000 0.869 109 R HN 0.927 nan 8.270 nan 0.000 0.440 110 T N -4.374 110.192 114.554 0.021 0.000 2.958 110 T HA 0.478 4.828 4.350 -0.000 0.000 0.256 110 T C 0.330 175.051 174.700 0.035 0.000 0.983 110 T CA -0.143 61.973 62.100 0.027 0.000 0.924 110 T CB 0.233 69.115 68.868 0.023 0.000 1.136 110 T HN 0.185 nan 8.240 nan 0.000 0.506 111 L N 1.232 122.473 121.223 0.029 0.000 2.455 111 L HA 0.816 5.156 4.340 -0.000 0.000 0.264 111 L C -1.099 175.788 176.870 0.029 0.000 0.968 111 L CA -1.358 53.504 54.840 0.036 0.000 0.827 111 L CB 2.258 44.329 42.059 0.020 0.000 1.317 111 L HN 0.234 nan 8.230 nan 0.000 0.407 112 A N 2.801 125.657 122.820 0.061 0.000 2.365 112 A HA 0.918 5.238 4.320 -0.000 0.000 0.318 112 A C -1.148 176.473 177.584 0.062 0.000 1.091 112 A CA -0.523 51.533 52.037 0.031 0.000 0.763 112 A CB 1.956 20.969 19.000 0.022 0.000 1.248 112 A HN 0.361 nan 8.150 nan 0.000 0.442 113 V N 0.712 120.613 119.914 -0.021 0.000 2.760 113 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 113 V C 0.399 176.445 176.094 -0.079 0.000 1.077 113 V CA 0.116 62.401 62.300 -0.024 0.000 0.910 113 V CB 1.996 33.787 31.823 -0.052 0.000 1.008 113 V HN 1.514 nan 8.190 nan 0.000 0.424 114 G N 2.231 111.006 108.800 -0.042 0.000 2.692 114 G HA2 0.750 4.710 3.960 -0.000 0.000 0.291 114 G HA3 0.750 4.710 3.960 -0.000 0.000 0.291 114 G C -2.100 172.762 174.900 -0.063 0.000 1.423 114 G CA -0.414 44.634 45.100 -0.086 0.000 0.843 114 G HN 0.779 nan 8.290 nan 0.000 0.486 115 D N -1.489 118.867 120.400 -0.073 0.000 2.585 115 D HA 0.804 5.444 4.640 -0.000 0.000 0.254 115 D C -0.763 175.503 176.300 -0.057 0.000 1.067 115 D CA -0.957 53.003 54.000 -0.067 0.000 1.090 115 D CB 2.120 42.881 40.800 -0.065 0.000 1.408 115 D HN 0.700 nan 8.370 nan 0.000 0.554 116 I N -0.915 119.617 120.570 -0.063 0.000 2.753 116 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 116 I C -1.938 174.133 176.117 -0.077 0.000 1.425 116 I CA -0.745 60.524 61.300 -0.052 0.000 1.039 116 I CB 1.492 39.451 38.000 -0.067 0.000 1.349 116 I HN 0.418 nan 8.210 nan 0.000 0.430 117 L N 7.103 128.296 121.223 -0.050 0.000 2.322 117 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 117 L C -1.203 175.516 176.870 -0.253 0.000 1.014 117 L CA -0.890 53.831 54.840 -0.198 0.000 0.815 117 L CB 1.635 43.586 42.059 -0.179 0.000 1.247 117 L HN 0.409 nan 8.230 nan 0.000 0.421 118 L N 3.546 124.533 121.223 -0.392 0.000 2.309 118 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 118 L C -0.713 175.863 176.870 -0.490 0.000 1.036 118 L CA 0.218 54.912 54.840 -0.242 0.000 0.806 118 L CB 1.207 43.195 42.059 -0.118 0.000 1.220 118 L HN 0.218 nan 8.230 nan 0.000 0.429 119 F N -0.038 119.927 119.950 0.026 0.000 2.565 119 F HA 0.449 4.975 4.527 -0.001 0.000 0.313 119 F C 0.423 176.241 175.800 0.031 0.000 1.091 119 F CA -0.717 57.298 58.000 0.026 0.000 0.915 119 F CB 2.069 41.081 39.000 0.019 0.000 1.208 119 F HN 0.237 nan 8.300 nan 0.000 0.453 120 S N 1.346 117.164 115.700 0.197 0.000 2.505 120 S HA 0.065 4.534 4.470 -0.000 0.000 0.276 120 S C -0.121 174.564 174.600 0.142 0.000 1.274 120 S CA -0.531 57.751 58.200 0.137 0.000 1.053 120 S CB 0.350 63.605 63.200 0.091 0.000 0.919 120 S HN 0.609 nan 8.310 nan 0.000 0.490 121 E N 2.493 122.754 120.200 0.102 0.000 2.493 121 E HA 0.319 4.669 4.350 -0.000 0.000 0.255 121 E C 0.749 177.374 176.600 0.041 0.000 0.999 121 E CA 0.565 57.003 56.400 0.064 0.000 0.934 121 E CB -0.075 29.651 29.700 0.043 0.000 0.940 121 E HN 0.863 nan 8.360 nan 0.000 0.473 125 A N 3.186 126.120 122.820 0.189 0.000 2.404 125 A HA 0.569 4.889 4.320 -0.000 0.000 0.273 125 A C -2.334 175.328 177.584 0.132 0.000 1.144 125 A CA -1.060 51.067 52.037 0.150 0.000 0.806 125 A CB -0.349 18.698 19.000 0.079 0.000 1.080 125 A HN 0.133 nan 8.150 nan 0.000 0.509 126 P HA 0.089 nan 4.420 nan 0.000 0.268 126 P C 1.117 178.291 177.300 -0.211 0.000 1.204 126 P CA -0.084 62.767 63.100 -0.414 0.000 0.768 126 P CB 0.905 32.205 31.700 -0.667 0.000 0.842 127 V N 0.248 120.047 119.914 -0.192 0.000 2.871 127 V HA 0.313 4.433 4.120 -0.000 0.000 0.256 127 V C 0.671 176.731 176.094 -0.058 0.000 1.082 127 V CA 1.367 63.629 62.300 -0.064 0.000 1.105 127 V CB -1.042 30.781 31.823 -0.000 0.000 0.713 127 V HN 0.719 nan 8.190 nan 0.000 0.473 128 A N 0.583 123.309 122.820 -0.157 0.000 2.601 128 A HA 0.889 5.208 4.320 -0.000 0.000 0.291 128 A C -0.687 176.754 177.584 -0.238 0.000 1.075 128 A CA -0.654 51.285 52.037 -0.164 0.000 0.671 128 A CB 1.545 20.479 19.000 -0.110 0.000 1.277 128 A HN 0.822 nan 8.150 nan 0.000 0.417 129 R N -0.345 120.007 120.500 -0.247 0.000 2.740 129 R HA 0.899 5.238 4.340 -0.000 0.000 0.273 129 R C -0.847 175.318 176.300 -0.224 0.000 0.998 129 R CA 0.084 56.056 56.100 -0.213 0.000 0.900 129 R CB 1.707 31.907 30.300 -0.166 0.000 1.223 129 R HN 1.227 nan 8.270 nan 0.000 0.466 130 S N 0.274 115.866 115.700 -0.180 0.000 2.570 130 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 130 S C -1.163 173.356 174.600 -0.134 0.000 1.149 130 S CA -0.454 57.639 58.200 -0.178 0.000 0.837 130 S CB 2.030 65.109 63.200 -0.202 0.000 1.124 130 S HN 0.728 nan 8.310 nan 0.000 0.465 134 Y N 0.746 121.046 120.300 0.000 0.000 2.442 134 Y HA 0.663 5.212 4.550 -0.001 0.000 0.344 134 Y C 0.454 176.369 175.900 0.025 0.000 0.976 134 Y CA -0.946 57.172 58.100 0.031 0.000 1.040 134 Y CB 2.104 40.595 38.460 0.053 0.000 1.228 134 Y HN 0.624 nan 8.280 nan 0.000 0.451 135 S N 3.465 119.264 115.700 0.164 0.000 2.513 135 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 135 S C -0.681 173.999 174.600 0.132 0.000 1.254 135 S CA -0.410 57.858 58.200 0.114 0.000 1.053 135 S CB -0.166 63.081 63.200 0.079 0.000 0.958 135 S HN 0.558 nan 8.310 nan 0.000 0.491 136 I N 7.388 128.014 120.570 0.093 0.000 2.306 136 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 136 I C -1.980 174.173 176.117 0.060 0.000 1.036 136 I CA -2.108 59.238 61.300 0.075 0.000 1.221 136 I CB 1.528 39.558 38.000 0.051 0.000 1.385 136 I HN 0.547 nan 8.210 nan 0.000 0.472 137 P HA 0.505 nan 4.420 nan 0.000 0.284 137 P C -2.328 174.997 177.300 0.042 0.000 1.287 137 P CA -1.380 61.750 63.100 0.050 0.000 0.824 137 P CB -0.376 31.357 31.700 0.055 0.000 1.180 138 P HA 0.000 nan 4.420 nan 0.000 0.216 138 P CA 0.000 63.117 63.100 0.028 0.000 0.800 138 P CB 0.000 31.715 31.700 0.025 0.000 0.726