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 3g53_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 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 V N 6.167 126.033 119.914 -0.081 0.000 2.490 3 V HA -0.051 4.070 4.120 0.001 0.000 0.250 3 V C 1.495 177.430 176.094 -0.265 0.000 1.061 3 V CA 1.999 64.166 62.300 -0.223 0.000 1.064 3 V CB -0.753 30.861 31.823 -0.348 0.000 0.670 3 V HN 0.935 nan 8.190 nan 0.000 0.461 4 Y N 0.400 120.668 120.300 -0.054 0.000 2.242 4 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 4 Y C 2.531 178.401 175.900 -0.049 0.000 1.137 4 Y CA 1.801 59.871 58.100 -0.050 0.000 1.181 4 Y CB -0.426 38.011 38.460 -0.039 0.000 0.989 4 Y HN 0.316 nan 8.280 nan 0.000 0.527 5 D N -0.397 120.060 120.400 0.094 0.000 2.178 5 D HA -0.107 4.534 4.640 0.001 0.000 0.202 5 D C 2.221 178.514 176.300 -0.011 0.000 0.974 5 D CA 1.215 55.237 54.000 0.036 0.000 0.841 5 D CB -0.299 40.516 40.800 0.025 0.000 0.953 5 D HN 0.341 nan 8.370 nan 0.000 0.478 6 A N 1.163 123.958 122.820 -0.042 0.000 1.898 6 A HA -0.005 4.315 4.320 0.001 0.000 0.216 6 A C 2.320 179.848 177.584 -0.092 0.000 1.181 6 A CA 1.896 53.889 52.037 -0.074 0.000 0.620 6 A CB -0.599 18.340 19.000 -0.102 0.000 0.819 6 A HN 0.217 nan 8.150 nan 0.000 0.442 7 A N -0.164 122.592 122.820 -0.107 0.000 1.972 7 A HA 0.190 4.510 4.320 0.001 0.000 0.219 7 A C 2.341 179.883 177.584 -0.069 0.000 1.169 7 A CA 1.788 53.758 52.037 -0.113 0.000 0.635 7 A CB -0.808 18.116 19.000 -0.127 0.000 0.810 7 A HN 1.071 nan 8.150 nan 0.000 0.446 8 A N -1.194 121.605 122.820 -0.035 0.000 2.172 8 A HA -0.076 4.245 4.320 0.001 0.000 0.216 8 A C 1.879 179.441 177.584 -0.036 0.000 1.154 8 A CA 1.168 53.192 52.037 -0.022 0.000 0.701 8 A CB -0.260 18.740 19.000 -0.000 0.000 0.789 8 A HN 0.491 nan 8.150 nan 0.000 0.465 9 Q N -0.431 119.338 119.800 -0.051 0.000 2.432 9 Q HA 0.132 4.473 4.340 0.001 0.000 0.205 9 Q C 0.164 176.122 176.000 -0.070 0.000 0.945 9 Q CA 0.356 56.126 55.803 -0.055 0.000 0.924 9 Q CB -0.148 28.555 28.738 -0.057 0.000 1.016 9 Q HN 0.635 nan 8.270 nan 0.000 0.503 10 L N 3.061 124.234 121.223 -0.083 0.000 2.395 10 L HA 0.095 4.435 4.340 0.001 0.000 0.268 10 L C 0.799 177.624 176.870 -0.075 0.000 1.223 10 L CA -0.346 54.435 54.840 -0.100 0.000 1.093 10 L CB -0.500 41.483 42.059 -0.125 0.000 1.349 10 L HN 0.034 nan 8.230 nan 0.000 0.427 11 T N -1.762 112.753 114.554 -0.064 0.000 2.732 11 T HA 0.335 4.685 4.350 0.001 0.000 0.287 11 T C 1.492 176.165 174.700 -0.045 0.000 0.993 11 T CA -0.058 62.014 62.100 -0.047 0.000 0.966 11 T CB 1.541 70.385 68.868 -0.040 0.000 1.047 11 T HN 0.407 nan 8.240 nan 0.000 0.527 12 A N 0.749 123.550 122.820 -0.031 0.000 1.892 12 A HA -0.144 4.176 4.320 0.001 0.000 0.218 12 A C 2.076 179.647 177.584 -0.022 0.000 1.188 12 A CA 1.964 53.987 52.037 -0.022 0.000 0.631 12 A CB -1.157 17.835 19.000 -0.013 0.000 0.822 12 A HN 0.918 nan 8.150 nan 0.000 0.447 13 D N -0.369 120.016 120.400 -0.026 0.000 2.144 13 D HA -0.086 4.555 4.640 0.001 0.000 0.200 13 D C 2.092 178.367 176.300 -0.042 0.000 0.978 13 D CA 1.456 55.439 54.000 -0.027 0.000 0.833 13 D CB -0.417 40.363 40.800 -0.032 0.000 0.961 13 D HN 0.261 nan 8.370 nan 0.000 0.470 14 V N 1.322 121.199 119.914 -0.062 0.000 2.358 14 V HA -0.209 3.911 4.120 0.001 0.000 0.246 14 V C 2.363 178.394 176.094 -0.105 0.000 1.047 14 V CA 1.453 63.697 62.300 -0.093 0.000 1.035 14 V CB -0.347 31.410 31.823 -0.110 0.000 0.658 14 V HN 0.144 nan 8.190 nan 0.000 0.452 15 K N 0.074 120.423 120.400 -0.085 0.000 2.097 15 K HA -0.220 4.101 4.320 0.001 0.000 0.206 15 K C 2.253 178.837 176.600 -0.025 0.000 1.049 15 K CA 1.392 57.630 56.287 -0.080 0.000 0.933 15 K CB -0.175 32.289 32.500 -0.059 0.000 0.717 15 K HN 0.200 nan 8.250 nan 0.000 0.442 16 K N 1.551 121.954 120.400 0.006 0.000 2.057 16 K HA -0.139 4.181 4.320 0.001 0.000 0.207 16 K C 1.440 178.112 176.600 0.119 0.000 1.049 16 K CA 1.706 58.027 56.287 0.057 0.000 0.931 16 K CB -0.129 32.402 32.500 0.053 0.000 0.714 16 K HN 0.033 nan 8.250 nan 0.000 0.440 17 D N 0.141 120.604 120.400 0.105 0.000 2.144 17 D HA -0.120 4.520 4.640 0.001 0.000 0.200 17 D C 1.878 178.365 176.300 0.311 0.000 0.978 17 D CA 0.919 55.065 54.000 0.244 0.000 0.833 17 D CB -0.038 40.788 40.800 0.042 0.000 0.961 17 D HN 0.203 nan 8.370 nan 0.000 0.470 18 L N 0.366 121.634 121.223 0.075 0.000 2.027 18 L HA -0.116 4.224 4.340 0.001 0.000 0.206 18 L C 2.621 179.641 176.870 0.250 0.000 1.074 18 L CA 1.119 55.955 54.840 -0.007 0.000 0.745 18 L CB -0.218 41.595 42.059 -0.409 0.000 0.898 18 L HN -0.061 nan 8.230 nan 0.000 0.433 19 R N -0.132 120.470 120.500 0.170 0.000 2.073 19 R HA -0.146 4.194 4.340 0.001 0.000 0.234 19 R C 1.963 178.410 176.300 0.246 0.000 1.134 19 R CA 1.513 57.745 56.100 0.221 0.000 0.952 19 R CB -0.443 29.941 30.300 0.140 0.000 0.850 19 R HN 0.348 nan 8.270 nan 0.000 0.433 20 D N 0.391 120.926 120.400 0.225 0.000 2.104 20 D HA -0.142 4.498 4.640 0.001 0.000 0.194 20 D C 2.105 178.467 176.300 0.105 0.000 0.994 20 D CA 2.007 56.130 54.000 0.206 0.000 0.830 20 D CB -0.267 40.710 40.800 0.294 0.000 0.959 20 D HN 0.236 nan 8.370 nan 0.000 0.452 21 S N -0.310 115.411 115.700 0.034 0.000 2.387 21 S HA -0.142 4.329 4.470 0.001 0.000 0.226 21 S C 2.058 176.506 174.600 -0.253 0.000 1.026 21 S CA 0.374 58.263 58.200 -0.519 0.000 0.972 21 S CB -1.003 61.898 63.200 -0.498 0.000 0.814 21 S HN 0.510 nan 8.310 nan 0.000 0.477 22 W N 3.067 124.348 121.300 -0.032 0.000 2.350 22 W HA -0.107 4.553 4.660 0.000 0.000 0.289 22 W C 2.083 178.557 176.519 -0.075 0.000 1.215 22 W CA 1.662 58.998 57.345 -0.014 0.000 1.236 22 W CB -0.196 29.370 29.460 0.176 0.000 1.130 22 W HN 0.417 nan 8.180 nan 0.000 0.541 23 K N 0.393 120.752 120.400 -0.069 0.000 2.152 23 K HA -0.200 4.120 4.320 0.001 0.000 0.206 23 K C 1.639 178.083 176.600 -0.260 0.000 1.048 23 K CA 1.861 58.060 56.287 -0.145 0.000 0.933 23 K CB -0.203 32.292 32.500 -0.008 0.000 0.721 23 K HN 0.081 nan 8.250 nan 0.000 0.447 24 V N 1.001 120.752 119.914 -0.270 0.000 2.341 24 V HA -0.159 3.961 4.120 0.001 0.000 0.240 24 V C 2.204 178.071 176.094 -0.379 0.000 1.035 24 V CA 0.903 63.056 62.300 -0.246 0.000 1.033 24 V CB -0.245 31.514 31.823 -0.108 0.000 0.678 24 V HN 0.236 nan 8.190 nan 0.000 0.464 25 I N 1.730 121.993 120.570 -0.510 0.000 2.394 25 I HA -0.065 4.106 4.170 0.001 0.000 0.251 25 I C 2.460 178.103 176.117 -0.790 0.000 1.136 25 I CA 1.660 62.631 61.300 -0.548 0.000 1.425 25 I CB -1.938 35.751 38.000 -0.519 0.000 1.079 25 I HN 0.365 nan 8.210 nan 0.000 0.425 26 G N 0.301 108.310 108.800 -1.319 0.000 2.744 26 G HA2 -0.121 3.840 3.960 0.001 0.000 0.211 26 G HA3 -0.121 3.840 3.960 0.001 0.000 0.211 26 G C 1.641 176.058 174.900 -0.805 0.000 1.143 26 G CA 0.856 44.943 45.100 -1.689 0.000 0.788 26 G HN 0.529 nan 8.290 nan 0.000 0.534 27 S N -0.684 114.682 115.700 -0.557 0.000 2.481 27 S HA -0.011 4.459 4.470 0.001 0.000 0.231 27 S C 0.758 175.210 174.600 -0.248 0.000 0.996 27 S CA 0.827 58.833 58.200 -0.322 0.000 0.942 27 S CB 0.256 63.314 63.200 -0.236 0.000 0.768 27 S HN 0.169 nan 8.310 nan 0.000 0.520 28 D N 0.687 120.921 120.400 -0.278 0.000 2.443 28 D HA 0.356 4.996 4.640 0.001 0.000 0.281 28 D C 0.601 176.772 176.300 -0.214 0.000 1.210 28 D CA -0.418 53.464 54.000 -0.197 0.000 0.875 28 D CB 0.611 41.316 40.800 -0.158 0.000 1.125 28 D HN 0.113 nan 8.370 nan 0.000 0.503 29 K N 0.909 121.180 120.400 -0.215 0.000 2.057 29 K HA -0.157 4.164 4.320 0.001 0.000 0.207 29 K C 1.745 178.274 176.600 -0.118 0.000 1.049 29 K CA 0.884 57.050 56.287 -0.202 0.000 0.931 29 K CB 0.357 32.716 32.500 -0.235 0.000 0.714 29 K HN 0.185 nan 8.250 nan 0.000 0.440 30 K N 0.648 121.004 120.400 -0.074 0.000 2.001 30 K HA -0.118 4.202 4.320 0.001 0.000 0.208 30 K C 2.235 178.800 176.600 -0.058 0.000 1.048 30 K CA 1.570 57.832 56.287 -0.042 0.000 0.932 30 K CB -0.297 32.193 32.500 -0.018 0.000 0.715 30 K HN 0.197 nan 8.250 nan 0.000 0.437 31 G N 0.997 109.752 108.800 -0.074 0.000 2.433 31 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 31 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 31 G C 1.317 176.160 174.900 -0.095 0.000 1.186 31 G CA 0.847 45.901 45.100 -0.076 0.000 0.779 31 G HN 0.305 nan 8.290 nan 0.000 0.543 32 N N 1.107 119.729 118.700 -0.130 0.000 2.331 32 N HA -0.044 4.697 4.740 0.001 0.000 0.180 32 N C 2.298 177.723 175.510 -0.142 0.000 1.019 32 N CA 1.063 54.022 53.050 -0.151 0.000 0.881 32 N CB -0.481 37.882 38.487 -0.208 0.000 0.972 32 N HN 0.326 nan 8.380 nan 0.000 0.435 33 G N 0.788 109.512 108.800 -0.126 0.000 2.404 33 G HA2 -0.145 3.815 3.960 0.001 0.000 0.215 33 G HA3 -0.145 3.815 3.960 0.001 0.000 0.215 33 G C 1.666 176.506 174.900 -0.099 0.000 1.174 33 G CA 0.524 45.556 45.100 -0.113 0.000 0.780 33 G HN 0.170 nan 8.290 nan 0.000 0.537 34 V N 1.538 121.409 119.914 -0.071 0.000 2.427 34 V HA -0.083 4.037 4.120 0.001 0.000 0.248 34 V C 3.294 179.339 176.094 -0.082 0.000 1.051 34 V CA 1.834 64.103 62.300 -0.052 0.000 1.048 34 V CB -0.689 31.120 31.823 -0.023 0.000 0.666 34 V HN 0.467 nan 8.190 nan 0.000 0.456 35 A N -0.345 122.420 122.820 -0.092 0.000 1.902 35 A HA -0.174 4.146 4.320 0.001 0.000 0.217 35 A C 2.287 179.790 177.584 -0.136 0.000 1.181 35 A CA 1.796 53.773 52.037 -0.100 0.000 0.623 35 A CB -0.550 18.391 19.000 -0.097 0.000 0.818 35 A HN 0.442 nan 8.150 nan 0.000 0.443 36 L N -1.003 120.126 121.223 -0.157 0.000 1.989 36 L HA -0.219 4.121 4.340 0.001 0.000 0.211 36 L C 2.673 179.379 176.870 -0.273 0.000 1.071 36 L CA 1.912 56.637 54.840 -0.192 0.000 0.749 36 L CB -0.397 41.551 42.059 -0.185 0.000 0.890 36 L HN 0.366 nan 8.230 nan 0.000 0.431 37 M N -0.612 118.801 119.600 -0.311 0.000 2.132 37 M HA -0.147 4.333 4.480 0.001 0.000 0.263 37 M C 2.386 178.248 176.300 -0.731 0.000 1.065 37 M CA 2.204 57.144 55.300 -0.599 0.000 1.122 37 M CB -1.736 30.611 32.600 -0.422 0.000 1.365 37 M HN 0.419 nan 8.290 nan 0.000 0.411 38 T N -2.514 111.865 114.554 -0.292 0.000 2.833 38 T HA -0.102 4.248 4.350 0.001 0.000 0.269 38 T C 1.771 176.400 174.700 -0.117 0.000 1.054 38 T CA 1.936 63.979 62.100 -0.095 0.000 1.135 38 T CB -0.894 67.966 68.868 -0.014 0.000 0.869 38 T HN 0.288 nan 8.240 nan 0.000 0.466 39 T N 2.164 116.617 114.554 -0.168 0.000 2.777 39 T HA 0.084 4.435 4.350 0.001 0.000 0.266 39 T C 1.788 176.401 174.700 -0.146 0.000 1.040 39 T CA 1.076 63.103 62.100 -0.122 0.000 1.141 39 T CB -0.503 68.296 68.868 -0.116 0.000 0.868 39 T HN 0.256 nan 8.240 nan 0.000 0.444 40 L N 0.787 121.840 121.223 -0.284 0.000 2.012 40 L HA -0.041 4.300 4.340 0.001 0.000 0.210 40 L C 1.889 178.682 176.870 -0.128 0.000 1.073 40 L CA 1.883 56.559 54.840 -0.273 0.000 0.748 40 L CB -0.851 40.929 42.059 -0.466 0.000 0.891 40 L HN 0.132 nan 8.230 nan 0.000 0.431 41 F N 0.028 119.933 119.950 -0.074 0.000 2.186 41 F HA -0.034 4.493 4.527 0.000 0.000 0.299 41 F C 2.546 178.331 175.800 -0.025 0.000 1.090 41 F CA 0.799 58.766 58.000 -0.054 0.000 1.307 41 F CB -1.715 37.231 39.000 -0.090 0.000 1.019 41 F HN 0.212 nan 8.300 nan 0.000 0.489 42 A N -0.078 122.824 122.820 0.136 0.000 1.897 42 A HA -0.125 4.195 4.320 0.001 0.000 0.215 42 A C 1.844 179.459 177.584 0.053 0.000 1.181 42 A CA 1.865 53.948 52.037 0.076 0.000 0.620 42 A CB -0.723 18.301 19.000 0.040 0.000 0.821 42 A HN 0.234 nan 8.150 nan 0.000 0.443 43 D N -0.466 119.954 120.400 0.033 0.000 2.289 43 D HA 0.027 4.668 4.640 0.001 0.000 0.207 43 D C -0.224 176.103 176.300 0.045 0.000 0.966 43 D CA 0.782 54.797 54.000 0.026 0.000 0.868 43 D CB -0.141 40.661 40.800 0.004 0.000 0.943 43 D HN 0.450 nan 8.370 nan 0.000 0.514 44 N N 0.215 118.958 118.700 0.071 0.000 2.765 44 N HA 0.136 4.877 4.740 0.001 0.000 0.277 44 N C 0.425 176.019 175.510 0.140 0.000 1.750 44 N CA -0.113 52.995 53.050 0.096 0.000 0.827 44 N CB 1.072 39.619 38.487 0.100 0.000 1.200 44 N HN -0.104 nan 8.380 nan 0.000 0.494 45 Q N 0.584 120.450 119.800 0.110 0.000 2.248 45 Q HA -0.220 4.121 4.340 0.001 0.000 0.208 45 Q C 1.509 177.569 176.000 0.099 0.000 0.984 45 Q CA 1.145 57.009 55.803 0.103 0.000 0.875 45 Q CB 0.120 28.892 28.738 0.058 0.000 0.910 45 Q HN 0.624 nan 8.270 nan 0.000 0.433 46 E N 0.328 120.586 120.200 0.096 0.000 2.472 46 E HA -0.135 4.215 4.350 0.001 0.000 0.200 46 E C 1.324 177.994 176.600 0.116 0.000 1.046 46 E CA 1.548 57.994 56.400 0.076 0.000 0.871 46 E CB -0.112 29.629 29.700 0.069 0.000 0.806 46 E HN 0.381 nan 8.360 nan 0.000 0.533 47 T N -1.869 112.826 114.554 0.236 0.000 3.037 47 T HA 0.200 4.550 4.350 0.001 0.000 0.251 47 T C 2.089 177.083 174.700 0.489 0.000 1.079 47 T CA -0.044 62.318 62.100 0.437 0.000 1.067 47 T CB -0.411 68.777 68.868 0.533 0.000 0.948 47 T HN 0.100 nan 8.240 nan 0.000 0.496 48 I N 2.102 122.842 120.570 0.284 0.000 2.248 48 I HA -0.113 4.058 4.170 0.001 0.000 0.248 48 I C 2.932 179.114 176.117 0.108 0.000 1.107 48 I CA 1.456 62.824 61.300 0.113 0.000 1.373 48 I CB -0.841 37.100 38.000 -0.099 0.000 1.055 48 I HN 0.454 nan 8.210 nan 0.000 0.418 49 G N 0.164 108.961 108.800 -0.005 0.000 2.475 49 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 49 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 49 G C 1.385 176.228 174.900 -0.095 0.000 1.125 49 G CA 0.691 45.726 45.100 -0.108 0.000 0.755 49 G HN 0.322 nan 8.290 nan 0.000 0.565 50 Y N -0.359 119.944 120.300 0.004 0.000 2.352 50 Y HA 0.106 4.656 4.550 0.001 0.000 0.292 50 Y C 1.420 177.115 175.900 -0.342 0.000 1.136 50 Y CA 0.250 58.234 58.100 -0.192 0.000 1.227 50 Y CB -0.270 37.994 38.460 -0.327 0.000 0.991 50 Y HN 0.200 nan 8.280 nan 0.000 0.545 51 F N -0.044 119.973 119.950 0.112 0.000 2.798 51 F HA 0.220 4.747 4.527 0.000 0.000 0.291 51 F C 1.734 177.496 175.800 -0.064 0.000 1.174 51 F CA -0.439 57.563 58.000 0.004 0.000 1.392 51 F CB -0.272 38.709 39.000 -0.032 0.000 0.966 51 F HN -0.120 nan 8.300 nan 0.000 0.509 52 K N 1.120 121.553 120.400 0.056 0.000 2.113 52 K HA -0.240 4.081 4.320 0.001 0.000 0.208 52 K C 2.387 178.997 176.600 0.015 0.000 1.047 52 K CA 1.454 57.749 56.287 0.013 0.000 0.928 52 K CB -0.031 32.464 32.500 -0.007 0.000 0.716 52 K HN 0.277 nan 8.250 nan 0.000 0.446 53 R N 0.619 121.134 120.500 0.025 0.000 2.152 53 R HA -0.076 4.264 4.340 0.001 0.000 0.232 53 R C 1.878 178.197 176.300 0.032 0.000 1.117 53 R CA 1.102 57.217 56.100 0.025 0.000 0.981 53 R CB -0.116 30.199 30.300 0.026 0.000 0.870 53 R HN 0.270 nan 8.270 nan 0.000 0.451 54 L N 0.028 121.278 121.223 0.045 0.000 2.552 54 L HA 0.133 4.473 4.340 0.001 0.000 0.227 54 L C 1.391 178.264 176.870 0.005 0.000 1.146 54 L CA 0.408 55.269 54.840 0.035 0.000 0.858 54 L CB -0.545 41.540 42.059 0.043 0.000 0.969 54 L HN 0.519 nan 8.230 nan 0.000 0.451 55 G N 0.839 109.634 108.800 -0.008 0.000 2.512 55 G HA2 -0.345 3.615 3.960 0.001 0.000 0.254 55 G HA3 -0.345 3.615 3.960 0.001 0.000 0.254 55 G C -0.251 174.618 174.900 -0.053 0.000 1.199 55 G CA 0.081 45.168 45.100 -0.023 0.000 0.941 55 G HN 0.304 nan 8.290 nan 0.000 0.569 56 D N 1.413 121.786 120.400 -0.046 0.000 2.416 56 D HA 0.351 4.992 4.640 0.001 0.000 0.240 56 D C 1.970 178.225 176.300 -0.075 0.000 1.250 56 D CA 0.543 54.505 54.000 -0.063 0.000 0.967 56 D CB 0.606 41.383 40.800 -0.039 0.000 1.059 56 D HN 1.121 nan 8.370 nan 0.000 0.512 57 V N 1.947 121.770 119.914 -0.150 0.000 3.078 57 V HA -0.136 3.984 4.120 0.001 0.000 0.265 57 V C 1.910 177.969 176.094 -0.058 0.000 1.122 57 V CA 1.509 63.712 62.300 -0.162 0.000 1.141 57 V CB -0.933 30.556 31.823 -0.556 0.000 0.735 57 V HN 0.494 nan 8.190 nan 0.000 0.498 58 S N 0.262 115.925 115.700 -0.062 0.000 2.474 58 S HA -0.179 4.291 4.470 0.001 0.000 0.235 58 S C 1.815 176.418 174.600 0.004 0.000 0.997 58 S CA 1.255 59.447 58.200 -0.014 0.000 0.949 58 S CB -0.603 62.583 63.200 -0.023 0.000 0.766 58 S HN 0.750 nan 8.310 nan 0.000 0.517 59 Q N 1.092 120.891 119.800 -0.001 0.000 2.436 59 Q HA 0.233 4.574 4.340 0.001 0.000 0.209 59 Q C 1.740 177.751 176.000 0.018 0.000 0.965 59 Q CA 0.243 56.049 55.803 0.006 0.000 0.910 59 Q CB -0.554 28.185 28.738 0.002 0.000 0.980 59 Q HN 0.731 nan 8.270 nan 0.000 0.491 60 G N 1.719 110.538 108.800 0.033 0.000 2.651 60 G HA2 -0.469 3.492 3.960 0.001 0.000 0.315 60 G HA3 -0.469 3.492 3.960 0.001 0.000 0.315 60 G C 0.675 175.596 174.900 0.034 0.000 1.258 60 G CA 0.679 45.804 45.100 0.042 0.000 1.002 60 G HN 0.349 nan 8.290 nan 0.000 0.551 61 M N 1.509 121.122 119.600 0.022 0.000 2.267 61 M HA 0.168 4.649 4.480 0.001 0.000 0.263 61 M C 2.653 178.964 176.300 0.018 0.000 1.063 61 M CA 2.702 58.012 55.300 0.017 0.000 1.090 61 M CB -0.652 31.951 32.600 0.006 0.000 1.392 61 M HN 1.183 nan 8.290 nan 0.000 0.422 62 A N -0.434 122.395 122.820 0.016 0.000 2.119 62 A HA -0.025 4.295 4.320 0.001 0.000 0.217 62 A C 1.196 178.790 177.584 0.018 0.000 1.153 62 A CA 0.592 52.637 52.037 0.014 0.000 0.692 62 A CB -0.781 18.225 19.000 0.009 0.000 0.799 62 A HN 0.564 nan 8.150 nan 0.000 0.458 63 N N 0.889 119.603 118.700 0.024 0.000 2.406 63 N HA 0.038 4.778 4.740 0.001 0.000 0.251 63 N C -0.444 175.089 175.510 0.039 0.000 1.069 63 N CA -0.136 52.930 53.050 0.027 0.000 0.947 63 N CB 0.630 39.134 38.487 0.028 0.000 1.111 63 N HN 0.145 nan 8.380 nan 0.000 0.497 64 D N 3.410 123.831 120.400 0.035 0.000 2.149 64 D HA -0.148 4.493 4.640 0.001 0.000 0.198 64 D C 1.196 177.531 176.300 0.059 0.000 0.990 64 D CA 1.374 55.399 54.000 0.041 0.000 0.839 64 D CB 0.422 41.241 40.800 0.033 0.000 0.948 64 D HN 0.611 nan 8.370 nan 0.000 0.460 65 K N 0.020 120.456 120.400 0.060 0.000 2.097 65 K HA -0.097 4.223 4.320 0.001 0.000 0.205 65 K C 2.060 178.733 176.600 0.123 0.000 1.050 65 K CA 0.312 56.648 56.287 0.082 0.000 0.938 65 K CB -0.111 32.428 32.500 0.065 0.000 0.718 65 K HN 0.047 nan 8.250 nan 0.000 0.442 66 L N 1.461 122.749 121.223 0.108 0.000 2.093 66 L HA -0.100 4.240 4.340 0.001 0.000 0.208 66 L C 2.331 179.297 176.870 0.159 0.000 1.085 66 L CA 1.536 56.465 54.840 0.149 0.000 0.755 66 L CB -0.341 41.788 42.059 0.116 0.000 0.904 66 L HN -0.000 nan 8.230 nan 0.000 0.435 67 R N -0.793 119.769 120.500 0.103 0.000 2.075 67 R HA -0.101 4.239 4.340 0.001 0.000 0.232 67 R C 2.178 178.532 176.300 0.089 0.000 1.126 67 R CA 1.347 57.494 56.100 0.078 0.000 0.963 67 R CB -0.732 29.599 30.300 0.052 0.000 0.858 67 R HN 0.526 nan 8.270 nan 0.000 0.435 68 G N -0.678 108.184 108.800 0.102 0.000 2.418 68 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 68 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 68 G C 1.236 176.211 174.900 0.125 0.000 1.158 68 G CA 1.288 46.449 45.100 0.101 0.000 0.771 68 G HN 0.520 nan 8.290 nan 0.000 0.545 69 H N 0.959 120.079 119.070 0.084 0.000 2.326 69 H HA 0.002 4.558 4.556 0.001 0.000 0.301 69 H C 2.714 178.094 175.328 0.087 0.000 1.081 69 H CA 2.039 58.150 56.048 0.104 0.000 1.334 69 H CB -0.155 29.691 29.762 0.139 0.000 1.385 69 H HN 0.264 nan 8.280 nan 0.000 0.504 70 S N 0.062 115.761 115.700 -0.002 0.000 2.368 70 S HA -0.120 4.350 4.470 0.001 0.000 0.225 70 S C 2.287 176.839 174.600 -0.079 0.000 1.030 70 S CA 1.414 59.566 58.200 -0.080 0.000 0.999 70 S CB -0.246 62.962 63.200 0.014 0.000 0.844 70 S HN 0.413 nan 8.310 nan 0.000 0.459 71 I N 1.344 121.915 120.570 0.001 0.000 2.226 71 I HA -0.175 3.995 4.170 0.001 0.000 0.245 71 I C 2.474 178.678 176.117 0.144 0.000 1.100 71 I CA 1.164 62.505 61.300 0.067 0.000 1.374 71 I CB -0.817 37.256 38.000 0.123 0.000 1.057 71 I HN 0.267 nan 8.210 nan 0.000 0.413 72 T N 1.389 115.996 114.554 0.089 0.000 2.788 72 T HA -0.184 4.167 4.350 0.001 0.000 0.268 72 T C 1.961 176.667 174.700 0.009 0.000 1.044 72 T CA 1.193 63.357 62.100 0.108 0.000 1.139 72 T CB -0.348 68.548 68.868 0.046 0.000 0.867 72 T HN 0.327 nan 8.240 nan 0.000 0.454 73 L N 0.421 121.549 121.223 -0.158 0.000 2.083 73 L HA -0.098 4.243 4.340 0.001 0.000 0.209 73 L C 2.243 179.011 176.870 -0.170 0.000 1.083 73 L CA 1.335 56.044 54.840 -0.219 0.000 0.752 73 L CB -0.330 41.553 42.059 -0.293 0.000 0.899 73 L HN 0.185 nan 8.230 nan 0.000 0.433 74 M N -1.356 118.181 119.600 -0.106 0.000 2.296 74 M HA -0.195 4.285 4.480 0.001 0.000 0.265 74 M C 2.057 178.274 176.300 -0.138 0.000 1.064 74 M CA 1.565 56.820 55.300 -0.075 0.000 1.109 74 M CB -1.110 31.423 32.600 -0.112 0.000 1.396 74 M HN 0.305 nan 8.290 nan 0.000 0.430 75 Y N 0.082 120.359 120.300 -0.039 0.000 2.516 75 Y HA 0.050 4.601 4.550 0.001 0.000 0.291 75 Y C 2.455 178.242 175.900 -0.189 0.000 1.131 75 Y CA 0.971 59.047 58.100 -0.041 0.000 1.281 75 Y CB -0.627 37.829 38.460 -0.007 0.000 1.013 75 Y HN 0.245 nan 8.280 nan 0.000 0.554 76 A N -0.210 122.448 122.820 -0.271 0.000 1.929 76 A HA -0.079 4.241 4.320 0.001 0.000 0.216 76 A C 2.126 179.123 177.584 -0.977 0.000 1.176 76 A CA 1.111 52.687 52.037 -0.769 0.000 0.628 76 A CB -0.811 17.462 19.000 -1.212 0.000 0.816 76 A HN 0.434 nan 8.150 nan 0.000 0.444 77 L N -0.958 119.876 121.223 -0.649 0.000 2.093 77 L HA -0.202 4.138 4.340 0.001 0.000 0.208 77 L C 2.828 179.273 176.870 -0.708 0.000 1.085 77 L CA 1.639 56.125 54.840 -0.589 0.000 0.755 77 L CB -0.495 41.296 42.059 -0.447 0.000 0.904 77 L HN 0.485 nan 8.230 nan 0.000 0.435 78 Q N 0.777 120.242 119.800 -0.560 0.000 2.096 78 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 78 Q C 1.983 177.863 176.000 -0.200 0.000 0.982 78 Q CA 1.908 57.505 55.803 -0.343 0.000 0.850 78 Q CB -0.283 28.487 28.738 0.053 0.000 0.901 78 Q HN 0.332 nan 8.270 nan 0.000 0.422 79 N N -0.586 118.016 118.700 -0.163 0.000 2.043 79 N HA -0.157 4.583 4.740 0.001 0.000 0.193 79 N C 1.381 176.911 175.510 0.033 0.000 1.037 79 N CA 1.583 54.608 53.050 -0.041 0.000 0.851 79 N CB -0.389 38.088 38.487 -0.016 0.000 1.027 79 N HN 0.256 nan 8.380 nan 0.000 0.422 80 F N 1.451 121.351 119.950 -0.082 0.000 2.091 80 F HA -0.123 4.405 4.527 0.000 0.000 0.299 80 F C 2.402 178.102 175.800 -0.166 0.000 1.103 80 F CA 0.425 58.361 58.000 -0.108 0.000 1.228 80 F CB -0.946 37.972 39.000 -0.136 0.000 0.984 80 F HN 0.054 nan 8.300 nan 0.000 0.477 81 I N 0.200 120.727 120.570 -0.072 0.000 2.208 81 I HA -0.262 3.908 4.170 0.001 0.000 0.245 81 I C 1.890 177.973 176.117 -0.058 0.000 1.097 81 I CA 1.537 62.742 61.300 -0.157 0.000 1.363 81 I CB -1.240 36.530 38.000 -0.383 0.000 1.051 81 I HN 0.109 nan 8.210 nan 0.000 0.413 82 D N 0.409 120.794 120.400 -0.025 0.000 2.310 82 D HA -0.132 4.509 4.640 0.001 0.000 0.212 82 D C 1.905 178.223 176.300 0.030 0.000 0.965 82 D CA 0.737 54.750 54.000 0.022 0.000 0.879 82 D CB -0.021 40.806 40.800 0.044 0.000 0.921 82 D HN 0.377 nan 8.370 nan 0.000 0.510 83 Q N -0.162 119.662 119.800 0.039 0.000 2.319 83 Q HA 0.169 4.509 4.340 0.001 0.000 0.202 83 Q C 2.230 178.234 176.000 0.006 0.000 0.896 83 Q CA -0.128 55.698 55.803 0.039 0.000 0.942 83 Q CB 0.277 29.060 28.738 0.075 0.000 1.083 83 Q HN 0.374 nan 8.270 nan 0.000 0.510 84 L N 0.643 121.857 121.223 -0.015 0.000 2.127 84 L HA -0.212 4.128 4.340 0.001 0.000 0.211 84 L C 1.491 178.345 176.870 -0.026 0.000 1.089 84 L CA 1.114 55.930 54.840 -0.041 0.000 0.757 84 L CB -0.292 41.731 42.059 -0.060 0.000 0.899 84 L HN 0.135 nan 8.230 nan 0.000 0.434 85 D N -0.305 120.090 120.400 -0.008 0.000 2.178 85 D HA -0.115 4.526 4.640 0.001 0.000 0.202 85 D C 0.977 177.277 176.300 0.001 0.000 0.974 85 D CA 1.003 55.002 54.000 -0.001 0.000 0.841 85 D CB -0.098 40.707 40.800 0.008 0.000 0.953 85 D HN 0.183 nan 8.370 nan 0.000 0.478 86 N N 0.423 119.126 118.700 0.004 0.000 2.564 86 N HA 0.089 4.829 4.740 0.001 0.000 0.248 86 N C -1.974 173.540 175.510 0.007 0.000 0.986 86 N CA -1.774 51.282 53.050 0.009 0.000 0.921 86 N CB 2.244 40.741 38.487 0.017 0.000 1.136 86 N HN -0.180 nan 8.380 nan 0.000 0.509 87 P HA -0.112 nan 4.420 nan 0.000 0.218 87 P C 0.409 177.725 177.300 0.028 0.000 1.148 87 P CA 1.081 64.185 63.100 0.006 0.000 0.822 87 P CB 0.659 32.374 31.700 0.025 0.000 0.784 88 D N -0.002 120.432 120.400 0.057 0.000 2.144 88 D HA -0.115 4.525 4.640 0.001 0.000 0.200 88 D C 1.513 177.839 176.300 0.045 0.000 0.978 88 D CA 1.021 55.072 54.000 0.084 0.000 0.833 88 D CB -0.334 40.512 40.800 0.076 0.000 0.961 88 D HN 0.189 nan 8.370 nan 0.000 0.470 89 D N 0.264 120.682 120.400 0.030 0.000 2.194 89 D HA -0.066 4.574 4.640 0.001 0.000 0.204 89 D C 2.187 178.502 176.300 0.026 0.000 0.964 89 D CA 0.062 54.079 54.000 0.029 0.000 0.846 89 D CB -0.100 40.720 40.800 0.032 0.000 0.962 89 D HN 0.125 nan 8.370 nan 0.000 0.490 90 L N 0.838 122.064 121.223 0.005 0.000 2.046 90 L HA -0.128 4.212 4.340 0.001 0.000 0.208 90 L C 2.156 178.988 176.870 -0.063 0.000 1.077 90 L CA 1.344 56.175 54.840 -0.015 0.000 0.747 90 L CB -0.487 41.531 42.059 -0.070 0.000 0.896 90 L HN -0.160 nan 8.230 nan 0.000 0.432 91 V N -0.167 119.681 119.914 -0.110 0.000 2.343 91 V HA -0.352 3.768 4.120 0.001 0.000 0.247 91 V C 2.888 178.915 176.094 -0.112 0.000 1.051 91 V CA 1.758 63.939 62.300 -0.198 0.000 1.036 91 V CB -1.005 30.605 31.823 -0.355 0.000 0.654 91 V HN 0.867 nan 8.190 nan 0.000 0.451 92 C N 0.532 119.807 119.300 -0.041 0.000 2.432 92 C HA -0.022 4.439 4.460 0.001 0.000 0.280 92 C C 2.586 177.573 174.990 -0.005 0.000 1.353 92 C CA 0.697 59.704 59.018 -0.018 0.000 1.766 92 C CB -1.519 26.222 27.740 0.003 0.000 1.924 92 C HN 0.495 nan 8.230 nan 0.000 0.509 93 V N -0.121 119.823 119.914 0.049 0.000 2.535 93 V HA 0.031 4.151 4.120 0.001 0.000 0.246 93 V C 2.423 178.675 176.094 0.263 0.000 1.045 93 V CA 1.730 64.103 62.300 0.122 0.000 1.058 93 V CB -1.295 30.684 31.823 0.260 0.000 0.689 93 V HN 0.387 nan 8.190 nan 0.000 0.461 94 V N 1.109 121.141 119.914 0.196 0.000 2.343 94 V HA -0.212 3.908 4.120 0.001 0.000 0.247 94 V C 2.788 178.929 176.094 0.079 0.000 1.051 94 V CA 2.504 64.884 62.300 0.134 0.000 1.036 94 V CB -0.743 30.959 31.823 -0.201 0.000 0.654 94 V HN 0.623 nan 8.190 nan 0.000 0.451 95 E N -0.281 119.911 120.200 -0.013 0.000 2.204 95 E HA -0.209 4.142 4.350 0.001 0.000 0.194 95 E C 2.256 178.844 176.600 -0.019 0.000 0.989 95 E CA 0.684 57.064 56.400 -0.034 0.000 0.824 95 E CB -0.123 29.543 29.700 -0.057 0.000 0.756 95 E HN 0.368 nan 8.360 nan 0.000 0.477 96 K N 0.887 121.252 120.400 -0.058 0.000 2.025 96 K HA -0.126 4.194 4.320 0.001 0.000 0.207 96 K C 1.733 178.244 176.600 -0.148 0.000 1.049 96 K CA 1.208 57.394 56.287 -0.169 0.000 0.933 96 K CB -0.167 32.131 32.500 -0.338 0.000 0.714 96 K HN 0.073 nan 8.250 nan 0.000 0.438 97 F N 1.058 121.089 119.950 0.136 0.000 2.325 97 F HA 0.037 4.564 4.527 0.001 0.000 0.299 97 F C 2.418 178.360 175.800 0.238 0.000 1.090 97 F CA 0.790 58.918 58.000 0.213 0.000 1.392 97 F CB -0.692 38.491 39.000 0.306 0.000 1.053 97 F HN 0.095 nan 8.300 nan 0.000 0.521 98 A N -0.065 122.897 122.820 0.237 0.000 1.902 98 A HA -0.124 4.197 4.320 0.001 0.000 0.217 98 A C 2.378 180.030 177.584 0.113 0.000 1.181 98 A CA 1.853 53.943 52.037 0.089 0.000 0.623 98 A CB -1.190 17.788 19.000 -0.036 0.000 0.818 98 A HN 0.156 nan 8.150 nan 0.000 0.443 99 V N 0.790 120.748 119.914 0.074 0.000 2.407 99 V HA -0.318 3.803 4.120 0.001 0.000 0.248 99 V C 2.114 178.240 176.094 0.052 0.000 1.055 99 V CA 2.294 64.618 62.300 0.040 0.000 1.049 99 V CB -1.234 30.591 31.823 0.004 0.000 0.662 99 V HN 0.656 nan 8.190 nan 0.000 0.455 100 N N -0.755 117.998 118.700 0.087 0.000 2.205 100 N HA -0.184 4.556 4.740 0.001 0.000 0.186 100 N C 1.700 177.143 175.510 -0.111 0.000 1.015 100 N CA 1.398 54.455 53.050 0.012 0.000 0.862 100 N CB -0.149 38.383 38.487 0.075 0.000 0.986 100 N HN 0.635 nan 8.380 nan 0.000 0.429 101 H N -0.419 118.700 119.070 0.080 0.000 2.520 101 H HA 0.219 4.776 4.556 0.000 0.000 0.279 101 H C 1.743 177.069 175.328 -0.004 0.000 0.990 101 H CA 0.344 56.422 56.048 0.050 0.000 1.288 101 H CB 0.259 30.083 29.762 0.105 0.000 1.446 101 H HN 0.131 nan 8.280 nan 0.000 0.538 102 I N 0.648 121.273 120.570 0.091 0.000 2.286 102 I HA -0.231 3.939 4.170 0.001 0.000 0.248 102 I C 2.233 178.361 176.117 0.019 0.000 1.115 102 I CA 1.699 63.023 61.300 0.039 0.000 1.392 102 I CB -0.291 37.722 38.000 0.022 0.000 1.065 102 I HN 0.411 nan 8.210 nan 0.000 0.418 103 T N -1.731 112.828 114.554 0.008 0.000 2.962 103 T HA -0.109 4.242 4.350 0.001 0.000 0.270 103 T C 1.793 176.488 174.700 -0.008 0.000 1.088 103 T CA 0.751 62.850 62.100 -0.002 0.000 1.127 103 T CB -0.185 68.677 68.868 -0.009 0.000 0.883 103 T HN 0.080 nan 8.240 nan 0.000 0.493 104 R N 0.799 121.282 120.500 -0.028 0.000 2.334 104 R HA 0.312 4.652 4.340 0.001 0.000 0.220 104 R C 0.401 176.686 176.300 -0.024 0.000 0.917 104 R CA -0.216 55.857 56.100 -0.046 0.000 1.073 104 R CB -0.249 29.971 30.300 -0.134 0.000 1.056 104 R HN 0.215 nan 8.270 nan 0.000 0.506 105 K N 0.226 120.628 120.400 0.002 0.000 3.167 105 K HA -0.155 4.165 4.320 0.001 0.000 0.272 105 K C -0.676 175.910 176.600 -0.023 0.000 1.137 105 K CA 0.552 56.859 56.287 0.033 0.000 0.800 105 K CB -1.465 31.102 32.500 0.112 0.000 1.253 105 K HN 0.118 nan 8.250 nan 0.000 0.497 106 I N 1.564 122.094 120.570 -0.067 0.000 2.315 106 I HA 0.097 4.267 4.170 0.001 0.000 0.291 106 I C 1.456 177.586 176.117 0.021 0.000 1.006 106 I CA -0.321 60.926 61.300 -0.088 0.000 1.265 106 I CB 1.178 39.175 38.000 -0.005 0.000 1.387 106 I HN 0.173 nan 8.210 nan 0.000 0.475 107 S N 4.896 120.618 115.700 0.037 0.000 2.669 107 S HA 0.531 5.001 4.470 0.001 0.000 0.270 107 S C 1.259 175.900 174.600 0.069 0.000 1.225 107 S CA -0.064 58.165 58.200 0.049 0.000 0.991 107 S CB 1.620 64.855 63.200 0.059 0.000 0.987 107 S HN 0.677 nan 8.310 nan 0.000 0.552 108 A N 1.184 124.028 122.820 0.039 0.000 1.933 108 A HA 0.152 4.472 4.320 0.001 0.000 0.218 108 A C 2.361 180.007 177.584 0.102 0.000 1.175 108 A CA 1.793 53.855 52.037 0.042 0.000 0.628 108 A CB -1.684 17.317 19.000 0.001 0.000 0.814 108 A HN 1.325 nan 8.150 nan 0.000 0.444 109 A N -0.391 122.478 122.820 0.083 0.000 1.898 109 A HA -0.153 4.168 4.320 0.001 0.000 0.216 109 A C 1.969 179.616 177.584 0.105 0.000 1.181 109 A CA 1.557 53.645 52.037 0.085 0.000 0.620 109 A CB -0.436 18.605 19.000 0.069 0.000 0.819 109 A HN 0.600 nan 8.150 nan 0.000 0.442 110 E N -1.640 118.631 120.200 0.118 0.000 2.152 110 E HA -0.098 4.252 4.350 0.001 0.000 0.192 110 E C 1.695 178.368 176.600 0.122 0.000 0.983 110 E CA 0.710 57.182 56.400 0.121 0.000 0.818 110 E CB -0.189 29.584 29.700 0.122 0.000 0.758 110 E HN 0.693 nan 8.360 nan 0.000 0.467 111 F N 1.266 121.214 119.950 -0.005 0.000 2.171 111 F HA -0.058 4.469 4.527 0.000 0.000 0.300 111 F C 2.151 177.947 175.800 -0.005 0.000 1.090 111 F CA 1.542 59.525 58.000 -0.027 0.000 1.293 111 F CB -0.214 38.741 39.000 -0.075 0.000 1.013 111 F HN -0.052 nan 8.300 nan 0.000 0.486 112 G N -0.139 108.765 108.800 0.173 0.000 2.559 112 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 112 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 112 G C 1.567 176.479 174.900 0.019 0.000 1.126 112 G CA 0.310 45.468 45.100 0.098 0.000 0.778 112 G HN 0.329 nan 8.290 nan 0.000 0.543 113 K N -0.454 119.947 120.400 0.002 0.000 2.515 113 K HA 0.061 4.381 4.320 0.001 0.000 0.196 113 K C 1.848 178.415 176.600 -0.054 0.000 1.038 113 K CA 0.076 56.361 56.287 -0.003 0.000 0.967 113 K CB 0.014 32.534 32.500 0.033 0.000 0.780 113 K HN 0.327 nan 8.250 nan 0.000 0.483 114 I N 1.558 122.053 120.570 -0.127 0.000 2.928 114 I HA -0.150 4.021 4.170 0.001 0.000 0.266 114 I C 1.044 177.107 176.117 -0.091 0.000 1.234 114 I CA 1.073 62.274 61.300 -0.165 0.000 1.483 114 I CB -0.206 37.606 38.000 -0.314 0.000 1.097 114 I HN 0.130 nan 8.210 nan 0.000 0.455 115 N N 0.069 118.746 118.700 -0.037 0.000 2.166 115 N HA -0.142 4.598 4.740 0.001 0.000 0.186 115 N C 1.944 177.455 175.510 0.001 0.000 1.019 115 N CA 1.112 54.168 53.050 0.010 0.000 0.856 115 N CB -0.393 38.117 38.487 0.038 0.000 0.993 115 N HN 0.497 nan 8.380 nan 0.000 0.426 116 G N 1.648 110.441 108.800 -0.011 0.000 2.433 116 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 116 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 116 G C -0.799 174.082 174.900 -0.032 0.000 1.186 116 G CA 0.624 45.718 45.100 -0.011 0.000 0.779 116 G HN 0.272 nan 8.290 nan 0.000 0.543 117 P HA -0.042 nan 4.420 nan 0.000 0.215 117 P C 1.958 179.202 177.300 -0.094 0.000 1.153 117 P CA 0.741 63.787 63.100 -0.090 0.000 0.853 117 P CB -0.047 31.573 31.700 -0.134 0.000 0.788 118 I N -0.524 119.991 120.570 -0.092 0.000 2.179 118 I HA -0.277 3.893 4.170 0.001 0.000 0.242 118 I C 2.448 178.521 176.117 -0.074 0.000 1.088 118 I CA 1.574 62.806 61.300 -0.114 0.000 1.357 118 I CB -0.443 37.507 38.000 -0.083 0.000 1.051 118 I HN -0.047 nan 8.210 nan 0.000 0.409 119 K N 1.307 121.698 120.400 -0.015 0.000 2.097 119 K HA -0.194 4.126 4.320 0.001 0.000 0.206 119 K C 2.122 178.727 176.600 0.008 0.000 1.049 119 K CA 1.391 57.692 56.287 0.024 0.000 0.933 119 K CB 0.081 32.606 32.500 0.042 0.000 0.717 119 K HN 0.200 nan 8.250 nan 0.000 0.442 120 K N 0.022 120.412 120.400 -0.017 0.000 2.025 120 K HA -0.094 4.227 4.320 0.001 0.000 0.207 120 K C 1.987 178.567 176.600 -0.032 0.000 1.049 120 K CA 1.480 57.755 56.287 -0.020 0.000 0.933 120 K CB -0.014 32.468 32.500 -0.031 0.000 0.714 120 K HN 0.005 nan 8.250 nan 0.000 0.438 121 V N 1.965 121.841 119.914 -0.065 0.000 2.427 121 V HA -0.193 3.927 4.120 0.001 0.000 0.248 121 V C 2.243 178.296 176.094 -0.068 0.000 1.051 121 V CA 1.343 63.593 62.300 -0.083 0.000 1.048 121 V CB -0.430 31.315 31.823 -0.130 0.000 0.666 121 V HN 0.265 nan 8.190 nan 0.000 0.456 122 L N 0.271 121.455 121.223 -0.066 0.000 2.046 122 L HA -0.170 4.170 4.340 0.001 0.000 0.208 122 L C 2.758 179.689 176.870 0.102 0.000 1.077 122 L CA 1.656 56.490 54.840 -0.011 0.000 0.747 122 L CB -0.747 41.320 42.059 0.013 0.000 0.896 122 L HN 0.374 nan 8.230 nan 0.000 0.432 123 A N -0.005 122.856 122.820 0.068 0.000 1.972 123 A HA -0.216 4.104 4.320 0.001 0.000 0.219 123 A C 2.448 180.054 177.584 0.037 0.000 1.169 123 A CA 1.918 53.993 52.037 0.064 0.000 0.635 123 A CB -0.642 18.383 19.000 0.042 0.000 0.810 123 A HN 0.549 nan 8.150 nan 0.000 0.446 124 S N -0.982 114.728 115.700 0.016 0.000 2.481 124 S HA -0.014 4.456 4.470 0.001 0.000 0.231 124 S C 1.225 175.830 174.600 0.009 0.000 0.996 124 S CA 1.001 59.200 58.200 -0.000 0.000 0.942 124 S CB -0.028 63.159 63.200 -0.020 0.000 0.768 124 S HN 0.415 nan 8.310 nan 0.000 0.520 125 K N 1.319 121.752 120.400 0.054 0.000 2.399 125 K HA 0.268 4.588 4.320 0.001 0.000 0.204 125 K C 0.217 176.855 176.600 0.063 0.000 1.023 125 K CA -0.118 56.230 56.287 0.101 0.000 1.127 125 K CB -0.322 32.288 32.500 0.183 0.000 0.856 125 K HN 0.332 nan 8.250 nan 0.000 0.514 126 N N 0.502 119.197 118.700 -0.009 0.000 2.815 126 N HA -0.182 4.558 4.740 0.001 0.000 0.249 126 N C -1.476 173.851 175.510 -0.306 0.000 1.114 126 N CA 0.384 53.346 53.050 -0.146 0.000 0.717 126 N CB -1.563 36.791 38.487 -0.222 0.000 1.074 126 N HN 0.086 nan 8.380 nan 0.000 0.555 127 F N 0.424 120.342 119.950 -0.053 0.000 2.375 127 F HA 0.569 5.096 4.527 0.001 0.000 0.361 127 F C 1.551 177.436 175.800 0.141 0.000 1.117 127 F CA 0.047 58.026 58.000 -0.034 0.000 1.037 127 F CB 1.340 40.195 39.000 -0.242 0.000 1.192 127 F HN 0.016 nan 8.300 nan 0.000 0.452 128 G N 1.849 110.862 108.800 0.356 0.000 2.489 128 G HA2 0.039 3.999 3.960 0.001 0.000 0.271 128 G HA3 0.039 3.999 3.960 0.001 0.000 0.271 128 G C 0.451 175.507 174.900 0.259 0.000 1.427 128 G CA -0.318 44.931 45.100 0.248 0.000 1.057 128 G HN 0.546 nan 8.290 nan 0.000 0.532 129 D N -0.781 119.709 120.400 0.150 0.000 2.158 129 D HA -0.139 4.501 4.640 0.001 0.000 0.197 129 D C 2.158 178.514 176.300 0.092 0.000 0.995 129 D CA 1.261 55.327 54.000 0.111 0.000 0.846 129 D CB 0.040 40.878 40.800 0.065 0.000 0.941 129 D HN 0.495 nan 8.370 nan 0.000 0.456 130 K N -0.344 120.080 120.400 0.040 0.000 2.044 130 K HA -0.231 4.089 4.320 0.001 0.000 0.210 130 K C 1.806 178.329 176.600 -0.128 0.000 1.049 130 K CA 1.337 57.557 56.287 -0.112 0.000 0.927 130 K CB -0.242 32.091 32.500 -0.279 0.000 0.713 130 K HN 0.231 nan 8.250 nan 0.000 0.443 131 Y N 0.134 120.552 120.300 0.196 0.000 2.263 131 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 131 Y C 2.419 178.508 175.900 0.314 0.000 1.130 131 Y CA 0.942 59.208 58.100 0.277 0.000 1.179 131 Y CB -0.462 38.209 38.460 0.353 0.000 0.998 131 Y HN 0.206 nan 8.280 nan 0.000 0.532 132 A N 0.558 123.591 122.820 0.354 0.000 1.902 132 A HA -0.251 4.069 4.320 0.001 0.000 0.217 132 A C 1.925 179.643 177.584 0.224 0.000 1.181 132 A CA 2.136 54.334 52.037 0.269 0.000 0.623 132 A CB -1.007 18.096 19.000 0.171 0.000 0.818 132 A HN 0.620 nan 8.150 nan 0.000 0.443 133 N N -0.059 118.727 118.700 0.143 0.000 2.188 133 N HA -0.030 4.711 4.740 0.001 0.000 0.184 133 N C 1.937 177.478 175.510 0.052 0.000 1.018 133 N CA 0.873 53.970 53.050 0.078 0.000 0.858 133 N CB -0.228 38.278 38.487 0.032 0.000 0.989 133 N HN 0.508 nan 8.380 nan 0.000 0.426 134 A N 0.507 123.355 122.820 0.047 0.000 1.902 134 A HA -0.131 4.189 4.320 0.001 0.000 0.217 134 A C 1.592 179.076 177.584 -0.167 0.000 1.181 134 A CA 1.033 53.025 52.037 -0.074 0.000 0.623 134 A CB -0.936 18.012 19.000 -0.087 0.000 0.818 134 A HN 0.423 nan 8.150 nan 0.000 0.443 135 W N -0.317 121.008 121.300 0.042 0.000 2.425 135 W HA 0.078 4.738 4.660 0.000 0.000 0.277 135 W C 2.641 179.169 176.519 0.016 0.000 1.231 135 W CA 1.123 58.486 57.345 0.031 0.000 1.248 135 W CB -0.067 29.420 29.460 0.046 0.000 1.117 135 W HN 0.394 nan 8.180 nan 0.000 0.568 136 A N 0.283 123.204 122.820 0.167 0.000 1.969 136 A HA -0.182 4.138 4.320 0.001 0.000 0.218 136 A C 1.894 179.497 177.584 0.031 0.000 1.169 136 A CA 1.518 53.617 52.037 0.103 0.000 0.635 136 A CB -0.487 18.561 19.000 0.080 0.000 0.810 136 A HN 0.283 nan 8.150 nan 0.000 0.445 137 K N -0.945 119.439 120.400 -0.027 0.000 2.097 137 K HA -0.060 4.261 4.320 0.001 0.000 0.205 137 K C 1.860 178.389 176.600 -0.118 0.000 1.050 137 K CA 1.191 57.433 56.287 -0.075 0.000 0.938 137 K CB -0.262 32.177 32.500 -0.102 0.000 0.718 137 K HN 0.401 nan 8.250 nan 0.000 0.442 138 L N 0.828 121.951 121.223 -0.166 0.000 2.072 138 L HA -0.102 4.239 4.340 0.001 0.000 0.205 138 L C 1.938 178.734 176.870 -0.124 0.000 1.079 138 L CA 1.420 56.128 54.840 -0.221 0.000 0.752 138 L CB -0.323 41.524 42.059 -0.353 0.000 0.906 138 L HN -0.135 nan 8.230 nan 0.000 0.436 139 V N 0.401 120.329 119.914 0.024 0.000 2.392 139 V HA -0.299 3.821 4.120 0.001 0.000 0.249 139 V C 2.814 178.941 176.094 0.055 0.000 1.059 139 V CA 1.551 63.932 62.300 0.135 0.000 1.051 139 V CB -1.370 30.574 31.823 0.201 0.000 0.658 139 V HN 0.612 nan 8.190 nan 0.000 0.455 140 A N -0.322 122.496 122.820 -0.004 0.000 2.019 140 A HA -0.138 4.183 4.320 0.001 0.000 0.219 140 A C 2.341 179.864 177.584 -0.102 0.000 1.164 140 A CA 1.864 53.879 52.037 -0.036 0.000 0.644 140 A CB -0.507 18.471 19.000 -0.036 0.000 0.805 140 A HN 0.384 nan 8.150 nan 0.000 0.449 141 V N -0.532 119.289 119.914 -0.156 0.000 2.358 141 V HA -0.198 3.922 4.120 0.001 0.000 0.246 141 V C 2.515 178.457 176.094 -0.254 0.000 1.047 141 V CA 1.885 64.055 62.300 -0.217 0.000 1.035 141 V CB -0.717 30.936 31.823 -0.284 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 V N -0.382 119.362 119.914 -0.284 0.000 2.358 142 V HA -0.280 3.840 4.120 0.001 0.000 0.246 142 V C 2.449 178.300 176.094 -0.405 0.000 1.047 142 V CA 1.813 63.884 62.300 -0.382 0.000 1.035 142 V CB -0.764 30.761 31.823 -0.497 0.000 0.658 142 V HN 0.557 nan 8.190 nan 0.000 0.452 143 Q N 0.091 119.720 119.800 -0.285 0.000 2.135 143 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 143 Q C 2.362 178.272 176.000 -0.149 0.000 0.981 143 Q CA 1.731 57.418 55.803 -0.193 0.000 0.856 143 Q CB -0.419 28.291 28.738 -0.046 0.000 0.902 143 Q HN 0.677 nan 8.270 nan 0.000 0.425 144 A N 0.617 123.354 122.820 -0.140 0.000 2.070 144 A HA -0.008 4.312 4.320 0.001 0.000 0.220 144 A C 2.021 179.535 177.584 -0.117 0.000 1.159 144 A CA 1.383 53.354 52.037 -0.110 0.000 0.656 144 A CB -0.293 18.641 19.000 -0.110 0.000 0.800 144 A HN 0.361 nan 8.150 nan 0.000 0.453 145 A N -1.155 121.571 122.820 -0.157 0.000 2.308 145 A HA 0.542 4.863 4.320 0.001 0.000 0.217 145 A C 0.870 178.383 177.584 -0.118 0.000 1.216 145 A CA -0.193 51.763 52.037 -0.136 0.000 0.864 145 A CB -0.122 18.784 19.000 -0.156 0.000 0.902 145 A HN 0.405 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.142 121.223 -0.136 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.777 54.840 -0.104 0.000 0.813 146 L CB 0.000 41.971 42.059 -0.147 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502