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_D DATA FIRST_RESID 2 DATA SEQUENCE EYKKFVEARR ELNEKVLSRG TLNTKRFFNL DSAVYRPGKL DVKTKELMGL DATA SEQUENCE VASTVLRCDD CIRYHLVRCV QEGASDEEIF EALDIALVVG GSIVIPHLRR DATA SEQUENCE AVGFLEELRE MEKNGETI 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 0.000 176.780 176.600 0.300 0.000 1.382 2 E CA 0.000 56.521 56.400 0.201 0.000 0.976 2 E CB 0.000 29.809 29.700 0.181 0.000 0.812 3 Y N 2.871 123.309 120.300 0.229 0.000 2.134 3 Y HA 0.095 4.643 4.550 -0.004 0.000 0.283 3 Y C 1.986 178.039 175.900 0.255 0.000 1.108 3 Y CA 2.041 60.322 58.100 0.303 0.000 1.096 3 Y CB -0.035 38.537 38.460 0.186 0.000 1.005 3 Y HN -0.180 nan 8.280 nan 0.000 0.487 4 K N 0.488 121.039 120.400 0.251 0.000 2.442 4 K HA -0.198 4.119 4.320 -0.005 0.000 0.200 4 K C 1.734 178.353 176.600 0.032 0.000 1.045 4 K CA 1.281 57.635 56.287 0.111 0.000 0.937 4 K CB -0.117 32.483 32.500 0.167 0.000 0.757 4 K HN 0.207 nan 8.250 nan 0.000 0.474 5 K N 0.199 120.641 120.400 0.070 0.000 2.202 5 K HA 0.035 4.352 4.320 -0.005 0.000 0.201 5 K C 1.704 178.322 176.600 0.030 0.000 1.051 5 K CA 0.321 56.639 56.287 0.051 0.000 0.977 5 K CB -0.231 32.319 32.500 0.084 0.000 0.792 5 K HN 0.020 nan 8.250 nan 0.000 0.469 6 F N 0.199 120.098 119.950 -0.084 0.000 2.146 6 F HA -0.099 4.426 4.527 -0.004 0.000 0.298 6 F C 1.417 177.127 175.800 -0.151 0.000 1.096 6 F CA 1.235 59.168 58.000 -0.111 0.000 1.275 6 F CB 0.044 38.979 39.000 -0.108 0.000 1.008 6 F HN -0.169 nan 8.300 nan 0.000 0.480 7 V N 0.121 119.856 119.914 -0.300 0.000 2.379 7 V HA -0.230 3.887 4.120 -0.005 0.000 0.245 7 V C 2.207 178.153 176.094 -0.245 0.000 1.044 7 V CA 2.012 64.104 62.300 -0.346 0.000 1.036 7 V CB -0.858 30.771 31.823 -0.323 0.000 0.664 7 V HN 0.387 nan 8.190 nan 0.000 0.453 8 E N 0.276 120.377 120.200 -0.166 0.000 2.338 8 E HA -0.120 4.227 4.350 -0.005 0.000 0.197 8 E C 2.077 178.609 176.600 -0.114 0.000 1.007 8 E CA 1.015 57.354 56.400 -0.102 0.000 0.849 8 E CB -0.037 29.632 29.700 -0.052 0.000 0.774 8 E HN 0.612 nan 8.360 nan 0.000 0.506 9 A N 0.866 123.587 122.820 -0.165 0.000 1.924 9 A HA -0.008 4.309 4.320 -0.005 0.000 0.211 9 A C 2.077 179.545 177.584 -0.193 0.000 1.198 9 A CA 0.755 52.702 52.037 -0.151 0.000 0.657 9 A CB -0.294 18.624 19.000 -0.137 0.000 0.852 9 A HN 0.159 nan 8.150 nan 0.000 0.454 10 R N 0.694 120.995 120.500 -0.330 0.000 2.083 10 R HA -0.260 4.077 4.340 -0.005 0.000 0.237 10 R C 2.403 178.597 176.300 -0.176 0.000 1.137 10 R CA 2.245 58.148 56.100 -0.328 0.000 0.951 10 R CB -0.342 29.629 30.300 -0.549 0.000 0.851 10 R HN 0.591 nan 8.270 nan 0.000 0.434 11 R N 0.382 120.790 120.500 -0.152 0.000 2.083 11 R HA -0.149 4.188 4.340 -0.005 0.000 0.237 11 R C 2.180 178.449 176.300 -0.052 0.000 1.137 11 R CA 2.064 58.118 56.100 -0.076 0.000 0.951 11 R CB -0.877 29.386 30.300 -0.061 0.000 0.851 11 R HN 0.403 nan 8.270 nan 0.000 0.434 12 E N 0.783 120.946 120.200 -0.062 0.000 2.072 12 E HA -0.113 4.234 4.350 -0.005 0.000 0.190 12 E C 2.102 178.678 176.600 -0.040 0.000 0.982 12 E CA 1.064 57.437 56.400 -0.044 0.000 0.803 12 E CB 0.004 29.678 29.700 -0.043 0.000 0.755 12 E HN 0.449 nan 8.360 nan 0.000 0.453 13 L N 0.854 122.046 121.223 -0.051 0.000 2.042 13 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 13 L C 2.374 179.242 176.870 -0.003 0.000 1.076 13 L CA 1.320 56.139 54.840 -0.035 0.000 0.749 13 L CB -0.498 41.529 42.059 -0.053 0.000 0.893 13 L HN 0.184 nan 8.230 nan 0.000 0.432 14 N N -0.094 118.614 118.700 0.014 0.000 2.069 14 N HA -0.210 4.527 4.740 -0.005 0.000 0.191 14 N C 1.769 177.294 175.510 0.024 0.000 1.031 14 N CA 1.305 54.415 53.050 0.100 0.000 0.852 14 N CB 0.010 38.564 38.487 0.111 0.000 1.018 14 N HN 0.281 nan 8.380 nan 0.000 0.423 15 E N 0.137 120.332 120.200 -0.008 0.000 2.077 15 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 15 E C 1.780 178.348 176.600 -0.054 0.000 0.989 15 E CA 0.861 57.241 56.400 -0.034 0.000 0.800 15 E CB -0.013 29.672 29.700 -0.026 0.000 0.746 15 E HN 0.320 nan 8.360 nan 0.000 0.452 16 K N 0.670 121.045 120.400 -0.042 0.000 2.057 16 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 16 K C 2.076 178.639 176.600 -0.062 0.000 1.049 16 K CA 0.927 57.188 56.287 -0.045 0.000 0.931 16 K CB 0.037 32.517 32.500 -0.033 0.000 0.714 16 K HN -0.049 nan 8.250 nan 0.000 0.440 17 V N 1.530 121.406 119.914 -0.064 0.000 2.358 17 V HA -0.240 3.877 4.120 -0.005 0.000 0.246 17 V C 2.220 178.190 176.094 -0.207 0.000 1.047 17 V CA 1.489 63.729 62.300 -0.099 0.000 1.035 17 V CB -0.252 31.554 31.823 -0.029 0.000 0.658 17 V HN 0.311 nan 8.190 nan 0.000 0.452 18 L N 0.350 121.420 121.223 -0.254 0.000 1.961 18 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 18 L C 2.828 179.598 176.870 -0.166 0.000 1.072 18 L CA 2.056 56.724 54.840 -0.286 0.000 0.749 18 L CB -1.025 40.887 42.059 -0.244 0.000 0.889 18 L HN 0.536 nan 8.230 nan 0.000 0.432 19 S N 0.070 115.703 115.700 -0.112 0.000 2.380 19 S HA -0.223 4.244 4.470 -0.005 0.000 0.229 19 S C 1.915 176.472 174.600 -0.072 0.000 1.043 19 S CA 1.154 59.307 58.200 -0.078 0.000 1.038 19 S CB -0.505 62.661 63.200 -0.057 0.000 0.872 19 S HN 0.362 nan 8.310 nan 0.000 0.456 20 R N 1.854 122.309 120.500 -0.075 0.000 2.310 20 R HA 0.298 4.635 4.340 -0.005 0.000 0.202 20 R C 1.261 177.518 176.300 -0.072 0.000 0.933 20 R CA 0.564 56.626 56.100 -0.062 0.000 1.054 20 R CB -0.608 29.660 30.300 -0.052 0.000 0.985 20 R HN 0.540 nan 8.270 nan 0.000 0.489 21 G N 0.099 108.839 108.800 -0.101 0.000 2.532 21 G HA2 0.288 4.245 3.960 -0.005 0.000 0.291 21 G HA3 0.288 4.245 3.960 -0.005 0.000 0.291 21 G C -0.302 174.546 174.900 -0.087 0.000 1.349 21 G CA -0.224 44.810 45.100 -0.110 0.000 1.038 21 G HN -0.052 nan 8.290 nan 0.000 0.518 22 T N -0.168 114.338 114.554 -0.079 0.000 2.884 22 T HA 0.223 4.570 4.350 -0.005 0.000 0.277 22 T C 1.390 176.059 174.700 -0.051 0.000 0.976 22 T CA -0.718 61.351 62.100 -0.052 0.000 0.956 22 T CB 1.238 70.085 68.868 -0.035 0.000 1.113 22 T HN 0.178 nan 8.240 nan 0.000 0.554 23 L N 1.305 122.511 121.223 -0.028 0.000 2.109 23 L HA -0.019 4.318 4.340 -0.005 0.000 0.207 23 L C 1.871 178.744 176.870 0.005 0.000 1.086 23 L CA 1.676 56.507 54.840 -0.016 0.000 0.760 23 L CB -1.173 40.882 42.059 -0.006 0.000 0.910 23 L HN 0.512 nan 8.230 nan 0.000 0.437 24 N N -0.447 118.262 118.700 0.015 0.000 2.166 24 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 24 N C 1.640 177.203 175.510 0.088 0.000 1.019 24 N CA 1.841 54.923 53.050 0.054 0.000 0.856 24 N CB -0.332 38.181 38.487 0.044 0.000 0.993 24 N HN 0.359 nan 8.380 nan 0.000 0.426 25 T N 1.093 115.658 114.554 0.018 0.000 2.777 25 T HA -0.040 4.307 4.350 -0.005 0.000 0.266 25 T C 1.854 176.541 174.700 -0.021 0.000 1.040 25 T CA 1.102 63.196 62.100 -0.010 0.000 1.141 25 T CB 0.028 68.798 68.868 -0.164 0.000 0.868 25 T HN 0.090 nan 8.240 nan 0.000 0.444 26 K N 1.388 121.745 120.400 -0.072 0.000 2.001 26 K HA 0.108 4.425 4.320 -0.005 0.000 0.208 26 K C 2.459 179.117 176.600 0.096 0.000 1.048 26 K CA 1.117 57.375 56.287 -0.048 0.000 0.932 26 K CB -0.335 32.135 32.500 -0.051 0.000 0.715 26 K HN 0.236 nan 8.250 nan 0.000 0.437 27 R N -0.638 119.917 120.500 0.092 0.000 2.096 27 R HA -0.151 4.186 4.340 -0.005 0.000 0.240 27 R C 2.323 178.719 176.300 0.160 0.000 1.139 27 R CA 1.840 58.001 56.100 0.102 0.000 0.952 27 R CB -0.588 29.760 30.300 0.079 0.000 0.854 27 R HN 0.192 nan 8.270 nan 0.000 0.436 28 F N 0.366 120.383 119.950 0.112 0.000 2.102 28 F HA -0.208 4.315 4.527 -0.006 0.000 0.298 28 F C 1.844 177.779 175.800 0.225 0.000 1.105 28 F CA 1.342 59.431 58.000 0.148 0.000 1.239 28 F CB -0.145 38.953 39.000 0.163 0.000 0.991 28 F HN -0.123 nan 8.300 nan 0.000 0.474 29 F N 1.147 121.269 119.950 0.286 0.000 2.202 29 F HA -0.199 4.327 4.527 -0.001 0.000 0.301 29 F C 2.156 177.986 175.800 0.049 0.000 1.082 29 F CA 1.713 59.815 58.000 0.169 0.000 1.313 29 F CB -1.285 37.776 39.000 0.102 0.000 1.024 29 F HN 0.088 nan 8.300 nan 0.000 0.495 30 N N -0.409 118.423 118.700 0.220 0.000 2.171 30 N HA -0.156 4.581 4.740 -0.005 0.000 0.184 30 N C 1.775 177.302 175.510 0.028 0.000 1.021 30 N CA 0.548 53.662 53.050 0.107 0.000 0.854 30 N CB -0.230 38.302 38.487 0.076 0.000 0.994 30 N HN 0.063 nan 8.380 nan 0.000 0.426 31 L N 1.850 123.047 121.223 -0.043 0.000 2.079 31 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 31 L C 1.681 178.451 176.870 -0.166 0.000 1.081 31 L CA 1.736 56.489 54.840 -0.145 0.000 0.752 31 L CB -0.700 41.195 42.059 -0.273 0.000 0.896 31 L HN 0.126 nan 8.230 nan 0.000 0.433 32 D N -2.237 118.058 120.400 -0.175 0.000 2.264 32 D HA -0.155 4.482 4.640 -0.005 0.000 0.208 32 D C 2.242 178.611 176.300 0.114 0.000 0.966 32 D CA 1.146 55.099 54.000 -0.078 0.000 0.864 32 D CB 0.233 40.993 40.800 -0.066 0.000 0.933 32 D HN 0.307 nan 8.370 nan 0.000 0.499 33 S N -1.347 114.408 115.700 0.091 0.000 2.412 33 S HA 0.162 4.629 4.470 -0.005 0.000 0.223 33 S C 2.043 176.740 174.600 0.161 0.000 1.048 33 S CA 0.743 59.043 58.200 0.166 0.000 0.954 33 S CB -0.399 62.868 63.200 0.112 0.000 0.840 33 S HN 0.324 nan 8.310 nan 0.000 0.503 34 A N 1.178 124.036 122.820 0.065 0.000 1.903 34 A HA -0.098 4.219 4.320 -0.005 0.000 0.219 34 A C 2.230 179.812 177.584 -0.003 0.000 1.191 34 A CA 1.990 54.043 52.037 0.027 0.000 0.638 34 A CB -1.331 17.661 19.000 -0.012 0.000 0.823 34 A HN 0.435 nan 8.150 nan 0.000 0.451 35 V N -1.574 118.289 119.914 -0.085 0.000 2.688 35 V HA -0.241 3.876 4.120 -0.005 0.000 0.256 35 V C 1.669 177.572 176.094 -0.318 0.000 1.084 35 V CA 1.670 63.827 62.300 -0.239 0.000 1.103 35 V CB -0.830 30.772 31.823 -0.368 0.000 0.688 35 V HN 0.711 nan 8.190 nan 0.000 0.480 36 Y N -0.495 119.830 120.300 0.042 0.000 2.493 36 Y HA 0.322 4.869 4.550 -0.006 0.000 0.275 36 Y C 1.249 177.178 175.900 0.049 0.000 1.183 36 Y CA -0.469 57.668 58.100 0.061 0.000 1.258 36 Y CB -0.081 38.455 38.460 0.127 0.000 1.108 36 Y HN 0.125 nan 8.280 nan 0.000 0.521 37 R N 1.297 121.872 120.500 0.126 0.000 2.390 37 R HA 0.213 4.550 4.340 -0.005 0.000 0.291 37 R C -2.507 173.829 176.300 0.059 0.000 1.070 37 R CA -1.821 54.333 56.100 0.091 0.000 1.014 37 R CB 0.022 30.359 30.300 0.062 0.000 1.007 37 R HN -0.051 nan 8.270 nan 0.000 0.466 38 P HA -0.069 nan 4.420 nan 0.000 0.260 38 P C -0.269 177.045 177.300 0.024 0.000 1.172 38 P CA 0.419 63.542 63.100 0.040 0.000 0.760 38 P CB 0.816 32.538 31.700 0.037 0.000 0.773 39 G N 2.337 111.146 108.800 0.015 0.000 3.253 39 G HA2 0.200 4.157 3.960 -0.005 0.000 0.175 39 G HA3 0.200 4.157 3.960 -0.005 0.000 0.175 39 G C 0.506 175.409 174.900 0.005 0.000 1.098 39 G CA -0.336 44.767 45.100 0.005 0.000 0.790 39 G HN 0.154 nan 8.290 nan 0.000 0.648 40 K N -0.721 119.679 120.400 -0.001 0.000 2.280 40 K HA 0.170 4.487 4.320 -0.005 0.000 0.202 40 K C 0.730 177.331 176.600 0.003 0.000 1.047 40 K CA 0.540 56.827 56.287 0.000 0.000 0.942 40 K CB -0.498 32.000 32.500 -0.004 0.000 0.739 40 K HN 0.246 nan 8.250 nan 0.000 0.457 41 L N 1.967 123.192 121.223 0.004 0.000 2.307 41 L HA 0.224 4.561 4.340 -0.005 0.000 0.284 41 L C -0.090 176.792 176.870 0.019 0.000 1.023 41 L CA -1.154 53.692 54.840 0.009 0.000 0.810 41 L CB 1.419 43.481 42.059 0.005 0.000 1.231 41 L HN 0.168 nan 8.230 nan 0.000 0.423 42 D N 2.018 122.431 120.400 0.023 0.000 2.361 42 D HA -0.058 4.579 4.640 -0.005 0.000 0.239 42 D C 1.018 177.345 176.300 0.045 0.000 1.200 42 D CA -0.416 53.602 54.000 0.030 0.000 0.915 42 D CB 1.987 42.802 40.800 0.025 0.000 1.170 42 D HN 0.277 nan 8.370 nan 0.000 0.444 43 V N 0.704 120.651 119.914 0.054 0.000 2.626 43 V HA -0.213 3.904 4.120 -0.005 0.000 0.252 43 V C 2.432 178.571 176.094 0.074 0.000 1.067 43 V CA 1.963 64.311 62.300 0.080 0.000 1.081 43 V CB -0.704 31.166 31.823 0.078 0.000 0.686 43 V HN 0.668 nan 8.190 nan 0.000 0.468 44 K N -0.622 119.807 120.400 0.048 0.000 2.057 44 K HA -0.166 4.151 4.320 -0.005 0.000 0.207 44 K C 2.040 178.664 176.600 0.040 0.000 1.049 44 K CA 2.064 58.373 56.287 0.036 0.000 0.931 44 K CB -0.311 32.204 32.500 0.024 0.000 0.714 44 K HN 0.564 nan 8.250 nan 0.000 0.440 45 T N 0.986 115.565 114.554 0.041 0.000 2.777 45 T HA -0.085 4.262 4.350 -0.005 0.000 0.266 45 T C 1.690 176.424 174.700 0.056 0.000 1.040 45 T CA 1.409 63.531 62.100 0.036 0.000 1.141 45 T CB -0.083 68.801 68.868 0.027 0.000 0.868 45 T HN 0.193 nan 8.240 nan 0.000 0.444 46 K N 1.080 121.535 120.400 0.092 0.000 2.063 46 K HA -0.051 4.266 4.320 -0.005 0.000 0.208 46 K C 2.432 179.187 176.600 0.260 0.000 1.048 46 K CA 1.038 57.425 56.287 0.168 0.000 0.928 46 K CB -0.089 32.546 32.500 0.225 0.000 0.713 46 K HN 0.193 nan 8.250 nan 0.000 0.442 47 E N 0.223 120.524 120.200 0.168 0.000 2.204 47 E HA -0.107 4.240 4.350 -0.005 0.000 0.194 47 E C 1.964 178.546 176.600 -0.030 0.000 0.989 47 E CA 0.798 57.222 56.400 0.041 0.000 0.824 47 E CB -0.022 29.695 29.700 0.028 0.000 0.756 47 E HN 0.321 nan 8.360 nan 0.000 0.477 48 L N -0.214 121.013 121.223 0.007 0.000 2.179 48 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 48 L C 2.481 179.333 176.870 -0.029 0.000 1.096 48 L CA 0.651 55.483 54.840 -0.014 0.000 0.779 48 L CB -0.248 41.813 42.059 0.003 0.000 0.922 48 L HN 0.109 nan 8.230 nan 0.000 0.443 49 M N -0.832 118.766 119.600 -0.003 0.000 2.254 49 M HA -0.052 4.425 4.480 -0.005 0.000 0.265 49 M C 2.290 178.564 176.300 -0.042 0.000 1.066 49 M CA 1.597 56.893 55.300 -0.008 0.000 1.123 49 M CB -0.698 31.908 32.600 0.011 0.000 1.388 49 M HN 0.289 nan 8.290 nan 0.000 0.425 50 G N 0.652 109.401 108.800 -0.086 0.000 2.422 50 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.218 50 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.218 50 G C 1.426 176.062 174.900 -0.440 0.000 1.146 50 G CA 0.572 45.418 45.100 -0.423 0.000 0.769 50 G HN 0.327 nan 8.290 nan 0.000 0.547 51 L N 0.813 121.870 121.223 -0.277 0.000 2.056 51 L HA 0.034 4.371 4.340 -0.005 0.000 0.207 51 L C 2.856 179.692 176.870 -0.056 0.000 1.078 51 L CA 1.402 56.195 54.840 -0.078 0.000 0.749 51 L CB -0.490 41.550 42.059 -0.032 0.000 0.901 51 L HN 0.072 nan 8.230 nan 0.000 0.433 52 V N 0.019 119.898 119.914 -0.059 0.000 2.427 52 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 52 V C 2.769 178.842 176.094 -0.035 0.000 1.051 52 V CA 1.511 63.786 62.300 -0.042 0.000 1.048 52 V CB -1.227 30.578 31.823 -0.031 0.000 0.666 52 V HN 0.598 nan 8.190 nan 0.000 0.456 53 A N -0.503 122.297 122.820 -0.034 0.000 1.930 53 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 53 A C 2.427 180.006 177.584 -0.009 0.000 1.175 53 A CA 2.033 54.060 52.037 -0.016 0.000 0.627 53 A CB -0.538 18.460 19.000 -0.003 0.000 0.815 53 A HN 0.504 nan 8.150 nan 0.000 0.443 54 S N -0.638 115.062 115.700 0.000 0.000 2.453 54 S HA -0.060 4.407 4.470 -0.005 0.000 0.231 54 S C 1.853 176.429 174.600 -0.040 0.000 1.005 54 S CA 1.438 59.650 58.200 0.020 0.000 0.949 54 S CB -0.217 63.052 63.200 0.115 0.000 0.774 54 S HN 0.691 nan 8.310 nan 0.000 0.510 55 T N 2.091 116.616 114.554 -0.048 0.000 2.814 55 T HA -0.030 4.317 4.350 -0.005 0.000 0.254 55 T C 2.190 176.834 174.700 -0.095 0.000 1.037 55 T CA 1.330 63.383 62.100 -0.079 0.000 1.143 55 T CB -0.453 68.382 68.868 -0.054 0.000 0.866 55 T HN 0.412 nan 8.240 nan 0.000 0.431 56 V N 0.426 120.304 119.914 -0.059 0.000 2.867 56 V HA 0.049 4.166 4.120 -0.005 0.000 0.260 56 V C 1.868 177.925 176.094 -0.062 0.000 1.099 56 V CA 1.520 63.790 62.300 -0.049 0.000 1.122 56 V CB -1.110 30.696 31.823 -0.028 0.000 0.708 56 V HN 0.418 nan 8.190 nan 0.000 0.490 57 L N -0.840 120.339 121.223 -0.074 0.000 2.585 57 L HA 0.370 4.707 4.340 -0.005 0.000 0.226 57 L C 1.328 178.115 176.870 -0.138 0.000 1.113 57 L CA -0.038 54.759 54.840 -0.073 0.000 0.876 57 L CB -0.175 41.861 42.059 -0.037 0.000 1.072 57 L HN 0.272 nan 8.230 nan 0.000 0.468 58 R N -0.339 120.010 120.500 -0.251 0.000 3.336 58 R HA -0.215 4.122 4.340 -0.005 0.000 0.260 58 R C -0.220 175.813 176.300 -0.443 0.000 1.032 58 R CA 0.516 56.269 56.100 -0.578 0.000 0.693 58 R CB -2.351 27.623 30.300 -0.542 0.000 1.134 58 R HN 0.393 nan 8.270 nan 0.000 0.433 59 C N 0.448 119.614 119.300 -0.224 0.000 2.206 59 C HA 0.222 4.679 4.460 -0.005 0.000 0.324 59 C C 1.779 176.748 174.990 -0.036 0.000 1.120 59 C CA -0.950 58.020 59.018 -0.081 0.000 1.546 59 C CB 0.336 28.061 27.740 -0.025 0.000 2.023 59 C HN 0.489 nan 8.230 nan 0.000 0.448 60 D N 2.514 122.934 120.400 0.035 0.000 2.133 60 D HA -0.161 4.476 4.640 -0.005 0.000 0.192 60 D C 1.353 177.628 176.300 -0.041 0.000 1.001 60 D CA 2.114 56.143 54.000 0.049 0.000 0.844 60 D CB 0.113 40.959 40.800 0.076 0.000 0.944 60 D HN 0.752 nan 8.370 nan 0.000 0.447 61 D N -0.540 119.877 120.400 0.029 0.000 2.097 61 D HA -0.116 4.521 4.640 -0.005 0.000 0.195 61 D C 2.234 178.610 176.300 0.127 0.000 0.989 61 D CA 0.794 54.874 54.000 0.135 0.000 0.827 61 D CB -0.156 40.756 40.800 0.188 0.000 0.966 61 D HN 0.254 nan 8.370 nan 0.000 0.456 62 C N 0.066 119.411 119.300 0.075 0.000 2.435 62 C HA -0.004 4.453 4.460 -0.005 0.000 0.279 62 C C 2.654 177.742 174.990 0.163 0.000 1.321 62 C CA -0.103 58.978 59.018 0.106 0.000 1.752 62 C CB -0.995 26.815 27.740 0.117 0.000 1.959 62 C HN 0.346 nan 8.230 nan 0.000 0.500 63 I N 0.858 121.468 120.570 0.067 0.000 2.193 63 I HA -0.158 4.009 4.170 -0.005 0.000 0.240 63 I C 2.829 178.926 176.117 -0.033 0.000 1.084 63 I CA 1.413 62.733 61.300 0.034 0.000 1.365 63 I CB -0.472 37.516 38.000 -0.021 0.000 1.064 63 I HN 0.304 nan 8.210 nan 0.000 0.410 64 R N -0.034 120.316 120.500 -0.250 0.000 2.080 64 R HA -0.256 4.081 4.340 -0.005 0.000 0.236 64 R C 2.414 178.655 176.300 -0.098 0.000 1.137 64 R CA 2.122 57.880 56.100 -0.570 0.000 0.943 64 R CB -1.022 28.345 30.300 -1.556 0.000 0.846 64 R HN 0.317 nan 8.270 nan 0.000 0.431 65 Y N 1.529 121.785 120.300 -0.073 0.000 2.040 65 Y HA -0.325 4.223 4.550 -0.004 0.000 0.275 65 Y C 2.427 178.283 175.900 -0.072 0.000 1.171 65 Y CA 1.875 59.987 58.100 0.020 0.000 1.123 65 Y CB -0.493 37.907 38.460 -0.100 0.000 0.963 65 Y HN 0.149 nan 8.280 nan 0.000 0.493 66 H N -0.108 118.947 119.070 -0.025 0.000 2.491 66 H HA -0.093 4.460 4.556 -0.005 0.000 0.290 66 H C 2.378 177.622 175.328 -0.140 0.000 1.050 66 H CA 1.522 57.469 56.048 -0.168 0.000 1.309 66 H CB -0.224 29.514 29.762 -0.041 0.000 1.392 66 H HN 0.424 nan 8.280 nan 0.000 0.554 67 L N 0.269 121.525 121.223 0.055 0.000 2.023 67 L HA -0.148 4.189 4.340 -0.005 0.000 0.205 67 L C 2.780 179.667 176.870 0.029 0.000 1.073 67 L CA 1.071 55.957 54.840 0.078 0.000 0.745 67 L CB -0.345 41.835 42.059 0.201 0.000 0.900 67 L HN 0.142 nan 8.230 nan 0.000 0.435 68 V N -2.266 117.679 119.914 0.051 0.000 2.287 68 V HA -0.271 3.846 4.120 -0.005 0.000 0.248 68 V C 2.630 178.667 176.094 -0.094 0.000 1.053 68 V CA 1.426 63.728 62.300 0.003 0.000 1.027 68 V CB -0.856 31.035 31.823 0.114 0.000 0.646 68 V HN 0.380 nan 8.190 nan 0.000 0.447 69 R N -0.161 120.204 120.500 -0.226 0.000 2.096 69 R HA -0.163 4.174 4.340 -0.005 0.000 0.240 69 R C 2.444 178.692 176.300 -0.087 0.000 1.139 69 R CA 1.996 57.972 56.100 -0.208 0.000 0.952 69 R CB -1.516 28.585 30.300 -0.330 0.000 0.854 69 R HN 0.627 nan 8.270 nan 0.000 0.436 70 C N 0.159 119.425 119.300 -0.057 0.000 2.413 70 C HA -0.090 4.367 4.460 -0.005 0.000 0.276 70 C C 2.939 177.916 174.990 -0.022 0.000 1.236 70 C CA 0.595 59.600 59.018 -0.021 0.000 1.735 70 C CB -0.856 26.880 27.740 -0.007 0.000 2.031 70 C HN 0.262 nan 8.230 nan 0.000 0.474 71 V N 1.550 121.444 119.914 -0.032 0.000 2.220 71 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 71 V C 2.602 178.675 176.094 -0.035 0.000 1.049 71 V CA 2.441 64.718 62.300 -0.038 0.000 1.003 71 V CB -1.057 30.728 31.823 -0.063 0.000 0.634 71 V HN 0.745 nan 8.190 nan 0.000 0.444 72 Q N -0.213 119.564 119.800 -0.039 0.000 2.576 72 Q HA -0.195 4.142 4.340 -0.005 0.000 0.218 72 Q C 1.111 177.101 176.000 -0.016 0.000 0.983 72 Q CA 1.375 57.162 55.803 -0.027 0.000 0.920 72 Q CB -0.161 28.563 28.738 -0.023 0.000 0.973 72 Q HN 0.539 nan 8.270 nan 0.000 0.528 73 E N 0.074 120.265 120.200 -0.015 0.000 2.538 73 E HA 0.141 4.488 4.350 -0.005 0.000 0.207 73 E C 0.487 177.087 176.600 -0.000 0.000 1.002 73 E CA 0.342 56.741 56.400 -0.003 0.000 0.952 73 E CB 0.988 30.689 29.700 0.002 0.000 1.031 73 E HN 0.551 nan 8.360 nan 0.000 0.476 74 G N 1.660 110.457 108.800 -0.006 0.000 2.225 74 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.264 74 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.264 74 G C 0.295 175.196 174.900 0.002 0.000 1.060 74 G CA 0.300 45.398 45.100 -0.003 0.000 0.833 74 G HN 0.398 nan 8.290 nan 0.000 0.498 75 A N 0.374 123.195 122.820 0.002 0.000 2.274 75 A HA 0.833 5.150 4.320 -0.005 0.000 0.309 75 A C 0.964 178.557 177.584 0.015 0.000 1.226 75 A CA 0.667 52.710 52.037 0.010 0.000 0.853 75 A CB 0.563 19.569 19.000 0.011 0.000 1.146 75 A HN 1.930 nan 8.150 nan 0.000 0.518 76 S N 1.789 117.502 115.700 0.022 0.000 2.598 76 S HA 0.085 4.552 4.470 -0.005 0.000 0.256 76 S C 0.146 174.780 174.600 0.056 0.000 1.350 76 S CA 0.128 58.344 58.200 0.028 0.000 0.984 76 S CB 0.366 63.581 63.200 0.026 0.000 0.930 76 S HN 0.601 nan 8.310 nan 0.000 0.577 77 D N -0.180 120.263 120.400 0.071 0.000 2.355 77 D HA 0.077 4.713 4.640 -0.005 0.000 0.218 77 D C 1.525 177.948 176.300 0.206 0.000 1.004 77 D CA 0.503 54.593 54.000 0.150 0.000 0.880 77 D CB -0.084 40.788 40.800 0.121 0.000 0.911 77 D HN 0.762 nan 8.370 nan 0.000 0.528 78 E N 0.576 120.843 120.200 0.111 0.000 2.060 78 E HA -0.082 4.265 4.350 -0.005 0.000 0.189 78 E C 1.469 178.141 176.600 0.120 0.000 0.974 78 E CA 0.404 56.865 56.400 0.101 0.000 0.808 78 E CB 0.332 30.058 29.700 0.043 0.000 0.768 78 E HN 0.183 nan 8.360 nan 0.000 0.453 79 E N 0.587 120.836 120.200 0.082 0.000 2.077 79 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 79 E C 2.142 178.781 176.600 0.065 0.000 0.989 79 E CA 1.207 57.644 56.400 0.061 0.000 0.800 79 E CB -0.045 29.678 29.700 0.039 0.000 0.746 79 E HN 0.323 nan 8.360 nan 0.000 0.452 80 I N 0.094 120.708 120.570 0.073 0.000 2.226 80 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 80 I C 2.020 178.127 176.117 -0.017 0.000 1.100 80 I CA 1.128 62.443 61.300 0.025 0.000 1.374 80 I CB -0.230 37.785 38.000 0.026 0.000 1.057 80 I HN 0.062 nan 8.210 nan 0.000 0.413 81 F N 1.209 121.165 119.950 0.009 0.000 2.163 81 F HA -0.149 4.375 4.527 -0.005 0.000 0.297 81 F C 2.556 178.362 175.800 0.009 0.000 1.094 81 F CA 1.419 59.425 58.000 0.010 0.000 1.290 81 F CB -0.319 38.686 39.000 0.008 0.000 1.017 81 F HN 0.018 nan 8.300 nan 0.000 0.483 82 E N -0.237 120.070 120.200 0.177 0.000 2.118 82 E HA -0.248 4.099 4.350 -0.005 0.000 0.195 82 E C 2.285 178.915 176.600 0.049 0.000 0.992 82 E CA 1.078 57.538 56.400 0.100 0.000 0.804 82 E CB -0.281 29.462 29.700 0.073 0.000 0.741 82 E HN 0.401 nan 8.360 nan 0.000 0.458 83 A N 0.649 123.483 122.820 0.023 0.000 1.970 83 A HA -0.045 4.272 4.320 -0.005 0.000 0.216 83 A C 2.094 179.660 177.584 -0.030 0.000 1.170 83 A CA 0.515 52.549 52.037 -0.005 0.000 0.645 83 A CB -0.279 18.713 19.000 -0.013 0.000 0.816 83 A HN 0.120 nan 8.150 nan 0.000 0.447 84 L N -0.512 120.669 121.223 -0.069 0.000 2.093 84 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 84 L C 1.888 178.731 176.870 -0.044 0.000 1.085 84 L CA 1.215 55.989 54.840 -0.111 0.000 0.755 84 L CB -0.538 41.346 42.059 -0.290 0.000 0.904 84 L HN 0.295 nan 8.230 nan 0.000 0.435 85 D N 0.306 120.711 120.400 0.007 0.000 2.149 85 D HA -0.177 4.460 4.640 -0.005 0.000 0.198 85 D C 2.223 178.535 176.300 0.019 0.000 0.990 85 D CA 1.243 55.266 54.000 0.039 0.000 0.839 85 D CB -0.013 40.828 40.800 0.068 0.000 0.948 85 D HN 0.319 nan 8.370 nan 0.000 0.460 86 I N 0.911 121.487 120.570 0.010 0.000 2.202 86 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 86 I C 2.436 178.552 176.117 -0.003 0.000 1.091 86 I CA 0.998 62.301 61.300 0.005 0.000 1.368 86 I CB -0.156 37.844 38.000 0.001 0.000 1.058 86 I HN -0.073 nan 8.210 nan 0.000 0.410 87 A N 0.517 123.329 122.820 -0.013 0.000 1.972 87 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 87 A C 2.359 179.937 177.584 -0.009 0.000 1.169 87 A CA 1.250 53.277 52.037 -0.018 0.000 0.635 87 A CB -0.708 18.272 19.000 -0.033 0.000 0.810 87 A HN 0.401 nan 8.150 nan 0.000 0.446 88 L N -0.490 120.732 121.223 -0.002 0.000 1.994 88 L HA -0.155 4.181 4.340 -0.005 0.000 0.208 88 L C 2.564 179.442 176.870 0.013 0.000 1.071 88 L CA 1.631 56.477 54.840 0.010 0.000 0.745 88 L CB -0.347 41.725 42.059 0.021 0.000 0.892 88 L HN 0.284 nan 8.230 nan 0.000 0.431 89 V N -0.780 119.142 119.914 0.014 0.000 2.295 89 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 89 V C 2.396 178.495 176.094 0.008 0.000 1.049 89 V CA 1.512 63.820 62.300 0.013 0.000 1.024 89 V CB -0.153 31.678 31.823 0.014 0.000 0.648 89 V HN 0.240 nan 8.190 nan 0.000 0.447 90 V N 0.855 120.771 119.914 0.005 0.000 2.307 90 V HA -0.137 3.980 4.120 -0.005 0.000 0.245 90 V C 2.604 178.698 176.094 0.001 0.000 1.045 90 V CA 2.184 64.485 62.300 0.002 0.000 1.024 90 V CB -1.354 30.468 31.823 -0.002 0.000 0.651 90 V HN 0.606 nan 8.190 nan 0.000 0.449 91 G N -0.996 107.803 108.800 -0.001 0.000 2.534 91 G HA2 0.342 4.299 3.960 -0.005 0.000 0.217 91 G HA3 0.342 4.299 3.960 -0.005 0.000 0.217 91 G C 0.846 175.750 174.900 0.006 0.000 1.128 91 G CA 0.870 45.969 45.100 -0.003 0.000 0.784 91 G HN 1.112 nan 8.290 nan 0.000 0.542 92 G N -0.853 107.954 108.800 0.011 0.000 2.756 92 G HA2 0.037 3.994 3.960 -0.005 0.000 0.678 92 G HA3 0.037 3.994 3.960 -0.005 0.000 0.678 92 G C 0.994 175.908 174.900 0.023 0.000 1.349 92 G CA 0.438 45.547 45.100 0.016 0.000 0.847 92 G HN 1.213 nan 8.290 nan 0.000 0.548 93 S N -0.818 114.897 115.700 0.024 0.000 2.507 93 S HA -0.031 4.436 4.470 -0.005 0.000 0.235 93 S C 2.434 177.057 174.600 0.037 0.000 0.988 93 S CA 1.664 59.881 58.200 0.029 0.000 0.944 93 S CB -0.587 62.627 63.200 0.024 0.000 0.762 93 S HN 1.490 nan 8.310 nan 0.000 0.526 94 I N 0.697 121.292 120.570 0.041 0.000 2.756 94 I HA 0.001 4.168 4.170 -0.005 0.000 0.262 94 I C 2.277 178.456 176.117 0.104 0.000 1.225 94 I CA 0.867 62.202 61.300 0.058 0.000 1.472 94 I CB -0.785 37.247 38.000 0.053 0.000 1.094 94 I HN 0.346 nan 8.210 nan 0.000 0.454 95 V N -0.329 119.641 119.914 0.094 0.000 3.129 95 V HA 0.008 4.125 4.120 -0.005 0.000 0.259 95 V C 2.200 178.377 176.094 0.140 0.000 1.116 95 V CA 0.701 63.090 62.300 0.147 0.000 1.127 95 V CB -0.427 31.430 31.823 0.056 0.000 0.742 95 V HN 0.393 nan 8.190 nan 0.000 0.474 96 I N 0.761 121.377 120.570 0.076 0.000 2.145 96 I HA -0.190 3.977 4.170 -0.005 0.000 0.244 96 I C 0.166 176.298 176.117 0.025 0.000 1.075 96 I CA 2.256 63.585 61.300 0.048 0.000 1.332 96 I CB -1.650 36.370 38.000 0.034 0.000 1.033 96 I HN 0.371 nan 8.210 nan 0.000 0.410 97 P HA -0.181 nan 4.420 nan 0.000 0.214 97 P C 1.343 178.552 177.300 -0.152 0.000 1.163 97 P CA 1.781 64.812 63.100 -0.115 0.000 0.889 97 P CB -0.138 31.434 31.700 -0.213 0.000 0.790 98 H N -1.793 117.268 119.070 -0.015 0.000 2.387 98 H HA -0.084 4.469 4.556 -0.005 0.000 0.299 98 H C 1.795 177.102 175.328 -0.035 0.000 1.090 98 H CA 0.809 56.840 56.048 -0.028 0.000 1.332 98 H CB -0.958 28.786 29.762 -0.031 0.000 1.386 98 H HN -0.003 nan 8.280 nan 0.000 0.516 99 L N 0.797 122.067 121.223 0.079 0.000 2.131 99 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 99 L C 2.071 178.951 176.870 0.017 0.000 1.092 99 L CA 1.474 56.323 54.840 0.014 0.000 0.759 99 L CB -0.243 41.826 42.059 0.016 0.000 0.903 99 L HN 0.109 nan 8.230 nan 0.000 0.435 100 R N -0.918 119.596 120.500 0.024 0.000 2.064 100 R HA -0.099 4.238 4.340 -0.005 0.000 0.228 100 R C 2.282 178.601 176.300 0.032 0.000 1.144 100 R CA 1.706 57.825 56.100 0.032 0.000 0.932 100 R CB -0.441 29.865 30.300 0.009 0.000 0.833 100 R HN 0.321 nan 8.270 nan 0.000 0.429 101 R N 0.557 121.059 120.500 0.002 0.000 2.117 101 R HA -0.149 4.188 4.340 -0.005 0.000 0.243 101 R C 2.301 178.626 176.300 0.041 0.000 1.143 101 R CA 1.524 57.626 56.100 0.003 0.000 0.968 101 R CB -0.527 29.745 30.300 -0.047 0.000 0.863 101 R HN 0.254 nan 8.270 nan 0.000 0.444 102 A N 0.773 123.611 122.820 0.030 0.000 1.972 102 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 102 A C 2.376 180.015 177.584 0.092 0.000 1.169 102 A CA 1.172 53.239 52.037 0.049 0.000 0.635 102 A CB -0.351 18.639 19.000 -0.016 0.000 0.810 102 A HN 0.119 nan 8.150 nan 0.000 0.446 103 V N -0.231 119.731 119.914 0.079 0.000 2.229 103 V HA -0.145 3.972 4.120 -0.005 0.000 0.243 103 V C 2.868 179.040 176.094 0.130 0.000 1.042 103 V CA 2.045 64.428 62.300 0.139 0.000 1.000 103 V CB -1.420 30.522 31.823 0.199 0.000 0.637 103 V HN 0.575 nan 8.190 nan 0.000 0.446 104 G N -1.223 107.645 108.800 0.114 0.000 2.475 104 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.220 104 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.220 104 G C 1.536 176.510 174.900 0.122 0.000 1.125 104 G CA 1.193 46.352 45.100 0.099 0.000 0.755 104 G HN 0.483 nan 8.290 nan 0.000 0.565 105 F N 0.333 120.277 119.950 -0.011 0.000 2.234 105 F HA 0.202 4.726 4.527 -0.005 0.000 0.296 105 F C 2.254 178.041 175.800 -0.022 0.000 1.089 105 F CA 0.452 58.437 58.000 -0.025 0.000 1.343 105 F CB -0.266 38.697 39.000 -0.061 0.000 1.040 105 F HN 0.087 nan 8.300 nan 0.000 0.498 106 L N 1.413 122.646 121.223 0.018 0.000 1.990 106 L HA -0.247 4.090 4.340 -0.005 0.000 0.213 106 L C 2.569 179.361 176.870 -0.129 0.000 1.072 106 L CA 2.612 57.415 54.840 -0.061 0.000 0.755 106 L CB -1.293 40.800 42.059 0.056 0.000 0.889 106 L HN 0.466 nan 8.230 nan 0.000 0.432 107 E N -0.781 119.383 120.200 -0.060 0.000 2.038 107 E HA -0.347 4.000 4.350 -0.005 0.000 0.195 107 E C 2.019 178.534 176.600 -0.143 0.000 1.000 107 E CA 1.583 57.940 56.400 -0.071 0.000 0.803 107 E CB -0.934 28.751 29.700 -0.025 0.000 0.750 107 E HN 0.722 nan 8.360 nan 0.000 0.448 108 E N 0.832 120.926 120.200 -0.176 0.000 2.233 108 E HA -0.214 4.133 4.350 -0.005 0.000 0.199 108 E C 2.106 178.494 176.600 -0.353 0.000 1.004 108 E CA 1.168 57.433 56.400 -0.226 0.000 0.819 108 E CB -0.070 29.504 29.700 -0.211 0.000 0.738 108 E HN 0.441 nan 8.360 nan 0.000 0.478 109 L N -0.230 120.735 121.223 -0.429 0.000 2.127 109 L HA -0.018 4.319 4.340 -0.005 0.000 0.203 109 L C 2.557 179.266 176.870 -0.268 0.000 1.080 109 L CA 0.295 54.872 54.840 -0.439 0.000 0.768 109 L CB -0.232 41.557 42.059 -0.451 0.000 0.924 109 L HN -0.029 nan 8.230 nan 0.000 0.444 110 R N 0.148 120.534 120.500 -0.190 0.000 2.193 110 R HA -0.145 4.192 4.340 -0.005 0.000 0.229 110 R C 1.918 178.148 176.300 -0.117 0.000 1.110 110 R CA 0.814 56.840 56.100 -0.124 0.000 0.988 110 R CB -0.359 29.891 30.300 -0.083 0.000 0.871 110 R HN 0.320 nan 8.270 nan 0.000 0.458 111 E N 0.771 120.888 120.200 -0.137 0.000 2.008 111 E HA -0.047 4.300 4.350 -0.005 0.000 0.191 111 E C 1.945 178.472 176.600 -0.122 0.000 0.986 111 E CA 1.302 57.634 56.400 -0.114 0.000 0.807 111 E CB -0.168 29.464 29.700 -0.113 0.000 0.766 111 E HN 0.139 nan 8.360 nan 0.000 0.450 112 M N 0.643 120.139 119.600 -0.173 0.000 2.143 112 M HA -0.246 4.231 4.480 -0.005 0.000 0.258 112 M C 2.226 178.448 176.300 -0.129 0.000 1.071 112 M CA 2.307 57.503 55.300 -0.174 0.000 1.088 112 M CB -0.697 31.728 32.600 -0.291 0.000 1.360 112 M HN 0.261 nan 8.290 nan 0.000 0.404 113 E N 0.753 120.876 120.200 -0.129 0.000 2.112 113 E HA -0.193 4.154 4.350 -0.005 0.000 0.190 113 E C 1.958 178.518 176.600 -0.066 0.000 0.979 113 E CA 0.995 57.340 56.400 -0.091 0.000 0.814 113 E CB -0.452 29.196 29.700 -0.088 0.000 0.762 113 E HN 0.473 nan 8.360 nan 0.000 0.460 114 K N 0.907 121.266 120.400 -0.068 0.000 2.173 114 K HA -0.167 4.150 4.320 -0.005 0.000 0.207 114 K C 0.255 176.830 176.600 -0.043 0.000 1.046 114 K CA 1.718 57.974 56.287 -0.051 0.000 0.929 114 K CB -0.085 32.384 32.500 -0.051 0.000 0.720 114 K HN 0.108 nan 8.250 nan 0.000 0.453 115 N N -0.524 118.147 118.700 -0.049 0.000 2.458 115 N HA 0.167 4.904 4.740 -0.005 0.000 0.274 115 N C -0.096 175.392 175.510 -0.038 0.000 1.242 115 N CA 0.514 53.541 53.050 -0.039 0.000 0.904 115 N CB 1.238 39.701 38.487 -0.039 0.000 1.206 115 N HN 0.310 nan 8.380 nan 0.000 0.510 116 G N 0.592 109.368 108.800 -0.039 0.000 2.291 116 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.287 116 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.287 116 G C 0.170 175.050 174.900 -0.033 0.000 0.998 116 G CA 0.634 45.714 45.100 -0.033 0.000 0.728 116 G HN 0.569 nan 8.290 nan 0.000 0.519 117 E N 0.945 121.116 120.200 -0.047 0.000 2.417 117 E HA 0.268 4.615 4.350 -0.005 0.000 0.261 117 E C 0.834 177.407 176.600 -0.045 0.000 1.000 117 E CA 0.036 56.410 56.400 -0.045 0.000 0.919 117 E CB 0.227 29.885 29.700 -0.070 0.000 0.955 117 E HN 0.233 nan 8.360 nan 0.000 0.455 118 T N 4.556 119.108 114.554 -0.004 0.000 2.934 118 T HA 0.080 4.427 4.350 -0.005 0.000 0.321 118 T C 0.436 175.160 174.700 0.041 0.000 1.080 118 T CA 0.453 62.568 62.100 0.025 0.000 1.132 118 T CB 0.213 69.114 68.868 0.055 0.000 1.039 118 T HN 0.361 nan 8.240 nan 0.000 0.543 119 I N 0.000 120.606 120.570 0.060 0.000 2.984 119 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 119 I CA 0.000 61.369 61.300 0.116 0.000 1.566 119 I CB 0.000 38.008 38.000 0.013 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494