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 2r4w_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALFTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.014 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 V N 0.679 120.603 119.914 0.016 0.000 2.358 3 V HA -0.091 4.031 4.120 0.004 0.000 0.246 3 V C 2.073 178.175 176.094 0.013 0.000 1.047 3 V CA 2.302 64.596 62.300 -0.010 0.000 1.035 3 V CB -1.309 30.504 31.823 -0.016 0.000 0.658 3 V HN 0.817 nan 8.190 nan 0.000 0.452 4 Y N 1.554 121.815 120.300 -0.066 0.000 2.128 4 Y HA -0.270 4.282 4.550 0.004 0.000 0.284 4 Y C 2.470 178.333 175.900 -0.061 0.000 1.154 4 Y CA 2.026 60.089 58.100 -0.062 0.000 1.149 4 Y CB -0.419 38.013 38.460 -0.047 0.000 0.976 4 Y HN 0.324 nan 8.280 nan 0.000 0.505 5 D N -0.344 120.067 120.400 0.018 0.000 2.144 5 D HA -0.171 4.471 4.640 0.004 0.000 0.199 5 D C 2.215 178.447 176.300 -0.113 0.000 0.984 5 D CA 1.372 55.336 54.000 -0.060 0.000 0.834 5 D CB -0.384 40.416 40.800 -0.000 0.000 0.955 5 D HN 0.482 nan 8.370 nan 0.000 0.465 6 A N 1.019 123.781 122.820 -0.097 0.000 1.930 6 A HA 0.037 4.359 4.320 0.004 0.000 0.217 6 A C 2.292 179.781 177.584 -0.158 0.000 1.175 6 A CA 1.830 53.800 52.037 -0.111 0.000 0.627 6 A CB -0.375 18.567 19.000 -0.097 0.000 0.815 6 A HN 0.237 nan 8.150 nan 0.000 0.443 7 A N -0.151 122.550 122.820 -0.198 0.000 1.874 7 A HA 0.306 4.628 4.320 0.004 0.000 0.214 7 A C 2.439 179.862 177.584 -0.268 0.000 1.189 7 A CA 1.581 53.476 52.037 -0.237 0.000 0.615 7 A CB -1.039 17.815 19.000 -0.243 0.000 0.830 7 A HN 1.065 nan 8.150 nan 0.000 0.443 8 A N 0.161 122.761 122.820 -0.366 0.000 2.131 8 A HA -0.164 4.159 4.320 0.004 0.000 0.220 8 A C 2.025 179.480 177.584 -0.214 0.000 1.158 8 A CA 1.944 53.768 52.037 -0.355 0.000 0.665 8 A CB -0.513 18.198 19.000 -0.481 0.000 0.795 8 A HN 0.766 nan 8.150 nan 0.000 0.460 9 Q N -0.277 119.416 119.800 -0.178 0.000 2.269 9 Q HA 0.188 4.530 4.340 0.004 0.000 0.201 9 Q C 0.455 176.382 176.000 -0.122 0.000 0.946 9 Q CA 0.403 56.129 55.803 -0.128 0.000 0.877 9 Q CB -0.806 27.869 28.738 -0.105 0.000 0.963 9 Q HN 0.493 nan 8.270 nan 0.000 0.472 10 L N 3.760 124.897 121.223 -0.142 0.000 2.700 10 L HA 0.032 4.374 4.340 0.004 0.000 0.272 10 L C 0.444 177.242 176.870 -0.120 0.000 1.176 10 L CA 0.156 54.913 54.840 -0.139 0.000 0.961 10 L CB -0.473 41.486 42.059 -0.167 0.000 1.249 10 L HN 0.356 nan 8.230 nan 0.000 0.487 11 T N -0.009 114.484 114.554 -0.102 0.000 2.788 11 T HA 0.377 4.729 4.350 0.004 0.000 0.280 11 T C 1.311 175.963 174.700 -0.080 0.000 0.984 11 T CA -0.241 61.808 62.100 -0.084 0.000 0.972 11 T CB 1.515 70.341 68.868 -0.070 0.000 1.039 11 T HN 0.552 nan 8.240 nan 0.000 0.530 12 A N 0.630 123.412 122.820 -0.063 0.000 1.933 12 A HA -0.082 4.240 4.320 0.004 0.000 0.218 12 A C 2.034 179.588 177.584 -0.051 0.000 1.175 12 A CA 1.654 53.659 52.037 -0.053 0.000 0.628 12 A CB -0.970 18.007 19.000 -0.039 0.000 0.814 12 A HN 0.911 nan 8.150 nan 0.000 0.444 13 D N -0.279 120.089 120.400 -0.053 0.000 2.144 13 D HA -0.078 4.564 4.640 0.004 0.000 0.200 13 D C 2.076 178.332 176.300 -0.072 0.000 0.978 13 D CA 1.358 55.326 54.000 -0.053 0.000 0.833 13 D CB -0.357 40.410 40.800 -0.055 0.000 0.961 13 D HN 0.259 nan 8.370 nan 0.000 0.470 14 V N 1.380 121.240 119.914 -0.090 0.000 2.307 14 V HA -0.213 3.909 4.120 0.004 0.000 0.245 14 V C 2.353 178.367 176.094 -0.133 0.000 1.045 14 V CA 1.494 63.723 62.300 -0.118 0.000 1.024 14 V CB -0.346 31.401 31.823 -0.128 0.000 0.651 14 V HN 0.133 nan 8.190 nan 0.000 0.449 15 K N 0.249 120.576 120.400 -0.121 0.000 2.097 15 K HA -0.247 4.075 4.320 0.004 0.000 0.206 15 K C 2.214 178.768 176.600 -0.076 0.000 1.049 15 K CA 1.595 57.808 56.287 -0.124 0.000 0.933 15 K CB -0.217 32.221 32.500 -0.102 0.000 0.717 15 K HN 0.244 nan 8.250 nan 0.000 0.442 16 K N 1.757 122.133 120.400 -0.040 0.000 2.026 16 K HA -0.161 4.161 4.320 0.004 0.000 0.208 16 K C 1.439 178.074 176.600 0.058 0.000 1.048 16 K CA 1.892 58.185 56.287 0.010 0.000 0.929 16 K CB -0.254 32.254 32.500 0.014 0.000 0.713 16 K HN 0.019 nan 8.250 nan 0.000 0.439 17 D N 0.258 120.682 120.400 0.039 0.000 2.144 17 D HA -0.118 4.525 4.640 0.004 0.000 0.200 17 D C 1.980 178.386 176.300 0.176 0.000 0.978 17 D CA 1.049 55.143 54.000 0.157 0.000 0.833 17 D CB -0.067 40.692 40.800 -0.068 0.000 0.961 17 D HN 0.215 nan 8.370 nan 0.000 0.470 18 L N 0.482 121.673 121.223 -0.053 0.000 2.017 18 L HA -0.134 4.208 4.340 0.004 0.000 0.208 18 L C 2.656 179.526 176.870 -0.001 0.000 1.073 18 L CA 1.172 55.875 54.840 -0.228 0.000 0.745 18 L CB -0.222 41.542 42.059 -0.491 0.000 0.894 18 L HN -0.058 nan 8.230 nan 0.000 0.432 19 R N -0.224 120.288 120.500 0.020 0.000 2.075 19 R HA -0.141 4.201 4.340 0.004 0.000 0.232 19 R C 1.898 178.290 176.300 0.153 0.000 1.126 19 R CA 1.433 57.597 56.100 0.107 0.000 0.963 19 R CB -0.424 29.913 30.300 0.061 0.000 0.858 19 R HN 0.359 nan 8.270 nan 0.000 0.435 20 D N 0.333 120.814 120.400 0.135 0.000 2.117 20 D HA -0.125 4.517 4.640 0.004 0.000 0.197 20 D C 2.079 178.380 176.300 0.002 0.000 0.987 20 D CA 1.889 55.968 54.000 0.132 0.000 0.829 20 D CB -0.210 40.726 40.800 0.226 0.000 0.961 20 D HN 0.211 nan 8.370 nan 0.000 0.460 21 S N -0.548 115.059 115.700 -0.155 0.000 2.387 21 S HA -0.137 4.335 4.470 0.004 0.000 0.226 21 S C 2.041 176.531 174.600 -0.184 0.000 1.026 21 S CA 0.290 58.052 58.200 -0.729 0.000 0.972 21 S CB -0.920 61.899 63.200 -0.634 0.000 0.814 21 S HN 0.512 nan 8.310 nan 0.000 0.477 22 W N 2.667 123.963 121.300 -0.008 0.000 2.402 22 W HA -0.009 4.652 4.660 0.002 0.000 0.286 22 W C 1.699 178.212 176.519 -0.009 0.000 1.221 22 W CA 0.998 58.385 57.345 0.070 0.000 1.257 22 W CB -0.108 29.452 29.460 0.166 0.000 1.120 22 W HN 0.338 nan 8.180 nan 0.000 0.551 23 K N -0.043 120.359 120.400 0.002 0.000 2.113 23 K HA -0.213 4.109 4.320 0.004 0.000 0.208 23 K C 1.707 178.204 176.600 -0.172 0.000 1.047 23 K CA 1.858 58.095 56.287 -0.083 0.000 0.928 23 K CB -0.328 32.182 32.500 0.018 0.000 0.716 23 K HN 0.097 nan 8.250 nan 0.000 0.446 24 V N 1.604 121.439 119.914 -0.132 0.000 2.326 24 V HA -0.147 3.975 4.120 0.004 0.000 0.238 24 V C 2.145 178.103 176.094 -0.227 0.000 1.038 24 V CA 1.395 63.638 62.300 -0.095 0.000 1.032 24 V CB -0.405 31.501 31.823 0.139 0.000 0.675 24 V HN 0.324 nan 8.190 nan 0.000 0.467 25 I N 0.032 120.439 120.570 -0.271 0.000 2.567 25 I HA -0.008 4.164 4.170 0.004 0.000 0.257 25 I C 2.049 177.770 176.117 -0.660 0.000 1.184 25 I CA 1.871 62.964 61.300 -0.345 0.000 1.451 25 I CB -0.896 36.940 38.000 -0.273 0.000 1.089 25 I HN 0.281 nan 8.210 nan 0.000 0.441 26 G N 1.127 109.239 108.800 -1.146 0.000 2.813 26 G HA2 -0.101 3.861 3.960 0.004 0.000 0.209 26 G HA3 -0.101 3.861 3.960 0.004 0.000 0.209 26 G C 1.670 176.055 174.900 -0.859 0.000 1.150 26 G CA 0.612 44.646 45.100 -1.776 0.000 0.785 26 G HN 0.579 nan 8.290 nan 0.000 0.535 27 S N -0.597 114.777 115.700 -0.543 0.000 2.489 27 S HA -0.009 4.463 4.470 0.004 0.000 0.228 27 S C 0.731 175.187 174.600 -0.239 0.000 0.995 27 S CA 0.838 58.849 58.200 -0.314 0.000 0.934 27 S CB 0.241 63.314 63.200 -0.211 0.000 0.771 27 S HN 0.156 nan 8.310 nan 0.000 0.522 28 D N 0.675 120.919 120.400 -0.260 0.000 2.443 28 D HA 0.353 4.995 4.640 0.004 0.000 0.281 28 D C 0.588 176.768 176.300 -0.199 0.000 1.210 28 D CA -0.431 53.461 54.000 -0.180 0.000 0.875 28 D CB 0.632 41.351 40.800 -0.135 0.000 1.125 28 D HN 0.116 nan 8.370 nan 0.000 0.503 29 K N 0.967 121.239 120.400 -0.214 0.000 2.097 29 K HA -0.160 4.163 4.320 0.004 0.000 0.206 29 K C 1.745 178.277 176.600 -0.114 0.000 1.049 29 K CA 0.884 57.048 56.287 -0.205 0.000 0.933 29 K CB 0.373 32.718 32.500 -0.260 0.000 0.717 29 K HN 0.206 nan 8.250 nan 0.000 0.442 30 K N 0.672 121.030 120.400 -0.071 0.000 2.001 30 K HA -0.115 4.207 4.320 0.004 0.000 0.208 30 K C 2.218 178.790 176.600 -0.047 0.000 1.048 30 K CA 1.562 57.826 56.287 -0.038 0.000 0.932 30 K CB -0.288 32.202 32.500 -0.015 0.000 0.715 30 K HN 0.181 nan 8.250 nan 0.000 0.437 31 G N 1.043 109.807 108.800 -0.059 0.000 2.453 31 G HA2 -0.250 3.712 3.960 0.004 0.000 0.215 31 G HA3 -0.250 3.712 3.960 0.004 0.000 0.215 31 G C 1.317 176.174 174.900 -0.071 0.000 1.201 31 G CA 0.831 45.897 45.100 -0.058 0.000 0.784 31 G HN 0.305 nan 8.290 nan 0.000 0.545 32 N N 1.196 119.836 118.700 -0.100 0.000 2.244 32 N HA -0.063 4.679 4.740 0.004 0.000 0.183 32 N C 2.304 177.757 175.510 -0.096 0.000 1.016 32 N CA 1.150 54.134 53.050 -0.111 0.000 0.866 32 N CB -0.578 37.814 38.487 -0.158 0.000 0.980 32 N HN 0.330 nan 8.380 nan 0.000 0.430 33 G N 0.746 109.493 108.800 -0.088 0.000 2.402 33 G HA2 -0.149 3.813 3.960 0.004 0.000 0.216 33 G HA3 -0.149 3.813 3.960 0.004 0.000 0.216 33 G C 1.686 176.563 174.900 -0.039 0.000 1.162 33 G CA 0.527 45.584 45.100 -0.070 0.000 0.777 33 G HN 0.181 nan 8.290 nan 0.000 0.539 34 V N 1.407 121.303 119.914 -0.029 0.000 2.427 34 V HA -0.058 4.064 4.120 0.004 0.000 0.248 34 V C 3.273 179.341 176.094 -0.043 0.000 1.051 34 V CA 1.837 64.137 62.300 -0.000 0.000 1.048 34 V CB -0.568 31.262 31.823 0.011 0.000 0.666 34 V HN 0.466 nan 8.190 nan 0.000 0.456 35 A N -0.370 122.413 122.820 -0.061 0.000 1.898 35 A HA -0.171 4.151 4.320 0.004 0.000 0.216 35 A C 2.151 179.666 177.584 -0.115 0.000 1.181 35 A CA 1.849 53.835 52.037 -0.086 0.000 0.620 35 A CB -0.516 18.439 19.000 -0.075 0.000 0.819 35 A HN 0.424 nan 8.150 nan 0.000 0.442 36 L N -1.997 119.170 121.223 -0.092 0.000 1.994 36 L HA -0.081 4.261 4.340 0.004 0.000 0.208 36 L C 2.239 179.043 176.870 -0.111 0.000 1.071 36 L CA 1.937 56.722 54.840 -0.091 0.000 0.745 36 L CB -0.621 41.400 42.059 -0.063 0.000 0.892 36 L HN 0.412 nan 8.230 nan 0.000 0.431 37 F N -0.074 119.696 119.950 -0.300 0.000 2.186 37 F HA -0.203 4.328 4.527 0.006 0.000 0.299 37 F C 2.672 177.845 175.800 -1.045 0.000 1.090 37 F CA 1.766 59.477 58.000 -0.482 0.000 1.307 37 F CB -0.748 38.058 39.000 -0.324 0.000 1.019 37 F HN 0.319 nan 8.300 nan 0.000 0.489 38 T N -4.119 109.938 114.554 -0.828 0.000 2.915 38 T HA -0.132 4.220 4.350 0.004 0.000 0.269 38 T C 1.923 176.241 174.700 -0.637 0.000 1.071 38 T CA 1.677 63.151 62.100 -1.043 0.000 1.132 38 T CB -0.959 67.717 68.868 -0.319 0.000 0.878 38 T HN 0.176 nan 8.240 nan 0.000 0.479 39 T N 2.040 116.354 114.554 -0.400 0.000 2.867 39 T HA 0.093 4.445 4.350 0.004 0.000 0.268 39 T C 1.711 176.281 174.700 -0.218 0.000 1.057 39 T CA 0.935 62.901 62.100 -0.223 0.000 1.136 39 T CB -0.459 68.320 68.868 -0.148 0.000 0.874 39 T HN 0.238 nan 8.240 nan 0.000 0.466 40 L N 0.775 121.793 121.223 -0.342 0.000 2.083 40 L HA -0.009 4.333 4.340 0.004 0.000 0.209 40 L C 1.764 178.590 176.870 -0.073 0.000 1.083 40 L CA 1.727 56.434 54.840 -0.222 0.000 0.752 40 L CB -0.821 41.050 42.059 -0.314 0.000 0.899 40 L HN 0.129 nan 8.230 nan 0.000 0.433 41 F N 0.087 119.903 119.950 -0.224 0.000 2.102 41 F HA -0.089 4.439 4.527 0.003 0.000 0.298 41 F C 2.609 178.359 175.800 -0.084 0.000 1.105 41 F CA 0.831 58.733 58.000 -0.164 0.000 1.239 41 F CB -1.824 37.072 39.000 -0.174 0.000 0.991 41 F HN 0.213 nan 8.300 nan 0.000 0.474 42 A N -0.292 122.598 122.820 0.116 0.000 1.929 42 A HA -0.097 4.225 4.320 0.004 0.000 0.216 42 A C 1.754 179.357 177.584 0.033 0.000 1.176 42 A CA 1.755 53.828 52.037 0.060 0.000 0.628 42 A CB -0.578 18.436 19.000 0.023 0.000 0.816 42 A HN 0.257 nan 8.150 nan 0.000 0.444 43 D N -0.659 119.752 120.400 0.018 0.000 2.327 43 D HA 0.059 4.701 4.640 0.004 0.000 0.205 43 D C -0.325 175.992 176.300 0.030 0.000 0.989 43 D CA 0.608 54.617 54.000 0.015 0.000 0.873 43 D CB -0.091 40.709 40.800 0.000 0.000 0.955 43 D HN 0.429 nan 8.370 nan 0.000 0.515 44 N N 0.384 119.111 118.700 0.045 0.000 2.791 44 N HA 0.140 4.882 4.740 0.004 0.000 0.265 44 N C 0.295 175.852 175.510 0.077 0.000 1.580 44 N CA -0.076 53.011 53.050 0.062 0.000 0.809 44 N CB 1.250 39.784 38.487 0.078 0.000 1.178 44 N HN -0.211 nan 8.380 nan 0.000 0.499 45 Q N 0.561 120.393 119.800 0.053 0.000 2.297 45 Q HA -0.209 4.133 4.340 0.004 0.000 0.208 45 Q C 1.767 177.778 176.000 0.018 0.000 0.981 45 Q CA 1.059 56.884 55.803 0.037 0.000 0.876 45 Q CB 0.047 28.794 28.738 0.015 0.000 0.921 45 Q HN 0.585 nan 8.270 nan 0.000 0.446 46 E N 0.274 120.485 120.200 0.019 0.000 2.409 46 E HA -0.158 4.194 4.350 0.004 0.000 0.198 46 E C 1.290 177.862 176.600 -0.047 0.000 1.024 46 E CA 1.637 58.026 56.400 -0.019 0.000 0.861 46 E CB -0.295 29.403 29.700 -0.003 0.000 0.788 46 E HN 0.477 nan 8.360 nan 0.000 0.521 47 T N -1.639 112.957 114.554 0.070 0.000 3.065 47 T HA 0.171 4.523 4.350 0.004 0.000 0.252 47 T C 2.101 176.920 174.700 0.199 0.000 1.099 47 T CA 0.052 62.270 62.100 0.196 0.000 1.063 47 T CB -0.429 68.695 68.868 0.427 0.000 0.948 47 T HN 0.101 nan 8.240 nan 0.000 0.506 48 I N 2.114 122.742 120.570 0.097 0.000 2.185 48 I HA -0.151 4.021 4.170 0.004 0.000 0.246 48 I C 2.968 179.096 176.117 0.019 0.000 1.088 48 I CA 1.620 62.947 61.300 0.044 0.000 1.347 48 I CB -0.885 37.062 38.000 -0.088 0.000 1.041 48 I HN 0.465 nan 8.210 nan 0.000 0.415 49 G N -0.189 108.542 108.800 -0.115 0.000 2.462 49 G HA2 -0.275 3.687 3.960 0.004 0.000 0.220 49 G HA3 -0.275 3.687 3.960 0.004 0.000 0.220 49 G C 1.373 176.175 174.900 -0.164 0.000 1.121 49 G CA 0.603 45.602 45.100 -0.169 0.000 0.758 49 G HN 0.309 nan 8.290 nan 0.000 0.559 50 Y N -0.327 119.859 120.300 -0.190 0.000 2.421 50 Y HA 0.107 4.658 4.550 0.003 0.000 0.292 50 Y C 1.204 176.755 175.900 -0.582 0.000 1.136 50 Y CA 0.012 57.848 58.100 -0.439 0.000 1.255 50 Y CB -0.238 37.809 38.460 -0.689 0.000 0.991 50 Y HN 0.207 nan 8.280 nan 0.000 0.552 51 F N 0.279 120.306 119.950 0.129 0.000 2.925 51 F HA 0.226 4.755 4.527 0.003 0.000 0.302 51 F C 1.562 177.360 175.800 -0.004 0.000 1.189 51 F CA -0.833 57.205 58.000 0.063 0.000 1.346 51 F CB -0.385 38.665 39.000 0.083 0.000 0.954 51 F HN -0.007 nan 8.300 nan 0.000 0.506 52 K N 0.343 120.791 120.400 0.080 0.000 2.209 52 K HA -0.187 4.135 4.320 0.004 0.000 0.204 52 K C 2.061 178.688 176.600 0.045 0.000 1.048 52 K CA 1.140 57.451 56.287 0.039 0.000 0.940 52 K CB -0.207 32.296 32.500 0.004 0.000 0.729 52 K HN 0.297 nan 8.250 nan 0.000 0.451 53 R N 1.406 121.941 120.500 0.058 0.000 2.152 53 R HA -0.022 4.320 4.340 0.004 0.000 0.232 53 R C 1.884 178.219 176.300 0.060 0.000 1.117 53 R CA 0.925 57.056 56.100 0.050 0.000 0.981 53 R CB -0.197 30.133 30.300 0.050 0.000 0.870 53 R HN 0.300 nan 8.270 nan 0.000 0.451 54 L N 0.153 121.427 121.223 0.085 0.000 2.610 54 L HA 0.133 4.475 4.340 0.004 0.000 0.232 54 L C 1.358 178.259 176.870 0.052 0.000 1.149 54 L CA 0.405 55.293 54.840 0.079 0.000 0.872 54 L CB -0.533 41.593 42.059 0.112 0.000 0.992 54 L HN 0.529 nan 8.230 nan 0.000 0.447 55 G N 0.802 109.623 108.800 0.034 0.000 2.512 55 G HA2 -0.332 3.630 3.960 0.004 0.000 0.254 55 G HA3 -0.332 3.630 3.960 0.004 0.000 0.254 55 G C -0.269 174.623 174.900 -0.012 0.000 1.199 55 G CA 0.037 45.144 45.100 0.013 0.000 0.941 55 G HN 0.289 nan 8.290 nan 0.000 0.569 56 D N 1.469 121.861 120.400 -0.014 0.000 2.435 56 D HA 0.350 4.992 4.640 0.004 0.000 0.230 56 D C 1.988 178.260 176.300 -0.047 0.000 1.215 56 D CA 0.481 54.458 54.000 -0.038 0.000 0.947 56 D CB 0.604 41.392 40.800 -0.020 0.000 1.048 56 D HN 1.117 nan 8.370 nan 0.000 0.512 57 V N 2.008 121.841 119.914 -0.135 0.000 3.241 57 V HA -0.137 3.985 4.120 0.004 0.000 0.269 57 V C 1.825 177.877 176.094 -0.071 0.000 1.151 57 V CA 1.524 63.713 62.300 -0.185 0.000 1.158 57 V CB -0.966 30.392 31.823 -0.775 0.000 0.764 57 V HN 0.487 nan 8.190 nan 0.000 0.508 58 S N -0.478 115.182 115.700 -0.067 0.000 2.522 58 S HA -0.095 4.377 4.470 0.004 0.000 0.227 58 S C 1.771 176.401 174.600 0.050 0.000 0.986 58 S CA 0.623 58.829 58.200 0.010 0.000 0.929 58 S CB -0.427 62.764 63.200 -0.014 0.000 0.769 58 S HN 0.646 nan 8.310 nan 0.000 0.529 59 Q N 1.191 121.019 119.800 0.046 0.000 2.436 59 Q HA 0.186 4.528 4.340 0.004 0.000 0.209 59 Q C 1.737 177.782 176.000 0.076 0.000 0.965 59 Q CA 0.698 56.532 55.803 0.051 0.000 0.910 59 Q CB -1.002 27.762 28.738 0.042 0.000 0.980 59 Q HN 0.718 nan 8.270 nan 0.000 0.491 60 G N 1.507 110.380 108.800 0.122 0.000 2.596 60 G HA2 -0.453 3.509 3.960 0.004 0.000 0.295 60 G HA3 -0.453 3.509 3.960 0.004 0.000 0.295 60 G C 0.808 175.771 174.900 0.105 0.000 1.240 60 G CA 0.672 45.851 45.100 0.132 0.000 0.985 60 G HN 0.355 nan 8.290 nan 0.000 0.555 61 M N 0.961 120.604 119.600 0.071 0.000 2.143 61 M HA 0.039 4.522 4.480 0.004 0.000 0.258 61 M C 2.781 179.112 176.300 0.050 0.000 1.071 61 M CA 3.091 58.423 55.300 0.054 0.000 1.088 61 M CB -0.845 31.775 32.600 0.033 0.000 1.360 61 M HN 1.385 nan 8.290 nan 0.000 0.404 62 A N -0.291 122.557 122.820 0.047 0.000 2.019 62 A HA -0.111 4.211 4.320 0.004 0.000 0.219 62 A C 1.294 178.905 177.584 0.045 0.000 1.164 62 A CA 1.125 53.185 52.037 0.039 0.000 0.644 62 A CB -0.979 18.040 19.000 0.033 0.000 0.805 62 A HN 0.610 nan 8.150 nan 0.000 0.449 63 N N 0.923 119.659 118.700 0.060 0.000 2.399 63 N HA 0.028 4.770 4.740 0.004 0.000 0.259 63 N C -0.365 175.185 175.510 0.066 0.000 1.160 63 N CA -0.019 53.069 53.050 0.063 0.000 0.946 63 N CB 0.509 39.045 38.487 0.082 0.000 1.156 63 N HN 0.166 nan 8.380 nan 0.000 0.489 64 D N 3.405 123.836 120.400 0.052 0.000 2.149 64 D HA -0.151 4.491 4.640 0.004 0.000 0.198 64 D C 1.276 177.613 176.300 0.061 0.000 0.990 64 D CA 1.389 55.419 54.000 0.050 0.000 0.839 64 D CB 0.337 41.160 40.800 0.038 0.000 0.948 64 D HN 0.598 nan 8.370 nan 0.000 0.460 65 K N 0.208 120.648 120.400 0.066 0.000 2.097 65 K HA -0.045 4.277 4.320 0.004 0.000 0.205 65 K C 2.232 178.898 176.600 0.110 0.000 1.050 65 K CA 0.339 56.673 56.287 0.079 0.000 0.938 65 K CB -0.159 32.383 32.500 0.070 0.000 0.718 65 K HN 0.153 nan 8.250 nan 0.000 0.442 66 L N 0.917 122.214 121.223 0.124 0.000 2.093 66 L HA -0.160 4.183 4.340 0.004 0.000 0.208 66 L C 2.619 179.575 176.870 0.144 0.000 1.085 66 L CA 1.179 56.127 54.840 0.179 0.000 0.755 66 L CB -0.128 42.072 42.059 0.235 0.000 0.904 66 L HN 0.081 nan 8.230 nan 0.000 0.435 67 R N -0.356 120.206 120.500 0.103 0.000 2.075 67 R HA -0.127 4.216 4.340 0.004 0.000 0.232 67 R C 2.152 178.482 176.300 0.050 0.000 1.126 67 R CA 1.440 57.581 56.100 0.067 0.000 0.963 67 R CB -0.541 29.791 30.300 0.054 0.000 0.858 67 R HN 0.526 nan 8.270 nan 0.000 0.435 68 G N -0.867 107.970 108.800 0.062 0.000 2.408 68 G HA2 -0.323 3.640 3.960 0.004 0.000 0.217 68 G HA3 -0.323 3.640 3.960 0.004 0.000 0.217 68 G C 1.223 176.148 174.900 0.041 0.000 1.150 68 G CA 1.179 46.310 45.100 0.051 0.000 0.776 68 G HN 0.491 nan 8.290 nan 0.000 0.542 69 H N 0.970 120.013 119.070 -0.045 0.000 2.326 69 H HA 0.006 4.564 4.556 0.003 0.000 0.301 69 H C 2.710 177.917 175.328 -0.202 0.000 1.081 69 H CA 1.995 57.972 56.048 -0.118 0.000 1.334 69 H CB -0.051 29.608 29.762 -0.172 0.000 1.385 69 H HN 0.271 nan 8.280 nan 0.000 0.504 70 S N 0.035 115.600 115.700 -0.225 0.000 2.368 70 S HA -0.109 4.363 4.470 0.004 0.000 0.225 70 S C 2.285 176.786 174.600 -0.165 0.000 1.030 70 S CA 1.366 59.404 58.200 -0.269 0.000 0.999 70 S CB -0.215 62.930 63.200 -0.092 0.000 0.844 70 S HN 0.405 nan 8.310 nan 0.000 0.459 71 I N 1.467 122.000 120.570 -0.062 0.000 2.226 71 I HA -0.174 3.998 4.170 0.004 0.000 0.245 71 I C 2.428 178.612 176.117 0.112 0.000 1.100 71 I CA 1.164 62.482 61.300 0.031 0.000 1.374 71 I CB -0.790 37.266 38.000 0.094 0.000 1.057 71 I HN 0.269 nan 8.210 nan 0.000 0.413 72 T N 1.320 115.899 114.554 0.041 0.000 2.833 72 T HA -0.163 4.189 4.350 0.004 0.000 0.269 72 T C 1.936 176.638 174.700 0.002 0.000 1.054 72 T CA 1.077 63.219 62.100 0.070 0.000 1.135 72 T CB -0.295 68.562 68.868 -0.018 0.000 0.869 72 T HN 0.330 nan 8.240 nan 0.000 0.466 73 L N 0.404 121.522 121.223 -0.175 0.000 2.083 73 L HA -0.058 4.284 4.340 0.004 0.000 0.209 73 L C 2.197 179.012 176.870 -0.091 0.000 1.083 73 L CA 1.257 55.993 54.840 -0.173 0.000 0.752 73 L CB -0.324 41.540 42.059 -0.324 0.000 0.899 73 L HN 0.172 nan 8.230 nan 0.000 0.433 74 M N -1.374 118.188 119.600 -0.063 0.000 2.296 74 M HA -0.178 4.304 4.480 0.004 0.000 0.265 74 M C 1.999 178.255 176.300 -0.073 0.000 1.064 74 M CA 1.506 56.799 55.300 -0.011 0.000 1.109 74 M CB -1.051 31.510 32.600 -0.065 0.000 1.396 74 M HN 0.306 nan 8.290 nan 0.000 0.430 75 Y N 0.133 120.439 120.300 0.010 0.000 2.457 75 Y HA 0.069 4.621 4.550 0.005 0.000 0.292 75 Y C 2.491 178.308 175.900 -0.138 0.000 1.125 75 Y CA 0.959 59.055 58.100 -0.006 0.000 1.254 75 Y CB -0.633 37.822 38.460 -0.008 0.000 1.012 75 Y HN 0.242 nan 8.280 nan 0.000 0.555 76 A N -0.039 122.710 122.820 -0.118 0.000 1.898 76 A HA -0.108 4.215 4.320 0.004 0.000 0.216 76 A C 2.133 179.200 177.584 -0.861 0.000 1.181 76 A CA 1.259 53.040 52.037 -0.428 0.000 0.620 76 A CB -0.894 17.892 19.000 -0.356 0.000 0.819 76 A HN 0.440 nan 8.150 nan 0.000 0.442 77 L N -0.959 119.894 121.223 -0.617 0.000 2.093 77 L HA -0.205 4.137 4.340 0.004 0.000 0.208 77 L C 2.822 179.262 176.870 -0.716 0.000 1.085 77 L CA 1.601 56.033 54.840 -0.681 0.000 0.755 77 L CB -0.471 41.272 42.059 -0.526 0.000 0.904 77 L HN 0.496 nan 8.230 nan 0.000 0.435 78 Q N 0.758 120.300 119.800 -0.430 0.000 2.084 78 Q HA -0.238 4.104 4.340 0.004 0.000 0.202 78 Q C 2.007 177.919 176.000 -0.147 0.000 0.978 78 Q CA 1.857 57.551 55.803 -0.180 0.000 0.844 78 Q CB -0.254 28.574 28.738 0.150 0.000 0.898 78 Q HN 0.318 nan 8.270 nan 0.000 0.426 79 N N -0.560 118.056 118.700 -0.139 0.000 2.043 79 N HA -0.162 4.580 4.740 0.004 0.000 0.193 79 N C 1.408 176.939 175.510 0.036 0.000 1.037 79 N CA 1.598 54.620 53.050 -0.047 0.000 0.851 79 N CB -0.376 38.066 38.487 -0.074 0.000 1.027 79 N HN 0.249 nan 8.380 nan 0.000 0.422 80 F N 1.442 121.278 119.950 -0.190 0.000 2.069 80 F HA -0.118 4.410 4.527 0.003 0.000 0.298 80 F C 2.407 178.049 175.800 -0.264 0.000 1.113 80 F CA 0.396 58.258 58.000 -0.231 0.000 1.214 80 F CB -1.068 37.758 39.000 -0.290 0.000 0.978 80 F HN 0.044 nan 8.300 nan 0.000 0.474 81 I N 0.264 120.734 120.570 -0.167 0.000 2.208 81 I HA -0.264 3.908 4.170 0.004 0.000 0.245 81 I C 1.897 177.946 176.117 -0.113 0.000 1.097 81 I CA 1.522 62.670 61.300 -0.253 0.000 1.363 81 I CB -1.232 36.475 38.000 -0.490 0.000 1.051 81 I HN 0.114 nan 8.210 nan 0.000 0.413 82 D N 0.372 120.738 120.400 -0.056 0.000 2.269 82 D HA -0.121 4.521 4.640 0.004 0.000 0.208 82 D C 1.881 178.178 176.300 -0.004 0.000 0.963 82 D CA 0.743 54.741 54.000 -0.004 0.000 0.864 82 D CB -0.024 40.794 40.800 0.030 0.000 0.936 82 D HN 0.392 nan 8.370 nan 0.000 0.505 83 Q N -0.019 119.776 119.800 -0.007 0.000 2.319 83 Q HA 0.169 4.512 4.340 0.004 0.000 0.202 83 Q C 2.260 178.232 176.000 -0.048 0.000 0.896 83 Q CA -0.154 55.642 55.803 -0.010 0.000 0.942 83 Q CB 0.329 29.075 28.738 0.013 0.000 1.083 83 Q HN 0.369 nan 8.270 nan 0.000 0.510 84 L N 0.746 121.925 121.223 -0.073 0.000 2.043 84 L HA -0.223 4.119 4.340 0.004 0.000 0.212 84 L C 1.215 178.033 176.870 -0.087 0.000 1.075 84 L CA 1.348 56.126 54.840 -0.104 0.000 0.752 84 L CB -0.304 41.682 42.059 -0.121 0.000 0.891 84 L HN 0.137 nan 8.230 nan 0.000 0.432 85 D N -0.551 119.814 120.400 -0.058 0.000 2.363 85 D HA -0.046 4.597 4.640 0.004 0.000 0.226 85 D C 0.553 176.830 176.300 -0.039 0.000 1.020 85 D CA 0.584 54.555 54.000 -0.048 0.000 0.892 85 D CB -0.105 40.677 40.800 -0.031 0.000 0.900 85 D HN 0.169 nan 8.370 nan 0.000 0.531 86 N N 0.273 118.952 118.700 -0.036 0.000 2.664 86 N HA 0.143 4.885 4.740 0.004 0.000 0.257 86 N C -2.186 173.312 175.510 -0.020 0.000 1.108 86 N CA -1.787 51.253 53.050 -0.017 0.000 0.822 86 N CB 1.921 40.409 38.487 0.003 0.000 1.199 86 N HN -0.281 nan 8.380 nan 0.000 0.529 87 P HA -0.132 nan 4.420 nan 0.000 0.217 87 P C 0.688 178.032 177.300 0.074 0.000 1.151 87 P CA 1.174 64.231 63.100 -0.071 0.000 0.849 87 P CB 0.483 32.036 31.700 -0.244 0.000 0.787 88 D N -0.785 119.711 120.400 0.159 0.000 2.123 88 D HA -0.154 4.489 4.640 0.004 0.000 0.196 88 D C 1.442 177.787 176.300 0.075 0.000 0.992 88 D CA 1.186 55.280 54.000 0.157 0.000 0.833 88 D CB -0.540 40.324 40.800 0.107 0.000 0.954 88 D HN 0.226 nan 8.370 nan 0.000 0.455 89 D N 0.355 120.783 120.400 0.046 0.000 2.123 89 D HA -0.088 4.555 4.640 0.004 0.000 0.200 89 D C 2.243 178.558 176.300 0.025 0.000 0.976 89 D CA 0.131 54.151 54.000 0.034 0.000 0.831 89 D CB -0.290 40.527 40.800 0.028 0.000 0.974 89 D HN 0.121 nan 8.370 nan 0.000 0.469 90 L N 1.021 122.240 121.223 -0.006 0.000 2.012 90 L HA -0.157 4.185 4.340 0.004 0.000 0.210 90 L C 2.247 179.075 176.870 -0.070 0.000 1.073 90 L CA 1.384 56.189 54.840 -0.059 0.000 0.748 90 L CB -0.567 41.417 42.059 -0.124 0.000 0.891 90 L HN -0.148 nan 8.230 nan 0.000 0.431 91 V N -0.113 119.788 119.914 -0.022 0.000 2.287 91 V HA -0.384 3.738 4.120 0.004 0.000 0.248 91 V C 2.895 178.998 176.094 0.015 0.000 1.053 91 V CA 1.887 64.187 62.300 0.001 0.000 1.027 91 V CB -1.121 30.760 31.823 0.097 0.000 0.646 91 V HN 0.875 nan 8.190 nan 0.000 0.447 92 C N 0.565 119.886 119.300 0.035 0.000 2.432 92 C HA -0.024 4.438 4.460 0.004 0.000 0.280 92 C C 2.597 177.632 174.990 0.075 0.000 1.353 92 C CA 0.691 59.736 59.018 0.045 0.000 1.766 92 C CB -1.577 26.187 27.740 0.040 0.000 1.924 92 C HN 0.510 nan 8.230 nan 0.000 0.509 93 V N -0.228 119.741 119.914 0.091 0.000 2.649 93 V HA 0.039 4.161 4.120 0.004 0.000 0.248 93 V C 2.386 178.629 176.094 0.249 0.000 1.054 93 V CA 1.708 64.114 62.300 0.177 0.000 1.073 93 V CB -1.235 30.719 31.823 0.219 0.000 0.699 93 V HN 0.387 nan 8.190 nan 0.000 0.463 94 V N 1.111 121.072 119.914 0.079 0.000 2.343 94 V HA -0.205 3.917 4.120 0.004 0.000 0.247 94 V C 2.811 179.001 176.094 0.160 0.000 1.051 94 V CA 2.541 64.842 62.300 0.001 0.000 1.036 94 V CB -0.691 30.973 31.823 -0.265 0.000 0.654 94 V HN 0.624 nan 8.190 nan 0.000 0.451 95 E N -0.271 119.984 120.200 0.091 0.000 2.150 95 E HA -0.211 4.141 4.350 0.004 0.000 0.193 95 E C 2.270 178.940 176.600 0.115 0.000 0.985 95 E CA 0.769 57.217 56.400 0.080 0.000 0.814 95 E CB -0.143 29.582 29.700 0.041 0.000 0.752 95 E HN 0.369 nan 8.360 nan 0.000 0.466 96 K N 1.312 121.805 120.400 0.155 0.000 2.002 96 K HA -0.170 4.152 4.320 0.004 0.000 0.209 96 K C 1.970 178.691 176.600 0.201 0.000 1.048 96 K CA 1.206 57.585 56.287 0.154 0.000 0.930 96 K CB -0.415 32.183 32.500 0.164 0.000 0.714 96 K HN 0.167 nan 8.250 nan 0.000 0.438 97 F N 1.345 121.399 119.950 0.174 0.000 2.451 97 F HA 0.057 4.586 4.527 0.003 0.000 0.299 97 F C 1.708 177.673 175.800 0.275 0.000 1.101 97 F CA 0.953 59.104 58.000 0.251 0.000 1.436 97 F CB -0.269 38.946 39.000 0.358 0.000 1.074 97 F HN 0.087 nan 8.300 nan 0.000 0.553 98 A N 0.074 122.947 122.820 0.088 0.000 1.930 98 A HA -0.007 4.315 4.320 0.004 0.000 0.215 98 A C 2.260 179.814 177.584 -0.050 0.000 1.176 98 A CA 1.440 53.447 52.037 -0.049 0.000 0.632 98 A CB -1.242 17.764 19.000 0.010 0.000 0.819 98 A HN 0.240 nan 8.150 nan 0.000 0.445 99 V N 1.109 121.012 119.914 -0.018 0.000 2.392 99 V HA -0.328 3.794 4.120 0.004 0.000 0.249 99 V C 2.104 178.164 176.094 -0.058 0.000 1.059 99 V CA 2.318 64.604 62.300 -0.022 0.000 1.051 99 V CB -1.244 30.577 31.823 -0.002 0.000 0.658 99 V HN 0.655 nan 8.190 nan 0.000 0.455 100 N N -0.729 117.911 118.700 -0.099 0.000 2.205 100 N HA -0.189 4.553 4.740 0.004 0.000 0.186 100 N C 1.716 177.040 175.510 -0.311 0.000 1.015 100 N CA 1.454 54.390 53.050 -0.191 0.000 0.862 100 N CB -0.165 38.178 38.487 -0.241 0.000 0.986 100 N HN 0.631 nan 8.380 nan 0.000 0.429 101 H N -0.223 118.723 119.070 -0.206 0.000 2.486 101 H HA 0.212 4.770 4.556 0.004 0.000 0.287 101 H C 1.806 177.076 175.328 -0.097 0.000 1.010 101 H CA 0.345 56.313 56.048 -0.134 0.000 1.324 101 H CB 0.175 29.881 29.762 -0.092 0.000 1.446 101 H HN 0.115 nan 8.280 nan 0.000 0.537 102 I N 0.747 121.325 120.570 0.013 0.000 2.286 102 I HA -0.256 3.916 4.170 0.004 0.000 0.248 102 I C 2.225 178.328 176.117 -0.024 0.000 1.115 102 I CA 1.770 63.067 61.300 -0.004 0.000 1.392 102 I CB -0.270 37.724 38.000 -0.011 0.000 1.065 102 I HN 0.438 nan 8.210 nan 0.000 0.418 103 T N -1.791 112.737 114.554 -0.044 0.000 2.915 103 T HA -0.128 4.224 4.350 0.004 0.000 0.269 103 T C 1.806 176.472 174.700 -0.056 0.000 1.071 103 T CA 0.773 62.846 62.100 -0.046 0.000 1.132 103 T CB -0.217 68.619 68.868 -0.052 0.000 0.878 103 T HN 0.113 nan 8.240 nan 0.000 0.479 104 R N 0.762 121.209 120.500 -0.089 0.000 2.334 104 R HA 0.278 4.620 4.340 0.004 0.000 0.220 104 R C 0.146 176.381 176.300 -0.108 0.000 0.917 104 R CA -0.101 55.930 56.100 -0.115 0.000 1.073 104 R CB -0.100 30.078 30.300 -0.203 0.000 1.056 104 R HN 0.148 nan 8.270 nan 0.000 0.506 105 K N -0.102 120.263 120.400 -0.058 0.000 3.167 105 K HA -0.164 4.159 4.320 0.004 0.000 0.272 105 K C -0.649 175.918 176.600 -0.056 0.000 1.137 105 K CA 0.578 56.849 56.287 -0.026 0.000 0.800 105 K CB -1.928 30.584 32.500 0.020 0.000 1.253 105 K HN 0.136 nan 8.250 nan 0.000 0.497 106 I N 1.626 122.156 120.570 -0.067 0.000 2.312 106 I HA 0.079 4.251 4.170 0.004 0.000 0.291 106 I C 1.467 177.618 176.117 0.056 0.000 1.031 106 I CA -0.370 60.904 61.300 -0.042 0.000 1.293 106 I CB 0.972 39.000 38.000 0.047 0.000 1.403 106 I HN 0.224 nan 8.210 nan 0.000 0.484 107 S N 4.979 120.721 115.700 0.069 0.000 2.645 107 S HA 0.474 4.946 4.470 0.004 0.000 0.266 107 S C 1.298 175.968 174.600 0.117 0.000 1.258 107 S CA -0.072 58.175 58.200 0.078 0.000 0.990 107 S CB 1.578 64.823 63.200 0.074 0.000 0.967 107 S HN 0.680 nan 8.310 nan 0.000 0.556 108 A N 1.462 124.331 122.820 0.082 0.000 1.940 108 A HA 0.124 4.446 4.320 0.004 0.000 0.219 108 A C 2.371 180.042 177.584 0.145 0.000 1.176 108 A CA 1.843 53.935 52.037 0.090 0.000 0.631 108 A CB -1.681 17.342 19.000 0.037 0.000 0.814 108 A HN 1.336 nan 8.150 nan 0.000 0.446 109 A N -0.135 122.754 122.820 0.115 0.000 1.898 109 A HA -0.156 4.166 4.320 0.004 0.000 0.216 109 A C 1.909 179.577 177.584 0.140 0.000 1.181 109 A CA 1.591 53.696 52.037 0.114 0.000 0.620 109 A CB -0.499 18.553 19.000 0.086 0.000 0.819 109 A HN 0.639 nan 8.150 nan 0.000 0.442 110 E N -1.527 118.764 120.200 0.150 0.000 2.150 110 E HA -0.131 4.221 4.350 0.004 0.000 0.193 110 E C 1.693 178.399 176.600 0.177 0.000 0.985 110 E CA 1.006 57.500 56.400 0.156 0.000 0.814 110 E CB -0.239 29.547 29.700 0.143 0.000 0.752 110 E HN 0.683 nan 8.360 nan 0.000 0.466 111 F N 1.276 121.272 119.950 0.076 0.000 2.216 111 F HA -0.047 4.483 4.527 0.005 0.000 0.300 111 F C 2.169 178.028 175.800 0.099 0.000 1.085 111 F CA 1.502 59.554 58.000 0.087 0.000 1.326 111 F CB -0.258 38.776 39.000 0.057 0.000 1.027 111 F HN -0.039 nan 8.300 nan 0.000 0.497 112 G N -0.121 108.845 108.800 0.277 0.000 2.535 112 G HA2 -0.236 3.726 3.960 0.004 0.000 0.218 112 G HA3 -0.236 3.726 3.960 0.004 0.000 0.218 112 G C 1.628 176.585 174.900 0.095 0.000 1.122 112 G CA 0.399 45.612 45.100 0.189 0.000 0.769 112 G HN 0.329 nan 8.290 nan 0.000 0.549 113 K N -0.499 119.943 120.400 0.069 0.000 2.360 113 K HA 0.007 4.329 4.320 0.004 0.000 0.201 113 K C 1.982 178.591 176.600 0.014 0.000 1.046 113 K CA 0.276 56.593 56.287 0.051 0.000 0.945 113 K CB -0.064 32.480 32.500 0.073 0.000 0.750 113 K HN 0.324 nan 8.250 nan 0.000 0.464 114 I N 1.863 122.412 120.570 -0.035 0.000 2.830 114 I HA -0.191 3.981 4.170 0.004 0.000 0.263 114 I C 1.308 177.421 176.117 -0.007 0.000 1.230 114 I CA 0.966 62.234 61.300 -0.054 0.000 1.480 114 I CB -0.227 37.682 38.000 -0.153 0.000 1.095 114 I HN 0.136 nan 8.210 nan 0.000 0.455 115 N N 0.808 119.529 118.700 0.034 0.000 2.166 115 N HA -0.126 4.616 4.740 0.004 0.000 0.186 115 N C 1.901 177.431 175.510 0.033 0.000 1.019 115 N CA 1.442 54.528 53.050 0.059 0.000 0.856 115 N CB -0.675 37.863 38.487 0.085 0.000 0.993 115 N HN 0.518 nan 8.380 nan 0.000 0.426 116 G N 1.954 110.767 108.800 0.022 0.000 2.433 116 G HA2 -0.169 3.793 3.960 0.004 0.000 0.216 116 G HA3 -0.169 3.793 3.960 0.004 0.000 0.216 116 G C -0.739 174.154 174.900 -0.012 0.000 1.186 116 G CA 0.567 45.674 45.100 0.011 0.000 0.779 116 G HN 0.334 nan 8.290 nan 0.000 0.543 117 P HA -0.065 nan 4.420 nan 0.000 0.215 117 P C 1.956 179.210 177.300 -0.077 0.000 1.153 117 P CA 0.811 63.874 63.100 -0.062 0.000 0.853 117 P CB -0.068 31.584 31.700 -0.079 0.000 0.788 118 I N -0.473 120.048 120.570 -0.081 0.000 2.163 118 I HA -0.281 3.891 4.170 0.004 0.000 0.243 118 I C 2.488 178.535 176.117 -0.116 0.000 1.085 118 I CA 1.570 62.781 61.300 -0.149 0.000 1.347 118 I CB -0.495 37.416 38.000 -0.149 0.000 1.044 118 I HN -0.045 nan 8.210 nan 0.000 0.408 119 K N 1.455 121.835 120.400 -0.034 0.000 2.063 119 K HA -0.218 4.105 4.320 0.004 0.000 0.208 119 K C 2.103 178.703 176.600 0.001 0.000 1.048 119 K CA 1.552 57.846 56.287 0.011 0.000 0.928 119 K CB 0.043 32.567 32.500 0.039 0.000 0.713 119 K HN 0.223 nan 8.250 nan 0.000 0.442 120 K N 0.046 120.435 120.400 -0.019 0.000 2.057 120 K HA -0.074 4.248 4.320 0.004 0.000 0.206 120 K C 2.010 178.590 176.600 -0.033 0.000 1.050 120 K CA 1.294 57.568 56.287 -0.021 0.000 0.935 120 K CB 0.027 32.509 32.500 -0.030 0.000 0.715 120 K HN -0.009 nan 8.250 nan 0.000 0.439 121 V N 1.953 121.829 119.914 -0.064 0.000 2.427 121 V HA -0.212 3.910 4.120 0.004 0.000 0.248 121 V C 2.201 178.264 176.094 -0.051 0.000 1.051 121 V CA 1.455 63.709 62.300 -0.077 0.000 1.048 121 V CB -0.393 31.356 31.823 -0.124 0.000 0.666 121 V HN 0.266 nan 8.190 nan 0.000 0.456 122 L N 0.103 121.295 121.223 -0.051 0.000 2.046 122 L HA -0.153 4.190 4.340 0.004 0.000 0.208 122 L C 2.720 179.663 176.870 0.122 0.000 1.077 122 L CA 1.591 56.455 54.840 0.041 0.000 0.747 122 L CB -0.734 41.348 42.059 0.038 0.000 0.896 122 L HN 0.361 nan 8.230 nan 0.000 0.432 123 A N -0.030 122.828 122.820 0.064 0.000 1.972 123 A HA -0.212 4.110 4.320 0.004 0.000 0.219 123 A C 2.470 180.059 177.584 0.008 0.000 1.169 123 A CA 1.823 53.887 52.037 0.044 0.000 0.635 123 A CB -0.672 18.346 19.000 0.031 0.000 0.810 123 A HN 0.534 nan 8.150 nan 0.000 0.446 124 S N -1.047 114.653 115.700 -0.001 0.000 2.474 124 S HA -0.044 4.428 4.470 0.004 0.000 0.235 124 S C 1.262 175.846 174.600 -0.027 0.000 0.997 124 S CA 1.201 59.389 58.200 -0.019 0.000 0.949 124 S CB -0.050 63.134 63.200 -0.028 0.000 0.766 124 S HN 0.376 nan 8.310 nan 0.000 0.517 125 K N 1.101 121.499 120.400 -0.003 0.000 2.414 125 K HA 0.297 4.620 4.320 0.004 0.000 0.204 125 K C -0.218 176.250 176.600 -0.220 0.000 1.026 125 K CA 0.038 56.306 56.287 -0.032 0.000 1.108 125 K CB -0.435 32.149 32.500 0.139 0.000 0.855 125 K HN 0.533 nan 8.250 nan 0.000 0.517 126 N N -0.099 118.501 118.700 -0.166 0.000 2.829 126 N HA -0.183 4.559 4.740 0.004 0.000 0.250 126 N C -1.057 174.246 175.510 -0.345 0.000 1.090 126 N CA 0.330 53.239 53.050 -0.235 0.000 0.781 126 N CB -1.632 36.689 38.487 -0.275 0.000 1.124 126 N HN 0.070 nan 8.380 nan 0.000 0.559 127 F N 1.118 121.017 119.950 -0.085 0.000 2.391 127 F HA 0.528 5.057 4.527 0.002 0.000 0.359 127 F C 1.670 177.534 175.800 0.108 0.000 1.122 127 F CA -0.232 57.698 58.000 -0.116 0.000 1.120 127 F CB 0.864 39.685 39.000 -0.299 0.000 1.142 127 F HN 0.046 nan 8.300 nan 0.000 0.483 128 G N 2.105 111.143 108.800 0.396 0.000 2.516 128 G HA2 0.018 3.980 3.960 0.004 0.000 0.276 128 G HA3 0.018 3.980 3.960 0.004 0.000 0.276 128 G C 0.707 175.785 174.900 0.298 0.000 1.390 128 G CA -0.408 44.865 45.100 0.289 0.000 1.050 128 G HN 0.545 nan 8.290 nan 0.000 0.519 129 D N -0.639 119.867 120.400 0.176 0.000 2.158 129 D HA -0.148 4.494 4.640 0.004 0.000 0.197 129 D C 2.100 178.468 176.300 0.113 0.000 0.995 129 D CA 1.223 55.301 54.000 0.131 0.000 0.846 129 D CB -0.009 40.840 40.800 0.081 0.000 0.941 129 D HN 0.529 nan 8.370 nan 0.000 0.456 130 K N -0.059 120.380 120.400 0.065 0.000 2.063 130 K HA -0.199 4.123 4.320 0.004 0.000 0.208 130 K C 2.043 178.584 176.600 -0.098 0.000 1.048 130 K CA 1.147 57.389 56.287 -0.075 0.000 0.928 130 K CB -0.161 32.213 32.500 -0.210 0.000 0.713 130 K HN 0.139 nan 8.250 nan 0.000 0.442 131 Y N 0.122 120.525 120.300 0.170 0.000 2.263 131 Y HA -0.010 4.541 4.550 0.002 0.000 0.292 131 Y C 2.377 178.448 175.900 0.285 0.000 1.130 131 Y CA 0.997 59.233 58.100 0.227 0.000 1.179 131 Y CB -0.370 38.257 38.460 0.278 0.000 0.998 131 Y HN 0.190 nan 8.280 nan 0.000 0.532 132 A N 0.397 123.425 122.820 0.347 0.000 1.933 132 A HA -0.222 4.101 4.320 0.004 0.000 0.218 132 A C 1.910 179.629 177.584 0.225 0.000 1.175 132 A CA 1.963 54.160 52.037 0.267 0.000 0.628 132 A CB -0.931 18.174 19.000 0.175 0.000 0.814 132 A HN 0.605 nan 8.150 nan 0.000 0.444 133 N N 0.058 118.847 118.700 0.147 0.000 2.188 133 N HA -0.047 4.696 4.740 0.004 0.000 0.184 133 N C 1.956 177.506 175.510 0.067 0.000 1.018 133 N CA 0.911 54.012 53.050 0.086 0.000 0.858 133 N CB -0.231 38.277 38.487 0.036 0.000 0.989 133 N HN 0.499 nan 8.380 nan 0.000 0.426 134 A N 0.563 123.418 122.820 0.058 0.000 1.902 134 A HA -0.136 4.186 4.320 0.004 0.000 0.217 134 A C 1.638 179.177 177.584 -0.075 0.000 1.181 134 A CA 1.070 53.081 52.037 -0.043 0.000 0.623 134 A CB -0.972 17.977 19.000 -0.085 0.000 0.818 134 A HN 0.422 nan 8.150 nan 0.000 0.443 135 W N -0.312 121.004 121.300 0.027 0.000 2.402 135 W HA 0.037 4.700 4.660 0.006 0.000 0.286 135 W C 2.689 179.222 176.519 0.024 0.000 1.221 135 W CA 1.288 58.647 57.345 0.024 0.000 1.257 135 W CB -0.136 29.350 29.460 0.042 0.000 1.120 135 W HN 0.389 nan 8.180 nan 0.000 0.551 136 A N 0.269 123.221 122.820 0.220 0.000 1.972 136 A HA -0.192 4.130 4.320 0.004 0.000 0.219 136 A C 1.879 179.507 177.584 0.073 0.000 1.169 136 A CA 1.592 53.716 52.037 0.146 0.000 0.635 136 A CB -0.515 18.552 19.000 0.113 0.000 0.810 136 A HN 0.302 nan 8.150 nan 0.000 0.446 137 K N -0.986 119.424 120.400 0.017 0.000 2.148 137 K HA -0.044 4.278 4.320 0.004 0.000 0.204 137 K C 1.835 178.386 176.600 -0.082 0.000 1.050 137 K CA 1.167 57.428 56.287 -0.042 0.000 0.942 137 K CB -0.247 32.207 32.500 -0.077 0.000 0.724 137 K HN 0.403 nan 8.250 nan 0.000 0.446 138 L N 0.745 121.904 121.223 -0.106 0.000 2.109 138 L HA -0.094 4.249 4.340 0.004 0.000 0.207 138 L C 1.905 178.729 176.870 -0.076 0.000 1.086 138 L CA 1.354 56.095 54.840 -0.165 0.000 0.760 138 L CB -0.171 41.722 42.059 -0.277 0.000 0.910 138 L HN -0.138 nan 8.230 nan 0.000 0.437 139 V N 0.259 120.216 119.914 0.071 0.000 2.407 139 V HA -0.267 3.856 4.120 0.004 0.000 0.248 139 V C 2.809 178.945 176.094 0.070 0.000 1.055 139 V CA 1.492 63.900 62.300 0.180 0.000 1.049 139 V CB -1.364 30.629 31.823 0.284 0.000 0.662 139 V HN 0.591 nan 8.190 nan 0.000 0.455 140 A N -0.208 122.627 122.820 0.025 0.000 2.024 140 A HA -0.154 4.169 4.320 0.004 0.000 0.220 140 A C 2.370 179.907 177.584 -0.079 0.000 1.164 140 A CA 1.945 53.974 52.037 -0.013 0.000 0.643 140 A CB -0.574 18.418 19.000 -0.015 0.000 0.806 140 A HN 0.369 nan 8.150 nan 0.000 0.451 141 V N -0.489 119.347 119.914 -0.130 0.000 2.343 141 V HA -0.220 3.902 4.120 0.004 0.000 0.247 141 V C 2.545 178.511 176.094 -0.213 0.000 1.051 141 V CA 1.977 64.166 62.300 -0.184 0.000 1.036 141 V CB -0.745 30.921 31.823 -0.261 0.000 0.654 141 V HN 0.390 nan 8.190 nan 0.000 0.451 142 V N -0.450 119.305 119.914 -0.266 0.000 2.358 142 V HA -0.300 3.822 4.120 0.004 0.000 0.246 142 V C 2.437 178.334 176.094 -0.328 0.000 1.047 142 V CA 1.905 64.002 62.300 -0.338 0.000 1.035 142 V CB -0.777 30.743 31.823 -0.505 0.000 0.658 142 V HN 0.566 nan 8.190 nan 0.000 0.452 143 Q N 0.017 119.668 119.800 -0.249 0.000 2.181 143 Q HA -0.174 4.168 4.340 0.004 0.000 0.205 143 Q C 2.337 178.277 176.000 -0.100 0.000 0.980 143 Q CA 1.674 57.388 55.803 -0.148 0.000 0.862 143 Q CB -0.420 28.303 28.738 -0.025 0.000 0.905 143 Q HN 0.681 nan 8.270 nan 0.000 0.429 144 A N 0.565 123.329 122.820 -0.094 0.000 2.125 144 A HA -0.012 4.310 4.320 0.004 0.000 0.219 144 A C 2.008 179.554 177.584 -0.063 0.000 1.156 144 A CA 1.370 53.368 52.037 -0.065 0.000 0.671 144 A CB -0.298 18.665 19.000 -0.063 0.000 0.794 144 A HN 0.364 nan 8.150 nan 0.000 0.459 145 A N -1.234 121.532 122.820 -0.089 0.000 2.308 145 A HA 0.558 4.880 4.320 0.004 0.000 0.217 145 A C 0.806 178.351 177.584 -0.065 0.000 1.216 145 A CA -0.086 51.910 52.037 -0.069 0.000 0.864 145 A CB -0.070 18.889 19.000 -0.068 0.000 0.902 145 A HN 0.399 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.175 121.223 -0.080 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 146 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502