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 2grf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALVTTLF 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 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.306 63.200 0.177 0.000 0.593 3 V N 0.935 120.813 119.914 -0.061 0.000 2.515 3 V HA -0.058 4.064 4.120 0.003 0.000 0.250 3 V C 1.711 177.643 176.094 -0.271 0.000 1.058 3 V CA 1.748 63.905 62.300 -0.238 0.000 1.064 3 V CB -1.162 30.421 31.823 -0.400 0.000 0.675 3 V HN 0.820 nan 8.190 nan 0.000 0.461 4 Y N 0.370 120.635 120.300 -0.059 0.000 2.293 4 Y HA -0.088 4.463 4.550 0.001 0.000 0.291 4 Y C 2.495 178.363 175.900 -0.053 0.000 1.137 4 Y CA 1.532 59.599 58.100 -0.054 0.000 1.202 4 Y CB -0.452 37.983 38.460 -0.041 0.000 0.990 4 Y HN 0.331 nan 8.280 nan 0.000 0.537 5 D N -0.374 120.085 120.400 0.098 0.000 2.194 5 D HA -0.029 4.612 4.640 0.003 0.000 0.204 5 D C 2.214 178.506 176.300 -0.014 0.000 0.964 5 D CA 1.116 55.138 54.000 0.036 0.000 0.846 5 D CB -0.176 40.642 40.800 0.030 0.000 0.962 5 D HN 0.346 nan 8.370 nan 0.000 0.490 6 A N 1.277 124.070 122.820 -0.044 0.000 1.929 6 A HA 0.044 4.366 4.320 0.003 0.000 0.216 6 A C 2.305 179.829 177.584 -0.101 0.000 1.176 6 A CA 1.645 53.635 52.037 -0.078 0.000 0.628 6 A CB -0.447 18.491 19.000 -0.104 0.000 0.816 6 A HN 0.206 nan 8.150 nan 0.000 0.444 7 A N -0.111 122.639 122.820 -0.117 0.000 1.972 7 A HA 0.204 4.526 4.320 0.003 0.000 0.219 7 A C 2.320 179.851 177.584 -0.089 0.000 1.169 7 A CA 1.722 53.682 52.037 -0.129 0.000 0.635 7 A CB -0.764 18.150 19.000 -0.143 0.000 0.810 7 A HN 1.037 nan 8.150 nan 0.000 0.446 8 A N -1.120 121.667 122.820 -0.055 0.000 2.168 8 A HA -0.049 4.273 4.320 0.003 0.000 0.215 8 A C 1.855 179.410 177.584 -0.049 0.000 1.152 8 A CA 1.104 53.117 52.037 -0.040 0.000 0.716 8 A CB -0.254 18.736 19.000 -0.018 0.000 0.794 8 A HN 0.479 nan 8.150 nan 0.000 0.465 9 Q N -0.283 119.480 119.800 -0.061 0.000 2.378 9 Q HA 0.103 4.444 4.340 0.003 0.000 0.205 9 Q C 0.312 176.267 176.000 -0.075 0.000 0.954 9 Q CA 0.419 56.185 55.803 -0.061 0.000 0.901 9 Q CB -0.310 28.391 28.738 -0.062 0.000 0.981 9 Q HN 0.640 nan 8.270 nan 0.000 0.483 10 L N 3.244 124.412 121.223 -0.092 0.000 2.415 10 L HA 0.076 4.418 4.340 0.003 0.000 0.269 10 L C 0.783 177.602 176.870 -0.086 0.000 1.244 10 L CA -0.354 54.422 54.840 -0.107 0.000 1.113 10 L CB -0.662 41.316 42.059 -0.135 0.000 1.352 10 L HN 0.055 nan 8.230 nan 0.000 0.433 11 T N -1.657 112.853 114.554 -0.074 0.000 2.726 11 T HA 0.285 4.637 4.350 0.003 0.000 0.294 11 T C 1.514 176.179 174.700 -0.059 0.000 1.013 11 T CA -0.048 62.017 62.100 -0.058 0.000 0.996 11 T CB 1.441 70.279 68.868 -0.050 0.000 1.016 11 T HN 0.425 nan 8.240 nan 0.000 0.529 12 A N 0.866 123.659 122.820 -0.045 0.000 1.859 12 A HA -0.169 4.153 4.320 0.003 0.000 0.217 12 A C 2.132 179.692 177.584 -0.041 0.000 1.198 12 A CA 2.048 54.062 52.037 -0.039 0.000 0.629 12 A CB -1.229 17.754 19.000 -0.027 0.000 0.830 12 A HN 0.945 nan 8.150 nan 0.000 0.446 13 D N -0.545 119.830 120.400 -0.041 0.000 2.178 13 D HA -0.070 4.572 4.640 0.003 0.000 0.202 13 D C 2.088 178.350 176.300 -0.062 0.000 0.974 13 D CA 1.341 55.315 54.000 -0.042 0.000 0.841 13 D CB -0.238 40.536 40.800 -0.043 0.000 0.953 13 D HN 0.239 nan 8.370 nan 0.000 0.478 14 V N 1.478 121.345 119.914 -0.079 0.000 2.343 14 V HA -0.229 3.893 4.120 0.003 0.000 0.247 14 V C 2.353 178.370 176.094 -0.129 0.000 1.051 14 V CA 1.509 63.745 62.300 -0.108 0.000 1.036 14 V CB -0.312 31.444 31.823 -0.112 0.000 0.654 14 V HN 0.163 nan 8.190 nan 0.000 0.451 15 K N 0.117 120.450 120.400 -0.112 0.000 2.097 15 K HA -0.204 4.118 4.320 0.003 0.000 0.205 15 K C 2.233 178.785 176.600 -0.080 0.000 1.050 15 K CA 1.311 57.525 56.287 -0.121 0.000 0.938 15 K CB -0.183 32.259 32.500 -0.096 0.000 0.718 15 K HN 0.225 nan 8.250 nan 0.000 0.442 16 K N 1.837 122.213 120.400 -0.040 0.000 2.026 16 K HA -0.148 4.174 4.320 0.003 0.000 0.208 16 K C 1.434 178.066 176.600 0.053 0.000 1.048 16 K CA 1.784 58.076 56.287 0.008 0.000 0.929 16 K CB -0.224 32.286 32.500 0.017 0.000 0.713 16 K HN 0.012 nan 8.250 nan 0.000 0.439 17 D N 0.250 120.675 120.400 0.042 0.000 2.178 17 D HA -0.122 4.520 4.640 0.003 0.000 0.201 17 D C 1.900 178.302 176.300 0.171 0.000 0.980 17 D CA 0.921 55.019 54.000 0.164 0.000 0.842 17 D CB -0.013 40.767 40.800 -0.034 0.000 0.948 17 D HN 0.228 nan 8.370 nan 0.000 0.472 18 L N 0.331 121.518 121.223 -0.061 0.000 2.056 18 L HA -0.106 4.236 4.340 0.003 0.000 0.207 18 L C 2.617 179.478 176.870 -0.015 0.000 1.078 18 L CA 1.013 55.701 54.840 -0.253 0.000 0.749 18 L CB -0.149 41.599 42.059 -0.520 0.000 0.901 18 L HN -0.059 nan 8.230 nan 0.000 0.433 19 R N -0.131 120.383 120.500 0.023 0.000 2.062 19 R HA -0.135 4.207 4.340 0.003 0.000 0.231 19 R C 1.955 178.348 176.300 0.155 0.000 1.136 19 R CA 1.483 57.650 56.100 0.111 0.000 0.948 19 R CB -0.419 29.922 30.300 0.069 0.000 0.845 19 R HN 0.334 nan 8.270 nan 0.000 0.430 20 D N 0.488 120.969 120.400 0.134 0.000 2.123 20 D HA -0.149 4.493 4.640 0.003 0.000 0.196 20 D C 2.063 178.365 176.300 0.003 0.000 0.992 20 D CA 1.991 56.068 54.000 0.129 0.000 0.833 20 D CB -0.211 40.720 40.800 0.218 0.000 0.954 20 D HN 0.256 nan 8.370 nan 0.000 0.455 21 S N -0.379 115.230 115.700 -0.153 0.000 2.371 21 S HA -0.131 4.341 4.470 0.003 0.000 0.224 21 S C 2.029 176.513 174.600 -0.192 0.000 1.029 21 S CA 0.266 58.042 58.200 -0.707 0.000 0.978 21 S CB -0.958 61.872 63.200 -0.617 0.000 0.833 21 S HN 0.510 nan 8.310 nan 0.000 0.466 22 W N 2.863 124.172 121.300 0.015 0.000 2.392 22 W HA -0.027 4.635 4.660 0.004 0.000 0.279 22 W C 2.022 178.546 176.519 0.009 0.000 1.225 22 W CA 1.409 58.814 57.345 0.101 0.000 1.233 22 W CB -0.171 29.405 29.460 0.193 0.000 1.122 22 W HN 0.390 nan 8.180 nan 0.000 0.561 23 K N 0.345 120.740 120.400 -0.008 0.000 2.103 23 K HA -0.200 4.121 4.320 0.003 0.000 0.207 23 K C 1.693 178.192 176.600 -0.168 0.000 1.048 23 K CA 1.855 58.093 56.287 -0.082 0.000 0.930 23 K CB -0.174 32.342 32.500 0.027 0.000 0.716 23 K HN 0.063 nan 8.250 nan 0.000 0.444 24 V N 1.017 120.854 119.914 -0.128 0.000 2.374 24 V HA -0.161 3.961 4.120 0.003 0.000 0.241 24 V C 2.240 178.201 176.094 -0.221 0.000 1.034 24 V CA 0.851 63.100 62.300 -0.086 0.000 1.037 24 V CB -0.204 31.710 31.823 0.151 0.000 0.682 24 V HN 0.254 nan 8.190 nan 0.000 0.463 25 I N 1.610 121.995 120.570 -0.309 0.000 2.226 25 I HA -0.137 4.035 4.170 0.003 0.000 0.245 25 I C 2.543 178.232 176.117 -0.713 0.000 1.100 25 I CA 2.117 63.171 61.300 -0.409 0.000 1.374 25 I CB -1.842 35.946 38.000 -0.355 0.000 1.057 25 I HN 0.414 nan 8.210 nan 0.000 0.413 26 G N -0.224 107.807 108.800 -1.283 0.000 2.679 26 G HA2 -0.122 3.840 3.960 0.003 0.000 0.212 26 G HA3 -0.122 3.840 3.960 0.003 0.000 0.212 26 G C 1.705 176.170 174.900 -0.724 0.000 1.137 26 G CA 0.572 44.710 45.100 -1.603 0.000 0.787 26 G HN 0.371 nan 8.290 nan 0.000 0.534 27 S N -0.114 115.292 115.700 -0.491 0.000 2.402 27 S HA -0.052 4.420 4.470 0.003 0.000 0.229 27 S C 0.846 175.315 174.600 -0.218 0.000 1.021 27 S CA 1.027 59.062 58.200 -0.276 0.000 0.974 27 S CB 0.062 63.146 63.200 -0.192 0.000 0.800 27 S HN 0.482 nan 8.310 nan 0.000 0.484 28 D N 0.377 120.632 120.400 -0.241 0.000 2.441 28 D HA 0.289 4.931 4.640 0.003 0.000 0.287 28 D C 0.583 176.766 176.300 -0.195 0.000 1.198 28 D CA -0.252 53.644 54.000 -0.173 0.000 0.894 28 D CB 0.280 41.002 40.800 -0.130 0.000 1.070 28 D HN -0.070 nan 8.370 nan 0.000 0.499 29 K N 1.160 121.436 120.400 -0.207 0.000 2.097 29 K HA -0.152 4.170 4.320 0.003 0.000 0.206 29 K C 1.719 178.251 176.600 -0.114 0.000 1.049 29 K CA 0.851 57.017 56.287 -0.202 0.000 0.933 29 K CB 0.316 32.653 32.500 -0.272 0.000 0.717 29 K HN 0.212 nan 8.250 nan 0.000 0.442 30 K N 0.543 120.900 120.400 -0.071 0.000 2.001 30 K HA -0.111 4.211 4.320 0.003 0.000 0.208 30 K C 2.218 178.791 176.600 -0.045 0.000 1.048 30 K CA 1.543 57.809 56.287 -0.034 0.000 0.932 30 K CB -0.261 32.233 32.500 -0.010 0.000 0.715 30 K HN 0.196 nan 8.250 nan 0.000 0.437 31 G N 0.580 109.345 108.800 -0.059 0.000 2.414 31 G HA2 -0.257 3.705 3.960 0.003 0.000 0.215 31 G HA3 -0.257 3.705 3.960 0.003 0.000 0.215 31 G C 1.104 175.959 174.900 -0.074 0.000 1.188 31 G CA 1.103 46.168 45.100 -0.059 0.000 0.783 31 G HN 0.429 nan 8.290 nan 0.000 0.537 32 N N 0.454 119.092 118.700 -0.103 0.000 2.331 32 N HA -0.017 4.725 4.740 0.003 0.000 0.180 32 N C 2.330 177.775 175.510 -0.110 0.000 1.019 32 N CA 0.469 53.447 53.050 -0.119 0.000 0.881 32 N CB -0.085 38.302 38.487 -0.166 0.000 0.972 32 N HN 0.345 nan 8.380 nan 0.000 0.435 33 G N 0.859 109.601 108.800 -0.096 0.000 2.404 33 G HA2 -0.165 3.797 3.960 0.003 0.000 0.215 33 G HA3 -0.165 3.797 3.960 0.003 0.000 0.215 33 G C 1.577 176.433 174.900 -0.073 0.000 1.174 33 G CA 0.416 45.468 45.100 -0.080 0.000 0.780 33 G HN 0.093 nan 8.290 nan 0.000 0.537 34 V N 1.532 121.415 119.914 -0.052 0.000 2.427 34 V HA -0.085 4.036 4.120 0.003 0.000 0.248 34 V C 3.297 179.357 176.094 -0.056 0.000 1.051 34 V CA 1.883 64.162 62.300 -0.035 0.000 1.048 34 V CB -0.681 31.135 31.823 -0.012 0.000 0.666 34 V HN 0.462 nan 8.190 nan 0.000 0.456 35 A N -0.360 122.420 122.820 -0.066 0.000 1.933 35 A HA -0.174 4.148 4.320 0.003 0.000 0.218 35 A C 2.146 179.669 177.584 -0.101 0.000 1.175 35 A CA 1.884 53.878 52.037 -0.072 0.000 0.628 35 A CB -0.487 18.471 19.000 -0.071 0.000 0.814 35 A HN 0.435 nan 8.150 nan 0.000 0.444 36 L N -0.230 120.920 121.223 -0.120 0.000 2.005 36 L HA -0.095 4.247 4.340 0.003 0.000 0.207 36 L C 2.460 179.205 176.870 -0.210 0.000 1.072 36 L CA 1.841 56.590 54.840 -0.151 0.000 0.744 36 L CB -0.452 41.520 42.059 -0.145 0.000 0.895 36 L HN 0.167 nan 8.230 nan 0.000 0.433 37 V N -0.508 119.268 119.914 -0.230 0.000 2.358 37 V HA -0.273 3.849 4.120 0.003 0.000 0.246 37 V C 2.651 178.410 176.094 -0.558 0.000 1.047 37 V CA 2.003 64.048 62.300 -0.425 0.000 1.035 37 V CB -1.323 30.335 31.823 -0.275 0.000 0.658 37 V HN 0.743 nan 8.190 nan 0.000 0.452 38 T N -2.748 111.672 114.554 -0.224 0.000 2.821 38 T HA -0.205 4.147 4.350 0.003 0.000 0.267 38 T C 1.781 176.433 174.700 -0.080 0.000 1.046 38 T CA 1.972 64.034 62.100 -0.062 0.000 1.139 38 T CB -0.742 68.129 68.868 0.005 0.000 0.871 38 T HN 0.432 nan 8.240 nan 0.000 0.454 39 T N 2.059 116.539 114.554 -0.123 0.000 2.915 39 T HA 0.091 4.443 4.350 0.003 0.000 0.269 39 T C 1.737 176.371 174.700 -0.111 0.000 1.071 39 T CA 0.986 63.033 62.100 -0.089 0.000 1.132 39 T CB -0.429 68.385 68.868 -0.090 0.000 0.878 39 T HN 0.246 nan 8.240 nan 0.000 0.479 40 L N 0.485 121.565 121.223 -0.237 0.000 2.056 40 L HA 0.087 4.429 4.340 0.003 0.000 0.207 40 L C 1.721 178.525 176.870 -0.110 0.000 1.078 40 L CA 1.752 56.446 54.840 -0.243 0.000 0.749 40 L CB -0.742 41.056 42.059 -0.435 0.000 0.901 40 L HN 0.123 nan 8.230 nan 0.000 0.433 41 F N -0.085 119.837 119.950 -0.046 0.000 2.325 41 F HA 0.044 4.572 4.527 0.002 0.000 0.299 41 F C 2.473 178.266 175.800 -0.012 0.000 1.090 41 F CA 0.653 58.634 58.000 -0.031 0.000 1.392 41 F CB -1.530 37.430 39.000 -0.067 0.000 1.053 41 F HN 0.205 nan 8.300 nan 0.000 0.521 42 A N -0.203 122.703 122.820 0.144 0.000 1.898 42 A HA -0.076 4.246 4.320 0.003 0.000 0.214 42 A C 1.785 179.405 177.584 0.060 0.000 1.183 42 A CA 1.570 53.657 52.037 0.084 0.000 0.622 42 A CB -0.557 18.472 19.000 0.048 0.000 0.824 42 A HN 0.194 nan 8.150 nan 0.000 0.444 43 D N -0.271 120.155 120.400 0.043 0.000 2.289 43 D HA 0.036 4.677 4.640 0.003 0.000 0.207 43 D C -0.351 175.980 176.300 0.053 0.000 0.966 43 D CA 0.745 54.765 54.000 0.034 0.000 0.868 43 D CB -0.118 40.689 40.800 0.011 0.000 0.943 43 D HN 0.453 nan 8.370 nan 0.000 0.514 44 N N 0.523 119.272 118.700 0.081 0.000 2.752 44 N HA 0.093 4.835 4.740 0.003 0.000 0.260 44 N C 0.620 176.225 175.510 0.158 0.000 1.562 44 N CA -0.188 52.927 53.050 0.108 0.000 0.788 44 N CB 1.205 39.759 38.487 0.111 0.000 1.192 44 N HN -0.202 nan 8.380 nan 0.000 0.503 45 Q N 0.627 120.501 119.800 0.123 0.000 2.308 45 Q HA -0.212 4.130 4.340 0.003 0.000 0.209 45 Q C 1.542 177.605 176.000 0.105 0.000 0.985 45 Q CA 1.148 57.019 55.803 0.113 0.000 0.881 45 Q CB 0.149 28.924 28.738 0.061 0.000 0.917 45 Q HN 0.712 nan 8.270 nan 0.000 0.443 46 E N 0.391 120.653 120.200 0.102 0.000 2.265 46 E HA -0.141 4.211 4.350 0.003 0.000 0.196 46 E C 1.512 178.178 176.600 0.110 0.000 0.996 46 E CA 1.644 58.089 56.400 0.076 0.000 0.832 46 E CB -0.432 29.312 29.700 0.073 0.000 0.756 46 E HN 0.368 nan 8.360 nan 0.000 0.491 47 T N -1.069 113.634 114.554 0.249 0.000 3.088 47 T HA 0.130 4.482 4.350 0.003 0.000 0.259 47 T C 2.086 177.101 174.700 0.525 0.000 1.122 47 T CA 0.209 62.583 62.100 0.457 0.000 1.095 47 T CB -0.461 68.740 68.868 0.556 0.000 0.930 47 T HN 0.135 nan 8.240 nan 0.000 0.508 48 I N 1.801 122.545 120.570 0.291 0.000 2.423 48 I HA -0.047 4.124 4.170 0.003 0.000 0.254 48 I C 2.897 179.062 176.117 0.079 0.000 1.151 48 I CA 1.168 62.512 61.300 0.074 0.000 1.421 48 I CB -0.777 37.130 38.000 -0.155 0.000 1.079 48 I HN 0.438 nan 8.210 nan 0.000 0.431 49 G N 0.264 109.049 108.800 -0.024 0.000 2.462 49 G HA2 -0.262 3.699 3.960 0.003 0.000 0.220 49 G HA3 -0.262 3.699 3.960 0.003 0.000 0.220 49 G C 1.332 176.139 174.900 -0.155 0.000 1.121 49 G CA 0.582 45.594 45.100 -0.147 0.000 0.758 49 G HN 0.337 nan 8.290 nan 0.000 0.559 50 Y N -0.669 119.624 120.300 -0.011 0.000 2.509 50 Y HA 0.220 4.772 4.550 0.003 0.000 0.293 50 Y C 1.118 176.761 175.900 -0.428 0.000 1.133 50 Y CA -0.032 57.923 58.100 -0.241 0.000 1.283 50 Y CB -0.074 38.159 38.460 -0.377 0.000 1.001 50 Y HN 0.187 nan 8.280 nan 0.000 0.555 51 F N -0.473 119.531 119.950 0.091 0.000 2.925 51 F HA 0.253 4.782 4.527 0.004 0.000 0.302 51 F C 1.305 177.060 175.800 -0.075 0.000 1.189 51 F CA -0.665 57.331 58.000 -0.008 0.000 1.346 51 F CB -0.132 38.858 39.000 -0.017 0.000 0.954 51 F HN -0.154 nan 8.300 nan 0.000 0.506 52 K N 0.396 120.821 120.400 0.042 0.000 2.113 52 K HA -0.227 4.095 4.320 0.003 0.000 0.208 52 K C 2.222 178.827 176.600 0.008 0.000 1.047 52 K CA 1.278 57.566 56.287 0.001 0.000 0.928 52 K CB -0.092 32.395 32.500 -0.022 0.000 0.716 52 K HN 0.276 nan 8.250 nan 0.000 0.446 53 R N 0.819 121.330 120.500 0.019 0.000 2.120 53 R HA -0.124 4.218 4.340 0.003 0.000 0.234 53 R C 1.746 178.067 176.300 0.034 0.000 1.123 53 R CA 1.016 57.128 56.100 0.020 0.000 0.975 53 R CB -0.093 30.217 30.300 0.017 0.000 0.866 53 R HN 0.053 nan 8.270 nan 0.000 0.446 54 L N -0.022 121.235 121.223 0.057 0.000 2.362 54 L HA 0.055 4.397 4.340 0.003 0.000 0.219 54 L C 1.512 178.390 176.870 0.013 0.000 1.134 54 L CA 1.644 56.514 54.840 0.050 0.000 0.807 54 L CB -0.715 41.386 42.059 0.069 0.000 0.927 54 L HN 0.532 nan 8.230 nan 0.000 0.447 55 G N -0.763 108.033 108.800 -0.007 0.000 2.498 55 G HA2 -0.336 3.626 3.960 0.003 0.000 0.245 55 G HA3 -0.336 3.626 3.960 0.003 0.000 0.245 55 G C -0.179 174.693 174.900 -0.048 0.000 1.204 55 G CA -0.012 45.075 45.100 -0.021 0.000 0.933 55 G HN 0.219 nan 8.290 nan 0.000 0.574 56 D N 0.768 121.145 120.400 -0.038 0.000 2.398 56 D HA 0.343 4.984 4.640 0.003 0.000 0.250 56 D C 1.608 177.875 176.300 -0.054 0.000 1.287 56 D CA 0.559 54.530 54.000 -0.048 0.000 0.992 56 D CB 0.767 41.550 40.800 -0.028 0.000 1.071 56 D HN 0.395 nan 8.370 nan 0.000 0.514 57 V N 3.201 123.049 119.914 -0.109 0.000 2.913 57 V HA -0.197 3.925 4.120 0.003 0.000 0.260 57 V C 2.244 178.319 176.094 -0.032 0.000 1.098 57 V CA 1.974 64.204 62.300 -0.118 0.000 1.121 57 V CB -0.368 31.216 31.823 -0.398 0.000 0.714 57 V HN 0.668 nan 8.190 nan 0.000 0.487 58 S N -1.168 114.512 115.700 -0.035 0.000 2.515 58 S HA -0.137 4.335 4.470 0.003 0.000 0.231 58 S C 1.686 176.291 174.600 0.008 0.000 0.987 58 S CA 0.445 58.644 58.200 -0.003 0.000 0.936 58 S CB -0.190 63.003 63.200 -0.011 0.000 0.766 58 S HN 0.566 nan 8.310 nan 0.000 0.528 59 Q N 1.257 121.060 119.800 0.005 0.000 2.369 59 Q HA 0.178 4.519 4.340 0.003 0.000 0.206 59 Q C 1.790 177.802 176.000 0.019 0.000 0.963 59 Q CA 0.788 56.597 55.803 0.010 0.000 0.894 59 Q CB -1.066 27.677 28.738 0.007 0.000 0.965 59 Q HN 0.709 nan 8.270 nan 0.000 0.475 60 G N 1.355 110.174 108.800 0.031 0.000 2.611 60 G HA2 -0.457 3.505 3.960 0.003 0.000 0.301 60 G HA3 -0.457 3.505 3.960 0.003 0.000 0.301 60 G C 0.851 175.772 174.900 0.034 0.000 1.233 60 G CA 0.716 45.839 45.100 0.038 0.000 0.993 60 G HN 0.357 nan 8.290 nan 0.000 0.553 61 M N 1.255 120.870 119.600 0.024 0.000 2.192 61 M HA 0.055 4.537 4.480 0.003 0.000 0.259 61 M C 2.738 179.052 176.300 0.023 0.000 1.071 61 M CA 2.909 58.222 55.300 0.021 0.000 1.082 61 M CB -0.799 31.808 32.600 0.011 0.000 1.373 61 M HN 1.283 nan 8.290 nan 0.000 0.408 62 A N -0.520 122.312 122.820 0.019 0.000 2.067 62 A HA -0.068 4.254 4.320 0.003 0.000 0.219 62 A C 1.291 178.888 177.584 0.022 0.000 1.158 62 A CA 0.824 52.871 52.037 0.017 0.000 0.661 62 A CB -0.811 18.197 19.000 0.012 0.000 0.801 62 A HN 0.578 nan 8.150 nan 0.000 0.452 63 N N 0.949 119.666 118.700 0.027 0.000 2.402 63 N HA 0.011 4.753 4.740 0.003 0.000 0.252 63 N C -0.353 175.183 175.510 0.043 0.000 1.118 63 N CA -0.063 53.006 53.050 0.032 0.000 0.945 63 N CB 0.516 39.023 38.487 0.034 0.000 1.147 63 N HN 0.206 nan 8.380 nan 0.000 0.495 64 D N 3.606 124.030 120.400 0.039 0.000 2.123 64 D HA -0.174 4.468 4.640 0.003 0.000 0.196 64 D C 1.198 177.536 176.300 0.064 0.000 0.992 64 D CA 1.489 55.517 54.000 0.046 0.000 0.833 64 D CB 0.424 41.246 40.800 0.037 0.000 0.954 64 D HN 0.614 nan 8.370 nan 0.000 0.455 65 K N 0.127 120.567 120.400 0.066 0.000 2.057 65 K HA -0.110 4.212 4.320 0.003 0.000 0.206 65 K C 2.112 178.790 176.600 0.129 0.000 1.050 65 K CA 0.364 56.704 56.287 0.089 0.000 0.935 65 K CB -0.164 32.380 32.500 0.072 0.000 0.715 65 K HN 0.028 nan 8.250 nan 0.000 0.439 66 L N 1.598 122.890 121.223 0.114 0.000 2.093 66 L HA -0.117 4.225 4.340 0.003 0.000 0.208 66 L C 2.304 179.266 176.870 0.154 0.000 1.085 66 L CA 1.601 56.530 54.840 0.149 0.000 0.755 66 L CB -0.367 41.760 42.059 0.114 0.000 0.904 66 L HN 0.022 nan 8.230 nan 0.000 0.435 67 R N -0.871 119.692 120.500 0.106 0.000 2.092 67 R HA -0.082 4.260 4.340 0.003 0.000 0.231 67 R C 2.168 178.526 176.300 0.097 0.000 1.119 67 R CA 1.194 57.344 56.100 0.083 0.000 0.970 67 R CB -0.639 29.697 30.300 0.059 0.000 0.864 67 R HN 0.533 nan 8.270 nan 0.000 0.440 68 G N -0.706 108.162 108.800 0.113 0.000 2.418 68 G HA2 -0.329 3.633 3.960 0.003 0.000 0.217 68 G HA3 -0.329 3.633 3.960 0.003 0.000 0.217 68 G C 1.234 176.223 174.900 0.149 0.000 1.158 68 G CA 1.214 46.385 45.100 0.117 0.000 0.771 68 G HN 0.477 nan 8.290 nan 0.000 0.545 69 H N 0.881 120.013 119.070 0.103 0.000 2.357 69 H HA 0.035 4.592 4.556 0.002 0.000 0.301 69 H C 2.717 178.116 175.328 0.118 0.000 1.082 69 H CA 1.891 58.016 56.048 0.129 0.000 1.342 69 H CB -0.081 29.779 29.762 0.164 0.000 1.389 69 H HN 0.264 nan 8.280 nan 0.000 0.511 70 S N 0.023 115.728 115.700 0.008 0.000 2.368 70 S HA -0.119 4.353 4.470 0.003 0.000 0.225 70 S C 2.273 176.844 174.600 -0.049 0.000 1.030 70 S CA 1.428 59.590 58.200 -0.063 0.000 0.999 70 S CB -0.226 62.981 63.200 0.010 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.334 121.918 120.570 0.022 0.000 2.202 71 I HA -0.173 3.999 4.170 0.003 0.000 0.242 71 I C 2.515 178.729 176.117 0.162 0.000 1.091 71 I CA 1.193 62.540 61.300 0.079 0.000 1.368 71 I CB -0.941 37.141 38.000 0.135 0.000 1.058 71 I HN 0.259 nan 8.210 nan 0.000 0.410 72 T N 1.590 116.230 114.554 0.142 0.000 2.759 72 T HA -0.212 4.140 4.350 0.003 0.000 0.269 72 T C 1.972 176.749 174.700 0.128 0.000 1.042 72 T CA 1.385 63.593 62.100 0.179 0.000 1.140 72 T CB -0.424 68.502 68.868 0.097 0.000 0.864 72 T HN 0.338 nan 8.240 nan 0.000 0.455 73 L N 0.428 121.633 121.223 -0.030 0.000 2.042 73 L HA -0.120 4.222 4.340 0.003 0.000 0.210 73 L C 2.243 179.134 176.870 0.035 0.000 1.076 73 L CA 1.448 56.276 54.840 -0.020 0.000 0.749 73 L CB -0.357 41.610 42.059 -0.153 0.000 0.893 73 L HN 0.185 nan 8.230 nan 0.000 0.432 74 M N -1.274 118.335 119.600 0.015 0.000 2.279 74 M HA -0.196 4.285 4.480 0.003 0.000 0.264 74 M C 2.013 178.301 176.300 -0.020 0.000 1.062 74 M CA 1.531 56.852 55.300 0.035 0.000 1.099 74 M CB -1.148 31.418 32.600 -0.057 0.000 1.394 74 M HN 0.321 nan 8.290 nan 0.000 0.426 75 Y N -0.018 120.322 120.300 0.067 0.000 2.516 75 Y HA 0.089 4.641 4.550 0.004 0.000 0.291 75 Y C 2.424 178.257 175.900 -0.111 0.000 1.131 75 Y CA 0.884 58.999 58.100 0.025 0.000 1.281 75 Y CB -0.634 37.841 38.460 0.025 0.000 1.013 75 Y HN 0.240 nan 8.280 nan 0.000 0.554 76 A N -0.379 122.409 122.820 -0.054 0.000 1.930 76 A HA -0.032 4.290 4.320 0.003 0.000 0.215 76 A C 2.070 179.134 177.584 -0.867 0.000 1.176 76 A CA 0.931 52.753 52.037 -0.359 0.000 0.632 76 A CB -0.734 18.204 19.000 -0.103 0.000 0.819 76 A HN 0.426 nan 8.150 nan 0.000 0.445 77 L N -0.902 120.014 121.223 -0.513 0.000 2.156 77 L HA -0.174 4.168 4.340 0.003 0.000 0.208 77 L C 2.769 179.182 176.870 -0.761 0.000 1.095 77 L CA 1.484 56.003 54.840 -0.534 0.000 0.770 77 L CB -0.404 41.455 42.059 -0.333 0.000 0.914 77 L HN 0.461 nan 8.230 nan 0.000 0.439 78 Q N 0.734 120.209 119.800 -0.542 0.000 2.084 78 Q HA -0.227 4.114 4.340 0.003 0.000 0.202 78 Q C 2.002 177.848 176.000 -0.257 0.000 0.978 78 Q CA 1.773 57.384 55.803 -0.320 0.000 0.844 78 Q CB -0.245 28.563 28.738 0.117 0.000 0.898 78 Q HN 0.331 nan 8.270 nan 0.000 0.426 79 N N -0.569 117.968 118.700 -0.272 0.000 2.058 79 N HA -0.147 4.594 4.740 0.003 0.000 0.191 79 N C 1.379 176.805 175.510 -0.139 0.000 1.037 79 N CA 1.542 54.471 53.050 -0.202 0.000 0.848 79 N CB -0.334 37.992 38.487 -0.267 0.000 1.021 79 N HN 0.245 nan 8.380 nan 0.000 0.422 80 F N 1.520 121.335 119.950 -0.225 0.000 2.095 80 F HA -0.108 4.420 4.527 0.002 0.000 0.298 80 F C 2.392 178.017 175.800 -0.291 0.000 1.104 80 F CA 0.416 58.256 58.000 -0.265 0.000 1.232 80 F CB -0.982 37.824 39.000 -0.323 0.000 0.987 80 F HN 0.039 nan 8.300 nan 0.000 0.475 81 I N 0.238 120.683 120.570 -0.209 0.000 2.264 81 I HA -0.259 3.912 4.170 0.003 0.000 0.248 81 I C 1.847 177.876 176.117 -0.147 0.000 1.111 81 I CA 1.492 62.622 61.300 -0.284 0.000 1.382 81 I CB -1.255 36.425 38.000 -0.534 0.000 1.060 81 I HN 0.131 nan 8.210 nan 0.000 0.418 82 D N 0.351 120.689 120.400 -0.103 0.000 2.269 82 D HA -0.111 4.531 4.640 0.003 0.000 0.208 82 D C 1.874 178.158 176.300 -0.027 0.000 0.963 82 D CA 0.698 54.676 54.000 -0.037 0.000 0.864 82 D CB 0.015 40.809 40.800 -0.009 0.000 0.936 82 D HN 0.380 nan 8.370 nan 0.000 0.505 83 Q N -0.076 119.706 119.800 -0.030 0.000 2.319 83 Q HA 0.168 4.510 4.340 0.003 0.000 0.202 83 Q C 2.165 178.137 176.000 -0.047 0.000 0.896 83 Q CA -0.126 55.664 55.803 -0.022 0.000 0.942 83 Q CB 0.343 29.082 28.738 0.002 0.000 1.083 83 Q HN 0.371 nan 8.270 nan 0.000 0.510 84 L N 0.578 121.760 121.223 -0.069 0.000 2.187 84 L HA -0.195 4.147 4.340 0.003 0.000 0.213 84 L C 1.497 178.329 176.870 -0.063 0.000 1.100 84 L CA 1.022 55.809 54.840 -0.088 0.000 0.765 84 L CB -0.225 41.768 42.059 -0.110 0.000 0.904 84 L HN 0.136 nan 8.230 nan 0.000 0.437 85 D N -0.323 120.051 120.400 -0.043 0.000 2.144 85 D HA -0.103 4.539 4.640 0.003 0.000 0.200 85 D C 0.973 177.257 176.300 -0.027 0.000 0.978 85 D CA 0.966 54.948 54.000 -0.030 0.000 0.833 85 D CB -0.020 40.770 40.800 -0.017 0.000 0.961 85 D HN 0.171 nan 8.370 nan 0.000 0.470 86 N N 0.218 118.902 118.700 -0.026 0.000 2.511 86 N HA 0.125 4.867 4.740 0.003 0.000 0.249 86 N C -2.122 173.371 175.510 -0.028 0.000 0.971 86 N CA -1.810 51.228 53.050 -0.020 0.000 0.938 86 N CB 2.255 40.736 38.487 -0.010 0.000 1.131 86 N HN -0.265 nan 8.380 nan 0.000 0.505 87 P HA -0.090 nan 4.420 nan 0.000 0.216 87 P C 0.553 177.836 177.300 -0.029 0.000 1.150 87 P CA 1.050 64.127 63.100 -0.039 0.000 0.837 87 P CB 0.504 32.189 31.700 -0.025 0.000 0.786 88 D N -0.786 119.612 120.400 -0.002 0.000 2.144 88 D HA -0.143 4.499 4.640 0.003 0.000 0.199 88 D C 1.481 177.781 176.300 0.000 0.000 0.984 88 D CA 1.129 55.139 54.000 0.016 0.000 0.834 88 D CB -0.577 40.239 40.800 0.026 0.000 0.955 88 D HN 0.201 nan 8.370 nan 0.000 0.465 89 D N 0.295 120.691 120.400 -0.006 0.000 2.123 89 D HA -0.086 4.556 4.640 0.003 0.000 0.200 89 D C 2.245 178.537 176.300 -0.013 0.000 0.976 89 D CA 0.138 54.137 54.000 -0.002 0.000 0.831 89 D CB -0.234 40.567 40.800 0.002 0.000 0.974 89 D HN 0.119 nan 8.370 nan 0.000 0.469 90 L N 0.958 122.157 121.223 -0.039 0.000 2.042 90 L HA -0.167 4.175 4.340 0.003 0.000 0.210 90 L C 2.223 179.026 176.870 -0.113 0.000 1.076 90 L CA 1.403 56.201 54.840 -0.070 0.000 0.749 90 L CB -0.475 41.515 42.059 -0.115 0.000 0.893 90 L HN -0.146 nan 8.230 nan 0.000 0.432 91 V N -0.260 119.575 119.914 -0.133 0.000 2.295 91 V HA -0.349 3.773 4.120 0.003 0.000 0.246 91 V C 2.871 178.887 176.094 -0.129 0.000 1.049 91 V CA 1.748 63.928 62.300 -0.201 0.000 1.024 91 V CB -1.044 30.619 31.823 -0.267 0.000 0.648 91 V HN 0.867 nan 8.190 nan 0.000 0.447 92 C N -1.109 118.160 119.300 -0.052 0.000 2.419 92 C HA -0.032 4.429 4.460 0.003 0.000 0.281 92 C C 2.497 177.503 174.990 0.026 0.000 1.336 92 C CA 0.430 59.445 59.018 -0.005 0.000 1.770 92 C CB -1.382 26.369 27.740 0.019 0.000 1.929 92 C HN 0.321 nan 8.230 nan 0.000 0.509 93 V N 1.015 120.953 119.914 0.040 0.000 2.591 93 V HA -0.091 4.031 4.120 0.003 0.000 0.249 93 V C 2.801 179.007 176.094 0.187 0.000 1.053 93 V CA 1.879 64.252 62.300 0.122 0.000 1.068 93 V CB -0.290 31.623 31.823 0.150 0.000 0.689 93 V HN 0.540 nan 8.190 nan 0.000 0.462 94 V N -0.074 119.862 119.914 0.036 0.000 2.379 94 V HA -0.209 3.913 4.120 0.003 0.000 0.245 94 V C 2.372 178.492 176.094 0.042 0.000 1.044 94 V CA 1.882 64.144 62.300 -0.064 0.000 1.036 94 V CB -0.551 31.077 31.823 -0.325 0.000 0.664 94 V HN 0.605 nan 8.190 nan 0.000 0.453 95 E N 0.240 120.434 120.200 -0.010 0.000 2.110 95 E HA -0.284 4.068 4.350 0.003 0.000 0.193 95 E C 2.188 178.832 176.600 0.074 0.000 0.988 95 E CA 1.396 57.800 56.400 0.006 0.000 0.804 95 E CB -0.149 29.537 29.700 -0.024 0.000 0.745 95 E HN 0.441 nan 8.360 nan 0.000 0.458 96 K N 1.268 121.731 120.400 0.105 0.000 2.057 96 K HA -0.191 4.131 4.320 0.003 0.000 0.207 96 K C 1.790 178.495 176.600 0.174 0.000 1.049 96 K CA 1.240 57.598 56.287 0.118 0.000 0.931 96 K CB -0.566 32.005 32.500 0.118 0.000 0.714 96 K HN 0.122 nan 8.250 nan 0.000 0.440 97 F N 0.657 120.665 119.950 0.098 0.000 2.216 97 F HA 0.018 4.547 4.527 0.003 0.000 0.300 97 F C 1.800 177.687 175.800 0.146 0.000 1.085 97 F CA 1.434 59.527 58.000 0.155 0.000 1.326 97 F CB -0.521 38.636 39.000 0.261 0.000 1.027 97 F HN 0.100 nan 8.300 nan 0.000 0.497 98 A N -0.063 122.893 122.820 0.226 0.000 2.014 98 A HA -0.039 4.283 4.320 0.003 0.000 0.218 98 A C 2.268 179.865 177.584 0.022 0.000 1.163 98 A CA 1.424 53.504 52.037 0.072 0.000 0.652 98 A CB -1.320 17.699 19.000 0.033 0.000 0.808 98 A HN 0.275 nan 8.150 nan 0.000 0.449 99 V N 1.292 121.218 119.914 0.021 0.000 2.233 99 V HA -0.367 3.755 4.120 0.003 0.000 0.252 99 V C 2.297 178.373 176.094 -0.030 0.000 1.063 99 V CA 2.440 64.740 62.300 -0.001 0.000 1.032 99 V CB -0.989 30.837 31.823 0.004 0.000 0.645 99 V HN 0.586 nan 8.190 nan 0.000 0.446 100 N N -0.800 117.861 118.700 -0.066 0.000 2.244 100 N HA -0.131 4.611 4.740 0.003 0.000 0.183 100 N C 1.708 177.094 175.510 -0.206 0.000 1.016 100 N CA 1.366 54.331 53.050 -0.141 0.000 0.866 100 N CB -0.460 37.907 38.487 -0.199 0.000 0.980 100 N HN 0.665 nan 8.380 nan 0.000 0.430 101 H N 0.088 119.049 119.070 -0.182 0.000 2.462 101 H HA 0.192 4.750 4.556 0.002 0.000 0.292 101 H C 1.951 177.217 175.328 -0.103 0.000 1.049 101 H CA 0.632 56.593 56.048 -0.145 0.000 1.334 101 H CB 0.054 29.733 29.762 -0.138 0.000 1.404 101 H HN 0.174 nan 8.280 nan 0.000 0.544 102 I N -0.299 120.282 120.570 0.019 0.000 2.286 102 I HA -0.215 3.957 4.170 0.003 0.000 0.245 102 I C 1.909 178.016 176.117 -0.018 0.000 1.104 102 I CA 1.235 62.535 61.300 0.000 0.000 1.397 102 I CB -0.213 37.786 38.000 -0.003 0.000 1.072 102 I HN 0.234 nan 8.210 nan 0.000 0.417 103 T N 0.650 115.182 114.554 -0.037 0.000 2.833 103 T HA -0.133 4.219 4.350 0.003 0.000 0.269 103 T C 1.751 176.424 174.700 -0.045 0.000 1.054 103 T CA 1.150 63.226 62.100 -0.039 0.000 1.135 103 T CB -0.232 68.606 68.868 -0.051 0.000 0.869 103 T HN 0.328 nan 8.240 nan 0.000 0.466 104 R N 0.956 121.409 120.500 -0.078 0.000 2.319 104 R HA 0.166 4.507 4.340 0.003 0.000 0.204 104 R C 0.278 176.553 176.300 -0.041 0.000 0.954 104 R CA 0.074 56.124 56.100 -0.082 0.000 1.066 104 R CB -0.023 30.168 30.300 -0.182 0.000 0.991 104 R HN 0.340 nan 8.270 nan 0.000 0.486 105 K N 0.837 121.226 120.400 -0.018 0.000 3.071 105 K HA -0.149 4.173 4.320 0.003 0.000 0.265 105 K C -0.518 176.079 176.600 -0.005 0.000 1.060 105 K CA 0.509 56.807 56.287 0.017 0.000 0.767 105 K CB -1.080 31.459 32.500 0.066 0.000 1.241 105 K HN 0.169 nan 8.250 nan 0.000 0.486 106 I N 2.052 122.586 120.570 -0.059 0.000 2.322 106 I HA 0.020 4.192 4.170 0.003 0.000 0.292 106 I C 1.478 177.615 176.117 0.035 0.000 1.060 106 I CA 0.108 61.361 61.300 -0.078 0.000 1.309 106 I CB 0.526 38.512 38.000 -0.024 0.000 1.415 106 I HN 0.204 nan 8.210 nan 0.000 0.492 107 S N 5.072 120.808 115.700 0.059 0.000 2.624 107 S HA 0.464 4.936 4.470 0.003 0.000 0.263 107 S C 1.318 175.979 174.600 0.102 0.000 1.287 107 S CA -0.088 58.155 58.200 0.072 0.000 0.990 107 S CB 1.478 64.725 63.200 0.078 0.000 0.950 107 S HN 0.664 nan 8.310 nan 0.000 0.561 108 A N 1.097 123.961 122.820 0.073 0.000 1.933 108 A HA 0.167 4.488 4.320 0.003 0.000 0.218 108 A C 2.351 180.015 177.584 0.134 0.000 1.175 108 A CA 1.695 53.781 52.037 0.083 0.000 0.628 108 A CB -1.647 17.373 19.000 0.034 0.000 0.814 108 A HN 1.304 nan 8.150 nan 0.000 0.444 109 A N -0.545 122.339 122.820 0.107 0.000 1.930 109 A HA -0.086 4.236 4.320 0.003 0.000 0.217 109 A C 1.949 179.610 177.584 0.130 0.000 1.175 109 A CA 1.953 54.054 52.037 0.106 0.000 0.627 109 A CB -0.390 18.660 19.000 0.084 0.000 0.815 109 A HN 0.533 nan 8.150 nan 0.000 0.443 110 E N -0.886 119.403 120.200 0.147 0.000 2.047 110 E HA -0.137 4.215 4.350 0.003 0.000 0.191 110 E C 1.612 178.313 176.600 0.168 0.000 0.987 110 E CA 1.248 57.743 56.400 0.158 0.000 0.799 110 E CB -0.397 29.388 29.700 0.142 0.000 0.752 110 E HN 0.548 nan 8.360 nan 0.000 0.449 111 F N 0.164 120.147 119.950 0.055 0.000 2.171 111 F HA 0.007 4.537 4.527 0.004 0.000 0.300 111 F C 1.989 177.826 175.800 0.062 0.000 1.090 111 F CA 1.643 59.680 58.000 0.063 0.000 1.293 111 F CB -0.402 38.625 39.000 0.044 0.000 1.013 111 F HN 0.145 nan 8.300 nan 0.000 0.486 112 G N -0.205 108.723 108.800 0.215 0.000 2.586 112 G HA2 -0.234 3.728 3.960 0.003 0.000 0.215 112 G HA3 -0.234 3.728 3.960 0.003 0.000 0.215 112 G C 1.570 176.496 174.900 0.043 0.000 1.128 112 G CA 0.375 45.552 45.100 0.128 0.000 0.774 112 G HN 0.333 nan 8.290 nan 0.000 0.543 113 K N -0.528 119.884 120.400 0.020 0.000 2.504 113 K HA 0.104 4.426 4.320 0.003 0.000 0.195 113 K C 1.833 178.405 176.600 -0.047 0.000 1.036 113 K CA -0.014 56.278 56.287 0.008 0.000 0.984 113 K CB 0.060 32.586 32.500 0.043 0.000 0.788 113 K HN 0.314 nan 8.250 nan 0.000 0.488 114 I N 1.680 122.177 120.570 -0.121 0.000 2.928 114 I HA -0.146 4.026 4.170 0.003 0.000 0.266 114 I C 1.104 177.167 176.117 -0.091 0.000 1.234 114 I CA 1.052 62.256 61.300 -0.159 0.000 1.483 114 I CB -0.246 37.571 38.000 -0.305 0.000 1.097 114 I HN 0.143 nan 8.210 nan 0.000 0.455 115 N N 0.092 118.770 118.700 -0.038 0.000 2.104 115 N HA -0.161 4.581 4.740 0.003 0.000 0.190 115 N C 1.934 177.438 175.510 -0.010 0.000 1.024 115 N CA 1.090 54.142 53.050 0.004 0.000 0.853 115 N CB -0.393 38.117 38.487 0.038 0.000 1.008 115 N HN 0.510 nan 8.380 nan 0.000 0.424 116 G N 1.797 110.588 108.800 -0.015 0.000 2.480 116 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 116 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 116 G C -0.815 174.062 174.900 -0.039 0.000 1.200 116 G CA 0.637 45.727 45.100 -0.015 0.000 0.782 116 G HN 0.270 nan 8.290 nan 0.000 0.554 117 P HA -0.053 nan 4.420 nan 0.000 0.216 117 P C 1.897 179.131 177.300 -0.109 0.000 1.150 117 P CA 0.797 63.842 63.100 -0.092 0.000 0.837 117 P CB -0.045 31.579 31.700 -0.126 0.000 0.786 118 I N -0.555 119.943 120.570 -0.120 0.000 2.252 118 I HA -0.238 3.933 4.170 0.003 0.000 0.245 118 I C 2.459 178.492 176.117 -0.141 0.000 1.102 118 I CA 1.403 62.595 61.300 -0.180 0.000 1.385 118 I CB -0.446 37.443 38.000 -0.186 0.000 1.064 118 I HN -0.052 nan 8.210 nan 0.000 0.414 119 K N 1.562 121.926 120.400 -0.060 0.000 2.097 119 K HA -0.199 4.123 4.320 0.003 0.000 0.206 119 K C 2.070 178.662 176.600 -0.012 0.000 1.049 119 K CA 1.464 57.745 56.287 -0.010 0.000 0.933 119 K CB 0.074 32.586 32.500 0.020 0.000 0.717 119 K HN 0.218 nan 8.250 nan 0.000 0.442 120 K N 0.106 120.487 120.400 -0.031 0.000 2.103 120 K HA -0.059 4.262 4.320 0.003 0.000 0.204 120 K C 2.000 178.577 176.600 -0.039 0.000 1.052 120 K CA 1.172 57.443 56.287 -0.027 0.000 0.945 120 K CB 0.073 32.554 32.500 -0.032 0.000 0.722 120 K HN -0.018 nan 8.250 nan 0.000 0.443 121 V N 1.599 121.469 119.914 -0.073 0.000 2.358 121 V HA -0.222 3.900 4.120 0.003 0.000 0.246 121 V C 2.161 178.220 176.094 -0.059 0.000 1.047 121 V CA 1.294 63.542 62.300 -0.087 0.000 1.035 121 V CB -0.359 31.378 31.823 -0.142 0.000 0.658 121 V HN 0.203 nan 8.190 nan 0.000 0.452 122 L N 0.554 121.741 121.223 -0.060 0.000 2.017 122 L HA -0.110 4.232 4.340 0.003 0.000 0.208 122 L C 2.671 179.617 176.870 0.127 0.000 1.073 122 L CA 2.389 57.251 54.840 0.036 0.000 0.745 122 L CB -1.702 40.376 42.059 0.032 0.000 0.894 122 L HN 0.325 nan 8.230 nan 0.000 0.432 123 A N -0.668 122.194 122.820 0.070 0.000 1.940 123 A HA -0.222 4.099 4.320 0.003 0.000 0.219 123 A C 2.440 180.033 177.584 0.014 0.000 1.176 123 A CA 2.021 54.089 52.037 0.052 0.000 0.631 123 A CB -0.847 18.174 19.000 0.034 0.000 0.814 123 A HN 0.579 nan 8.150 nan 0.000 0.446 124 S N -1.096 114.606 115.700 0.002 0.000 2.474 124 S HA -0.038 4.434 4.470 0.003 0.000 0.235 124 S C 1.184 175.770 174.600 -0.024 0.000 0.997 124 S CA 1.164 59.354 58.200 -0.017 0.000 0.949 124 S CB -0.047 63.137 63.200 -0.026 0.000 0.766 124 S HN 0.397 nan 8.310 nan 0.000 0.517 125 K N 1.354 121.756 120.400 0.003 0.000 2.455 125 K HA 0.288 4.610 4.320 0.003 0.000 0.206 125 K C 0.126 176.605 176.600 -0.202 0.000 1.027 125 K CA -0.210 56.067 56.287 -0.017 0.000 1.113 125 K CB -0.315 32.267 32.500 0.137 0.000 0.850 125 K HN 0.341 nan 8.250 nan 0.000 0.503 126 N N 0.574 119.168 118.700 -0.177 0.000 2.818 126 N HA -0.183 4.559 4.740 0.003 0.000 0.250 126 N C -1.349 173.910 175.510 -0.418 0.000 1.108 126 N CA 0.475 53.359 53.050 -0.277 0.000 0.745 126 N CB -1.134 37.154 38.487 -0.333 0.000 1.104 126 N HN 0.067 nan 8.380 nan 0.000 0.557 127 F N 0.696 120.608 119.950 -0.062 0.000 2.402 127 F HA 0.541 5.070 4.527 0.004 0.000 0.355 127 F C 1.476 177.352 175.800 0.128 0.000 1.123 127 F CA -0.055 57.912 58.000 -0.055 0.000 1.021 127 F CB 1.390 40.252 39.000 -0.230 0.000 1.160 127 F HN -0.038 nan 8.300 nan 0.000 0.451 128 G N 1.885 110.930 108.800 0.408 0.000 2.508 128 G HA2 0.093 4.055 3.960 0.003 0.000 0.278 128 G HA3 0.093 4.055 3.960 0.003 0.000 0.278 128 G C 0.401 175.469 174.900 0.281 0.000 1.389 128 G CA -0.394 44.872 45.100 0.278 0.000 1.050 128 G HN 0.544 nan 8.290 nan 0.000 0.522 129 D N -0.709 119.788 120.400 0.161 0.000 2.172 129 D HA -0.161 4.481 4.640 0.003 0.000 0.196 129 D C 2.145 178.500 176.300 0.092 0.000 0.999 129 D CA 1.374 55.443 54.000 0.114 0.000 0.856 129 D CB 0.030 40.871 40.800 0.068 0.000 0.934 129 D HN 0.508 nan 8.370 nan 0.000 0.453 130 K N -0.445 119.980 120.400 0.041 0.000 2.089 130 K HA -0.230 4.092 4.320 0.003 0.000 0.210 130 K C 1.669 178.159 176.600 -0.185 0.000 1.048 130 K CA 1.320 57.532 56.287 -0.125 0.000 0.926 130 K CB -0.179 32.160 32.500 -0.269 0.000 0.714 130 K HN 0.269 nan 8.250 nan 0.000 0.448 131 Y N -0.234 120.166 120.300 0.166 0.000 2.314 131 Y HA 0.101 4.653 4.550 0.003 0.000 0.294 131 Y C 2.363 178.429 175.900 0.276 0.000 1.119 131 Y CA 0.711 58.942 58.100 0.217 0.000 1.179 131 Y CB -0.303 38.303 38.460 0.242 0.000 1.025 131 Y HN 0.156 nan 8.280 nan 0.000 0.541 132 A N 0.621 123.635 122.820 0.325 0.000 1.933 132 A HA -0.237 4.085 4.320 0.003 0.000 0.218 132 A C 1.880 179.587 177.584 0.206 0.000 1.175 132 A CA 2.099 54.280 52.037 0.240 0.000 0.628 132 A CB -0.954 18.136 19.000 0.151 0.000 0.814 132 A HN 0.606 nan 8.150 nan 0.000 0.444 133 N N -0.027 118.754 118.700 0.135 0.000 2.188 133 N HA -0.035 4.707 4.740 0.003 0.000 0.184 133 N C 1.960 177.508 175.510 0.064 0.000 1.018 133 N CA 0.861 53.957 53.050 0.078 0.000 0.858 133 N CB -0.229 38.276 38.487 0.031 0.000 0.989 133 N HN 0.500 nan 8.380 nan 0.000 0.426 134 A N 0.521 123.377 122.820 0.060 0.000 1.902 134 A HA -0.135 4.187 4.320 0.003 0.000 0.217 134 A C 1.600 179.149 177.584 -0.060 0.000 1.181 134 A CA 1.055 53.073 52.037 -0.031 0.000 0.623 134 A CB -0.900 18.059 19.000 -0.067 0.000 0.818 134 A HN 0.424 nan 8.150 nan 0.000 0.443 135 W N -0.416 120.890 121.300 0.010 0.000 2.436 135 W HA 0.110 4.772 4.660 0.002 0.000 0.284 135 W C 2.658 179.172 176.519 -0.009 0.000 1.225 135 W CA 1.081 58.427 57.345 0.002 0.000 1.271 135 W CB -0.085 29.388 29.460 0.022 0.000 1.114 135 W HN 0.378 nan 8.180 nan 0.000 0.559 136 A N 0.236 123.175 122.820 0.198 0.000 1.969 136 A HA -0.171 4.151 4.320 0.003 0.000 0.218 136 A C 2.036 179.648 177.584 0.047 0.000 1.169 136 A CA 1.305 53.412 52.037 0.117 0.000 0.635 136 A CB -0.421 18.632 19.000 0.088 0.000 0.810 136 A HN 0.105 nan 8.150 nan 0.000 0.445 137 K N -0.738 119.662 120.400 0.000 0.000 2.026 137 K HA -0.111 4.211 4.320 0.003 0.000 0.208 137 K C 1.930 178.469 176.600 -0.101 0.000 1.048 137 K CA 1.294 57.547 56.287 -0.057 0.000 0.929 137 K CB -0.612 31.837 32.500 -0.086 0.000 0.713 137 K HN 0.451 nan 8.250 nan 0.000 0.439 138 L N 1.331 122.473 121.223 -0.136 0.000 2.017 138 L HA -0.131 4.210 4.340 0.003 0.000 0.208 138 L C 2.155 178.929 176.870 -0.160 0.000 1.073 138 L CA 1.395 56.108 54.840 -0.211 0.000 0.745 138 L CB -0.507 41.373 42.059 -0.298 0.000 0.894 138 L HN -0.155 nan 8.230 nan 0.000 0.432 139 V N 0.277 120.186 119.914 -0.008 0.000 2.469 139 V HA -0.302 3.820 4.120 0.003 0.000 0.251 139 V C 2.803 178.906 176.094 0.015 0.000 1.064 139 V CA 1.540 63.893 62.300 0.089 0.000 1.066 139 V CB -1.437 30.502 31.823 0.195 0.000 0.667 139 V HN 0.621 nan 8.190 nan 0.000 0.461 140 A N -0.234 122.572 122.820 -0.023 0.000 1.972 140 A HA -0.136 4.186 4.320 0.003 0.000 0.219 140 A C 2.361 179.875 177.584 -0.117 0.000 1.169 140 A CA 1.860 53.870 52.037 -0.046 0.000 0.635 140 A CB -0.535 18.442 19.000 -0.039 0.000 0.810 140 A HN 0.373 nan 8.150 nan 0.000 0.446 141 V N -0.402 119.403 119.914 -0.181 0.000 2.343 141 V HA -0.216 3.906 4.120 0.003 0.000 0.247 141 V C 2.524 178.438 176.094 -0.300 0.000 1.051 141 V CA 1.965 64.117 62.300 -0.248 0.000 1.036 141 V CB -0.753 30.878 31.823 -0.320 0.000 0.654 141 V HN 0.385 nan 8.190 nan 0.000 0.451 142 V N -0.471 119.226 119.914 -0.361 0.000 2.379 142 V HA -0.274 3.848 4.120 0.003 0.000 0.245 142 V C 2.435 178.302 176.094 -0.378 0.000 1.044 142 V CA 1.787 63.815 62.300 -0.454 0.000 1.036 142 V CB -0.763 30.667 31.823 -0.656 0.000 0.664 142 V HN 0.553 nan 8.190 nan 0.000 0.453 143 Q N 0.147 119.791 119.800 -0.260 0.000 2.135 143 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 143 Q C 2.326 178.254 176.000 -0.120 0.000 0.981 143 Q CA 1.742 57.455 55.803 -0.151 0.000 0.856 143 Q CB -0.410 28.314 28.738 -0.024 0.000 0.902 143 Q HN 0.678 nan 8.270 nan 0.000 0.425 144 A N 0.482 123.226 122.820 -0.127 0.000 2.121 144 A HA 0.045 4.367 4.320 0.003 0.000 0.218 144 A C 2.010 179.531 177.584 -0.105 0.000 1.154 144 A CA 1.274 53.252 52.037 -0.099 0.000 0.679 144 A CB -0.237 18.702 19.000 -0.103 0.000 0.795 144 A HN 0.356 nan 8.150 nan 0.000 0.458 145 A N -1.055 121.679 122.820 -0.145 0.000 2.267 145 A HA 0.527 4.849 4.320 0.003 0.000 0.213 145 A C 0.927 178.455 177.584 -0.092 0.000 1.192 145 A CA -0.166 51.797 52.037 -0.123 0.000 0.851 145 A CB -0.107 18.802 19.000 -0.151 0.000 0.881 145 A HN 0.404 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.160 121.223 -0.105 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 146 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502