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 1nwi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM 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 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 V N 6.125 126.039 119.914 -0.000 0.000 2.548 3 V HA 0.055 4.172 4.120 -0.005 0.000 0.249 3 V C 1.497 177.514 176.094 -0.128 0.000 1.055 3 V CA 1.693 63.935 62.300 -0.095 0.000 1.065 3 V CB -0.673 31.053 31.823 -0.161 0.000 0.681 3 V HN 0.951 nan 8.190 nan 0.000 0.462 4 Y N 0.746 121.011 120.300 -0.057 0.000 2.181 4 Y HA -0.160 4.387 4.550 -0.005 0.000 0.288 4 Y C 2.459 178.328 175.900 -0.053 0.000 1.146 4 Y CA 2.179 60.246 58.100 -0.055 0.000 1.164 4 Y CB -0.289 38.145 38.460 -0.043 0.000 0.982 4 Y HN 0.343 nan 8.280 nan 0.000 0.515 5 D N -0.667 119.795 120.400 0.104 0.000 2.178 5 D HA -0.131 4.506 4.640 -0.005 0.000 0.202 5 D C 2.185 178.484 176.300 -0.003 0.000 0.974 5 D CA 1.208 55.233 54.000 0.042 0.000 0.841 5 D CB -0.375 40.441 40.800 0.028 0.000 0.953 5 D HN 0.343 nan 8.370 nan 0.000 0.478 6 A N 0.868 123.670 122.820 -0.030 0.000 1.898 6 A HA 0.028 4.345 4.320 -0.005 0.000 0.216 6 A C 2.279 179.810 177.584 -0.088 0.000 1.181 6 A CA 1.848 53.848 52.037 -0.062 0.000 0.620 6 A CB -0.643 18.307 19.000 -0.083 0.000 0.819 6 A HN 0.213 nan 8.150 nan 0.000 0.442 7 A N -0.211 122.540 122.820 -0.115 0.000 2.019 7 A HA 0.221 4.538 4.320 -0.005 0.000 0.219 7 A C 2.323 179.857 177.584 -0.083 0.000 1.164 7 A CA 1.706 53.660 52.037 -0.138 0.000 0.644 7 A CB -0.762 18.119 19.000 -0.199 0.000 0.805 7 A HN 1.034 nan 8.150 nan 0.000 0.449 8 A N -1.340 121.457 122.820 -0.039 0.000 2.121 8 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 8 A C 1.922 179.486 177.584 -0.035 0.000 1.154 8 A CA 1.190 53.215 52.037 -0.019 0.000 0.679 8 A CB -0.269 18.735 19.000 0.007 0.000 0.795 8 A HN 0.444 nan 8.150 nan 0.000 0.458 9 Q N -0.399 119.372 119.800 -0.048 0.000 2.435 9 Q HA 0.100 4.436 4.340 -0.005 0.000 0.207 9 Q C 0.245 176.206 176.000 -0.065 0.000 0.956 9 Q CA 0.443 56.217 55.803 -0.050 0.000 0.917 9 Q CB -0.218 28.490 28.738 -0.049 0.000 0.997 9 Q HN 0.647 nan 8.270 nan 0.000 0.497 10 L N 2.896 124.070 121.223 -0.082 0.000 2.395 10 L HA 0.089 4.426 4.340 -0.005 0.000 0.268 10 L C 0.745 177.569 176.870 -0.077 0.000 1.223 10 L CA -0.346 54.434 54.840 -0.099 0.000 1.093 10 L CB -0.516 41.465 42.059 -0.130 0.000 1.349 10 L HN 0.022 nan 8.230 nan 0.000 0.427 11 T N -1.733 112.782 114.554 -0.065 0.000 2.754 11 T HA 0.362 4.709 4.350 -0.005 0.000 0.286 11 T C 1.492 176.162 174.700 -0.051 0.000 0.997 11 T CA -0.091 61.979 62.100 -0.050 0.000 0.982 11 T CB 1.638 70.481 68.868 -0.041 0.000 1.027 11 T HN 0.410 nan 8.240 nan 0.000 0.529 12 A N 0.877 123.674 122.820 -0.038 0.000 1.873 12 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 12 A C 2.094 179.659 177.584 -0.032 0.000 1.193 12 A CA 2.080 54.098 52.037 -0.031 0.000 0.629 12 A CB -1.220 17.768 19.000 -0.020 0.000 0.826 12 A HN 0.944 nan 8.150 nan 0.000 0.447 13 D N -0.350 120.031 120.400 -0.033 0.000 2.097 13 D HA -0.109 4.528 4.640 -0.005 0.000 0.195 13 D C 2.133 178.404 176.300 -0.048 0.000 0.989 13 D CA 1.628 55.608 54.000 -0.034 0.000 0.827 13 D CB -0.483 40.294 40.800 -0.038 0.000 0.966 13 D HN 0.254 nan 8.370 nan 0.000 0.456 14 V N 1.576 121.450 119.914 -0.066 0.000 2.295 14 V HA -0.245 3.871 4.120 -0.005 0.000 0.246 14 V C 2.389 178.416 176.094 -0.112 0.000 1.049 14 V CA 1.612 63.856 62.300 -0.093 0.000 1.024 14 V CB -0.400 31.361 31.823 -0.103 0.000 0.648 14 V HN 0.169 nan 8.190 nan 0.000 0.447 15 K N 0.062 120.403 120.400 -0.099 0.000 2.097 15 K HA -0.226 4.090 4.320 -0.005 0.000 0.206 15 K C 2.231 178.794 176.600 -0.062 0.000 1.049 15 K CA 1.432 57.655 56.287 -0.107 0.000 0.933 15 K CB -0.194 32.255 32.500 -0.085 0.000 0.717 15 K HN 0.248 nan 8.250 nan 0.000 0.442 16 K N 1.800 122.187 120.400 -0.022 0.000 2.026 16 K HA -0.148 4.168 4.320 -0.005 0.000 0.208 16 K C 1.446 178.095 176.600 0.082 0.000 1.048 16 K CA 1.836 58.140 56.287 0.028 0.000 0.929 16 K CB -0.236 32.284 32.500 0.033 0.000 0.713 16 K HN 0.013 nan 8.250 nan 0.000 0.439 17 D N 0.321 120.771 120.400 0.083 0.000 2.178 17 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 17 D C 1.950 178.389 176.300 0.231 0.000 0.980 17 D CA 0.987 55.129 54.000 0.236 0.000 0.842 17 D CB -0.066 40.771 40.800 0.061 0.000 0.948 17 D HN 0.222 nan 8.370 nan 0.000 0.472 18 L N 0.387 121.595 121.223 -0.026 0.000 2.027 18 L HA -0.126 4.211 4.340 -0.005 0.000 0.206 18 L C 2.654 179.533 176.870 0.016 0.000 1.074 18 L CA 1.118 55.820 54.840 -0.230 0.000 0.745 18 L CB -0.182 41.568 42.059 -0.516 0.000 0.898 18 L HN -0.056 nan 8.230 nan 0.000 0.433 19 R N -0.163 120.363 120.500 0.042 0.000 2.073 19 R HA -0.148 4.189 4.340 -0.005 0.000 0.234 19 R C 1.945 178.355 176.300 0.182 0.000 1.134 19 R CA 1.527 57.706 56.100 0.132 0.000 0.952 19 R CB -0.437 29.913 30.300 0.083 0.000 0.850 19 R HN 0.371 nan 8.270 nan 0.000 0.433 20 D N 0.410 120.912 120.400 0.171 0.000 2.104 20 D HA -0.142 4.494 4.640 -0.005 0.000 0.194 20 D C 2.096 178.454 176.300 0.097 0.000 0.994 20 D CA 1.976 56.083 54.000 0.178 0.000 0.830 20 D CB -0.275 40.685 40.800 0.267 0.000 0.959 20 D HN 0.236 nan 8.370 nan 0.000 0.452 21 S N -0.210 115.472 115.700 -0.029 0.000 2.368 21 S HA -0.153 4.314 4.470 -0.005 0.000 0.224 21 S C 2.050 176.532 174.600 -0.196 0.000 1.029 21 S CA 0.441 58.285 58.200 -0.594 0.000 0.988 21 S CB -1.051 61.840 63.200 -0.516 0.000 0.838 21 S HN 0.515 nan 8.310 nan 0.000 0.462 22 W N 2.994 124.294 121.300 0.000 0.000 2.392 22 W HA -0.074 4.582 4.660 -0.006 0.000 0.279 22 W C 2.106 178.616 176.519 -0.015 0.000 1.225 22 W CA 1.544 58.928 57.345 0.064 0.000 1.233 22 W CB -0.155 29.397 29.460 0.154 0.000 1.122 22 W HN 0.415 nan 8.180 nan 0.000 0.561 23 K N 0.383 120.764 120.400 -0.032 0.000 2.152 23 K HA -0.190 4.127 4.320 -0.005 0.000 0.206 23 K C 1.613 178.098 176.600 -0.192 0.000 1.048 23 K CA 1.753 57.975 56.287 -0.108 0.000 0.933 23 K CB -0.171 32.338 32.500 0.015 0.000 0.721 23 K HN 0.073 nan 8.250 nan 0.000 0.447 24 V N 1.517 121.336 119.914 -0.159 0.000 2.341 24 V HA -0.153 3.964 4.120 -0.005 0.000 0.240 24 V C 2.175 178.115 176.094 -0.256 0.000 1.035 24 V CA 1.435 63.664 62.300 -0.119 0.000 1.033 24 V CB -0.315 31.576 31.823 0.113 0.000 0.678 24 V HN 0.319 nan 8.190 nan 0.000 0.464 25 I N 0.894 121.254 120.570 -0.349 0.000 2.493 25 I HA -0.009 4.158 4.170 -0.005 0.000 0.254 25 I C 2.280 177.987 176.117 -0.684 0.000 1.160 25 I CA 1.591 62.643 61.300 -0.414 0.000 1.445 25 I CB -1.024 36.749 38.000 -0.378 0.000 1.086 25 I HN 0.327 nan 8.210 nan 0.000 0.433 26 G N 1.107 109.216 108.800 -1.151 0.000 2.650 26 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.214 26 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.214 26 G C 1.706 176.141 174.900 -0.774 0.000 1.136 26 G CA 0.698 44.823 45.100 -1.625 0.000 0.789 26 G HN 0.545 nan 8.290 nan 0.000 0.536 27 S N -0.728 114.666 115.700 -0.510 0.000 2.489 27 S HA 0.018 4.485 4.470 -0.005 0.000 0.228 27 S C 0.753 175.218 174.600 -0.225 0.000 0.995 27 S CA 0.772 58.796 58.200 -0.294 0.000 0.934 27 S CB 0.283 63.360 63.200 -0.205 0.000 0.771 27 S HN 0.157 nan 8.310 nan 0.000 0.522 28 D N 0.712 120.961 120.400 -0.252 0.000 2.613 28 D HA 0.349 4.986 4.640 -0.005 0.000 0.312 28 D C 0.664 176.848 176.300 -0.193 0.000 1.202 28 D CA -0.394 53.500 54.000 -0.177 0.000 0.825 28 D CB 0.410 41.127 40.800 -0.138 0.000 1.113 28 D HN 0.102 nan 8.370 nan 0.000 0.502 29 K N 0.455 120.729 120.400 -0.209 0.000 2.103 29 K HA -0.189 4.128 4.320 -0.005 0.000 0.207 29 K C 1.736 178.270 176.600 -0.111 0.000 1.048 29 K CA 0.978 57.147 56.287 -0.196 0.000 0.930 29 K CB 0.331 32.684 32.500 -0.245 0.000 0.716 29 K HN 0.179 nan 8.250 nan 0.000 0.444 30 K N 0.450 120.808 120.400 -0.070 0.000 2.025 30 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 30 K C 2.218 178.788 176.600 -0.049 0.000 1.049 30 K CA 1.481 57.747 56.287 -0.036 0.000 0.933 30 K CB -0.225 32.267 32.500 -0.013 0.000 0.714 30 K HN 0.202 nan 8.250 nan 0.000 0.438 31 G N 0.973 109.735 108.800 -0.064 0.000 2.414 31 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.215 31 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.215 31 G C 1.289 176.141 174.900 -0.080 0.000 1.188 31 G CA 0.721 45.783 45.100 -0.064 0.000 0.783 31 G HN 0.293 nan 8.290 nan 0.000 0.537 32 N N 1.217 119.851 118.700 -0.110 0.000 2.331 32 N HA -0.056 4.681 4.740 -0.005 0.000 0.180 32 N C 2.285 177.721 175.510 -0.123 0.000 1.019 32 N CA 1.077 54.050 53.050 -0.128 0.000 0.881 32 N CB -0.442 37.941 38.487 -0.174 0.000 0.972 32 N HN 0.332 nan 8.380 nan 0.000 0.435 33 G N 0.852 109.587 108.800 -0.108 0.000 2.404 33 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.215 33 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.215 33 G C 1.682 176.529 174.900 -0.089 0.000 1.174 33 G CA 0.503 45.545 45.100 -0.097 0.000 0.780 33 G HN 0.170 nan 8.290 nan 0.000 0.537 34 V N 1.559 121.435 119.914 -0.063 0.000 2.427 34 V HA -0.079 4.037 4.120 -0.005 0.000 0.248 34 V C 3.301 179.355 176.094 -0.066 0.000 1.051 34 V CA 1.832 64.106 62.300 -0.043 0.000 1.048 34 V CB -0.717 31.096 31.823 -0.016 0.000 0.666 34 V HN 0.461 nan 8.190 nan 0.000 0.456 35 A N -0.064 122.710 122.820 -0.076 0.000 1.902 35 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 35 A C 2.166 179.680 177.584 -0.116 0.000 1.181 35 A CA 2.085 54.073 52.037 -0.082 0.000 0.623 35 A CB -0.543 18.408 19.000 -0.081 0.000 0.818 35 A HN 0.451 nan 8.150 nan 0.000 0.443 36 L N -1.003 120.135 121.223 -0.141 0.000 2.017 36 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 36 L C 2.371 179.092 176.870 -0.249 0.000 1.073 36 L CA 1.993 56.727 54.840 -0.178 0.000 0.745 36 L CB -0.452 41.503 42.059 -0.174 0.000 0.894 36 L HN 0.287 nan 8.230 nan 0.000 0.432 37 M N -0.730 118.702 119.600 -0.280 0.000 2.132 37 M HA -0.114 4.363 4.480 -0.005 0.000 0.263 37 M C 2.323 178.234 176.300 -0.649 0.000 1.065 37 M CA 2.047 57.026 55.300 -0.535 0.000 1.122 37 M CB -1.830 30.556 32.600 -0.357 0.000 1.365 37 M HN 0.560 nan 8.290 nan 0.000 0.411 38 T N -2.909 111.507 114.554 -0.230 0.000 2.867 38 T HA -0.078 4.269 4.350 -0.005 0.000 0.268 38 T C 1.767 176.425 174.700 -0.069 0.000 1.057 38 T CA 1.811 63.890 62.100 -0.036 0.000 1.136 38 T CB -0.791 68.091 68.868 0.024 0.000 0.874 38 T HN 0.263 nan 8.240 nan 0.000 0.466 39 T N 2.003 116.477 114.554 -0.133 0.000 2.857 39 T HA 0.119 4.465 4.350 -0.005 0.000 0.266 39 T C 1.742 176.372 174.700 -0.117 0.000 1.048 39 T CA 0.960 63.002 62.100 -0.096 0.000 1.139 39 T CB -0.413 68.396 68.868 -0.099 0.000 0.874 39 T HN 0.261 nan 8.240 nan 0.000 0.455 40 L N 0.699 121.772 121.223 -0.250 0.000 2.017 40 L HA 0.037 4.374 4.340 -0.005 0.000 0.208 40 L C 1.760 178.565 176.870 -0.110 0.000 1.073 40 L CA 1.837 56.526 54.840 -0.251 0.000 0.745 40 L CB -0.828 40.960 42.059 -0.452 0.000 0.894 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 F N -0.006 119.934 119.950 -0.017 0.000 2.293 41 F HA 0.013 4.537 4.527 -0.004 0.000 0.300 41 F C 2.462 178.268 175.800 0.010 0.000 1.086 41 F CA 0.686 58.688 58.000 0.003 0.000 1.375 41 F CB -1.564 37.420 39.000 -0.027 0.000 1.045 41 F HN 0.223 nan 8.300 nan 0.000 0.516 42 A N -0.191 122.721 122.820 0.154 0.000 1.903 42 A HA -0.069 4.247 4.320 -0.005 0.000 0.213 42 A C 1.886 179.510 177.584 0.067 0.000 1.185 42 A CA 1.514 53.607 52.037 0.093 0.000 0.628 42 A CB -0.563 18.469 19.000 0.054 0.000 0.830 42 A HN 0.187 nan 8.150 nan 0.000 0.446 43 D N -0.059 120.369 120.400 0.047 0.000 2.249 43 D HA 0.006 4.643 4.640 -0.005 0.000 0.205 43 D C -0.286 176.048 176.300 0.057 0.000 0.962 43 D CA 0.849 54.871 54.000 0.037 0.000 0.860 43 D CB -0.185 40.622 40.800 0.013 0.000 0.955 43 D HN 0.434 nan 8.370 nan 0.000 0.505 44 N N 0.357 119.108 118.700 0.084 0.000 2.791 44 N HA 0.146 4.883 4.740 -0.005 0.000 0.265 44 N C 0.386 175.996 175.510 0.166 0.000 1.580 44 N CA -0.111 53.006 53.050 0.111 0.000 0.809 44 N CB 1.123 39.675 38.487 0.110 0.000 1.178 44 N HN -0.077 nan 8.380 nan 0.000 0.499 45 Q N 0.569 120.451 119.800 0.136 0.000 2.248 45 Q HA -0.210 4.127 4.340 -0.005 0.000 0.208 45 Q C 1.431 177.509 176.000 0.131 0.000 0.984 45 Q CA 1.082 56.967 55.803 0.136 0.000 0.875 45 Q CB 0.072 28.859 28.738 0.081 0.000 0.910 45 Q HN 0.608 nan 8.270 nan 0.000 0.433 46 E N 0.659 120.931 120.200 0.120 0.000 2.515 46 E HA -0.135 4.211 4.350 -0.005 0.000 0.201 46 E C 1.289 177.977 176.600 0.148 0.000 1.071 46 E CA 1.539 57.999 56.400 0.100 0.000 0.880 46 E CB -0.136 29.615 29.700 0.086 0.000 0.828 46 E HN 0.415 nan 8.360 nan 0.000 0.540 47 T N -1.924 112.786 114.554 0.261 0.000 3.037 47 T HA 0.209 4.556 4.350 -0.005 0.000 0.251 47 T C 2.101 177.102 174.700 0.502 0.000 1.079 47 T CA -0.058 62.305 62.100 0.439 0.000 1.067 47 T CB -0.414 68.759 68.868 0.508 0.000 0.948 47 T HN 0.094 nan 8.240 nan 0.000 0.496 48 I N 2.189 122.973 120.570 0.355 0.000 2.248 48 I HA -0.123 4.043 4.170 -0.005 0.000 0.248 48 I C 2.920 179.113 176.117 0.128 0.000 1.107 48 I CA 1.479 62.902 61.300 0.205 0.000 1.373 48 I CB -0.859 37.121 38.000 -0.033 0.000 1.055 48 I HN 0.452 nan 8.210 nan 0.000 0.418 49 G N -0.075 108.725 108.800 -0.000 0.000 2.499 49 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.221 49 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.221 49 G C 1.355 176.136 174.900 -0.198 0.000 1.109 49 G CA 0.660 45.677 45.100 -0.138 0.000 0.749 49 G HN 0.339 nan 8.290 nan 0.000 0.568 50 Y N -0.621 119.618 120.300 -0.101 0.000 2.395 50 Y HA 0.210 4.759 4.550 -0.002 0.000 0.293 50 Y C 1.163 176.764 175.900 -0.498 0.000 1.123 50 Y CA 0.134 58.022 58.100 -0.353 0.000 1.227 50 Y CB -0.007 38.115 38.460 -0.564 0.000 1.012 50 Y HN 0.189 nan 8.280 nan 0.000 0.552 51 F N -0.253 119.762 119.950 0.108 0.000 2.916 51 F HA 0.260 4.784 4.527 -0.005 0.000 0.294 51 F C 1.291 177.050 175.800 -0.069 0.000 1.189 51 F CA -0.595 57.406 58.000 0.001 0.000 1.369 51 F CB -0.182 38.821 39.000 0.006 0.000 0.961 51 F HN -0.146 nan 8.300 nan 0.000 0.508 52 K N 0.307 120.731 120.400 0.039 0.000 2.209 52 K HA -0.140 4.177 4.320 -0.005 0.000 0.204 52 K C 2.182 178.785 176.600 0.005 0.000 1.048 52 K CA 0.726 57.012 56.287 -0.001 0.000 0.940 52 K CB -0.024 32.457 32.500 -0.031 0.000 0.729 52 K HN 0.329 nan 8.250 nan 0.000 0.451 53 R N 1.341 121.852 120.500 0.017 0.000 2.189 53 R HA -0.028 4.309 4.340 -0.005 0.000 0.223 53 R C 1.575 177.892 176.300 0.028 0.000 1.092 53 R CA 0.606 56.716 56.100 0.016 0.000 0.989 53 R CB -0.010 30.299 30.300 0.015 0.000 0.876 53 R HN 0.156 nan 8.270 nan 0.000 0.457 54 L N 0.405 121.655 121.223 0.044 0.000 2.612 54 L HA 0.185 4.522 4.340 -0.005 0.000 0.230 54 L C 1.247 178.118 176.870 0.002 0.000 1.140 54 L CA 0.215 55.076 54.840 0.036 0.000 0.896 54 L CB -0.409 41.683 42.059 0.054 0.000 1.065 54 L HN 0.429 nan 8.230 nan 0.000 0.447 55 G N 1.392 110.187 108.800 -0.010 0.000 2.566 55 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.280 55 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.280 55 G C 0.073 174.942 174.900 -0.052 0.000 1.225 55 G CA 0.195 45.280 45.100 -0.024 0.000 0.966 55 G HN 0.450 nan 8.290 nan 0.000 0.560 56 N N 1.001 119.674 118.700 -0.046 0.000 2.466 56 N HA 0.312 5.049 4.740 -0.005 0.000 0.263 56 N C 1.691 177.156 175.510 -0.075 0.000 1.178 56 N CA 0.856 53.869 53.050 -0.063 0.000 0.983 56 N CB 0.779 39.243 38.487 -0.039 0.000 1.331 56 N HN 1.359 nan 8.380 nan 0.000 0.500 57 V N 1.137 120.962 119.914 -0.148 0.000 3.078 57 V HA -0.128 3.988 4.120 -0.005 0.000 0.265 57 V C 1.790 177.843 176.094 -0.068 0.000 1.122 57 V CA 1.646 63.846 62.300 -0.166 0.000 1.141 57 V CB -1.121 30.377 31.823 -0.540 0.000 0.735 57 V HN 0.630 nan 8.190 nan 0.000 0.498 58 S N 0.047 115.708 115.700 -0.066 0.000 2.507 58 S HA -0.163 4.304 4.470 -0.005 0.000 0.235 58 S C 1.793 176.398 174.600 0.007 0.000 0.988 58 S CA 1.199 59.393 58.200 -0.011 0.000 0.944 58 S CB -0.579 62.609 63.200 -0.019 0.000 0.762 58 S HN 0.760 nan 8.310 nan 0.000 0.526 59 Q N 1.087 120.887 119.800 0.001 0.000 2.369 59 Q HA 0.225 4.561 4.340 -0.005 0.000 0.206 59 Q C 1.721 177.733 176.000 0.020 0.000 0.963 59 Q CA 0.328 56.136 55.803 0.008 0.000 0.894 59 Q CB -0.557 28.183 28.738 0.003 0.000 0.965 59 Q HN 0.740 nan 8.270 nan 0.000 0.475 60 G N 1.467 110.289 108.800 0.036 0.000 2.583 60 G HA2 -0.458 3.499 3.960 -0.005 0.000 0.292 60 G HA3 -0.458 3.499 3.960 -0.005 0.000 0.292 60 G C 0.611 175.532 174.900 0.035 0.000 1.203 60 G CA 0.499 45.625 45.100 0.043 0.000 0.987 60 G HN 0.312 nan 8.290 nan 0.000 0.554 61 M N 1.330 120.944 119.600 0.023 0.000 2.195 61 M HA 0.113 4.589 4.480 -0.005 0.000 0.260 61 M C 2.714 179.026 176.300 0.019 0.000 1.066 61 M CA 2.936 58.247 55.300 0.018 0.000 1.089 61 M CB -0.770 31.835 32.600 0.008 0.000 1.377 61 M HN 1.346 nan 8.290 nan 0.000 0.411 62 A N -0.396 122.434 122.820 0.017 0.000 2.067 62 A HA -0.067 4.250 4.320 -0.005 0.000 0.219 62 A C 1.264 178.859 177.584 0.018 0.000 1.158 62 A CA 0.812 52.857 52.037 0.014 0.000 0.661 62 A CB -0.862 18.144 19.000 0.010 0.000 0.801 62 A HN 0.587 nan 8.150 nan 0.000 0.452 63 N N 1.158 119.871 118.700 0.023 0.000 2.402 63 N HA 0.035 4.772 4.740 -0.005 0.000 0.252 63 N C 0.003 175.535 175.510 0.036 0.000 1.118 63 N CA 0.421 53.486 53.050 0.026 0.000 0.945 63 N CB 0.845 39.348 38.487 0.026 0.000 1.147 63 N HN 0.408 nan 8.380 nan 0.000 0.495 64 D N 3.756 124.176 120.400 0.032 0.000 2.219 64 D HA -0.164 4.473 4.640 -0.005 0.000 0.205 64 D C 0.995 177.327 176.300 0.054 0.000 0.970 64 D CA 1.402 55.426 54.000 0.039 0.000 0.851 64 D CB 0.129 40.947 40.800 0.030 0.000 0.943 64 D HN 0.467 nan 8.370 nan 0.000 0.488 65 K N -0.685 119.748 120.400 0.055 0.000 2.103 65 K HA 0.019 4.336 4.320 -0.005 0.000 0.204 65 K C 1.979 178.645 176.600 0.110 0.000 1.052 65 K CA 0.456 56.787 56.287 0.074 0.000 0.945 65 K CB -0.110 32.424 32.500 0.058 0.000 0.722 65 K HN 0.108 nan 8.250 nan 0.000 0.443 66 L N 1.349 122.631 121.223 0.099 0.000 2.109 66 L HA -0.070 4.267 4.340 -0.005 0.000 0.207 66 L C 2.264 179.219 176.870 0.143 0.000 1.086 66 L CA 1.496 56.417 54.840 0.135 0.000 0.760 66 L CB -0.294 41.828 42.059 0.104 0.000 0.910 66 L HN -0.019 nan 8.230 nan 0.000 0.437 67 R N -0.735 119.822 120.500 0.095 0.000 2.096 67 R HA -0.102 4.234 4.340 -0.005 0.000 0.235 67 R C 2.149 178.500 176.300 0.085 0.000 1.127 67 R CA 1.288 57.432 56.100 0.073 0.000 0.968 67 R CB -0.657 29.674 30.300 0.051 0.000 0.861 67 R HN 0.544 nan 8.270 nan 0.000 0.440 68 G N -0.825 108.037 108.800 0.102 0.000 2.402 68 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.216 68 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.216 68 G C 1.232 176.214 174.900 0.138 0.000 1.162 68 G CA 1.198 46.362 45.100 0.107 0.000 0.777 68 G HN 0.483 nan 8.290 nan 0.000 0.539 69 H N 0.881 120.005 119.070 0.090 0.000 2.357 69 H HA 0.043 4.597 4.556 -0.004 0.000 0.301 69 H C 2.686 178.076 175.328 0.104 0.000 1.082 69 H CA 1.879 57.995 56.048 0.113 0.000 1.342 69 H CB -0.083 29.760 29.762 0.136 0.000 1.389 69 H HN 0.258 nan 8.280 nan 0.000 0.511 70 S N 0.022 115.706 115.700 -0.026 0.000 2.368 70 S HA -0.110 4.357 4.470 -0.005 0.000 0.225 70 S C 2.259 176.818 174.600 -0.069 0.000 1.030 70 S CA 1.400 59.543 58.200 -0.094 0.000 0.999 70 S CB -0.202 62.994 63.200 -0.007 0.000 0.844 70 S HN 0.414 nan 8.310 nan 0.000 0.459 71 I N 1.315 121.891 120.570 0.009 0.000 2.202 71 I HA -0.159 4.007 4.170 -0.005 0.000 0.242 71 I C 2.469 178.685 176.117 0.166 0.000 1.091 71 I CA 1.158 62.504 61.300 0.076 0.000 1.368 71 I CB -0.883 37.195 38.000 0.129 0.000 1.058 71 I HN 0.258 nan 8.210 nan 0.000 0.410 72 T N 1.585 116.219 114.554 0.133 0.000 2.759 72 T HA -0.200 4.147 4.350 -0.005 0.000 0.269 72 T C 1.959 176.730 174.700 0.118 0.000 1.042 72 T CA 1.274 63.476 62.100 0.170 0.000 1.140 72 T CB -0.380 68.547 68.868 0.098 0.000 0.864 72 T HN 0.336 nan 8.240 nan 0.000 0.455 73 L N 0.385 121.581 121.223 -0.046 0.000 2.046 73 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 73 L C 2.210 179.073 176.870 -0.010 0.000 1.077 73 L CA 1.374 56.184 54.840 -0.051 0.000 0.747 73 L CB -0.343 41.598 42.059 -0.196 0.000 0.896 73 L HN 0.177 nan 8.230 nan 0.000 0.432 74 M N -1.285 118.304 119.600 -0.020 0.000 2.374 74 M HA -0.184 4.292 4.480 -0.005 0.000 0.264 74 M C 1.948 178.199 176.300 -0.081 0.000 1.067 74 M CA 1.473 56.765 55.300 -0.012 0.000 1.103 74 M CB -1.098 31.456 32.600 -0.076 0.000 1.402 74 M HN 0.318 nan 8.290 nan 0.000 0.444 75 Y N -0.017 120.301 120.300 0.031 0.000 2.519 75 Y HA 0.093 4.639 4.550 -0.006 0.000 0.287 75 Y C 2.425 178.243 175.900 -0.136 0.000 1.128 75 Y CA 0.881 58.980 58.100 -0.000 0.000 1.282 75 Y CB -0.584 37.882 38.460 0.010 0.000 1.027 75 Y HN 0.239 nan 8.280 nan 0.000 0.551 76 A N -0.279 122.479 122.820 -0.104 0.000 1.898 76 A HA -0.050 4.266 4.320 -0.005 0.000 0.214 76 A C 2.087 179.116 177.584 -0.925 0.000 1.183 76 A CA 0.990 52.770 52.037 -0.429 0.000 0.622 76 A CB -0.785 18.057 19.000 -0.263 0.000 0.824 76 A HN 0.422 nan 8.150 nan 0.000 0.444 77 L N -0.824 120.034 121.223 -0.609 0.000 2.141 77 L HA -0.196 4.141 4.340 -0.005 0.000 0.209 77 L C 2.791 179.208 176.870 -0.755 0.000 1.094 77 L CA 1.556 56.020 54.840 -0.628 0.000 0.763 77 L CB -0.431 41.386 42.059 -0.403 0.000 0.908 77 L HN 0.477 nan 8.230 nan 0.000 0.437 78 Q N 0.795 120.274 119.800 -0.535 0.000 2.124 78 Q HA -0.238 4.099 4.340 -0.005 0.000 0.202 78 Q C 1.966 177.819 176.000 -0.245 0.000 0.977 78 Q CA 1.888 57.503 55.803 -0.313 0.000 0.850 78 Q CB -0.245 28.536 28.738 0.073 0.000 0.901 78 Q HN 0.343 nan 8.270 nan 0.000 0.429 79 N N -0.641 117.907 118.700 -0.254 0.000 2.142 79 N HA -0.133 4.604 4.740 -0.005 0.000 0.186 79 N C 1.257 176.723 175.510 -0.074 0.000 1.023 79 N CA 1.355 54.311 53.050 -0.157 0.000 0.852 79 N CB -0.316 38.056 38.487 -0.192 0.000 0.998 79 N HN 0.246 nan 8.380 nan 0.000 0.424 80 F N 1.149 120.955 119.950 -0.240 0.000 2.134 80 F HA -0.039 4.484 4.527 -0.006 0.000 0.299 80 F C 2.282 177.904 175.800 -0.296 0.000 1.097 80 F CA 0.292 58.129 58.000 -0.272 0.000 1.264 80 F CB -0.813 37.992 39.000 -0.324 0.000 1.001 80 F HN 0.041 nan 8.300 nan 0.000 0.479 81 I N 0.160 120.607 120.570 -0.207 0.000 2.226 81 I HA -0.236 3.930 4.170 -0.005 0.000 0.245 81 I C 1.826 177.857 176.117 -0.143 0.000 1.100 81 I CA 1.387 62.519 61.300 -0.280 0.000 1.374 81 I CB -1.186 36.504 38.000 -0.517 0.000 1.057 81 I HN 0.099 nan 8.210 nan 0.000 0.413 82 D N 0.505 120.847 120.400 -0.097 0.000 2.310 82 D HA -0.126 4.511 4.640 -0.005 0.000 0.212 82 D C 1.764 178.048 176.300 -0.026 0.000 0.965 82 D CA 0.739 54.718 54.000 -0.034 0.000 0.879 82 D CB 0.034 40.831 40.800 -0.004 0.000 0.921 82 D HN 0.383 nan 8.370 nan 0.000 0.510 83 Q N -0.117 119.664 119.800 -0.031 0.000 2.280 83 Q HA 0.178 4.515 4.340 -0.005 0.000 0.201 83 Q C 2.162 178.128 176.000 -0.057 0.000 0.890 83 Q CA -0.143 55.643 55.803 -0.028 0.000 0.947 83 Q CB 0.345 29.077 28.738 -0.011 0.000 1.081 83 Q HN 0.368 nan 8.270 nan 0.000 0.502 84 L N 0.539 121.716 121.223 -0.076 0.000 2.265 84 L HA -0.186 4.151 4.340 -0.005 0.000 0.215 84 L C 1.383 178.213 176.870 -0.065 0.000 1.117 84 L CA 1.001 55.785 54.840 -0.093 0.000 0.782 84 L CB -0.179 41.813 42.059 -0.112 0.000 0.914 84 L HN 0.125 nan 8.230 nan 0.000 0.441 85 D N -0.433 119.941 120.400 -0.043 0.000 2.183 85 D HA -0.083 4.554 4.640 -0.005 0.000 0.203 85 D C 0.901 177.188 176.300 -0.023 0.000 0.969 85 D CA 0.902 54.885 54.000 -0.028 0.000 0.842 85 D CB 0.029 40.819 40.800 -0.016 0.000 0.957 85 D HN 0.167 nan 8.370 nan 0.000 0.484 86 N N 0.546 119.231 118.700 -0.025 0.000 2.569 86 N HA 0.096 4.833 4.740 -0.005 0.000 0.254 86 N C -2.028 173.466 175.510 -0.027 0.000 1.004 86 N CA -1.730 51.311 53.050 -0.014 0.000 0.904 86 N CB 2.272 40.757 38.487 -0.004 0.000 1.165 86 N HN -0.187 nan 8.380 nan 0.000 0.513 87 P HA -0.107 nan 4.420 nan 0.000 0.219 87 P C 0.443 177.708 177.300 -0.059 0.000 1.146 87 P CA 1.013 64.081 63.100 -0.054 0.000 0.808 87 P CB 0.694 32.388 31.700 -0.010 0.000 0.779 88 D N 0.131 120.548 120.400 0.029 0.000 2.144 88 D HA -0.121 4.516 4.640 -0.005 0.000 0.200 88 D C 1.508 177.807 176.300 -0.002 0.000 0.978 88 D CA 1.061 55.101 54.000 0.068 0.000 0.833 88 D CB -0.261 40.598 40.800 0.098 0.000 0.961 88 D HN 0.193 nan 8.370 nan 0.000 0.470 89 D N 0.431 120.823 120.400 -0.012 0.000 2.162 89 D HA -0.077 4.560 4.640 -0.005 0.000 0.203 89 D C 2.226 178.501 176.300 -0.042 0.000 0.967 89 D CA 0.091 54.083 54.000 -0.013 0.000 0.840 89 D CB -0.140 40.660 40.800 -0.001 0.000 0.972 89 D HN 0.122 nan 8.370 nan 0.000 0.482 90 L N 0.961 122.135 121.223 -0.081 0.000 2.046 90 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 90 L C 2.157 178.908 176.870 -0.198 0.000 1.077 90 L CA 1.395 56.157 54.840 -0.132 0.000 0.747 90 L CB -0.523 41.431 42.059 -0.175 0.000 0.896 90 L HN -0.157 nan 8.230 nan 0.000 0.432 91 V N -0.208 119.557 119.914 -0.248 0.000 2.343 91 V HA -0.332 3.785 4.120 -0.005 0.000 0.247 91 V C 2.878 178.867 176.094 -0.175 0.000 1.051 91 V CA 1.682 63.790 62.300 -0.321 0.000 1.036 91 V CB -0.971 30.496 31.823 -0.593 0.000 0.654 91 V HN 0.863 nan 8.190 nan 0.000 0.451 92 C N 0.508 119.753 119.300 -0.091 0.000 2.432 92 C HA -0.013 4.444 4.460 -0.005 0.000 0.280 92 C C 2.563 177.563 174.990 0.017 0.000 1.353 92 C CA 0.674 59.680 59.018 -0.021 0.000 1.766 92 C CB -1.520 26.225 27.740 0.009 0.000 1.924 92 C HN 0.494 nan 8.230 nan 0.000 0.509 93 V N -0.326 119.605 119.914 0.028 0.000 2.788 93 V HA 0.076 4.193 4.120 -0.005 0.000 0.251 93 V C 2.296 178.504 176.094 0.190 0.000 1.068 93 V CA 1.604 63.978 62.300 0.123 0.000 1.090 93 V CB -1.078 30.843 31.823 0.164 0.000 0.710 93 V HN 0.395 nan 8.190 nan 0.000 0.467 94 V N 0.957 120.874 119.914 0.005 0.000 2.488 94 V HA -0.118 3.999 4.120 -0.005 0.000 0.246 94 V C 2.737 178.860 176.094 0.048 0.000 1.046 94 V CA 2.195 64.439 62.300 -0.094 0.000 1.053 94 V CB -0.559 31.035 31.823 -0.380 0.000 0.679 94 V HN 0.590 nan 8.190 nan 0.000 0.458 95 E N 0.262 120.465 120.200 0.004 0.000 2.107 95 E HA -0.246 4.101 4.350 -0.005 0.000 0.191 95 E C 2.162 178.801 176.600 0.065 0.000 0.982 95 E CA 1.141 57.549 56.400 0.014 0.000 0.809 95 E CB -0.093 29.600 29.700 -0.012 0.000 0.756 95 E HN 0.411 nan 8.360 nan 0.000 0.459 96 K N 1.391 121.852 120.400 0.102 0.000 2.026 96 K HA -0.182 4.135 4.320 -0.005 0.000 0.208 96 K C 1.794 178.491 176.600 0.162 0.000 1.048 96 K CA 1.135 57.490 56.287 0.114 0.000 0.929 96 K CB -0.629 31.944 32.500 0.121 0.000 0.713 96 K HN 0.088 nan 8.250 nan 0.000 0.439 97 F N 0.967 120.974 119.950 0.094 0.000 2.095 97 F HA -0.148 4.376 4.527 -0.004 0.000 0.298 97 F C 1.924 177.793 175.800 0.115 0.000 1.104 97 F CA 2.006 60.091 58.000 0.142 0.000 1.232 97 F CB -0.780 38.364 39.000 0.240 0.000 0.987 97 F HN 0.113 nan 8.300 nan 0.000 0.475 98 A N 0.062 122.912 122.820 0.050 0.000 1.940 98 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 98 A C 2.305 179.854 177.584 -0.057 0.000 1.176 98 A CA 1.854 53.836 52.037 -0.091 0.000 0.631 98 A CB -1.464 17.506 19.000 -0.050 0.000 0.814 98 A HN 0.318 nan 8.150 nan 0.000 0.446 99 V N 1.102 121.004 119.914 -0.020 0.000 2.236 99 V HA -0.393 3.723 4.120 -0.005 0.000 0.255 99 V C 2.365 178.439 176.094 -0.034 0.000 1.068 99 V CA 2.503 64.793 62.300 -0.016 0.000 1.044 99 V CB -1.038 30.785 31.823 0.001 0.000 0.653 99 V HN 0.605 nan 8.190 nan 0.000 0.448 100 N N -0.835 117.833 118.700 -0.053 0.000 2.188 100 N HA -0.133 4.603 4.740 -0.005 0.000 0.184 100 N C 1.724 177.131 175.510 -0.171 0.000 1.018 100 N CA 1.532 54.515 53.050 -0.112 0.000 0.858 100 N CB -0.501 37.893 38.487 -0.155 0.000 0.989 100 N HN 0.671 nan 8.380 nan 0.000 0.426 101 H N 0.206 119.148 119.070 -0.214 0.000 2.423 101 H HA 0.145 4.698 4.556 -0.005 0.000 0.297 101 H C 1.979 177.229 175.328 -0.130 0.000 1.075 101 H CA 0.696 56.632 56.048 -0.187 0.000 1.342 101 H CB -0.043 29.575 29.762 -0.240 0.000 1.395 101 H HN 0.197 nan 8.280 nan 0.000 0.530 102 I N -0.295 120.274 120.570 -0.002 0.000 2.353 102 I HA -0.216 3.950 4.170 -0.005 0.000 0.248 102 I C 1.903 178.008 176.117 -0.018 0.000 1.119 102 I CA 1.247 62.538 61.300 -0.014 0.000 1.417 102 I CB -0.186 37.802 38.000 -0.019 0.000 1.078 102 I HN 0.243 nan 8.210 nan 0.000 0.421 103 T N 0.426 114.960 114.554 -0.033 0.000 2.833 103 T HA -0.146 4.201 4.350 -0.005 0.000 0.269 103 T C 1.798 176.480 174.700 -0.030 0.000 1.054 103 T CA 1.157 63.238 62.100 -0.031 0.000 1.135 103 T CB -0.237 68.607 68.868 -0.041 0.000 0.869 103 T HN 0.291 nan 8.240 nan 0.000 0.466 104 R N 0.703 121.171 120.500 -0.053 0.000 2.313 104 R HA 0.101 4.438 4.340 -0.005 0.000 0.199 104 R C 0.288 176.602 176.300 0.023 0.000 0.958 104 R CA 0.085 56.162 56.100 -0.038 0.000 1.047 104 R CB 0.156 30.380 30.300 -0.128 0.000 0.955 104 R HN 0.060 nan 8.270 nan 0.000 0.481 105 K N -0.233 120.177 120.400 0.017 0.000 3.281 105 K HA -0.174 4.143 4.320 -0.005 0.000 0.295 105 K C -0.408 176.222 176.600 0.049 0.000 1.233 105 K CA 0.692 57.008 56.287 0.048 0.000 0.866 105 K CB -1.908 30.643 32.500 0.085 0.000 1.265 105 K HN 0.188 nan 8.250 nan 0.000 0.482 106 I N 2.208 122.768 120.570 -0.016 0.000 2.452 106 I HA 0.009 4.175 4.170 -0.005 0.000 0.287 106 I C 1.514 177.648 176.117 0.029 0.000 1.079 106 I CA 0.174 61.446 61.300 -0.046 0.000 1.387 106 I CB 0.449 38.424 38.000 -0.041 0.000 1.404 106 I HN 0.209 nan 8.210 nan 0.000 0.522 107 S N 5.012 120.748 115.700 0.059 0.000 2.693 107 S HA 0.560 5.027 4.470 -0.005 0.000 0.276 107 S C 1.184 175.838 174.600 0.089 0.000 1.192 107 S CA -0.201 58.036 58.200 0.062 0.000 0.994 107 S CB 1.754 64.995 63.200 0.068 0.000 1.012 107 S HN 0.665 nan 8.310 nan 0.000 0.550 108 A N 1.033 123.892 122.820 0.066 0.000 1.940 108 A HA 0.121 4.438 4.320 -0.005 0.000 0.219 108 A C 2.323 179.985 177.584 0.130 0.000 1.176 108 A CA 1.819 53.908 52.037 0.086 0.000 0.631 108 A CB -1.660 17.366 19.000 0.043 0.000 0.814 108 A HN 1.309 nan 8.150 nan 0.000 0.446 109 A N -0.360 122.521 122.820 0.102 0.000 1.902 109 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 109 A C 1.968 179.624 177.584 0.120 0.000 1.181 109 A CA 1.591 53.687 52.037 0.099 0.000 0.623 109 A CB -0.388 18.660 19.000 0.080 0.000 0.818 109 A HN 0.513 nan 8.150 nan 0.000 0.443 110 E N -0.853 119.427 120.200 0.135 0.000 2.017 110 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 110 E C 1.828 178.518 176.600 0.150 0.000 0.997 110 E CA 1.213 57.696 56.400 0.138 0.000 0.804 110 E CB -0.633 29.133 29.700 0.110 0.000 0.757 110 E HN 0.626 nan 8.360 nan 0.000 0.448 111 F N 1.583 121.555 119.950 0.038 0.000 2.154 111 F HA -0.148 4.375 4.527 -0.006 0.000 0.301 111 F C 2.292 178.128 175.800 0.059 0.000 1.087 111 F CA 1.814 59.846 58.000 0.053 0.000 1.274 111 F CB -0.523 38.505 39.000 0.046 0.000 1.009 111 F HN 0.072 nan 8.300 nan 0.000 0.485 112 G N -0.404 108.512 108.800 0.193 0.000 2.501 112 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.220 112 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.220 112 G C 1.644 176.560 174.900 0.027 0.000 1.114 112 G CA 0.610 45.776 45.100 0.109 0.000 0.757 112 G HN 0.342 nan 8.290 nan 0.000 0.559 113 K N -0.525 119.881 120.400 0.011 0.000 2.362 113 K HA 0.039 4.356 4.320 -0.005 0.000 0.200 113 K C 1.980 178.547 176.600 -0.054 0.000 1.046 113 K CA 0.226 56.512 56.287 -0.001 0.000 0.952 113 K CB -0.033 32.486 32.500 0.032 0.000 0.753 113 K HN 0.330 nan 8.250 nan 0.000 0.466 114 I N 1.885 122.375 120.570 -0.134 0.000 2.830 114 I HA -0.180 3.987 4.170 -0.005 0.000 0.263 114 I C 1.134 177.187 176.117 -0.107 0.000 1.230 114 I CA 1.123 62.317 61.300 -0.175 0.000 1.480 114 I CB -0.276 37.520 38.000 -0.340 0.000 1.095 114 I HN 0.152 nan 8.210 nan 0.000 0.455 115 N N -0.021 118.648 118.700 -0.052 0.000 2.166 115 N HA -0.154 4.583 4.740 -0.005 0.000 0.186 115 N C 1.931 177.431 175.510 -0.016 0.000 1.019 115 N CA 1.044 54.090 53.050 -0.007 0.000 0.856 115 N CB -0.370 38.135 38.487 0.030 0.000 0.993 115 N HN 0.512 nan 8.380 nan 0.000 0.426 116 G N 1.740 110.527 108.800 -0.022 0.000 2.453 116 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.215 116 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.215 116 G C -0.814 174.060 174.900 -0.044 0.000 1.201 116 G CA 0.581 45.669 45.100 -0.020 0.000 0.784 116 G HN 0.263 nan 8.290 nan 0.000 0.545 117 P HA -0.056 nan 4.420 nan 0.000 0.216 117 P C 1.908 179.137 177.300 -0.119 0.000 1.150 117 P CA 0.800 63.839 63.100 -0.101 0.000 0.837 117 P CB -0.043 31.574 31.700 -0.137 0.000 0.786 118 I N -0.563 119.928 120.570 -0.132 0.000 2.252 118 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 118 I C 2.471 178.499 176.117 -0.147 0.000 1.102 118 I CA 1.457 62.643 61.300 -0.191 0.000 1.385 118 I CB -0.479 37.401 38.000 -0.199 0.000 1.064 118 I HN -0.052 nan 8.210 nan 0.000 0.414 119 K N 1.522 121.882 120.400 -0.065 0.000 2.063 119 K HA -0.210 4.107 4.320 -0.005 0.000 0.208 119 K C 2.096 178.688 176.600 -0.014 0.000 1.048 119 K CA 1.535 57.815 56.287 -0.012 0.000 0.928 119 K CB 0.061 32.573 32.500 0.019 0.000 0.713 119 K HN 0.224 nan 8.250 nan 0.000 0.442 120 K N 0.048 120.428 120.400 -0.033 0.000 2.103 120 K HA -0.066 4.251 4.320 -0.005 0.000 0.204 120 K C 2.010 178.585 176.600 -0.041 0.000 1.052 120 K CA 1.173 57.444 56.287 -0.028 0.000 0.945 120 K CB 0.063 32.543 32.500 -0.033 0.000 0.722 120 K HN -0.013 nan 8.250 nan 0.000 0.443 121 V N 2.001 121.868 119.914 -0.080 0.000 2.358 121 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 121 V C 2.227 178.276 176.094 -0.074 0.000 1.047 121 V CA 1.504 63.745 62.300 -0.097 0.000 1.035 121 V CB -0.409 31.320 31.823 -0.156 0.000 0.658 121 V HN 0.264 nan 8.190 nan 0.000 0.452 122 L N 0.124 121.297 121.223 -0.084 0.000 2.017 122 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 122 L C 2.760 179.708 176.870 0.131 0.000 1.073 122 L CA 1.669 56.505 54.840 -0.006 0.000 0.745 122 L CB -0.809 41.242 42.059 -0.014 0.000 0.894 122 L HN 0.365 nan 8.230 nan 0.000 0.432 123 A N 0.114 122.981 122.820 0.078 0.000 1.940 123 A HA -0.237 4.080 4.320 -0.005 0.000 0.219 123 A C 2.474 180.082 177.584 0.040 0.000 1.176 123 A CA 2.038 54.118 52.037 0.071 0.000 0.631 123 A CB -0.746 18.281 19.000 0.045 0.000 0.814 123 A HN 0.548 nan 8.150 nan 0.000 0.446 124 S N -0.821 114.891 115.700 0.020 0.000 2.474 124 S HA -0.051 4.415 4.470 -0.005 0.000 0.235 124 S C 1.132 175.736 174.600 0.007 0.000 0.997 124 S CA 1.152 59.352 58.200 0.001 0.000 0.949 124 S CB -0.074 63.116 63.200 -0.016 0.000 0.766 124 S HN 0.425 nan 8.310 nan 0.000 0.517 125 K N 1.424 121.856 120.400 0.053 0.000 2.440 125 K HA 0.306 4.623 4.320 -0.005 0.000 0.206 125 K C 0.082 176.664 176.600 -0.030 0.000 1.025 125 K CA -0.213 56.121 56.287 0.078 0.000 1.135 125 K CB -0.470 32.159 32.500 0.215 0.000 0.856 125 K HN 0.344 nan 8.250 nan 0.000 0.502 126 N N 0.429 119.091 118.700 -0.064 0.000 2.850 126 N HA -0.175 4.562 4.740 -0.005 0.000 0.249 126 N C -1.102 174.230 175.510 -0.296 0.000 1.060 126 N CA 0.545 53.485 53.050 -0.183 0.000 0.825 126 N CB -1.222 37.107 38.487 -0.262 0.000 1.132 126 N HN 0.137 nan 8.380 nan 0.000 0.564 127 F N 0.962 120.886 119.950 -0.043 0.000 2.415 127 F HA 0.542 5.066 4.527 -0.005 0.000 0.348 127 F C 1.554 177.447 175.800 0.154 0.000 1.119 127 F CA -0.063 57.932 58.000 -0.009 0.000 1.069 127 F CB 1.407 40.294 39.000 -0.188 0.000 1.124 127 F HN -0.079 nan 8.300 nan 0.000 0.472 128 G N 1.807 110.866 108.800 0.431 0.000 2.531 128 G HA2 0.148 4.105 3.960 -0.005 0.000 0.281 128 G HA3 0.148 4.105 3.960 -0.005 0.000 0.281 128 G C 0.283 175.343 174.900 0.268 0.000 1.382 128 G CA -0.472 44.794 45.100 0.277 0.000 1.045 128 G HN 0.540 nan 8.290 nan 0.000 0.533 129 D N -0.486 120.003 120.400 0.148 0.000 2.204 129 D HA -0.216 4.421 4.640 -0.005 0.000 0.189 129 D C 2.127 178.476 176.300 0.082 0.000 1.006 129 D CA 1.737 55.798 54.000 0.102 0.000 0.855 129 D CB -0.043 40.791 40.800 0.057 0.000 0.946 129 D HN 0.514 nan 8.370 nan 0.000 0.448 130 K N -0.649 119.755 120.400 0.007 0.000 2.089 130 K HA -0.245 4.072 4.320 -0.005 0.000 0.210 130 K C 2.056 178.571 176.600 -0.143 0.000 1.048 130 K CA 1.436 57.642 56.287 -0.135 0.000 0.926 130 K CB -0.246 32.069 32.500 -0.309 0.000 0.714 130 K HN 0.264 nan 8.250 nan 0.000 0.448 131 Y N -0.195 120.214 120.300 0.182 0.000 2.286 131 Y HA 0.008 4.555 4.550 -0.006 0.000 0.293 131 Y C 2.360 178.437 175.900 0.296 0.000 1.124 131 Y CA 0.889 59.138 58.100 0.249 0.000 1.178 131 Y CB -0.425 38.222 38.460 0.312 0.000 1.010 131 Y HN 0.174 nan 8.280 nan 0.000 0.536 132 A N 0.435 123.456 122.820 0.334 0.000 1.933 132 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 132 A C 1.931 179.641 177.584 0.210 0.000 1.175 132 A CA 1.953 54.137 52.037 0.246 0.000 0.628 132 A CB -0.935 18.156 19.000 0.153 0.000 0.814 132 A HN 0.605 nan 8.150 nan 0.000 0.444 133 N N 0.072 118.856 118.700 0.140 0.000 2.142 133 N HA -0.064 4.673 4.740 -0.005 0.000 0.186 133 N C 1.998 177.551 175.510 0.072 0.000 1.023 133 N CA 0.915 54.014 53.050 0.082 0.000 0.852 133 N CB -0.241 38.266 38.487 0.033 0.000 0.998 133 N HN 0.496 nan 8.380 nan 0.000 0.424 134 A N 0.702 123.563 122.820 0.070 0.000 1.877 134 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 134 A C 1.629 179.180 177.584 -0.056 0.000 1.186 134 A CA 1.153 53.176 52.037 -0.024 0.000 0.620 134 A CB -1.020 17.948 19.000 -0.053 0.000 0.822 134 A HN 0.433 nan 8.150 nan 0.000 0.443 135 W N -0.373 120.939 121.300 0.021 0.000 2.425 135 W HA 0.085 4.742 4.660 -0.006 0.000 0.277 135 W C 2.643 179.162 176.519 -0.000 0.000 1.231 135 W CA 1.091 58.440 57.345 0.007 0.000 1.248 135 W CB -0.096 29.374 29.460 0.016 0.000 1.117 135 W HN 0.396 nan 8.180 nan 0.000 0.568 136 A N 0.223 123.163 122.820 0.199 0.000 1.969 136 A HA -0.180 4.136 4.320 -0.005 0.000 0.218 136 A C 1.891 179.511 177.584 0.060 0.000 1.169 136 A CA 1.498 53.608 52.037 0.122 0.000 0.635 136 A CB -0.471 18.584 19.000 0.091 0.000 0.810 136 A HN 0.288 nan 8.150 nan 0.000 0.445 137 K N -1.039 119.369 120.400 0.014 0.000 2.155 137 K HA -0.013 4.304 4.320 -0.005 0.000 0.203 137 K C 1.824 178.378 176.600 -0.077 0.000 1.052 137 K CA 1.034 57.298 56.287 -0.038 0.000 0.948 137 K CB -0.209 32.251 32.500 -0.065 0.000 0.728 137 K HN 0.399 nan 8.250 nan 0.000 0.448 138 L N 0.754 121.918 121.223 -0.099 0.000 2.072 138 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 138 L C 1.853 178.667 176.870 -0.093 0.000 1.079 138 L CA 1.426 56.171 54.840 -0.159 0.000 0.752 138 L CB -0.195 41.725 42.059 -0.231 0.000 0.906 138 L HN -0.139 nan 8.230 nan 0.000 0.436 139 V N 0.209 120.151 119.914 0.046 0.000 2.490 139 V HA -0.240 3.877 4.120 -0.005 0.000 0.250 139 V C 2.809 178.951 176.094 0.080 0.000 1.061 139 V CA 1.381 63.770 62.300 0.148 0.000 1.064 139 V CB -1.417 30.535 31.823 0.215 0.000 0.670 139 V HN 0.584 nan 8.190 nan 0.000 0.461 140 A N -0.002 122.831 122.820 0.022 0.000 1.972 140 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 140 A C 2.385 179.926 177.584 -0.071 0.000 1.169 140 A CA 1.996 54.029 52.037 -0.007 0.000 0.635 140 A CB -0.600 18.390 19.000 -0.015 0.000 0.810 140 A HN 0.362 nan 8.150 nan 0.000 0.446 141 V N -0.402 119.433 119.914 -0.130 0.000 2.343 141 V HA -0.229 3.888 4.120 -0.005 0.000 0.247 141 V C 2.542 178.495 176.094 -0.234 0.000 1.051 141 V CA 2.003 64.182 62.300 -0.201 0.000 1.036 141 V CB -0.802 30.849 31.823 -0.287 0.000 0.654 141 V HN 0.384 nan 8.190 nan 0.000 0.451 142 V N -0.485 119.272 119.914 -0.261 0.000 2.358 142 V HA -0.290 3.826 4.120 -0.005 0.000 0.246 142 V C 2.444 178.359 176.094 -0.298 0.000 1.047 142 V CA 1.887 63.989 62.300 -0.329 0.000 1.035 142 V CB -0.741 30.835 31.823 -0.411 0.000 0.658 142 V HN 0.567 nan 8.190 nan 0.000 0.452 143 Q N 0.042 119.737 119.800 -0.175 0.000 2.084 143 Q HA -0.162 4.174 4.340 -0.005 0.000 0.202 143 Q C 2.359 178.306 176.000 -0.088 0.000 0.978 143 Q CA 1.728 57.472 55.803 -0.098 0.000 0.844 143 Q CB -0.419 28.331 28.738 0.021 0.000 0.898 143 Q HN 0.667 nan 8.270 nan 0.000 0.426 144 A N 0.575 123.343 122.820 -0.087 0.000 2.125 144 A HA -0.007 4.309 4.320 -0.005 0.000 0.219 144 A C 2.004 179.541 177.584 -0.078 0.000 1.156 144 A CA 1.366 53.361 52.037 -0.069 0.000 0.671 144 A CB -0.308 18.649 19.000 -0.070 0.000 0.794 144 A HN 0.364 nan 8.150 nan 0.000 0.459 145 A N -1.119 121.633 122.820 -0.113 0.000 2.267 145 A HA 0.530 4.847 4.320 -0.005 0.000 0.213 145 A C 0.909 178.438 177.584 -0.092 0.000 1.192 145 A CA -0.159 51.818 52.037 -0.102 0.000 0.851 145 A CB -0.097 18.829 19.000 -0.124 0.000 0.881 145 A HN 0.407 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.160 121.223 -0.104 0.000 2.949 146 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 146 L CB 0.000 41.990 42.059 -0.114 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502