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 2z85_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALFTTLF 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 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.292 63.200 0.154 0.000 0.593 3 V N 1.292 121.175 119.914 -0.052 0.000 2.490 3 V HA -0.071 4.051 4.120 0.003 0.000 0.250 3 V C 1.672 177.606 176.094 -0.266 0.000 1.061 3 V CA 1.757 63.924 62.300 -0.223 0.000 1.064 3 V CB -1.134 30.465 31.823 -0.373 0.000 0.670 3 V HN 0.840 nan 8.190 nan 0.000 0.461 4 Y N 0.333 120.600 120.300 -0.056 0.000 2.242 4 Y HA -0.099 4.452 4.550 0.001 0.000 0.291 4 Y C 2.518 178.387 175.900 -0.052 0.000 1.137 4 Y CA 1.600 59.668 58.100 -0.052 0.000 1.181 4 Y CB -0.481 37.955 38.460 -0.040 0.000 0.989 4 Y HN 0.319 nan 8.280 nan 0.000 0.527 5 D N -0.231 120.230 120.400 0.102 0.000 2.149 5 D HA -0.083 4.559 4.640 0.003 0.000 0.201 5 D C 2.270 178.563 176.300 -0.011 0.000 0.972 5 D CA 1.249 55.272 54.000 0.039 0.000 0.835 5 D CB -0.339 40.480 40.800 0.032 0.000 0.966 5 D HN 0.332 nan 8.370 nan 0.000 0.476 6 A N 1.252 124.049 122.820 -0.039 0.000 1.933 6 A HA -0.027 4.295 4.320 0.003 0.000 0.218 6 A C 2.303 179.830 177.584 -0.095 0.000 1.175 6 A CA 1.907 53.901 52.037 -0.071 0.000 0.628 6 A CB -0.529 18.415 19.000 -0.095 0.000 0.814 6 A HN 0.224 nan 8.150 nan 0.000 0.444 7 A N -0.279 122.474 122.820 -0.111 0.000 2.015 7 A HA 0.238 4.559 4.320 0.003 0.000 0.219 7 A C 2.312 179.845 177.584 -0.085 0.000 1.163 7 A CA 1.655 53.616 52.037 -0.126 0.000 0.646 7 A CB -0.729 18.184 19.000 -0.145 0.000 0.806 7 A HN 1.033 nan 8.150 nan 0.000 0.448 8 A N -1.007 121.782 122.820 -0.052 0.000 2.168 8 A HA -0.046 4.276 4.320 0.003 0.000 0.215 8 A C 1.822 179.378 177.584 -0.046 0.000 1.152 8 A CA 1.025 53.039 52.037 -0.037 0.000 0.716 8 A CB -0.239 18.753 19.000 -0.014 0.000 0.794 8 A HN 0.490 nan 8.150 nan 0.000 0.465 9 Q N -0.322 119.444 119.800 -0.057 0.000 2.451 9 Q HA 0.126 4.468 4.340 0.003 0.000 0.206 9 Q C 0.131 176.088 176.000 -0.073 0.000 0.947 9 Q CA 0.353 56.121 55.803 -0.057 0.000 0.937 9 Q CB -0.208 28.497 28.738 -0.056 0.000 1.025 9 Q HN 0.624 nan 8.270 nan 0.000 0.511 10 L N 3.173 124.343 121.223 -0.088 0.000 2.395 10 L HA 0.095 4.437 4.340 0.003 0.000 0.268 10 L C 0.759 177.578 176.870 -0.085 0.000 1.223 10 L CA -0.370 54.406 54.840 -0.105 0.000 1.093 10 L CB -0.488 41.491 42.059 -0.132 0.000 1.349 10 L HN 0.043 nan 8.230 nan 0.000 0.427 11 T N -1.802 112.707 114.554 -0.074 0.000 2.726 11 T HA 0.273 4.625 4.350 0.003 0.000 0.294 11 T C 1.513 176.176 174.700 -0.061 0.000 1.013 11 T CA -0.040 62.024 62.100 -0.059 0.000 0.996 11 T CB 1.489 70.327 68.868 -0.051 0.000 1.016 11 T HN 0.423 nan 8.240 nan 0.000 0.529 12 A N 0.796 123.588 122.820 -0.047 0.000 1.873 12 A HA -0.154 4.168 4.320 0.003 0.000 0.218 12 A C 2.113 179.670 177.584 -0.045 0.000 1.193 12 A CA 1.970 53.982 52.037 -0.042 0.000 0.629 12 A CB -1.137 17.846 19.000 -0.029 0.000 0.826 12 A HN 0.934 nan 8.150 nan 0.000 0.447 13 D N -0.575 119.797 120.400 -0.046 0.000 2.224 13 D HA -0.052 4.590 4.640 0.003 0.000 0.205 13 D C 2.067 178.323 176.300 -0.072 0.000 0.965 13 D CA 1.208 55.178 54.000 -0.049 0.000 0.852 13 D CB -0.164 40.607 40.800 -0.049 0.000 0.947 13 D HN 0.249 nan 8.370 nan 0.000 0.494 14 V N 1.483 121.345 119.914 -0.087 0.000 2.358 14 V HA -0.218 3.904 4.120 0.003 0.000 0.246 14 V C 2.383 178.394 176.094 -0.137 0.000 1.047 14 V CA 1.449 63.678 62.300 -0.118 0.000 1.035 14 V CB -0.285 31.466 31.823 -0.120 0.000 0.658 14 V HN 0.147 nan 8.190 nan 0.000 0.452 15 K N 0.198 120.527 120.400 -0.118 0.000 2.057 15 K HA -0.242 4.080 4.320 0.003 0.000 0.207 15 K C 2.253 178.803 176.600 -0.083 0.000 1.049 15 K CA 1.570 57.784 56.287 -0.122 0.000 0.931 15 K CB -0.239 32.205 32.500 -0.094 0.000 0.714 15 K HN 0.212 nan 8.250 nan 0.000 0.440 16 K N 1.790 122.163 120.400 -0.045 0.000 2.057 16 K HA -0.157 4.164 4.320 0.003 0.000 0.207 16 K C 1.454 178.081 176.600 0.045 0.000 1.049 16 K CA 1.825 58.114 56.287 0.003 0.000 0.931 16 K CB -0.255 32.252 32.500 0.011 0.000 0.714 16 K HN 0.032 nan 8.250 nan 0.000 0.440 17 D N 0.152 120.563 120.400 0.019 0.000 2.178 17 D HA -0.111 4.530 4.640 0.003 0.000 0.202 17 D C 1.905 178.298 176.300 0.154 0.000 0.974 17 D CA 0.880 54.948 54.000 0.114 0.000 0.841 17 D CB -0.024 40.707 40.800 -0.115 0.000 0.953 17 D HN 0.217 nan 8.370 nan 0.000 0.478 18 L N 0.327 121.509 121.223 -0.069 0.000 2.027 18 L HA -0.111 4.231 4.340 0.003 0.000 0.206 18 L C 2.620 179.494 176.870 0.008 0.000 1.074 18 L CA 1.075 55.770 54.840 -0.242 0.000 0.745 18 L CB -0.161 41.589 42.059 -0.515 0.000 0.898 18 L HN -0.068 nan 8.230 nan 0.000 0.433 19 R N -0.163 120.354 120.500 0.029 0.000 2.073 19 R HA -0.152 4.190 4.340 0.003 0.000 0.234 19 R C 1.940 178.340 176.300 0.167 0.000 1.134 19 R CA 1.537 57.708 56.100 0.117 0.000 0.952 19 R CB -0.406 29.937 30.300 0.072 0.000 0.850 19 R HN 0.350 nan 8.270 nan 0.000 0.433 20 D N 0.221 120.713 120.400 0.153 0.000 2.117 20 D HA -0.129 4.512 4.640 0.003 0.000 0.197 20 D C 2.051 178.372 176.300 0.035 0.000 0.987 20 D CA 1.912 56.006 54.000 0.156 0.000 0.829 20 D CB -0.196 40.758 40.800 0.256 0.000 0.961 20 D HN 0.242 nan 8.370 nan 0.000 0.460 21 S N -0.537 115.097 115.700 -0.111 0.000 2.414 21 S HA -0.118 4.354 4.470 0.003 0.000 0.227 21 S C 2.007 176.496 174.600 -0.186 0.000 1.022 21 S CA 0.137 57.923 58.200 -0.689 0.000 0.958 21 S CB -0.865 61.932 63.200 -0.673 0.000 0.797 21 S HN 0.493 nan 8.310 nan 0.000 0.493 22 W N 2.928 124.234 121.300 0.009 0.000 2.425 22 W HA -0.014 4.648 4.660 0.004 0.000 0.277 22 W C 2.015 178.533 176.519 -0.002 0.000 1.231 22 W CA 1.356 58.749 57.345 0.081 0.000 1.248 22 W CB -0.153 29.408 29.460 0.169 0.000 1.117 22 W HN 0.381 nan 8.180 nan 0.000 0.568 23 K N 0.385 120.779 120.400 -0.011 0.000 2.103 23 K HA -0.202 4.120 4.320 0.003 0.000 0.207 23 K C 1.673 178.166 176.600 -0.178 0.000 1.048 23 K CA 1.854 58.090 56.287 -0.085 0.000 0.930 23 K CB -0.190 32.326 32.500 0.027 0.000 0.716 23 K HN 0.064 nan 8.250 nan 0.000 0.444 24 V N 1.105 120.935 119.914 -0.140 0.000 2.374 24 V HA -0.166 3.956 4.120 0.003 0.000 0.241 24 V C 2.271 178.217 176.094 -0.246 0.000 1.034 24 V CA 0.858 63.097 62.300 -0.101 0.000 1.037 24 V CB -0.213 31.695 31.823 0.142 0.000 0.682 24 V HN 0.254 nan 8.190 nan 0.000 0.463 25 I N 1.601 121.968 120.570 -0.338 0.000 2.226 25 I HA -0.147 4.025 4.170 0.003 0.000 0.245 25 I C 2.474 178.148 176.117 -0.738 0.000 1.100 25 I CA 2.124 63.164 61.300 -0.434 0.000 1.374 25 I CB -1.812 35.961 38.000 -0.378 0.000 1.057 25 I HN 0.421 nan 8.210 nan 0.000 0.413 26 G N 0.309 108.315 108.800 -1.325 0.000 2.848 26 G HA2 -0.108 3.853 3.960 0.003 0.000 0.208 26 G HA3 -0.108 3.853 3.960 0.003 0.000 0.208 26 G C 1.643 176.099 174.900 -0.739 0.000 1.152 26 G CA 0.818 44.948 45.100 -1.616 0.000 0.789 26 G HN 0.537 nan 8.290 nan 0.000 0.531 27 S N -0.696 114.702 115.700 -0.504 0.000 2.453 27 S HA -0.020 4.452 4.470 0.003 0.000 0.231 27 S C 0.774 175.245 174.600 -0.215 0.000 1.005 27 S CA 0.851 58.881 58.200 -0.283 0.000 0.949 27 S CB 0.262 63.342 63.200 -0.199 0.000 0.774 27 S HN 0.171 nan 8.310 nan 0.000 0.510 28 D N 0.580 120.836 120.400 -0.240 0.000 2.443 28 D HA 0.359 5.001 4.640 0.003 0.000 0.281 28 D C 0.531 176.721 176.300 -0.184 0.000 1.210 28 D CA -0.412 53.489 54.000 -0.166 0.000 0.875 28 D CB 0.657 41.381 40.800 -0.127 0.000 1.125 28 D HN 0.103 nan 8.370 nan 0.000 0.503 29 K N 0.965 121.251 120.400 -0.191 0.000 2.097 29 K HA -0.152 4.170 4.320 0.003 0.000 0.206 29 K C 1.739 178.277 176.600 -0.102 0.000 1.049 29 K CA 0.896 57.073 56.287 -0.183 0.000 0.933 29 K CB 0.381 32.747 32.500 -0.223 0.000 0.717 29 K HN 0.190 nan 8.250 nan 0.000 0.442 30 K N 0.558 120.923 120.400 -0.059 0.000 2.001 30 K HA -0.113 4.209 4.320 0.003 0.000 0.208 30 K C 2.218 178.795 176.600 -0.038 0.000 1.048 30 K CA 1.565 57.835 56.287 -0.029 0.000 0.932 30 K CB -0.289 32.207 32.500 -0.007 0.000 0.715 30 K HN 0.189 nan 8.250 nan 0.000 0.437 31 G N 0.559 109.329 108.800 -0.050 0.000 2.433 31 G HA2 -0.269 3.693 3.960 0.003 0.000 0.216 31 G HA3 -0.269 3.693 3.960 0.003 0.000 0.216 31 G C 1.098 175.962 174.900 -0.060 0.000 1.186 31 G CA 1.198 46.269 45.100 -0.048 0.000 0.779 31 G HN 0.439 nan 8.290 nan 0.000 0.543 32 N N 0.378 119.023 118.700 -0.092 0.000 2.331 32 N HA 0.013 4.755 4.740 0.003 0.000 0.180 32 N C 2.319 177.774 175.510 -0.092 0.000 1.019 32 N CA 0.524 53.510 53.050 -0.106 0.000 0.881 32 N CB -0.090 38.301 38.487 -0.160 0.000 0.972 32 N HN 0.338 nan 8.380 nan 0.000 0.435 33 G N 0.707 109.455 108.800 -0.087 0.000 2.402 33 G HA2 -0.170 3.792 3.960 0.003 0.000 0.216 33 G HA3 -0.170 3.792 3.960 0.003 0.000 0.216 33 G C 1.547 176.422 174.900 -0.042 0.000 1.162 33 G CA 0.459 45.510 45.100 -0.081 0.000 0.777 33 G HN 0.102 nan 8.290 nan 0.000 0.539 34 V N 1.451 121.356 119.914 -0.015 0.000 2.427 34 V HA -0.068 4.054 4.120 0.003 0.000 0.248 34 V C 3.278 179.394 176.094 0.037 0.000 1.051 34 V CA 1.847 64.170 62.300 0.039 0.000 1.048 34 V CB -0.619 31.226 31.823 0.036 0.000 0.666 34 V HN 0.464 nan 8.190 nan 0.000 0.456 35 A N -0.193 122.624 122.820 -0.005 0.000 1.898 35 A HA -0.176 4.145 4.320 0.003 0.000 0.216 35 A C 2.151 179.717 177.584 -0.029 0.000 1.181 35 A CA 1.917 53.943 52.037 -0.019 0.000 0.620 35 A CB -0.536 18.441 19.000 -0.038 0.000 0.819 35 A HN 0.432 nan 8.150 nan 0.000 0.442 36 L N -1.795 119.407 121.223 -0.036 0.000 1.989 36 L HA -0.108 4.234 4.340 0.003 0.000 0.211 36 L C 2.197 179.053 176.870 -0.022 0.000 1.071 36 L CA 2.081 56.893 54.840 -0.048 0.000 0.749 36 L CB -0.732 41.288 42.059 -0.064 0.000 0.890 36 L HN 0.385 nan 8.230 nan 0.000 0.431 37 F N 0.288 120.102 119.950 -0.226 0.000 2.084 37 F HA -0.194 4.335 4.527 0.004 0.000 0.296 37 F C 2.743 178.258 175.800 -0.474 0.000 1.111 37 F CA 1.890 59.651 58.000 -0.399 0.000 1.224 37 F CB -1.058 37.751 39.000 -0.320 0.000 0.991 37 F HN 0.342 nan 8.300 nan 0.000 0.471 38 T N -3.464 111.011 114.554 -0.132 0.000 2.803 38 T HA -0.188 4.164 4.350 0.003 0.000 0.269 38 T C 1.906 176.536 174.700 -0.116 0.000 1.052 38 T CA 1.888 63.932 62.100 -0.095 0.000 1.136 38 T CB -1.151 67.730 68.868 0.020 0.000 0.864 38 T HN 0.228 nan 8.240 nan 0.000 0.467 39 T N 2.003 116.486 114.554 -0.119 0.000 2.821 39 T HA 0.093 4.445 4.350 0.003 0.000 0.267 39 T C 1.759 176.383 174.700 -0.126 0.000 1.046 39 T CA 1.004 63.051 62.100 -0.089 0.000 1.139 39 T CB -0.463 68.364 68.868 -0.070 0.000 0.871 39 T HN 0.265 nan 8.240 nan 0.000 0.454 40 L N 0.705 121.776 121.223 -0.254 0.000 2.017 40 L HA -0.012 4.329 4.340 0.003 0.000 0.208 40 L C 1.815 178.573 176.870 -0.186 0.000 1.073 40 L CA 1.867 56.539 54.840 -0.280 0.000 0.745 40 L CB -0.833 40.943 42.059 -0.472 0.000 0.894 40 L HN 0.133 nan 8.230 nan 0.000 0.432 41 F N -0.076 119.726 119.950 -0.246 0.000 2.293 41 F HA 0.015 4.544 4.527 0.002 0.000 0.300 41 F C 2.497 178.230 175.800 -0.111 0.000 1.086 41 F CA 0.663 58.539 58.000 -0.206 0.000 1.375 41 F CB -1.591 37.234 39.000 -0.292 0.000 1.045 41 F HN 0.214 nan 8.300 nan 0.000 0.516 42 A N -0.152 122.720 122.820 0.086 0.000 1.897 42 A HA -0.104 4.218 4.320 0.003 0.000 0.215 42 A C 1.865 179.467 177.584 0.031 0.000 1.181 42 A CA 1.736 53.800 52.037 0.045 0.000 0.620 42 A CB -0.576 18.436 19.000 0.019 0.000 0.821 42 A HN 0.214 nan 8.150 nan 0.000 0.443 43 D N -0.378 120.033 120.400 0.019 0.000 2.305 43 D HA 0.024 4.666 4.640 0.003 0.000 0.206 43 D C -0.331 175.990 176.300 0.035 0.000 0.974 43 D CA 0.714 54.725 54.000 0.018 0.000 0.871 43 D CB -0.158 40.644 40.800 0.004 0.000 0.947 43 D HN 0.467 nan 8.370 nan 0.000 0.516 44 N N 0.369 119.102 118.700 0.056 0.000 2.752 44 N HA 0.129 4.871 4.740 0.003 0.000 0.260 44 N C 0.454 176.038 175.510 0.123 0.000 1.562 44 N CA -0.117 52.983 53.050 0.083 0.000 0.788 44 N CB 1.179 39.720 38.487 0.090 0.000 1.192 44 N HN -0.116 nan 8.380 nan 0.000 0.503 45 Q N 0.617 120.468 119.800 0.086 0.000 2.297 45 Q HA -0.222 4.120 4.340 0.003 0.000 0.208 45 Q C 1.603 177.639 176.000 0.061 0.000 0.981 45 Q CA 1.115 56.956 55.803 0.064 0.000 0.876 45 Q CB 0.098 28.847 28.738 0.019 0.000 0.921 45 Q HN 0.637 nan 8.270 nan 0.000 0.446 46 E N 0.533 120.777 120.200 0.074 0.000 2.265 46 E HA -0.177 4.175 4.350 0.003 0.000 0.196 46 E C 1.584 178.247 176.600 0.105 0.000 0.996 46 E CA 1.710 58.146 56.400 0.060 0.000 0.832 46 E CB -0.372 29.367 29.700 0.066 0.000 0.756 46 E HN 0.398 nan 8.360 nan 0.000 0.491 47 T N -1.117 113.579 114.554 0.236 0.000 3.088 47 T HA 0.124 4.476 4.350 0.003 0.000 0.259 47 T C 2.082 177.083 174.700 0.503 0.000 1.122 47 T CA 0.220 62.596 62.100 0.459 0.000 1.095 47 T CB -0.448 68.742 68.868 0.537 0.000 0.930 47 T HN 0.139 nan 8.240 nan 0.000 0.508 48 I N 1.814 122.506 120.570 0.203 0.000 2.335 48 I HA -0.049 4.123 4.170 0.003 0.000 0.251 48 I C 2.936 179.073 176.117 0.033 0.000 1.129 48 I CA 1.226 62.489 61.300 -0.062 0.000 1.402 48 I CB -0.828 36.982 38.000 -0.317 0.000 1.069 48 I HN 0.438 nan 8.210 nan 0.000 0.424 49 G N 0.233 109.000 108.800 -0.055 0.000 2.462 49 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 49 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 49 G C 1.328 176.118 174.900 -0.182 0.000 1.121 49 G CA 0.609 45.611 45.100 -0.164 0.000 0.758 49 G HN 0.349 nan 8.290 nan 0.000 0.559 50 Y N -0.784 119.479 120.300 -0.062 0.000 2.561 50 Y HA 0.228 4.779 4.550 0.003 0.000 0.291 50 Y C 0.973 176.564 175.900 -0.514 0.000 1.141 50 Y CA -0.001 57.914 58.100 -0.309 0.000 1.303 50 Y CB -0.003 38.178 38.460 -0.465 0.000 1.015 50 Y HN 0.185 nan 8.280 nan 0.000 0.547 51 F N -1.110 118.935 119.950 0.158 0.000 2.923 51 F HA 0.300 4.829 4.527 0.003 0.000 0.314 51 F C 1.465 177.271 175.800 0.009 0.000 1.196 51 F CA -0.727 57.335 58.000 0.104 0.000 1.320 51 F CB 0.137 39.248 39.000 0.185 0.000 0.953 51 F HN -0.281 nan 8.300 nan 0.000 0.505 52 K N 0.888 121.336 120.400 0.080 0.000 2.113 52 K HA -0.172 4.150 4.320 0.003 0.000 0.208 52 K C 2.334 178.964 176.600 0.050 0.000 1.047 52 K CA 1.231 57.538 56.287 0.033 0.000 0.928 52 K CB -0.058 32.439 32.500 -0.004 0.000 0.716 52 K HN 0.193 nan 8.250 nan 0.000 0.446 53 R N -0.119 120.421 120.500 0.067 0.000 2.152 53 R HA -0.105 4.237 4.340 0.003 0.000 0.232 53 R C 1.377 177.729 176.300 0.087 0.000 1.117 53 R CA 0.976 57.114 56.100 0.065 0.000 0.981 53 R CB -0.076 30.260 30.300 0.060 0.000 0.870 53 R HN 0.091 nan 8.270 nan 0.000 0.451 54 L N -0.159 121.144 121.223 0.133 0.000 2.376 54 L HA 0.102 4.444 4.340 0.003 0.000 0.219 54 L C 1.484 178.405 176.870 0.084 0.000 1.133 54 L CA 1.624 56.546 54.840 0.137 0.000 0.816 54 L CB -0.573 41.614 42.059 0.214 0.000 0.933 54 L HN 0.518 nan 8.230 nan 0.000 0.449 55 G N -0.739 108.092 108.800 0.052 0.000 2.488 55 G HA2 -0.314 3.648 3.960 0.003 0.000 0.237 55 G HA3 -0.314 3.648 3.960 0.003 0.000 0.237 55 G C -0.281 174.616 174.900 -0.005 0.000 1.209 55 G CA -0.021 45.093 45.100 0.022 0.000 0.929 55 G HN 0.212 nan 8.290 nan 0.000 0.578 56 D N 1.402 121.799 120.400 -0.005 0.000 2.416 56 D HA 0.360 5.002 4.640 0.003 0.000 0.240 56 D C 1.974 178.265 176.300 -0.016 0.000 1.250 56 D CA 0.555 54.541 54.000 -0.023 0.000 0.967 56 D CB 0.587 41.380 40.800 -0.012 0.000 1.059 56 D HN 1.126 nan 8.370 nan 0.000 0.512 57 V N 1.862 121.737 119.914 -0.064 0.000 3.078 57 V HA -0.132 3.990 4.120 0.003 0.000 0.265 57 V C 1.897 177.995 176.094 0.006 0.000 1.122 57 V CA 1.409 63.688 62.300 -0.036 0.000 1.141 57 V CB -1.011 30.665 31.823 -0.246 0.000 0.735 57 V HN 0.502 nan 8.190 nan 0.000 0.498 58 S N -0.041 115.645 115.700 -0.022 0.000 2.515 58 S HA -0.135 4.337 4.470 0.003 0.000 0.231 58 S C 1.792 176.404 174.600 0.019 0.000 0.987 58 S CA 1.066 59.267 58.200 0.000 0.000 0.936 58 S CB -0.499 62.691 63.200 -0.017 0.000 0.766 58 S HN 0.704 nan 8.310 nan 0.000 0.528 59 Q N 1.131 120.946 119.800 0.024 0.000 2.436 59 Q HA 0.234 4.576 4.340 0.003 0.000 0.209 59 Q C 1.686 177.713 176.000 0.044 0.000 0.965 59 Q CA 0.304 56.125 55.803 0.030 0.000 0.910 59 Q CB -0.519 28.236 28.738 0.029 0.000 0.980 59 Q HN 0.743 nan 8.270 nan 0.000 0.491 60 G N 1.408 110.247 108.800 0.065 0.000 2.622 60 G HA2 -0.472 3.490 3.960 0.003 0.000 0.307 60 G HA3 -0.472 3.490 3.960 0.003 0.000 0.307 60 G C 0.656 175.602 174.900 0.077 0.000 1.226 60 G CA 0.605 45.752 45.100 0.079 0.000 0.997 60 G HN 0.336 nan 8.290 nan 0.000 0.551 61 M N 1.299 120.933 119.600 0.057 0.000 2.195 61 M HA 0.141 4.623 4.480 0.003 0.000 0.260 61 M C 2.679 179.005 176.300 0.045 0.000 1.066 61 M CA 2.825 58.154 55.300 0.048 0.000 1.089 61 M CB -0.673 31.946 32.600 0.032 0.000 1.377 61 M HN 1.248 nan 8.290 nan 0.000 0.411 62 A N -0.420 122.424 122.820 0.040 0.000 2.209 62 A HA -0.017 4.305 4.320 0.003 0.000 0.212 62 A C 1.089 178.698 177.584 0.041 0.000 1.158 62 A CA 0.499 52.557 52.037 0.034 0.000 0.742 62 A CB -0.868 18.148 19.000 0.027 0.000 0.790 62 A HN 0.565 nan 8.150 nan 0.000 0.472 63 N N 0.830 119.563 118.700 0.055 0.000 2.437 63 N HA 0.054 4.795 4.740 0.003 0.000 0.243 63 N C -0.422 175.130 175.510 0.070 0.000 1.041 63 N CA -0.222 52.866 53.050 0.063 0.000 0.940 63 N CB 0.650 39.185 38.487 0.079 0.000 1.133 63 N HN 0.142 nan 8.380 nan 0.000 0.506 64 D N 3.420 123.854 120.400 0.058 0.000 2.123 64 D HA -0.173 4.469 4.640 0.003 0.000 0.196 64 D C 1.145 177.489 176.300 0.073 0.000 0.992 64 D CA 1.489 55.523 54.000 0.057 0.000 0.833 64 D CB 0.435 41.261 40.800 0.044 0.000 0.954 64 D HN 0.617 nan 8.370 nan 0.000 0.455 65 K N 0.360 120.810 120.400 0.084 0.000 2.097 65 K HA -0.045 4.277 4.320 0.003 0.000 0.205 65 K C 2.308 178.996 176.600 0.147 0.000 1.050 65 K CA 0.312 56.663 56.287 0.105 0.000 0.938 65 K CB -0.135 32.426 32.500 0.101 0.000 0.718 65 K HN 0.116 nan 8.250 nan 0.000 0.442 66 L N 1.060 122.379 121.223 0.160 0.000 2.056 66 L HA -0.155 4.187 4.340 0.003 0.000 0.207 66 L C 2.638 179.610 176.870 0.169 0.000 1.078 66 L CA 1.222 56.196 54.840 0.223 0.000 0.749 66 L CB -0.118 42.090 42.059 0.248 0.000 0.901 66 L HN 0.067 nan 8.230 nan 0.000 0.433 67 R N -0.378 120.192 120.500 0.117 0.000 2.075 67 R HA -0.128 4.214 4.340 0.003 0.000 0.232 67 R C 2.161 178.497 176.300 0.060 0.000 1.126 67 R CA 1.416 57.562 56.100 0.076 0.000 0.963 67 R CB -0.591 29.745 30.300 0.060 0.000 0.858 67 R HN 0.536 nan 8.270 nan 0.000 0.435 68 G N -0.708 108.138 108.800 0.076 0.000 2.418 68 G HA2 -0.339 3.623 3.960 0.003 0.000 0.217 68 G HA3 -0.339 3.623 3.960 0.003 0.000 0.217 68 G C 1.244 176.181 174.900 0.061 0.000 1.158 68 G CA 1.281 46.421 45.100 0.066 0.000 0.771 68 G HN 0.494 nan 8.290 nan 0.000 0.545 69 H N 0.844 119.906 119.070 -0.013 0.000 2.357 69 H HA 0.031 4.588 4.556 0.002 0.000 0.301 69 H C 2.713 177.941 175.328 -0.165 0.000 1.082 69 H CA 1.903 57.906 56.048 -0.076 0.000 1.342 69 H CB -0.064 29.633 29.762 -0.109 0.000 1.389 69 H HN 0.274 nan 8.280 nan 0.000 0.511 70 S N -0.072 115.478 115.700 -0.249 0.000 2.368 70 S HA -0.102 4.370 4.470 0.003 0.000 0.225 70 S C 2.278 176.773 174.600 -0.175 0.000 1.030 70 S CA 1.351 59.377 58.200 -0.290 0.000 0.999 70 S CB -0.199 62.941 63.200 -0.101 0.000 0.844 70 S HN 0.403 nan 8.310 nan 0.000 0.459 71 I N 1.373 121.905 120.570 -0.063 0.000 2.202 71 I HA -0.171 4.001 4.170 0.003 0.000 0.242 71 I C 2.470 178.655 176.117 0.113 0.000 1.091 71 I CA 1.151 62.472 61.300 0.035 0.000 1.368 71 I CB -0.780 37.274 38.000 0.090 0.000 1.058 71 I HN 0.262 nan 8.210 nan 0.000 0.410 72 T N 2.059 116.639 114.554 0.044 0.000 2.788 72 T HA -0.141 4.211 4.350 0.003 0.000 0.268 72 T C 1.810 176.530 174.700 0.033 0.000 1.044 72 T CA 1.606 63.755 62.100 0.081 0.000 1.139 72 T CB -0.384 68.484 68.868 -0.001 0.000 0.867 72 T HN 0.341 nan 8.240 nan 0.000 0.454 73 L N -0.740 120.385 121.223 -0.164 0.000 2.201 73 L HA 0.139 4.480 4.340 0.003 0.000 0.212 73 L C 2.047 178.877 176.870 -0.067 0.000 1.105 73 L CA 1.434 56.187 54.840 -0.146 0.000 0.775 73 L CB -1.023 40.834 42.059 -0.338 0.000 0.913 73 L HN 0.048 nan 8.230 nan 0.000 0.440 74 M N -1.240 118.324 119.600 -0.059 0.000 2.394 74 M HA -0.065 4.417 4.480 0.003 0.000 0.264 74 M C 1.985 178.212 176.300 -0.122 0.000 1.073 74 M CA 1.369 56.646 55.300 -0.039 0.000 1.111 74 M CB -1.052 31.490 32.600 -0.097 0.000 1.401 74 M HN 0.352 nan 8.290 nan 0.000 0.448 75 Y N -0.095 120.204 120.300 -0.002 0.000 2.519 75 Y HA 0.099 4.651 4.550 0.004 0.000 0.287 75 Y C 2.405 178.208 175.900 -0.161 0.000 1.128 75 Y CA 0.854 58.937 58.100 -0.028 0.000 1.282 75 Y CB -0.557 37.894 38.460 -0.016 0.000 1.027 75 Y HN 0.237 nan 8.280 nan 0.000 0.551 76 A N -0.119 122.624 122.820 -0.129 0.000 1.898 76 A HA -0.066 4.255 4.320 0.003 0.000 0.214 76 A C 2.094 179.110 177.584 -0.948 0.000 1.183 76 A CA 1.047 52.815 52.037 -0.447 0.000 0.622 76 A CB -0.820 18.028 19.000 -0.253 0.000 0.824 76 A HN 0.427 nan 8.150 nan 0.000 0.444 77 L N -0.861 119.990 121.223 -0.621 0.000 2.083 77 L HA -0.220 4.122 4.340 0.003 0.000 0.209 77 L C 2.828 179.221 176.870 -0.795 0.000 1.083 77 L CA 1.679 56.143 54.840 -0.627 0.000 0.752 77 L CB -0.488 41.336 42.059 -0.391 0.000 0.899 77 L HN 0.483 nan 8.230 nan 0.000 0.433 78 Q N 0.734 120.172 119.800 -0.603 0.000 2.084 78 Q HA -0.239 4.103 4.340 0.003 0.000 0.202 78 Q C 2.001 177.823 176.000 -0.296 0.000 0.978 78 Q CA 1.897 57.459 55.803 -0.402 0.000 0.844 78 Q CB -0.265 28.476 28.738 0.005 0.000 0.898 78 Q HN 0.338 nan 8.270 nan 0.000 0.426 79 N N -0.551 117.981 118.700 -0.279 0.000 2.043 79 N HA -0.160 4.582 4.740 0.003 0.000 0.193 79 N C 1.380 176.825 175.510 -0.108 0.000 1.037 79 N CA 1.640 54.582 53.050 -0.180 0.000 0.851 79 N CB -0.387 37.968 38.487 -0.219 0.000 1.027 79 N HN 0.256 nan 8.380 nan 0.000 0.422 80 F N 1.362 121.169 119.950 -0.239 0.000 2.095 80 F HA -0.111 4.417 4.527 0.001 0.000 0.298 80 F C 2.395 178.017 175.800 -0.297 0.000 1.104 80 F CA 0.375 58.213 58.000 -0.271 0.000 1.232 80 F CB -0.991 37.816 39.000 -0.322 0.000 0.987 80 F HN 0.048 nan 8.300 nan 0.000 0.475 81 I N 0.292 120.731 120.570 -0.218 0.000 2.208 81 I HA -0.262 3.909 4.170 0.003 0.000 0.245 81 I C 1.926 177.951 176.117 -0.153 0.000 1.097 81 I CA 1.524 62.651 61.300 -0.289 0.000 1.363 81 I CB -1.281 36.394 38.000 -0.541 0.000 1.051 81 I HN 0.105 nan 8.210 nan 0.000 0.413 82 D N 0.454 120.786 120.400 -0.114 0.000 2.263 82 D HA -0.142 4.500 4.640 0.003 0.000 0.208 82 D C 1.909 178.189 176.300 -0.032 0.000 0.971 82 D CA 0.788 54.761 54.000 -0.045 0.000 0.867 82 D CB -0.055 40.735 40.800 -0.016 0.000 0.929 82 D HN 0.373 nan 8.370 nan 0.000 0.492 83 Q N -0.177 119.603 119.800 -0.034 0.000 2.360 83 Q HA 0.166 4.508 4.340 0.003 0.000 0.202 83 Q C 2.181 178.149 176.000 -0.053 0.000 0.915 83 Q CA -0.127 55.659 55.803 -0.027 0.000 0.943 83 Q CB 0.239 28.973 28.738 -0.005 0.000 1.064 83 Q HN 0.379 nan 8.270 nan 0.000 0.511 84 L N 0.593 121.772 121.223 -0.074 0.000 2.187 84 L HA -0.202 4.140 4.340 0.003 0.000 0.213 84 L C 1.429 178.259 176.870 -0.066 0.000 1.100 84 L CA 1.055 55.841 54.840 -0.091 0.000 0.765 84 L CB -0.229 41.763 42.059 -0.112 0.000 0.904 84 L HN 0.125 nan 8.230 nan 0.000 0.437 85 D N -0.353 120.019 120.400 -0.046 0.000 2.219 85 D HA -0.101 4.540 4.640 0.003 0.000 0.205 85 D C 0.871 177.154 176.300 -0.029 0.000 0.970 85 D CA 0.952 54.933 54.000 -0.032 0.000 0.851 85 D CB -0.072 40.716 40.800 -0.020 0.000 0.943 85 D HN 0.164 nan 8.370 nan 0.000 0.488 86 N N -0.111 118.571 118.700 -0.030 0.000 2.569 86 N HA 0.139 4.880 4.740 0.003 0.000 0.254 86 N C -2.148 173.342 175.510 -0.032 0.000 1.004 86 N CA -1.865 51.171 53.050 -0.023 0.000 0.904 86 N CB 2.233 40.712 38.487 -0.013 0.000 1.165 86 N HN -0.286 nan 8.380 nan 0.000 0.513 87 P HA -0.108 nan 4.420 nan 0.000 0.216 87 P C 0.529 177.811 177.300 -0.030 0.000 1.150 87 P CA 1.155 64.231 63.100 -0.040 0.000 0.843 87 P CB 0.481 32.169 31.700 -0.021 0.000 0.787 88 D N -0.804 119.594 120.400 -0.002 0.000 2.144 88 D HA -0.140 4.502 4.640 0.003 0.000 0.199 88 D C 1.411 177.710 176.300 -0.003 0.000 0.984 88 D CA 1.141 55.151 54.000 0.016 0.000 0.834 88 D CB -0.569 40.248 40.800 0.029 0.000 0.955 88 D HN 0.204 nan 8.370 nan 0.000 0.465 89 D N 0.266 120.660 120.400 -0.010 0.000 2.162 89 D HA -0.071 4.571 4.640 0.003 0.000 0.203 89 D C 2.201 178.487 176.300 -0.024 0.000 0.967 89 D CA 0.093 54.089 54.000 -0.008 0.000 0.840 89 D CB -0.262 40.537 40.800 -0.002 0.000 0.972 89 D HN 0.113 nan 8.370 nan 0.000 0.482 90 L N 0.820 122.012 121.223 -0.052 0.000 2.012 90 L HA -0.152 4.190 4.340 0.003 0.000 0.210 90 L C 2.171 178.957 176.870 -0.140 0.000 1.073 90 L CA 1.420 56.204 54.840 -0.093 0.000 0.748 90 L CB -0.523 41.455 42.059 -0.135 0.000 0.891 90 L HN -0.138 nan 8.230 nan 0.000 0.431 91 V N -0.153 119.668 119.914 -0.154 0.000 2.295 91 V HA -0.357 3.765 4.120 0.003 0.000 0.246 91 V C 2.890 178.892 176.094 -0.153 0.000 1.049 91 V CA 1.781 63.945 62.300 -0.226 0.000 1.024 91 V CB -1.039 30.596 31.823 -0.313 0.000 0.648 91 V HN 0.878 nan 8.190 nan 0.000 0.447 92 C N -1.173 118.086 119.300 -0.070 0.000 2.432 92 C HA -0.011 4.451 4.460 0.003 0.000 0.280 92 C C 2.476 177.475 174.990 0.016 0.000 1.353 92 C CA 0.435 59.442 59.018 -0.019 0.000 1.766 92 C CB -1.310 26.437 27.740 0.012 0.000 1.924 92 C HN 0.322 nan 8.230 nan 0.000 0.509 93 V N 1.047 120.978 119.914 0.028 0.000 2.591 93 V HA -0.082 4.039 4.120 0.003 0.000 0.249 93 V C 2.786 178.984 176.094 0.172 0.000 1.053 93 V CA 1.813 64.181 62.300 0.115 0.000 1.068 93 V CB -0.311 31.602 31.823 0.151 0.000 0.689 93 V HN 0.534 nan 8.190 nan 0.000 0.462 94 V N -0.121 119.793 119.914 0.001 0.000 2.379 94 V HA -0.183 3.939 4.120 0.003 0.000 0.245 94 V C 2.398 178.512 176.094 0.033 0.000 1.044 94 V CA 1.748 63.988 62.300 -0.100 0.000 1.036 94 V CB -0.502 31.096 31.823 -0.375 0.000 0.664 94 V HN 0.595 nan 8.190 nan 0.000 0.453 95 E N 0.194 120.382 120.200 -0.019 0.000 2.150 95 E HA -0.258 4.093 4.350 0.003 0.000 0.193 95 E C 2.169 178.808 176.600 0.065 0.000 0.985 95 E CA 1.188 57.587 56.400 -0.001 0.000 0.814 95 E CB -0.076 29.601 29.700 -0.038 0.000 0.752 95 E HN 0.444 nan 8.360 nan 0.000 0.466 96 K N 1.293 121.754 120.400 0.102 0.000 2.025 96 K HA -0.166 4.156 4.320 0.003 0.000 0.207 96 K C 1.787 178.491 176.600 0.174 0.000 1.049 96 K CA 1.066 57.423 56.287 0.116 0.000 0.933 96 K CB -0.611 31.960 32.500 0.119 0.000 0.714 96 K HN 0.089 nan 8.250 nan 0.000 0.438 97 F N 0.821 120.834 119.950 0.105 0.000 2.171 97 F HA -0.061 4.467 4.527 0.003 0.000 0.300 97 F C 1.831 177.735 175.800 0.175 0.000 1.090 97 F CA 1.662 59.764 58.000 0.171 0.000 1.293 97 F CB -0.522 38.646 39.000 0.280 0.000 1.013 97 F HN 0.107 nan 8.300 nan 0.000 0.486 98 A N -0.056 122.875 122.820 0.186 0.000 2.015 98 A HA -0.069 4.253 4.320 0.003 0.000 0.219 98 A C 2.261 179.846 177.584 0.002 0.000 1.163 98 A CA 1.515 53.576 52.037 0.040 0.000 0.646 98 A CB -1.351 17.661 19.000 0.020 0.000 0.806 98 A HN 0.294 nan 8.150 nan 0.000 0.448 99 V N 1.274 121.190 119.914 0.004 0.000 2.233 99 V HA -0.370 3.751 4.120 0.003 0.000 0.252 99 V C 2.297 178.361 176.094 -0.050 0.000 1.063 99 V CA 2.431 64.722 62.300 -0.015 0.000 1.032 99 V CB -0.986 30.834 31.823 -0.006 0.000 0.645 99 V HN 0.594 nan 8.190 nan 0.000 0.446 100 N N -0.800 117.840 118.700 -0.100 0.000 2.244 100 N HA -0.132 4.610 4.740 0.003 0.000 0.183 100 N C 1.707 177.071 175.510 -0.243 0.000 1.016 100 N CA 1.405 54.349 53.050 -0.177 0.000 0.866 100 N CB -0.461 37.880 38.487 -0.244 0.000 0.980 100 N HN 0.674 nan 8.380 nan 0.000 0.430 101 H N 0.228 119.185 119.070 -0.188 0.000 2.428 101 H HA 0.173 4.730 4.556 0.003 0.000 0.296 101 H C 1.983 177.250 175.328 -0.101 0.000 1.062 101 H CA 0.706 56.662 56.048 -0.152 0.000 1.350 101 H CB 0.043 29.694 29.762 -0.185 0.000 1.403 101 H HN 0.165 nan 8.280 nan 0.000 0.533 102 I N -0.209 120.368 120.570 0.012 0.000 2.315 102 I HA -0.217 3.955 4.170 0.003 0.000 0.248 102 I C 1.848 177.957 176.117 -0.013 0.000 1.117 102 I CA 1.246 62.546 61.300 -0.001 0.000 1.404 102 I CB -0.188 37.809 38.000 -0.006 0.000 1.071 102 I HN 0.247 nan 8.210 nan 0.000 0.419 103 T N 0.502 115.036 114.554 -0.034 0.000 2.915 103 T HA -0.107 4.245 4.350 0.003 0.000 0.269 103 T C 1.772 176.453 174.700 -0.032 0.000 1.071 103 T CA 1.062 63.142 62.100 -0.033 0.000 1.132 103 T CB -0.211 68.629 68.868 -0.047 0.000 0.878 103 T HN 0.329 nan 8.240 nan 0.000 0.479 104 R N 0.863 121.331 120.500 -0.054 0.000 2.310 104 R HA 0.175 4.517 4.340 0.003 0.000 0.202 104 R C 0.267 176.568 176.300 0.002 0.000 0.933 104 R CA 0.050 56.123 56.100 -0.045 0.000 1.054 104 R CB 0.065 30.291 30.300 -0.124 0.000 0.985 104 R HN 0.302 nan 8.270 nan 0.000 0.489 105 K N 0.795 121.200 120.400 0.009 0.000 3.117 105 K HA -0.145 4.176 4.320 0.003 0.000 0.269 105 K C -0.560 176.057 176.600 0.029 0.000 1.098 105 K CA 0.516 56.827 56.287 0.040 0.000 0.785 105 K CB -1.193 31.354 32.500 0.079 0.000 1.242 105 K HN 0.155 nan 8.250 nan 0.000 0.491 106 I N 2.090 122.648 120.570 -0.020 0.000 2.322 106 I HA 0.029 4.201 4.170 0.003 0.000 0.292 106 I C 1.498 177.643 176.117 0.047 0.000 1.060 106 I CA 0.059 61.334 61.300 -0.041 0.000 1.309 106 I CB 0.610 38.616 38.000 0.010 0.000 1.415 106 I HN 0.220 nan 8.210 nan 0.000 0.492 107 S N 5.153 120.894 115.700 0.068 0.000 2.634 107 S HA 0.474 4.946 4.470 0.003 0.000 0.261 107 S C 1.331 175.993 174.600 0.105 0.000 1.271 107 S CA -0.057 58.188 58.200 0.075 0.000 0.985 107 S CB 1.450 64.698 63.200 0.080 0.000 0.968 107 S HN 0.659 nan 8.310 nan 0.000 0.568 108 A N 1.044 123.910 122.820 0.078 0.000 1.933 108 A HA 0.166 4.488 4.320 0.003 0.000 0.218 108 A C 2.376 180.046 177.584 0.142 0.000 1.175 108 A CA 1.746 53.839 52.037 0.093 0.000 0.628 108 A CB -1.695 17.333 19.000 0.046 0.000 0.814 108 A HN 1.316 nan 8.150 nan 0.000 0.444 109 A N -0.596 122.291 122.820 0.112 0.000 1.930 109 A HA -0.131 4.191 4.320 0.003 0.000 0.217 109 A C 2.000 179.663 177.584 0.131 0.000 1.175 109 A CA 1.591 53.693 52.037 0.109 0.000 0.627 109 A CB -0.384 18.668 19.000 0.087 0.000 0.815 109 A HN 0.474 nan 8.150 nan 0.000 0.443 110 E N -1.022 119.267 120.200 0.147 0.000 2.047 110 E HA -0.162 4.190 4.350 0.003 0.000 0.191 110 E C 1.789 178.491 176.600 0.171 0.000 0.987 110 E CA 1.065 57.558 56.400 0.155 0.000 0.799 110 E CB -0.432 29.348 29.700 0.133 0.000 0.752 110 E HN 0.663 nan 8.360 nan 0.000 0.449 111 F N 1.280 121.265 119.950 0.059 0.000 2.171 111 F HA -0.080 4.449 4.527 0.004 0.000 0.300 111 F C 2.182 178.027 175.800 0.076 0.000 1.090 111 F CA 1.630 59.673 58.000 0.071 0.000 1.293 111 F CB -0.332 38.700 39.000 0.052 0.000 1.013 111 F HN 0.026 nan 8.300 nan 0.000 0.486 112 G N -0.201 108.726 108.800 0.212 0.000 2.535 112 G HA2 -0.247 3.714 3.960 0.003 0.000 0.218 112 G HA3 -0.247 3.714 3.960 0.003 0.000 0.218 112 G C 1.601 176.526 174.900 0.042 0.000 1.122 112 G CA 0.429 45.605 45.100 0.126 0.000 0.769 112 G HN 0.333 nan 8.290 nan 0.000 0.549 113 K N -0.517 119.898 120.400 0.025 0.000 2.442 113 K HA 0.057 4.379 4.320 0.003 0.000 0.198 113 K C 1.865 178.444 176.600 -0.035 0.000 1.042 113 K CA 0.089 56.384 56.287 0.014 0.000 0.958 113 K CB 0.001 32.529 32.500 0.046 0.000 0.766 113 K HN 0.319 nan 8.250 nan 0.000 0.474 114 I N 1.602 122.109 120.570 -0.105 0.000 2.928 114 I HA -0.149 4.022 4.170 0.003 0.000 0.266 114 I C 1.065 177.140 176.117 -0.070 0.000 1.234 114 I CA 1.039 62.259 61.300 -0.134 0.000 1.483 114 I CB -0.237 37.592 38.000 -0.285 0.000 1.097 114 I HN 0.137 nan 8.210 nan 0.000 0.455 115 N N 0.066 118.752 118.700 -0.023 0.000 2.104 115 N HA -0.157 4.585 4.740 0.003 0.000 0.190 115 N C 1.949 177.463 175.510 0.006 0.000 1.024 115 N CA 1.168 54.230 53.050 0.019 0.000 0.853 115 N CB -0.417 38.099 38.487 0.048 0.000 1.008 115 N HN 0.496 nan 8.380 nan 0.000 0.424 116 G N 1.651 110.450 108.800 -0.001 0.000 2.480 116 G HA2 -0.169 3.793 3.960 0.003 0.000 0.216 116 G HA3 -0.169 3.793 3.960 0.003 0.000 0.216 116 G C -0.799 174.087 174.900 -0.023 0.000 1.200 116 G CA 0.659 45.757 45.100 -0.003 0.000 0.782 116 G HN 0.275 nan 8.290 nan 0.000 0.554 117 P HA -0.042 nan 4.420 nan 0.000 0.216 117 P C 1.909 179.160 177.300 -0.082 0.000 1.150 117 P CA 0.760 63.822 63.100 -0.064 0.000 0.837 117 P CB -0.044 31.606 31.700 -0.082 0.000 0.786 118 I N -0.529 119.984 120.570 -0.094 0.000 2.252 118 I HA -0.248 3.923 4.170 0.003 0.000 0.245 118 I C 2.459 178.506 176.117 -0.117 0.000 1.102 118 I CA 1.425 62.630 61.300 -0.158 0.000 1.385 118 I CB -0.433 37.467 38.000 -0.165 0.000 1.064 118 I HN -0.046 nan 8.210 nan 0.000 0.414 119 K N 1.565 121.942 120.400 -0.038 0.000 2.057 119 K HA -0.207 4.114 4.320 0.003 0.000 0.207 119 K C 2.096 178.696 176.600 0.001 0.000 1.049 119 K CA 1.507 57.798 56.287 0.008 0.000 0.931 119 K CB 0.052 32.572 32.500 0.034 0.000 0.714 119 K HN 0.203 nan 8.250 nan 0.000 0.440 120 K N 0.138 120.528 120.400 -0.017 0.000 2.057 120 K HA -0.079 4.243 4.320 0.003 0.000 0.206 120 K C 2.018 178.602 176.600 -0.026 0.000 1.050 120 K CA 1.318 57.596 56.287 -0.015 0.000 0.935 120 K CB 0.015 32.502 32.500 -0.021 0.000 0.715 120 K HN -0.005 nan 8.250 nan 0.000 0.439 121 V N 1.496 121.376 119.914 -0.057 0.000 2.427 121 V HA -0.213 3.908 4.120 0.003 0.000 0.248 121 V C 2.148 178.212 176.094 -0.049 0.000 1.051 121 V CA 1.249 63.507 62.300 -0.071 0.000 1.048 121 V CB -0.333 31.417 31.823 -0.121 0.000 0.666 121 V HN 0.198 nan 8.190 nan 0.000 0.456 122 L N 0.587 121.779 121.223 -0.051 0.000 2.017 122 L HA -0.091 4.251 4.340 0.003 0.000 0.208 122 L C 2.602 179.549 176.870 0.128 0.000 1.073 122 L CA 2.342 57.203 54.840 0.035 0.000 0.745 122 L CB -1.424 40.654 42.059 0.032 0.000 0.894 122 L HN 0.306 nan 8.230 nan 0.000 0.432 123 A N -1.112 121.752 122.820 0.074 0.000 1.972 123 A HA -0.191 4.130 4.320 0.003 0.000 0.219 123 A C 2.436 180.032 177.584 0.020 0.000 1.169 123 A CA 1.738 53.808 52.037 0.056 0.000 0.635 123 A CB -0.794 18.230 19.000 0.040 0.000 0.810 123 A HN 0.567 nan 8.150 nan 0.000 0.446 124 S N -0.983 114.723 115.700 0.010 0.000 2.474 124 S HA -0.024 4.448 4.470 0.003 0.000 0.235 124 S C 1.208 175.798 174.600 -0.016 0.000 0.997 124 S CA 1.047 59.241 58.200 -0.010 0.000 0.949 124 S CB -0.041 63.148 63.200 -0.019 0.000 0.766 124 S HN 0.392 nan 8.310 nan 0.000 0.517 125 K N 1.408 121.816 120.400 0.013 0.000 2.455 125 K HA 0.265 4.586 4.320 0.003 0.000 0.206 125 K C 0.218 176.707 176.600 -0.185 0.000 1.027 125 K CA -0.130 56.154 56.287 -0.004 0.000 1.113 125 K CB -0.296 32.298 32.500 0.157 0.000 0.850 125 K HN 0.360 nan 8.250 nan 0.000 0.503 126 N N 0.703 119.308 118.700 -0.160 0.000 2.780 126 N HA -0.191 4.551 4.740 0.003 0.000 0.248 126 N C -1.515 173.747 175.510 -0.413 0.000 1.102 126 N CA 0.387 53.284 53.050 -0.255 0.000 0.697 126 N CB -1.487 36.817 38.487 -0.305 0.000 1.028 126 N HN 0.059 nan 8.380 nan 0.000 0.554 127 F N 0.358 120.260 119.950 -0.080 0.000 2.375 127 F HA 0.579 5.108 4.527 0.004 0.000 0.361 127 F C 1.512 177.375 175.800 0.105 0.000 1.117 127 F CA 0.093 58.029 58.000 -0.105 0.000 1.037 127 F CB 1.389 40.226 39.000 -0.271 0.000 1.192 127 F HN 0.028 nan 8.300 nan 0.000 0.452 128 G N 1.881 110.909 108.800 0.379 0.000 2.494 128 G HA2 0.059 4.021 3.960 0.003 0.000 0.270 128 G HA3 0.059 4.021 3.960 0.003 0.000 0.270 128 G C 0.461 175.536 174.900 0.292 0.000 1.423 128 G CA -0.314 44.952 45.100 0.276 0.000 1.055 128 G HN 0.523 nan 8.290 nan 0.000 0.536 129 D N -0.783 119.722 120.400 0.174 0.000 2.158 129 D HA -0.135 4.507 4.640 0.003 0.000 0.197 129 D C 2.158 178.521 176.300 0.105 0.000 0.995 129 D CA 1.224 55.300 54.000 0.127 0.000 0.846 129 D CB 0.039 40.886 40.800 0.078 0.000 0.941 129 D HN 0.479 nan 8.370 nan 0.000 0.456 130 K N -0.569 119.866 120.400 0.059 0.000 2.074 130 K HA -0.207 4.114 4.320 0.003 0.000 0.209 130 K C 1.791 178.299 176.600 -0.153 0.000 1.048 130 K CA 1.230 57.456 56.287 -0.103 0.000 0.926 130 K CB -0.162 32.191 32.500 -0.245 0.000 0.713 130 K HN 0.244 nan 8.250 nan 0.000 0.444 131 Y N -0.051 120.351 120.300 0.171 0.000 2.286 131 Y HA 0.005 4.556 4.550 0.003 0.000 0.293 131 Y C 2.356 178.426 175.900 0.284 0.000 1.124 131 Y CA 0.872 59.106 58.100 0.225 0.000 1.178 131 Y CB -0.359 38.258 38.460 0.261 0.000 1.010 131 Y HN 0.164 nan 8.280 nan 0.000 0.536 132 A N 0.552 123.574 122.820 0.336 0.000 1.933 132 A HA -0.236 4.086 4.320 0.003 0.000 0.218 132 A C 1.894 179.605 177.584 0.212 0.000 1.175 132 A CA 2.064 54.254 52.037 0.255 0.000 0.628 132 A CB -0.955 18.144 19.000 0.165 0.000 0.814 132 A HN 0.613 nan 8.150 nan 0.000 0.444 133 N N -0.044 118.737 118.700 0.136 0.000 2.188 133 N HA -0.026 4.716 4.740 0.003 0.000 0.184 133 N C 1.957 177.500 175.510 0.054 0.000 1.018 133 N CA 0.854 53.949 53.050 0.076 0.000 0.858 133 N CB -0.221 38.284 38.487 0.030 0.000 0.989 133 N HN 0.501 nan 8.380 nan 0.000 0.426 134 A N 0.584 123.429 122.820 0.041 0.000 1.902 134 A HA -0.132 4.190 4.320 0.003 0.000 0.217 134 A C 1.635 179.164 177.584 -0.090 0.000 1.181 134 A CA 1.031 53.032 52.037 -0.061 0.000 0.623 134 A CB -0.964 17.970 19.000 -0.111 0.000 0.818 134 A HN 0.416 nan 8.150 nan 0.000 0.443 135 W N -0.289 121.020 121.300 0.015 0.000 2.402 135 W HA 0.032 4.693 4.660 0.002 0.000 0.286 135 W C 2.678 179.199 176.519 0.003 0.000 1.221 135 W CA 1.286 58.638 57.345 0.011 0.000 1.257 135 W CB -0.103 29.376 29.460 0.031 0.000 1.120 135 W HN 0.390 nan 8.180 nan 0.000 0.551 136 A N 0.179 123.118 122.820 0.199 0.000 1.972 136 A HA -0.191 4.131 4.320 0.003 0.000 0.219 136 A C 1.870 179.486 177.584 0.054 0.000 1.169 136 A CA 1.612 53.723 52.037 0.123 0.000 0.635 136 A CB -0.513 18.543 19.000 0.093 0.000 0.810 136 A HN 0.295 nan 8.150 nan 0.000 0.446 137 K N -1.008 119.393 120.400 0.002 0.000 2.097 137 K HA -0.049 4.272 4.320 0.003 0.000 0.205 137 K C 1.863 178.407 176.600 -0.093 0.000 1.050 137 K CA 1.194 57.450 56.287 -0.051 0.000 0.938 137 K CB -0.251 32.200 32.500 -0.082 0.000 0.718 137 K HN 0.397 nan 8.250 nan 0.000 0.442 138 L N 0.723 121.871 121.223 -0.124 0.000 2.072 138 L HA -0.110 4.232 4.340 0.003 0.000 0.205 138 L C 1.911 178.710 176.870 -0.117 0.000 1.079 138 L CA 1.426 56.152 54.840 -0.189 0.000 0.752 138 L CB -0.271 41.615 42.059 -0.288 0.000 0.906 138 L HN -0.119 nan 8.230 nan 0.000 0.436 139 V N 0.258 120.190 119.914 0.031 0.000 2.490 139 V HA -0.284 3.838 4.120 0.003 0.000 0.250 139 V C 2.783 178.913 176.094 0.059 0.000 1.061 139 V CA 1.506 63.886 62.300 0.133 0.000 1.064 139 V CB -1.309 30.645 31.823 0.218 0.000 0.670 139 V HN 0.605 nan 8.190 nan 0.000 0.461 140 A N -0.334 122.490 122.820 0.006 0.000 2.019 140 A HA -0.130 4.192 4.320 0.003 0.000 0.219 140 A C 2.348 179.877 177.584 -0.091 0.000 1.164 140 A CA 1.801 53.825 52.037 -0.021 0.000 0.644 140 A CB -0.490 18.497 19.000 -0.022 0.000 0.805 140 A HN 0.372 nan 8.150 nan 0.000 0.449 141 V N -0.521 119.300 119.914 -0.155 0.000 2.358 141 V HA -0.202 3.920 4.120 0.003 0.000 0.246 141 V C 2.527 178.461 176.094 -0.267 0.000 1.047 141 V CA 1.907 64.073 62.300 -0.224 0.000 1.035 141 V CB -0.678 30.965 31.823 -0.301 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 V N -0.463 119.266 119.914 -0.309 0.000 2.358 142 V HA -0.286 3.836 4.120 0.003 0.000 0.246 142 V C 2.442 178.343 176.094 -0.321 0.000 1.047 142 V CA 1.843 63.914 62.300 -0.383 0.000 1.035 142 V CB -0.735 30.775 31.823 -0.522 0.000 0.658 142 V HN 0.555 nan 8.190 nan 0.000 0.452 143 Q N -0.014 119.665 119.800 -0.201 0.000 2.135 143 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 143 Q C 2.337 178.279 176.000 -0.096 0.000 0.981 143 Q CA 1.751 57.488 55.803 -0.110 0.000 0.856 143 Q CB -0.404 28.339 28.738 0.009 0.000 0.902 143 Q HN 0.684 nan 8.270 nan 0.000 0.425 144 A N 0.514 123.271 122.820 -0.105 0.000 2.067 144 A HA 0.012 4.333 4.320 0.003 0.000 0.219 144 A C 2.043 179.572 177.584 -0.092 0.000 1.158 144 A CA 1.327 53.313 52.037 -0.085 0.000 0.661 144 A CB -0.290 18.655 19.000 -0.092 0.000 0.801 144 A HN 0.364 nan 8.150 nan 0.000 0.452 145 A N -1.051 121.691 122.820 -0.130 0.000 2.238 145 A HA 0.511 4.833 4.320 0.003 0.000 0.210 145 A C 0.956 178.489 177.584 -0.085 0.000 1.179 145 A CA -0.136 51.834 52.037 -0.112 0.000 0.827 145 A CB -0.157 18.761 19.000 -0.137 0.000 0.856 145 A HN 0.415 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.166 121.223 -0.095 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 146 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502