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 3iqc_1_A DATA FIRST_RESID 3 DATA SEQUENCE YANAYQAYQH XXXXXESPAK LIEMLYEGIL RFSSQAKRCI ENEDIEKKIY DATA SEQUENCE YINRVTDIFT ELLNILDYEK GGEVAVYLTG LYTHQIKVLT QANVENDASK DATA SEQUENCE IDLVLNVARG LLEAWREIHS DELA 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.685 175.900 -0.358 0.000 1.272 3 Y CA 0.000 57.909 58.100 -0.319 0.000 1.940 3 Y CB 0.000 38.331 38.460 -0.216 0.000 1.050 4 A N 1.280 124.037 122.820 -0.105 0.000 2.540 4 A HA 0.611 4.931 4.320 0.000 0.000 0.315 4 A C -1.283 176.435 177.584 0.225 0.000 1.037 4 A CA 0.114 52.192 52.037 0.069 0.000 0.940 4 A CB -0.051 19.033 19.000 0.140 0.000 1.262 4 A HN 2.051 nan 8.150 nan 0.000 0.377 5 N N -0.059 118.831 118.700 0.317 0.000 3.348 5 N HA 0.732 5.473 4.740 0.000 0.000 0.233 5 N C -0.111 175.497 175.510 0.164 0.000 1.440 5 N CA 0.190 53.337 53.050 0.163 0.000 0.887 5 N CB 0.769 39.288 38.487 0.054 0.000 1.410 5 N HN 2.313 nan 8.380 nan 0.000 0.502 6 A N -0.968 121.826 122.820 -0.044 0.000 2.560 6 A HA 0.034 4.355 4.320 0.000 0.000 0.299 6 A C -0.680 176.934 177.584 0.050 0.000 1.484 6 A CA 1.457 53.471 52.037 -0.039 0.000 0.749 6 A CB -2.646 16.359 19.000 0.008 0.000 1.072 6 A HN 1.866 nan 8.150 nan 0.000 0.426 7 Y N -2.718 117.592 120.300 0.018 0.000 2.624 7 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 7 Y C -0.797 175.183 175.900 0.135 0.000 1.155 7 Y CA -1.016 57.121 58.100 0.063 0.000 1.046 7 Y CB 1.013 39.519 38.460 0.075 0.000 1.316 7 Y HN 0.644 nan 8.280 nan 0.000 0.457 8 Q N 1.926 122.010 119.800 0.473 0.000 2.363 8 Q HA 0.734 5.074 4.340 0.000 0.000 0.265 8 Q C -1.017 175.231 176.000 0.412 0.000 1.032 8 Q CA -0.353 55.771 55.803 0.536 0.000 0.746 8 Q CB 1.662 30.592 28.738 0.320 0.000 1.237 8 Q HN 1.090 nan 8.270 nan 0.000 0.475 9 A N 3.006 126.043 122.820 0.362 0.000 2.430 9 A HA 0.386 4.707 4.320 0.000 0.000 0.243 9 A C -0.699 176.624 177.584 -0.436 0.000 1.254 9 A CA -0.006 51.910 52.037 -0.201 0.000 0.914 9 A CB 0.225 18.859 19.000 -0.610 0.000 0.998 9 A HN 0.611 nan 8.150 nan 0.000 0.515 10 Y N -0.304 120.081 120.300 0.141 0.000 2.598 10 Y HA 0.512 5.063 4.550 0.000 0.000 0.340 10 Y C 0.264 176.207 175.900 0.071 0.000 1.038 10 Y CA -1.145 56.996 58.100 0.067 0.000 1.100 10 Y CB 1.198 39.692 38.460 0.056 0.000 1.281 10 Y HN 0.353 nan 8.280 nan 0.000 0.488 11 Q N -0.219 119.705 119.800 0.206 0.000 2.306 11 Q HA 0.704 5.044 4.340 0.000 0.000 0.265 11 Q C -0.278 175.783 176.000 0.101 0.000 1.022 11 Q CA -0.084 55.793 55.803 0.124 0.000 0.853 11 Q CB 1.880 30.669 28.738 0.086 0.000 1.327 11 Q HN 1.133 nan 8.270 nan 0.000 0.449 19 S N 5.728 121.428 115.700 -0.000 0.000 2.524 19 S HA 0.483 4.953 4.470 0.000 0.000 0.227 19 S C -1.812 172.787 174.600 -0.003 0.000 1.304 19 S CA -0.801 57.397 58.200 -0.004 0.000 1.185 19 S CB 1.361 64.553 63.200 -0.013 0.000 1.104 19 S HN 0.399 nan 8.310 nan 0.000 0.475 20 P HA -0.092 nan 4.420 nan 0.000 0.218 20 P C 1.582 178.911 177.300 0.049 0.000 1.148 20 P CA 1.514 64.632 63.100 0.032 0.000 0.822 20 P CB -0.054 31.691 31.700 0.074 0.000 0.784 21 A N 0.977 123.814 122.820 0.028 0.000 1.902 21 A HA -0.192 4.128 4.320 0.000 0.000 0.217 21 A C 2.246 179.931 177.584 0.169 0.000 1.181 21 A CA 1.730 53.814 52.037 0.078 0.000 0.623 21 A CB -1.001 17.701 19.000 -0.497 0.000 0.818 21 A HN 0.166 nan 8.150 nan 0.000 0.443 22 K N -0.872 119.547 120.400 0.032 0.000 2.152 22 K HA -0.154 4.167 4.320 0.000 0.000 0.206 22 K C 1.835 178.413 176.600 -0.037 0.000 1.048 22 K CA 1.353 57.651 56.287 0.018 0.000 0.933 22 K CB -0.385 32.111 32.500 -0.007 0.000 0.721 22 K HN 0.389 nan 8.250 nan 0.000 0.447 23 L N 1.533 122.712 121.223 -0.074 0.000 2.046 23 L HA -0.133 4.207 4.340 0.000 0.000 0.208 23 L C 1.916 178.608 176.870 -0.297 0.000 1.077 23 L CA 1.502 56.250 54.840 -0.153 0.000 0.747 23 L CB -0.202 41.771 42.059 -0.142 0.000 0.896 23 L HN 0.142 nan 8.230 nan 0.000 0.432 24 I N -0.836 119.490 120.570 -0.406 0.000 2.252 24 I HA -0.286 3.884 4.170 0.000 0.000 0.245 24 I C 2.486 178.088 176.117 -0.858 0.000 1.102 24 I CA 1.416 62.176 61.300 -0.900 0.000 1.385 24 I CB -0.406 36.753 38.000 -1.402 0.000 1.064 24 I HN 0.406 nan 8.210 nan 0.000 0.414 25 E N 0.883 120.869 120.200 -0.356 0.000 2.086 25 E HA -0.277 4.073 4.350 0.000 0.000 0.200 25 E C 2.366 178.890 176.600 -0.127 0.000 1.012 25 E CA 1.599 57.958 56.400 -0.069 0.000 0.812 25 E CB 0.056 29.827 29.700 0.118 0.000 0.743 25 E HN 0.294 nan 8.360 nan 0.000 0.453 26 M N 0.137 119.642 119.600 -0.159 0.000 2.108 26 M HA -0.174 4.307 4.480 0.000 0.000 0.261 26 M C 2.407 178.591 176.300 -0.194 0.000 1.066 26 M CA 1.248 56.461 55.300 -0.144 0.000 1.107 26 M CB -0.803 31.722 32.600 -0.125 0.000 1.356 26 M HN 0.228 nan 8.290 nan 0.000 0.406 27 L N -1.567 119.475 121.223 -0.303 0.000 2.005 27 L HA -0.230 4.111 4.340 0.000 0.000 0.207 27 L C 2.511 179.227 176.870 -0.256 0.000 1.072 27 L CA 1.174 55.820 54.840 -0.324 0.000 0.744 27 L CB -0.997 40.784 42.059 -0.463 0.000 0.895 27 L HN 0.138 nan 8.230 nan 0.000 0.433 28 Y N 0.579 120.709 120.300 -0.283 0.000 2.207 28 Y HA -0.252 4.299 4.550 0.001 0.000 0.287 28 Y C 2.579 178.371 175.900 -0.181 0.000 1.156 28 Y CA 0.898 58.861 58.100 -0.229 0.000 1.182 28 Y CB -0.780 37.584 38.460 -0.161 0.000 0.979 28 Y HN 0.284 nan 8.280 nan 0.000 0.521 29 E N -0.710 119.480 120.200 -0.017 0.000 2.047 29 E HA -0.130 4.221 4.350 0.000 0.000 0.191 29 E C 2.612 179.093 176.600 -0.199 0.000 0.987 29 E CA 0.809 57.160 56.400 -0.082 0.000 0.799 29 E CB -0.590 29.062 29.700 -0.079 0.000 0.752 29 E HN 0.502 nan 8.360 nan 0.000 0.449 30 G N 1.647 110.293 108.800 -0.257 0.000 2.547 30 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 30 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 30 G C 1.584 176.282 174.900 -0.337 0.000 1.140 30 G CA 1.127 45.970 45.100 -0.428 0.000 0.760 30 G HN 0.146 nan 8.290 nan 0.000 0.583 31 I N 0.127 120.582 120.570 -0.193 0.000 2.142 31 I HA -0.135 4.035 4.170 0.000 0.000 0.240 31 I C 2.807 178.878 176.117 -0.077 0.000 1.078 31 I CA 0.605 61.817 61.300 -0.147 0.000 1.343 31 I CB -0.324 37.505 38.000 -0.286 0.000 1.046 31 I HN 0.146 nan 8.210 nan 0.000 0.405 32 L N 0.207 121.376 121.223 -0.090 0.000 1.978 32 L HA -0.314 4.026 4.340 0.000 0.000 0.218 32 L C 2.864 179.675 176.870 -0.098 0.000 1.075 32 L CA 1.702 56.502 54.840 -0.067 0.000 0.767 32 L CB -0.568 41.454 42.059 -0.061 0.000 0.890 32 L HN 0.209 nan 8.230 nan 0.000 0.434 33 R N -0.994 119.388 120.500 -0.197 0.000 2.083 33 R HA -0.188 4.152 4.340 0.000 0.000 0.237 33 R C 2.239 178.445 176.300 -0.156 0.000 1.137 33 R CA 1.835 57.787 56.100 -0.246 0.000 0.951 33 R CB -0.211 29.815 30.300 -0.457 0.000 0.851 33 R HN 0.184 nan 8.270 nan 0.000 0.434 34 F N -0.251 119.686 119.950 -0.023 0.000 2.367 34 F HA 0.026 4.553 4.527 0.000 0.000 0.298 34 F C 2.518 178.299 175.800 -0.032 0.000 1.094 34 F CA 0.618 58.624 58.000 0.009 0.000 1.409 34 F CB -0.410 38.654 39.000 0.107 0.000 1.064 34 F HN -0.056 nan 8.300 nan 0.000 0.528 35 S N -0.862 114.920 115.700 0.137 0.000 2.371 35 S HA -0.168 4.302 4.470 0.000 0.000 0.224 35 S C 2.352 176.967 174.600 0.026 0.000 1.029 35 S CA 1.323 59.577 58.200 0.090 0.000 0.978 35 S CB -0.508 62.737 63.200 0.075 0.000 0.833 35 S HN 0.330 nan 8.310 nan 0.000 0.466 36 S N 0.973 116.665 115.700 -0.013 0.000 2.368 36 S HA -0.130 4.340 4.470 0.000 0.000 0.225 36 S C 1.982 176.526 174.600 -0.093 0.000 1.030 36 S CA 1.233 59.406 58.200 -0.045 0.000 0.999 36 S CB -0.254 62.914 63.200 -0.054 0.000 0.844 36 S HN 0.481 nan 8.310 nan 0.000 0.459 37 Q N 0.070 119.764 119.800 -0.176 0.000 2.123 37 Q HA 0.072 4.413 4.340 0.000 0.000 0.199 37 Q C 2.467 178.277 176.000 -0.317 0.000 0.966 37 Q CA 1.267 56.837 55.803 -0.388 0.000 0.845 37 Q CB -0.345 27.861 28.738 -0.887 0.000 0.907 37 Q HN 0.663 nan 8.270 nan 0.000 0.439 38 A N 1.258 123.986 122.820 -0.153 0.000 1.940 38 A HA -0.255 4.065 4.320 0.000 0.000 0.219 38 A C 1.949 179.549 177.584 0.027 0.000 1.176 38 A CA 1.635 53.694 52.037 0.036 0.000 0.631 38 A CB -0.420 18.656 19.000 0.128 0.000 0.814 38 A HN 0.209 nan 8.150 nan 0.000 0.446 39 K N -0.983 119.419 120.400 0.003 0.000 1.991 39 K HA -0.208 4.112 4.320 0.000 0.000 0.212 39 K C 2.365 178.966 176.600 0.001 0.000 1.049 39 K CA 1.260 57.551 56.287 0.007 0.000 0.932 39 K CB -0.201 32.300 32.500 0.000 0.000 0.717 39 K HN 0.188 nan 8.250 nan 0.000 0.441 40 R N 0.749 121.237 120.500 -0.020 0.000 2.159 40 R HA -0.216 4.125 4.340 0.000 0.000 0.249 40 R C 2.358 178.664 176.300 0.009 0.000 1.136 40 R CA 1.860 57.950 56.100 -0.016 0.000 0.951 40 R CB -1.412 28.862 30.300 -0.044 0.000 0.876 40 R HN 0.427 nan 8.270 nan 0.000 0.440 41 C N -0.018 119.297 119.300 0.024 0.000 2.440 41 C HA -0.015 4.445 4.460 0.000 0.000 0.278 41 C C 2.783 177.806 174.990 0.054 0.000 1.295 41 C CA 0.230 59.286 59.018 0.063 0.000 1.738 41 C CB -0.923 26.895 27.740 0.130 0.000 1.987 41 C HN 0.435 nan 8.230 nan 0.000 0.492 42 I N 0.877 121.474 120.570 0.045 0.000 2.179 42 I HA -0.214 3.956 4.170 0.000 0.000 0.242 42 I C 2.500 178.633 176.117 0.027 0.000 1.088 42 I CA 1.650 62.972 61.300 0.037 0.000 1.357 42 I CB -0.634 37.385 38.000 0.032 0.000 1.051 42 I HN 0.444 nan 8.210 nan 0.000 0.409 43 E N 1.059 121.272 120.200 0.021 0.000 2.038 43 E HA -0.231 4.119 4.350 0.000 0.000 0.195 43 E C 1.628 178.238 176.600 0.017 0.000 1.000 43 E CA 1.566 57.976 56.400 0.016 0.000 0.803 43 E CB -0.214 29.493 29.700 0.011 0.000 0.750 43 E HN 0.448 nan 8.360 nan 0.000 0.448 44 N N 0.866 119.579 118.700 0.020 0.000 2.571 44 N HA -0.061 4.679 4.740 0.000 0.000 0.189 44 N C -0.634 174.890 175.510 0.023 0.000 1.154 44 N CA 0.448 53.510 53.050 0.021 0.000 0.907 44 N CB 0.014 38.515 38.487 0.024 0.000 0.977 44 N HN 0.169 nan 8.380 nan 0.000 0.449 45 E N 0.507 120.723 120.200 0.026 0.000 2.228 45 E HA -0.181 4.169 4.350 0.000 0.000 0.213 45 E C -1.292 175.326 176.600 0.031 0.000 1.282 45 E CA 0.391 56.807 56.400 0.027 0.000 0.707 45 E CB -1.129 28.583 29.700 0.020 0.000 1.150 45 E HN 0.361 nan 8.360 nan 0.000 0.362 46 D N 1.106 121.532 120.400 0.042 0.000 2.485 46 D HA 0.071 4.712 4.640 0.000 0.000 0.221 46 D C 1.348 177.681 176.300 0.055 0.000 1.112 46 D CA -0.386 53.642 54.000 0.046 0.000 0.911 46 D CB 0.767 41.602 40.800 0.059 0.000 1.019 46 D HN 0.072 nan 8.370 nan 0.000 0.516 47 I N 1.479 122.073 120.570 0.041 0.000 2.202 47 I HA -0.223 3.947 4.170 0.000 0.000 0.242 47 I C 1.987 178.131 176.117 0.045 0.000 1.091 47 I CA 1.207 62.532 61.300 0.041 0.000 1.368 47 I CB -0.787 37.229 38.000 0.027 0.000 1.058 47 I HN 0.192 nan 8.210 nan 0.000 0.410 48 E N 1.413 121.632 120.200 0.032 0.000 2.065 48 E HA -0.234 4.117 4.350 0.000 0.000 0.201 48 E C 2.191 178.815 176.600 0.039 0.000 1.016 48 E CA 1.588 58.002 56.400 0.024 0.000 0.818 48 E CB -0.370 29.333 29.700 0.004 0.000 0.749 48 E HN 0.411 nan 8.360 nan 0.000 0.453 49 K N 0.373 120.803 120.400 0.051 0.000 2.211 49 K HA -0.115 4.205 4.320 0.000 0.000 0.203 49 K C 2.084 178.805 176.600 0.203 0.000 1.050 49 K CA 0.982 57.315 56.287 0.077 0.000 0.945 49 K CB -0.023 32.558 32.500 0.136 0.000 0.732 49 K HN 0.008 nan 8.250 nan 0.000 0.451 50 K N 1.407 121.912 120.400 0.175 0.000 2.031 50 K HA -0.106 4.214 4.320 0.000 0.000 0.205 50 K C 1.972 178.655 176.600 0.138 0.000 1.049 50 K CA 1.114 57.513 56.287 0.188 0.000 0.939 50 K CB -0.068 32.502 32.500 0.116 0.000 0.717 50 K HN -0.000 nan 8.250 nan 0.000 0.438 51 I N 0.733 121.353 120.570 0.082 0.000 2.151 51 I HA -0.324 3.847 4.170 0.000 0.000 0.243 51 I C 2.430 178.553 176.117 0.009 0.000 1.080 51 I CA 1.566 62.889 61.300 0.038 0.000 1.339 51 I CB -0.534 37.480 38.000 0.023 0.000 1.039 51 I HN 0.250 nan 8.210 nan 0.000 0.409 52 Y N 0.994 121.226 120.300 -0.114 0.000 2.053 52 Y HA -0.381 4.169 4.550 0.000 0.000 0.277 52 Y C 2.530 178.275 175.900 -0.257 0.000 1.159 52 Y CA 1.913 59.868 58.100 -0.242 0.000 1.125 52 Y CB -0.670 37.546 38.460 -0.406 0.000 0.969 52 Y HN 0.042 nan 8.280 nan 0.000 0.492 53 Y N -0.070 120.238 120.300 0.013 0.000 2.200 53 Y HA -0.221 4.329 4.550 0.001 0.000 0.290 53 Y C 2.526 178.340 175.900 -0.143 0.000 1.137 53 Y CA 1.620 59.669 58.100 -0.086 0.000 1.163 53 Y CB -0.643 37.895 38.460 0.129 0.000 0.988 53 Y HN 0.170 nan 8.280 nan 0.000 0.518 54 I N -0.070 120.544 120.570 0.073 0.000 2.179 54 I HA -0.351 3.820 4.170 0.000 0.000 0.242 54 I C 1.762 177.851 176.117 -0.047 0.000 1.088 54 I CA 1.424 62.744 61.300 0.035 0.000 1.357 54 I CB -0.433 37.594 38.000 0.044 0.000 1.051 54 I HN 0.239 nan 8.210 nan 0.000 0.409 55 N N 0.784 119.404 118.700 -0.133 0.000 2.272 55 N HA -0.149 4.591 4.740 0.000 0.000 0.185 55 N C 1.843 177.215 175.510 -0.231 0.000 1.014 55 N CA 0.968 53.920 53.050 -0.163 0.000 0.870 55 N CB -0.288 38.079 38.487 -0.199 0.000 0.975 55 N HN 0.256 nan 8.380 nan 0.000 0.433 56 R N 0.310 120.576 120.500 -0.389 0.000 2.090 56 R HA 0.087 4.427 4.340 0.000 0.000 0.228 56 R C 2.115 178.314 176.300 -0.167 0.000 1.110 56 R CA 0.375 56.209 56.100 -0.443 0.000 0.973 56 R CB -0.992 28.702 30.300 -1.009 0.000 0.869 56 R HN 0.139 nan 8.270 nan 0.000 0.440 57 V N 0.564 120.451 119.914 -0.046 0.000 2.358 57 V HA -0.182 3.938 4.120 0.000 0.000 0.246 57 V C 2.218 178.347 176.094 0.058 0.000 1.047 57 V CA 2.061 64.395 62.300 0.056 0.000 1.035 57 V CB -0.707 31.202 31.823 0.145 0.000 0.658 57 V HN 0.297 nan 8.190 nan 0.000 0.452 58 T N -0.115 114.497 114.554 0.096 0.000 2.674 58 T HA -0.195 4.155 4.350 0.000 0.000 0.265 58 T C 1.645 176.389 174.700 0.074 0.000 1.039 58 T CA 1.794 63.982 62.100 0.146 0.000 1.150 58 T CB -0.453 68.454 68.868 0.064 0.000 0.864 58 T HN 0.467 nan 8.240 nan 0.000 0.427 59 D N 0.753 121.142 120.400 -0.018 0.000 2.203 59 D HA -0.068 4.572 4.640 0.000 0.000 0.199 59 D C 1.879 178.148 176.300 -0.052 0.000 0.997 59 D CA 0.770 54.745 54.000 -0.042 0.000 0.863 59 D CB -0.324 40.422 40.800 -0.089 0.000 0.928 59 D HN 0.406 nan 8.370 nan 0.000 0.458 60 I N -0.497 120.018 120.570 -0.092 0.000 2.206 60 I HA -0.208 3.962 4.170 0.000 0.000 0.239 60 I C 1.893 177.877 176.117 -0.222 0.000 1.078 60 I CA 0.513 61.698 61.300 -0.192 0.000 1.367 60 I CB -0.162 37.668 38.000 -0.283 0.000 1.078 60 I HN -0.123 nan 8.210 nan 0.000 0.413 61 F N 1.231 121.088 119.950 -0.155 0.000 2.154 61 F HA -0.264 4.263 4.527 0.000 0.000 0.301 61 F C 2.714 178.429 175.800 -0.143 0.000 1.087 61 F CA 1.734 59.590 58.000 -0.240 0.000 1.274 61 F CB -1.500 37.415 39.000 -0.142 0.000 1.009 61 F HN 0.052 nan 8.300 nan 0.000 0.485 62 T N -0.979 113.652 114.554 0.130 0.000 2.788 62 T HA -0.250 4.101 4.350 0.000 0.000 0.268 62 T C 1.849 176.573 174.700 0.039 0.000 1.044 62 T CA 1.594 63.742 62.100 0.079 0.000 1.139 62 T CB -0.318 68.581 68.868 0.052 0.000 0.867 62 T HN 0.398 nan 8.240 nan 0.000 0.454 63 E N 0.655 120.846 120.200 -0.015 0.000 2.072 63 E HA -0.047 4.304 4.350 0.000 0.000 0.191 63 E C 2.120 178.700 176.600 -0.033 0.000 0.985 63 E CA 0.658 57.035 56.400 -0.038 0.000 0.801 63 E CB -0.231 29.417 29.700 -0.087 0.000 0.750 63 E HN 0.415 nan 8.360 nan 0.000 0.452 64 L N 0.539 121.711 121.223 -0.086 0.000 2.083 64 L HA -0.186 4.155 4.340 0.000 0.000 0.209 64 L C 2.539 179.520 176.870 0.185 0.000 1.083 64 L CA 0.809 55.613 54.840 -0.060 0.000 0.752 64 L CB -0.255 41.581 42.059 -0.371 0.000 0.899 64 L HN 0.273 nan 8.230 nan 0.000 0.433 65 L N -0.283 121.055 121.223 0.192 0.000 2.083 65 L HA -0.201 4.139 4.340 0.000 0.000 0.209 65 L C 2.082 179.063 176.870 0.184 0.000 1.083 65 L CA 0.949 55.948 54.840 0.264 0.000 0.752 65 L CB -0.410 41.787 42.059 0.230 0.000 0.899 65 L HN 0.376 nan 8.230 nan 0.000 0.433 66 N N 0.175 118.953 118.700 0.129 0.000 2.457 66 N HA -0.045 4.695 4.740 0.000 0.000 0.180 66 N C 1.392 176.963 175.510 0.102 0.000 1.050 66 N CA 0.956 54.069 53.050 0.105 0.000 0.906 66 N CB 0.097 38.625 38.487 0.068 0.000 0.968 66 N HN 0.517 nan 8.380 nan 0.000 0.445 67 I N -2.470 118.169 120.570 0.116 0.000 3.927 67 I HA 0.290 4.460 4.170 0.000 0.000 0.332 67 I C -0.499 175.718 176.117 0.166 0.000 1.485 67 I CA -0.305 61.069 61.300 0.123 0.000 1.131 67 I CB -0.084 37.967 38.000 0.085 0.000 1.092 67 I HN -0.223 nan 8.210 nan 0.000 0.410 68 L N 2.069 123.334 121.223 0.070 0.000 2.380 68 L HA 0.254 4.595 4.340 0.000 0.000 0.273 68 L C -0.006 176.697 176.870 -0.277 0.000 1.138 68 L CA 0.132 54.857 54.840 -0.191 0.000 0.832 68 L CB 0.449 42.274 42.059 -0.391 0.000 1.124 68 L HN 0.179 nan 8.230 nan 0.000 0.454 69 D N 2.022 122.248 120.400 -0.290 0.000 2.396 69 D HA 0.099 4.739 4.640 0.000 0.000 0.225 69 D C 0.385 176.524 176.300 -0.267 0.000 1.121 69 D CA -0.172 53.721 54.000 -0.177 0.000 0.853 69 D CB 0.785 41.554 40.800 -0.052 0.000 1.043 69 D HN 0.280 nan 8.370 nan 0.000 0.500 70 Y N 1.837 122.131 120.300 -0.009 0.000 2.439 70 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 70 Y C 2.068 177.964 175.900 -0.007 0.000 1.130 70 Y CA 0.666 58.756 58.100 -0.017 0.000 1.254 70 Y CB 0.243 38.696 38.460 -0.011 0.000 1.000 70 Y HN 0.461 nan 8.280 nan 0.000 0.554 71 E N 0.289 120.557 120.200 0.114 0.000 2.021 71 E HA -0.145 4.206 4.350 0.000 0.000 0.189 71 E C 1.685 178.315 176.600 0.049 0.000 0.980 71 E CA 1.158 57.605 56.400 0.077 0.000 0.803 71 E CB -0.215 29.526 29.700 0.068 0.000 0.766 71 E HN 0.295 nan 8.360 nan 0.000 0.449 72 K N 0.197 120.618 120.400 0.036 0.000 2.361 72 K HA 0.044 4.364 4.320 0.000 0.000 0.196 72 K C 1.766 178.383 176.600 0.028 0.000 1.039 72 K CA 0.667 56.978 56.287 0.040 0.000 1.001 72 K CB 0.326 32.859 32.500 0.055 0.000 0.795 72 K HN 0.165 nan 8.250 nan 0.000 0.495 73 G N -0.140 108.645 108.800 -0.026 0.000 2.887 73 G HA2 0.236 4.196 3.960 0.000 0.000 0.211 73 G HA3 0.236 4.196 3.960 0.000 0.000 0.211 73 G C 0.837 175.689 174.900 -0.079 0.000 1.152 73 G CA 0.246 45.292 45.100 -0.089 0.000 0.769 73 G HN 0.403 nan 8.290 nan 0.000 0.541 74 G N 1.148 109.936 108.800 -0.019 0.000 2.614 74 G HA2 -0.439 3.522 3.960 0.000 0.000 0.303 74 G HA3 -0.439 3.522 3.960 0.000 0.000 0.303 74 G C 1.098 175.998 174.900 0.001 0.000 1.270 74 G CA 0.966 46.072 45.100 0.010 0.000 0.988 74 G HN 0.627 nan 8.290 nan 0.000 0.551 75 E N -0.468 119.732 120.200 -0.000 0.000 2.150 75 E HA -0.013 4.337 4.350 0.000 0.000 0.193 75 E C 2.555 179.148 176.600 -0.011 0.000 0.985 75 E CA 1.820 58.225 56.400 0.007 0.000 0.814 75 E CB -0.189 29.512 29.700 0.002 0.000 0.752 75 E HN 0.401 nan 8.360 nan 0.000 0.466 76 V N 1.132 120.998 119.914 -0.080 0.000 2.667 76 V HA -0.149 3.972 4.120 0.000 0.000 0.252 76 V C 2.421 178.393 176.094 -0.204 0.000 1.065 76 V CA 1.456 63.661 62.300 -0.157 0.000 1.083 76 V CB -0.339 31.280 31.823 -0.341 0.000 0.692 76 V HN 0.487 nan 8.190 nan 0.000 0.468 77 A N -0.222 122.462 122.820 -0.227 0.000 1.969 77 A HA -0.123 4.197 4.320 0.000 0.000 0.218 77 A C 2.321 179.827 177.584 -0.131 0.000 1.169 77 A CA 1.872 53.721 52.037 -0.313 0.000 0.635 77 A CB -0.416 18.317 19.000 -0.444 0.000 0.810 77 A HN 0.367 nan 8.150 nan 0.000 0.445 78 V N -1.547 118.388 119.914 0.036 0.000 2.379 78 V HA -0.236 3.884 4.120 0.000 0.000 0.245 78 V C 2.312 178.424 176.094 0.031 0.000 1.044 78 V CA 1.857 64.229 62.300 0.119 0.000 1.036 78 V CB -1.120 30.766 31.823 0.105 0.000 0.664 78 V HN 0.705 nan 8.190 nan 0.000 0.453 79 Y N 0.966 121.204 120.300 -0.102 0.000 2.128 79 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 79 Y C 2.198 177.978 175.900 -0.200 0.000 1.154 79 Y CA 1.751 59.775 58.100 -0.126 0.000 1.149 79 Y CB -0.345 38.041 38.460 -0.123 0.000 0.976 79 Y HN 0.141 nan 8.280 nan 0.000 0.505 80 L N -0.714 120.298 121.223 -0.351 0.000 2.083 80 L HA -0.242 4.098 4.340 0.000 0.000 0.209 80 L C 2.294 178.768 176.870 -0.660 0.000 1.083 80 L CA 1.773 56.198 54.840 -0.692 0.000 0.752 80 L CB -1.006 40.658 42.059 -0.658 0.000 0.899 80 L HN 0.228 nan 8.230 nan 0.000 0.433 81 T N -0.352 114.034 114.554 -0.281 0.000 2.759 81 T HA -0.149 4.202 4.350 0.000 0.000 0.269 81 T C 1.879 176.500 174.700 -0.132 0.000 1.042 81 T CA 1.372 63.429 62.100 -0.072 0.000 1.140 81 T CB -0.588 68.355 68.868 0.124 0.000 0.864 81 T HN 0.578 nan 8.240 nan 0.000 0.455 82 G N 1.031 109.692 108.800 -0.231 0.000 2.402 82 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 82 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 82 G C 1.486 176.225 174.900 -0.268 0.000 1.162 82 G CA 0.412 45.371 45.100 -0.235 0.000 0.777 82 G HN 0.368 nan 8.290 nan 0.000 0.539 83 L N -0.400 120.539 121.223 -0.474 0.000 2.027 83 L HA 0.051 4.391 4.340 0.000 0.000 0.206 83 L C 2.658 179.436 176.870 -0.155 0.000 1.074 83 L CA 1.425 56.027 54.840 -0.397 0.000 0.745 83 L CB -0.628 41.070 42.059 -0.602 0.000 0.898 83 L HN 0.272 nan 8.230 nan 0.000 0.433 84 Y N -0.279 119.927 120.300 -0.155 0.000 2.163 84 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 84 Y C 2.863 178.607 175.900 -0.260 0.000 1.136 84 Y CA 1.407 59.379 58.100 -0.213 0.000 1.147 84 Y CB -1.954 36.530 38.460 0.040 0.000 0.987 84 Y HN 0.383 nan 8.280 nan 0.000 0.509 85 T N -2.491 112.081 114.554 0.029 0.000 2.821 85 T HA -0.230 4.120 4.350 0.000 0.000 0.267 85 T C 1.779 176.472 174.700 -0.011 0.000 1.046 85 T CA 1.742 63.845 62.100 0.005 0.000 1.139 85 T CB -0.724 68.155 68.868 0.020 0.000 0.871 85 T HN 0.334 nan 8.240 nan 0.000 0.454 86 H N 1.575 120.564 119.070 -0.135 0.000 2.293 86 H HA -0.002 4.554 4.556 0.000 0.000 0.300 86 H C 2.448 177.669 175.328 -0.178 0.000 1.082 86 H CA 1.925 57.891 56.048 -0.137 0.000 1.308 86 H CB -0.627 29.054 29.762 -0.135 0.000 1.375 86 H HN 0.196 nan 8.280 nan 0.000 0.495 87 Q N 0.258 119.855 119.800 -0.337 0.000 2.173 87 Q HA -0.117 4.224 4.340 0.000 0.000 0.208 87 Q C 2.657 178.372 176.000 -0.475 0.000 0.989 87 Q CA 1.664 57.139 55.803 -0.547 0.000 0.872 87 Q CB -0.509 27.651 28.738 -0.964 0.000 0.909 87 Q HN 0.611 nan 8.270 nan 0.000 0.420 88 I N -0.152 120.195 120.570 -0.370 0.000 2.353 88 I HA -0.233 3.937 4.170 0.000 0.000 0.248 88 I C 2.345 178.396 176.117 -0.109 0.000 1.119 88 I CA 0.972 62.168 61.300 -0.173 0.000 1.417 88 I CB -0.250 37.703 38.000 -0.079 0.000 1.078 88 I HN 0.168 nan 8.210 nan 0.000 0.421 89 K N 1.103 121.437 120.400 -0.110 0.000 2.031 89 K HA -0.117 4.204 4.320 0.000 0.000 0.205 89 K C 2.161 178.705 176.600 -0.094 0.000 1.049 89 K CA 1.210 57.461 56.287 -0.060 0.000 0.939 89 K CB 0.049 32.555 32.500 0.010 0.000 0.717 89 K HN 0.087 nan 8.250 nan 0.000 0.438 90 V N 2.185 121.976 119.914 -0.204 0.000 2.287 90 V HA -0.286 3.834 4.120 0.000 0.000 0.248 90 V C 2.445 178.478 176.094 -0.101 0.000 1.053 90 V CA 1.664 63.843 62.300 -0.201 0.000 1.027 90 V CB -0.370 31.250 31.823 -0.337 0.000 0.646 90 V HN 0.319 nan 8.190 nan 0.000 0.447 91 L N -0.359 120.812 121.223 -0.086 0.000 2.012 91 L HA -0.220 4.120 4.340 0.000 0.000 0.210 91 L C 2.652 179.517 176.870 -0.007 0.000 1.073 91 L CA 2.263 57.093 54.840 -0.016 0.000 0.748 91 L CB -0.991 41.084 42.059 0.026 0.000 0.891 91 L HN 0.375 nan 8.230 nan 0.000 0.431 92 T N -1.303 113.241 114.554 -0.017 0.000 2.759 92 T HA -0.265 4.085 4.350 0.000 0.000 0.269 92 T C 1.861 176.558 174.700 -0.005 0.000 1.042 92 T CA 1.330 63.426 62.100 -0.007 0.000 1.140 92 T CB -0.195 68.668 68.868 -0.008 0.000 0.864 92 T HN 0.374 nan 8.240 nan 0.000 0.455 93 Q N 0.392 120.183 119.800 -0.014 0.000 2.079 93 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 93 Q C 2.754 178.753 176.000 -0.002 0.000 0.974 93 Q CA 1.293 57.091 55.803 -0.008 0.000 0.840 93 Q CB -0.300 28.429 28.738 -0.015 0.000 0.898 93 Q HN 0.576 nan 8.270 nan 0.000 0.430 94 A N 1.305 124.123 122.820 -0.003 0.000 1.933 94 A HA -0.239 4.082 4.320 0.000 0.000 0.218 94 A C 1.850 179.444 177.584 0.016 0.000 1.175 94 A CA 1.649 53.690 52.037 0.007 0.000 0.628 94 A CB -0.631 18.375 19.000 0.010 0.000 0.814 94 A HN 0.327 nan 8.150 nan 0.000 0.444 95 N N 0.504 119.214 118.700 0.017 0.000 2.022 95 N HA -0.133 4.607 4.740 0.000 0.000 0.194 95 N C 1.655 177.175 175.510 0.017 0.000 1.057 95 N CA 2.193 55.256 53.050 0.022 0.000 0.849 95 N CB -0.721 37.778 38.487 0.019 0.000 1.044 95 N HN 0.144 nan 8.380 nan 0.000 0.424 96 V N 1.537 121.458 119.914 0.011 0.000 2.287 96 V HA -0.178 3.942 4.120 0.000 0.000 0.248 96 V C 1.979 178.079 176.094 0.010 0.000 1.053 96 V CA 2.320 64.626 62.300 0.010 0.000 1.027 96 V CB -0.680 31.147 31.823 0.006 0.000 0.646 96 V HN 0.660 nan 8.190 nan 0.000 0.447 97 E N -0.858 119.348 120.200 0.010 0.000 2.476 97 E HA -0.010 4.340 4.350 0.000 0.000 0.196 97 E C 0.073 176.680 176.600 0.012 0.000 1.029 97 E CA -0.064 56.342 56.400 0.010 0.000 0.896 97 E CB -0.138 29.566 29.700 0.008 0.000 1.012 97 E HN 0.541 nan 8.360 nan 0.000 0.475 98 N N 1.955 120.663 118.700 0.015 0.000 2.727 98 N HA -0.132 4.608 4.740 0.000 0.000 0.251 98 N C -1.465 174.054 175.510 0.016 0.000 1.040 98 N CA 1.247 54.308 53.050 0.018 0.000 0.712 98 N CB -1.009 37.488 38.487 0.018 0.000 0.912 98 N HN 0.456 nan 8.380 nan 0.000 0.545 99 D N -0.424 119.985 120.400 0.015 0.000 2.425 99 D HA 0.546 5.187 4.640 0.000 0.000 0.240 99 D C 0.793 177.103 176.300 0.015 0.000 1.080 99 D CA -0.110 53.898 54.000 0.013 0.000 0.836 99 D CB 1.366 42.172 40.800 0.010 0.000 1.125 99 D HN 0.226 nan 8.370 nan 0.000 0.525 100 A N 2.643 125.472 122.820 0.015 0.000 1.975 100 A HA -0.081 4.240 4.320 0.000 0.000 0.215 100 A C 2.022 179.614 177.584 0.014 0.000 1.170 100 A CA 1.313 53.359 52.037 0.016 0.000 0.656 100 A CB -0.320 18.688 19.000 0.015 0.000 0.821 100 A HN 0.592 nan 8.150 nan 0.000 0.449 101 S N 0.260 115.967 115.700 0.012 0.000 2.400 101 S HA -0.215 4.256 4.470 0.000 0.000 0.232 101 S C 1.817 176.423 174.600 0.011 0.000 1.025 101 S CA 1.664 59.871 58.200 0.012 0.000 0.993 101 S CB -0.319 62.888 63.200 0.011 0.000 0.808 101 S HN 0.589 nan 8.310 nan 0.000 0.478 102 K N 0.761 121.165 120.400 0.008 0.000 2.031 102 K HA 0.192 4.512 4.320 0.000 0.000 0.205 102 K C 2.070 178.673 176.600 0.005 0.000 1.049 102 K CA 1.399 57.686 56.287 0.001 0.000 0.939 102 K CB -0.351 32.146 32.500 -0.006 0.000 0.717 102 K HN 0.379 nan 8.250 nan 0.000 0.438 103 I N 1.582 122.163 120.570 0.017 0.000 2.264 103 I HA -0.302 3.868 4.170 0.000 0.000 0.248 103 I C 1.653 177.789 176.117 0.031 0.000 1.111 103 I CA 1.133 62.452 61.300 0.031 0.000 1.382 103 I CB -0.232 37.790 38.000 0.036 0.000 1.060 103 I HN 0.175 nan 8.210 nan 0.000 0.418 104 D N 0.759 121.172 120.400 0.022 0.000 2.158 104 D HA -0.186 4.454 4.640 0.000 0.000 0.197 104 D C 2.304 178.620 176.300 0.026 0.000 0.995 104 D CA 1.349 55.363 54.000 0.022 0.000 0.846 104 D CB -0.195 40.616 40.800 0.018 0.000 0.941 104 D HN 0.338 nan 8.370 nan 0.000 0.456 105 L N 0.218 121.453 121.223 0.020 0.000 2.056 105 L HA -0.150 4.190 4.340 0.000 0.000 0.207 105 L C 2.605 179.494 176.870 0.032 0.000 1.078 105 L CA 0.602 55.454 54.840 0.020 0.000 0.749 105 L CB -0.358 41.703 42.059 0.003 0.000 0.901 105 L HN -0.059 nan 8.230 nan 0.000 0.433 106 V N -0.483 119.453 119.914 0.036 0.000 2.261 106 V HA -0.286 3.834 4.120 0.000 0.000 0.246 106 V C 2.451 178.609 176.094 0.107 0.000 1.047 106 V CA 1.279 63.629 62.300 0.083 0.000 1.015 106 V CB -0.462 31.428 31.823 0.112 0.000 0.642 106 V HN 0.227 nan 8.190 nan 0.000 0.446 107 L N 0.832 122.100 121.223 0.076 0.000 1.997 107 L HA -0.231 4.109 4.340 0.000 0.000 0.216 107 L C 2.268 179.166 176.870 0.046 0.000 1.074 107 L CA 2.043 56.914 54.840 0.053 0.000 0.763 107 L CB -1.549 40.530 42.059 0.034 0.000 0.890 107 L HN 0.383 nan 8.230 nan 0.000 0.434 108 N N -1.190 117.536 118.700 0.044 0.000 2.205 108 N HA -0.138 4.602 4.740 0.000 0.000 0.186 108 N C 1.913 177.454 175.510 0.052 0.000 1.015 108 N CA 1.068 54.142 53.050 0.041 0.000 0.862 108 N CB -0.341 38.170 38.487 0.039 0.000 0.986 108 N HN 0.191 nan 8.380 nan 0.000 0.429 109 V N 0.660 120.616 119.914 0.070 0.000 2.346 109 V HA -0.059 4.061 4.120 0.000 0.000 0.244 109 V C 2.179 178.317 176.094 0.074 0.000 1.037 109 V CA 1.630 63.984 62.300 0.090 0.000 1.029 109 V CB -0.741 31.151 31.823 0.116 0.000 0.663 109 V HN 0.297 nan 8.190 nan 0.000 0.454 110 A N -0.405 122.459 122.820 0.073 0.000 2.015 110 A HA -0.188 4.132 4.320 0.000 0.000 0.219 110 A C 2.308 179.859 177.584 -0.055 0.000 1.163 110 A CA 1.456 53.488 52.037 -0.008 0.000 0.646 110 A CB -0.450 18.560 19.000 0.016 0.000 0.806 110 A HN 0.492 nan 8.150 nan 0.000 0.448 111 R N -0.843 119.655 120.500 -0.003 0.000 2.073 111 R HA -0.120 4.220 4.340 0.000 0.000 0.234 111 R C 2.421 178.726 176.300 0.008 0.000 1.134 111 R CA 1.308 57.410 56.100 0.005 0.000 0.952 111 R CB -0.666 29.645 30.300 0.019 0.000 0.850 111 R HN 0.526 nan 8.270 nan 0.000 0.433 112 G N 0.907 109.719 108.800 0.021 0.000 2.422 112 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 112 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 112 G C 1.433 176.355 174.900 0.037 0.000 1.146 112 G CA 0.500 45.624 45.100 0.041 0.000 0.769 112 G HN 0.129 nan 8.290 nan 0.000 0.547 113 L N -0.494 120.708 121.223 -0.036 0.000 2.056 113 L HA 0.002 4.343 4.340 0.000 0.000 0.207 113 L C 2.668 179.476 176.870 -0.103 0.000 1.078 113 L CA 0.536 55.305 54.840 -0.119 0.000 0.749 113 L CB -0.409 41.364 42.059 -0.478 0.000 0.901 113 L HN 0.224 nan 8.230 nan 0.000 0.433 114 L N -0.085 121.047 121.223 -0.151 0.000 2.072 114 L HA -0.178 4.162 4.340 0.000 0.000 0.205 114 L C 2.489 179.478 176.870 0.198 0.000 1.079 114 L CA 1.658 56.548 54.840 0.083 0.000 0.752 114 L CB -0.510 41.594 42.059 0.075 0.000 0.906 114 L HN 0.254 nan 8.230 nan 0.000 0.436 115 E N -0.505 119.764 120.200 0.116 0.000 2.077 115 E HA -0.257 4.094 4.350 0.000 0.000 0.193 115 E C 2.058 178.740 176.600 0.138 0.000 0.989 115 E CA 1.216 57.683 56.400 0.111 0.000 0.800 115 E CB -0.140 29.602 29.700 0.069 0.000 0.746 115 E HN 0.611 nan 8.360 nan 0.000 0.452 116 A N 1.540 124.458 122.820 0.163 0.000 1.902 116 A HA -0.190 4.131 4.320 0.000 0.000 0.217 116 A C 2.028 179.754 177.584 0.237 0.000 1.181 116 A CA 1.186 53.327 52.037 0.173 0.000 0.623 116 A CB -1.226 17.896 19.000 0.203 0.000 0.818 116 A HN 0.713 nan 8.150 nan 0.000 0.443 117 W N 0.666 122.068 121.300 0.170 0.000 2.381 117 W HA -0.161 4.499 4.660 0.000 0.000 0.301 117 W C 2.282 178.961 176.519 0.266 0.000 1.205 117 W CA 1.612 59.126 57.345 0.281 0.000 1.285 117 W CB -0.167 29.557 29.460 0.441 0.000 1.133 117 W HN 0.317 nan 8.180 nan 0.000 0.521 118 R N 0.143 120.818 120.500 0.292 0.000 2.081 118 R HA -0.212 4.128 4.340 0.000 0.000 0.235 118 R C 2.055 178.368 176.300 0.020 0.000 1.131 118 R CA 1.886 58.063 56.100 0.129 0.000 0.960 118 R CB -0.621 29.762 30.300 0.140 0.000 0.856 118 R HN 0.000 nan 8.270 nan 0.000 0.436 119 E N 1.106 121.315 120.200 0.015 0.000 2.070 119 E HA -0.190 4.160 4.350 0.000 0.000 0.197 119 E C 1.627 178.140 176.600 -0.144 0.000 1.004 119 E CA 1.525 57.898 56.400 -0.045 0.000 0.805 119 E CB -0.154 29.532 29.700 -0.024 0.000 0.744 119 E HN 0.323 nan 8.360 nan 0.000 0.451 120 I N -0.794 119.621 120.570 -0.257 0.000 2.439 120 I HA -0.168 4.003 4.170 0.000 0.000 0.251 120 I C 0.739 176.449 176.117 -0.678 0.000 1.139 120 I CA 0.976 61.966 61.300 -0.517 0.000 1.438 120 I CB -0.157 37.340 38.000 -0.838 0.000 1.085 120 I HN 0.126 nan 8.210 nan 0.000 0.427 121 H N -0.993 117.876 119.070 -0.335 0.000 2.507 121 H HA 0.206 4.763 4.556 0.001 0.000 0.271 121 H C 1.570 176.800 175.328 -0.163 0.000 1.224 121 H CA -0.109 55.767 56.048 -0.287 0.000 1.000 121 H CB 0.625 30.134 29.762 -0.421 0.000 1.663 121 H HN -0.021 nan 8.280 nan 0.000 0.548 122 S N 0.438 116.098 115.700 -0.067 0.000 2.353 122 S HA -0.209 4.261 4.470 0.000 0.000 0.222 122 S C 1.812 176.402 174.600 -0.017 0.000 1.035 122 S CA 1.902 60.080 58.200 -0.036 0.000 1.025 122 S CB 0.069 63.239 63.200 -0.051 0.000 0.902 122 S HN 0.488 nan 8.310 nan 0.000 0.440 123 D N 0.473 120.859 120.400 -0.023 0.000 2.149 123 D HA 0.004 4.644 4.640 0.000 0.000 0.201 123 D C 2.060 178.357 176.300 -0.004 0.000 0.972 123 D CA 0.837 54.829 54.000 -0.014 0.000 0.835 123 D CB -0.272 40.517 40.800 -0.020 0.000 0.966 123 D HN 0.590 nan 8.370 nan 0.000 0.476 124 E N -0.424 119.778 120.200 0.002 0.000 2.158 124 E HA 0.022 4.372 4.350 0.000 0.000 0.191 124 E C 1.464 178.065 176.600 0.001 0.000 0.982 124 E CA 0.346 56.746 56.400 0.000 0.000 0.823 124 E CB 0.235 29.935 29.700 -0.001 0.000 0.766 124 E HN 0.217 nan 8.360 nan 0.000 0.468 125 L N 0.566 121.796 121.223 0.011 0.000 2.667 125 L HA 0.294 4.635 4.340 0.000 0.000 0.232 125 L C 0.939 177.825 176.870 0.026 0.000 1.138 125 L CA -0.575 54.280 54.840 0.024 0.000 0.921 125 L CB 0.125 42.214 42.059 0.049 0.000 1.180 125 L HN 0.039 nan 8.230 nan 0.000 0.487 126 A N 0.000 122.829 122.820 0.016 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.044 52.037 0.012 0.000 0.836 126 A CB 0.000 19.003 19.000 0.005 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486