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 1p8c_1_E DATA FIRST_RESID 2 DATA SEQUENCE EYKKFVEARR ELNEKVLSRG TLNTKRFFNL DSAVYRPGKL DVKTKELMGL DATA SEQUENCE VASTVLRCDD CIRYHLVRCV QEGASDEEIF EALDIALVVG GSIVIPHLRR DATA SEQUENCE AVGFLEELRE MEKNGETIS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.881 176.600 0.468 0.000 1.382 2 E CA 0.000 56.555 56.400 0.258 0.000 0.976 2 E CB 0.000 29.810 29.700 0.183 0.000 0.812 3 Y N 2.551 123.030 120.300 0.297 0.000 2.728 3 Y HA 0.337 4.887 4.550 -0.000 0.000 0.267 3 Y C 1.122 177.219 175.900 0.328 0.000 1.169 3 Y CA 0.405 58.751 58.100 0.409 0.000 1.168 3 Y CB 0.447 38.967 38.460 0.100 0.000 1.370 3 Y HN 0.328 nan 8.280 nan 0.000 0.482 4 K N 0.971 121.409 120.400 0.063 0.000 2.486 4 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 4 K C 1.356 177.929 176.600 -0.044 0.000 1.033 4 K CA 0.676 56.915 56.287 -0.080 0.000 1.004 4 K CB 0.177 32.751 32.500 0.123 0.000 0.798 4 K HN 0.321 nan 8.250 nan 0.000 0.495 5 K N -0.323 120.102 120.400 0.041 0.000 2.202 5 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 5 K C 1.704 178.336 176.600 0.053 0.000 1.051 5 K CA 0.429 56.745 56.287 0.049 0.000 0.977 5 K CB -0.037 32.515 32.500 0.086 0.000 0.792 5 K HN 0.007 nan 8.250 nan 0.000 0.469 6 F N 2.311 122.222 119.950 -0.065 0.000 2.010 6 F HA -0.228 4.299 4.527 -0.001 0.000 0.296 6 F C 1.901 177.638 175.800 -0.104 0.000 1.146 6 F CA 1.327 59.283 58.000 -0.073 0.000 1.181 6 F CB -0.726 38.249 39.000 -0.040 0.000 0.965 6 F HN -0.315 nan 8.300 nan 0.000 0.480 7 V N 0.703 120.297 119.914 -0.534 0.000 2.546 7 V HA -0.312 3.807 4.120 -0.000 0.000 0.254 7 V C 2.406 178.297 176.094 -0.338 0.000 1.076 7 V CA 2.244 64.201 62.300 -0.572 0.000 1.087 7 V CB -0.860 30.692 31.823 -0.453 0.000 0.674 7 V HN 0.540 nan 8.190 nan 0.000 0.470 8 E N 0.060 120.125 120.200 -0.225 0.000 2.033 8 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 8 E C 2.303 178.832 176.600 -0.119 0.000 0.979 8 E CA 1.076 57.397 56.400 -0.132 0.000 0.802 8 E CB -0.241 29.414 29.700 -0.075 0.000 0.763 8 E HN 0.514 nan 8.360 nan 0.000 0.449 9 A N 1.831 124.588 122.820 -0.105 0.000 1.877 9 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 9 A C 2.230 179.752 177.584 -0.103 0.000 1.186 9 A CA 1.756 53.750 52.037 -0.072 0.000 0.620 9 A CB -0.721 18.262 19.000 -0.028 0.000 0.822 9 A HN 0.284 nan 8.150 nan 0.000 0.443 10 R N -0.488 119.895 120.500 -0.195 0.000 2.122 10 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 10 R C 2.492 178.708 176.300 -0.140 0.000 1.129 10 R CA 2.146 58.114 56.100 -0.219 0.000 0.925 10 R CB -0.447 29.558 30.300 -0.492 0.000 0.850 10 R HN 0.536 nan 8.270 nan 0.000 0.431 11 R N 0.416 120.820 120.500 -0.159 0.000 2.096 11 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 11 R C 2.242 178.505 176.300 -0.062 0.000 1.139 11 R CA 2.294 58.338 56.100 -0.094 0.000 0.952 11 R CB -0.353 29.892 30.300 -0.092 0.000 0.854 11 R HN 0.496 nan 8.270 nan 0.000 0.436 12 E N 0.284 120.446 120.200 -0.063 0.000 2.015 12 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 12 E C 2.212 178.791 176.600 -0.035 0.000 0.991 12 E CA 1.346 57.719 56.400 -0.044 0.000 0.802 12 E CB -0.121 29.555 29.700 -0.040 0.000 0.759 12 E HN 0.393 nan 8.360 nan 0.000 0.447 13 L N 1.065 122.270 121.223 -0.030 0.000 2.131 13 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 13 L C 2.360 179.229 176.870 -0.001 0.000 1.092 13 L CA 0.707 55.540 54.840 -0.012 0.000 0.759 13 L CB -0.573 41.485 42.059 -0.001 0.000 0.903 13 L HN 0.175 nan 8.230 nan 0.000 0.435 14 N N 0.650 119.354 118.700 0.006 0.000 2.058 14 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 14 N C 1.784 177.259 175.510 -0.058 0.000 1.037 14 N CA 1.690 54.767 53.050 0.045 0.000 0.848 14 N CB -0.139 38.393 38.487 0.074 0.000 1.021 14 N HN 0.540 nan 8.380 nan 0.000 0.422 15 E N 0.273 120.438 120.200 -0.058 0.000 2.268 15 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 15 E C 1.728 178.276 176.600 -0.086 0.000 0.995 15 E CA 1.042 57.394 56.400 -0.080 0.000 0.836 15 E CB -0.031 29.636 29.700 -0.055 0.000 0.763 15 E HN 0.197 nan 8.360 nan 0.000 0.491 16 K N 0.556 120.917 120.400 -0.065 0.000 2.062 16 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 16 K C 2.055 178.611 176.600 -0.073 0.000 1.051 16 K CA 1.206 57.459 56.287 -0.055 0.000 0.941 16 K CB 0.092 32.572 32.500 -0.033 0.000 0.719 16 K HN 0.016 nan 8.250 nan 0.000 0.440 17 V N 1.425 121.287 119.914 -0.086 0.000 2.343 17 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 17 V C 2.145 178.112 176.094 -0.211 0.000 1.051 17 V CA 1.540 63.774 62.300 -0.111 0.000 1.036 17 V CB -0.383 31.405 31.823 -0.059 0.000 0.654 17 V HN 0.285 nan 8.190 nan 0.000 0.451 18 L N -0.065 120.976 121.223 -0.303 0.000 2.027 18 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 18 L C 2.768 179.535 176.870 -0.171 0.000 1.074 18 L CA 1.715 56.366 54.840 -0.315 0.000 0.745 18 L CB -0.772 41.089 42.059 -0.331 0.000 0.898 18 L HN 0.436 nan 8.230 nan 0.000 0.433 19 S N 0.587 116.210 115.700 -0.128 0.000 2.392 19 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 19 S C 1.949 176.507 174.600 -0.070 0.000 1.041 19 S CA 1.455 59.605 58.200 -0.083 0.000 1.100 19 S CB -0.202 62.959 63.200 -0.066 0.000 1.029 19 S HN 0.344 nan 8.310 nan 0.000 0.424 20 R N 1.297 121.758 120.500 -0.065 0.000 2.325 20 R HA 0.171 4.511 4.340 -0.000 0.000 0.214 20 R C 1.198 177.467 176.300 -0.052 0.000 0.961 20 R CA 0.415 56.486 56.100 -0.049 0.000 1.086 20 R CB -0.407 29.870 30.300 -0.038 0.000 1.037 20 R HN 0.510 nan 8.270 nan 0.000 0.493 21 G N 0.377 109.134 108.800 -0.072 0.000 2.773 21 G HA2 0.279 4.239 3.960 -0.000 0.000 0.186 21 G HA3 0.279 4.239 3.960 -0.000 0.000 0.186 21 G C -0.101 174.768 174.900 -0.052 0.000 1.411 21 G CA 0.021 45.080 45.100 -0.067 0.000 1.054 21 G HN 0.202 nan 8.290 nan 0.000 0.579 22 T N -3.228 111.300 114.554 -0.044 0.000 2.838 22 T HA 0.413 4.763 4.350 -0.000 0.000 0.292 22 T C 1.199 175.890 174.700 -0.016 0.000 1.113 22 T CA -0.666 61.419 62.100 -0.024 0.000 1.008 22 T CB 1.333 70.195 68.868 -0.008 0.000 1.259 22 T HN 0.212 nan 8.240 nan 0.000 0.520 23 L N 0.861 122.083 121.223 -0.003 0.000 2.187 23 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 23 L C 2.226 179.119 176.870 0.038 0.000 1.100 23 L CA 1.371 56.217 54.840 0.010 0.000 0.765 23 L CB -0.441 41.625 42.059 0.012 0.000 0.904 23 L HN 0.652 nan 8.230 nan 0.000 0.437 24 N N -0.966 117.763 118.700 0.047 0.000 2.171 24 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 24 N C 1.671 177.268 175.510 0.145 0.000 1.021 24 N CA 1.842 54.946 53.050 0.091 0.000 0.854 24 N CB -0.462 38.066 38.487 0.069 0.000 0.994 24 N HN 0.334 nan 8.380 nan 0.000 0.426 25 T N 2.435 117.044 114.554 0.092 0.000 2.580 25 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 25 T C 1.853 176.652 174.700 0.164 0.000 1.063 25 T CA 1.268 63.444 62.100 0.127 0.000 1.170 25 T CB -0.280 68.570 68.868 -0.030 0.000 0.863 25 T HN 0.291 nan 8.240 nan 0.000 0.418 26 K N 1.053 121.454 120.400 0.001 0.000 2.059 26 K HA -0.152 4.167 4.320 -0.000 0.000 0.212 26 K C 2.634 179.305 176.600 0.119 0.000 1.050 26 K CA 1.493 57.774 56.287 -0.010 0.000 0.927 26 K CB -0.285 32.193 32.500 -0.035 0.000 0.714 26 K HN 0.293 nan 8.250 nan 0.000 0.447 27 R N -0.251 120.325 120.500 0.125 0.000 2.120 27 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 27 R C 2.224 178.619 176.300 0.159 0.000 1.123 27 R CA 1.178 57.349 56.100 0.118 0.000 0.975 27 R CB -0.293 30.061 30.300 0.090 0.000 0.866 27 R HN 0.182 nan 8.270 nan 0.000 0.446 28 F N 0.344 120.384 119.950 0.149 0.000 2.113 28 F HA -0.153 4.374 4.527 0.000 0.000 0.297 28 F C 1.656 177.568 175.800 0.187 0.000 1.103 28 F CA 1.333 59.424 58.000 0.152 0.000 1.248 28 F CB -0.161 38.940 39.000 0.167 0.000 0.999 28 F HN -0.167 nan 8.300 nan 0.000 0.475 29 F N 1.140 121.195 119.950 0.175 0.000 2.095 29 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 29 F C 2.239 178.024 175.800 -0.026 0.000 1.104 29 F CA 2.060 60.107 58.000 0.078 0.000 1.232 29 F CB -1.502 37.542 39.000 0.073 0.000 0.987 29 F HN 0.027 nan 8.300 nan 0.000 0.475 30 N N -0.163 118.646 118.700 0.182 0.000 2.094 30 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 30 N C 1.727 177.239 175.510 0.004 0.000 1.023 30 N CA 0.946 54.043 53.050 0.077 0.000 0.857 30 N CB -0.303 38.217 38.487 0.055 0.000 1.013 30 N HN 0.079 nan 8.380 nan 0.000 0.426 31 L N 1.226 122.402 121.223 -0.078 0.000 2.141 31 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 31 L C 1.639 178.400 176.870 -0.180 0.000 1.094 31 L CA 1.613 56.356 54.840 -0.162 0.000 0.763 31 L CB -0.574 41.319 42.059 -0.277 0.000 0.908 31 L HN 0.094 nan 8.230 nan 0.000 0.437 32 D N -1.587 118.690 120.400 -0.205 0.000 2.178 32 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 32 D C 2.233 178.605 176.300 0.120 0.000 0.974 32 D CA 1.330 55.271 54.000 -0.099 0.000 0.841 32 D CB 0.204 40.908 40.800 -0.159 0.000 0.953 32 D HN 0.480 nan 8.370 nan 0.000 0.478 33 S N -0.522 115.233 115.700 0.091 0.000 2.404 33 S HA 0.168 4.638 4.470 -0.000 0.000 0.223 33 S C 2.293 176.998 174.600 0.175 0.000 1.040 33 S CA 0.651 58.960 58.200 0.182 0.000 0.957 33 S CB -0.509 62.760 63.200 0.116 0.000 0.826 33 S HN 0.227 nan 8.310 nan 0.000 0.491 34 A N 1.395 124.255 122.820 0.067 0.000 1.958 34 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 34 A C 2.297 179.869 177.584 -0.020 0.000 1.178 34 A CA 1.777 53.829 52.037 0.025 0.000 0.642 34 A CB -1.270 17.722 19.000 -0.013 0.000 0.816 34 A HN 0.597 nan 8.150 nan 0.000 0.453 35 V N -1.614 118.242 119.914 -0.097 0.000 3.444 35 V HA -0.091 4.029 4.120 -0.000 0.000 0.271 35 V C 1.259 177.079 176.094 -0.457 0.000 1.188 35 V CA 1.115 63.250 62.300 -0.274 0.000 1.168 35 V CB -0.817 30.793 31.823 -0.355 0.000 0.810 35 V HN 0.675 nan 8.190 nan 0.000 0.500 36 Y N -0.182 120.140 120.300 0.036 0.000 2.467 36 Y HA 0.385 4.935 4.550 -0.000 0.000 0.250 36 Y C 1.383 177.312 175.900 0.049 0.000 1.155 36 Y CA -0.583 57.553 58.100 0.060 0.000 1.249 36 Y CB 0.155 38.690 38.460 0.125 0.000 1.146 36 Y HN 0.098 nan 8.280 nan 0.000 0.524 37 R N 1.329 121.891 120.500 0.102 0.000 2.539 37 R HA 0.201 4.541 4.340 -0.000 0.000 0.275 37 R C -2.450 173.878 176.300 0.046 0.000 1.077 37 R CA -1.751 54.397 56.100 0.079 0.000 1.097 37 R CB -0.194 30.138 30.300 0.054 0.000 1.018 37 R HN -0.051 nan 8.270 nan 0.000 0.483 38 P HA -0.045 nan 4.420 nan 0.000 0.263 38 P C -0.236 177.073 177.300 0.015 0.000 1.175 38 P CA 0.327 63.446 63.100 0.032 0.000 0.761 38 P CB 0.641 32.359 31.700 0.031 0.000 0.794 39 G N 1.534 110.339 108.800 0.008 0.000 2.871 39 G HA2 0.250 4.210 3.960 -0.000 0.000 0.282 39 G HA3 0.250 4.210 3.960 -0.000 0.000 0.282 39 G C 0.140 175.041 174.900 0.000 0.000 1.212 39 G CA -0.551 44.549 45.100 -0.001 0.000 0.812 39 G HN 0.122 nan 8.290 nan 0.000 0.547 40 K N -0.766 119.632 120.400 -0.004 0.000 2.442 40 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 40 K C 0.670 177.270 176.600 -0.000 0.000 1.045 40 K CA 0.662 56.947 56.287 -0.002 0.000 0.937 40 K CB -0.466 32.030 32.500 -0.006 0.000 0.757 40 K HN 0.242 nan 8.250 nan 0.000 0.474 41 L N 0.998 122.221 121.223 0.000 0.000 2.346 41 L HA 0.241 4.580 4.340 -0.000 0.000 0.276 41 L C -0.237 176.642 176.870 0.015 0.000 1.006 41 L CA -1.103 53.740 54.840 0.005 0.000 0.817 41 L CB 1.779 43.838 42.059 0.000 0.000 1.272 41 L HN 0.032 nan 8.230 nan 0.000 0.421 42 D N 1.065 121.477 120.400 0.020 0.000 2.364 42 D HA -0.081 4.559 4.640 -0.000 0.000 0.236 42 D C 0.863 177.190 176.300 0.044 0.000 1.221 42 D CA 0.112 54.129 54.000 0.028 0.000 0.891 42 D CB 1.928 42.744 40.800 0.027 0.000 1.190 42 D HN 0.312 nan 8.370 nan 0.000 0.449 43 V N 1.166 121.112 119.914 0.053 0.000 2.871 43 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 43 V C 2.084 178.228 176.094 0.084 0.000 1.082 43 V CA 1.493 63.842 62.300 0.081 0.000 1.105 43 V CB -0.318 31.552 31.823 0.078 0.000 0.713 43 V HN 0.511 nan 8.190 nan 0.000 0.473 44 K N -0.459 119.974 120.400 0.056 0.000 2.155 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 44 K C 1.966 178.596 176.600 0.050 0.000 1.052 44 K CA 1.843 58.158 56.287 0.047 0.000 0.948 44 K CB -0.170 32.349 32.500 0.032 0.000 0.728 44 K HN 0.563 nan 8.250 nan 0.000 0.448 45 T N 0.747 115.330 114.554 0.048 0.000 2.812 45 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 45 T C 1.620 176.358 174.700 0.063 0.000 1.042 45 T CA 1.096 63.222 62.100 0.042 0.000 1.140 45 T CB -0.036 68.850 68.868 0.029 0.000 0.870 45 T HN 0.129 nan 8.240 nan 0.000 0.445 46 K N 1.190 121.646 120.400 0.094 0.000 2.057 46 K HA -0.022 4.297 4.320 -0.000 0.000 0.207 46 K C 2.410 179.190 176.600 0.299 0.000 1.049 46 K CA 1.038 57.420 56.287 0.158 0.000 0.931 46 K CB -0.077 32.531 32.500 0.181 0.000 0.714 46 K HN 0.195 nan 8.250 nan 0.000 0.440 47 E N 0.046 120.377 120.200 0.218 0.000 2.152 47 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 47 E C 2.010 178.618 176.600 0.013 0.000 0.983 47 E CA 0.676 57.146 56.400 0.117 0.000 0.818 47 E CB -0.011 29.739 29.700 0.083 0.000 0.758 47 E HN 0.292 nan 8.360 nan 0.000 0.467 48 L N 0.182 121.423 121.223 0.029 0.000 2.141 48 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 48 L C 2.567 179.424 176.870 -0.022 0.000 1.094 48 L CA 0.776 55.614 54.840 -0.003 0.000 0.763 48 L CB -0.304 41.761 42.059 0.009 0.000 0.908 48 L HN 0.131 nan 8.230 nan 0.000 0.437 49 M N -0.829 118.778 119.600 0.011 0.000 2.175 49 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 49 M C 2.309 178.589 176.300 -0.033 0.000 1.063 49 M CA 1.747 57.051 55.300 0.006 0.000 1.119 49 M CB -0.859 31.760 32.600 0.031 0.000 1.377 49 M HN 0.337 nan 8.290 nan 0.000 0.415 50 G N 0.680 109.429 108.800 -0.085 0.000 2.422 50 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 50 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 50 G C 1.423 176.035 174.900 -0.481 0.000 1.146 50 G CA 0.527 45.329 45.100 -0.497 0.000 0.769 50 G HN 0.317 nan 8.290 nan 0.000 0.547 51 L N 0.912 121.967 121.223 -0.280 0.000 2.017 51 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 51 L C 2.943 179.768 176.870 -0.074 0.000 1.073 51 L CA 1.532 56.309 54.840 -0.106 0.000 0.745 51 L CB -0.697 41.332 42.059 -0.051 0.000 0.894 51 L HN 0.087 nan 8.230 nan 0.000 0.432 52 V N 0.218 120.094 119.914 -0.065 0.000 2.287 52 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 52 V C 2.819 178.889 176.094 -0.039 0.000 1.053 52 V CA 1.816 64.091 62.300 -0.043 0.000 1.027 52 V CB -1.488 30.317 31.823 -0.029 0.000 0.646 52 V HN 0.633 nan 8.190 nan 0.000 0.447 53 A N -0.155 122.640 122.820 -0.041 0.000 1.877 53 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 53 A C 2.421 179.991 177.584 -0.023 0.000 1.186 53 A CA 2.326 54.348 52.037 -0.025 0.000 0.620 53 A CB -0.721 18.274 19.000 -0.007 0.000 0.822 53 A HN 0.545 nan 8.150 nan 0.000 0.443 54 S N -0.610 115.078 115.700 -0.020 0.000 2.453 54 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 54 S C 1.826 176.402 174.600 -0.040 0.000 1.005 54 S CA 1.474 59.677 58.200 0.005 0.000 0.949 54 S CB -0.305 62.947 63.200 0.087 0.000 0.774 54 S HN 0.691 nan 8.310 nan 0.000 0.510 55 T N 2.263 116.789 114.554 -0.046 0.000 2.814 55 T HA -0.027 4.323 4.350 -0.000 0.000 0.254 55 T C 2.241 176.890 174.700 -0.086 0.000 1.037 55 T CA 1.303 63.365 62.100 -0.064 0.000 1.143 55 T CB -0.468 68.375 68.868 -0.041 0.000 0.866 55 T HN 0.421 nan 8.240 nan 0.000 0.431 56 V N 0.650 120.529 119.914 -0.059 0.000 2.568 56 V HA 0.018 4.138 4.120 -0.000 0.000 0.253 56 V C 1.961 178.009 176.094 -0.076 0.000 1.072 56 V CA 1.538 63.806 62.300 -0.054 0.000 1.084 56 V CB -1.134 30.669 31.823 -0.032 0.000 0.676 56 V HN 0.424 nan 8.190 nan 0.000 0.469 57 L N -0.696 120.477 121.223 -0.083 0.000 2.592 57 L HA 0.336 4.676 4.340 -0.000 0.000 0.227 57 L C 1.120 177.894 176.870 -0.160 0.000 1.127 57 L CA -0.064 54.723 54.840 -0.089 0.000 0.884 57 L CB -0.332 41.697 42.059 -0.051 0.000 1.065 57 L HN 0.316 nan 8.230 nan 0.000 0.457 58 R N -0.068 120.269 120.500 -0.272 0.000 3.205 58 R HA -0.212 4.128 4.340 -0.000 0.000 0.249 58 R C -0.364 175.704 176.300 -0.387 0.000 0.937 58 R CA 0.414 56.157 56.100 -0.596 0.000 0.641 58 R CB -2.134 27.728 30.300 -0.731 0.000 1.114 58 R HN 0.380 nan 8.270 nan 0.000 0.451 59 C N 0.774 119.961 119.300 -0.188 0.000 2.291 59 C HA 0.271 4.730 4.460 -0.000 0.000 0.322 59 C C 1.600 176.578 174.990 -0.020 0.000 1.205 59 C CA -0.949 58.030 59.018 -0.064 0.000 1.495 59 C CB 0.706 28.429 27.740 -0.028 0.000 2.127 59 C HN 0.529 nan 8.230 nan 0.000 0.452 60 D N 2.335 122.753 120.400 0.029 0.000 2.092 60 D HA -0.120 4.519 4.640 -0.000 0.000 0.193 60 D C 1.424 177.642 176.300 -0.137 0.000 0.994 60 D CA 1.854 55.841 54.000 -0.021 0.000 0.828 60 D CB 0.095 40.883 40.800 -0.019 0.000 0.963 60 D HN 0.700 nan 8.370 nan 0.000 0.450 61 D N -0.111 120.248 120.400 -0.067 0.000 2.123 61 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 61 D C 2.274 178.607 176.300 0.055 0.000 0.992 61 D CA 0.664 54.664 54.000 -0.001 0.000 0.833 61 D CB -0.515 40.383 40.800 0.163 0.000 0.954 61 D HN 0.249 nan 8.370 nan 0.000 0.455 62 C N 0.414 119.746 119.300 0.054 0.000 2.422 62 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 62 C C 2.794 177.877 174.990 0.156 0.000 1.305 62 C CA -0.080 59.005 59.018 0.112 0.000 1.757 62 C CB -1.084 26.724 27.740 0.112 0.000 1.962 62 C HN 0.325 nan 8.230 nan 0.000 0.499 63 I N 0.792 121.380 120.570 0.031 0.000 2.163 63 I HA -0.174 3.995 4.170 -0.000 0.000 0.240 63 I C 2.866 178.932 176.117 -0.086 0.000 1.081 63 I CA 1.489 62.787 61.300 -0.003 0.000 1.353 63 I CB -0.564 37.399 38.000 -0.061 0.000 1.054 63 I HN 0.277 nan 8.210 nan 0.000 0.407 64 R N 0.025 120.301 120.500 -0.374 0.000 2.094 64 R HA -0.263 4.076 4.340 -0.000 0.000 0.239 64 R C 2.460 178.678 176.300 -0.137 0.000 1.137 64 R CA 2.304 57.963 56.100 -0.735 0.000 0.943 64 R CB -0.955 28.199 30.300 -1.909 0.000 0.850 64 R HN 0.335 nan 8.270 nan 0.000 0.433 65 Y N 1.210 121.505 120.300 -0.008 0.000 2.069 65 Y HA -0.319 4.231 4.550 -0.000 0.000 0.278 65 Y C 2.303 178.195 175.900 -0.014 0.000 1.175 65 Y CA 1.855 60.079 58.100 0.207 0.000 1.134 65 Y CB -0.388 38.115 38.460 0.071 0.000 0.965 65 Y HN 0.171 nan 8.280 nan 0.000 0.498 66 H N -0.173 118.906 119.070 0.014 0.000 2.521 66 H HA -0.061 4.495 4.556 -0.000 0.000 0.286 66 H C 2.324 177.585 175.328 -0.113 0.000 1.034 66 H CA 1.360 57.333 56.048 -0.125 0.000 1.278 66 H CB -0.065 29.684 29.762 -0.023 0.000 1.386 66 H HN 0.431 nan 8.280 nan 0.000 0.567 67 L N 0.243 121.505 121.223 0.064 0.000 2.049 67 L HA -0.122 4.218 4.340 -0.000 0.000 0.203 67 L C 2.738 179.639 176.870 0.051 0.000 1.074 67 L CA 0.950 55.840 54.840 0.084 0.000 0.749 67 L CB -0.291 41.881 42.059 0.189 0.000 0.907 67 L HN 0.145 nan 8.230 nan 0.000 0.439 68 V N -1.632 118.337 119.914 0.092 0.000 2.392 68 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 68 V C 2.587 178.644 176.094 -0.062 0.000 1.059 68 V CA 1.514 63.844 62.300 0.051 0.000 1.051 68 V CB -0.707 31.223 31.823 0.179 0.000 0.658 68 V HN 0.404 nan 8.190 nan 0.000 0.455 69 R N -0.386 120.005 120.500 -0.181 0.000 2.075 69 R HA -0.064 4.275 4.340 -0.000 0.000 0.232 69 R C 2.373 178.638 176.300 -0.059 0.000 1.126 69 R CA 1.767 57.764 56.100 -0.171 0.000 0.963 69 R CB -1.310 28.824 30.300 -0.277 0.000 0.858 69 R HN 0.617 nan 8.270 nan 0.000 0.435 70 C N 0.170 119.451 119.300 -0.031 0.000 2.440 70 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 70 C C 2.859 177.844 174.990 -0.008 0.000 1.295 70 C CA 0.318 59.333 59.018 -0.005 0.000 1.738 70 C CB -0.646 27.095 27.740 0.002 0.000 1.987 70 C HN 0.210 nan 8.230 nan 0.000 0.492 71 V N 0.250 120.154 119.914 -0.017 0.000 2.283 71 V HA -0.235 3.885 4.120 -0.000 0.000 0.243 71 V C 2.437 178.517 176.094 -0.023 0.000 1.039 71 V CA 1.780 64.066 62.300 -0.023 0.000 1.016 71 V CB -0.846 30.952 31.823 -0.042 0.000 0.650 71 V HN 0.562 nan 8.190 nan 0.000 0.449 72 Q N -0.379 119.405 119.800 -0.026 0.000 2.268 72 Q HA -0.269 4.071 4.340 -0.000 0.000 0.210 72 Q C 1.620 177.616 176.000 -0.008 0.000 0.988 72 Q CA 1.652 57.444 55.803 -0.019 0.000 0.883 72 Q CB -0.100 28.626 28.738 -0.021 0.000 0.911 72 Q HN 0.485 nan 8.270 nan 0.000 0.430 73 E N -0.723 119.474 120.200 -0.004 0.000 2.423 73 E HA 0.147 4.497 4.350 -0.000 0.000 0.198 73 E C 0.109 176.714 176.600 0.008 0.000 1.038 73 E CA 0.211 56.615 56.400 0.007 0.000 1.011 73 E CB 0.041 29.752 29.700 0.017 0.000 1.118 73 E HN 0.374 nan 8.360 nan 0.000 0.451 74 G N 0.375 109.176 108.800 0.001 0.000 2.305 74 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 74 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 74 G C 0.335 175.240 174.900 0.008 0.000 1.036 74 G CA 0.280 45.381 45.100 0.002 0.000 0.887 74 G HN 0.546 nan 8.290 nan 0.000 0.505 75 A N -0.128 122.697 122.820 0.009 0.000 2.354 75 A HA 0.808 5.128 4.320 -0.000 0.000 0.269 75 A C 0.868 178.463 177.584 0.019 0.000 1.109 75 A CA 0.669 52.715 52.037 0.015 0.000 0.800 75 A CB 0.698 19.706 19.000 0.014 0.000 1.045 75 A HN 1.964 nan 8.150 nan 0.000 0.489 76 S N 1.117 116.835 115.700 0.030 0.000 2.585 76 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 76 S C 0.129 174.772 174.600 0.072 0.000 1.241 76 S CA -0.354 57.870 58.200 0.040 0.000 1.041 76 S CB 1.125 64.347 63.200 0.037 0.000 0.987 76 S HN 0.566 nan 8.310 nan 0.000 0.512 77 D N 1.583 122.040 120.400 0.096 0.000 2.203 77 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 77 D C 1.680 178.154 176.300 0.290 0.000 0.997 77 D CA 1.872 55.990 54.000 0.198 0.000 0.863 77 D CB -0.080 40.840 40.800 0.200 0.000 0.928 77 D HN 0.824 nan 8.370 nan 0.000 0.458 78 E N 0.256 120.552 120.200 0.160 0.000 2.072 78 E HA -0.128 4.221 4.350 -0.000 0.000 0.190 78 E C 1.999 178.686 176.600 0.144 0.000 0.982 78 E CA 0.665 57.148 56.400 0.139 0.000 0.803 78 E CB -0.088 29.648 29.700 0.060 0.000 0.755 78 E HN 0.396 nan 8.360 nan 0.000 0.453 79 E N 0.848 121.107 120.200 0.098 0.000 2.077 79 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 79 E C 2.168 178.809 176.600 0.070 0.000 0.989 79 E CA 0.732 57.174 56.400 0.070 0.000 0.800 79 E CB -0.056 29.671 29.700 0.045 0.000 0.746 79 E HN 0.242 nan 8.360 nan 0.000 0.452 80 I N 0.217 120.828 120.570 0.067 0.000 2.163 80 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 80 I C 1.992 178.078 176.117 -0.052 0.000 1.085 80 I CA 1.308 62.602 61.300 -0.010 0.000 1.347 80 I CB -0.263 37.708 38.000 -0.048 0.000 1.044 80 I HN 0.083 nan 8.210 nan 0.000 0.408 81 F N 0.954 120.912 119.950 0.013 0.000 2.293 81 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 81 F C 2.475 178.282 175.800 0.011 0.000 1.086 81 F CA 1.165 59.173 58.000 0.013 0.000 1.375 81 F CB -0.319 38.687 39.000 0.011 0.000 1.045 81 F HN 0.071 nan 8.300 nan 0.000 0.516 82 E N -0.239 120.067 120.200 0.177 0.000 2.204 82 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 82 E C 2.279 178.915 176.600 0.060 0.000 0.989 82 E CA 0.790 57.252 56.400 0.104 0.000 0.824 82 E CB -0.145 29.600 29.700 0.076 0.000 0.756 82 E HN 0.406 nan 8.360 nan 0.000 0.477 83 A N 0.837 123.678 122.820 0.035 0.000 1.903 83 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 83 A C 2.113 179.691 177.584 -0.010 0.000 1.185 83 A CA 0.396 52.436 52.037 0.005 0.000 0.628 83 A CB -0.351 18.642 19.000 -0.012 0.000 0.830 83 A HN 0.092 nan 8.150 nan 0.000 0.446 84 L N -0.244 120.956 121.223 -0.039 0.000 2.083 84 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 84 L C 1.857 178.733 176.870 0.009 0.000 1.083 84 L CA 1.332 56.139 54.840 -0.054 0.000 0.752 84 L CB -0.685 41.274 42.059 -0.166 0.000 0.899 84 L HN 0.284 nan 8.230 nan 0.000 0.433 85 D N 0.267 120.702 120.400 0.057 0.000 2.218 85 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 85 D C 2.230 178.554 176.300 0.039 0.000 0.976 85 D CA 1.165 55.207 54.000 0.070 0.000 0.853 85 D CB 0.030 40.884 40.800 0.090 0.000 0.939 85 D HN 0.344 nan 8.370 nan 0.000 0.481 86 I N 0.537 121.123 120.570 0.027 0.000 2.353 86 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 86 I C 2.319 178.441 176.117 0.008 0.000 1.119 86 I CA 0.659 61.968 61.300 0.016 0.000 1.417 86 I CB 0.007 38.014 38.000 0.011 0.000 1.078 86 I HN -0.078 nan 8.210 nan 0.000 0.421 87 A N 0.478 123.299 122.820 0.001 0.000 1.929 87 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 87 A C 2.328 179.913 177.584 0.002 0.000 1.176 87 A CA 0.885 52.918 52.037 -0.006 0.000 0.628 87 A CB -0.615 18.374 19.000 -0.019 0.000 0.816 87 A HN 0.394 nan 8.150 nan 0.000 0.444 88 L N -0.174 121.057 121.223 0.014 0.000 2.046 88 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 88 L C 2.388 179.271 176.870 0.022 0.000 1.077 88 L CA 1.500 56.355 54.840 0.025 0.000 0.747 88 L CB -0.213 41.870 42.059 0.040 0.000 0.896 88 L HN 0.270 nan 8.230 nan 0.000 0.432 89 V N -0.817 119.109 119.914 0.021 0.000 2.323 89 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 89 V C 2.459 178.560 176.094 0.011 0.000 1.041 89 V CA 1.379 63.689 62.300 0.018 0.000 1.025 89 V CB 0.047 31.882 31.823 0.019 0.000 0.656 89 V HN 0.245 nan 8.190 nan 0.000 0.451 90 V N 0.892 120.811 119.914 0.008 0.000 2.343 90 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 90 V C 2.429 178.523 176.094 0.001 0.000 1.051 90 V CA 2.137 64.439 62.300 0.003 0.000 1.036 90 V CB -1.124 30.698 31.823 -0.000 0.000 0.654 90 V HN 0.617 nan 8.190 nan 0.000 0.451 91 G N -1.297 107.503 108.800 -0.000 0.000 2.985 91 G HA2 0.424 4.383 3.960 -0.000 0.000 0.209 91 G HA3 0.424 4.383 3.960 -0.000 0.000 0.209 91 G C 0.816 175.718 174.900 0.004 0.000 1.165 91 G CA 0.674 45.772 45.100 -0.004 0.000 0.776 91 G HN 0.994 nan 8.290 nan 0.000 0.541 92 G N -0.355 108.451 108.800 0.011 0.000 2.828 92 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.463 92 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.463 92 G C 1.118 176.033 174.900 0.024 0.000 1.394 92 G CA 0.466 45.575 45.100 0.015 0.000 0.862 92 G HN 1.200 nan 8.290 nan 0.000 0.540 93 S N -0.947 114.768 115.700 0.026 0.000 2.481 93 S HA -0.017 4.452 4.470 -0.000 0.000 0.231 93 S C 2.389 177.015 174.600 0.043 0.000 0.996 93 S CA 2.042 60.261 58.200 0.032 0.000 0.942 93 S CB -0.377 62.838 63.200 0.025 0.000 0.768 93 S HN 1.554 nan 8.310 nan 0.000 0.520 94 I N 0.810 121.407 120.570 0.044 0.000 2.916 94 I HA 0.100 4.270 4.170 -0.000 0.000 0.267 94 I C 2.120 178.309 176.117 0.119 0.000 1.263 94 I CA 0.311 61.650 61.300 0.064 0.000 1.471 94 I CB -0.932 37.099 38.000 0.051 0.000 1.089 94 I HN 0.275 nan 8.210 nan 0.000 0.468 95 V N 0.786 120.757 119.914 0.095 0.000 3.052 95 V HA 0.006 4.126 4.120 -0.000 0.000 0.254 95 V C 2.286 178.474 176.094 0.156 0.000 1.100 95 V CA 1.035 63.416 62.300 0.135 0.000 1.112 95 V CB -0.103 31.747 31.823 0.045 0.000 0.738 95 V HN 0.422 nan 8.190 nan 0.000 0.469 96 I N 1.037 121.661 120.570 0.090 0.000 2.181 96 I HA -0.215 3.955 4.170 -0.000 0.000 0.247 96 I C -0.170 175.970 176.117 0.038 0.000 1.081 96 I CA 2.129 63.466 61.300 0.061 0.000 1.340 96 I CB -1.466 36.560 38.000 0.043 0.000 1.036 96 I HN 0.404 nan 8.210 nan 0.000 0.417 97 P HA -0.147 nan 4.420 nan 0.000 0.217 97 P C 1.478 178.676 177.300 -0.171 0.000 1.150 97 P CA 1.415 64.459 63.100 -0.094 0.000 0.832 97 P CB -0.185 31.424 31.700 -0.152 0.000 0.787 98 H N -1.314 117.748 119.070 -0.014 0.000 2.423 98 H HA -0.039 4.516 4.556 -0.000 0.000 0.297 98 H C 1.909 177.219 175.328 -0.030 0.000 1.075 98 H CA 0.914 56.944 56.048 -0.029 0.000 1.342 98 H CB -0.655 29.087 29.762 -0.033 0.000 1.395 98 H HN 0.068 nan 8.280 nan 0.000 0.530 99 L N 1.471 122.741 121.223 0.079 0.000 2.083 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 99 L C 2.522 179.411 176.870 0.032 0.000 1.083 99 L CA 1.298 56.162 54.840 0.040 0.000 0.752 99 L CB -0.287 41.804 42.059 0.053 0.000 0.899 99 L HN 0.013 nan 8.230 nan 0.000 0.433 100 R N -0.784 119.728 120.500 0.020 0.000 2.080 100 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 100 R C 2.352 178.663 176.300 0.019 0.000 1.137 100 R CA 1.871 57.984 56.100 0.022 0.000 0.943 100 R CB -0.463 29.835 30.300 -0.003 0.000 0.846 100 R HN 0.385 nan 8.270 nan 0.000 0.431 101 R N 0.351 120.842 120.500 -0.015 0.000 2.081 101 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 101 R C 2.339 178.656 176.300 0.028 0.000 1.131 101 R CA 1.355 57.449 56.100 -0.011 0.000 0.960 101 R CB -0.430 29.828 30.300 -0.070 0.000 0.856 101 R HN 0.229 nan 8.270 nan 0.000 0.436 102 A N 0.607 123.432 122.820 0.009 0.000 2.024 102 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 102 A C 2.282 179.907 177.584 0.070 0.000 1.164 102 A CA 1.210 53.262 52.037 0.026 0.000 0.643 102 A CB -0.294 18.688 19.000 -0.030 0.000 0.806 102 A HN 0.130 nan 8.150 nan 0.000 0.451 103 V N -0.651 119.300 119.914 0.063 0.000 2.407 103 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 103 V C 2.685 178.846 176.094 0.111 0.000 1.041 103 V CA 1.767 64.128 62.300 0.101 0.000 1.040 103 V CB -0.914 31.005 31.823 0.160 0.000 0.671 103 V HN 0.590 nan 8.190 nan 0.000 0.455 104 G N -1.629 107.235 108.800 0.106 0.000 2.559 104 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 104 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 104 G C 1.404 176.375 174.900 0.119 0.000 1.126 104 G CA 0.488 45.644 45.100 0.094 0.000 0.778 104 G HN 0.488 nan 8.290 nan 0.000 0.543 105 F N 0.205 120.147 119.950 -0.013 0.000 2.317 105 F HA 0.279 4.806 4.527 -0.000 0.000 0.290 105 F C 2.141 177.929 175.800 -0.019 0.000 1.075 105 F CA 0.139 58.127 58.000 -0.019 0.000 1.380 105 F CB -0.045 38.923 39.000 -0.054 0.000 1.093 105 F HN 0.071 nan 8.300 nan 0.000 0.524 106 L N 1.270 122.526 121.223 0.055 0.000 2.131 106 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 106 L C 2.292 179.116 176.870 -0.077 0.000 1.092 106 L CA 2.363 57.188 54.840 -0.025 0.000 0.759 106 L CB -1.014 41.060 42.059 0.025 0.000 0.903 106 L HN 0.438 nan 8.230 nan 0.000 0.435 107 E N -1.315 118.860 120.200 -0.042 0.000 2.299 107 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 107 E C 1.861 178.395 176.600 -0.109 0.000 0.998 107 E CA 0.777 57.149 56.400 -0.047 0.000 0.851 107 E CB -0.441 29.260 29.700 0.003 0.000 0.795 107 E HN 0.722 nan 8.360 nan 0.000 0.492 108 E N 1.378 121.475 120.200 -0.172 0.000 2.106 108 E HA -0.136 4.213 4.350 -0.000 0.000 0.192 108 E C 2.149 178.567 176.600 -0.303 0.000 0.984 108 E CA 0.840 57.112 56.400 -0.215 0.000 0.806 108 E CB 0.003 29.554 29.700 -0.248 0.000 0.750 108 E HN 0.348 nan 8.360 nan 0.000 0.458 109 L N 0.244 121.228 121.223 -0.398 0.000 2.056 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 109 L C 2.668 179.394 176.870 -0.239 0.000 1.078 109 L CA 0.631 55.232 54.840 -0.397 0.000 0.749 109 L CB -0.448 41.376 42.059 -0.392 0.000 0.901 109 L HN 0.023 nan 8.230 nan 0.000 0.433 110 R N 0.470 120.872 120.500 -0.164 0.000 2.127 110 R HA -0.191 4.148 4.340 -0.000 0.000 0.238 110 R C 2.041 178.283 176.300 -0.097 0.000 1.134 110 R CA 1.332 57.371 56.100 -0.102 0.000 0.975 110 R CB -0.561 29.704 30.300 -0.059 0.000 0.865 110 R HN 0.517 nan 8.270 nan 0.000 0.447 111 E N -0.140 119.995 120.200 -0.109 0.000 2.158 111 E HA -0.052 4.297 4.350 -0.000 0.000 0.191 111 E C 1.876 178.413 176.600 -0.106 0.000 0.982 111 E CA 0.538 56.885 56.400 -0.090 0.000 0.823 111 E CB 0.105 29.757 29.700 -0.081 0.000 0.766 111 E HN 0.211 nan 8.360 nan 0.000 0.468 112 M N 0.811 120.316 119.600 -0.158 0.000 2.099 112 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 112 M C 2.332 178.553 176.300 -0.132 0.000 1.067 112 M CA 1.921 57.118 55.300 -0.172 0.000 1.124 112 M CB -0.227 32.196 32.600 -0.295 0.000 1.353 112 M HN 0.178 nan 8.290 nan 0.000 0.410 113 E N 1.346 121.466 120.200 -0.132 0.000 2.204 113 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 113 E C 1.740 178.301 176.600 -0.066 0.000 0.989 113 E CA 1.370 57.714 56.400 -0.093 0.000 0.824 113 E CB -0.444 29.204 29.700 -0.087 0.000 0.756 113 E HN 0.585 nan 8.360 nan 0.000 0.477 114 K N 0.987 121.348 120.400 -0.064 0.000 2.097 114 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 114 K C 0.740 177.315 176.600 -0.040 0.000 1.050 114 K CA 1.645 57.904 56.287 -0.046 0.000 0.938 114 K CB -0.240 32.235 32.500 -0.042 0.000 0.718 114 K HN 0.016 nan 8.250 nan 0.000 0.442 115 N N 0.794 119.466 118.700 -0.046 0.000 2.389 115 N HA 0.136 4.876 4.740 -0.000 0.000 0.237 115 N C -0.212 175.276 175.510 -0.036 0.000 1.148 115 N CA 0.543 53.571 53.050 -0.037 0.000 0.854 115 N CB 0.851 39.316 38.487 -0.037 0.000 1.115 115 N HN 0.496 nan 8.380 nan 0.000 0.492 116 G N 0.589 109.366 108.800 -0.038 0.000 2.416 116 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.301 116 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.301 116 G C -0.261 174.617 174.900 -0.036 0.000 0.985 116 G CA 0.327 45.407 45.100 -0.034 0.000 0.934 116 G HN 0.455 nan 8.290 nan 0.000 0.513 117 E N 0.074 120.243 120.200 -0.052 0.000 2.313 117 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 117 E C 0.432 176.999 176.600 -0.056 0.000 1.038 117 E CA -0.372 55.998 56.400 -0.050 0.000 0.863 117 E CB 0.719 30.378 29.700 -0.068 0.000 1.060 117 E HN 0.136 nan 8.360 nan 0.000 0.402 118 T N 3.231 117.771 114.554 -0.024 0.000 2.853 118 T HA 0.187 4.537 4.350 -0.000 0.000 0.298 118 T C 0.312 175.007 174.700 -0.008 0.000 0.978 118 T CA -0.012 62.084 62.100 -0.006 0.000 1.152 118 T CB -0.286 68.599 68.868 0.027 0.000 0.914 118 T HN 0.308 nan 8.240 nan 0.000 0.539 119 I N 1.493 122.049 120.570 -0.024 0.000 2.428 119 I HA 0.607 4.777 4.170 -0.000 0.000 0.279 119 I C 0.215 176.374 176.117 0.069 0.000 1.040 119 I CA -0.751 60.534 61.300 -0.024 0.000 1.171 119 I CB 0.804 38.727 38.000 -0.128 0.000 1.312 119 I HN 0.538 nan 8.210 nan 0.000 0.470 120 S N 0.000 115.799 115.700 0.164 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.269 58.200 0.114 0.000 1.107 120 S CB 0.000 63.249 63.200 0.082 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517