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 3g4w_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF 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 63.229 63.200 0.049 0.000 0.593 3 V N 0.717 120.640 119.914 0.015 0.000 2.358 3 V HA -0.095 4.028 4.120 0.006 0.000 0.246 3 V C 2.060 178.157 176.094 0.006 0.000 1.047 3 V CA 2.310 64.601 62.300 -0.015 0.000 1.035 3 V CB -1.289 30.522 31.823 -0.020 0.000 0.658 3 V HN 0.819 nan 8.190 nan 0.000 0.452 4 Y N 1.527 121.786 120.300 -0.067 0.000 2.128 4 Y HA -0.265 4.289 4.550 0.006 0.000 0.284 4 Y C 2.465 178.327 175.900 -0.064 0.000 1.154 4 Y CA 2.000 60.061 58.100 -0.064 0.000 1.149 4 Y CB -0.396 38.035 38.460 -0.049 0.000 0.976 4 Y HN 0.328 nan 8.280 nan 0.000 0.505 5 D N -0.214 120.198 120.400 0.020 0.000 2.123 5 D HA -0.205 4.439 4.640 0.006 0.000 0.196 5 D C 2.255 178.483 176.300 -0.120 0.000 0.992 5 D CA 1.518 55.484 54.000 -0.056 0.000 0.833 5 D CB -0.507 40.292 40.800 -0.002 0.000 0.954 5 D HN 0.477 nan 8.370 nan 0.000 0.455 6 A N 1.013 123.771 122.820 -0.103 0.000 1.933 6 A HA -0.008 4.315 4.320 0.006 0.000 0.218 6 A C 2.288 179.770 177.584 -0.169 0.000 1.175 6 A CA 2.070 54.035 52.037 -0.120 0.000 0.628 6 A CB -0.429 18.508 19.000 -0.105 0.000 0.814 6 A HN 0.255 nan 8.150 nan 0.000 0.444 7 A N -0.253 122.439 122.820 -0.213 0.000 1.855 7 A HA 0.330 4.653 4.320 0.006 0.000 0.213 7 A C 2.450 179.860 177.584 -0.289 0.000 1.195 7 A CA 1.537 53.422 52.037 -0.253 0.000 0.610 7 A CB -1.093 17.751 19.000 -0.261 0.000 0.837 7 A HN 1.098 nan 8.150 nan 0.000 0.444 8 A N 0.163 122.739 122.820 -0.407 0.000 2.139 8 A HA -0.193 4.130 4.320 0.006 0.000 0.221 8 A C 2.010 179.453 177.584 -0.234 0.000 1.159 8 A CA 2.031 53.827 52.037 -0.401 0.000 0.662 8 A CB -0.527 18.145 19.000 -0.546 0.000 0.796 8 A HN 0.773 nan 8.150 nan 0.000 0.463 9 Q N -0.472 119.212 119.800 -0.193 0.000 2.398 9 Q HA 0.239 4.582 4.340 0.006 0.000 0.204 9 Q C 0.391 176.311 176.000 -0.133 0.000 0.932 9 Q CA 0.290 56.010 55.803 -0.139 0.000 0.916 9 Q CB -0.711 27.959 28.738 -0.114 0.000 1.024 9 Q HN 0.491 nan 8.270 nan 0.000 0.504 10 L N 3.804 124.934 121.223 -0.155 0.000 2.698 10 L HA 0.063 4.406 4.340 0.006 0.000 0.272 10 L C 0.390 177.181 176.870 -0.132 0.000 1.154 10 L CA 0.062 54.810 54.840 -0.152 0.000 0.964 10 L CB -0.471 41.479 42.059 -0.181 0.000 1.272 10 L HN 0.328 nan 8.230 nan 0.000 0.483 11 T N -0.115 114.371 114.554 -0.114 0.000 2.788 11 T HA 0.329 4.683 4.350 0.006 0.000 0.287 11 T C 1.370 176.015 174.700 -0.092 0.000 1.007 11 T CA -0.232 61.812 62.100 -0.094 0.000 1.005 11 T CB 1.500 70.320 68.868 -0.080 0.000 1.012 11 T HN 0.551 nan 8.240 nan 0.000 0.530 12 A N 0.810 123.586 122.820 -0.073 0.000 1.940 12 A HA -0.110 4.213 4.320 0.006 0.000 0.219 12 A C 2.035 179.581 177.584 -0.063 0.000 1.176 12 A CA 1.763 53.763 52.037 -0.063 0.000 0.631 12 A CB -0.948 18.024 19.000 -0.046 0.000 0.814 12 A HN 0.920 nan 8.150 nan 0.000 0.446 13 D N -0.348 120.012 120.400 -0.066 0.000 2.149 13 D HA -0.067 4.577 4.640 0.006 0.000 0.201 13 D C 2.072 178.316 176.300 -0.094 0.000 0.972 13 D CA 1.321 55.280 54.000 -0.069 0.000 0.835 13 D CB -0.361 40.398 40.800 -0.068 0.000 0.966 13 D HN 0.268 nan 8.370 nan 0.000 0.476 14 V N 1.407 121.253 119.914 -0.112 0.000 2.307 14 V HA -0.218 3.906 4.120 0.006 0.000 0.245 14 V C 2.346 178.340 176.094 -0.167 0.000 1.045 14 V CA 1.521 63.733 62.300 -0.148 0.000 1.024 14 V CB -0.358 31.373 31.823 -0.154 0.000 0.651 14 V HN 0.127 nan 8.190 nan 0.000 0.449 15 K N 0.225 120.538 120.400 -0.145 0.000 2.097 15 K HA -0.232 4.091 4.320 0.006 0.000 0.206 15 K C 2.210 178.751 176.600 -0.097 0.000 1.049 15 K CA 1.506 57.706 56.287 -0.145 0.000 0.933 15 K CB -0.202 32.228 32.500 -0.116 0.000 0.717 15 K HN 0.245 nan 8.250 nan 0.000 0.442 16 K N 1.750 122.113 120.400 -0.061 0.000 2.026 16 K HA -0.157 4.166 4.320 0.006 0.000 0.208 16 K C 1.419 178.038 176.600 0.031 0.000 1.048 16 K CA 1.872 58.153 56.287 -0.009 0.000 0.929 16 K CB -0.249 32.249 32.500 -0.003 0.000 0.713 16 K HN 0.015 nan 8.250 nan 0.000 0.439 17 D N 0.294 120.693 120.400 -0.002 0.000 2.144 17 D HA -0.122 4.522 4.640 0.006 0.000 0.199 17 D C 1.977 178.348 176.300 0.117 0.000 0.984 17 D CA 1.056 55.108 54.000 0.088 0.000 0.834 17 D CB -0.062 40.645 40.800 -0.155 0.000 0.955 17 D HN 0.218 nan 8.370 nan 0.000 0.465 18 L N 0.472 121.628 121.223 -0.111 0.000 2.017 18 L HA -0.135 4.209 4.340 0.006 0.000 0.208 18 L C 2.656 179.518 176.870 -0.014 0.000 1.073 18 L CA 1.150 55.818 54.840 -0.288 0.000 0.745 18 L CB -0.212 41.511 42.059 -0.559 0.000 0.894 18 L HN -0.055 nan 8.230 nan 0.000 0.432 19 R N -0.220 120.288 120.500 0.014 0.000 2.075 19 R HA -0.140 4.203 4.340 0.006 0.000 0.232 19 R C 1.904 178.302 176.300 0.163 0.000 1.126 19 R CA 1.436 57.602 56.100 0.111 0.000 0.963 19 R CB -0.405 29.933 30.300 0.063 0.000 0.858 19 R HN 0.356 nan 8.270 nan 0.000 0.435 20 D N 0.316 120.804 120.400 0.146 0.000 2.117 20 D HA -0.120 4.523 4.640 0.006 0.000 0.197 20 D C 2.064 178.395 176.300 0.051 0.000 0.987 20 D CA 1.858 55.951 54.000 0.155 0.000 0.829 20 D CB -0.189 40.758 40.800 0.245 0.000 0.961 20 D HN 0.218 nan 8.370 nan 0.000 0.460 21 S N -0.560 115.081 115.700 -0.097 0.000 2.406 21 S HA -0.129 4.345 4.470 0.006 0.000 0.228 21 S C 2.011 176.521 174.600 -0.150 0.000 1.020 21 S CA 0.209 58.011 58.200 -0.663 0.000 0.965 21 S CB -0.873 61.942 63.200 -0.642 0.000 0.798 21 S HN 0.496 nan 8.310 nan 0.000 0.488 22 W N 2.726 124.033 121.300 0.011 0.000 2.425 22 W HA 0.015 4.678 4.660 0.004 0.000 0.277 22 W C 1.626 178.150 176.519 0.008 0.000 1.231 22 W CA 0.899 58.291 57.345 0.079 0.000 1.248 22 W CB -0.075 29.493 29.460 0.181 0.000 1.117 22 W HN 0.342 nan 8.180 nan 0.000 0.568 23 K N -0.058 120.356 120.400 0.023 0.000 2.103 23 K HA -0.202 4.121 4.320 0.006 0.000 0.207 23 K C 1.739 178.251 176.600 -0.148 0.000 1.048 23 K CA 1.836 58.089 56.287 -0.057 0.000 0.930 23 K CB -0.387 32.136 32.500 0.037 0.000 0.716 23 K HN 0.072 nan 8.250 nan 0.000 0.444 24 V N 0.702 120.557 119.914 -0.099 0.000 2.341 24 V HA -0.157 3.966 4.120 0.006 0.000 0.240 24 V C 2.044 178.010 176.094 -0.213 0.000 1.035 24 V CA 1.061 63.319 62.300 -0.070 0.000 1.033 24 V CB -0.252 31.670 31.823 0.164 0.000 0.678 24 V HN 0.119 nan 8.190 nan 0.000 0.464 25 I N 1.786 122.187 120.570 -0.281 0.000 2.208 25 I HA -0.155 4.018 4.170 0.006 0.000 0.245 25 I C 2.403 178.081 176.117 -0.731 0.000 1.097 25 I CA 1.919 62.983 61.300 -0.392 0.000 1.363 25 I CB -1.191 36.620 38.000 -0.315 0.000 1.051 25 I HN 0.323 nan 8.210 nan 0.000 0.413 26 G N -0.912 107.115 108.800 -1.289 0.000 2.744 26 G HA2 -0.123 3.841 3.960 0.006 0.000 0.211 26 G HA3 -0.123 3.841 3.960 0.006 0.000 0.211 26 G C 1.610 176.057 174.900 -0.755 0.000 1.143 26 G CA 0.805 44.913 45.100 -1.653 0.000 0.788 26 G HN 0.512 nan 8.290 nan 0.000 0.534 27 S N -0.868 114.536 115.700 -0.494 0.000 2.561 27 S HA 0.039 4.512 4.470 0.006 0.000 0.225 27 S C 0.622 175.095 174.600 -0.212 0.000 0.977 27 S CA 0.629 58.663 58.200 -0.276 0.000 0.926 27 S CB 0.323 63.410 63.200 -0.187 0.000 0.769 27 S HN 0.154 nan 8.310 nan 0.000 0.533 28 D N 0.638 120.891 120.400 -0.246 0.000 2.552 28 D HA 0.333 4.976 4.640 0.006 0.000 0.285 28 D C 0.561 176.749 176.300 -0.187 0.000 1.206 28 D CA -0.386 53.513 54.000 -0.168 0.000 0.826 28 D CB 0.550 41.273 40.800 -0.129 0.000 1.179 28 D HN 0.075 nan 8.370 nan 0.000 0.508 29 K N 0.713 120.997 120.400 -0.193 0.000 2.057 29 K HA -0.145 4.178 4.320 0.006 0.000 0.207 29 K C 1.760 178.309 176.600 -0.085 0.000 1.049 29 K CA 0.857 57.038 56.287 -0.176 0.000 0.931 29 K CB 0.386 32.762 32.500 -0.208 0.000 0.714 29 K HN 0.173 nan 8.250 nan 0.000 0.440 30 K N 0.605 120.977 120.400 -0.045 0.000 2.025 30 K HA -0.119 4.205 4.320 0.006 0.000 0.207 30 K C 2.217 178.799 176.600 -0.030 0.000 1.049 30 K CA 1.574 57.853 56.287 -0.014 0.000 0.933 30 K CB -0.265 32.238 32.500 0.004 0.000 0.714 30 K HN 0.202 nan 8.250 nan 0.000 0.438 31 G N 0.922 109.694 108.800 -0.047 0.000 2.421 31 G HA2 -0.236 3.728 3.960 0.006 0.000 0.216 31 G HA3 -0.236 3.728 3.960 0.006 0.000 0.216 31 G C 1.310 176.173 174.900 -0.063 0.000 1.171 31 G CA 0.751 45.822 45.100 -0.049 0.000 0.775 31 G HN 0.296 nan 8.290 nan 0.000 0.543 32 N N 1.087 119.732 118.700 -0.091 0.000 2.270 32 N HA -0.046 4.697 4.740 0.006 0.000 0.181 32 N C 2.313 177.768 175.510 -0.092 0.000 1.016 32 N CA 1.103 54.090 53.050 -0.105 0.000 0.870 32 N CB -0.526 37.869 38.487 -0.152 0.000 0.979 32 N HN 0.319 nan 8.380 nan 0.000 0.431 33 G N 0.791 109.546 108.800 -0.075 0.000 2.404 33 G HA2 -0.141 3.822 3.960 0.006 0.000 0.215 33 G HA3 -0.141 3.822 3.960 0.006 0.000 0.215 33 G C 1.678 176.550 174.900 -0.045 0.000 1.174 33 G CA 0.518 45.586 45.100 -0.053 0.000 0.780 33 G HN 0.167 nan 8.290 nan 0.000 0.537 34 V N 1.545 121.442 119.914 -0.029 0.000 2.427 34 V HA -0.089 4.034 4.120 0.006 0.000 0.248 34 V C 3.301 179.369 176.094 -0.045 0.000 1.051 34 V CA 1.862 64.153 62.300 -0.015 0.000 1.048 34 V CB -0.684 31.142 31.823 0.004 0.000 0.666 34 V HN 0.462 nan 8.190 nan 0.000 0.456 35 A N -0.192 122.594 122.820 -0.055 0.000 1.933 35 A HA -0.195 4.128 4.320 0.006 0.000 0.218 35 A C 2.156 179.682 177.584 -0.098 0.000 1.175 35 A CA 2.037 54.035 52.037 -0.065 0.000 0.628 35 A CB -0.511 18.451 19.000 -0.063 0.000 0.814 35 A HN 0.455 nan 8.150 nan 0.000 0.444 36 L N -0.935 120.219 121.223 -0.115 0.000 2.027 36 L HA -0.138 4.206 4.340 0.006 0.000 0.206 36 L C 2.400 179.132 176.870 -0.228 0.000 1.074 36 L CA 1.981 56.731 54.840 -0.150 0.000 0.745 36 L CB -0.442 41.534 42.059 -0.138 0.000 0.898 36 L HN 0.289 nan 8.230 nan 0.000 0.433 37 M N -0.662 118.786 119.600 -0.253 0.000 2.117 37 M HA -0.139 4.345 4.480 0.006 0.000 0.262 37 M C 2.333 178.258 176.300 -0.624 0.000 1.065 37 M CA 2.128 57.122 55.300 -0.510 0.000 1.114 37 M CB -1.846 30.563 32.600 -0.319 0.000 1.361 37 M HN 0.571 nan 8.290 nan 0.000 0.408 38 T N -2.700 111.721 114.554 -0.221 0.000 2.788 38 T HA -0.095 4.258 4.350 0.006 0.000 0.268 38 T C 1.789 176.441 174.700 -0.079 0.000 1.044 38 T CA 1.918 63.992 62.100 -0.044 0.000 1.139 38 T CB -0.889 67.989 68.868 0.017 0.000 0.867 38 T HN 0.275 nan 8.240 nan 0.000 0.454 39 T N 2.126 116.602 114.554 -0.130 0.000 2.821 39 T HA 0.078 4.431 4.350 0.006 0.000 0.267 39 T C 1.770 176.397 174.700 -0.122 0.000 1.046 39 T CA 1.069 63.112 62.100 -0.095 0.000 1.139 39 T CB -0.487 68.326 68.868 -0.091 0.000 0.871 39 T HN 0.241 nan 8.240 nan 0.000 0.454 40 L N 0.664 121.732 121.223 -0.259 0.000 2.046 40 L HA 0.010 4.354 4.340 0.006 0.000 0.208 40 L C 1.766 178.559 176.870 -0.128 0.000 1.077 40 L CA 1.801 56.485 54.840 -0.260 0.000 0.747 40 L CB -0.789 41.000 42.059 -0.451 0.000 0.896 40 L HN 0.142 nan 8.230 nan 0.000 0.432 41 F N -0.204 119.720 119.950 -0.044 0.000 2.325 41 F HA 0.035 4.565 4.527 0.004 0.000 0.299 41 F C 2.476 178.269 175.800 -0.011 0.000 1.090 41 F CA 0.641 58.624 58.000 -0.028 0.000 1.392 41 F CB -1.574 37.390 39.000 -0.060 0.000 1.053 41 F HN 0.196 nan 8.300 nan 0.000 0.521 42 A N -0.171 122.734 122.820 0.142 0.000 1.898 42 A HA -0.094 4.230 4.320 0.006 0.000 0.214 42 A C 1.808 179.428 177.584 0.060 0.000 1.183 42 A CA 1.719 53.806 52.037 0.084 0.000 0.622 42 A CB -0.559 18.470 19.000 0.047 0.000 0.824 42 A HN 0.204 nan 8.150 nan 0.000 0.444 43 D N -0.471 119.955 120.400 0.044 0.000 2.305 43 D HA 0.043 4.686 4.640 0.006 0.000 0.206 43 D C -0.327 176.004 176.300 0.052 0.000 0.974 43 D CA 0.663 54.685 54.000 0.036 0.000 0.871 43 D CB -0.117 40.692 40.800 0.015 0.000 0.947 43 D HN 0.441 nan 8.370 nan 0.000 0.516 44 N N 0.256 119.004 118.700 0.079 0.000 2.791 44 N HA 0.135 4.878 4.740 0.006 0.000 0.265 44 N C 0.275 175.873 175.510 0.148 0.000 1.580 44 N CA -0.081 53.031 53.050 0.103 0.000 0.809 44 N CB 1.219 39.772 38.487 0.110 0.000 1.178 44 N HN -0.210 nan 8.380 nan 0.000 0.499 45 Q N 0.535 120.402 119.800 0.112 0.000 2.297 45 Q HA -0.201 4.142 4.340 0.006 0.000 0.208 45 Q C 1.761 177.809 176.000 0.081 0.000 0.981 45 Q CA 1.027 56.890 55.803 0.101 0.000 0.876 45 Q CB 0.060 28.830 28.738 0.054 0.000 0.921 45 Q HN 0.580 nan 8.270 nan 0.000 0.446 46 E N 0.301 120.546 120.200 0.074 0.000 2.409 46 E HA -0.148 4.206 4.350 0.006 0.000 0.198 46 E C 1.251 177.866 176.600 0.025 0.000 1.024 46 E CA 1.606 58.025 56.400 0.031 0.000 0.861 46 E CB -0.240 29.481 29.700 0.035 0.000 0.788 46 E HN 0.461 nan 8.360 nan 0.000 0.521 47 T N -1.722 112.937 114.554 0.174 0.000 3.065 47 T HA 0.181 4.535 4.350 0.006 0.000 0.252 47 T C 2.076 177.017 174.700 0.402 0.000 1.099 47 T CA 0.004 62.313 62.100 0.347 0.000 1.063 47 T CB -0.411 68.792 68.868 0.559 0.000 0.948 47 T HN 0.102 nan 8.240 nan 0.000 0.506 48 I N 2.070 122.774 120.570 0.224 0.000 2.194 48 I HA -0.114 4.060 4.170 0.006 0.000 0.246 48 I C 2.989 179.133 176.117 0.044 0.000 1.093 48 I CA 1.551 62.882 61.300 0.051 0.000 1.355 48 I CB -0.920 37.007 38.000 -0.122 0.000 1.046 48 I HN 0.455 nan 8.210 nan 0.000 0.413 49 G N 0.088 108.843 108.800 -0.076 0.000 2.475 49 G HA2 -0.286 3.677 3.960 0.006 0.000 0.220 49 G HA3 -0.286 3.677 3.960 0.006 0.000 0.220 49 G C 1.387 176.228 174.900 -0.099 0.000 1.125 49 G CA 0.737 45.754 45.100 -0.137 0.000 0.755 49 G HN 0.311 nan 8.290 nan 0.000 0.565 50 Y N -0.362 119.913 120.300 -0.042 0.000 2.403 50 Y HA 0.097 4.650 4.550 0.005 0.000 0.291 50 Y C 1.402 177.046 175.900 -0.427 0.000 1.143 50 Y CA 0.064 58.008 58.100 -0.261 0.000 1.257 50 Y CB -0.329 37.880 38.460 -0.420 0.000 0.984 50 Y HN 0.218 nan 8.280 nan 0.000 0.550 51 F N 0.441 120.458 119.950 0.113 0.000 2.819 51 F HA 0.200 4.730 4.527 0.006 0.000 0.294 51 F C 1.634 177.400 175.800 -0.058 0.000 1.166 51 F CA -0.693 57.313 58.000 0.010 0.000 1.374 51 F CB -0.358 38.644 39.000 0.005 0.000 0.956 51 F HN 0.008 nan 8.300 nan 0.000 0.509 52 K N 0.460 120.893 120.400 0.056 0.000 2.211 52 K HA -0.223 4.101 4.320 0.006 0.000 0.204 52 K C 2.052 178.661 176.600 0.016 0.000 1.047 52 K CA 1.288 57.583 56.287 0.013 0.000 0.935 52 K CB -0.286 32.208 32.500 -0.009 0.000 0.728 52 K HN 0.303 nan 8.250 nan 0.000 0.452 53 R N 1.389 121.905 120.500 0.027 0.000 2.152 53 R HA -0.016 4.328 4.340 0.006 0.000 0.232 53 R C 1.803 178.123 176.300 0.034 0.000 1.117 53 R CA 0.861 56.977 56.100 0.025 0.000 0.981 53 R CB -0.167 30.149 30.300 0.026 0.000 0.870 53 R HN 0.303 nan 8.270 nan 0.000 0.451 54 L N 0.248 121.499 121.223 0.047 0.000 2.599 54 L HA 0.166 4.510 4.340 0.006 0.000 0.230 54 L C 1.296 178.170 176.870 0.006 0.000 1.141 54 L CA 0.326 55.187 54.840 0.035 0.000 0.877 54 L CB -0.463 41.618 42.059 0.037 0.000 1.009 54 L HN 0.505 nan 8.230 nan 0.000 0.447 55 G N 0.818 109.615 108.800 -0.006 0.000 2.512 55 G HA2 -0.325 3.638 3.960 0.006 0.000 0.254 55 G HA3 -0.325 3.638 3.960 0.006 0.000 0.254 55 G C -0.266 174.604 174.900 -0.050 0.000 1.199 55 G CA -0.008 45.080 45.100 -0.021 0.000 0.941 55 G HN 0.289 nan 8.290 nan 0.000 0.569 56 D N 1.486 121.859 120.400 -0.046 0.000 2.402 56 D HA 0.332 4.975 4.640 0.006 0.000 0.235 56 D C 1.977 178.229 176.300 -0.079 0.000 1.226 56 D CA 0.449 54.410 54.000 -0.066 0.000 0.918 56 D CB 0.711 41.485 40.800 -0.043 0.000 1.043 56 D HN 1.072 nan 8.370 nan 0.000 0.506 57 V N 2.047 121.869 119.914 -0.153 0.000 3.241 57 V HA -0.117 4.007 4.120 0.006 0.000 0.269 57 V C 1.789 177.837 176.094 -0.075 0.000 1.151 57 V CA 1.413 63.614 62.300 -0.164 0.000 1.158 57 V CB -0.929 30.592 31.823 -0.503 0.000 0.764 57 V HN 0.487 nan 8.190 nan 0.000 0.508 58 S N -0.535 115.122 115.700 -0.071 0.000 2.561 58 S HA -0.054 4.419 4.470 0.006 0.000 0.225 58 S C 1.729 176.327 174.600 -0.003 0.000 0.977 58 S CA 0.458 58.644 58.200 -0.023 0.000 0.926 58 S CB -0.368 62.814 63.200 -0.030 0.000 0.769 58 S HN 0.635 nan 8.310 nan 0.000 0.533 59 Q N 1.215 121.011 119.800 -0.007 0.000 2.435 59 Q HA 0.196 4.539 4.340 0.006 0.000 0.207 59 Q C 1.749 177.758 176.000 0.015 0.000 0.956 59 Q CA 0.680 56.485 55.803 0.003 0.000 0.917 59 Q CB -0.930 27.808 28.738 -0.000 0.000 0.997 59 Q HN 0.698 nan 8.270 nan 0.000 0.497 60 G N 1.620 110.436 108.800 0.028 0.000 2.611 60 G HA2 -0.456 3.507 3.960 0.006 0.000 0.301 60 G HA3 -0.456 3.507 3.960 0.006 0.000 0.301 60 G C 0.842 175.763 174.900 0.035 0.000 1.233 60 G CA 0.741 45.864 45.100 0.038 0.000 0.993 60 G HN 0.355 nan 8.290 nan 0.000 0.553 61 M N 1.142 120.757 119.600 0.026 0.000 2.195 61 M HA 0.092 4.575 4.480 0.006 0.000 0.260 61 M C 2.784 179.098 176.300 0.023 0.000 1.066 61 M CA 2.946 58.260 55.300 0.024 0.000 1.089 61 M CB -0.836 31.772 32.600 0.014 0.000 1.377 61 M HN 1.284 nan 8.290 nan 0.000 0.411 62 A N -0.386 122.445 122.820 0.018 0.000 2.067 62 A HA -0.084 4.239 4.320 0.006 0.000 0.219 62 A C 1.259 178.855 177.584 0.019 0.000 1.158 62 A CA 0.905 52.951 52.037 0.016 0.000 0.661 62 A CB -0.929 18.077 19.000 0.011 0.000 0.801 62 A HN 0.584 nan 8.150 nan 0.000 0.452 63 N N 1.363 120.077 118.700 0.023 0.000 2.399 63 N HA -0.017 4.727 4.740 0.006 0.000 0.259 63 N C 0.355 175.887 175.510 0.037 0.000 1.160 63 N CA 0.394 53.460 53.050 0.026 0.000 0.946 63 N CB 0.561 39.063 38.487 0.025 0.000 1.156 63 N HN 0.492 nan 8.380 nan 0.000 0.489 64 D N 3.989 124.409 120.400 0.034 0.000 2.144 64 D HA -0.203 4.440 4.640 0.006 0.000 0.199 64 D C 0.787 177.122 176.300 0.057 0.000 0.984 64 D CA 1.315 55.340 54.000 0.041 0.000 0.834 64 D CB 0.171 40.991 40.800 0.032 0.000 0.955 64 D HN 0.481 nan 8.370 nan 0.000 0.465 65 K N -0.283 120.151 120.400 0.057 0.000 2.057 65 K HA -0.063 4.260 4.320 0.006 0.000 0.206 65 K C 2.256 178.924 176.600 0.112 0.000 1.050 65 K CA 0.544 56.877 56.287 0.076 0.000 0.935 65 K CB -0.125 32.410 32.500 0.059 0.000 0.715 65 K HN 0.079 nan 8.250 nan 0.000 0.439 66 L N 1.386 122.667 121.223 0.096 0.000 2.093 66 L HA -0.090 4.253 4.340 0.006 0.000 0.208 66 L C 2.294 179.256 176.870 0.152 0.000 1.085 66 L CA 1.517 56.433 54.840 0.127 0.000 0.755 66 L CB -0.320 41.795 42.059 0.093 0.000 0.904 66 L HN -0.006 nan 8.230 nan 0.000 0.435 67 R N -0.752 119.811 120.500 0.104 0.000 2.081 67 R HA -0.104 4.240 4.340 0.006 0.000 0.235 67 R C 2.162 178.523 176.300 0.101 0.000 1.131 67 R CA 1.351 57.504 56.100 0.088 0.000 0.960 67 R CB -0.708 29.628 30.300 0.060 0.000 0.856 67 R HN 0.541 nan 8.270 nan 0.000 0.436 68 G N -0.903 107.962 108.800 0.109 0.000 2.408 68 G HA2 -0.324 3.640 3.960 0.006 0.000 0.217 68 G HA3 -0.324 3.640 3.960 0.006 0.000 0.217 68 G C 1.220 176.200 174.900 0.135 0.000 1.150 68 G CA 1.193 46.356 45.100 0.106 0.000 0.776 68 G HN 0.510 nan 8.290 nan 0.000 0.542 69 H N 0.905 120.026 119.070 0.086 0.000 2.326 69 H HA 0.012 4.571 4.556 0.005 0.000 0.301 69 H C 2.677 178.067 175.328 0.105 0.000 1.081 69 H CA 1.990 58.102 56.048 0.106 0.000 1.334 69 H CB -0.051 29.788 29.762 0.128 0.000 1.385 69 H HN 0.265 nan 8.280 nan 0.000 0.504 70 S N 0.020 115.774 115.700 0.090 0.000 2.368 70 S HA -0.100 4.373 4.470 0.006 0.000 0.225 70 S C 2.258 176.857 174.600 -0.002 0.000 1.030 70 S CA 1.350 59.559 58.200 0.014 0.000 0.999 70 S CB -0.189 63.056 63.200 0.076 0.000 0.844 70 S HN 0.407 nan 8.310 nan 0.000 0.459 71 I N 1.332 121.935 120.570 0.054 0.000 2.252 71 I HA -0.162 4.011 4.170 0.006 0.000 0.245 71 I C 2.461 178.697 176.117 0.199 0.000 1.102 71 I CA 1.119 62.487 61.300 0.114 0.000 1.385 71 I CB -0.738 37.351 38.000 0.148 0.000 1.064 71 I HN 0.261 nan 8.210 nan 0.000 0.414 72 T N 1.392 116.026 114.554 0.134 0.000 2.788 72 T HA -0.188 4.166 4.350 0.006 0.000 0.268 72 T C 1.963 176.723 174.700 0.100 0.000 1.044 72 T CA 1.181 63.369 62.100 0.146 0.000 1.139 72 T CB -0.339 68.561 68.868 0.053 0.000 0.867 72 T HN 0.320 nan 8.240 nan 0.000 0.454 73 L N 0.441 121.637 121.223 -0.044 0.000 2.079 73 L HA -0.101 4.243 4.340 0.006 0.000 0.210 73 L C 2.226 179.109 176.870 0.021 0.000 1.081 73 L CA 1.331 56.148 54.840 -0.038 0.000 0.752 73 L CB -0.317 41.656 42.059 -0.144 0.000 0.896 73 L HN 0.198 nan 8.230 nan 0.000 0.433 74 M N -1.416 118.201 119.600 0.028 0.000 2.296 74 M HA -0.187 4.296 4.480 0.006 0.000 0.265 74 M C 2.007 178.284 176.300 -0.039 0.000 1.064 74 M CA 1.524 56.850 55.300 0.043 0.000 1.109 74 M CB -1.081 31.508 32.600 -0.018 0.000 1.396 74 M HN 0.303 nan 8.290 nan 0.000 0.430 75 Y N 0.067 120.402 120.300 0.058 0.000 2.516 75 Y HA 0.074 4.628 4.550 0.006 0.000 0.291 75 Y C 2.463 178.302 175.900 -0.102 0.000 1.131 75 Y CA 0.938 59.054 58.100 0.026 0.000 1.281 75 Y CB -0.598 37.876 38.460 0.023 0.000 1.013 75 Y HN 0.243 nan 8.280 nan 0.000 0.554 76 A N -0.185 122.599 122.820 -0.059 0.000 1.929 76 A HA -0.080 4.243 4.320 0.006 0.000 0.216 76 A C 2.104 179.201 177.584 -0.812 0.000 1.176 76 A CA 1.131 52.961 52.037 -0.346 0.000 0.628 76 A CB -0.807 18.100 19.000 -0.155 0.000 0.816 76 A HN 0.441 nan 8.150 nan 0.000 0.444 77 L N -1.026 119.884 121.223 -0.521 0.000 2.109 77 L HA -0.185 4.159 4.340 0.006 0.000 0.207 77 L C 2.804 179.286 176.870 -0.647 0.000 1.086 77 L CA 1.551 56.048 54.840 -0.572 0.000 0.760 77 L CB -0.451 41.339 42.059 -0.449 0.000 0.910 77 L HN 0.476 nan 8.230 nan 0.000 0.437 78 Q N 0.775 120.328 119.800 -0.411 0.000 2.084 78 Q HA -0.238 4.105 4.340 0.006 0.000 0.202 78 Q C 1.993 177.901 176.000 -0.153 0.000 0.978 78 Q CA 1.861 57.547 55.803 -0.194 0.000 0.844 78 Q CB -0.248 28.555 28.738 0.108 0.000 0.898 78 Q HN 0.319 nan 8.270 nan 0.000 0.426 79 N N -0.559 118.046 118.700 -0.158 0.000 2.043 79 N HA -0.161 4.582 4.740 0.006 0.000 0.193 79 N C 1.361 176.869 175.510 -0.003 0.000 1.037 79 N CA 1.595 54.596 53.050 -0.082 0.000 0.851 79 N CB -0.385 38.022 38.487 -0.134 0.000 1.027 79 N HN 0.252 nan 8.380 nan 0.000 0.422 80 F N 1.312 121.160 119.950 -0.170 0.000 2.095 80 F HA -0.106 4.424 4.527 0.004 0.000 0.298 80 F C 2.366 178.020 175.800 -0.242 0.000 1.104 80 F CA 0.399 58.270 58.000 -0.214 0.000 1.232 80 F CB -0.981 37.858 39.000 -0.269 0.000 0.987 80 F HN 0.047 nan 8.300 nan 0.000 0.475 81 I N 0.209 120.697 120.570 -0.136 0.000 2.208 81 I HA -0.257 3.916 4.170 0.006 0.000 0.245 81 I C 1.942 177.999 176.117 -0.100 0.000 1.097 81 I CA 1.473 62.641 61.300 -0.220 0.000 1.363 81 I CB -1.295 36.445 38.000 -0.433 0.000 1.051 81 I HN 0.093 nan 8.210 nan 0.000 0.413 82 D N 0.471 120.841 120.400 -0.051 0.000 2.219 82 D HA -0.138 4.505 4.640 0.006 0.000 0.205 82 D C 1.909 178.209 176.300 -0.000 0.000 0.970 82 D CA 0.828 54.828 54.000 -0.001 0.000 0.851 82 D CB -0.051 40.767 40.800 0.029 0.000 0.943 82 D HN 0.369 nan 8.370 nan 0.000 0.488 83 Q N -0.133 119.668 119.800 0.000 0.000 2.280 83 Q HA 0.168 4.512 4.340 0.006 0.000 0.201 83 Q C 2.190 178.166 176.000 -0.040 0.000 0.890 83 Q CA -0.151 55.651 55.803 -0.002 0.000 0.947 83 Q CB 0.282 29.035 28.738 0.026 0.000 1.081 83 Q HN 0.376 nan 8.270 nan 0.000 0.502 84 L N 0.689 121.873 121.223 -0.066 0.000 2.081 84 L HA -0.205 4.138 4.340 0.006 0.000 0.212 84 L C 1.061 177.880 176.870 -0.085 0.000 1.080 84 L CA 1.238 56.018 54.840 -0.100 0.000 0.754 84 L CB -0.182 41.804 42.059 -0.121 0.000 0.893 84 L HN 0.130 nan 8.230 nan 0.000 0.433 85 D N -0.571 119.795 120.400 -0.056 0.000 2.349 85 D HA -0.018 4.625 4.640 0.006 0.000 0.224 85 D C 0.446 176.724 176.300 -0.036 0.000 1.029 85 D CA 0.466 54.438 54.000 -0.046 0.000 0.879 85 D CB -0.019 40.764 40.800 -0.030 0.000 0.906 85 D HN 0.162 nan 8.370 nan 0.000 0.528 86 N N 0.486 119.166 118.700 -0.033 0.000 2.690 86 N HA 0.140 4.883 4.740 0.006 0.000 0.255 86 N C -2.213 173.288 175.510 -0.015 0.000 1.195 86 N CA -1.684 51.359 53.050 -0.012 0.000 0.790 86 N CB 1.893 40.383 38.487 0.006 0.000 1.216 86 N HN -0.288 nan 8.380 nan 0.000 0.528 87 P HA -0.138 nan 4.420 nan 0.000 0.217 87 P C 0.697 178.041 177.300 0.073 0.000 1.151 87 P CA 1.200 64.259 63.100 -0.068 0.000 0.849 87 P CB 0.479 32.040 31.700 -0.232 0.000 0.787 88 D N -0.826 119.667 120.400 0.154 0.000 2.117 88 D HA -0.149 4.494 4.640 0.006 0.000 0.197 88 D C 1.422 177.767 176.300 0.075 0.000 0.987 88 D CA 1.183 55.273 54.000 0.150 0.000 0.829 88 D CB -0.529 40.332 40.800 0.103 0.000 0.961 88 D HN 0.214 nan 8.370 nan 0.000 0.460 89 D N 0.355 120.784 120.400 0.048 0.000 2.149 89 D HA -0.084 4.559 4.640 0.006 0.000 0.201 89 D C 2.209 178.529 176.300 0.033 0.000 0.972 89 D CA 0.126 54.149 54.000 0.038 0.000 0.835 89 D CB -0.228 40.592 40.800 0.032 0.000 0.966 89 D HN 0.126 nan 8.370 nan 0.000 0.476 90 L N 0.798 122.023 121.223 0.003 0.000 2.017 90 L HA -0.137 4.206 4.340 0.006 0.000 0.208 90 L C 2.219 179.053 176.870 -0.060 0.000 1.073 90 L CA 1.337 56.150 54.840 -0.044 0.000 0.745 90 L CB -0.534 41.457 42.059 -0.114 0.000 0.894 90 L HN -0.151 nan 8.230 nan 0.000 0.432 91 V N -0.088 119.814 119.914 -0.021 0.000 2.287 91 V HA -0.381 3.742 4.120 0.006 0.000 0.248 91 V C 2.897 179.000 176.094 0.015 0.000 1.053 91 V CA 1.879 64.177 62.300 -0.003 0.000 1.027 91 V CB -1.063 30.813 31.823 0.088 0.000 0.646 91 V HN 0.875 nan 8.190 nan 0.000 0.447 92 C N 0.522 119.845 119.300 0.038 0.000 2.432 92 C HA -0.020 4.444 4.460 0.006 0.000 0.280 92 C C 2.604 177.643 174.990 0.082 0.000 1.353 92 C CA 0.690 59.738 59.018 0.050 0.000 1.766 92 C CB -1.514 26.253 27.740 0.045 0.000 1.924 92 C HN 0.504 nan 8.230 nan 0.000 0.509 93 V N -0.079 119.897 119.914 0.102 0.000 2.591 93 V HA 0.033 4.156 4.120 0.006 0.000 0.249 93 V C 2.371 178.630 176.094 0.275 0.000 1.053 93 V CA 1.774 64.190 62.300 0.192 0.000 1.068 93 V CB -1.226 30.738 31.823 0.235 0.000 0.689 93 V HN 0.399 nan 8.190 nan 0.000 0.462 94 V N 0.952 120.924 119.914 0.096 0.000 2.358 94 V HA -0.173 3.951 4.120 0.006 0.000 0.246 94 V C 2.795 178.962 176.094 0.122 0.000 1.047 94 V CA 2.387 64.666 62.300 -0.035 0.000 1.035 94 V CB -0.639 30.987 31.823 -0.328 0.000 0.658 94 V HN 0.606 nan 8.190 nan 0.000 0.452 95 E N -0.143 120.105 120.200 0.080 0.000 2.106 95 E HA -0.226 4.127 4.350 0.006 0.000 0.192 95 E C 2.284 178.959 176.600 0.126 0.000 0.984 95 E CA 0.893 57.341 56.400 0.080 0.000 0.806 95 E CB -0.165 29.562 29.700 0.044 0.000 0.750 95 E HN 0.349 nan 8.360 nan 0.000 0.458 96 K N 1.235 121.730 120.400 0.159 0.000 2.026 96 K HA -0.177 4.146 4.320 0.006 0.000 0.208 96 K C 2.014 178.742 176.600 0.213 0.000 1.048 96 K CA 1.148 57.529 56.287 0.157 0.000 0.929 96 K CB -0.458 32.136 32.500 0.157 0.000 0.713 96 K HN 0.126 nan 8.250 nan 0.000 0.439 97 F N 1.532 121.574 119.950 0.154 0.000 2.171 97 F HA -0.135 4.394 4.527 0.005 0.000 0.300 97 F C 1.992 177.921 175.800 0.214 0.000 1.090 97 F CA 1.578 59.713 58.000 0.225 0.000 1.293 97 F CB -0.428 38.791 39.000 0.364 0.000 1.013 97 F HN 0.109 nan 8.300 nan 0.000 0.486 98 A N 0.004 123.001 122.820 0.294 0.000 1.898 98 A HA -0.102 4.222 4.320 0.006 0.000 0.216 98 A C 2.302 179.903 177.584 0.027 0.000 1.181 98 A CA 1.803 53.901 52.037 0.102 0.000 0.620 98 A CB -1.385 17.653 19.000 0.063 0.000 0.819 98 A HN 0.272 nan 8.150 nan 0.000 0.442 99 V N 0.847 120.782 119.914 0.035 0.000 2.392 99 V HA -0.330 3.793 4.120 0.006 0.000 0.249 99 V C 2.130 178.204 176.094 -0.034 0.000 1.059 99 V CA 2.327 64.629 62.300 0.004 0.000 1.051 99 V CB -1.224 30.608 31.823 0.015 0.000 0.658 99 V HN 0.659 nan 8.190 nan 0.000 0.455 100 N N -0.827 117.833 118.700 -0.066 0.000 2.223 100 N HA -0.183 4.561 4.740 0.006 0.000 0.185 100 N C 1.723 177.065 175.510 -0.281 0.000 1.016 100 N CA 1.386 54.333 53.050 -0.172 0.000 0.863 100 N CB -0.146 38.198 38.487 -0.238 0.000 0.983 100 N HN 0.625 nan 8.380 nan 0.000 0.429 101 H N -0.317 118.630 119.070 -0.204 0.000 2.520 101 H HA 0.209 4.768 4.556 0.005 0.000 0.279 101 H C 1.766 177.026 175.328 -0.113 0.000 0.990 101 H CA 0.357 56.313 56.048 -0.152 0.000 1.288 101 H CB 0.218 29.909 29.762 -0.120 0.000 1.446 101 H HN 0.133 nan 8.280 nan 0.000 0.538 102 I N 0.638 121.214 120.570 0.010 0.000 2.286 102 I HA -0.249 3.925 4.170 0.006 0.000 0.248 102 I C 2.284 178.381 176.117 -0.033 0.000 1.115 102 I CA 1.725 63.019 61.300 -0.010 0.000 1.392 102 I CB -0.298 37.696 38.000 -0.010 0.000 1.065 102 I HN 0.420 nan 8.210 nan 0.000 0.418 103 T N -1.523 113.001 114.554 -0.050 0.000 2.881 103 T HA -0.158 4.196 4.350 0.006 0.000 0.270 103 T C 1.805 176.462 174.700 -0.071 0.000 1.068 103 T CA 0.900 62.967 62.100 -0.055 0.000 1.131 103 T CB -0.264 68.568 68.868 -0.060 0.000 0.871 103 T HN 0.127 nan 8.240 nan 0.000 0.479 104 R N 0.848 121.283 120.500 -0.108 0.000 2.334 104 R HA 0.265 4.609 4.340 0.006 0.000 0.220 104 R C 0.122 176.338 176.300 -0.140 0.000 0.917 104 R CA -0.111 55.903 56.100 -0.143 0.000 1.073 104 R CB -0.102 30.054 30.300 -0.239 0.000 1.056 104 R HN 0.175 nan 8.270 nan 0.000 0.506 105 K N 0.045 120.396 120.400 -0.082 0.000 3.096 105 K HA -0.174 4.149 4.320 0.006 0.000 0.266 105 K C -0.627 175.919 176.600 -0.090 0.000 1.043 105 K CA 0.625 56.881 56.287 -0.052 0.000 0.758 105 K CB -1.875 30.620 32.500 -0.008 0.000 1.260 105 K HN 0.152 nan 8.250 nan 0.000 0.481 106 I N 1.579 122.094 120.570 -0.092 0.000 2.304 106 I HA 0.070 4.243 4.170 0.006 0.000 0.291 106 I C 1.468 177.606 176.117 0.034 0.000 1.018 106 I CA -0.397 60.864 61.300 -0.066 0.000 1.260 106 I CB 0.971 38.992 38.000 0.034 0.000 1.390 106 I HN 0.236 nan 8.210 nan 0.000 0.475 107 S N 5.024 120.754 115.700 0.050 0.000 2.624 107 S HA 0.459 4.933 4.470 0.006 0.000 0.263 107 S C 1.325 175.986 174.600 0.102 0.000 1.287 107 S CA -0.049 58.189 58.200 0.063 0.000 0.990 107 S CB 1.509 64.748 63.200 0.064 0.000 0.950 107 S HN 0.675 nan 8.310 nan 0.000 0.561 108 A N 1.375 124.238 122.820 0.072 0.000 1.933 108 A HA 0.133 4.456 4.320 0.006 0.000 0.218 108 A C 2.383 180.049 177.584 0.137 0.000 1.175 108 A CA 1.838 53.926 52.037 0.085 0.000 0.628 108 A CB -1.701 17.321 19.000 0.036 0.000 0.814 108 A HN 1.328 nan 8.150 nan 0.000 0.444 109 A N -0.035 122.848 122.820 0.106 0.000 1.877 109 A HA -0.170 4.153 4.320 0.006 0.000 0.216 109 A C 1.917 179.577 177.584 0.127 0.000 1.186 109 A CA 1.608 53.707 52.037 0.104 0.000 0.620 109 A CB -0.541 18.508 19.000 0.080 0.000 0.822 109 A HN 0.643 nan 8.150 nan 0.000 0.443 110 E N -1.491 118.792 120.200 0.138 0.000 2.106 110 E HA -0.154 4.199 4.350 0.006 0.000 0.192 110 E C 1.743 178.438 176.600 0.158 0.000 0.984 110 E CA 1.111 57.598 56.400 0.146 0.000 0.806 110 E CB -0.269 29.515 29.700 0.139 0.000 0.750 110 E HN 0.684 nan 8.360 nan 0.000 0.458 111 F N 1.380 121.362 119.950 0.053 0.000 2.216 111 F HA -0.058 4.473 4.527 0.008 0.000 0.300 111 F C 2.181 178.019 175.800 0.064 0.000 1.085 111 F CA 1.500 59.532 58.000 0.055 0.000 1.326 111 F CB -0.207 38.809 39.000 0.026 0.000 1.027 111 F HN -0.037 nan 8.300 nan 0.000 0.497 112 G N -0.148 108.776 108.800 0.208 0.000 2.559 112 G HA2 -0.221 3.742 3.960 0.006 0.000 0.216 112 G HA3 -0.221 3.742 3.960 0.006 0.000 0.216 112 G C 1.613 176.538 174.900 0.043 0.000 1.126 112 G CA 0.354 45.530 45.100 0.128 0.000 0.778 112 G HN 0.324 nan 8.290 nan 0.000 0.543 113 K N -0.432 119.983 120.400 0.026 0.000 2.280 113 K HA -0.008 4.316 4.320 0.006 0.000 0.202 113 K C 2.025 178.605 176.600 -0.032 0.000 1.047 113 K CA 0.349 56.646 56.287 0.017 0.000 0.942 113 K CB -0.080 32.449 32.500 0.048 0.000 0.739 113 K HN 0.326 nan 8.250 nan 0.000 0.457 114 I N 2.040 122.548 120.570 -0.104 0.000 2.756 114 I HA -0.210 3.963 4.170 0.006 0.000 0.262 114 I C 1.327 177.401 176.117 -0.071 0.000 1.225 114 I CA 1.057 62.275 61.300 -0.137 0.000 1.472 114 I CB -0.240 37.596 38.000 -0.273 0.000 1.094 114 I HN 0.139 nan 8.210 nan 0.000 0.454 115 N N 0.737 119.424 118.700 -0.021 0.000 2.223 115 N HA -0.113 4.630 4.740 0.006 0.000 0.185 115 N C 1.877 177.392 175.510 0.007 0.000 1.016 115 N CA 1.356 54.417 53.050 0.017 0.000 0.863 115 N CB -0.575 37.941 38.487 0.049 0.000 0.983 115 N HN 0.532 nan 8.380 nan 0.000 0.429 116 G N 1.882 110.681 108.800 -0.002 0.000 2.433 116 G HA2 -0.149 3.814 3.960 0.006 0.000 0.216 116 G HA3 -0.149 3.814 3.960 0.006 0.000 0.216 116 G C -0.736 174.150 174.900 -0.023 0.000 1.186 116 G CA 0.479 45.577 45.100 -0.003 0.000 0.779 116 G HN 0.327 nan 8.290 nan 0.000 0.543 117 P HA -0.043 nan 4.420 nan 0.000 0.215 117 P C 1.949 179.198 177.300 -0.085 0.000 1.153 117 P CA 0.712 63.767 63.100 -0.075 0.000 0.853 117 P CB -0.039 31.594 31.700 -0.112 0.000 0.788 118 I N -0.437 120.078 120.570 -0.092 0.000 2.163 118 I HA -0.293 3.880 4.170 0.006 0.000 0.243 118 I C 2.473 178.539 176.117 -0.086 0.000 1.085 118 I CA 1.609 62.829 61.300 -0.133 0.000 1.347 118 I CB -0.436 37.489 38.000 -0.125 0.000 1.044 118 I HN -0.039 nan 8.210 nan 0.000 0.408 119 K N 1.349 121.736 120.400 -0.021 0.000 2.063 119 K HA -0.220 4.103 4.320 0.006 0.000 0.208 119 K C 2.127 178.735 176.600 0.013 0.000 1.048 119 K CA 1.562 57.862 56.287 0.023 0.000 0.928 119 K CB 0.038 32.562 32.500 0.040 0.000 0.713 119 K HN 0.204 nan 8.250 nan 0.000 0.442 120 K N 0.052 120.447 120.400 -0.009 0.000 2.057 120 K HA -0.088 4.236 4.320 0.006 0.000 0.206 120 K C 2.018 178.606 176.600 -0.019 0.000 1.050 120 K CA 1.395 57.676 56.287 -0.010 0.000 0.935 120 K CB -0.015 32.473 32.500 -0.019 0.000 0.715 120 K HN -0.004 nan 8.250 nan 0.000 0.439 121 V N 1.954 121.840 119.914 -0.047 0.000 2.427 121 V HA -0.214 3.909 4.120 0.006 0.000 0.248 121 V C 2.211 178.287 176.094 -0.031 0.000 1.051 121 V CA 1.450 63.715 62.300 -0.058 0.000 1.048 121 V CB -0.402 31.361 31.823 -0.101 0.000 0.666 121 V HN 0.274 nan 8.190 nan 0.000 0.456 122 L N 0.119 121.327 121.223 -0.024 0.000 2.046 122 L HA -0.166 4.178 4.340 0.006 0.000 0.208 122 L C 2.710 179.659 176.870 0.131 0.000 1.077 122 L CA 1.608 56.486 54.840 0.064 0.000 0.747 122 L CB -0.717 41.383 42.059 0.070 0.000 0.896 122 L HN 0.368 nan 8.230 nan 0.000 0.432 123 A N -0.080 122.785 122.820 0.075 0.000 1.972 123 A HA -0.204 4.119 4.320 0.006 0.000 0.219 123 A C 2.473 180.066 177.584 0.014 0.000 1.169 123 A CA 1.776 53.844 52.037 0.053 0.000 0.635 123 A CB -0.635 18.388 19.000 0.039 0.000 0.810 123 A HN 0.536 nan 8.150 nan 0.000 0.446 124 S N -0.932 114.771 115.700 0.006 0.000 2.474 124 S HA -0.045 4.428 4.470 0.006 0.000 0.235 124 S C 1.294 175.879 174.600 -0.025 0.000 0.997 124 S CA 1.182 59.373 58.200 -0.014 0.000 0.949 124 S CB -0.062 63.126 63.200 -0.020 0.000 0.766 124 S HN 0.376 nan 8.310 nan 0.000 0.517 125 K N 1.186 121.584 120.400 -0.004 0.000 2.440 125 K HA 0.281 4.605 4.320 0.006 0.000 0.206 125 K C -0.305 176.163 176.600 -0.220 0.000 1.025 125 K CA 0.008 56.271 56.287 -0.040 0.000 1.135 125 K CB -0.430 32.137 32.500 0.112 0.000 0.856 125 K HN 0.523 nan 8.250 nan 0.000 0.502 126 N N 0.001 118.602 118.700 -0.164 0.000 2.776 126 N HA -0.190 4.553 4.740 0.006 0.000 0.250 126 N C -1.073 174.235 175.510 -0.336 0.000 1.112 126 N CA 0.409 53.322 53.050 -0.228 0.000 0.733 126 N CB -1.653 36.674 38.487 -0.267 0.000 1.097 126 N HN 0.082 nan 8.380 nan 0.000 0.558 127 F N 0.955 120.854 119.950 -0.086 0.000 2.361 127 F HA 0.543 5.072 4.527 0.004 0.000 0.364 127 F C 1.631 177.492 175.800 0.101 0.000 1.120 127 F CA -0.360 57.564 58.000 -0.127 0.000 1.102 127 F CB 0.891 39.721 39.000 -0.284 0.000 1.183 127 F HN 0.057 nan 8.300 nan 0.000 0.476 128 G N 2.150 111.182 108.800 0.387 0.000 2.489 128 G HA2 0.014 3.977 3.960 0.006 0.000 0.271 128 G HA3 0.014 3.977 3.960 0.006 0.000 0.271 128 G C 0.745 175.823 174.900 0.297 0.000 1.427 128 G CA -0.372 44.901 45.100 0.288 0.000 1.057 128 G HN 0.528 nan 8.290 nan 0.000 0.532 129 D N -0.580 119.926 120.400 0.178 0.000 2.133 129 D HA -0.154 4.489 4.640 0.006 0.000 0.195 129 D C 2.127 178.493 176.300 0.110 0.000 0.997 129 D CA 1.325 55.402 54.000 0.129 0.000 0.840 129 D CB -0.053 40.794 40.800 0.078 0.000 0.947 129 D HN 0.513 nan 8.370 nan 0.000 0.452 130 K N -0.115 120.323 120.400 0.063 0.000 2.074 130 K HA -0.212 4.111 4.320 0.006 0.000 0.209 130 K C 2.137 178.668 176.600 -0.116 0.000 1.048 130 K CA 1.239 57.478 56.287 -0.080 0.000 0.926 130 K CB -0.198 32.176 32.500 -0.209 0.000 0.713 130 K HN 0.150 nan 8.250 nan 0.000 0.444 131 Y N 0.034 120.428 120.300 0.156 0.000 2.263 131 Y HA -0.036 4.516 4.550 0.004 0.000 0.292 131 Y C 2.382 178.443 175.900 0.270 0.000 1.130 131 Y CA 1.072 59.295 58.100 0.205 0.000 1.179 131 Y CB -0.407 38.210 38.460 0.262 0.000 0.998 131 Y HN 0.193 nan 8.280 nan 0.000 0.532 132 A N 0.336 123.363 122.820 0.345 0.000 1.933 132 A HA -0.218 4.105 4.320 0.006 0.000 0.218 132 A C 1.917 179.626 177.584 0.209 0.000 1.175 132 A CA 1.926 54.125 52.037 0.270 0.000 0.628 132 A CB -0.919 18.186 19.000 0.176 0.000 0.814 132 A HN 0.611 nan 8.150 nan 0.000 0.444 133 N N -0.008 118.769 118.700 0.128 0.000 2.244 133 N HA -0.047 4.696 4.740 0.006 0.000 0.183 133 N C 1.941 177.472 175.510 0.034 0.000 1.016 133 N CA 0.824 53.913 53.050 0.063 0.000 0.866 133 N CB -0.203 38.295 38.487 0.018 0.000 0.980 133 N HN 0.509 nan 8.380 nan 0.000 0.430 134 A N 0.549 123.378 122.820 0.015 0.000 1.898 134 A HA -0.122 4.202 4.320 0.006 0.000 0.216 134 A C 1.622 179.117 177.584 -0.149 0.000 1.181 134 A CA 0.973 52.946 52.037 -0.106 0.000 0.620 134 A CB -0.914 17.984 19.000 -0.170 0.000 0.819 134 A HN 0.408 nan 8.150 nan 0.000 0.442 135 W N -0.300 121.003 121.300 0.005 0.000 2.402 135 W HA 0.056 4.720 4.660 0.007 0.000 0.286 135 W C 2.679 179.196 176.519 -0.003 0.000 1.221 135 W CA 1.194 58.540 57.345 0.000 0.000 1.257 135 W CB -0.101 29.371 29.460 0.020 0.000 1.120 135 W HN 0.381 nan 8.180 nan 0.000 0.551 136 A N 0.334 123.269 122.820 0.192 0.000 1.972 136 A HA -0.195 4.128 4.320 0.006 0.000 0.219 136 A C 1.862 179.477 177.584 0.051 0.000 1.169 136 A CA 1.625 53.734 52.037 0.120 0.000 0.635 136 A CB -0.517 18.537 19.000 0.090 0.000 0.810 136 A HN 0.303 nan 8.150 nan 0.000 0.446 137 K N -1.005 119.392 120.400 -0.006 0.000 2.097 137 K HA -0.033 4.291 4.320 0.006 0.000 0.205 137 K C 1.829 178.370 176.600 -0.099 0.000 1.050 137 K CA 1.165 57.415 56.287 -0.062 0.000 0.938 137 K CB -0.236 32.205 32.500 -0.099 0.000 0.718 137 K HN 0.402 nan 8.250 nan 0.000 0.442 138 L N 0.667 121.816 121.223 -0.123 0.000 2.109 138 L HA -0.084 4.259 4.340 0.006 0.000 0.207 138 L C 1.865 178.677 176.870 -0.095 0.000 1.086 138 L CA 1.315 56.049 54.840 -0.176 0.000 0.760 138 L CB -0.117 41.782 42.059 -0.265 0.000 0.910 138 L HN -0.133 nan 8.230 nan 0.000 0.437 139 V N 0.218 120.160 119.914 0.047 0.000 2.407 139 V HA -0.262 3.862 4.120 0.006 0.000 0.248 139 V C 2.795 178.930 176.094 0.068 0.000 1.055 139 V CA 1.492 63.883 62.300 0.151 0.000 1.049 139 V CB -1.282 30.678 31.823 0.228 0.000 0.662 139 V HN 0.592 nan 8.190 nan 0.000 0.455 140 A N -0.272 122.556 122.820 0.014 0.000 2.019 140 A HA -0.145 4.178 4.320 0.006 0.000 0.219 140 A C 2.361 179.895 177.584 -0.083 0.000 1.164 140 A CA 1.869 53.895 52.037 -0.019 0.000 0.644 140 A CB -0.545 18.440 19.000 -0.025 0.000 0.805 140 A HN 0.366 nan 8.150 nan 0.000 0.449 141 V N -0.464 119.366 119.914 -0.140 0.000 2.358 141 V HA -0.213 3.910 4.120 0.006 0.000 0.246 141 V C 2.531 178.488 176.094 -0.228 0.000 1.047 141 V CA 1.968 64.149 62.300 -0.198 0.000 1.035 141 V CB -0.667 30.988 31.823 -0.280 0.000 0.658 141 V HN 0.393 nan 8.190 nan 0.000 0.452 142 V N -0.517 119.231 119.914 -0.276 0.000 2.427 142 V HA -0.273 3.851 4.120 0.006 0.000 0.248 142 V C 2.400 178.311 176.094 -0.305 0.000 1.051 142 V CA 1.755 63.847 62.300 -0.348 0.000 1.048 142 V CB -0.743 30.776 31.823 -0.507 0.000 0.666 142 V HN 0.559 nan 8.190 nan 0.000 0.456 143 Q N 0.061 119.739 119.800 -0.203 0.000 2.170 143 Q HA -0.148 4.195 4.340 0.006 0.000 0.203 143 Q C 2.353 178.299 176.000 -0.090 0.000 0.976 143 Q CA 1.589 57.322 55.803 -0.117 0.000 0.858 143 Q CB -0.394 28.342 28.738 -0.003 0.000 0.907 143 Q HN 0.680 nan 8.270 nan 0.000 0.433 144 A N 0.646 123.412 122.820 -0.091 0.000 2.070 144 A HA -0.020 4.304 4.320 0.006 0.000 0.220 144 A C 2.029 179.574 177.584 -0.064 0.000 1.159 144 A CA 1.411 53.408 52.037 -0.067 0.000 0.656 144 A CB -0.296 18.663 19.000 -0.069 0.000 0.800 144 A HN 0.358 nan 8.150 nan 0.000 0.453 145 A N -1.255 121.512 122.820 -0.089 0.000 2.308 145 A HA 0.558 4.881 4.320 0.006 0.000 0.217 145 A C 0.824 178.370 177.584 -0.063 0.000 1.216 145 A CA -0.144 51.853 52.037 -0.067 0.000 0.864 145 A CB -0.093 18.868 19.000 -0.066 0.000 0.902 145 A HN 0.398 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.174 121.223 -0.081 0.000 2.949 146 L HA 0.000 4.343 4.340 0.006 0.000 0.249 146 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 146 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502