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 2r4x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGVSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV 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 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.225 58.200 0.043 0.000 1.107 2 S CB 0.000 63.296 63.200 0.159 0.000 0.593 3 V N 1.348 121.180 119.914 -0.136 0.000 2.568 3 V HA -0.099 4.018 4.120 -0.004 0.000 0.253 3 V C 1.657 177.546 176.094 -0.341 0.000 1.072 3 V CA 1.862 63.981 62.300 -0.303 0.000 1.084 3 V CB -1.143 30.404 31.823 -0.460 0.000 0.676 3 V HN 0.833 nan 8.190 nan 0.000 0.469 4 Y N 0.075 120.344 120.300 -0.052 0.000 2.373 4 Y HA -0.066 4.481 4.550 -0.006 0.000 0.293 4 Y C 2.463 178.335 175.900 -0.047 0.000 1.129 4 Y CA 1.367 59.439 58.100 -0.047 0.000 1.226 4 Y CB -0.375 38.063 38.460 -0.037 0.000 1.000 4 Y HN 0.325 nan 8.280 nan 0.000 0.549 5 D N -0.169 120.284 120.400 0.087 0.000 2.162 5 D HA -0.056 4.581 4.640 -0.004 0.000 0.203 5 D C 2.252 178.543 176.300 -0.015 0.000 0.967 5 D CA 1.146 55.166 54.000 0.034 0.000 0.840 5 D CB -0.284 40.532 40.800 0.027 0.000 0.972 5 D HN 0.331 nan 8.370 nan 0.000 0.482 6 A N 1.447 124.238 122.820 -0.048 0.000 1.877 6 A HA -0.052 4.266 4.320 -0.004 0.000 0.216 6 A C 2.346 179.875 177.584 -0.093 0.000 1.186 6 A CA 2.088 54.078 52.037 -0.078 0.000 0.620 6 A CB -0.685 18.249 19.000 -0.110 0.000 0.822 6 A HN 0.222 nan 8.150 nan 0.000 0.443 7 A N -0.127 122.629 122.820 -0.107 0.000 1.940 7 A HA 0.143 4.461 4.320 -0.004 0.000 0.219 7 A C 2.415 179.957 177.584 -0.070 0.000 1.176 7 A CA 1.982 53.954 52.037 -0.108 0.000 0.631 7 A CB -0.936 17.998 19.000 -0.111 0.000 0.814 7 A HN 1.135 nan 8.150 nan 0.000 0.446 8 A N -1.124 121.672 122.820 -0.040 0.000 2.125 8 A HA -0.121 4.197 4.320 -0.004 0.000 0.219 8 A C 1.862 179.423 177.584 -0.039 0.000 1.156 8 A CA 1.418 53.439 52.037 -0.027 0.000 0.671 8 A CB -0.308 18.689 19.000 -0.006 0.000 0.794 8 A HN 0.491 nan 8.150 nan 0.000 0.459 9 Q N -0.378 119.392 119.800 -0.051 0.000 2.472 9 Q HA 0.124 4.462 4.340 -0.004 0.000 0.208 9 Q C 0.238 176.197 176.000 -0.067 0.000 0.958 9 Q CA 0.367 56.138 55.803 -0.053 0.000 0.932 9 Q CB -0.327 28.378 28.738 -0.055 0.000 1.007 9 Q HN 0.647 nan 8.270 nan 0.000 0.508 10 L N 3.011 124.186 121.223 -0.079 0.000 2.384 10 L HA 0.091 4.428 4.340 -0.004 0.000 0.258 10 L C 0.804 177.630 176.870 -0.074 0.000 1.266 10 L CA -0.378 54.405 54.840 -0.095 0.000 1.162 10 L CB -0.627 41.362 42.059 -0.117 0.000 1.375 10 L HN 0.048 nan 8.230 nan 0.000 0.420 11 T N -1.818 112.698 114.554 -0.064 0.000 2.667 11 T HA 0.236 4.583 4.350 -0.004 0.000 0.305 11 T C 1.498 176.168 174.700 -0.050 0.000 1.022 11 T CA 0.004 62.074 62.100 -0.050 0.000 0.995 11 T CB 1.369 70.210 68.868 -0.043 0.000 1.026 11 T HN 0.417 nan 8.240 nan 0.000 0.527 12 A N 0.532 123.330 122.820 -0.036 0.000 1.883 12 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 12 A C 2.144 179.710 177.584 -0.030 0.000 1.186 12 A CA 1.790 53.810 52.037 -0.029 0.000 0.624 12 A CB -1.060 17.928 19.000 -0.018 0.000 0.822 12 A HN 0.925 nan 8.150 nan 0.000 0.444 13 D N -0.470 119.910 120.400 -0.033 0.000 2.183 13 D HA -0.060 4.578 4.640 -0.004 0.000 0.203 13 D C 2.079 178.346 176.300 -0.054 0.000 0.969 13 D CA 1.211 55.190 54.000 -0.035 0.000 0.842 13 D CB -0.143 40.634 40.800 -0.038 0.000 0.957 13 D HN 0.230 nan 8.370 nan 0.000 0.484 14 V N 1.510 121.381 119.914 -0.071 0.000 2.343 14 V HA -0.224 3.894 4.120 -0.004 0.000 0.247 14 V C 2.387 178.413 176.094 -0.113 0.000 1.051 14 V CA 1.475 63.715 62.300 -0.101 0.000 1.036 14 V CB -0.287 31.471 31.823 -0.109 0.000 0.654 14 V HN 0.155 nan 8.190 nan 0.000 0.451 15 K N 0.024 120.367 120.400 -0.094 0.000 2.057 15 K HA -0.230 4.088 4.320 -0.004 0.000 0.207 15 K C 2.258 178.829 176.600 -0.050 0.000 1.049 15 K CA 1.458 57.688 56.287 -0.094 0.000 0.931 15 K CB -0.210 32.248 32.500 -0.070 0.000 0.714 15 K HN 0.202 nan 8.250 nan 0.000 0.440 16 K N 1.690 122.081 120.400 -0.015 0.000 2.026 16 K HA -0.152 4.165 4.320 -0.004 0.000 0.208 16 K C 1.508 178.157 176.600 0.083 0.000 1.048 16 K CA 1.795 58.101 56.287 0.033 0.000 0.929 16 K CB -0.228 32.294 32.500 0.037 0.000 0.713 16 K HN 0.032 nan 8.250 nan 0.000 0.439 17 D N 0.143 120.584 120.400 0.067 0.000 2.178 17 D HA -0.129 4.509 4.640 -0.004 0.000 0.201 17 D C 1.911 178.340 176.300 0.215 0.000 0.980 17 D CA 0.895 55.010 54.000 0.191 0.000 0.842 17 D CB -0.059 40.721 40.800 -0.034 0.000 0.948 17 D HN 0.200 nan 8.370 nan 0.000 0.472 18 L N 0.358 121.575 121.223 -0.010 0.000 2.017 18 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 18 L C 2.629 179.543 176.870 0.073 0.000 1.073 18 L CA 1.188 55.927 54.840 -0.168 0.000 0.745 18 L CB -0.177 41.623 42.059 -0.432 0.000 0.894 18 L HN -0.051 nan 8.230 nan 0.000 0.432 19 R N -0.263 120.281 120.500 0.075 0.000 2.075 19 R HA -0.144 4.194 4.340 -0.004 0.000 0.232 19 R C 1.938 178.350 176.300 0.187 0.000 1.126 19 R CA 1.451 57.644 56.100 0.154 0.000 0.963 19 R CB -0.405 29.956 30.300 0.101 0.000 0.858 19 R HN 0.364 nan 8.270 nan 0.000 0.435 20 D N 0.341 120.841 120.400 0.167 0.000 2.123 20 D HA -0.136 4.502 4.640 -0.004 0.000 0.196 20 D C 2.083 178.392 176.300 0.015 0.000 0.992 20 D CA 1.960 56.054 54.000 0.156 0.000 0.833 20 D CB -0.219 40.735 40.800 0.258 0.000 0.954 20 D HN 0.233 nan 8.370 nan 0.000 0.455 21 S N -0.312 115.299 115.700 -0.149 0.000 2.371 21 S HA -0.136 4.331 4.470 -0.004 0.000 0.224 21 S C 2.054 176.515 174.600 -0.231 0.000 1.029 21 S CA 0.318 58.066 58.200 -0.754 0.000 0.978 21 S CB -0.997 61.772 63.200 -0.718 0.000 0.833 21 S HN 0.509 nan 8.310 nan 0.000 0.466 22 W N 2.910 124.209 121.300 -0.001 0.000 2.374 22 W HA -0.090 4.568 4.660 -0.003 0.000 0.288 22 W C 2.069 178.581 176.519 -0.012 0.000 1.218 22 W CA 1.600 58.988 57.345 0.072 0.000 1.245 22 W CB -0.207 29.375 29.460 0.203 0.000 1.126 22 W HN 0.384 nan 8.180 nan 0.000 0.545 23 K N 0.290 120.676 120.400 -0.024 0.000 2.160 23 K HA -0.207 4.110 4.320 -0.004 0.000 0.206 23 K C 1.669 178.156 176.600 -0.188 0.000 1.047 23 K CA 1.851 58.080 56.287 -0.097 0.000 0.930 23 K CB -0.162 32.353 32.500 0.025 0.000 0.720 23 K HN 0.084 nan 8.250 nan 0.000 0.450 24 V N 0.877 120.694 119.914 -0.163 0.000 2.492 24 V HA -0.152 3.966 4.120 -0.004 0.000 0.241 24 V C 2.225 178.161 176.094 -0.263 0.000 1.041 24 V CA 0.760 62.988 62.300 -0.120 0.000 1.057 24 V CB -0.175 31.716 31.823 0.114 0.000 0.711 24 V HN 0.247 nan 8.190 nan 0.000 0.468 25 I N 1.617 121.969 120.570 -0.362 0.000 2.226 25 I HA -0.144 4.024 4.170 -0.004 0.000 0.245 25 I C 2.478 178.146 176.117 -0.748 0.000 1.100 25 I CA 2.136 63.163 61.300 -0.455 0.000 1.374 25 I CB -1.735 36.026 38.000 -0.399 0.000 1.057 25 I HN 0.420 nan 8.210 nan 0.000 0.413 26 G N -0.447 107.546 108.800 -1.345 0.000 2.776 26 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.209 26 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.209 26 G C 1.669 176.119 174.900 -0.750 0.000 1.145 26 G CA 0.466 44.583 45.100 -1.639 0.000 0.791 26 G HN 0.358 nan 8.290 nan 0.000 0.530 27 S N -0.014 115.377 115.700 -0.514 0.000 2.402 27 S HA -0.050 4.418 4.470 -0.004 0.000 0.229 27 S C 0.914 175.380 174.600 -0.225 0.000 1.021 27 S CA 0.918 58.943 58.200 -0.292 0.000 0.974 27 S CB 0.082 63.158 63.200 -0.208 0.000 0.800 27 S HN 0.449 nan 8.310 nan 0.000 0.484 28 D N 0.569 120.824 120.400 -0.242 0.000 2.517 28 D HA 0.282 4.920 4.640 -0.004 0.000 0.301 28 D C 0.642 176.831 176.300 -0.185 0.000 1.202 28 D CA -0.233 53.665 54.000 -0.170 0.000 0.910 28 D CB 0.169 40.890 40.800 -0.132 0.000 1.021 28 D HN -0.033 nan 8.370 nan 0.000 0.499 29 K N 0.949 121.232 120.400 -0.195 0.000 2.063 29 K HA -0.197 4.120 4.320 -0.004 0.000 0.208 29 K C 1.728 178.272 176.600 -0.093 0.000 1.048 29 K CA 1.050 57.230 56.287 -0.180 0.000 0.928 29 K CB 0.280 32.644 32.500 -0.227 0.000 0.713 29 K HN 0.207 nan 8.250 nan 0.000 0.442 30 K N 0.487 120.856 120.400 -0.053 0.000 2.001 30 K HA -0.121 4.196 4.320 -0.004 0.000 0.208 30 K C 2.262 178.836 176.600 -0.044 0.000 1.048 30 K CA 1.623 57.896 56.287 -0.023 0.000 0.932 30 K CB -0.348 32.151 32.500 -0.003 0.000 0.715 30 K HN 0.203 nan 8.250 nan 0.000 0.437 31 G N 0.542 109.307 108.800 -0.059 0.000 2.421 31 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.216 31 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.216 31 G C 1.110 175.962 174.900 -0.081 0.000 1.171 31 G CA 1.236 46.298 45.100 -0.063 0.000 0.775 31 G HN 0.452 nan 8.290 nan 0.000 0.543 32 N N 0.383 119.018 118.700 -0.108 0.000 2.270 32 N HA -0.003 4.735 4.740 -0.004 0.000 0.181 32 N C 2.347 177.786 175.510 -0.118 0.000 1.016 32 N CA 0.465 53.439 53.050 -0.127 0.000 0.870 32 N CB -0.097 38.286 38.487 -0.173 0.000 0.979 32 N HN 0.342 nan 8.380 nan 0.000 0.431 33 G N 0.875 109.616 108.800 -0.098 0.000 2.404 33 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.215 33 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.215 33 G C 1.561 176.409 174.900 -0.087 0.000 1.174 33 G CA 0.446 45.498 45.100 -0.081 0.000 0.780 33 G HN 0.098 nan 8.290 nan 0.000 0.537 34 V N 1.505 121.378 119.914 -0.068 0.000 2.427 34 V HA -0.084 4.033 4.120 -0.004 0.000 0.248 34 V C 3.286 179.329 176.094 -0.085 0.000 1.051 34 V CA 1.837 64.099 62.300 -0.062 0.000 1.048 34 V CB -0.607 31.195 31.823 -0.034 0.000 0.666 34 V HN 0.471 nan 8.190 nan 0.000 0.456 35 A N -0.432 122.334 122.820 -0.089 0.000 1.933 35 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 35 A C 2.131 179.638 177.584 -0.130 0.000 1.175 35 A CA 1.691 53.671 52.037 -0.095 0.000 0.628 35 A CB -0.494 18.451 19.000 -0.091 0.000 0.814 35 A HN 0.411 nan 8.150 nan 0.000 0.444 36 L N -0.827 120.305 121.223 -0.152 0.000 1.994 36 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 36 L C 2.616 179.324 176.870 -0.270 0.000 1.071 36 L CA 1.867 56.593 54.840 -0.191 0.000 0.745 36 L CB -0.574 41.376 42.059 -0.182 0.000 0.892 36 L HN 0.305 nan 8.230 nan 0.000 0.431 37 M N -1.084 118.334 119.600 -0.304 0.000 2.117 37 M HA -0.135 4.343 4.480 -0.004 0.000 0.262 37 M C 2.324 178.261 176.300 -0.604 0.000 1.065 37 M CA 2.109 57.083 55.300 -0.543 0.000 1.114 37 M CB -1.888 30.479 32.600 -0.388 0.000 1.361 37 M HN 0.508 nan 8.290 nan 0.000 0.408 38 T N -2.688 111.725 114.554 -0.234 0.000 2.821 38 T HA -0.087 4.260 4.350 -0.004 0.000 0.267 38 T C 1.781 176.425 174.700 -0.093 0.000 1.046 38 T CA 1.892 63.955 62.100 -0.063 0.000 1.139 38 T CB -0.869 67.993 68.868 -0.010 0.000 0.871 38 T HN 0.282 nan 8.240 nan 0.000 0.454 39 T N 2.137 116.601 114.554 -0.149 0.000 2.857 39 T HA 0.099 4.447 4.350 -0.004 0.000 0.266 39 T C 1.773 176.386 174.700 -0.145 0.000 1.048 39 T CA 1.014 63.045 62.100 -0.115 0.000 1.139 39 T CB -0.466 68.334 68.868 -0.113 0.000 0.874 39 T HN 0.259 nan 8.240 nan 0.000 0.455 40 L N 0.793 121.844 121.223 -0.288 0.000 2.012 40 L HA -0.023 4.315 4.340 -0.004 0.000 0.210 40 L C 1.836 178.608 176.870 -0.163 0.000 1.073 40 L CA 1.904 56.561 54.840 -0.305 0.000 0.748 40 L CB -0.847 40.886 42.059 -0.544 0.000 0.891 40 L HN 0.136 nan 8.230 nan 0.000 0.431 41 F N 0.009 119.923 119.950 -0.059 0.000 2.293 41 F HA 0.001 4.525 4.527 -0.005 0.000 0.300 41 F C 2.495 178.284 175.800 -0.018 0.000 1.086 41 F CA 0.731 58.709 58.000 -0.036 0.000 1.375 41 F CB -1.617 37.342 39.000 -0.069 0.000 1.045 41 F HN 0.221 nan 8.300 nan 0.000 0.516 42 A N -0.128 122.770 122.820 0.131 0.000 1.898 42 A HA -0.091 4.227 4.320 -0.004 0.000 0.214 42 A C 1.773 179.388 177.584 0.051 0.000 1.183 42 A CA 1.677 53.759 52.037 0.075 0.000 0.622 42 A CB -0.595 18.427 19.000 0.037 0.000 0.824 42 A HN 0.214 nan 8.150 nan 0.000 0.444 43 D N -0.370 120.049 120.400 0.031 0.000 2.305 43 D HA 0.040 4.677 4.640 -0.004 0.000 0.206 43 D C -0.312 176.014 176.300 0.043 0.000 0.974 43 D CA 0.712 54.727 54.000 0.024 0.000 0.871 43 D CB -0.126 40.674 40.800 0.000 0.000 0.947 43 D HN 0.470 nan 8.370 nan 0.000 0.516 44 N N 0.572 119.314 118.700 0.071 0.000 2.733 44 N HA 0.090 4.828 4.740 -0.004 0.000 0.271 44 N C 0.735 176.336 175.510 0.151 0.000 1.720 44 N CA -0.193 52.916 53.050 0.099 0.000 0.803 44 N CB 1.215 39.761 38.487 0.098 0.000 1.208 44 N HN -0.207 nan 8.380 nan 0.000 0.498 45 Q N 0.867 120.739 119.800 0.119 0.000 2.217 45 Q HA -0.238 4.100 4.340 -0.004 0.000 0.209 45 Q C 1.614 177.678 176.000 0.107 0.000 0.988 45 Q CA 1.358 57.228 55.803 0.112 0.000 0.878 45 Q CB 0.126 28.901 28.738 0.062 0.000 0.909 45 Q HN 0.711 nan 8.270 nan 0.000 0.424 46 E N 0.050 120.309 120.200 0.098 0.000 2.267 46 E HA -0.155 4.192 4.350 -0.004 0.000 0.197 46 E C 1.538 178.198 176.600 0.100 0.000 0.998 46 E CA 1.706 58.149 56.400 0.072 0.000 0.830 46 E CB -0.500 29.242 29.700 0.070 0.000 0.751 46 E HN 0.403 nan 8.360 nan 0.000 0.491 47 T N -1.094 113.604 114.554 0.241 0.000 3.067 47 T HA 0.127 4.474 4.350 -0.004 0.000 0.261 47 T C 2.106 177.110 174.700 0.506 0.000 1.110 47 T CA 0.238 62.602 62.100 0.441 0.000 1.113 47 T CB -0.435 68.762 68.868 0.548 0.000 0.917 47 T HN 0.138 nan 8.240 nan 0.000 0.499 48 I N 1.822 122.573 120.570 0.301 0.000 2.423 48 I HA -0.068 4.099 4.170 -0.004 0.000 0.254 48 I C 2.900 179.076 176.117 0.099 0.000 1.151 48 I CA 1.276 62.646 61.300 0.116 0.000 1.421 48 I CB -0.842 37.091 38.000 -0.111 0.000 1.079 48 I HN 0.448 nan 8.210 nan 0.000 0.431 49 G N 0.154 108.939 108.800 -0.025 0.000 2.462 49 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.220 49 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.220 49 G C 1.299 176.119 174.900 -0.133 0.000 1.121 49 G CA 0.506 45.525 45.100 -0.134 0.000 0.758 49 G HN 0.341 nan 8.290 nan 0.000 0.559 50 Y N -0.855 119.451 120.300 0.010 0.000 2.516 50 Y HA 0.257 4.804 4.550 -0.004 0.000 0.291 50 Y C 1.173 176.854 175.900 -0.365 0.000 1.131 50 Y CA -0.169 57.813 58.100 -0.197 0.000 1.281 50 Y CB -0.026 38.241 38.460 -0.322 0.000 1.013 50 Y HN 0.187 nan 8.280 nan 0.000 0.554 51 F N -0.554 119.491 119.950 0.158 0.000 2.750 51 F HA 0.232 4.757 4.527 -0.004 0.000 0.297 51 F C 1.406 177.204 175.800 -0.003 0.000 1.138 51 F CA -0.671 57.380 58.000 0.085 0.000 1.346 51 F CB -0.136 38.906 39.000 0.070 0.000 0.965 51 F HN -0.154 nan 8.300 nan 0.000 0.514 52 K N 0.536 120.996 120.400 0.099 0.000 2.089 52 K HA -0.272 4.046 4.320 -0.004 0.000 0.210 52 K C 2.193 178.824 176.600 0.052 0.000 1.048 52 K CA 1.608 57.922 56.287 0.044 0.000 0.926 52 K CB -0.190 32.319 32.500 0.015 0.000 0.714 52 K HN 0.239 nan 8.250 nan 0.000 0.448 53 R N 0.838 121.379 120.500 0.069 0.000 2.170 53 R HA -0.161 4.176 4.340 -0.004 0.000 0.242 53 R C 1.687 178.032 176.300 0.075 0.000 1.145 53 R CA 1.112 57.251 56.100 0.065 0.000 0.984 53 R CB -0.089 30.253 30.300 0.069 0.000 0.869 53 R HN 0.064 nan 8.270 nan 0.000 0.455 54 L N -0.313 120.975 121.223 0.107 0.000 2.376 54 L HA 0.133 4.471 4.340 -0.004 0.000 0.219 54 L C 1.516 178.403 176.870 0.030 0.000 1.133 54 L CA 1.544 56.435 54.840 0.086 0.000 0.816 54 L CB -0.526 41.603 42.059 0.117 0.000 0.933 54 L HN 0.522 nan 8.230 nan 0.000 0.449 55 G N -0.664 108.144 108.800 0.012 0.000 2.498 55 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.245 55 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.245 55 G C -0.202 174.675 174.900 -0.040 0.000 1.204 55 G CA -0.006 45.088 45.100 -0.009 0.000 0.933 55 G HN 0.209 nan 8.290 nan 0.000 0.574 56 D N 0.767 121.146 120.400 -0.035 0.000 2.416 56 D HA 0.369 5.007 4.640 -0.004 0.000 0.240 56 D C 1.538 177.801 176.300 -0.061 0.000 1.250 56 D CA 0.542 54.513 54.000 -0.049 0.000 0.967 56 D CB 0.829 41.612 40.800 -0.029 0.000 1.059 56 D HN 0.420 nan 8.370 nan 0.000 0.512 57 V N 3.254 123.095 119.914 -0.122 0.000 2.913 57 V HA -0.191 3.926 4.120 -0.004 0.000 0.260 57 V C 2.191 178.252 176.094 -0.055 0.000 1.098 57 V CA 2.023 64.234 62.300 -0.148 0.000 1.121 57 V CB -0.337 31.204 31.823 -0.470 0.000 0.714 57 V HN 0.669 nan 8.190 nan 0.000 0.487 58 S N -1.332 114.340 115.700 -0.048 0.000 2.515 58 S HA -0.152 4.315 4.470 -0.004 0.000 0.231 58 S C 1.712 176.312 174.600 0.000 0.000 0.987 58 S CA 0.494 58.688 58.200 -0.010 0.000 0.936 58 S CB -0.229 62.962 63.200 -0.015 0.000 0.766 58 S HN 0.579 nan 8.310 nan 0.000 0.528 59 Q N 1.320 121.117 119.800 -0.005 0.000 2.291 59 Q HA 0.135 4.473 4.340 -0.004 0.000 0.205 59 Q C 1.788 177.793 176.000 0.008 0.000 0.970 59 Q CA 0.879 56.683 55.803 0.000 0.000 0.876 59 Q CB -1.138 27.599 28.738 -0.002 0.000 0.935 59 Q HN 0.735 nan 8.270 nan 0.000 0.455 60 G N 1.145 109.956 108.800 0.018 0.000 2.583 60 G HA2 -0.456 3.502 3.960 -0.004 0.000 0.292 60 G HA3 -0.456 3.502 3.960 -0.004 0.000 0.292 60 G C 0.798 175.708 174.900 0.017 0.000 1.203 60 G CA 0.658 45.772 45.100 0.023 0.000 0.987 60 G HN 0.369 nan 8.290 nan 0.000 0.554 61 M N 1.268 120.873 119.600 0.008 0.000 2.260 61 M HA 0.094 4.571 4.480 -0.004 0.000 0.261 61 M C 2.675 178.980 176.300 0.009 0.000 1.066 61 M CA 2.966 58.269 55.300 0.006 0.000 1.082 61 M CB -0.703 31.896 32.600 -0.001 0.000 1.388 61 M HN 1.352 nan 8.290 nan 0.000 0.419 62 A N -0.396 122.429 122.820 0.007 0.000 2.066 62 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 62 A C 1.238 178.828 177.584 0.010 0.000 1.157 62 A CA 0.757 52.798 52.037 0.007 0.000 0.670 62 A CB -0.843 18.159 19.000 0.004 0.000 0.804 62 A HN 0.590 nan 8.150 nan 0.000 0.453 63 N N 0.933 119.641 118.700 0.013 0.000 2.402 63 N HA 0.025 4.762 4.740 -0.004 0.000 0.252 63 N C -0.393 175.131 175.510 0.024 0.000 1.118 63 N CA -0.090 52.970 53.050 0.016 0.000 0.945 63 N CB 0.545 39.041 38.487 0.016 0.000 1.147 63 N HN 0.166 nan 8.380 nan 0.000 0.495 64 D N 3.587 124.001 120.400 0.023 0.000 2.123 64 D HA -0.180 4.458 4.640 -0.004 0.000 0.196 64 D C 1.251 177.573 176.300 0.037 0.000 0.992 64 D CA 1.559 55.575 54.000 0.027 0.000 0.833 64 D CB 0.371 41.184 40.800 0.023 0.000 0.954 64 D HN 0.611 nan 8.370 nan 0.000 0.455 65 K N 0.037 120.462 120.400 0.042 0.000 2.057 65 K HA -0.105 4.212 4.320 -0.004 0.000 0.207 65 K C 2.108 178.752 176.600 0.072 0.000 1.049 65 K CA 0.380 56.702 56.287 0.058 0.000 0.931 65 K CB -0.211 32.326 32.500 0.061 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.440 66 L N 1.592 122.853 121.223 0.064 0.000 2.046 66 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 66 L C 2.289 179.194 176.870 0.058 0.000 1.077 66 L CA 1.633 56.515 54.840 0.070 0.000 0.747 66 L CB -0.333 41.763 42.059 0.062 0.000 0.896 66 L HN 0.019 nan 8.230 nan 0.000 0.432 67 R N -0.827 119.701 120.500 0.047 0.000 2.092 67 R HA -0.093 4.244 4.340 -0.004 0.000 0.231 67 R C 2.185 178.518 176.300 0.055 0.000 1.119 67 R CA 1.160 57.284 56.100 0.040 0.000 0.970 67 R CB -0.668 29.651 30.300 0.032 0.000 0.864 67 R HN 0.574 nan 8.270 nan 0.000 0.440 68 G N -0.123 108.713 108.800 0.061 0.000 2.459 68 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.217 68 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.217 68 G C 1.362 176.315 174.900 0.090 0.000 1.183 68 G CA 0.945 46.087 45.100 0.070 0.000 0.776 68 G HN 0.207 nan 8.290 nan 0.000 0.552 69 V N 1.040 121.014 119.914 0.101 0.000 2.343 69 V HA -0.183 3.934 4.120 -0.004 0.000 0.247 69 V C 3.140 179.292 176.094 0.096 0.000 1.051 69 V CA 2.193 64.567 62.300 0.123 0.000 1.036 69 V CB -0.587 31.337 31.823 0.168 0.000 0.654 69 V HN 0.365 nan 8.190 nan 0.000 0.451 70 S N 0.083 115.819 115.700 0.060 0.000 2.353 70 S HA -0.181 4.287 4.470 -0.004 0.000 0.222 70 S C 1.884 176.514 174.600 0.049 0.000 1.035 70 S CA 1.950 60.165 58.200 0.024 0.000 1.025 70 S CB -0.386 62.815 63.200 0.001 0.000 0.902 70 S HN 0.506 nan 8.310 nan 0.000 0.440 71 I N 1.260 121.879 120.570 0.083 0.000 2.179 71 I HA -0.190 3.978 4.170 -0.004 0.000 0.242 71 I C 2.517 178.779 176.117 0.240 0.000 1.088 71 I CA 1.236 62.621 61.300 0.142 0.000 1.357 71 I CB -0.857 37.243 38.000 0.166 0.000 1.051 71 I HN 0.274 nan 8.210 nan 0.000 0.409 72 T N 1.364 116.042 114.554 0.208 0.000 2.759 72 T HA -0.198 4.149 4.350 -0.004 0.000 0.269 72 T C 1.943 176.756 174.700 0.187 0.000 1.042 72 T CA 1.283 63.521 62.100 0.230 0.000 1.140 72 T CB -0.371 68.592 68.868 0.159 0.000 0.864 72 T HN 0.325 nan 8.240 nan 0.000 0.455 73 L N 0.342 121.632 121.223 0.111 0.000 2.046 73 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 73 L C 2.274 179.137 176.870 -0.012 0.000 1.077 73 L CA 1.355 56.215 54.840 0.032 0.000 0.747 73 L CB -0.331 41.738 42.059 0.017 0.000 0.896 73 L HN 0.173 nan 8.230 nan 0.000 0.432 74 M N -1.315 118.302 119.600 0.028 0.000 2.229 74 M HA -0.198 4.279 4.480 -0.004 0.000 0.264 74 M C 2.105 178.384 176.300 -0.034 0.000 1.063 74 M CA 1.600 56.921 55.300 0.035 0.000 1.114 74 M CB -1.145 31.440 32.600 -0.024 0.000 1.387 74 M HN 0.298 nan 8.290 nan 0.000 0.420 75 Y N 0.050 120.385 120.300 0.058 0.000 2.561 75 Y HA 0.038 4.586 4.550 -0.003 0.000 0.291 75 Y C 2.410 178.246 175.900 -0.106 0.000 1.141 75 Y CA 0.957 59.078 58.100 0.036 0.000 1.303 75 Y CB -0.634 37.859 38.460 0.055 0.000 1.015 75 Y HN 0.247 nan 8.280 nan 0.000 0.547 76 A N -0.437 122.291 122.820 -0.153 0.000 1.935 76 A HA -0.027 4.291 4.320 -0.004 0.000 0.214 76 A C 2.084 179.081 177.584 -0.978 0.000 1.178 76 A CA 0.877 52.539 52.037 -0.626 0.000 0.640 76 A CB -0.695 17.747 19.000 -0.931 0.000 0.825 76 A HN 0.420 nan 8.150 nan 0.000 0.447 77 L N -0.892 119.967 121.223 -0.607 0.000 2.109 77 L HA -0.186 4.151 4.340 -0.004 0.000 0.207 77 L C 2.803 179.197 176.870 -0.793 0.000 1.086 77 L CA 1.598 56.093 54.840 -0.576 0.000 0.760 77 L CB -0.493 41.322 42.059 -0.406 0.000 0.910 77 L HN 0.477 nan 8.230 nan 0.000 0.437 78 Q N 0.864 120.298 119.800 -0.609 0.000 2.096 78 Q HA -0.248 4.090 4.340 -0.004 0.000 0.204 78 Q C 2.015 177.873 176.000 -0.237 0.000 0.982 78 Q CA 1.949 57.537 55.803 -0.357 0.000 0.850 78 Q CB -0.287 28.502 28.738 0.085 0.000 0.901 78 Q HN 0.325 nan 8.270 nan 0.000 0.422 79 N N -0.635 117.944 118.700 -0.202 0.000 2.069 79 N HA -0.154 4.583 4.740 -0.004 0.000 0.191 79 N C 1.394 176.893 175.510 -0.019 0.000 1.031 79 N CA 1.556 54.555 53.050 -0.086 0.000 0.852 79 N CB -0.337 38.113 38.487 -0.062 0.000 1.018 79 N HN 0.256 nan 8.380 nan 0.000 0.423 80 F N 1.429 121.307 119.950 -0.121 0.000 2.095 80 F HA -0.094 4.429 4.527 -0.006 0.000 0.298 80 F C 2.401 178.076 175.800 -0.208 0.000 1.104 80 F CA 0.353 58.263 58.000 -0.150 0.000 1.232 80 F CB -0.950 37.931 39.000 -0.198 0.000 0.987 80 F HN 0.026 nan 8.300 nan 0.000 0.475 81 I N 0.346 120.834 120.570 -0.135 0.000 2.163 81 I HA -0.280 3.888 4.170 -0.004 0.000 0.243 81 I C 1.971 178.035 176.117 -0.088 0.000 1.085 81 I CA 1.602 62.773 61.300 -0.216 0.000 1.347 81 I CB -1.315 36.415 38.000 -0.451 0.000 1.044 81 I HN 0.108 nan 8.210 nan 0.000 0.408 82 D N 0.424 120.793 120.400 -0.051 0.000 2.263 82 D HA -0.149 4.488 4.640 -0.004 0.000 0.208 82 D C 1.993 178.305 176.300 0.020 0.000 0.971 82 D CA 0.807 54.812 54.000 0.008 0.000 0.867 82 D CB -0.088 40.733 40.800 0.035 0.000 0.929 82 D HN 0.381 nan 8.370 nan 0.000 0.492 83 Q N -0.173 119.645 119.800 0.029 0.000 2.360 83 Q HA 0.152 4.490 4.340 -0.004 0.000 0.202 83 Q C 2.221 178.222 176.000 0.002 0.000 0.915 83 Q CA -0.113 55.711 55.803 0.035 0.000 0.943 83 Q CB 0.157 28.940 28.738 0.076 0.000 1.064 83 Q HN 0.386 nan 8.270 nan 0.000 0.511 84 L N 0.677 121.887 121.223 -0.022 0.000 2.187 84 L HA -0.215 4.123 4.340 -0.004 0.000 0.213 84 L C 1.473 178.325 176.870 -0.031 0.000 1.100 84 L CA 1.072 55.884 54.840 -0.047 0.000 0.765 84 L CB -0.277 41.739 42.059 -0.072 0.000 0.904 84 L HN 0.148 nan 8.230 nan 0.000 0.437 85 D N -0.357 120.036 120.400 -0.013 0.000 2.144 85 D HA -0.104 4.533 4.640 -0.004 0.000 0.200 85 D C 0.970 177.267 176.300 -0.004 0.000 0.978 85 D CA 0.990 54.987 54.000 -0.006 0.000 0.833 85 D CB -0.053 40.749 40.800 0.004 0.000 0.961 85 D HN 0.173 nan 8.370 nan 0.000 0.470 86 N N 0.069 118.769 118.700 -0.000 0.000 2.518 86 N HA 0.133 4.871 4.740 -0.004 0.000 0.254 86 N C -2.154 173.357 175.510 0.001 0.000 0.979 86 N CA -1.850 51.202 53.050 0.004 0.000 0.930 86 N CB 2.231 40.725 38.487 0.012 0.000 1.152 86 N HN -0.276 nan 8.380 nan 0.000 0.505 87 P HA -0.091 nan 4.420 nan 0.000 0.217 87 P C 0.496 177.802 177.300 0.010 0.000 1.148 87 P CA 1.075 64.171 63.100 -0.006 0.000 0.828 87 P CB 0.491 32.193 31.700 0.003 0.000 0.783 88 D N -0.961 119.456 120.400 0.027 0.000 2.178 88 D HA -0.121 4.516 4.640 -0.004 0.000 0.202 88 D C 1.368 177.686 176.300 0.032 0.000 0.974 88 D CA 1.062 55.089 54.000 0.043 0.000 0.841 88 D CB -0.431 40.395 40.800 0.042 0.000 0.953 88 D HN 0.201 nan 8.370 nan 0.000 0.478 89 D N 0.247 120.662 120.400 0.025 0.000 2.162 89 D HA -0.066 4.572 4.640 -0.004 0.000 0.203 89 D C 2.198 178.520 176.300 0.037 0.000 0.967 89 D CA 0.075 54.094 54.000 0.032 0.000 0.840 89 D CB -0.164 40.656 40.800 0.033 0.000 0.972 89 D HN 0.123 nan 8.370 nan 0.000 0.482 90 L N 0.914 122.148 121.223 0.018 0.000 2.012 90 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 90 L C 2.196 179.047 176.870 -0.032 0.000 1.073 90 L CA 1.458 56.299 54.840 0.003 0.000 0.748 90 L CB -0.590 41.436 42.059 -0.054 0.000 0.891 90 L HN -0.148 nan 8.230 nan 0.000 0.431 91 V N -0.015 119.859 119.914 -0.066 0.000 2.287 91 V HA -0.377 3.740 4.120 -0.004 0.000 0.248 91 V C 2.931 178.982 176.094 -0.072 0.000 1.053 91 V CA 1.854 64.077 62.300 -0.127 0.000 1.027 91 V CB -1.094 30.625 31.823 -0.173 0.000 0.646 91 V HN 0.883 nan 8.190 nan 0.000 0.447 92 C N -1.015 118.277 119.300 -0.013 0.000 2.422 92 C HA -0.069 4.388 4.460 -0.004 0.000 0.279 92 C C 2.520 177.524 174.990 0.022 0.000 1.305 92 C CA 0.610 59.630 59.018 0.004 0.000 1.757 92 C CB -1.416 26.335 27.740 0.018 0.000 1.962 92 C HN 0.325 nan 8.230 nan 0.000 0.499 93 V N 1.064 121.023 119.914 0.076 0.000 2.453 93 V HA -0.119 3.999 4.120 -0.004 0.000 0.247 93 V C 2.865 179.149 176.094 0.316 0.000 1.048 93 V CA 2.050 64.455 62.300 0.175 0.000 1.049 93 V CB -0.446 31.554 31.823 0.295 0.000 0.672 93 V HN 0.549 nan 8.190 nan 0.000 0.457 94 V N -0.205 119.830 119.914 0.203 0.000 2.358 94 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 94 V C 2.396 178.538 176.094 0.080 0.000 1.047 94 V CA 1.999 64.368 62.300 0.116 0.000 1.035 94 V CB -0.577 31.124 31.823 -0.203 0.000 0.658 94 V HN 0.604 nan 8.190 nan 0.000 0.452 95 E N 0.040 120.235 120.200 -0.009 0.000 2.110 95 E HA -0.294 4.054 4.350 -0.004 0.000 0.193 95 E C 2.213 178.813 176.600 -0.000 0.000 0.988 95 E CA 1.454 57.835 56.400 -0.032 0.000 0.804 95 E CB -0.132 29.535 29.700 -0.055 0.000 0.745 95 E HN 0.429 nan 8.360 nan 0.000 0.458 96 K N 0.811 121.200 120.400 -0.018 0.000 2.057 96 K HA -0.154 4.163 4.320 -0.004 0.000 0.207 96 K C 1.619 178.160 176.600 -0.097 0.000 1.049 96 K CA 1.359 57.583 56.287 -0.105 0.000 0.931 96 K CB -0.442 31.927 32.500 -0.218 0.000 0.714 96 K HN 0.007 nan 8.250 nan 0.000 0.440 97 F N 0.613 120.642 119.950 0.132 0.000 2.234 97 F HA 0.070 4.598 4.527 0.002 0.000 0.299 97 F C 2.295 178.230 175.800 0.224 0.000 1.087 97 F CA 1.068 59.198 58.000 0.217 0.000 1.340 97 F CB -0.823 38.378 39.000 0.335 0.000 1.031 97 F HN 0.157 nan 8.300 nan 0.000 0.500 98 A N -0.198 122.755 122.820 0.222 0.000 1.902 98 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 98 A C 2.412 180.061 177.584 0.107 0.000 1.181 98 A CA 1.770 53.851 52.037 0.072 0.000 0.623 98 A CB -1.236 17.725 19.000 -0.064 0.000 0.818 98 A HN 0.149 nan 8.150 nan 0.000 0.443 99 V N 1.240 121.193 119.914 0.066 0.000 2.252 99 V HA -0.330 3.787 4.120 -0.004 0.000 0.249 99 V C 2.308 178.424 176.094 0.037 0.000 1.056 99 V CA 2.323 64.641 62.300 0.031 0.000 1.022 99 V CB -0.914 30.907 31.823 -0.002 0.000 0.641 99 V HN 0.588 nan 8.190 nan 0.000 0.445 100 N N -0.863 117.868 118.700 0.051 0.000 2.289 100 N HA -0.151 4.586 4.740 -0.004 0.000 0.184 100 N C 1.692 177.130 175.510 -0.120 0.000 1.016 100 N CA 1.426 54.459 53.050 -0.027 0.000 0.872 100 N CB -0.273 38.197 38.487 -0.029 0.000 0.973 100 N HN 0.656 nan 8.380 nan 0.000 0.433 101 H N 0.284 119.392 119.070 0.063 0.000 2.415 101 H HA 0.215 4.769 4.556 -0.004 0.000 0.297 101 H C 2.101 177.422 175.328 -0.011 0.000 1.048 101 H CA 0.478 56.551 56.048 0.042 0.000 1.365 101 H CB 0.069 29.879 29.762 0.080 0.000 1.421 101 H HN 0.106 nan 8.280 nan 0.000 0.533 102 I N 0.077 120.699 120.570 0.087 0.000 2.163 102 I HA -0.288 3.879 4.170 -0.004 0.000 0.243 102 I C 1.955 178.077 176.117 0.010 0.000 1.085 102 I CA 1.526 62.845 61.300 0.032 0.000 1.347 102 I CB -0.320 37.690 38.000 0.016 0.000 1.044 102 I HN 0.273 nan 8.210 nan 0.000 0.408 103 T N 0.676 115.229 114.554 -0.003 0.000 2.803 103 T HA -0.161 4.186 4.350 -0.004 0.000 0.269 103 T C 1.651 176.340 174.700 -0.018 0.000 1.052 103 T CA 1.151 63.243 62.100 -0.012 0.000 1.136 103 T CB -0.252 68.603 68.868 -0.022 0.000 0.864 103 T HN 0.358 nan 8.240 nan 0.000 0.467 104 R N 0.934 121.411 120.500 -0.039 0.000 2.320 104 R HA 0.183 4.521 4.340 -0.004 0.000 0.211 104 R C 0.202 176.481 176.300 -0.036 0.000 0.931 104 R CA -0.003 56.066 56.100 -0.052 0.000 1.071 104 R CB 0.001 30.227 30.300 -0.123 0.000 1.025 104 R HN 0.381 nan 8.270 nan 0.000 0.495 105 K N 1.099 121.493 120.400 -0.010 0.000 3.096 105 K HA -0.140 4.178 4.320 -0.004 0.000 0.266 105 K C -0.482 176.097 176.600 -0.035 0.000 1.043 105 K CA 0.547 56.841 56.287 0.012 0.000 0.758 105 K CB -0.965 31.573 32.500 0.062 0.000 1.260 105 K HN 0.156 nan 8.250 nan 0.000 0.481 106 I N 1.618 122.146 120.570 -0.071 0.000 2.315 106 I HA 0.072 4.239 4.170 -0.004 0.000 0.291 106 I C 1.372 177.491 176.117 0.003 0.000 1.006 106 I CA -0.146 61.086 61.300 -0.113 0.000 1.265 106 I CB 1.074 39.058 38.000 -0.028 0.000 1.387 106 I HN 0.221 nan 8.210 nan 0.000 0.475 107 S N 4.914 120.625 115.700 0.020 0.000 2.669 107 S HA 0.528 4.995 4.470 -0.004 0.000 0.270 107 S C 1.265 175.901 174.600 0.060 0.000 1.225 107 S CA -0.070 58.153 58.200 0.037 0.000 0.991 107 S CB 1.649 64.879 63.200 0.051 0.000 0.987 107 S HN 0.677 nan 8.310 nan 0.000 0.552 108 A N 1.231 124.069 122.820 0.030 0.000 1.940 108 A HA 0.130 4.447 4.320 -0.004 0.000 0.219 108 A C 2.355 179.998 177.584 0.098 0.000 1.176 108 A CA 1.850 53.908 52.037 0.036 0.000 0.631 108 A CB -1.678 17.317 19.000 -0.008 0.000 0.814 108 A HN 1.336 nan 8.150 nan 0.000 0.446 109 A N -0.573 122.294 122.820 0.079 0.000 1.898 109 A HA -0.109 4.208 4.320 -0.004 0.000 0.216 109 A C 1.965 179.611 177.584 0.103 0.000 1.181 109 A CA 1.961 54.047 52.037 0.082 0.000 0.620 109 A CB -0.426 18.614 19.000 0.067 0.000 0.819 109 A HN 0.543 nan 8.150 nan 0.000 0.442 110 E N -1.007 119.262 120.200 0.115 0.000 2.047 110 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 110 E C 1.635 178.306 176.600 0.118 0.000 0.987 110 E CA 1.234 57.706 56.400 0.121 0.000 0.799 110 E CB -0.369 29.388 29.700 0.096 0.000 0.752 110 E HN 0.557 nan 8.360 nan 0.000 0.449 111 F N 0.197 120.136 119.950 -0.017 0.000 2.161 111 F HA -0.062 4.463 4.527 -0.004 0.000 0.300 111 F C 1.986 177.773 175.800 -0.022 0.000 1.089 111 F CA 1.761 59.736 58.000 -0.042 0.000 1.282 111 F CB -0.428 38.516 39.000 -0.093 0.000 1.010 111 F HN 0.134 nan 8.300 nan 0.000 0.485 112 G N -0.251 108.652 108.800 0.171 0.000 2.625 112 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.214 112 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.214 112 G C 1.579 176.483 174.900 0.006 0.000 1.132 112 G CA 0.334 45.489 45.100 0.090 0.000 0.782 112 G HN 0.331 nan 8.290 nan 0.000 0.538 113 K N -0.681 119.713 120.400 -0.011 0.000 2.442 113 K HA 0.045 4.362 4.320 -0.004 0.000 0.198 113 K C 2.081 178.638 176.600 -0.070 0.000 1.042 113 K CA 0.527 56.804 56.287 -0.016 0.000 0.958 113 K CB -0.071 32.442 32.500 0.022 0.000 0.766 113 K HN 0.260 nan 8.250 nan 0.000 0.474 114 M N 1.198 120.711 119.600 -0.145 0.000 2.557 114 M HA -0.044 4.433 4.480 -0.004 0.000 0.259 114 M C 0.839 177.072 176.300 -0.112 0.000 1.086 114 M CA 1.352 56.543 55.300 -0.181 0.000 1.096 114 M CB -0.330 32.083 32.600 -0.311 0.000 1.424 114 M HN 0.093 nan 8.290 nan 0.000 0.488 115 N N -0.593 118.073 118.700 -0.057 0.000 2.166 115 N HA -0.105 4.632 4.740 -0.004 0.000 0.186 115 N C 1.708 177.207 175.510 -0.019 0.000 1.019 115 N CA 1.179 54.225 53.050 -0.008 0.000 0.856 115 N CB -0.404 38.099 38.487 0.027 0.000 0.993 115 N HN 0.547 nan 8.380 nan 0.000 0.426 116 G N 1.645 110.428 108.800 -0.029 0.000 2.433 116 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.216 116 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.216 116 G C -0.796 174.073 174.900 -0.052 0.000 1.186 116 G CA 0.635 45.718 45.100 -0.028 0.000 0.779 116 G HN 0.269 nan 8.290 nan 0.000 0.543 117 P HA -0.054 nan 4.420 nan 0.000 0.215 117 P C 1.945 179.171 177.300 -0.124 0.000 1.157 117 P CA 0.799 63.831 63.100 -0.113 0.000 0.868 117 P CB -0.069 31.537 31.700 -0.156 0.000 0.788 118 I N -0.454 120.035 120.570 -0.135 0.000 2.226 118 I HA -0.273 3.894 4.170 -0.004 0.000 0.245 118 I C 2.486 178.519 176.117 -0.139 0.000 1.100 118 I CA 1.522 62.709 61.300 -0.189 0.000 1.374 118 I CB -0.477 37.413 38.000 -0.183 0.000 1.057 118 I HN -0.046 nan 8.210 nan 0.000 0.413 119 K N 1.467 121.832 120.400 -0.058 0.000 2.057 119 K HA -0.213 4.104 4.320 -0.004 0.000 0.207 119 K C 2.104 178.694 176.600 -0.017 0.000 1.049 119 K CA 1.502 57.785 56.287 -0.008 0.000 0.931 119 K CB 0.044 32.555 32.500 0.019 0.000 0.714 119 K HN 0.227 nan 8.250 nan 0.000 0.440 120 K N 0.174 120.551 120.400 -0.038 0.000 2.025 120 K HA -0.081 4.237 4.320 -0.004 0.000 0.207 120 K C 2.050 178.621 176.600 -0.048 0.000 1.049 120 K CA 1.369 57.634 56.287 -0.036 0.000 0.933 120 K CB -0.042 32.431 32.500 -0.045 0.000 0.714 120 K HN -0.011 nan 8.250 nan 0.000 0.438 121 V N 1.620 121.484 119.914 -0.083 0.000 2.407 121 V HA -0.218 3.899 4.120 -0.004 0.000 0.248 121 V C 2.182 178.233 176.094 -0.073 0.000 1.055 121 V CA 1.237 63.479 62.300 -0.096 0.000 1.049 121 V CB -0.337 31.398 31.823 -0.147 0.000 0.662 121 V HN 0.209 nan 8.190 nan 0.000 0.455 122 L N 0.570 121.748 121.223 -0.076 0.000 2.017 122 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 122 L C 2.590 179.524 176.870 0.106 0.000 1.073 122 L CA 2.376 57.219 54.840 0.004 0.000 0.745 122 L CB -1.348 40.709 42.059 -0.004 0.000 0.894 122 L HN 0.295 nan 8.230 nan 0.000 0.432 123 A N -1.155 121.700 122.820 0.059 0.000 1.972 123 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 123 A C 2.450 180.041 177.584 0.011 0.000 1.169 123 A CA 1.858 53.923 52.037 0.047 0.000 0.635 123 A CB -0.894 18.124 19.000 0.031 0.000 0.810 123 A HN 0.585 nan 8.150 nan 0.000 0.446 124 S N -0.823 114.875 115.700 -0.003 0.000 2.469 124 S HA -0.065 4.402 4.470 -0.004 0.000 0.238 124 S C 1.201 175.786 174.600 -0.025 0.000 0.998 124 S CA 1.225 59.413 58.200 -0.021 0.000 0.957 124 S CB -0.090 63.090 63.200 -0.033 0.000 0.764 124 S HN 0.393 nan 8.310 nan 0.000 0.514 125 K N 1.457 121.859 120.400 0.005 0.000 2.440 125 K HA 0.304 4.621 4.320 -0.004 0.000 0.206 125 K C 0.054 176.558 176.600 -0.159 0.000 1.025 125 K CA -0.177 56.106 56.287 -0.007 0.000 1.135 125 K CB -0.470 32.108 32.500 0.130 0.000 0.856 125 K HN 0.444 nan 8.250 nan 0.000 0.502 126 N N 0.406 119.015 118.700 -0.152 0.000 2.829 126 N HA -0.178 4.559 4.740 -0.004 0.000 0.250 126 N C -1.156 174.112 175.510 -0.403 0.000 1.090 126 N CA 0.463 53.355 53.050 -0.265 0.000 0.781 126 N CB -1.059 37.226 38.487 -0.337 0.000 1.124 126 N HN 0.081 nan 8.380 nan 0.000 0.559 127 F N 1.205 121.105 119.950 -0.083 0.000 2.388 127 F HA 0.502 5.027 4.527 -0.003 0.000 0.358 127 F C 1.490 177.358 175.800 0.114 0.000 1.122 127 F CA -0.167 57.777 58.000 -0.092 0.000 1.056 127 F CB 1.325 40.155 39.000 -0.284 0.000 1.155 127 F HN -0.072 nan 8.300 nan 0.000 0.461 128 G N 1.886 110.921 108.800 0.392 0.000 2.494 128 G HA2 0.071 4.028 3.960 -0.004 0.000 0.270 128 G HA3 0.071 4.028 3.960 -0.004 0.000 0.270 128 G C 0.442 175.509 174.900 0.278 0.000 1.423 128 G CA -0.374 44.889 45.100 0.272 0.000 1.055 128 G HN 0.530 nan 8.290 nan 0.000 0.536 129 D N -0.708 119.788 120.400 0.161 0.000 2.172 129 D HA -0.156 4.482 4.640 -0.004 0.000 0.196 129 D C 2.156 178.516 176.300 0.099 0.000 0.999 129 D CA 1.326 55.395 54.000 0.116 0.000 0.856 129 D CB 0.021 40.862 40.800 0.069 0.000 0.934 129 D HN 0.507 nan 8.370 nan 0.000 0.453 130 K N -0.401 120.032 120.400 0.056 0.000 2.044 130 K HA -0.230 4.088 4.320 -0.004 0.000 0.210 130 K C 1.871 178.385 176.600 -0.143 0.000 1.049 130 K CA 1.327 57.552 56.287 -0.102 0.000 0.927 130 K CB -0.238 32.112 32.500 -0.249 0.000 0.713 130 K HN 0.239 nan 8.250 nan 0.000 0.443 131 Y N 0.117 120.520 120.300 0.172 0.000 2.243 131 Y HA 0.007 4.555 4.550 -0.005 0.000 0.293 131 Y C 2.457 178.522 175.900 0.276 0.000 1.124 131 Y CA 0.951 59.187 58.100 0.227 0.000 1.159 131 Y CB -0.479 38.141 38.460 0.267 0.000 1.008 131 Y HN 0.191 nan 8.280 nan 0.000 0.527 132 A N 0.543 123.568 122.820 0.341 0.000 1.940 132 A HA -0.263 4.054 4.320 -0.004 0.000 0.219 132 A C 1.888 179.600 177.584 0.214 0.000 1.176 132 A CA 2.209 54.399 52.037 0.254 0.000 0.631 132 A CB -1.003 18.092 19.000 0.159 0.000 0.814 132 A HN 0.636 nan 8.150 nan 0.000 0.446 133 N N -0.205 118.578 118.700 0.139 0.000 2.270 133 N HA 0.012 4.750 4.740 -0.004 0.000 0.181 133 N C 1.948 177.490 175.510 0.052 0.000 1.016 133 N CA 0.805 53.900 53.050 0.075 0.000 0.870 133 N CB -0.216 38.288 38.487 0.029 0.000 0.979 133 N HN 0.502 nan 8.380 nan 0.000 0.431 134 A N 0.531 123.378 122.820 0.046 0.000 1.902 134 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 134 A C 1.617 179.133 177.584 -0.113 0.000 1.181 134 A CA 1.037 53.039 52.037 -0.059 0.000 0.623 134 A CB -0.940 18.009 19.000 -0.085 0.000 0.818 134 A HN 0.418 nan 8.150 nan 0.000 0.443 135 W N -0.315 120.995 121.300 0.017 0.000 2.402 135 W HA 0.040 4.697 4.660 -0.005 0.000 0.286 135 W C 2.692 179.208 176.519 -0.004 0.000 1.221 135 W CA 1.303 58.653 57.345 0.009 0.000 1.257 135 W CB -0.108 29.367 29.460 0.025 0.000 1.120 135 W HN 0.389 nan 8.180 nan 0.000 0.551 136 A N 0.102 123.029 122.820 0.178 0.000 1.969 136 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 136 A C 2.046 179.650 177.584 0.034 0.000 1.169 136 A CA 1.316 53.415 52.037 0.104 0.000 0.635 136 A CB -0.445 18.602 19.000 0.078 0.000 0.810 136 A HN 0.063 nan 8.150 nan 0.000 0.445 137 K N -0.682 119.709 120.400 -0.014 0.000 2.057 137 K HA -0.111 4.207 4.320 -0.004 0.000 0.207 137 K C 1.912 178.449 176.600 -0.106 0.000 1.049 137 K CA 1.279 57.528 56.287 -0.064 0.000 0.931 137 K CB -0.636 31.810 32.500 -0.090 0.000 0.714 137 K HN 0.467 nan 8.250 nan 0.000 0.440 138 L N 1.150 122.285 121.223 -0.147 0.000 2.027 138 L HA -0.128 4.209 4.340 -0.004 0.000 0.206 138 L C 2.115 178.902 176.870 -0.139 0.000 1.074 138 L CA 1.380 56.093 54.840 -0.211 0.000 0.745 138 L CB -0.487 41.378 42.059 -0.324 0.000 0.898 138 L HN -0.162 nan 8.230 nan 0.000 0.433 139 V N 0.343 120.257 119.914 0.001 0.000 2.392 139 V HA -0.297 3.821 4.120 -0.004 0.000 0.249 139 V C 2.829 178.945 176.094 0.036 0.000 1.059 139 V CA 1.550 63.912 62.300 0.104 0.000 1.051 139 V CB -1.577 30.349 31.823 0.171 0.000 0.658 139 V HN 0.614 nan 8.190 nan 0.000 0.455 140 A N -0.169 122.643 122.820 -0.014 0.000 1.972 140 A HA -0.146 4.171 4.320 -0.004 0.000 0.219 140 A C 2.387 179.905 177.584 -0.110 0.000 1.169 140 A CA 1.923 53.934 52.037 -0.044 0.000 0.635 140 A CB -0.597 18.378 19.000 -0.040 0.000 0.810 140 A HN 0.364 nan 8.150 nan 0.000 0.446 141 V N -0.366 119.452 119.914 -0.159 0.000 2.343 141 V HA -0.230 3.887 4.120 -0.004 0.000 0.247 141 V C 2.544 178.482 176.094 -0.261 0.000 1.051 141 V CA 2.044 64.214 62.300 -0.217 0.000 1.036 141 V CB -0.725 30.932 31.823 -0.275 0.000 0.654 141 V HN 0.399 nan 8.190 nan 0.000 0.451 142 V N -0.617 119.120 119.914 -0.295 0.000 2.453 142 V HA -0.272 3.845 4.120 -0.004 0.000 0.247 142 V C 2.398 178.240 176.094 -0.420 0.000 1.048 142 V CA 1.756 63.818 62.300 -0.398 0.000 1.049 142 V CB -0.757 30.771 31.823 -0.490 0.000 0.672 142 V HN 0.553 nan 8.190 nan 0.000 0.457 143 Q N 0.103 119.729 119.800 -0.290 0.000 2.181 143 Q HA -0.169 4.168 4.340 -0.004 0.000 0.205 143 Q C 2.366 178.267 176.000 -0.166 0.000 0.980 143 Q CA 1.680 57.358 55.803 -0.207 0.000 0.862 143 Q CB -0.406 28.298 28.738 -0.057 0.000 0.905 143 Q HN 0.679 nan 8.270 nan 0.000 0.429 144 A N 0.592 123.318 122.820 -0.156 0.000 2.070 144 A HA -0.023 4.294 4.320 -0.004 0.000 0.220 144 A C 2.018 179.518 177.584 -0.139 0.000 1.159 144 A CA 1.412 53.373 52.037 -0.127 0.000 0.656 144 A CB -0.300 18.622 19.000 -0.129 0.000 0.800 144 A HN 0.363 nan 8.150 nan 0.000 0.453 145 A N -1.176 121.533 122.820 -0.184 0.000 2.308 145 A HA 0.541 4.859 4.320 -0.004 0.000 0.217 145 A C 0.879 178.379 177.584 -0.141 0.000 1.216 145 A CA -0.198 51.741 52.037 -0.164 0.000 0.864 145 A CB -0.121 18.767 19.000 -0.187 0.000 0.902 145 A HN 0.405 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.127 121.223 -0.160 0.000 2.949 146 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 146 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 146 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502