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 3g52_1_A 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 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 V N 6.223 126.107 119.914 -0.051 0.000 2.490 3 V HA -0.053 4.067 4.120 0.002 0.000 0.250 3 V C 1.504 177.462 176.094 -0.227 0.000 1.061 3 V CA 1.981 64.173 62.300 -0.180 0.000 1.064 3 V CB -0.722 30.930 31.823 -0.284 0.000 0.670 3 V HN 0.944 nan 8.190 nan 0.000 0.461 4 Y N 0.501 120.767 120.300 -0.057 0.000 2.242 4 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 4 Y C 2.527 178.395 175.900 -0.054 0.000 1.137 4 Y CA 1.886 59.954 58.100 -0.054 0.000 1.181 4 Y CB -0.353 38.082 38.460 -0.042 0.000 0.989 4 Y HN 0.335 nan 8.280 nan 0.000 0.527 5 D N -0.497 119.957 120.400 0.091 0.000 2.149 5 D HA -0.106 4.535 4.640 0.002 0.000 0.201 5 D C 2.233 178.525 176.300 -0.013 0.000 0.972 5 D CA 1.218 55.238 54.000 0.033 0.000 0.835 5 D CB -0.325 40.489 40.800 0.023 0.000 0.966 5 D HN 0.335 nan 8.370 nan 0.000 0.476 6 A N 1.186 123.981 122.820 -0.043 0.000 1.898 6 A HA -0.015 4.306 4.320 0.002 0.000 0.216 6 A C 2.315 179.840 177.584 -0.099 0.000 1.181 6 A CA 1.920 53.912 52.037 -0.075 0.000 0.620 6 A CB -0.575 18.366 19.000 -0.100 0.000 0.819 6 A HN 0.221 nan 8.150 nan 0.000 0.442 7 A N -0.189 122.560 122.820 -0.118 0.000 1.972 7 A HA 0.205 4.526 4.320 0.002 0.000 0.219 7 A C 2.366 179.900 177.584 -0.082 0.000 1.169 7 A CA 1.765 53.723 52.037 -0.132 0.000 0.635 7 A CB -0.807 18.097 19.000 -0.159 0.000 0.810 7 A HN 1.052 nan 8.150 nan 0.000 0.446 8 A N -1.169 121.624 122.820 -0.044 0.000 2.121 8 A HA -0.097 4.224 4.320 0.002 0.000 0.218 8 A C 1.892 179.450 177.584 -0.043 0.000 1.154 8 A CA 1.241 53.261 52.037 -0.028 0.000 0.679 8 A CB -0.283 18.714 19.000 -0.004 0.000 0.795 8 A HN 0.474 nan 8.150 nan 0.000 0.458 9 Q N -0.403 119.363 119.800 -0.057 0.000 2.472 9 Q HA 0.106 4.447 4.340 0.002 0.000 0.208 9 Q C 0.177 176.131 176.000 -0.077 0.000 0.958 9 Q CA 0.401 56.168 55.803 -0.060 0.000 0.932 9 Q CB -0.222 28.480 28.738 -0.061 0.000 1.007 9 Q HN 0.640 nan 8.270 nan 0.000 0.508 10 L N 2.919 124.087 121.223 -0.092 0.000 2.395 10 L HA 0.097 4.438 4.340 0.002 0.000 0.268 10 L C 0.763 177.581 176.870 -0.085 0.000 1.223 10 L CA -0.377 54.397 54.840 -0.111 0.000 1.093 10 L CB -0.504 41.472 42.059 -0.139 0.000 1.349 10 L HN 0.026 nan 8.230 nan 0.000 0.427 11 T N -1.974 112.536 114.554 -0.073 0.000 2.726 11 T HA 0.311 4.662 4.350 0.002 0.000 0.294 11 T C 1.509 176.176 174.700 -0.055 0.000 1.013 11 T CA -0.057 62.010 62.100 -0.056 0.000 0.996 11 T CB 1.551 70.391 68.868 -0.047 0.000 1.016 11 T HN 0.402 nan 8.240 nan 0.000 0.529 12 A N 0.778 123.575 122.820 -0.040 0.000 1.892 12 A HA -0.152 4.169 4.320 0.002 0.000 0.218 12 A C 2.079 179.644 177.584 -0.033 0.000 1.188 12 A CA 1.973 53.991 52.037 -0.032 0.000 0.631 12 A CB -1.139 17.849 19.000 -0.021 0.000 0.822 12 A HN 0.922 nan 8.150 nan 0.000 0.447 13 D N -0.366 120.012 120.400 -0.036 0.000 2.117 13 D HA -0.091 4.549 4.640 0.002 0.000 0.197 13 D C 2.103 178.370 176.300 -0.055 0.000 0.987 13 D CA 1.494 55.471 54.000 -0.038 0.000 0.829 13 D CB -0.431 40.344 40.800 -0.042 0.000 0.961 13 D HN 0.262 nan 8.370 nan 0.000 0.460 14 V N 1.371 121.240 119.914 -0.076 0.000 2.307 14 V HA -0.213 3.908 4.120 0.002 0.000 0.245 14 V C 2.377 178.396 176.094 -0.126 0.000 1.045 14 V CA 1.460 63.693 62.300 -0.111 0.000 1.024 14 V CB -0.356 31.390 31.823 -0.128 0.000 0.651 14 V HN 0.147 nan 8.190 nan 0.000 0.449 15 K N 0.082 120.419 120.400 -0.105 0.000 2.097 15 K HA -0.244 4.077 4.320 0.002 0.000 0.206 15 K C 2.254 178.827 176.600 -0.044 0.000 1.049 15 K CA 1.534 57.761 56.287 -0.100 0.000 0.933 15 K CB -0.196 32.259 32.500 -0.075 0.000 0.717 15 K HN 0.209 nan 8.250 nan 0.000 0.442 16 K N 1.500 121.894 120.400 -0.010 0.000 2.057 16 K HA -0.142 4.179 4.320 0.002 0.000 0.207 16 K C 1.482 178.145 176.600 0.105 0.000 1.049 16 K CA 1.714 58.028 56.287 0.044 0.000 0.931 16 K CB -0.118 32.406 32.500 0.041 0.000 0.714 16 K HN 0.042 nan 8.250 nan 0.000 0.440 17 D N 0.133 120.584 120.400 0.086 0.000 2.144 17 D HA -0.122 4.519 4.640 0.002 0.000 0.200 17 D C 1.876 178.348 176.300 0.286 0.000 0.978 17 D CA 0.918 55.052 54.000 0.224 0.000 0.833 17 D CB -0.030 40.785 40.800 0.027 0.000 0.961 17 D HN 0.205 nan 8.370 nan 0.000 0.470 18 L N 0.378 121.619 121.223 0.030 0.000 2.027 18 L HA -0.117 4.224 4.340 0.002 0.000 0.206 18 L C 2.628 179.639 176.870 0.235 0.000 1.074 18 L CA 1.119 55.910 54.840 -0.081 0.000 0.745 18 L CB -0.233 41.535 42.059 -0.486 0.000 0.898 18 L HN -0.064 nan 8.230 nan 0.000 0.433 19 R N -0.110 120.486 120.500 0.160 0.000 2.073 19 R HA -0.148 4.193 4.340 0.002 0.000 0.234 19 R C 1.950 178.403 176.300 0.256 0.000 1.134 19 R CA 1.513 57.745 56.100 0.221 0.000 0.952 19 R CB -0.433 29.948 30.300 0.136 0.000 0.850 19 R HN 0.366 nan 8.270 nan 0.000 0.433 20 D N 0.340 120.884 120.400 0.240 0.000 2.117 20 D HA -0.131 4.510 4.640 0.002 0.000 0.197 20 D C 2.083 178.478 176.300 0.159 0.000 0.987 20 D CA 1.950 56.087 54.000 0.228 0.000 0.829 20 D CB -0.238 40.745 40.800 0.306 0.000 0.961 20 D HN 0.236 nan 8.370 nan 0.000 0.460 21 S N -0.400 115.383 115.700 0.138 0.000 2.406 21 S HA -0.130 4.341 4.470 0.002 0.000 0.228 21 S C 2.026 176.529 174.600 -0.161 0.000 1.020 21 S CA 0.250 58.259 58.200 -0.319 0.000 0.965 21 S CB -0.901 62.157 63.200 -0.236 0.000 0.798 21 S HN 0.505 nan 8.310 nan 0.000 0.488 22 W N 2.929 124.235 121.300 0.010 0.000 2.402 22 W HA -0.052 4.609 4.660 0.001 0.000 0.286 22 W C 2.103 178.579 176.519 -0.071 0.000 1.221 22 W CA 1.450 58.791 57.345 -0.006 0.000 1.257 22 W CB -0.168 29.396 29.460 0.173 0.000 1.120 22 W HN 0.388 nan 8.180 nan 0.000 0.551 23 K N 0.453 120.819 120.400 -0.057 0.000 2.103 23 K HA -0.206 4.115 4.320 0.002 0.000 0.207 23 K C 1.666 178.108 176.600 -0.262 0.000 1.048 23 K CA 1.921 58.118 56.287 -0.151 0.000 0.930 23 K CB -0.262 32.232 32.500 -0.010 0.000 0.716 23 K HN 0.069 nan 8.250 nan 0.000 0.444 24 V N 0.817 120.578 119.914 -0.255 0.000 2.300 24 V HA -0.182 3.939 4.120 0.002 0.000 0.241 24 V C 2.188 178.058 176.094 -0.373 0.000 1.034 24 V CA 1.224 63.377 62.300 -0.245 0.000 1.021 24 V CB -0.301 31.436 31.823 -0.143 0.000 0.662 24 V HN 0.192 nan 8.190 nan 0.000 0.458 25 I N 1.714 121.987 120.570 -0.496 0.000 2.315 25 I HA -0.100 4.071 4.170 0.002 0.000 0.248 25 I C 2.444 178.118 176.117 -0.738 0.000 1.117 25 I CA 1.766 62.752 61.300 -0.523 0.000 1.404 25 I CB -1.183 36.523 38.000 -0.490 0.000 1.071 25 I HN 0.310 nan 8.210 nan 0.000 0.419 26 G N -0.425 107.628 108.800 -1.244 0.000 2.679 26 G HA2 -0.165 3.796 3.960 0.002 0.000 0.212 26 G HA3 -0.165 3.796 3.960 0.002 0.000 0.212 26 G C 1.707 176.125 174.900 -0.803 0.000 1.137 26 G CA 0.885 44.998 45.100 -1.645 0.000 0.787 26 G HN 0.515 nan 8.290 nan 0.000 0.534 27 S N -0.671 114.699 115.700 -0.549 0.000 2.481 27 S HA -0.025 4.446 4.470 0.002 0.000 0.231 27 S C 0.765 175.216 174.600 -0.248 0.000 0.996 27 S CA 0.934 58.941 58.200 -0.323 0.000 0.942 27 S CB 0.220 63.279 63.200 -0.234 0.000 0.768 27 S HN 0.202 nan 8.310 nan 0.000 0.520 28 D N 0.527 120.761 120.400 -0.276 0.000 2.443 28 D HA 0.353 4.994 4.640 0.002 0.000 0.281 28 D C 0.588 176.763 176.300 -0.209 0.000 1.210 28 D CA -0.454 53.430 54.000 -0.193 0.000 0.875 28 D CB 0.670 41.379 40.800 -0.151 0.000 1.125 28 D HN 0.090 nan 8.370 nan 0.000 0.503 29 K N 1.052 121.326 120.400 -0.209 0.000 2.057 29 K HA -0.149 4.172 4.320 0.002 0.000 0.207 29 K C 1.746 178.285 176.600 -0.102 0.000 1.049 29 K CA 0.860 57.033 56.287 -0.190 0.000 0.931 29 K CB 0.330 32.700 32.500 -0.216 0.000 0.714 29 K HN 0.199 nan 8.250 nan 0.000 0.440 30 K N 0.662 121.025 120.400 -0.061 0.000 2.001 30 K HA -0.125 4.196 4.320 0.002 0.000 0.208 30 K C 2.227 178.800 176.600 -0.045 0.000 1.048 30 K CA 1.632 57.901 56.287 -0.029 0.000 0.932 30 K CB -0.298 32.197 32.500 -0.009 0.000 0.715 30 K HN 0.202 nan 8.250 nan 0.000 0.437 31 G N 0.868 109.631 108.800 -0.062 0.000 2.421 31 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 31 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 31 G C 1.313 176.165 174.900 -0.080 0.000 1.171 31 G CA 0.767 45.829 45.100 -0.063 0.000 0.775 31 G HN 0.301 nan 8.290 nan 0.000 0.543 32 N N 1.062 119.695 118.700 -0.112 0.000 2.354 32 N HA -0.038 4.703 4.740 0.002 0.000 0.179 32 N C 2.307 177.748 175.510 -0.116 0.000 1.021 32 N CA 1.053 54.025 53.050 -0.130 0.000 0.887 32 N CB -0.489 37.886 38.487 -0.186 0.000 0.974 32 N HN 0.317 nan 8.380 nan 0.000 0.437 33 G N 0.781 109.521 108.800 -0.099 0.000 2.404 33 G HA2 -0.148 3.813 3.960 0.002 0.000 0.215 33 G HA3 -0.148 3.813 3.960 0.002 0.000 0.215 33 G C 1.660 176.519 174.900 -0.069 0.000 1.174 33 G CA 0.534 45.586 45.100 -0.080 0.000 0.780 33 G HN 0.170 nan 8.290 nan 0.000 0.537 34 V N 1.507 121.392 119.914 -0.048 0.000 2.427 34 V HA -0.077 4.044 4.120 0.002 0.000 0.248 34 V C 3.291 179.352 176.094 -0.056 0.000 1.051 34 V CA 1.823 64.106 62.300 -0.028 0.000 1.048 34 V CB -0.648 31.172 31.823 -0.006 0.000 0.666 34 V HN 0.466 nan 8.190 nan 0.000 0.456 35 A N -0.106 122.674 122.820 -0.068 0.000 1.902 35 A HA -0.203 4.118 4.320 0.002 0.000 0.217 35 A C 2.164 179.684 177.584 -0.106 0.000 1.181 35 A CA 2.073 54.065 52.037 -0.075 0.000 0.623 35 A CB -0.547 18.409 19.000 -0.075 0.000 0.818 35 A HN 0.451 nan 8.150 nan 0.000 0.443 36 L N -0.959 120.188 121.223 -0.126 0.000 2.017 36 L HA -0.156 4.185 4.340 0.002 0.000 0.208 36 L C 2.414 179.142 176.870 -0.237 0.000 1.073 36 L CA 1.994 56.739 54.840 -0.158 0.000 0.745 36 L CB -0.426 41.544 42.059 -0.149 0.000 0.894 36 L HN 0.291 nan 8.230 nan 0.000 0.432 37 M N -0.729 118.710 119.600 -0.269 0.000 2.099 37 M HA -0.133 4.348 4.480 0.002 0.000 0.262 37 M C 2.351 178.263 176.300 -0.647 0.000 1.067 37 M CA 2.146 57.125 55.300 -0.536 0.000 1.124 37 M CB -1.842 30.552 32.600 -0.345 0.000 1.353 37 M HN 0.558 nan 8.290 nan 0.000 0.410 38 T N -2.709 111.709 114.554 -0.228 0.000 2.833 38 T HA -0.096 4.255 4.350 0.002 0.000 0.269 38 T C 1.767 176.422 174.700 -0.075 0.000 1.054 38 T CA 1.898 63.975 62.100 -0.039 0.000 1.135 38 T CB -0.859 68.022 68.868 0.022 0.000 0.869 38 T HN 0.279 nan 8.240 nan 0.000 0.466 39 T N 2.130 116.605 114.554 -0.133 0.000 2.812 39 T HA 0.090 4.441 4.350 0.002 0.000 0.264 39 T C 1.777 176.405 174.700 -0.120 0.000 1.042 39 T CA 1.062 63.105 62.100 -0.095 0.000 1.140 39 T CB -0.482 68.332 68.868 -0.091 0.000 0.870 39 T HN 0.262 nan 8.240 nan 0.000 0.445 40 L N 0.763 121.834 121.223 -0.254 0.000 2.012 40 L HA -0.026 4.315 4.340 0.002 0.000 0.210 40 L C 1.872 178.667 176.870 -0.124 0.000 1.073 40 L CA 1.880 56.567 54.840 -0.256 0.000 0.748 40 L CB -0.853 40.935 42.059 -0.451 0.000 0.891 40 L HN 0.131 nan 8.230 nan 0.000 0.431 41 F N 0.069 119.984 119.950 -0.059 0.000 2.186 41 F HA -0.028 4.500 4.527 0.001 0.000 0.299 41 F C 2.553 178.342 175.800 -0.018 0.000 1.090 41 F CA 0.814 58.788 58.000 -0.043 0.000 1.307 41 F CB -1.690 37.261 39.000 -0.080 0.000 1.019 41 F HN 0.210 nan 8.300 nan 0.000 0.489 42 A N -0.072 122.837 122.820 0.148 0.000 1.898 42 A HA -0.130 4.191 4.320 0.002 0.000 0.216 42 A C 1.895 179.515 177.584 0.061 0.000 1.181 42 A CA 1.906 53.994 52.037 0.085 0.000 0.620 42 A CB -0.657 18.372 19.000 0.049 0.000 0.819 42 A HN 0.265 nan 8.150 nan 0.000 0.442 43 D N -0.674 119.752 120.400 0.043 0.000 2.305 43 D HA 0.019 4.660 4.640 0.002 0.000 0.206 43 D C -0.246 176.085 176.300 0.051 0.000 0.974 43 D CA 0.647 54.669 54.000 0.035 0.000 0.871 43 D CB -0.154 40.656 40.800 0.016 0.000 0.947 43 D HN 0.418 nan 8.370 nan 0.000 0.516 44 N N 0.606 119.351 118.700 0.075 0.000 2.765 44 N HA 0.120 4.861 4.740 0.002 0.000 0.277 44 N C 0.648 176.243 175.510 0.141 0.000 1.750 44 N CA -0.103 53.006 53.050 0.098 0.000 0.827 44 N CB 1.109 39.656 38.487 0.100 0.000 1.200 44 N HN -0.087 nan 8.380 nan 0.000 0.494 45 Q N 0.528 120.395 119.800 0.111 0.000 2.248 45 Q HA -0.217 4.123 4.340 0.002 0.000 0.208 45 Q C 1.479 177.537 176.000 0.098 0.000 0.984 45 Q CA 1.131 56.996 55.803 0.104 0.000 0.875 45 Q CB 0.114 28.888 28.738 0.059 0.000 0.910 45 Q HN 0.616 nan 8.270 nan 0.000 0.433 46 E N 0.393 120.648 120.200 0.092 0.000 2.472 46 E HA -0.130 4.221 4.350 0.002 0.000 0.200 46 E C 1.319 177.978 176.600 0.098 0.000 1.046 46 E CA 1.536 57.976 56.400 0.067 0.000 0.871 46 E CB -0.112 29.624 29.700 0.060 0.000 0.806 46 E HN 0.379 nan 8.360 nan 0.000 0.533 47 T N -2.008 112.678 114.554 0.220 0.000 3.044 47 T HA 0.214 4.565 4.350 0.002 0.000 0.250 47 T C 2.070 177.059 174.700 0.481 0.000 1.081 47 T CA -0.081 62.264 62.100 0.408 0.000 1.040 47 T CB -0.397 68.778 68.868 0.511 0.000 0.962 47 T HN 0.095 nan 8.240 nan 0.000 0.506 48 I N 2.097 122.849 120.570 0.303 0.000 2.248 48 I HA -0.094 4.077 4.170 0.002 0.000 0.248 48 I C 2.947 179.137 176.117 0.120 0.000 1.107 48 I CA 1.447 62.844 61.300 0.161 0.000 1.373 48 I CB -0.835 37.129 38.000 -0.060 0.000 1.055 48 I HN 0.453 nan 8.210 nan 0.000 0.418 49 G N 0.180 108.972 108.800 -0.014 0.000 2.475 49 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 49 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 49 G C 1.386 176.220 174.900 -0.110 0.000 1.125 49 G CA 0.734 45.762 45.100 -0.119 0.000 0.755 49 G HN 0.320 nan 8.290 nan 0.000 0.565 50 Y N -0.409 119.883 120.300 -0.014 0.000 2.352 50 Y HA 0.119 4.670 4.550 0.002 0.000 0.292 50 Y C 1.453 177.131 175.900 -0.370 0.000 1.136 50 Y CA 0.179 58.147 58.100 -0.219 0.000 1.227 50 Y CB -0.267 37.979 38.460 -0.357 0.000 0.991 50 Y HN 0.203 nan 8.280 nan 0.000 0.545 51 F N -0.074 119.941 119.950 0.108 0.000 2.798 51 F HA 0.219 4.747 4.527 0.001 0.000 0.291 51 F C 1.755 177.514 175.800 -0.068 0.000 1.174 51 F CA -0.437 57.563 58.000 0.000 0.000 1.392 51 F CB -0.283 38.706 39.000 -0.019 0.000 0.966 51 F HN -0.119 nan 8.300 nan 0.000 0.509 52 K N 1.136 121.565 120.400 0.048 0.000 2.113 52 K HA -0.245 4.076 4.320 0.002 0.000 0.208 52 K C 2.388 178.992 176.600 0.006 0.000 1.047 52 K CA 1.461 57.751 56.287 0.005 0.000 0.928 52 K CB -0.036 32.454 32.500 -0.016 0.000 0.716 52 K HN 0.280 nan 8.250 nan 0.000 0.446 53 R N 0.632 121.140 120.500 0.013 0.000 2.152 53 R HA -0.076 4.265 4.340 0.002 0.000 0.232 53 R C 1.955 178.268 176.300 0.021 0.000 1.117 53 R CA 1.095 57.203 56.100 0.012 0.000 0.981 53 R CB -0.123 30.183 30.300 0.010 0.000 0.870 53 R HN 0.269 nan 8.270 nan 0.000 0.451 54 L N -0.030 121.214 121.223 0.035 0.000 2.478 54 L HA 0.106 4.447 4.340 0.002 0.000 0.223 54 L C 1.423 178.290 176.870 -0.005 0.000 1.140 54 L CA 0.502 55.356 54.840 0.025 0.000 0.842 54 L CB -0.545 41.532 42.059 0.030 0.000 0.953 54 L HN 0.548 nan 8.230 nan 0.000 0.452 55 G N 0.693 109.482 108.800 -0.018 0.000 2.498 55 G HA2 -0.336 3.625 3.960 0.002 0.000 0.251 55 G HA3 -0.336 3.625 3.960 0.002 0.000 0.251 55 G C -0.311 174.551 174.900 -0.063 0.000 1.170 55 G CA 0.058 45.139 45.100 -0.031 0.000 0.944 55 G HN 0.283 nan 8.290 nan 0.000 0.567 56 D N 1.426 121.793 120.400 -0.056 0.000 2.435 56 D HA 0.365 5.006 4.640 0.002 0.000 0.230 56 D C 1.972 178.218 176.300 -0.091 0.000 1.215 56 D CA 0.562 54.517 54.000 -0.074 0.000 0.947 56 D CB 0.613 41.385 40.800 -0.047 0.000 1.048 56 D HN 1.141 nan 8.370 nan 0.000 0.512 57 V N 1.904 121.713 119.914 -0.175 0.000 3.078 57 V HA -0.136 3.984 4.120 0.002 0.000 0.265 57 V C 1.865 177.901 176.094 -0.096 0.000 1.122 57 V CA 1.535 63.711 62.300 -0.206 0.000 1.141 57 V CB -0.942 30.494 31.823 -0.645 0.000 0.735 57 V HN 0.492 nan 8.190 nan 0.000 0.498 58 S N -0.066 115.583 115.700 -0.085 0.000 2.507 58 S HA -0.154 4.317 4.470 0.002 0.000 0.235 58 S C 1.802 176.399 174.600 -0.005 0.000 0.988 58 S CA 1.202 59.386 58.200 -0.028 0.000 0.944 58 S CB -0.577 62.604 63.200 -0.032 0.000 0.762 58 S HN 0.752 nan 8.310 nan 0.000 0.526 59 Q N 0.982 120.776 119.800 -0.010 0.000 2.435 59 Q HA 0.222 4.563 4.340 0.002 0.000 0.207 59 Q C 1.722 177.731 176.000 0.015 0.000 0.956 59 Q CA 0.263 56.067 55.803 0.001 0.000 0.917 59 Q CB -0.486 28.250 28.738 -0.003 0.000 0.997 59 Q HN 0.742 nan 8.270 nan 0.000 0.497 60 G N 1.612 110.430 108.800 0.030 0.000 2.622 60 G HA2 -0.463 3.498 3.960 0.002 0.000 0.307 60 G HA3 -0.463 3.498 3.960 0.002 0.000 0.307 60 G C 0.643 175.566 174.900 0.038 0.000 1.226 60 G CA 0.636 45.763 45.100 0.045 0.000 0.997 60 G HN 0.344 nan 8.290 nan 0.000 0.551 61 M N 1.421 121.037 119.600 0.027 0.000 2.267 61 M HA 0.165 4.646 4.480 0.002 0.000 0.263 61 M C 2.667 178.979 176.300 0.021 0.000 1.063 61 M CA 2.771 58.084 55.300 0.022 0.000 1.090 61 M CB -0.670 31.937 32.600 0.012 0.000 1.392 61 M HN 1.241 nan 8.290 nan 0.000 0.422 62 A N -0.388 122.443 122.820 0.017 0.000 2.119 62 A HA -0.035 4.286 4.320 0.002 0.000 0.217 62 A C 1.182 178.776 177.584 0.016 0.000 1.153 62 A CA 0.621 52.666 52.037 0.014 0.000 0.692 62 A CB -0.831 18.174 19.000 0.009 0.000 0.799 62 A HN 0.572 nan 8.150 nan 0.000 0.458 63 N N 0.870 119.583 118.700 0.022 0.000 2.415 63 N HA 0.038 4.779 4.740 0.002 0.000 0.246 63 N C -0.410 175.121 175.510 0.036 0.000 1.078 63 N CA -0.156 52.908 53.050 0.024 0.000 0.942 63 N CB 0.604 39.105 38.487 0.023 0.000 1.140 63 N HN 0.161 nan 8.380 nan 0.000 0.501 64 D N 3.400 123.820 120.400 0.032 0.000 2.123 64 D HA -0.158 4.483 4.640 0.002 0.000 0.196 64 D C 1.165 177.499 176.300 0.056 0.000 0.992 64 D CA 1.402 55.425 54.000 0.039 0.000 0.833 64 D CB 0.440 41.258 40.800 0.030 0.000 0.954 64 D HN 0.609 nan 8.370 nan 0.000 0.455 65 K N 0.049 120.483 120.400 0.056 0.000 2.097 65 K HA -0.103 4.218 4.320 0.002 0.000 0.205 65 K C 2.077 178.748 176.600 0.119 0.000 1.050 65 K CA 0.312 56.646 56.287 0.077 0.000 0.938 65 K CB -0.113 32.422 32.500 0.058 0.000 0.718 65 K HN 0.035 nan 8.250 nan 0.000 0.442 66 L N 1.462 122.748 121.223 0.105 0.000 2.093 66 L HA -0.104 4.237 4.340 0.002 0.000 0.208 66 L C 2.321 179.289 176.870 0.163 0.000 1.085 66 L CA 1.548 56.477 54.840 0.149 0.000 0.755 66 L CB -0.349 41.778 42.059 0.113 0.000 0.904 66 L HN 0.005 nan 8.230 nan 0.000 0.435 67 R N -0.809 119.755 120.500 0.106 0.000 2.081 67 R HA -0.105 4.236 4.340 0.002 0.000 0.235 67 R C 2.163 178.519 176.300 0.093 0.000 1.131 67 R CA 1.351 57.501 56.100 0.083 0.000 0.960 67 R CB -0.708 29.625 30.300 0.056 0.000 0.856 67 R HN 0.527 nan 8.270 nan 0.000 0.436 68 G N -0.744 108.118 108.800 0.104 0.000 2.408 68 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 68 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 68 G C 1.235 176.211 174.900 0.127 0.000 1.150 68 G CA 1.220 46.381 45.100 0.100 0.000 0.776 68 G HN 0.515 nan 8.290 nan 0.000 0.542 69 H N 0.922 120.044 119.070 0.087 0.000 2.326 69 H HA 0.016 4.573 4.556 0.002 0.000 0.301 69 H C 2.690 178.082 175.328 0.107 0.000 1.081 69 H CA 2.000 58.114 56.048 0.110 0.000 1.334 69 H CB -0.104 29.742 29.762 0.139 0.000 1.385 69 H HN 0.262 nan 8.280 nan 0.000 0.504 70 S N 0.034 115.742 115.700 0.014 0.000 2.368 70 S HA -0.106 4.365 4.470 0.002 0.000 0.225 70 S C 2.282 176.856 174.600 -0.043 0.000 1.030 70 S CA 1.366 59.534 58.200 -0.054 0.000 0.999 70 S CB -0.227 62.993 63.200 0.033 0.000 0.844 70 S HN 0.408 nan 8.310 nan 0.000 0.459 71 I N 1.397 121.982 120.570 0.026 0.000 2.179 71 I HA -0.182 3.989 4.170 0.002 0.000 0.242 71 I C 2.481 178.703 176.117 0.175 0.000 1.088 71 I CA 1.176 62.531 61.300 0.091 0.000 1.357 71 I CB -0.828 37.251 38.000 0.132 0.000 1.051 71 I HN 0.267 nan 8.210 nan 0.000 0.409 72 T N 1.403 116.028 114.554 0.118 0.000 2.788 72 T HA -0.194 4.157 4.350 0.002 0.000 0.268 72 T C 1.958 176.716 174.700 0.096 0.000 1.044 72 T CA 1.238 63.423 62.100 0.140 0.000 1.139 72 T CB -0.364 68.539 68.868 0.058 0.000 0.867 72 T HN 0.336 nan 8.240 nan 0.000 0.454 73 L N 0.392 121.587 121.223 -0.047 0.000 2.083 73 L HA -0.097 4.244 4.340 0.002 0.000 0.209 73 L C 2.236 179.105 176.870 -0.001 0.000 1.083 73 L CA 1.347 56.164 54.840 -0.037 0.000 0.752 73 L CB -0.332 41.637 42.059 -0.150 0.000 0.899 73 L HN 0.187 nan 8.230 nan 0.000 0.433 74 M N -1.344 118.253 119.600 -0.005 0.000 2.296 74 M HA -0.190 4.291 4.480 0.002 0.000 0.265 74 M C 2.046 178.294 176.300 -0.086 0.000 1.064 74 M CA 1.545 56.843 55.300 -0.004 0.000 1.109 74 M CB -1.097 31.472 32.600 -0.052 0.000 1.396 74 M HN 0.307 nan 8.290 nan 0.000 0.430 75 Y N 0.114 120.428 120.300 0.023 0.000 2.516 75 Y HA 0.051 4.602 4.550 0.002 0.000 0.291 75 Y C 2.461 178.274 175.900 -0.146 0.000 1.131 75 Y CA 0.968 59.062 58.100 -0.010 0.000 1.281 75 Y CB -0.627 37.832 38.460 -0.001 0.000 1.013 75 Y HN 0.246 nan 8.280 nan 0.000 0.554 76 A N -0.229 122.530 122.820 -0.102 0.000 1.929 76 A HA -0.078 4.243 4.320 0.002 0.000 0.216 76 A C 2.108 179.164 177.584 -0.880 0.000 1.176 76 A CA 1.112 52.905 52.037 -0.405 0.000 0.628 76 A CB -0.806 18.077 19.000 -0.194 0.000 0.816 76 A HN 0.441 nan 8.150 nan 0.000 0.444 77 L N -0.975 119.893 121.223 -0.593 0.000 2.109 77 L HA -0.184 4.157 4.340 0.002 0.000 0.207 77 L C 2.796 179.206 176.870 -0.766 0.000 1.086 77 L CA 1.536 55.988 54.840 -0.646 0.000 0.760 77 L CB -0.428 41.290 42.059 -0.569 0.000 0.910 77 L HN 0.477 nan 8.230 nan 0.000 0.437 78 Q N 0.726 120.178 119.800 -0.581 0.000 2.084 78 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 78 Q C 1.992 177.856 176.000 -0.228 0.000 0.978 78 Q CA 1.782 57.381 55.803 -0.339 0.000 0.844 78 Q CB -0.244 28.524 28.738 0.050 0.000 0.898 78 Q HN 0.319 nan 8.270 nan 0.000 0.426 79 N N -0.536 118.023 118.700 -0.235 0.000 2.043 79 N HA -0.157 4.584 4.740 0.002 0.000 0.193 79 N C 1.359 176.822 175.510 -0.078 0.000 1.037 79 N CA 1.573 54.530 53.050 -0.155 0.000 0.851 79 N CB -0.370 37.983 38.487 -0.224 0.000 1.027 79 N HN 0.253 nan 8.380 nan 0.000 0.422 80 F N 1.372 121.198 119.950 -0.206 0.000 2.095 80 F HA -0.109 4.418 4.527 0.001 0.000 0.298 80 F C 2.390 178.057 175.800 -0.222 0.000 1.104 80 F CA 0.372 58.237 58.000 -0.225 0.000 1.232 80 F CB -0.940 37.902 39.000 -0.264 0.000 0.987 80 F HN 0.053 nan 8.300 nan 0.000 0.475 81 I N 0.239 120.752 120.570 -0.094 0.000 2.208 81 I HA -0.259 3.912 4.170 0.002 0.000 0.245 81 I C 1.874 177.952 176.117 -0.065 0.000 1.097 81 I CA 1.530 62.741 61.300 -0.150 0.000 1.363 81 I CB -1.225 36.579 38.000 -0.326 0.000 1.051 81 I HN 0.102 nan 8.210 nan 0.000 0.413 82 D N 0.401 120.776 120.400 -0.042 0.000 2.310 82 D HA -0.130 4.511 4.640 0.002 0.000 0.212 82 D C 1.881 178.183 176.300 0.003 0.000 0.965 82 D CA 0.731 54.732 54.000 0.001 0.000 0.879 82 D CB -0.019 40.792 40.800 0.019 0.000 0.921 82 D HN 0.376 nan 8.370 nan 0.000 0.510 83 Q N -0.196 119.605 119.800 0.001 0.000 2.319 83 Q HA 0.176 4.517 4.340 0.002 0.000 0.202 83 Q C 2.192 178.176 176.000 -0.028 0.000 0.896 83 Q CA -0.135 55.668 55.803 -0.001 0.000 0.942 83 Q CB 0.308 29.056 28.738 0.016 0.000 1.083 83 Q HN 0.371 nan 8.270 nan 0.000 0.510 84 L N 0.644 121.841 121.223 -0.043 0.000 2.187 84 L HA -0.208 4.133 4.340 0.002 0.000 0.213 84 L C 1.451 178.294 176.870 -0.045 0.000 1.100 84 L CA 1.100 55.901 54.840 -0.064 0.000 0.765 84 L CB -0.255 41.758 42.059 -0.077 0.000 0.904 84 L HN 0.131 nan 8.230 nan 0.000 0.437 85 D N -0.381 120.005 120.400 -0.025 0.000 2.178 85 D HA -0.100 4.541 4.640 0.002 0.000 0.202 85 D C 0.922 177.214 176.300 -0.012 0.000 0.974 85 D CA 0.940 54.931 54.000 -0.015 0.000 0.841 85 D CB -0.054 40.744 40.800 -0.004 0.000 0.953 85 D HN 0.180 nan 8.370 nan 0.000 0.478 86 N N 0.424 119.117 118.700 -0.012 0.000 2.569 86 N HA 0.090 4.831 4.740 0.002 0.000 0.254 86 N C -1.979 173.525 175.510 -0.010 0.000 1.004 86 N CA -1.768 51.280 53.050 -0.004 0.000 0.904 86 N CB 2.268 40.758 38.487 0.005 0.000 1.165 86 N HN -0.191 nan 8.380 nan 0.000 0.513 87 P HA -0.127 nan 4.420 nan 0.000 0.217 87 P C 0.454 177.759 177.300 0.008 0.000 1.148 87 P CA 1.123 64.216 63.100 -0.012 0.000 0.828 87 P CB 0.655 32.367 31.700 0.021 0.000 0.783 88 D N 0.001 120.434 120.400 0.055 0.000 2.144 88 D HA -0.123 4.518 4.640 0.002 0.000 0.200 88 D C 1.516 177.836 176.300 0.034 0.000 0.978 88 D CA 1.061 55.114 54.000 0.089 0.000 0.833 88 D CB -0.325 40.527 40.800 0.086 0.000 0.961 88 D HN 0.194 nan 8.370 nan 0.000 0.470 89 D N 0.309 120.718 120.400 0.014 0.000 2.194 89 D HA -0.068 4.573 4.640 0.002 0.000 0.204 89 D C 2.198 178.491 176.300 -0.011 0.000 0.964 89 D CA 0.068 54.074 54.000 0.009 0.000 0.846 89 D CB -0.130 40.678 40.800 0.014 0.000 0.962 89 D HN 0.127 nan 8.370 nan 0.000 0.490 90 L N 0.833 122.031 121.223 -0.042 0.000 2.017 90 L HA -0.131 4.210 4.340 0.002 0.000 0.208 90 L C 2.154 178.938 176.870 -0.144 0.000 1.073 90 L CA 1.374 56.163 54.840 -0.086 0.000 0.745 90 L CB -0.516 41.464 42.059 -0.132 0.000 0.894 90 L HN -0.158 nan 8.230 nan 0.000 0.432 91 V N -0.103 119.704 119.914 -0.178 0.000 2.343 91 V HA -0.352 3.769 4.120 0.002 0.000 0.247 91 V C 2.896 178.902 176.094 -0.147 0.000 1.051 91 V CA 1.759 63.900 62.300 -0.265 0.000 1.036 91 V CB -1.019 30.516 31.823 -0.480 0.000 0.654 91 V HN 0.873 nan 8.190 nan 0.000 0.451 92 C N 0.510 119.775 119.300 -0.059 0.000 2.432 92 C HA -0.019 4.442 4.460 0.002 0.000 0.280 92 C C 2.567 177.576 174.990 0.031 0.000 1.353 92 C CA 0.692 59.709 59.018 -0.003 0.000 1.766 92 C CB -1.532 26.223 27.740 0.025 0.000 1.924 92 C HN 0.495 nan 8.230 nan 0.000 0.509 93 V N -0.249 119.692 119.914 0.045 0.000 2.649 93 V HA 0.045 4.166 4.120 0.002 0.000 0.248 93 V C 2.405 178.616 176.094 0.195 0.000 1.054 93 V CA 1.645 64.022 62.300 0.129 0.000 1.073 93 V CB -1.239 30.680 31.823 0.161 0.000 0.699 93 V HN 0.389 nan 8.190 nan 0.000 0.463 94 V N 1.103 121.039 119.914 0.037 0.000 2.358 94 V HA -0.206 3.915 4.120 0.002 0.000 0.246 94 V C 2.785 178.926 176.094 0.079 0.000 1.047 94 V CA 2.501 64.758 62.300 -0.072 0.000 1.035 94 V CB -0.711 30.897 31.823 -0.358 0.000 0.658 94 V HN 0.608 nan 8.190 nan 0.000 0.452 95 E N -0.174 120.037 120.200 0.019 0.000 2.150 95 E HA -0.224 4.127 4.350 0.002 0.000 0.193 95 E C 2.283 178.943 176.600 0.100 0.000 0.985 95 E CA 0.844 57.264 56.400 0.034 0.000 0.814 95 E CB -0.159 29.537 29.700 -0.006 0.000 0.752 95 E HN 0.358 nan 8.360 nan 0.000 0.466 96 K N 1.173 121.656 120.400 0.138 0.000 2.026 96 K HA -0.170 4.151 4.320 0.002 0.000 0.208 96 K C 1.918 178.651 176.600 0.221 0.000 1.048 96 K CA 1.137 57.513 56.287 0.149 0.000 0.929 96 K CB -0.342 32.245 32.500 0.145 0.000 0.713 96 K HN 0.163 nan 8.250 nan 0.000 0.439 97 F N 1.238 121.264 119.950 0.128 0.000 2.407 97 F HA 0.048 4.575 4.527 0.001 0.000 0.299 97 F C 1.824 177.755 175.800 0.219 0.000 1.097 97 F CA 1.036 59.159 58.000 0.205 0.000 1.422 97 F CB -0.190 38.999 39.000 0.314 0.000 1.067 97 F HN 0.076 nan 8.300 nan 0.000 0.539 98 A N -0.020 122.961 122.820 0.268 0.000 1.897 98 A HA -0.032 4.289 4.320 0.002 0.000 0.215 98 A C 2.252 179.847 177.584 0.018 0.000 1.181 98 A CA 1.553 53.626 52.037 0.060 0.000 0.620 98 A CB -1.268 17.740 19.000 0.013 0.000 0.821 98 A HN 0.229 nan 8.150 nan 0.000 0.443 99 V N 1.108 121.042 119.914 0.033 0.000 2.392 99 V HA -0.322 3.799 4.120 0.002 0.000 0.249 99 V C 2.100 178.173 176.094 -0.035 0.000 1.059 99 V CA 2.278 64.580 62.300 0.003 0.000 1.051 99 V CB -1.239 30.593 31.823 0.016 0.000 0.658 99 V HN 0.645 nan 8.190 nan 0.000 0.455 100 N N -0.743 117.922 118.700 -0.058 0.000 2.205 100 N HA -0.189 4.552 4.740 0.002 0.000 0.186 100 N C 1.716 177.034 175.510 -0.319 0.000 1.015 100 N CA 1.381 54.325 53.050 -0.178 0.000 0.862 100 N CB -0.151 38.200 38.487 -0.226 0.000 0.986 100 N HN 0.626 nan 8.380 nan 0.000 0.429 101 H N -0.125 118.828 119.070 -0.196 0.000 2.486 101 H HA 0.201 4.758 4.556 0.001 0.000 0.287 101 H C 1.833 177.076 175.328 -0.141 0.000 1.010 101 H CA 0.374 56.314 56.048 -0.180 0.000 1.324 101 H CB 0.236 29.881 29.762 -0.195 0.000 1.446 101 H HN 0.128 nan 8.280 nan 0.000 0.537 102 I N 0.582 121.142 120.570 -0.016 0.000 2.286 102 I HA -0.239 3.932 4.170 0.002 0.000 0.248 102 I C 2.257 178.350 176.117 -0.041 0.000 1.115 102 I CA 1.727 63.010 61.300 -0.028 0.000 1.392 102 I CB -0.315 37.671 38.000 -0.024 0.000 1.065 102 I HN 0.412 nan 8.210 nan 0.000 0.418 103 T N -1.749 112.771 114.554 -0.056 0.000 3.007 103 T HA -0.109 4.242 4.350 0.002 0.000 0.270 103 T C 1.763 176.424 174.700 -0.065 0.000 1.107 103 T CA 0.769 62.837 62.100 -0.053 0.000 1.118 103 T CB -0.184 68.649 68.868 -0.057 0.000 0.889 103 T HN 0.088 nan 8.240 nan 0.000 0.506 104 R N 0.699 121.138 120.500 -0.102 0.000 2.359 104 R HA 0.323 4.664 4.340 0.002 0.000 0.231 104 R C 0.404 176.644 176.300 -0.101 0.000 0.913 104 R CA -0.211 55.816 56.100 -0.122 0.000 1.075 104 R CB -0.171 29.993 30.300 -0.226 0.000 1.087 104 R HN 0.188 nan 8.270 nan 0.000 0.515 105 K N 0.216 120.579 120.400 -0.062 0.000 3.192 105 K HA -0.155 4.166 4.320 0.002 0.000 0.278 105 K C -0.660 175.887 176.600 -0.089 0.000 1.164 105 K CA 0.557 56.830 56.287 -0.024 0.000 0.816 105 K CB -1.477 31.062 32.500 0.066 0.000 1.256 105 K HN 0.126 nan 8.250 nan 0.000 0.497 106 I N 1.621 122.108 120.570 -0.139 0.000 2.315 106 I HA 0.090 4.261 4.170 0.002 0.000 0.291 106 I C 1.477 177.581 176.117 -0.021 0.000 1.006 106 I CA -0.267 60.943 61.300 -0.148 0.000 1.265 106 I CB 1.137 39.090 38.000 -0.079 0.000 1.387 106 I HN 0.167 nan 8.210 nan 0.000 0.475 107 S N 4.939 120.646 115.700 0.012 0.000 2.669 107 S HA 0.534 5.005 4.470 0.002 0.000 0.270 107 S C 1.252 175.890 174.600 0.064 0.000 1.225 107 S CA -0.073 58.147 58.200 0.034 0.000 0.991 107 S CB 1.607 64.837 63.200 0.049 0.000 0.987 107 S HN 0.674 nan 8.310 nan 0.000 0.552 108 A N 1.117 123.962 122.820 0.041 0.000 1.933 108 A HA 0.155 4.476 4.320 0.002 0.000 0.218 108 A C 2.371 180.024 177.584 0.116 0.000 1.175 108 A CA 1.797 53.868 52.037 0.056 0.000 0.628 108 A CB -1.705 17.305 19.000 0.017 0.000 0.814 108 A HN 1.323 nan 8.150 nan 0.000 0.444 109 A N -0.374 122.500 122.820 0.089 0.000 1.902 109 A HA -0.164 4.157 4.320 0.002 0.000 0.217 109 A C 1.972 179.622 177.584 0.111 0.000 1.181 109 A CA 1.585 53.676 52.037 0.091 0.000 0.623 109 A CB -0.459 18.584 19.000 0.072 0.000 0.818 109 A HN 0.601 nan 8.150 nan 0.000 0.443 110 E N -1.632 118.640 120.200 0.120 0.000 2.152 110 E HA -0.111 4.240 4.350 0.002 0.000 0.192 110 E C 1.713 178.389 176.600 0.127 0.000 0.983 110 E CA 0.787 57.261 56.400 0.124 0.000 0.818 110 E CB -0.199 29.574 29.700 0.121 0.000 0.758 110 E HN 0.695 nan 8.360 nan 0.000 0.467 111 F N 1.269 121.223 119.950 0.007 0.000 2.171 111 F HA -0.054 4.474 4.527 0.002 0.000 0.300 111 F C 2.165 177.983 175.800 0.030 0.000 1.090 111 F CA 1.552 59.551 58.000 -0.002 0.000 1.293 111 F CB -0.260 38.715 39.000 -0.043 0.000 1.013 111 F HN -0.054 nan 8.300 nan 0.000 0.486 112 G N -0.101 108.814 108.800 0.192 0.000 2.535 112 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 112 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 112 G C 1.604 176.525 174.900 0.035 0.000 1.122 112 G CA 0.392 45.562 45.100 0.117 0.000 0.769 112 G HN 0.332 nan 8.290 nan 0.000 0.549 113 K N -0.493 119.916 120.400 0.016 0.000 2.442 113 K HA 0.046 4.367 4.320 0.002 0.000 0.198 113 K C 1.923 178.501 176.600 -0.037 0.000 1.042 113 K CA 0.129 56.422 56.287 0.010 0.000 0.958 113 K CB -0.023 32.502 32.500 0.042 0.000 0.766 113 K HN 0.323 nan 8.250 nan 0.000 0.474 114 I N 1.716 122.222 120.570 -0.108 0.000 2.830 114 I HA -0.177 3.994 4.170 0.002 0.000 0.263 114 I C 1.085 177.162 176.117 -0.066 0.000 1.230 114 I CA 1.150 62.367 61.300 -0.138 0.000 1.480 114 I CB -0.234 37.600 38.000 -0.276 0.000 1.095 114 I HN 0.147 nan 8.210 nan 0.000 0.455 115 N N -0.018 118.672 118.700 -0.018 0.000 2.166 115 N HA -0.144 4.597 4.740 0.002 0.000 0.186 115 N C 1.940 177.462 175.510 0.020 0.000 1.019 115 N CA 1.048 54.114 53.050 0.027 0.000 0.856 115 N CB -0.375 38.144 38.487 0.053 0.000 0.993 115 N HN 0.503 nan 8.380 nan 0.000 0.426 116 G N 1.718 110.522 108.800 0.007 0.000 2.453 116 G HA2 -0.158 3.803 3.960 0.002 0.000 0.215 116 G HA3 -0.158 3.803 3.960 0.002 0.000 0.215 116 G C -0.801 174.093 174.900 -0.010 0.000 1.201 116 G CA 0.615 45.719 45.100 0.006 0.000 0.784 116 G HN 0.268 nan 8.290 nan 0.000 0.545 117 P HA -0.042 nan 4.420 nan 0.000 0.215 117 P C 1.941 179.203 177.300 -0.062 0.000 1.153 117 P CA 0.733 63.796 63.100 -0.062 0.000 0.853 117 P CB -0.045 31.593 31.700 -0.103 0.000 0.788 118 I N -0.569 119.966 120.570 -0.058 0.000 2.179 118 I HA -0.273 3.898 4.170 0.002 0.000 0.242 118 I C 2.447 178.548 176.117 -0.028 0.000 1.088 118 I CA 1.563 62.821 61.300 -0.070 0.000 1.357 118 I CB -0.406 37.569 38.000 -0.043 0.000 1.051 118 I HN -0.053 nan 8.210 nan 0.000 0.409 119 K N 1.251 121.663 120.400 0.020 0.000 2.057 119 K HA -0.191 4.130 4.320 0.002 0.000 0.207 119 K C 2.135 178.757 176.600 0.037 0.000 1.049 119 K CA 1.381 57.701 56.287 0.054 0.000 0.931 119 K CB 0.081 32.619 32.500 0.063 0.000 0.714 119 K HN 0.176 nan 8.250 nan 0.000 0.440 120 K N 0.039 120.446 120.400 0.011 0.000 2.026 120 K HA -0.107 4.214 4.320 0.002 0.000 0.208 120 K C 1.996 178.593 176.600 -0.004 0.000 1.048 120 K CA 1.572 57.862 56.287 0.005 0.000 0.929 120 K CB -0.050 32.445 32.500 -0.007 0.000 0.713 120 K HN -0.007 nan 8.250 nan 0.000 0.439 121 V N 1.959 121.854 119.914 -0.031 0.000 2.358 121 V HA -0.214 3.907 4.120 0.002 0.000 0.246 121 V C 2.262 178.337 176.094 -0.032 0.000 1.047 121 V CA 1.442 63.713 62.300 -0.048 0.000 1.035 121 V CB -0.447 31.322 31.823 -0.089 0.000 0.658 121 V HN 0.280 nan 8.190 nan 0.000 0.452 122 L N 0.239 121.446 121.223 -0.026 0.000 2.042 122 L HA -0.194 4.147 4.340 0.002 0.000 0.210 122 L C 2.752 179.698 176.870 0.127 0.000 1.076 122 L CA 1.680 56.535 54.840 0.024 0.000 0.749 122 L CB -0.755 41.338 42.059 0.056 0.000 0.893 122 L HN 0.384 nan 8.230 nan 0.000 0.432 123 A N -0.070 122.807 122.820 0.096 0.000 1.972 123 A HA -0.217 4.104 4.320 0.002 0.000 0.219 123 A C 2.438 180.059 177.584 0.062 0.000 1.169 123 A CA 1.897 53.988 52.037 0.090 0.000 0.635 123 A CB -0.641 18.397 19.000 0.064 0.000 0.810 123 A HN 0.546 nan 8.150 nan 0.000 0.446 124 S N -1.094 114.630 115.700 0.040 0.000 2.515 124 S HA -0.007 4.464 4.470 0.002 0.000 0.231 124 S C 1.215 175.835 174.600 0.033 0.000 0.987 124 S CA 0.976 59.190 58.200 0.022 0.000 0.936 124 S CB -0.027 63.174 63.200 0.002 0.000 0.766 124 S HN 0.411 nan 8.310 nan 0.000 0.528 125 K N 1.277 121.725 120.400 0.080 0.000 2.373 125 K HA 0.266 4.587 4.320 0.002 0.000 0.202 125 K C 0.323 177.016 176.600 0.155 0.000 1.025 125 K CA -0.065 56.303 56.287 0.134 0.000 1.115 125 K CB -0.275 32.328 32.500 0.172 0.000 0.858 125 K HN 0.360 nan 8.250 nan 0.000 0.525 126 N N 0.386 119.123 118.700 0.063 0.000 2.869 126 N HA -0.177 4.563 4.740 0.002 0.000 0.249 126 N C -1.446 173.925 175.510 -0.232 0.000 1.104 126 N CA 0.337 53.338 53.050 -0.082 0.000 0.760 126 N CB -1.487 36.900 38.487 -0.167 0.000 1.108 126 N HN 0.062 nan 8.380 nan 0.000 0.555 127 F N 0.723 120.657 119.950 -0.026 0.000 2.375 127 F HA 0.577 5.105 4.527 0.002 0.000 0.361 127 F C 1.536 177.434 175.800 0.165 0.000 1.117 127 F CA 0.100 58.101 58.000 0.001 0.000 1.037 127 F CB 1.344 40.234 39.000 -0.183 0.000 1.192 127 F HN 0.010 nan 8.300 nan 0.000 0.452 128 G N 1.878 110.894 108.800 0.360 0.000 2.508 128 G HA2 0.060 4.021 3.960 0.002 0.000 0.278 128 G HA3 0.060 4.021 3.960 0.002 0.000 0.278 128 G C 0.457 175.513 174.900 0.261 0.000 1.389 128 G CA -0.384 44.867 45.100 0.252 0.000 1.050 128 G HN 0.551 nan 8.290 nan 0.000 0.522 129 D N -0.790 119.699 120.400 0.149 0.000 2.172 129 D HA -0.159 4.482 4.640 0.002 0.000 0.196 129 D C 2.142 178.496 176.300 0.090 0.000 0.999 129 D CA 1.345 55.412 54.000 0.111 0.000 0.856 129 D CB 0.045 40.884 40.800 0.065 0.000 0.934 129 D HN 0.513 nan 8.370 nan 0.000 0.453 130 K N -0.412 120.006 120.400 0.031 0.000 2.044 130 K HA -0.226 4.095 4.320 0.002 0.000 0.210 130 K C 1.850 178.370 176.600 -0.133 0.000 1.049 130 K CA 1.319 57.534 56.287 -0.120 0.000 0.927 130 K CB -0.234 32.092 32.500 -0.290 0.000 0.713 130 K HN 0.232 nan 8.250 nan 0.000 0.443 131 Y N 0.115 120.532 120.300 0.195 0.000 2.263 131 Y HA -0.012 4.539 4.550 0.001 0.000 0.292 131 Y C 2.404 178.497 175.900 0.322 0.000 1.130 131 Y CA 0.948 59.218 58.100 0.282 0.000 1.179 131 Y CB -0.453 38.244 38.460 0.395 0.000 0.998 131 Y HN 0.201 nan 8.280 nan 0.000 0.532 132 A N 0.535 123.579 122.820 0.373 0.000 1.902 132 A HA -0.242 4.079 4.320 0.002 0.000 0.217 132 A C 1.921 179.642 177.584 0.227 0.000 1.181 132 A CA 2.084 54.295 52.037 0.290 0.000 0.623 132 A CB -0.983 18.131 19.000 0.190 0.000 0.818 132 A HN 0.619 nan 8.150 nan 0.000 0.443 133 N N -0.012 118.772 118.700 0.141 0.000 2.188 133 N HA -0.031 4.710 4.740 0.002 0.000 0.184 133 N C 1.953 177.486 175.510 0.038 0.000 1.018 133 N CA 0.853 53.946 53.050 0.072 0.000 0.858 133 N CB -0.230 38.273 38.487 0.027 0.000 0.989 133 N HN 0.506 nan 8.380 nan 0.000 0.426 134 A N 0.648 123.481 122.820 0.021 0.000 1.877 134 A HA -0.138 4.183 4.320 0.002 0.000 0.216 134 A C 1.624 179.080 177.584 -0.214 0.000 1.186 134 A CA 1.079 53.047 52.037 -0.114 0.000 0.620 134 A CB -0.984 17.931 19.000 -0.141 0.000 0.822 134 A HN 0.424 nan 8.150 nan 0.000 0.443 135 W N -0.338 120.990 121.300 0.047 0.000 2.425 135 W HA 0.062 4.722 4.660 0.001 0.000 0.277 135 W C 2.659 179.191 176.519 0.021 0.000 1.231 135 W CA 1.149 58.515 57.345 0.035 0.000 1.248 135 W CB -0.081 29.410 29.460 0.052 0.000 1.117 135 W HN 0.395 nan 8.180 nan 0.000 0.568 136 A N 0.294 123.217 122.820 0.172 0.000 1.969 136 A HA -0.179 4.142 4.320 0.002 0.000 0.218 136 A C 1.957 179.566 177.584 0.041 0.000 1.169 136 A CA 1.392 53.497 52.037 0.112 0.000 0.635 136 A CB -0.458 18.595 19.000 0.087 0.000 0.810 136 A HN 0.229 nan 8.150 nan 0.000 0.445 137 K N -0.953 119.433 120.400 -0.023 0.000 2.097 137 K HA -0.063 4.258 4.320 0.002 0.000 0.205 137 K C 1.855 178.388 176.600 -0.112 0.000 1.050 137 K CA 1.172 57.416 56.287 -0.072 0.000 0.938 137 K CB -0.307 32.129 32.500 -0.106 0.000 0.718 137 K HN 0.426 nan 8.250 nan 0.000 0.442 138 L N 1.054 122.186 121.223 -0.152 0.000 2.072 138 L HA -0.091 4.249 4.340 0.002 0.000 0.205 138 L C 2.003 178.809 176.870 -0.107 0.000 1.079 138 L CA 1.324 56.042 54.840 -0.202 0.000 0.752 138 L CB -0.321 41.558 42.059 -0.301 0.000 0.906 138 L HN -0.170 nan 8.230 nan 0.000 0.436 139 V N 0.328 120.272 119.914 0.050 0.000 2.407 139 V HA -0.283 3.838 4.120 0.002 0.000 0.248 139 V C 2.797 178.944 176.094 0.088 0.000 1.055 139 V CA 1.512 63.914 62.300 0.171 0.000 1.049 139 V CB -1.335 30.633 31.823 0.241 0.000 0.662 139 V HN 0.601 nan 8.190 nan 0.000 0.455 140 A N -0.340 122.491 122.820 0.019 0.000 2.019 140 A HA -0.130 4.191 4.320 0.002 0.000 0.219 140 A C 2.336 179.870 177.584 -0.083 0.000 1.164 140 A CA 1.818 53.846 52.037 -0.015 0.000 0.644 140 A CB -0.483 18.503 19.000 -0.023 0.000 0.805 140 A HN 0.380 nan 8.150 nan 0.000 0.449 141 V N -0.599 119.227 119.914 -0.145 0.000 2.379 141 V HA -0.189 3.932 4.120 0.002 0.000 0.245 141 V C 2.516 178.463 176.094 -0.244 0.000 1.044 141 V CA 1.850 64.021 62.300 -0.215 0.000 1.036 141 V CB -0.656 30.985 31.823 -0.302 0.000 0.664 141 V HN 0.376 nan 8.190 nan 0.000 0.453 142 V N -0.376 119.380 119.914 -0.264 0.000 2.358 142 V HA -0.283 3.838 4.120 0.002 0.000 0.246 142 V C 2.450 178.352 176.094 -0.320 0.000 1.047 142 V CA 1.825 63.936 62.300 -0.314 0.000 1.035 142 V CB -0.750 30.855 31.823 -0.364 0.000 0.658 142 V HN 0.558 nan 8.190 nan 0.000 0.452 143 Q N 0.048 119.718 119.800 -0.216 0.000 2.135 143 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 143 Q C 2.347 178.279 176.000 -0.114 0.000 0.981 143 Q CA 1.742 57.462 55.803 -0.139 0.000 0.856 143 Q CB -0.415 28.320 28.738 -0.005 0.000 0.902 143 Q HN 0.680 nan 8.270 nan 0.000 0.425 144 A N 0.548 123.302 122.820 -0.111 0.000 2.067 144 A HA 0.004 4.325 4.320 0.002 0.000 0.219 144 A C 2.016 179.544 177.584 -0.095 0.000 1.158 144 A CA 1.365 53.348 52.037 -0.089 0.000 0.661 144 A CB -0.276 18.668 19.000 -0.094 0.000 0.801 144 A HN 0.362 nan 8.150 nan 0.000 0.452 145 A N -1.123 121.621 122.820 -0.127 0.000 2.267 145 A HA 0.535 4.856 4.320 0.002 0.000 0.213 145 A C 0.904 178.432 177.584 -0.094 0.000 1.192 145 A CA -0.204 51.769 52.037 -0.106 0.000 0.851 145 A CB -0.115 18.815 19.000 -0.117 0.000 0.881 145 A HN 0.404 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.154 121.223 -0.115 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 146 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502