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 3sdh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 V N 0.930 120.852 119.914 0.014 0.000 2.332 3 V HA -0.138 3.983 4.120 0.002 0.000 0.248 3 V C 2.066 178.163 176.094 0.005 0.000 1.055 3 V CA 2.466 64.758 62.300 -0.012 0.000 1.038 3 V CB -1.357 30.453 31.823 -0.022 0.000 0.651 3 V HN 0.850 nan 8.190 nan 0.000 0.450 4 Y N 1.417 121.681 120.300 -0.060 0.000 2.165 4 Y HA -0.266 4.285 4.550 0.003 0.000 0.286 4 Y C 2.429 178.297 175.900 -0.054 0.000 1.155 4 Y CA 2.079 60.146 58.100 -0.055 0.000 1.164 4 Y CB -0.294 38.140 38.460 -0.044 0.000 0.978 4 Y HN 0.319 nan 8.280 nan 0.000 0.513 5 D N -0.019 120.400 120.400 0.032 0.000 2.104 5 D HA -0.212 4.429 4.640 0.002 0.000 0.194 5 D C 2.304 178.539 176.300 -0.109 0.000 0.994 5 D CA 1.567 55.544 54.000 -0.039 0.000 0.830 5 D CB -0.678 40.128 40.800 0.010 0.000 0.959 5 D HN 0.478 nan 8.370 nan 0.000 0.452 6 A N 1.138 123.902 122.820 -0.094 0.000 1.902 6 A HA -0.073 4.249 4.320 0.002 0.000 0.217 6 A C 2.308 179.796 177.584 -0.160 0.000 1.181 6 A CA 2.411 54.383 52.037 -0.109 0.000 0.623 6 A CB -0.730 18.213 19.000 -0.095 0.000 0.818 6 A HN 0.251 nan 8.150 nan 0.000 0.443 7 A N -0.031 122.666 122.820 -0.205 0.000 1.835 7 A HA 0.160 4.481 4.320 0.002 0.000 0.215 7 A C 2.553 179.963 177.584 -0.289 0.000 1.199 7 A CA 2.309 54.194 52.037 -0.254 0.000 0.615 7 A CB -1.354 17.478 19.000 -0.280 0.000 0.838 7 A HN 1.241 nan 8.150 nan 0.000 0.444 8 A N -0.031 122.536 122.820 -0.421 0.000 2.042 8 A HA -0.271 4.050 4.320 0.002 0.000 0.222 8 A C 2.091 179.544 177.584 -0.218 0.000 1.167 8 A CA 2.404 54.206 52.037 -0.392 0.000 0.649 8 A CB -0.645 18.047 19.000 -0.512 0.000 0.809 8 A HN 0.811 nan 8.150 nan 0.000 0.457 9 Q N 0.086 119.778 119.800 -0.180 0.000 2.172 9 Q HA 0.079 4.420 4.340 0.002 0.000 0.200 9 Q C 0.562 176.490 176.000 -0.120 0.000 0.964 9 Q CA 0.755 56.483 55.803 -0.126 0.000 0.855 9 Q CB -0.923 27.755 28.738 -0.101 0.000 0.918 9 Q HN 0.536 nan 8.270 nan 0.000 0.444 10 L N 3.426 124.565 121.223 -0.139 0.000 2.660 10 L HA 0.053 4.395 4.340 0.002 0.000 0.272 10 L C 0.473 177.273 176.870 -0.115 0.000 1.194 10 L CA 0.210 54.969 54.840 -0.134 0.000 0.945 10 L CB -0.336 41.627 42.059 -0.160 0.000 1.212 10 L HN 0.370 nan 8.230 nan 0.000 0.490 11 T N -0.100 114.393 114.554 -0.100 0.000 2.862 11 T HA 0.461 4.812 4.350 0.002 0.000 0.276 11 T C 1.257 175.910 174.700 -0.078 0.000 0.974 11 T CA -0.255 61.796 62.100 -0.081 0.000 0.966 11 T CB 1.593 70.420 68.868 -0.069 0.000 1.072 11 T HN 0.545 nan 8.240 nan 0.000 0.538 12 A N 0.570 123.353 122.820 -0.061 0.000 1.940 12 A HA -0.104 4.218 4.320 0.002 0.000 0.219 12 A C 1.996 179.550 177.584 -0.051 0.000 1.176 12 A CA 1.797 53.804 52.037 -0.051 0.000 0.631 12 A CB -1.052 17.926 19.000 -0.036 0.000 0.814 12 A HN 0.900 nan 8.150 nan 0.000 0.446 13 D N -0.336 120.031 120.400 -0.055 0.000 2.123 13 D HA -0.072 4.570 4.640 0.002 0.000 0.200 13 D C 2.090 178.341 176.300 -0.081 0.000 0.976 13 D CA 1.335 55.301 54.000 -0.058 0.000 0.831 13 D CB -0.462 40.304 40.800 -0.057 0.000 0.974 13 D HN 0.241 nan 8.370 nan 0.000 0.469 14 V N 1.516 121.372 119.914 -0.097 0.000 2.343 14 V HA -0.234 3.888 4.120 0.002 0.000 0.247 14 V C 2.370 178.379 176.094 -0.142 0.000 1.051 14 V CA 1.538 63.761 62.300 -0.129 0.000 1.036 14 V CB -0.363 31.380 31.823 -0.134 0.000 0.654 14 V HN 0.165 nan 8.190 nan 0.000 0.451 15 K N 0.131 120.458 120.400 -0.122 0.000 2.057 15 K HA -0.251 4.070 4.320 0.002 0.000 0.207 15 K C 2.234 178.788 176.600 -0.077 0.000 1.049 15 K CA 1.603 57.818 56.287 -0.120 0.000 0.931 15 K CB -0.229 32.213 32.500 -0.097 0.000 0.714 15 K HN 0.247 nan 8.250 nan 0.000 0.440 16 K N 1.783 122.157 120.400 -0.043 0.000 2.032 16 K HA -0.171 4.150 4.320 0.002 0.000 0.209 16 K C 1.481 178.110 176.600 0.050 0.000 1.048 16 K CA 1.920 58.211 56.287 0.007 0.000 0.927 16 K CB -0.259 32.247 32.500 0.010 0.000 0.712 16 K HN 0.025 nan 8.250 nan 0.000 0.441 17 D N 0.173 120.580 120.400 0.013 0.000 2.144 17 D HA -0.110 4.531 4.640 0.002 0.000 0.200 17 D C 1.962 178.354 176.300 0.153 0.000 0.978 17 D CA 1.023 55.085 54.000 0.104 0.000 0.833 17 D CB -0.079 40.623 40.800 -0.162 0.000 0.961 17 D HN 0.214 nan 8.370 nan 0.000 0.470 18 L N 0.456 121.630 121.223 -0.081 0.000 2.017 18 L HA -0.150 4.191 4.340 0.002 0.000 0.208 18 L C 2.634 179.516 176.870 0.020 0.000 1.073 18 L CA 1.227 55.925 54.840 -0.236 0.000 0.745 18 L CB -0.270 41.485 42.059 -0.507 0.000 0.894 18 L HN -0.050 nan 8.230 nan 0.000 0.432 19 R N -0.188 120.332 120.500 0.033 0.000 2.081 19 R HA -0.146 4.195 4.340 0.002 0.000 0.235 19 R C 1.947 178.346 176.300 0.166 0.000 1.131 19 R CA 1.493 57.665 56.100 0.119 0.000 0.960 19 R CB -0.439 29.904 30.300 0.072 0.000 0.856 19 R HN 0.352 nan 8.270 nan 0.000 0.436 20 D N 0.322 120.814 120.400 0.153 0.000 2.097 20 D HA -0.137 4.505 4.640 0.002 0.000 0.195 20 D C 2.090 178.411 176.300 0.035 0.000 0.989 20 D CA 1.982 56.078 54.000 0.160 0.000 0.827 20 D CB -0.254 40.704 40.800 0.262 0.000 0.966 20 D HN 0.223 nan 8.370 nan 0.000 0.456 21 S N -0.575 115.066 115.700 -0.097 0.000 2.406 21 S HA -0.131 4.340 4.470 0.002 0.000 0.228 21 S C 2.045 176.534 174.600 -0.186 0.000 1.020 21 S CA 0.258 58.035 58.200 -0.706 0.000 0.965 21 S CB -0.905 61.864 63.200 -0.717 0.000 0.798 21 S HN 0.503 nan 8.310 nan 0.000 0.488 22 W N 2.714 124.019 121.300 0.008 0.000 2.374 22 W HA -0.032 4.628 4.660 0.001 0.000 0.288 22 W C 1.727 178.243 176.519 -0.006 0.000 1.218 22 W CA 1.125 58.517 57.345 0.079 0.000 1.245 22 W CB -0.139 29.425 29.460 0.174 0.000 1.126 22 W HN 0.342 nan 8.180 nan 0.000 0.545 23 K N -0.071 120.333 120.400 0.007 0.000 2.113 23 K HA -0.212 4.109 4.320 0.002 0.000 0.208 23 K C 1.715 178.209 176.600 -0.177 0.000 1.047 23 K CA 1.860 58.098 56.287 -0.081 0.000 0.928 23 K CB -0.349 32.165 32.500 0.022 0.000 0.716 23 K HN 0.104 nan 8.250 nan 0.000 0.446 24 V N 0.985 120.812 119.914 -0.145 0.000 2.341 24 V HA -0.156 3.965 4.120 0.002 0.000 0.240 24 V C 2.113 178.052 176.094 -0.258 0.000 1.035 24 V CA 0.976 63.212 62.300 -0.106 0.000 1.033 24 V CB -0.203 31.705 31.823 0.142 0.000 0.678 24 V HN 0.186 nan 8.190 nan 0.000 0.464 25 I N 1.574 121.937 120.570 -0.344 0.000 2.394 25 I HA -0.098 4.073 4.170 0.002 0.000 0.251 25 I C 2.408 178.062 176.117 -0.771 0.000 1.136 25 I CA 1.890 62.930 61.300 -0.434 0.000 1.425 25 I CB -1.732 36.047 38.000 -0.369 0.000 1.079 25 I HN 0.401 nan 8.210 nan 0.000 0.425 26 G N -0.039 107.951 108.800 -1.351 0.000 2.920 26 G HA2 -0.093 3.868 3.960 0.002 0.000 0.208 26 G HA3 -0.093 3.868 3.960 0.002 0.000 0.208 26 G C 1.575 175.974 174.900 -0.835 0.000 1.159 26 G CA 0.784 44.773 45.100 -1.851 0.000 0.784 26 G HN 0.520 nan 8.290 nan 0.000 0.535 27 S N -0.839 114.528 115.700 -0.556 0.000 2.527 27 S HA 0.038 4.509 4.470 0.002 0.000 0.222 27 S C 0.600 175.058 174.600 -0.237 0.000 0.985 27 S CA 0.523 58.536 58.200 -0.313 0.000 0.921 27 S CB 0.340 63.413 63.200 -0.212 0.000 0.772 27 S HN 0.146 nan 8.310 nan 0.000 0.529 28 D N 0.737 120.981 120.400 -0.260 0.000 2.400 28 D HA 0.355 4.996 4.640 0.002 0.000 0.272 28 D C 0.547 176.732 176.300 -0.191 0.000 1.220 28 D CA -0.415 53.481 54.000 -0.173 0.000 0.897 28 D CB 0.745 41.464 40.800 -0.134 0.000 1.134 28 D HN 0.070 nan 8.370 nan 0.000 0.507 29 K N 1.186 121.471 120.400 -0.191 0.000 2.057 29 K HA -0.130 4.192 4.320 0.002 0.000 0.206 29 K C 1.762 178.303 176.600 -0.099 0.000 1.050 29 K CA 0.806 56.982 56.287 -0.184 0.000 0.935 29 K CB 0.357 32.727 32.500 -0.217 0.000 0.715 29 K HN 0.196 nan 8.250 nan 0.000 0.439 30 K N 0.601 120.969 120.400 -0.054 0.000 2.002 30 K HA -0.143 4.178 4.320 0.002 0.000 0.209 30 K C 2.173 178.746 176.600 -0.044 0.000 1.048 30 K CA 1.762 58.034 56.287 -0.025 0.000 0.930 30 K CB -0.302 32.194 32.500 -0.006 0.000 0.714 30 K HN 0.207 nan 8.250 nan 0.000 0.438 31 G N 0.667 109.431 108.800 -0.061 0.000 2.404 31 G HA2 -0.216 3.745 3.960 0.002 0.000 0.215 31 G HA3 -0.216 3.745 3.960 0.002 0.000 0.215 31 G C 1.311 176.162 174.900 -0.082 0.000 1.174 31 G CA 0.654 45.717 45.100 -0.063 0.000 0.780 31 G HN 0.287 nan 8.290 nan 0.000 0.537 32 N N 1.136 119.768 118.700 -0.113 0.000 2.216 32 N HA -0.056 4.686 4.740 0.002 0.000 0.183 32 N C 2.350 177.786 175.510 -0.123 0.000 1.017 32 N CA 1.160 54.130 53.050 -0.133 0.000 0.861 32 N CB -0.645 37.731 38.487 -0.184 0.000 0.986 32 N HN 0.305 nan 8.380 nan 0.000 0.428 33 G N 1.005 109.740 108.800 -0.108 0.000 2.421 33 G HA2 -0.172 3.789 3.960 0.002 0.000 0.216 33 G HA3 -0.172 3.789 3.960 0.002 0.000 0.216 33 G C 1.695 176.546 174.900 -0.082 0.000 1.171 33 G CA 0.721 45.765 45.100 -0.093 0.000 0.775 33 G HN 0.180 nan 8.290 nan 0.000 0.543 34 V N 1.541 121.421 119.914 -0.057 0.000 2.427 34 V HA -0.101 4.020 4.120 0.002 0.000 0.248 34 V C 3.315 179.366 176.094 -0.071 0.000 1.051 34 V CA 1.901 64.177 62.300 -0.040 0.000 1.048 34 V CB -0.773 31.043 31.823 -0.011 0.000 0.666 34 V HN 0.477 nan 8.190 nan 0.000 0.456 35 A N -0.126 122.646 122.820 -0.080 0.000 1.902 35 A HA -0.212 4.110 4.320 0.002 0.000 0.217 35 A C 2.169 179.675 177.584 -0.130 0.000 1.181 35 A CA 2.082 54.065 52.037 -0.091 0.000 0.623 35 A CB -0.579 18.369 19.000 -0.087 0.000 0.818 35 A HN 0.449 nan 8.150 nan 0.000 0.443 36 L N -0.957 120.175 121.223 -0.152 0.000 2.012 36 L HA -0.171 4.170 4.340 0.002 0.000 0.210 36 L C 2.413 179.118 176.870 -0.275 0.000 1.073 36 L CA 2.040 56.765 54.840 -0.192 0.000 0.748 36 L CB -0.416 41.532 42.059 -0.184 0.000 0.891 36 L HN 0.306 nan 8.230 nan 0.000 0.431 37 M N -0.953 118.469 119.600 -0.297 0.000 2.123 37 M HA -0.104 4.377 4.480 0.002 0.000 0.263 37 M C 2.349 178.217 176.300 -0.721 0.000 1.069 37 M CA 2.030 56.990 55.300 -0.566 0.000 1.133 37 M CB -1.717 30.654 32.600 -0.382 0.000 1.356 37 M HN 0.558 nan 8.290 nan 0.000 0.415 38 T N -2.525 111.857 114.554 -0.286 0.000 2.867 38 T HA -0.086 4.265 4.350 0.002 0.000 0.268 38 T C 1.756 176.389 174.700 -0.113 0.000 1.057 38 T CA 1.881 63.930 62.100 -0.085 0.000 1.136 38 T CB -0.844 68.031 68.868 0.012 0.000 0.874 38 T HN 0.269 nan 8.240 nan 0.000 0.466 39 T N 2.298 116.756 114.554 -0.160 0.000 2.746 39 T HA 0.037 4.388 4.350 0.002 0.000 0.267 39 T C 1.776 176.384 174.700 -0.153 0.000 1.039 39 T CA 1.184 63.209 62.100 -0.124 0.000 1.142 39 T CB -0.569 68.230 68.868 -0.115 0.000 0.866 39 T HN 0.243 nan 8.240 nan 0.000 0.444 40 L N 0.752 121.798 121.223 -0.294 0.000 2.013 40 L HA -0.067 4.274 4.340 0.002 0.000 0.212 40 L C 1.888 178.675 176.870 -0.139 0.000 1.073 40 L CA 1.874 56.541 54.840 -0.289 0.000 0.753 40 L CB -0.851 40.906 42.059 -0.502 0.000 0.890 40 L HN 0.150 nan 8.230 nan 0.000 0.432 41 F N -0.226 119.684 119.950 -0.066 0.000 2.234 41 F HA -0.005 4.523 4.527 0.001 0.000 0.299 41 F C 2.509 178.295 175.800 -0.023 0.000 1.087 41 F CA 0.724 58.697 58.000 -0.046 0.000 1.340 41 F CB -1.653 37.303 39.000 -0.073 0.000 1.031 41 F HN 0.197 nan 8.300 nan 0.000 0.500 42 A N -0.156 122.743 122.820 0.132 0.000 1.897 42 A HA -0.119 4.203 4.320 0.002 0.000 0.215 42 A C 1.849 179.465 177.584 0.053 0.000 1.181 42 A CA 1.874 53.957 52.037 0.076 0.000 0.620 42 A CB -0.615 18.408 19.000 0.038 0.000 0.821 42 A HN 0.226 nan 8.150 nan 0.000 0.443 43 D N -0.589 119.833 120.400 0.036 0.000 2.271 43 D HA 0.037 4.679 4.640 0.002 0.000 0.206 43 D C -0.218 176.109 176.300 0.046 0.000 0.967 43 D CA 0.716 54.732 54.000 0.027 0.000 0.867 43 D CB -0.142 40.660 40.800 0.003 0.000 0.960 43 D HN 0.445 nan 8.370 nan 0.000 0.509 44 N N 0.320 119.063 118.700 0.072 0.000 2.765 44 N HA 0.136 4.877 4.740 0.002 0.000 0.277 44 N C 0.305 175.900 175.510 0.143 0.000 1.750 44 N CA -0.072 53.037 53.050 0.098 0.000 0.827 44 N CB 1.204 39.752 38.487 0.101 0.000 1.200 44 N HN -0.197 nan 8.380 nan 0.000 0.494 45 Q N 0.531 120.396 119.800 0.109 0.000 2.297 45 Q HA -0.204 4.137 4.340 0.002 0.000 0.208 45 Q C 1.724 177.774 176.000 0.084 0.000 0.981 45 Q CA 1.053 56.915 55.803 0.099 0.000 0.876 45 Q CB 0.050 28.820 28.738 0.053 0.000 0.921 45 Q HN 0.565 nan 8.270 nan 0.000 0.446 46 E N 0.231 120.478 120.200 0.078 0.000 2.409 46 E HA -0.149 4.202 4.350 0.002 0.000 0.198 46 E C 1.285 177.910 176.600 0.041 0.000 1.024 46 E CA 1.607 58.031 56.400 0.039 0.000 0.861 46 E CB -0.375 29.353 29.700 0.046 0.000 0.788 46 E HN 0.481 nan 8.360 nan 0.000 0.521 47 T N -1.729 112.939 114.554 0.190 0.000 3.065 47 T HA 0.182 4.533 4.350 0.002 0.000 0.252 47 T C 2.071 177.018 174.700 0.412 0.000 1.099 47 T CA -0.004 62.324 62.100 0.380 0.000 1.063 47 T CB -0.423 68.797 68.868 0.586 0.000 0.948 47 T HN 0.088 nan 8.240 nan 0.000 0.506 48 I N 2.118 122.817 120.570 0.215 0.000 2.194 48 I HA -0.109 4.062 4.170 0.002 0.000 0.246 48 I C 2.971 179.115 176.117 0.045 0.000 1.093 48 I CA 1.558 62.875 61.300 0.029 0.000 1.355 48 I CB -0.811 37.105 38.000 -0.141 0.000 1.046 48 I HN 0.454 nan 8.210 nan 0.000 0.413 49 G N -0.188 108.578 108.800 -0.058 0.000 2.450 49 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 49 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 49 G C 1.386 176.238 174.900 -0.080 0.000 1.130 49 G CA 0.633 45.664 45.100 -0.116 0.000 0.760 49 G HN 0.311 nan 8.290 nan 0.000 0.557 50 Y N -0.513 119.787 120.300 -0.000 0.000 2.421 50 Y HA 0.117 4.668 4.550 0.001 0.000 0.292 50 Y C 1.361 177.037 175.900 -0.373 0.000 1.136 50 Y CA 0.106 58.078 58.100 -0.212 0.000 1.255 50 Y CB -0.220 38.019 38.460 -0.370 0.000 0.991 50 Y HN 0.207 nan 8.280 nan 0.000 0.552 51 F N 0.193 120.221 119.950 0.129 0.000 2.819 51 F HA 0.210 4.739 4.527 0.003 0.000 0.294 51 F C 1.801 177.573 175.800 -0.046 0.000 1.166 51 F CA -0.604 57.413 58.000 0.028 0.000 1.374 51 F CB -0.238 38.775 39.000 0.022 0.000 0.956 51 F HN -0.054 nan 8.300 nan 0.000 0.509 52 K N 1.089 121.530 120.400 0.067 0.000 2.152 52 K HA -0.213 4.108 4.320 0.002 0.000 0.206 52 K C 2.146 178.761 176.600 0.026 0.000 1.048 52 K CA 1.336 57.636 56.287 0.022 0.000 0.933 52 K CB -0.184 32.316 32.500 -0.001 0.000 0.721 52 K HN 0.300 nan 8.250 nan 0.000 0.447 53 R N 0.993 121.515 120.500 0.036 0.000 2.159 53 R HA -0.072 4.270 4.340 0.002 0.000 0.237 53 R C 1.989 178.317 176.300 0.046 0.000 1.131 53 R CA 1.252 57.375 56.100 0.037 0.000 0.982 53 R CB -0.211 30.114 30.300 0.041 0.000 0.868 53 R HN 0.328 nan 8.270 nan 0.000 0.453 54 L N -0.188 121.071 121.223 0.060 0.000 2.554 54 L HA 0.156 4.498 4.340 0.002 0.000 0.226 54 L C 1.383 178.264 176.870 0.018 0.000 1.137 54 L CA 0.388 55.259 54.840 0.051 0.000 0.863 54 L CB -0.443 41.652 42.059 0.061 0.000 0.985 54 L HN 0.531 nan 8.230 nan 0.000 0.451 55 G N 1.067 109.868 108.800 0.003 0.000 2.498 55 G HA2 -0.334 3.627 3.960 0.002 0.000 0.245 55 G HA3 -0.334 3.627 3.960 0.002 0.000 0.245 55 G C -0.107 174.767 174.900 -0.044 0.000 1.204 55 G CA -0.020 45.072 45.100 -0.014 0.000 0.933 55 G HN 0.315 nan 8.290 nan 0.000 0.574 56 N N 1.278 119.954 118.700 -0.040 0.000 2.482 56 N HA 0.317 5.058 4.740 0.002 0.000 0.242 56 N C 1.717 177.183 175.510 -0.073 0.000 1.100 56 N CA 0.576 53.589 53.050 -0.062 0.000 0.946 56 N CB 0.943 39.405 38.487 -0.041 0.000 1.227 56 N HN 1.390 nan 8.380 nan 0.000 0.508 57 V N 1.535 121.361 119.914 -0.147 0.000 3.241 57 V HA -0.089 4.032 4.120 0.002 0.000 0.269 57 V C 1.752 177.806 176.094 -0.067 0.000 1.151 57 V CA 1.561 63.768 62.300 -0.154 0.000 1.158 57 V CB -1.153 30.372 31.823 -0.497 0.000 0.764 57 V HN 0.622 nan 8.190 nan 0.000 0.508 58 S N -0.533 115.125 115.700 -0.069 0.000 2.515 58 S HA -0.097 4.375 4.470 0.002 0.000 0.231 58 S C 1.782 176.382 174.600 -0.001 0.000 0.987 58 S CA 0.688 58.875 58.200 -0.022 0.000 0.936 58 S CB -0.472 62.711 63.200 -0.028 0.000 0.766 58 S HN 0.660 nan 8.310 nan 0.000 0.528 59 Q N 1.204 121.001 119.800 -0.004 0.000 2.436 59 Q HA 0.146 4.488 4.340 0.002 0.000 0.209 59 Q C 1.719 177.729 176.000 0.017 0.000 0.965 59 Q CA 0.647 56.453 55.803 0.005 0.000 0.910 59 Q CB -0.806 27.934 28.738 0.003 0.000 0.980 59 Q HN 0.734 nan 8.270 nan 0.000 0.491 60 G N 1.544 110.362 108.800 0.031 0.000 2.596 60 G HA2 -0.444 3.517 3.960 0.002 0.000 0.295 60 G HA3 -0.444 3.517 3.960 0.002 0.000 0.295 60 G C 0.729 175.649 174.900 0.034 0.000 1.240 60 G CA 0.677 45.800 45.100 0.038 0.000 0.985 60 G HN 0.378 nan 8.290 nan 0.000 0.555 61 M N 1.119 120.732 119.600 0.023 0.000 2.260 61 M HA 0.138 4.619 4.480 0.002 0.000 0.261 61 M C 2.671 178.984 176.300 0.021 0.000 1.066 61 M CA 2.890 58.202 55.300 0.020 0.000 1.082 61 M CB -0.656 31.949 32.600 0.010 0.000 1.388 61 M HN 1.290 nan 8.290 nan 0.000 0.419 62 A N -0.264 122.567 122.820 0.018 0.000 2.066 62 A HA -0.054 4.267 4.320 0.002 0.000 0.218 62 A C 1.198 178.794 177.584 0.020 0.000 1.157 62 A CA 0.819 52.866 52.037 0.016 0.000 0.670 62 A CB -0.870 18.136 19.000 0.011 0.000 0.804 62 A HN 0.587 nan 8.150 nan 0.000 0.453 63 N N 0.829 119.545 118.700 0.026 0.000 2.401 63 N HA 0.062 4.803 4.740 0.002 0.000 0.255 63 N C -0.412 175.123 175.510 0.041 0.000 1.110 63 N CA -0.116 52.952 53.050 0.030 0.000 0.949 63 N CB 0.676 39.181 38.487 0.030 0.000 1.110 63 N HN 0.119 nan 8.380 nan 0.000 0.490 64 D N 3.372 123.795 120.400 0.038 0.000 2.144 64 D HA -0.119 4.522 4.640 0.002 0.000 0.199 64 D C 1.236 177.573 176.300 0.062 0.000 0.984 64 D CA 1.385 55.412 54.000 0.044 0.000 0.834 64 D CB 0.351 41.172 40.800 0.036 0.000 0.955 64 D HN 0.607 nan 8.370 nan 0.000 0.465 65 K N -0.032 120.406 120.400 0.064 0.000 2.097 65 K HA -0.087 4.234 4.320 0.002 0.000 0.205 65 K C 2.026 178.702 176.600 0.126 0.000 1.050 65 K CA 0.343 56.683 56.287 0.088 0.000 0.938 65 K CB -0.146 32.398 32.500 0.073 0.000 0.718 65 K HN 0.051 nan 8.250 nan 0.000 0.442 66 L N 1.533 122.820 121.223 0.107 0.000 2.056 66 L HA -0.132 4.209 4.340 0.002 0.000 0.207 66 L C 2.349 179.312 176.870 0.156 0.000 1.078 66 L CA 1.601 56.525 54.840 0.141 0.000 0.749 66 L CB -0.336 41.789 42.059 0.111 0.000 0.901 66 L HN 0.009 nan 8.230 nan 0.000 0.433 67 R N -0.847 119.716 120.500 0.105 0.000 2.075 67 R HA -0.093 4.248 4.340 0.002 0.000 0.232 67 R C 2.183 178.540 176.300 0.094 0.000 1.126 67 R CA 1.319 57.468 56.100 0.082 0.000 0.963 67 R CB -0.724 29.610 30.300 0.057 0.000 0.858 67 R HN 0.534 nan 8.270 nan 0.000 0.435 68 G N -0.720 108.144 108.800 0.106 0.000 2.418 68 G HA2 -0.339 3.622 3.960 0.002 0.000 0.217 68 G HA3 -0.339 3.622 3.960 0.002 0.000 0.217 68 G C 1.231 176.205 174.900 0.124 0.000 1.158 68 G CA 1.255 46.417 45.100 0.102 0.000 0.771 68 G HN 0.521 nan 8.290 nan 0.000 0.545 69 H N 0.923 120.045 119.070 0.087 0.000 2.321 69 H HA -0.017 4.539 4.556 0.001 0.000 0.300 69 H C 2.704 178.085 175.328 0.087 0.000 1.087 69 H CA 2.105 58.217 56.048 0.106 0.000 1.319 69 H CB -0.104 29.741 29.762 0.138 0.000 1.379 69 H HN 0.276 nan 8.280 nan 0.000 0.501 70 S N -0.057 115.666 115.700 0.038 0.000 2.368 70 S HA -0.097 4.374 4.470 0.002 0.000 0.224 70 S C 2.277 176.846 174.600 -0.052 0.000 1.029 70 S CA 1.281 59.457 58.200 -0.041 0.000 0.988 70 S CB -0.218 63.005 63.200 0.039 0.000 0.838 70 S HN 0.397 nan 8.310 nan 0.000 0.462 71 I N 1.471 122.053 120.570 0.020 0.000 2.179 71 I HA -0.202 3.969 4.170 0.002 0.000 0.242 71 I C 2.494 178.709 176.117 0.163 0.000 1.088 71 I CA 1.213 62.568 61.300 0.090 0.000 1.357 71 I CB -0.802 37.281 38.000 0.137 0.000 1.051 71 I HN 0.267 nan 8.210 nan 0.000 0.409 72 T N 1.283 115.891 114.554 0.091 0.000 2.788 72 T HA -0.190 4.161 4.350 0.002 0.000 0.268 72 T C 1.953 176.661 174.700 0.013 0.000 1.044 72 T CA 1.247 63.411 62.100 0.106 0.000 1.139 72 T CB -0.376 68.517 68.868 0.043 0.000 0.867 72 T HN 0.331 nan 8.240 nan 0.000 0.454 73 L N 0.525 121.648 121.223 -0.166 0.000 2.079 73 L HA -0.111 4.231 4.340 0.002 0.000 0.210 73 L C 2.249 179.019 176.870 -0.167 0.000 1.081 73 L CA 1.393 56.100 54.840 -0.222 0.000 0.752 73 L CB -0.358 41.526 42.059 -0.293 0.000 0.896 73 L HN 0.186 nan 8.230 nan 0.000 0.433 74 M N -1.363 118.185 119.600 -0.086 0.000 2.279 74 M HA -0.204 4.277 4.480 0.002 0.000 0.264 74 M C 2.101 178.329 176.300 -0.119 0.000 1.062 74 M CA 1.611 56.887 55.300 -0.039 0.000 1.099 74 M CB -1.155 31.406 32.600 -0.064 0.000 1.394 74 M HN 0.321 nan 8.290 nan 0.000 0.426 75 Y N 0.179 120.467 120.300 -0.020 0.000 2.457 75 Y HA 0.040 4.591 4.550 0.003 0.000 0.292 75 Y C 2.534 178.326 175.900 -0.180 0.000 1.125 75 Y CA 1.022 59.107 58.100 -0.024 0.000 1.254 75 Y CB -0.638 37.827 38.460 0.009 0.000 1.012 75 Y HN 0.252 nan 8.280 nan 0.000 0.555 76 A N 0.099 122.758 122.820 -0.268 0.000 1.898 76 A HA -0.127 4.194 4.320 0.002 0.000 0.216 76 A C 2.137 179.111 177.584 -1.017 0.000 1.181 76 A CA 1.364 52.910 52.037 -0.819 0.000 0.620 76 A CB -0.945 17.196 19.000 -1.432 0.000 0.819 76 A HN 0.453 nan 8.150 nan 0.000 0.442 77 L N -1.045 119.745 121.223 -0.721 0.000 2.093 77 L HA -0.219 4.122 4.340 0.002 0.000 0.208 77 L C 2.816 179.244 176.870 -0.736 0.000 1.085 77 L CA 1.617 56.032 54.840 -0.708 0.000 0.755 77 L CB -0.555 41.177 42.059 -0.546 0.000 0.904 77 L HN 0.469 nan 8.230 nan 0.000 0.435 78 Q N 0.867 120.375 119.800 -0.486 0.000 2.112 78 Q HA -0.259 4.082 4.340 0.002 0.000 0.206 78 Q C 2.008 177.918 176.000 -0.150 0.000 0.987 78 Q CA 2.040 57.706 55.803 -0.228 0.000 0.858 78 Q CB -0.299 28.489 28.738 0.085 0.000 0.905 78 Q HN 0.355 nan 8.270 nan 0.000 0.420 79 N N -0.673 117.956 118.700 -0.119 0.000 2.069 79 N HA -0.151 4.590 4.740 0.002 0.000 0.191 79 N C 1.381 176.951 175.510 0.100 0.000 1.031 79 N CA 1.518 54.581 53.050 0.021 0.000 0.852 79 N CB -0.363 38.171 38.487 0.078 0.000 1.018 79 N HN 0.248 nan 8.380 nan 0.000 0.423 80 F N 1.351 121.244 119.950 -0.095 0.000 2.102 80 F HA -0.080 4.447 4.527 0.001 0.000 0.298 80 F C 2.372 178.057 175.800 -0.192 0.000 1.105 80 F CA 0.335 58.260 58.000 -0.124 0.000 1.239 80 F CB -0.986 37.917 39.000 -0.162 0.000 0.991 80 F HN 0.028 nan 8.300 nan 0.000 0.474 81 I N 0.341 120.844 120.570 -0.111 0.000 2.208 81 I HA -0.273 3.898 4.170 0.002 0.000 0.245 81 I C 1.960 178.027 176.117 -0.084 0.000 1.097 81 I CA 1.541 62.712 61.300 -0.215 0.000 1.363 81 I CB -1.293 36.421 38.000 -0.476 0.000 1.051 81 I HN 0.101 nan 8.210 nan 0.000 0.413 82 D N 0.417 120.798 120.400 -0.033 0.000 2.219 82 D HA -0.144 4.498 4.640 0.002 0.000 0.205 82 D C 1.940 178.254 176.300 0.023 0.000 0.970 82 D CA 0.821 54.833 54.000 0.020 0.000 0.851 82 D CB -0.105 40.727 40.800 0.052 0.000 0.943 82 D HN 0.370 nan 8.370 nan 0.000 0.488 83 Q N -0.062 119.757 119.800 0.032 0.000 2.360 83 Q HA 0.159 4.500 4.340 0.002 0.000 0.202 83 Q C 2.207 178.198 176.000 -0.014 0.000 0.915 83 Q CA -0.127 55.693 55.803 0.028 0.000 0.943 83 Q CB 0.144 28.919 28.738 0.062 0.000 1.064 83 Q HN 0.382 nan 8.270 nan 0.000 0.511 84 L N 0.573 121.772 121.223 -0.041 0.000 2.127 84 L HA -0.197 4.144 4.340 0.002 0.000 0.211 84 L C 1.078 177.907 176.870 -0.069 0.000 1.089 84 L CA 1.158 55.951 54.840 -0.078 0.000 0.757 84 L CB -0.134 41.865 42.059 -0.100 0.000 0.899 84 L HN 0.108 nan 8.230 nan 0.000 0.434 85 D N -0.760 119.615 120.400 -0.041 0.000 2.340 85 D HA -0.019 4.622 4.640 0.002 0.000 0.220 85 D C 0.477 176.762 176.300 -0.025 0.000 1.039 85 D CA 0.491 54.471 54.000 -0.034 0.000 0.866 85 D CB -0.002 40.786 40.800 -0.019 0.000 0.913 85 D HN 0.131 nan 8.370 nan 0.000 0.523 86 N N 0.474 119.162 118.700 -0.019 0.000 2.664 86 N HA 0.154 4.895 4.740 0.002 0.000 0.257 86 N C -2.193 173.315 175.510 -0.004 0.000 1.108 86 N CA -1.852 51.198 53.050 0.000 0.000 0.822 86 N CB 1.925 40.422 38.487 0.018 0.000 1.199 86 N HN -0.284 nan 8.380 nan 0.000 0.529 87 P HA -0.135 nan 4.420 nan 0.000 0.217 87 P C 0.608 177.950 177.300 0.069 0.000 1.151 87 P CA 1.206 64.261 63.100 -0.076 0.000 0.849 87 P CB 0.471 32.008 31.700 -0.272 0.000 0.787 88 D N -0.902 119.590 120.400 0.153 0.000 2.117 88 D HA -0.139 4.503 4.640 0.002 0.000 0.198 88 D C 1.425 177.774 176.300 0.081 0.000 0.982 88 D CA 1.153 55.248 54.000 0.159 0.000 0.828 88 D CB -0.514 40.350 40.800 0.107 0.000 0.967 88 D HN 0.200 nan 8.370 nan 0.000 0.464 89 D N 0.461 120.896 120.400 0.057 0.000 2.123 89 D HA -0.084 4.557 4.640 0.002 0.000 0.200 89 D C 2.213 178.542 176.300 0.048 0.000 0.976 89 D CA 0.123 54.151 54.000 0.048 0.000 0.831 89 D CB -0.339 40.488 40.800 0.044 0.000 0.974 89 D HN 0.092 nan 8.370 nan 0.000 0.469 90 L N 0.887 122.124 121.223 0.024 0.000 2.013 90 L HA -0.182 4.159 4.340 0.002 0.000 0.212 90 L C 2.251 179.107 176.870 -0.023 0.000 1.073 90 L CA 1.426 56.259 54.840 -0.011 0.000 0.753 90 L CB -0.554 41.457 42.059 -0.080 0.000 0.890 90 L HN -0.121 nan 8.230 nan 0.000 0.432 91 V N -0.227 119.686 119.914 -0.002 0.000 2.287 91 V HA -0.386 3.736 4.120 0.002 0.000 0.248 91 V C 2.853 178.957 176.094 0.017 0.000 1.053 91 V CA 1.872 64.177 62.300 0.009 0.000 1.027 91 V CB -1.120 30.756 31.823 0.088 0.000 0.646 91 V HN 0.884 nan 8.190 nan 0.000 0.447 92 C N -1.628 117.691 119.300 0.033 0.000 2.432 92 C HA 0.010 4.471 4.460 0.002 0.000 0.280 92 C C 2.491 177.501 174.990 0.034 0.000 1.353 92 C CA 0.367 59.399 59.018 0.023 0.000 1.766 92 C CB -1.214 26.536 27.740 0.017 0.000 1.924 92 C HN 0.314 nan 8.230 nan 0.000 0.509 93 V N 0.954 120.920 119.914 0.087 0.000 2.535 93 V HA -0.085 4.037 4.120 0.002 0.000 0.246 93 V C 2.823 179.096 176.094 0.297 0.000 1.045 93 V CA 1.805 64.211 62.300 0.177 0.000 1.058 93 V CB -0.231 31.772 31.823 0.300 0.000 0.689 93 V HN 0.516 nan 8.190 nan 0.000 0.461 94 V N 0.159 120.169 119.914 0.161 0.000 2.332 94 V HA -0.285 3.836 4.120 0.002 0.000 0.248 94 V C 2.411 178.553 176.094 0.081 0.000 1.055 94 V CA 2.210 64.548 62.300 0.064 0.000 1.038 94 V CB -0.622 31.073 31.823 -0.214 0.000 0.651 94 V HN 0.642 nan 8.190 nan 0.000 0.450 95 E N -0.216 119.998 120.200 0.023 0.000 2.118 95 E HA -0.255 4.097 4.350 0.002 0.000 0.195 95 E C 2.313 178.914 176.600 0.002 0.000 0.992 95 E CA 1.054 57.456 56.400 0.003 0.000 0.804 95 E CB -0.210 29.483 29.700 -0.011 0.000 0.741 95 E HN 0.395 nan 8.360 nan 0.000 0.458 96 K N 0.943 121.323 120.400 -0.033 0.000 2.002 96 K HA -0.155 4.167 4.320 0.002 0.000 0.209 96 K C 1.913 178.433 176.600 -0.133 0.000 1.048 96 K CA 1.343 57.541 56.287 -0.148 0.000 0.930 96 K CB -0.277 32.049 32.500 -0.290 0.000 0.714 96 K HN 0.064 nan 8.250 nan 0.000 0.438 97 F N 1.137 121.185 119.950 0.162 0.000 2.234 97 F HA -0.067 4.462 4.527 0.004 0.000 0.299 97 F C 2.512 178.456 175.800 0.240 0.000 1.087 97 F CA 1.003 59.145 58.000 0.237 0.000 1.340 97 F CB -0.819 38.386 39.000 0.343 0.000 1.031 97 F HN 0.125 nan 8.300 nan 0.000 0.500 98 A N 0.130 123.087 122.820 0.230 0.000 1.892 98 A HA -0.183 4.138 4.320 0.002 0.000 0.218 98 A C 2.401 180.057 177.584 0.119 0.000 1.188 98 A CA 2.168 54.254 52.037 0.082 0.000 0.631 98 A CB -1.310 17.670 19.000 -0.032 0.000 0.822 98 A HN 0.174 nan 8.150 nan 0.000 0.447 99 V N 0.713 120.673 119.914 0.076 0.000 2.392 99 V HA -0.342 3.779 4.120 0.002 0.000 0.249 99 V C 2.125 178.252 176.094 0.055 0.000 1.059 99 V CA 2.370 64.696 62.300 0.043 0.000 1.051 99 V CB -1.271 30.555 31.823 0.004 0.000 0.658 99 V HN 0.675 nan 8.190 nan 0.000 0.455 100 N N -0.866 117.889 118.700 0.092 0.000 2.205 100 N HA -0.186 4.555 4.740 0.002 0.000 0.186 100 N C 1.715 177.164 175.510 -0.100 0.000 1.015 100 N CA 1.450 54.512 53.050 0.021 0.000 0.862 100 N CB -0.164 38.372 38.487 0.082 0.000 0.986 100 N HN 0.642 nan 8.380 nan 0.000 0.429 101 H N -0.249 118.872 119.070 0.084 0.000 2.451 101 H HA 0.210 4.768 4.556 0.002 0.000 0.294 101 H C 1.856 177.185 175.328 0.001 0.000 1.028 101 H CA 0.390 56.473 56.048 0.059 0.000 1.349 101 H CB 0.142 29.972 29.762 0.113 0.000 1.444 101 H HN 0.089 nan 8.280 nan 0.000 0.538 102 I N 0.749 121.379 120.570 0.101 0.000 2.208 102 I HA -0.294 3.877 4.170 0.002 0.000 0.245 102 I C 2.315 178.441 176.117 0.015 0.000 1.097 102 I CA 1.885 63.208 61.300 0.039 0.000 1.363 102 I CB -0.360 37.654 38.000 0.023 0.000 1.051 102 I HN 0.451 nan 8.210 nan 0.000 0.413 103 T N -1.749 112.808 114.554 0.005 0.000 2.962 103 T HA -0.143 4.209 4.350 0.002 0.000 0.270 103 T C 1.782 176.470 174.700 -0.021 0.000 1.088 103 T CA 0.865 62.960 62.100 -0.008 0.000 1.127 103 T CB -0.235 68.626 68.868 -0.012 0.000 0.883 103 T HN 0.154 nan 8.240 nan 0.000 0.493 104 R N 0.632 121.106 120.500 -0.043 0.000 2.359 104 R HA 0.280 4.621 4.340 0.002 0.000 0.231 104 R C 0.141 176.398 176.300 -0.072 0.000 0.913 104 R CA -0.115 55.940 56.100 -0.075 0.000 1.075 104 R CB 0.051 30.255 30.300 -0.160 0.000 1.087 104 R HN 0.137 nan 8.270 nan 0.000 0.515 105 K N -0.143 120.241 120.400 -0.028 0.000 3.192 105 K HA -0.163 4.158 4.320 0.002 0.000 0.278 105 K C -0.636 175.941 176.600 -0.038 0.000 1.164 105 K CA 0.581 56.864 56.287 -0.006 0.000 0.816 105 K CB -2.030 30.492 32.500 0.037 0.000 1.256 105 K HN 0.138 nan 8.250 nan 0.000 0.497 106 I N 1.815 122.355 120.570 -0.050 0.000 2.337 106 I HA 0.061 4.232 4.170 0.002 0.000 0.291 106 I C 1.503 177.651 176.117 0.051 0.000 1.046 106 I CA -0.344 60.936 61.300 -0.032 0.000 1.324 106 I CB 0.763 38.804 38.000 0.070 0.000 1.409 106 I HN 0.225 nan 8.210 nan 0.000 0.494 107 S N 5.041 120.776 115.700 0.058 0.000 2.624 107 S HA 0.428 4.899 4.470 0.002 0.000 0.263 107 S C 1.363 176.017 174.600 0.090 0.000 1.287 107 S CA -0.054 58.184 58.200 0.064 0.000 0.990 107 S CB 1.435 64.676 63.200 0.068 0.000 0.950 107 S HN 0.685 nan 8.310 nan 0.000 0.561 108 A N 1.627 124.481 122.820 0.057 0.000 1.908 108 A HA 0.081 4.402 4.320 0.002 0.000 0.218 108 A C 2.413 180.070 177.584 0.121 0.000 1.181 108 A CA 2.001 54.077 52.037 0.065 0.000 0.627 108 A CB -1.743 17.272 19.000 0.024 0.000 0.818 108 A HN 1.372 nan 8.150 nan 0.000 0.445 109 A N -0.585 122.292 122.820 0.095 0.000 1.902 109 A HA -0.163 4.158 4.320 0.002 0.000 0.217 109 A C 1.985 179.639 177.584 0.117 0.000 1.181 109 A CA 1.588 53.683 52.037 0.095 0.000 0.623 109 A CB -0.470 18.575 19.000 0.075 0.000 0.818 109 A HN 0.609 nan 8.150 nan 0.000 0.443 110 E N -1.516 118.763 120.200 0.130 0.000 2.106 110 E HA -0.144 4.208 4.350 0.002 0.000 0.192 110 E C 1.746 178.431 176.600 0.143 0.000 0.984 110 E CA 0.917 57.399 56.400 0.137 0.000 0.806 110 E CB -0.233 29.551 29.700 0.140 0.000 0.750 110 E HN 0.691 nan 8.360 nan 0.000 0.458 111 F N 1.288 121.250 119.950 0.021 0.000 2.126 111 F HA -0.120 4.410 4.527 0.004 0.000 0.299 111 F C 2.206 178.016 175.800 0.016 0.000 1.096 111 F CA 1.736 59.736 58.000 -0.001 0.000 1.255 111 F CB -0.385 38.586 39.000 -0.048 0.000 0.997 111 F HN -0.027 nan 8.300 nan 0.000 0.479 112 G N -0.137 108.766 108.800 0.173 0.000 2.527 112 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 112 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 112 G C 1.594 176.503 174.900 0.015 0.000 1.117 112 G CA 0.522 45.676 45.100 0.090 0.000 0.759 112 G HN 0.348 nan 8.290 nan 0.000 0.556 113 K N -0.537 119.865 120.400 0.002 0.000 2.360 113 K HA 0.010 4.331 4.320 0.002 0.000 0.201 113 K C 2.004 178.568 176.600 -0.061 0.000 1.046 113 K CA 0.290 56.574 56.287 -0.005 0.000 0.945 113 K CB -0.060 32.460 32.500 0.033 0.000 0.750 113 K HN 0.343 nan 8.250 nan 0.000 0.464 114 I N 1.816 122.302 120.570 -0.140 0.000 2.676 114 I HA -0.199 3.972 4.170 0.002 0.000 0.259 114 I C 1.341 177.395 176.117 -0.106 0.000 1.194 114 I CA 0.987 62.180 61.300 -0.177 0.000 1.473 114 I CB -0.169 37.637 38.000 -0.324 0.000 1.096 114 I HN 0.138 nan 8.210 nan 0.000 0.443 115 N N 0.850 119.519 118.700 -0.050 0.000 2.149 115 N HA -0.138 4.603 4.740 0.002 0.000 0.188 115 N C 1.903 177.403 175.510 -0.017 0.000 1.019 115 N CA 1.477 54.524 53.050 -0.005 0.000 0.857 115 N CB -0.733 37.774 38.487 0.033 0.000 0.997 115 N HN 0.527 nan 8.380 nan 0.000 0.426 116 G N 1.888 110.674 108.800 -0.023 0.000 2.433 116 G HA2 -0.167 3.795 3.960 0.002 0.000 0.216 116 G HA3 -0.167 3.795 3.960 0.002 0.000 0.216 116 G C -0.737 174.134 174.900 -0.048 0.000 1.186 116 G CA 0.547 45.633 45.100 -0.023 0.000 0.779 116 G HN 0.342 nan 8.290 nan 0.000 0.543 117 P HA -0.034 nan 4.420 nan 0.000 0.216 117 P C 1.901 179.127 177.300 -0.123 0.000 1.150 117 P CA 0.736 63.771 63.100 -0.109 0.000 0.837 117 P CB -0.038 31.572 31.700 -0.150 0.000 0.786 118 I N -0.478 120.013 120.570 -0.131 0.000 2.252 118 I HA -0.249 3.922 4.170 0.002 0.000 0.245 118 I C 2.466 178.500 176.117 -0.138 0.000 1.102 118 I CA 1.432 62.619 61.300 -0.188 0.000 1.385 118 I CB -0.455 37.425 38.000 -0.198 0.000 1.064 118 I HN -0.063 nan 8.210 nan 0.000 0.414 119 K N 1.554 121.920 120.400 -0.057 0.000 2.063 119 K HA -0.220 4.101 4.320 0.002 0.000 0.208 119 K C 2.075 178.665 176.600 -0.016 0.000 1.048 119 K CA 1.573 57.856 56.287 -0.006 0.000 0.928 119 K CB 0.051 32.564 32.500 0.022 0.000 0.713 119 K HN 0.221 nan 8.250 nan 0.000 0.442 120 K N 0.037 120.415 120.400 -0.038 0.000 2.057 120 K HA -0.073 4.248 4.320 0.002 0.000 0.206 120 K C 2.028 178.599 176.600 -0.048 0.000 1.050 120 K CA 1.248 57.513 56.287 -0.035 0.000 0.935 120 K CB 0.014 32.489 32.500 -0.043 0.000 0.715 120 K HN -0.024 nan 8.250 nan 0.000 0.439 121 V N 1.977 121.841 119.914 -0.084 0.000 2.343 121 V HA -0.229 3.892 4.120 0.002 0.000 0.247 121 V C 2.221 178.275 176.094 -0.068 0.000 1.051 121 V CA 1.538 63.779 62.300 -0.098 0.000 1.036 121 V CB -0.387 31.345 31.823 -0.151 0.000 0.654 121 V HN 0.268 nan 8.190 nan 0.000 0.451 122 L N 0.104 121.285 121.223 -0.070 0.000 2.012 122 L HA -0.191 4.150 4.340 0.002 0.000 0.210 122 L C 2.706 179.646 176.870 0.117 0.000 1.073 122 L CA 1.729 56.588 54.840 0.032 0.000 0.748 122 L CB -0.777 41.303 42.059 0.035 0.000 0.891 122 L HN 0.369 nan 8.230 nan 0.000 0.431 123 A N -0.128 122.726 122.820 0.057 0.000 1.972 123 A HA -0.212 4.109 4.320 0.002 0.000 0.219 123 A C 2.481 180.067 177.584 0.004 0.000 1.169 123 A CA 1.777 53.837 52.037 0.039 0.000 0.635 123 A CB -0.666 18.350 19.000 0.026 0.000 0.810 123 A HN 0.542 nan 8.150 nan 0.000 0.446 124 S N -0.915 114.781 115.700 -0.005 0.000 2.469 124 S HA -0.068 4.403 4.470 0.002 0.000 0.238 124 S C 1.245 175.826 174.600 -0.031 0.000 0.998 124 S CA 1.278 59.463 58.200 -0.025 0.000 0.957 124 S CB -0.075 63.104 63.200 -0.034 0.000 0.764 124 S HN 0.372 nan 8.310 nan 0.000 0.514 125 K N 1.187 121.584 120.400 -0.004 0.000 2.455 125 K HA 0.304 4.625 4.320 0.002 0.000 0.206 125 K C -0.189 176.266 176.600 -0.240 0.000 1.027 125 K CA 0.007 56.271 56.287 -0.037 0.000 1.113 125 K CB -0.611 31.974 32.500 0.142 0.000 0.850 125 K HN 0.565 nan 8.250 nan 0.000 0.503 126 N N 0.140 118.728 118.700 -0.186 0.000 2.741 126 N HA -0.192 4.550 4.740 0.002 0.000 0.250 126 N C -1.045 174.230 175.510 -0.392 0.000 1.115 126 N CA 0.307 53.205 53.050 -0.253 0.000 0.724 126 N CB -1.544 36.780 38.487 -0.271 0.000 1.090 126 N HN 0.100 nan 8.380 nan 0.000 0.558 127 F N 0.919 120.796 119.950 -0.122 0.000 2.411 127 F HA 0.509 5.036 4.527 0.000 0.000 0.355 127 F C 1.668 177.510 175.800 0.070 0.000 1.117 127 F CA -0.170 57.729 58.000 -0.168 0.000 1.139 127 F CB 0.922 39.717 39.000 -0.343 0.000 1.120 127 F HN 0.034 nan 8.300 nan 0.000 0.493 128 G N 1.838 110.854 108.800 0.361 0.000 2.509 128 G HA2 0.061 4.023 3.960 0.002 0.000 0.269 128 G HA3 0.061 4.023 3.960 0.002 0.000 0.269 128 G C 0.538 175.619 174.900 0.303 0.000 1.416 128 G CA -0.401 44.861 45.100 0.270 0.000 1.052 128 G HN 0.500 nan 8.290 nan 0.000 0.542 129 D N -0.652 119.857 120.400 0.182 0.000 2.149 129 D HA -0.111 4.531 4.640 0.002 0.000 0.198 129 D C 2.093 178.464 176.300 0.118 0.000 0.990 129 D CA 0.931 55.011 54.000 0.132 0.000 0.839 129 D CB -0.016 40.832 40.800 0.080 0.000 0.948 129 D HN 0.455 nan 8.370 nan 0.000 0.460 130 K N -0.276 120.172 120.400 0.081 0.000 2.063 130 K HA -0.197 4.124 4.320 0.002 0.000 0.208 130 K C 2.030 178.575 176.600 -0.092 0.000 1.048 130 K CA 1.153 57.403 56.287 -0.062 0.000 0.928 130 K CB -0.112 32.267 32.500 -0.202 0.000 0.713 130 K HN 0.189 nan 8.250 nan 0.000 0.442 131 Y N -0.025 120.377 120.300 0.170 0.000 2.220 131 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 131 Y C 2.357 178.429 175.900 0.286 0.000 1.129 131 Y CA 1.086 59.325 58.100 0.232 0.000 1.161 131 Y CB -0.368 38.267 38.460 0.292 0.000 0.997 131 Y HN 0.154 nan 8.280 nan 0.000 0.522 132 A N 0.459 123.490 122.820 0.351 0.000 1.933 132 A HA -0.228 4.093 4.320 0.002 0.000 0.218 132 A C 1.882 179.594 177.584 0.214 0.000 1.175 132 A CA 1.978 54.174 52.037 0.265 0.000 0.628 132 A CB -0.978 18.122 19.000 0.167 0.000 0.814 132 A HN 0.628 nan 8.150 nan 0.000 0.444 133 N N 0.220 119.002 118.700 0.136 0.000 2.120 133 N HA -0.074 4.667 4.740 0.002 0.000 0.188 133 N C 1.974 177.515 175.510 0.051 0.000 1.024 133 N CA 0.994 54.088 53.050 0.073 0.000 0.852 133 N CB -0.262 38.241 38.487 0.027 0.000 1.003 133 N HN 0.500 nan 8.380 nan 0.000 0.424 134 A N 0.733 123.573 122.820 0.034 0.000 1.877 134 A HA -0.142 4.180 4.320 0.002 0.000 0.216 134 A C 1.698 179.224 177.584 -0.097 0.000 1.186 134 A CA 1.120 53.112 52.037 -0.074 0.000 0.620 134 A CB -1.025 17.896 19.000 -0.132 0.000 0.822 134 A HN 0.421 nan 8.150 nan 0.000 0.443 135 W N -0.290 121.021 121.300 0.019 0.000 2.363 135 W HA -0.032 4.631 4.660 0.004 0.000 0.296 135 W C 2.748 179.273 176.519 0.011 0.000 1.212 135 W CA 1.501 58.857 57.345 0.018 0.000 1.260 135 W CB -0.258 29.221 29.460 0.032 0.000 1.131 135 W HN 0.385 nan 8.180 nan 0.000 0.530 136 A N 0.306 123.251 122.820 0.209 0.000 1.972 136 A HA -0.215 4.106 4.320 0.002 0.000 0.219 136 A C 1.852 179.473 177.584 0.061 0.000 1.169 136 A CA 1.787 53.899 52.037 0.125 0.000 0.635 136 A CB -0.580 18.477 19.000 0.095 0.000 0.810 136 A HN 0.333 nan 8.150 nan 0.000 0.446 137 K N -0.989 119.416 120.400 0.009 0.000 2.148 137 K HA -0.029 4.292 4.320 0.002 0.000 0.204 137 K C 1.827 178.382 176.600 -0.075 0.000 1.050 137 K CA 1.112 57.373 56.287 -0.043 0.000 0.942 137 K CB -0.237 32.217 32.500 -0.077 0.000 0.724 137 K HN 0.410 nan 8.250 nan 0.000 0.446 138 L N 0.686 121.851 121.223 -0.096 0.000 2.072 138 L HA -0.099 4.242 4.340 0.002 0.000 0.205 138 L C 1.890 178.736 176.870 -0.041 0.000 1.079 138 L CA 1.390 56.148 54.840 -0.138 0.000 0.752 138 L CB -0.238 41.672 42.059 -0.248 0.000 0.906 138 L HN -0.133 nan 8.230 nan 0.000 0.436 139 V N 0.423 120.392 119.914 0.090 0.000 2.392 139 V HA -0.303 3.818 4.120 0.002 0.000 0.249 139 V C 2.801 178.959 176.094 0.107 0.000 1.059 139 V CA 1.584 63.998 62.300 0.189 0.000 1.051 139 V CB -1.437 30.523 31.823 0.227 0.000 0.658 139 V HN 0.612 nan 8.190 nan 0.000 0.455 140 A N -0.322 122.520 122.820 0.037 0.000 2.015 140 A HA -0.112 4.209 4.320 0.002 0.000 0.219 140 A C 2.349 179.899 177.584 -0.057 0.000 1.163 140 A CA 1.710 53.748 52.037 0.001 0.000 0.646 140 A CB -0.485 18.511 19.000 -0.008 0.000 0.806 140 A HN 0.371 nan 8.150 nan 0.000 0.448 141 V N -0.282 119.570 119.914 -0.104 0.000 2.295 141 V HA -0.235 3.886 4.120 0.002 0.000 0.246 141 V C 2.551 178.535 176.094 -0.184 0.000 1.049 141 V CA 2.054 64.259 62.300 -0.160 0.000 1.024 141 V CB -0.922 30.763 31.823 -0.230 0.000 0.648 141 V HN 0.388 nan 8.190 nan 0.000 0.447 142 V N -0.322 119.464 119.914 -0.214 0.000 2.343 142 V HA -0.320 3.801 4.120 0.002 0.000 0.247 142 V C 2.449 178.357 176.094 -0.311 0.000 1.051 142 V CA 1.998 64.114 62.300 -0.308 0.000 1.036 142 V CB -0.917 30.647 31.823 -0.432 0.000 0.654 142 V HN 0.566 nan 8.190 nan 0.000 0.451 143 Q N 0.152 119.838 119.800 -0.190 0.000 2.181 143 Q HA -0.185 4.156 4.340 0.002 0.000 0.205 143 Q C 2.347 178.289 176.000 -0.097 0.000 0.980 143 Q CA 1.676 57.409 55.803 -0.116 0.000 0.862 143 Q CB -0.447 28.291 28.738 0.001 0.000 0.905 143 Q HN 0.692 nan 8.270 nan 0.000 0.429 144 A N 0.631 123.395 122.820 -0.092 0.000 2.125 144 A HA -0.007 4.314 4.320 0.002 0.000 0.219 144 A C 2.017 179.557 177.584 -0.074 0.000 1.156 144 A CA 1.381 53.377 52.037 -0.069 0.000 0.671 144 A CB -0.284 18.677 19.000 -0.066 0.000 0.794 144 A HN 0.361 nan 8.150 nan 0.000 0.459 145 A N -1.246 121.508 122.820 -0.109 0.000 2.308 145 A HA 0.567 4.889 4.320 0.002 0.000 0.217 145 A C 0.781 178.310 177.584 -0.091 0.000 1.216 145 A CA -0.150 51.831 52.037 -0.093 0.000 0.864 145 A CB -0.073 18.863 19.000 -0.107 0.000 0.902 145 A HN 0.394 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.159 121.223 -0.106 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 146 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502