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 1wws_1_A DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.776 176.870 -0.157 0.000 1.165 2 L CA 0.000 54.844 54.840 0.007 0.000 0.813 2 L CB 0.000 42.073 42.059 0.023 0.000 0.961 5 V N 0.967 121.007 119.914 0.211 0.000 2.332 5 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 5 V C 2.149 178.380 176.094 0.227 0.000 1.055 5 V CA 2.713 65.175 62.300 0.270 0.000 1.038 5 V CB -0.657 31.251 31.823 0.142 0.000 0.651 5 V HN 0.948 nan 8.190 nan 0.000 0.450 6 A N -0.387 122.516 122.820 0.139 0.000 1.933 6 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 6 A C 2.163 179.821 177.584 0.124 0.000 1.175 6 A CA 1.895 54.000 52.037 0.113 0.000 0.628 6 A CB -0.397 18.646 19.000 0.072 0.000 0.814 6 A HN 0.660 nan 8.150 nan 0.000 0.444 7 E N -1.380 118.875 120.200 0.092 0.000 2.107 7 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 7 E C 1.638 178.306 176.600 0.113 0.000 0.982 7 E CA 0.881 57.312 56.400 0.053 0.000 0.809 7 E CB -0.253 29.421 29.700 -0.043 0.000 0.756 7 E HN 0.627 nan 8.360 nan 0.000 0.459 8 F N 2.018 122.055 119.950 0.145 0.000 2.075 8 F HA -0.168 4.359 4.527 0.000 0.000 0.297 8 F C 2.206 178.217 175.800 0.352 0.000 1.113 8 F CA 1.451 59.595 58.000 0.241 0.000 1.218 8 F CB -0.349 38.787 39.000 0.227 0.000 0.984 8 F HN -0.015 nan 8.300 nan 0.000 0.472 9 E N -0.406 120.059 120.200 0.441 0.000 2.085 9 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 9 E C 2.324 179.092 176.600 0.280 0.000 0.994 9 E CA 1.300 57.884 56.400 0.307 0.000 0.801 9 E CB -0.312 29.493 29.700 0.175 0.000 0.743 9 E HN 0.320 nan 8.360 nan 0.000 0.453 10 R N 0.945 121.574 120.500 0.216 0.000 2.073 10 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 10 R C 2.367 178.769 176.300 0.170 0.000 1.134 10 R CA 1.037 57.232 56.100 0.158 0.000 0.952 10 R CB -0.162 30.204 30.300 0.111 0.000 0.850 10 R HN 0.166 nan 8.270 nan 0.000 0.433 11 L N -0.304 121.032 121.223 0.189 0.000 2.093 11 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 11 L C 2.217 179.146 176.870 0.099 0.000 1.085 11 L CA 1.131 56.051 54.840 0.133 0.000 0.755 11 L CB -0.404 41.710 42.059 0.092 0.000 0.904 11 L HN 0.178 nan 8.230 nan 0.000 0.435 12 F N 0.199 120.248 119.950 0.165 0.000 2.234 12 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 12 F C 2.728 178.588 175.800 0.100 0.000 1.087 12 F CA 1.262 59.349 58.000 0.144 0.000 1.340 12 F CB -0.220 38.867 39.000 0.145 0.000 1.031 12 F HN -0.069 nan 8.300 nan 0.000 0.500 13 R N -0.256 120.401 120.500 0.262 0.000 2.057 13 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 13 R C 2.124 178.491 176.300 0.112 0.000 1.136 13 R CA 1.297 57.493 56.100 0.160 0.000 0.952 13 R CB -0.639 29.736 30.300 0.125 0.000 0.848 13 R HN 0.351 nan 8.270 nan 0.000 0.430 14 Q N 0.105 119.965 119.800 0.100 0.000 2.170 14 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 14 Q C 2.040 178.078 176.000 0.063 0.000 0.976 14 Q CA 1.485 57.329 55.803 0.068 0.000 0.858 14 Q CB 0.007 28.779 28.738 0.057 0.000 0.907 14 Q HN 0.336 nan 8.270 nan 0.000 0.433 15 A N 0.327 123.190 122.820 0.070 0.000 1.903 15 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 15 A C 1.792 179.412 177.584 0.060 0.000 1.185 15 A CA 1.329 53.400 52.037 0.056 0.000 0.628 15 A CB 0.076 19.093 19.000 0.029 0.000 0.830 15 A HN 0.308 nan 8.150 nan 0.000 0.446 16 A N -2.623 120.247 122.820 0.084 0.000 2.671 16 A HA 0.479 4.799 4.320 -0.000 0.000 0.265 16 A C 1.338 178.973 177.584 0.086 0.000 1.148 16 A CA 0.935 53.022 52.037 0.083 0.000 0.977 16 A CB -0.444 18.614 19.000 0.097 0.000 1.242 16 A HN 1.900 nan 8.150 nan 0.000 0.591 17 G N 0.247 109.104 108.800 0.095 0.000 2.273 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 17 G C -0.061 174.889 174.900 0.083 0.000 1.047 17 G CA 0.777 45.924 45.100 0.079 0.000 0.869 17 G HN 0.571 nan 8.290 nan 0.000 0.502 18 L N -0.495 120.811 121.223 0.138 0.000 2.334 18 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 18 L C -0.321 176.602 176.870 0.089 0.000 1.020 18 L CA -1.194 53.714 54.840 0.113 0.000 0.812 18 L CB 1.437 43.608 42.059 0.187 0.000 1.264 18 L HN -0.049 nan 8.230 nan 0.000 0.439 19 D N 0.993 121.390 120.400 -0.005 0.000 2.198 19 D HA 0.590 5.230 4.640 -0.000 0.000 0.247 19 D C -0.779 175.431 176.300 -0.150 0.000 1.010 19 D CA -0.058 53.918 54.000 -0.041 0.000 0.880 19 D CB 2.415 43.196 40.800 -0.032 0.000 1.209 19 D HN 0.218 nan 8.370 nan 0.000 0.451 20 V N -0.957 118.849 119.914 -0.180 0.000 2.841 20 V HA 0.621 4.740 4.120 -0.000 0.000 0.310 20 V C -0.562 175.436 176.094 -0.160 0.000 1.090 20 V CA -0.997 61.139 62.300 -0.275 0.000 0.930 20 V CB 2.242 33.714 31.823 -0.585 0.000 1.014 20 V HN 0.563 nan 8.190 nan 0.000 0.425 21 D N 2.248 122.565 120.400 -0.138 0.000 2.592 21 D HA 0.393 5.033 4.640 -0.000 0.000 0.259 21 D C 0.518 176.749 176.300 -0.115 0.000 1.144 21 D CA -0.773 53.170 54.000 -0.095 0.000 1.080 21 D CB 2.113 42.874 40.800 -0.065 0.000 1.225 21 D HN 0.452 nan 8.370 nan 0.000 0.619 22 K N -0.023 120.326 120.400 -0.085 0.000 2.032 22 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 22 K C 1.864 178.394 176.600 -0.117 0.000 1.048 22 K CA 1.595 57.826 56.287 -0.092 0.000 0.927 22 K CB -0.384 32.080 32.500 -0.059 0.000 0.712 22 K HN 0.426 nan 8.250 nan 0.000 0.441 23 N N 0.734 119.376 118.700 -0.098 0.000 2.149 23 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 23 N C 1.250 176.660 175.510 -0.168 0.000 1.019 23 N CA 1.176 54.163 53.050 -0.105 0.000 0.857 23 N CB -0.071 38.376 38.487 -0.067 0.000 0.997 23 N HN 0.201 nan 8.380 nan 0.000 0.426 24 D N 1.285 121.578 120.400 -0.178 0.000 2.077 24 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 24 D C 2.189 178.262 176.300 -0.380 0.000 0.986 24 D CA 0.751 54.588 54.000 -0.271 0.000 0.829 24 D CB -0.491 40.212 40.800 -0.163 0.000 0.983 24 D HN 0.217 nan 8.370 nan 0.000 0.453 25 L N 0.502 121.502 121.223 -0.371 0.000 2.042 25 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 25 L C 2.427 179.038 176.870 -0.431 0.000 1.076 25 L CA 1.116 55.640 54.840 -0.527 0.000 0.749 25 L CB -0.525 41.227 42.059 -0.512 0.000 0.893 25 L HN 0.016 nan 8.230 nan 0.000 0.432 26 K N 0.885 121.123 120.400 -0.270 0.000 2.057 26 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 26 K C 2.202 178.691 176.600 -0.185 0.000 1.049 26 K CA 1.529 57.706 56.287 -0.183 0.000 0.931 26 K CB -0.241 32.184 32.500 -0.124 0.000 0.714 26 K HN 0.112 nan 8.250 nan 0.000 0.440 27 R N -0.303 120.057 120.500 -0.234 0.000 2.062 27 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 27 R C 1.954 178.108 176.300 -0.243 0.000 1.128 27 R CA 1.432 57.394 56.100 -0.230 0.000 0.960 27 R CB -0.267 29.847 30.300 -0.310 0.000 0.855 27 R HN 0.075 nan 8.270 nan 0.000 0.432 28 V N 0.382 120.077 119.914 -0.366 0.000 2.295 28 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 28 V C 2.393 178.355 176.094 -0.220 0.000 1.049 28 V CA 2.112 64.179 62.300 -0.389 0.000 1.024 28 V CB -0.540 31.035 31.823 -0.414 0.000 0.648 28 V HN 0.471 nan 8.190 nan 0.000 0.447 29 S N -0.223 115.343 115.700 -0.222 0.000 2.359 29 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 29 S C 1.765 176.369 174.600 0.007 0.000 1.035 29 S CA 2.025 60.218 58.200 -0.012 0.000 1.018 29 S CB -0.475 62.744 63.200 0.031 0.000 0.876 29 S HN 0.662 nan 8.310 nan 0.000 0.448 30 D N 0.200 120.584 120.400 -0.025 0.000 2.117 30 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 30 D C 1.542 177.854 176.300 0.019 0.000 0.987 30 D CA 0.871 54.867 54.000 -0.007 0.000 0.829 30 D CB -0.538 40.253 40.800 -0.015 0.000 0.961 30 D HN 0.493 nan 8.370 nan 0.000 0.460 31 F N 1.316 121.193 119.950 -0.122 0.000 2.102 31 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 31 F C 2.063 177.818 175.800 -0.075 0.000 1.105 31 F CA 1.190 59.126 58.000 -0.107 0.000 1.239 31 F CB -0.312 38.580 39.000 -0.179 0.000 0.991 31 F HN -0.117 nan 8.300 nan 0.000 0.474 32 L N 0.117 121.246 121.223 -0.156 0.000 2.156 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 32 L C 2.728 179.536 176.870 -0.104 0.000 1.095 32 L CA 1.070 55.805 54.840 -0.175 0.000 0.770 32 L CB -0.806 41.218 42.059 -0.057 0.000 0.914 32 L HN 0.140 nan 8.230 nan 0.000 0.439 33 R N 1.047 121.516 120.500 -0.053 0.000 2.073 33 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 33 R C 1.799 178.089 176.300 -0.017 0.000 1.134 33 R CA 1.843 57.932 56.100 -0.018 0.000 0.952 33 R CB -0.373 29.922 30.300 -0.008 0.000 0.850 33 R HN 0.390 nan 8.270 nan 0.000 0.433 34 N N 0.968 119.628 118.700 -0.067 0.000 2.166 34 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 34 N C 1.592 177.082 175.510 -0.033 0.000 1.019 34 N CA 1.059 54.088 53.050 -0.036 0.000 0.856 34 N CB -0.156 38.286 38.487 -0.076 0.000 0.993 34 N HN 0.181 nan 8.380 nan 0.000 0.426 35 K N 0.896 121.196 120.400 -0.167 0.000 2.057 35 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 35 K C 1.994 178.573 176.600 -0.035 0.000 1.050 35 K CA 0.365 56.574 56.287 -0.129 0.000 0.935 35 K CB -0.752 31.645 32.500 -0.172 0.000 0.715 35 K HN 0.157 nan 8.250 nan 0.000 0.439 36 L N 0.278 121.492 121.223 -0.015 0.000 2.056 36 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 36 L C 2.327 179.214 176.870 0.029 0.000 1.078 36 L CA 1.516 56.357 54.840 0.002 0.000 0.749 36 L CB -0.691 41.370 42.059 0.003 0.000 0.901 36 L HN 0.142 nan 8.230 nan 0.000 0.433 37 Y N 0.505 120.772 120.300 -0.055 0.000 2.165 37 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 37 Y C 2.214 178.091 175.900 -0.039 0.000 1.155 37 Y CA 2.100 60.174 58.100 -0.043 0.000 1.164 37 Y CB -0.366 38.069 38.460 -0.042 0.000 0.978 37 Y HN 0.324 nan 8.280 nan 0.000 0.513 38 D N 0.110 120.498 120.400 -0.021 0.000 2.144 38 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 38 D C 2.336 178.556 176.300 -0.132 0.000 0.984 38 D CA 1.451 55.394 54.000 -0.096 0.000 0.834 38 D CB -0.409 40.383 40.800 -0.015 0.000 0.955 38 D HN 0.410 nan 8.370 nan 0.000 0.465 39 L N 0.186 121.351 121.223 -0.096 0.000 2.046 39 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 39 L C 2.555 179.354 176.870 -0.119 0.000 1.077 39 L CA 0.741 55.529 54.840 -0.086 0.000 0.747 39 L CB -0.368 41.656 42.059 -0.058 0.000 0.896 39 L HN 0.046 nan 8.230 nan 0.000 0.432 40 L N -0.562 120.562 121.223 -0.165 0.000 2.093 40 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 40 L C 2.858 179.579 176.870 -0.249 0.000 1.085 40 L CA 1.008 55.734 54.840 -0.191 0.000 0.755 40 L CB -0.664 41.276 42.059 -0.199 0.000 0.904 40 L HN 0.234 nan 8.230 nan 0.000 0.435 41 A N -0.445 122.149 122.820 -0.376 0.000 1.902 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 41 A C 2.307 179.790 177.584 -0.167 0.000 1.181 41 A CA 1.654 53.493 52.037 -0.330 0.000 0.623 41 A CB -0.701 18.064 19.000 -0.391 0.000 0.818 41 A HN 0.197 nan 8.150 nan 0.000 0.443 42 V N -0.308 119.525 119.914 -0.136 0.000 2.453 42 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 42 V C 3.007 179.059 176.094 -0.071 0.000 1.048 42 V CA 1.631 63.880 62.300 -0.086 0.000 1.049 42 V CB -1.028 30.750 31.823 -0.075 0.000 0.672 42 V HN 0.604 nan 8.190 nan 0.000 0.457 43 A N -0.076 122.697 122.820 -0.078 0.000 1.902 43 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 43 A C 2.267 179.831 177.584 -0.033 0.000 1.181 43 A CA 2.054 54.062 52.037 -0.049 0.000 0.623 43 A CB -0.488 18.479 19.000 -0.054 0.000 0.818 43 A HN 0.646 nan 8.150 nan 0.000 0.443 44 E N -0.307 119.859 120.200 -0.057 0.000 2.077 44 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 44 E C 2.258 178.855 176.600 -0.004 0.000 0.989 44 E CA 1.304 57.682 56.400 -0.036 0.000 0.800 44 E CB -0.182 29.483 29.700 -0.059 0.000 0.746 44 E HN 0.593 nan 8.360 nan 0.000 0.452 45 R N 0.103 120.596 120.500 -0.012 0.000 2.081 45 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 45 R C 1.922 178.255 176.300 0.054 0.000 1.131 45 R CA 1.754 57.865 56.100 0.017 0.000 0.960 45 R CB -0.082 30.215 30.300 -0.006 0.000 0.856 45 R HN 0.207 nan 8.270 nan 0.000 0.436 46 N N 0.435 119.149 118.700 0.025 0.000 2.188 46 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 46 N C 1.528 177.109 175.510 0.118 0.000 1.018 46 N CA 1.343 54.420 53.050 0.046 0.000 0.858 46 N CB -0.331 38.152 38.487 -0.007 0.000 0.989 46 N HN 0.289 nan 8.380 nan 0.000 0.426 47 A N 1.628 124.502 122.820 0.090 0.000 1.877 47 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 47 A C 2.120 179.771 177.584 0.111 0.000 1.186 47 A CA 1.420 53.524 52.037 0.111 0.000 0.620 47 A CB -0.399 18.651 19.000 0.083 0.000 0.822 47 A HN 0.234 nan 8.150 nan 0.000 0.443 48 K N -1.807 118.648 120.400 0.092 0.000 2.097 48 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 48 K C 1.935 178.592 176.600 0.096 0.000 1.049 48 K CA 1.629 57.962 56.287 0.077 0.000 0.933 48 K CB -0.371 32.164 32.500 0.058 0.000 0.717 48 K HN 0.625 nan 8.250 nan 0.000 0.442 49 Y N 2.048 122.354 120.300 0.009 0.000 2.274 49 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 49 Y C 1.227 177.131 175.900 0.008 0.000 1.145 49 Y CA 1.347 59.451 58.100 0.006 0.000 1.203 49 Y CB 0.057 38.519 38.460 0.003 0.000 0.984 49 Y HN 0.055 nan 8.280 nan 0.000 0.533 50 N N 0.135 118.938 118.700 0.171 0.000 2.313 50 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 50 N C 0.941 176.463 175.510 0.019 0.000 1.141 50 N CA 0.883 53.984 53.050 0.085 0.000 0.830 50 N CB 0.147 38.718 38.487 0.140 0.000 1.008 50 N HN 0.498 nan 8.380 nan 0.000 0.481 51 G N 1.369 110.169 108.800 -0.001 0.000 2.198 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 51 G C 0.093 175.011 174.900 0.030 0.000 1.025 51 G CA 0.131 45.229 45.100 -0.003 0.000 0.769 51 G HN 0.332 nan 8.290 nan 0.000 0.507 52 R N -0.152 120.385 120.500 0.063 0.000 2.732 52 R HA 0.484 4.824 4.340 -0.000 0.000 0.278 52 R C 0.230 176.582 176.300 0.085 0.000 0.976 52 R CA -0.262 55.897 56.100 0.099 0.000 0.963 52 R CB 0.872 31.278 30.300 0.176 0.000 1.150 52 R HN 0.272 nan 8.270 nan 0.000 0.478 53 D N 2.360 122.810 120.400 0.083 0.000 2.559 53 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 53 D C -0.513 175.805 176.300 0.029 0.000 1.226 53 D CA -0.079 53.949 54.000 0.046 0.000 0.830 53 D CB 0.286 41.105 40.800 0.032 0.000 1.028 53 D HN 0.046 nan 8.370 nan 0.000 0.492 54 L N 0.602 121.854 121.223 0.048 0.000 2.482 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 54 L C -1.270 175.526 176.870 -0.123 0.000 0.957 54 L CA -0.749 54.041 54.840 -0.083 0.000 0.836 54 L CB 2.436 44.419 42.059 -0.127 0.000 1.324 54 L HN -0.073 nan 8.230 nan 0.000 0.406 55 I N 4.563 124.997 120.570 -0.227 0.000 2.352 55 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 55 I C -0.613 175.301 176.117 -0.339 0.000 1.036 55 I CA 0.063 61.272 61.300 -0.152 0.000 1.336 55 I CB 0.469 38.405 38.000 -0.107 0.000 1.407 55 I HN 0.391 nan 8.210 nan 0.000 0.497 56 F N 3.337 123.285 119.950 -0.004 0.000 2.572 56 F HA 0.266 4.793 4.527 -0.000 0.000 0.342 56 F C 1.621 177.417 175.800 -0.007 0.000 1.064 56 F CA -0.538 57.460 58.000 -0.003 0.000 1.008 56 F CB 0.798 39.798 39.000 0.001 0.000 1.303 56 F HN 0.476 nan 8.300 nan 0.000 0.492 57 E N 0.874 121.195 120.200 0.201 0.000 2.070 57 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 57 E C -0.963 175.683 176.600 0.077 0.000 1.004 57 E CA 1.627 58.087 56.400 0.099 0.000 0.805 57 E CB -0.883 28.868 29.700 0.085 0.000 0.744 57 E HN 0.358 nan 8.360 nan 0.000 0.451 58 P HA -0.124 nan 4.420 nan 0.000 0.221 58 P C 0.371 177.695 177.300 0.040 0.000 1.145 58 P CA 1.164 64.294 63.100 0.050 0.000 0.795 58 P CB 0.006 31.731 31.700 0.042 0.000 0.775 59 D N -0.694 119.744 120.400 0.063 0.000 2.219 59 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 59 D C 0.827 177.127 176.300 0.001 0.000 0.970 59 D CA 0.608 54.631 54.000 0.037 0.000 0.851 59 D CB -0.358 40.477 40.800 0.058 0.000 0.943 59 D HN 0.229 nan 8.370 nan 0.000 0.488 60 L N 2.916 124.140 121.223 0.000 0.000 2.455 60 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 60 L C -1.776 175.080 176.870 -0.024 0.000 1.174 60 L CA -1.166 53.662 54.840 -0.020 0.000 0.869 60 L CB 0.288 42.337 42.059 -0.016 0.000 1.130 60 L HN -0.147 nan 8.230 nan 0.000 0.474 61 P HA 0.149 nan 4.420 nan 0.000 0.237 61 P C -0.412 176.867 177.300 -0.035 0.000 1.788 61 P CA 0.104 63.181 63.100 -0.038 0.000 1.061 61 P CB -0.237 31.435 31.700 -0.047 0.000 1.967 62 I N 1.747 122.302 120.570 -0.027 0.000 2.287 62 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 62 I C 1.040 177.143 176.117 -0.023 0.000 1.069 62 I CA -0.797 60.488 61.300 -0.024 0.000 1.237 62 I CB 1.142 39.133 38.000 -0.014 0.000 1.418 62 I HN 0.157 nan 8.210 nan 0.000 0.481 63 A N 5.986 128.788 122.820 -0.031 0.000 2.366 63 A HA 0.159 4.479 4.320 -0.000 0.000 0.249 63 A C 1.527 179.098 177.584 -0.022 0.000 1.084 63 A CA -0.292 51.728 52.037 -0.029 0.000 0.794 63 A CB 0.423 19.401 19.000 -0.036 0.000 1.034 63 A HN 0.858 nan 8.150 nan 0.000 0.491 64 K N 1.056 121.445 120.400 -0.018 0.000 2.089 64 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 64 K C 1.812 178.405 176.600 -0.012 0.000 1.048 64 K CA 2.111 58.391 56.287 -0.012 0.000 0.926 64 K CB -0.528 31.966 32.500 -0.010 0.000 0.714 64 K HN 0.833 nan 8.250 nan 0.000 0.448 65 G N 1.134 109.922 108.800 -0.020 0.000 2.418 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 65 G C 1.357 176.244 174.900 -0.021 0.000 1.158 65 G CA 0.752 45.839 45.100 -0.021 0.000 0.771 65 G HN 0.312 nan 8.290 nan 0.000 0.545 66 L N 0.347 121.552 121.223 -0.030 0.000 2.141 66 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 66 L C 2.694 179.563 176.870 -0.002 0.000 1.094 66 L CA 2.130 56.955 54.840 -0.026 0.000 0.763 66 L CB -0.567 41.468 42.059 -0.040 0.000 0.908 66 L HN 0.302 nan 8.230 nan 0.000 0.437 67 Q N -0.093 119.707 119.800 -0.001 0.000 2.084 67 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 67 Q C 2.145 178.159 176.000 0.023 0.000 0.978 67 Q CA 1.971 57.781 55.803 0.012 0.000 0.844 67 Q CB -0.285 28.458 28.738 0.008 0.000 0.898 67 Q HN 0.554 nan 8.270 nan 0.000 0.426 68 E N -0.750 119.460 120.200 0.016 0.000 2.110 68 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 68 E C 1.703 178.326 176.600 0.038 0.000 0.988 68 E CA 1.936 58.349 56.400 0.022 0.000 0.804 68 E CB -0.572 29.136 29.700 0.013 0.000 0.745 68 E HN 0.437 nan 8.360 nan 0.000 0.458 69 T N 0.940 115.516 114.554 0.037 0.000 2.821 69 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 69 T C 1.651 176.412 174.700 0.102 0.000 1.046 69 T CA 1.112 63.248 62.100 0.060 0.000 1.139 69 T CB -0.329 68.565 68.868 0.045 0.000 0.871 69 T HN 0.161 nan 8.240 nan 0.000 0.454 70 L N 1.306 122.582 121.223 0.088 0.000 2.046 70 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 70 L C 2.357 179.329 176.870 0.171 0.000 1.077 70 L CA 1.774 56.696 54.840 0.136 0.000 0.747 70 L CB -0.710 41.398 42.059 0.083 0.000 0.896 70 L HN 0.222 nan 8.230 nan 0.000 0.432 71 Q N -0.860 118.998 119.800 0.096 0.000 2.167 71 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 71 Q C 2.104 178.137 176.000 0.055 0.000 0.970 71 Q CA 1.566 57.407 55.803 0.064 0.000 0.855 71 Q CB -0.077 28.683 28.738 0.037 0.000 0.911 71 Q HN 0.580 nan 8.270 nan 0.000 0.438 72 E N 0.539 120.783 120.200 0.073 0.000 2.077 72 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 72 E C 1.496 178.140 176.600 0.072 0.000 0.989 72 E CA 1.030 57.467 56.400 0.061 0.000 0.800 72 E CB -0.272 29.471 29.700 0.071 0.000 0.746 72 E HN 0.339 nan 8.360 nan 0.000 0.452 73 F N 1.220 121.171 119.950 0.001 0.000 2.102 73 F HA -0.096 4.431 4.527 0.000 0.000 0.298 73 F C 2.084 177.881 175.800 -0.005 0.000 1.105 73 F CA 1.775 59.773 58.000 -0.003 0.000 1.239 73 F CB -0.287 38.710 39.000 -0.004 0.000 0.991 73 F HN -0.088 nan 8.300 nan 0.000 0.474 74 R N 0.149 120.518 120.500 -0.219 0.000 2.159 74 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 74 R C 1.202 177.344 176.300 -0.263 0.000 1.131 74 R CA 0.800 56.718 56.100 -0.303 0.000 0.982 74 R CB -0.254 30.010 30.300 -0.060 0.000 0.868 74 R HN 0.285 nan 8.270 nan 0.000 0.453 78 T N 0.705 115.118 114.554 -0.234 0.000 3.150 78 T HA 0.662 5.012 4.350 -0.000 0.000 0.383 78 T C 0.019 174.680 174.700 -0.065 0.000 1.313 78 T CA -0.318 61.712 62.100 -0.118 0.000 1.235 78 T CB 1.069 69.907 68.868 -0.050 0.000 1.088 78 T HN 0.348 nan 8.240 nan 0.000 0.556 79 A N 4.210 127.015 122.820 -0.026 0.000 2.404 79 A HA 0.655 4.975 4.320 -0.000 0.000 0.273 79 A C 0.034 177.659 177.584 0.067 0.000 1.144 79 A CA -0.283 51.770 52.037 0.027 0.000 0.806 79 A CB -0.002 19.000 19.000 0.003 0.000 1.080 79 A HN 0.818 nan 8.150 nan 0.000 0.509 80 L N 2.395 123.687 121.223 0.115 0.000 2.325 80 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 80 L C 0.305 177.191 176.870 0.027 0.000 1.023 80 L CA -0.896 53.981 54.840 0.061 0.000 0.811 80 L CB 1.294 43.386 42.059 0.056 0.000 1.249 80 L HN 0.618 nan 8.230 nan 0.000 0.431 81 E N 1.730 121.930 120.200 0.001 0.000 2.366 81 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 81 E C 0.633 177.226 176.600 -0.010 0.000 1.051 81 E CA -0.065 56.334 56.400 -0.002 0.000 0.884 81 E CB 1.744 31.441 29.700 -0.006 0.000 1.006 81 E HN 0.552 nan 8.360 nan 0.000 0.417 82 L N 2.695 123.915 121.223 -0.006 0.000 2.095 82 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 82 L C 2.336 179.200 176.870 -0.012 0.000 1.080 82 L CA 1.339 56.173 54.840 -0.009 0.000 0.759 82 L CB -0.104 41.952 42.059 -0.005 0.000 0.914 82 L HN 0.537 nan 8.230 nan 0.000 0.439 83 K N 0.232 120.627 120.400 -0.008 0.000 2.044 83 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 83 K C -0.589 176.007 176.600 -0.008 0.000 1.049 83 K CA 1.907 58.190 56.287 -0.007 0.000 0.927 83 K CB -0.803 31.695 32.500 -0.004 0.000 0.713 83 K HN 0.233 nan 8.250 nan 0.000 0.443 84 P HA -0.142 nan 4.420 nan 0.000 0.218 84 P C 1.221 178.514 177.300 -0.011 0.000 1.148 84 P CA 0.985 64.079 63.100 -0.010 0.000 0.822 84 P CB 0.119 31.807 31.700 -0.020 0.000 0.784 85 V N -0.614 119.287 119.914 -0.020 0.000 2.307 85 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 85 V C 2.412 178.503 176.094 -0.004 0.000 1.045 85 V CA 1.577 63.866 62.300 -0.018 0.000 1.024 85 V CB -1.239 30.566 31.823 -0.030 0.000 0.651 85 V HN 0.071 nan 8.190 nan 0.000 0.449 86 L N -0.158 121.063 121.223 -0.004 0.000 2.083 86 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 86 L C 2.379 179.250 176.870 0.002 0.000 1.083 86 L CA 1.474 56.316 54.840 0.003 0.000 0.752 86 L CB -0.736 41.322 42.059 -0.001 0.000 0.899 86 L HN 0.346 nan 8.230 nan 0.000 0.433 87 D N 0.249 120.649 120.400 -0.001 0.000 2.117 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 87 D C 2.245 178.542 176.300 -0.004 0.000 0.987 87 D CA 1.498 55.497 54.000 -0.002 0.000 0.829 87 D CB -0.043 40.757 40.800 0.000 0.000 0.961 87 D HN 0.289 nan 8.370 nan 0.000 0.460 88 A N 0.690 123.510 122.820 0.000 0.000 1.877 88 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 88 A C 2.358 179.932 177.584 -0.017 0.000 1.186 88 A CA 0.972 53.008 52.037 -0.002 0.000 0.620 88 A CB -0.841 18.167 19.000 0.013 0.000 0.822 88 A HN 0.229 nan 8.150 nan 0.000 0.443 89 L N -0.786 120.436 121.223 -0.002 0.000 2.275 89 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 89 L C 2.847 179.701 176.870 -0.026 0.000 1.119 89 L CA 0.686 55.529 54.840 0.006 0.000 0.790 89 L CB -0.401 41.700 42.059 0.071 0.000 0.919 89 L HN 0.445 nan 8.230 nan 0.000 0.443 90 A N -0.009 122.800 122.820 -0.019 0.000 2.172 90 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 90 A C 2.419 179.971 177.584 -0.052 0.000 1.154 90 A CA 1.220 53.242 52.037 -0.024 0.000 0.701 90 A CB -0.400 18.593 19.000 -0.012 0.000 0.789 90 A HN 0.373 nan 8.150 nan 0.000 0.465 91 A N -0.738 122.039 122.820 -0.071 0.000 2.168 91 A HA 0.359 4.679 4.320 -0.000 0.000 0.215 91 A C 0.938 178.442 177.584 -0.133 0.000 1.152 91 A CA 0.377 52.364 52.037 -0.083 0.000 0.716 91 A CB -0.274 18.681 19.000 -0.074 0.000 0.794 91 A HN 0.454 nan 8.150 nan 0.000 0.465 92 L N -1.018 120.081 121.223 -0.208 0.000 2.332 92 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 92 L C -2.495 174.240 176.870 -0.225 0.000 1.016 92 L CA -2.622 52.009 54.840 -0.348 0.000 0.809 92 L CB 0.719 42.285 42.059 -0.822 0.000 1.280 92 L HN -0.131 nan 8.230 nan 0.000 0.447 93 P HA 0.042 nan 4.420 nan 0.000 0.262 93 P C -2.404 174.960 177.300 0.106 0.000 1.182 93 P CA -0.501 62.597 63.100 -0.004 0.000 0.761 93 P CB -0.208 31.520 31.700 0.047 0.000 0.795 94 P HA 0.105 nan 4.420 nan 0.000 0.275 94 P C -0.280 177.082 177.300 0.103 0.000 1.227 94 P CA 0.014 63.173 63.100 0.098 0.000 0.781 94 P CB 0.818 32.546 31.700 0.047 0.000 0.906 95 L N 2.037 123.314 121.223 0.089 0.000 2.476 95 L HA 0.096 4.436 4.340 -0.000 0.000 0.255 95 L C 1.757 178.639 176.870 0.019 0.000 1.218 95 L CA -0.183 54.678 54.840 0.035 0.000 0.819 95 L CB 0.032 42.083 42.059 -0.013 0.000 1.119 95 L HN 0.344 nan 8.230 nan 0.000 0.485 96 D N 0.350 120.755 120.400 0.007 0.000 2.183 96 D HA 0.098 4.738 4.640 -0.000 0.000 0.205 96 D C 0.481 176.780 176.300 -0.003 0.000 0.962 96 D CA 1.031 55.034 54.000 0.005 0.000 0.849 96 D CB 0.264 41.068 40.800 0.006 0.000 0.978 96 D HN 0.225 nan 8.370 nan 0.000 0.488 97 L N 1.627 122.843 121.223 -0.013 0.000 2.343 97 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 97 L C 0.712 177.559 176.870 -0.039 0.000 1.056 97 L CA -0.716 54.110 54.840 -0.023 0.000 0.804 97 L CB 1.417 43.462 42.059 -0.024 0.000 1.203 97 L HN -0.214 nan 8.230 nan 0.000 0.440 98 E N 1.484 121.653 120.200 -0.051 0.000 2.349 98 E HA 0.280 4.630 4.350 -0.000 0.000 0.265 98 E C -0.542 175.988 176.600 -0.116 0.000 1.064 98 E CA -0.392 55.967 56.400 -0.068 0.000 0.886 98 E CB 2.268 31.930 29.700 -0.063 0.000 1.036 98 E HN 0.372 nan 8.360 nan 0.000 0.413 99 V N -1.212 118.628 119.914 -0.124 0.000 2.644 99 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 99 V C 0.334 176.284 176.094 -0.241 0.000 1.053 99 V CA -0.880 61.312 62.300 -0.179 0.000 0.987 99 V CB 1.177 32.927 31.823 -0.123 0.000 1.006 99 V HN 0.712 nan 8.190 nan 0.000 0.472 100 A N 2.549 125.124 122.820 -0.408 0.000 2.346 100 A HA 0.362 4.682 4.320 -0.000 0.000 0.252 100 A C 1.075 178.539 177.584 -0.200 0.000 1.089 100 A CA 0.180 51.951 52.037 -0.443 0.000 0.797 100 A CB -0.112 18.319 19.000 -0.949 0.000 1.047 100 A HN 1.014 nan 8.150 nan 0.000 0.494 101 E N -0.049 120.085 120.200 -0.110 0.000 2.097 101 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 101 E C 0.798 177.387 176.600 -0.019 0.000 1.000 101 E CA 1.824 58.199 56.400 -0.042 0.000 0.804 101 E CB -0.128 29.568 29.700 -0.006 0.000 0.740 101 E HN 0.734 nan 8.360 nan 0.000 0.454 102 D N -0.230 120.174 120.400 0.006 0.000 2.219 102 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 102 D C 1.828 178.134 176.300 0.010 0.000 0.970 102 D CA 0.476 54.495 54.000 0.030 0.000 0.851 102 D CB 0.125 40.974 40.800 0.080 0.000 0.943 102 D HN -0.004 nan 8.370 nan 0.000 0.488 103 V N 0.326 120.224 119.914 -0.026 0.000 2.407 103 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 103 V C 2.385 178.459 176.094 -0.034 0.000 1.041 103 V CA 1.132 63.411 62.300 -0.035 0.000 1.040 103 V CB -0.241 31.537 31.823 -0.076 0.000 0.671 103 V HN 0.129 nan 8.190 nan 0.000 0.455 104 R N 0.656 121.130 120.500 -0.043 0.000 2.094 104 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 104 R C 2.171 178.463 176.300 -0.015 0.000 1.137 104 R CA 1.847 57.928 56.100 -0.031 0.000 0.943 104 R CB -0.520 29.760 30.300 -0.033 0.000 0.850 104 R HN 0.545 nan 8.270 nan 0.000 0.433 105 N N 0.885 119.581 118.700 -0.006 0.000 2.309 105 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 105 N C 1.718 177.237 175.510 0.015 0.000 1.018 105 N CA 0.719 53.773 53.050 0.007 0.000 0.876 105 N CB -0.148 38.347 38.487 0.014 0.000 0.972 105 N HN 0.131 nan 8.380 nan 0.000 0.434 106 L N 1.249 122.478 121.223 0.010 0.000 2.179 106 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 106 L C 1.986 178.854 176.870 -0.004 0.000 1.096 106 L CA 0.895 55.743 54.840 0.013 0.000 0.779 106 L CB -0.506 41.559 42.059 0.011 0.000 0.922 106 L HN 0.027 nan 8.230 nan 0.000 0.443 107 L N 0.674 121.887 121.223 -0.016 0.000 2.010 107 L HA -0.225 4.115 4.340 -0.000 0.000 0.219 107 L C -0.109 176.732 176.870 -0.049 0.000 1.077 107 L CA 2.172 56.994 54.840 -0.030 0.000 0.773 107 L CB -2.413 39.631 42.059 -0.025 0.000 0.892 107 L HN 0.301 nan 8.230 nan 0.000 0.436 108 P HA -0.182 nan 4.420 nan 0.000 0.216 108 P C 1.135 178.369 177.300 -0.111 0.000 1.150 108 P CA 1.542 64.607 63.100 -0.058 0.000 0.837 108 P CB -0.026 31.668 31.700 -0.009 0.000 0.786 109 E N -0.109 120.068 120.200 -0.039 0.000 2.106 109 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 109 E C 2.337 178.779 176.600 -0.263 0.000 0.984 109 E CA 0.721 57.095 56.400 -0.043 0.000 0.806 109 E CB -0.502 29.285 29.700 0.144 0.000 0.750 109 E HN 0.273 nan 8.360 nan 0.000 0.458 110 L N 0.709 121.844 121.223 -0.146 0.000 2.046 110 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 110 L C 2.630 179.381 176.870 -0.198 0.000 1.077 110 L CA 0.939 55.697 54.840 -0.136 0.000 0.747 110 L CB -0.476 41.542 42.059 -0.069 0.000 0.896 110 L HN 0.139 nan 8.230 nan 0.000 0.432 111 A N 0.291 122.984 122.820 -0.211 0.000 1.908 111 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 111 A C 2.382 179.756 177.584 -0.350 0.000 1.181 111 A CA 1.895 53.807 52.037 -0.209 0.000 0.627 111 A CB -1.271 17.620 19.000 -0.181 0.000 0.818 111 A HN 0.457 nan 8.150 nan 0.000 0.445 112 G N -0.736 107.651 108.800 -0.688 0.000 2.402 112 G HA2 0.041 4.000 3.960 -0.000 0.000 0.216 112 G HA3 0.041 4.000 3.960 -0.000 0.000 0.216 112 G C 1.739 176.134 174.900 -0.842 0.000 1.162 112 G CA 1.375 45.767 45.100 -1.180 0.000 0.777 112 G HN 0.808 nan 8.290 nan 0.000 0.539 113 A N 0.567 122.996 122.820 -0.652 0.000 1.933 113 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 113 A C 2.427 179.980 177.584 -0.052 0.000 1.175 113 A CA 1.213 53.134 52.037 -0.192 0.000 0.628 113 A CB -0.388 18.561 19.000 -0.084 0.000 0.814 113 A HN 0.355 nan 8.150 nan 0.000 0.444 114 L N -0.654 120.541 121.223 -0.046 0.000 2.046 114 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 114 L C 2.515 179.479 176.870 0.156 0.000 1.077 114 L CA 1.008 55.926 54.840 0.130 0.000 0.747 114 L CB -0.509 41.612 42.059 0.104 0.000 0.896 114 L HN 0.248 nan 8.230 nan 0.000 0.432 115 V N -0.836 119.079 119.914 0.003 0.000 2.358 115 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 115 V C 2.410 178.454 176.094 -0.084 0.000 1.047 115 V CA 1.389 63.661 62.300 -0.046 0.000 1.035 115 V CB -0.147 31.625 31.823 -0.085 0.000 0.658 115 V HN 0.189 nan 8.190 nan 0.000 0.452 116 V N 0.337 120.234 119.914 -0.028 0.000 2.343 116 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 116 V C 2.659 178.805 176.094 0.086 0.000 1.051 116 V CA 2.086 64.400 62.300 0.023 0.000 1.036 116 V CB -1.040 30.845 31.823 0.103 0.000 0.654 116 V HN 0.567 nan 8.190 nan 0.000 0.451 117 A N -1.294 121.631 122.820 0.175 0.000 1.929 117 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 117 A C 2.140 179.981 177.584 0.428 0.000 1.176 117 A CA 1.735 53.928 52.037 0.261 0.000 0.628 117 A CB -0.707 18.449 19.000 0.260 0.000 0.816 117 A HN 0.612 nan 8.150 nan 0.000 0.444 118 Y N 0.595 121.104 120.300 0.349 0.000 2.145 118 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 118 Y C 2.660 178.629 175.900 0.115 0.000 1.145 118 Y CA 1.447 59.636 58.100 0.148 0.000 1.148 118 Y CB -0.338 38.049 38.460 -0.122 0.000 0.981 118 Y HN 0.314 nan 8.280 nan 0.000 0.507 119 A N 0.412 123.289 122.820 0.096 0.000 1.902 119 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 119 A C 2.249 179.871 177.584 0.063 0.000 1.181 119 A CA 1.775 53.855 52.037 0.072 0.000 0.623 119 A CB -0.576 18.328 19.000 -0.160 0.000 0.818 119 A HN 0.527 nan 8.150 nan 0.000 0.443 120 R N -0.836 119.700 120.500 0.060 0.000 2.115 120 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 120 R C 1.977 178.303 176.300 0.042 0.000 1.111 120 R CA 1.188 57.320 56.100 0.055 0.000 0.976 120 R CB -0.394 29.943 30.300 0.061 0.000 0.870 120 R HN 0.393 nan 8.270 nan 0.000 0.445 121 V N 1.426 121.372 119.914 0.054 0.000 2.307 121 V HA -0.224 3.895 4.120 -0.000 0.000 0.245 121 V C 2.274 178.347 176.094 -0.035 0.000 1.045 121 V CA 1.586 63.908 62.300 0.036 0.000 1.024 121 V CB -0.358 31.537 31.823 0.119 0.000 0.651 121 V HN 0.281 nan 8.190 nan 0.000 0.449 122 L N -0.114 121.043 121.223 -0.111 0.000 2.043 122 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 122 L C 2.595 179.438 176.870 -0.046 0.000 1.075 122 L CA 2.098 56.872 54.840 -0.109 0.000 0.752 122 L CB -0.595 41.390 42.059 -0.122 0.000 0.891 122 L HN 0.320 nan 8.230 nan 0.000 0.432 123 K N -0.293 120.098 120.400 -0.014 0.000 2.147 123 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 123 K C 1.999 178.599 176.600 0.000 0.000 1.049 123 K CA 1.113 57.398 56.287 -0.004 0.000 0.936 123 K CB 0.152 32.663 32.500 0.019 0.000 0.722 123 K HN 0.209 nan 8.250 nan 0.000 0.446 124 E N 0.868 121.072 120.200 0.006 0.000 2.106 124 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 124 E C 2.049 178.656 176.600 0.012 0.000 0.984 124 E CA 0.766 57.172 56.400 0.011 0.000 0.806 124 E CB -0.124 29.585 29.700 0.015 0.000 0.750 124 E HN 0.373 nan 8.360 nan 0.000 0.458 125 L N 0.241 121.473 121.223 0.014 0.000 2.127 125 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 125 L C 0.519 177.416 176.870 0.044 0.000 1.089 125 L CA 1.041 55.899 54.840 0.031 0.000 0.757 125 L CB -0.109 41.979 42.059 0.048 0.000 0.899 125 L HN 0.005 nan 8.230 nan 0.000 0.434 126 D N -2.283 118.134 120.400 0.028 0.000 2.362 126 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 126 D C -2.157 174.138 176.300 -0.009 0.000 1.329 126 D CA -1.117 52.895 54.000 0.020 0.000 0.944 126 D CB 1.193 42.021 40.800 0.047 0.000 1.471 126 D HN -0.277 nan 8.370 nan 0.000 0.533 127 P HA -0.024 nan 4.420 nan 0.000 0.227 127 P C 0.652 177.946 177.300 -0.010 0.000 1.145 127 P CA 0.819 63.916 63.100 -0.004 0.000 0.769 127 P CB 0.351 32.053 31.700 0.002 0.000 0.769 128 A N -1.597 121.213 122.820 -0.015 0.000 2.303 128 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 128 A C 0.784 178.343 177.584 -0.042 0.000 1.205 128 A CA -0.126 51.899 52.037 -0.019 0.000 0.875 128 A CB -0.437 18.557 19.000 -0.010 0.000 0.910 128 A HN 0.092 nan 8.150 nan 0.000 0.501 129 L N 0.658 121.838 121.223 -0.072 0.000 2.490 129 L HA 0.148 4.488 4.340 -0.000 0.000 0.274 129 L C 0.526 177.334 176.870 -0.104 0.000 1.201 129 L CA 0.973 55.728 54.840 -0.142 0.000 0.869 129 L CB 0.815 42.721 42.059 -0.256 0.000 1.123 129 L HN 0.333 nan 8.230 nan 0.000 0.484 130 K N 2.949 123.285 120.400 -0.108 0.000 2.367 130 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 130 K C 0.215 176.765 176.600 -0.083 0.000 1.132 130 K CA -0.025 56.221 56.287 -0.068 0.000 0.941 130 K CB 0.623 33.095 32.500 -0.046 0.000 1.052 130 K HN 0.501 nan 8.250 nan 0.000 0.507 131 N N 1.351 119.976 118.700 -0.125 0.000 2.480 131 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 131 N C -3.098 172.291 175.510 -0.202 0.000 1.073 131 N CA -1.803 51.167 53.050 -0.134 0.000 0.885 131 N CB 1.896 40.330 38.487 -0.089 0.000 1.421 131 N HN -0.233 nan 8.380 nan 0.000 0.503 132 P HA 0.078 nan 4.420 nan 0.000 0.263 132 P C -0.497 176.710 177.300 -0.156 0.000 1.195 132 P CA 0.332 63.221 63.100 -0.352 0.000 0.762 132 P CB 0.685 32.108 31.700 -0.462 0.000 0.799 133 Q N 1.028 120.882 119.800 0.091 0.000 2.194 133 Q HA 0.250 4.590 4.340 -0.000 0.000 0.245 133 Q C 1.384 177.478 176.000 0.157 0.000 0.993 133 Q CA -0.623 55.281 55.803 0.168 0.000 0.930 133 Q CB 0.438 29.303 28.738 0.211 0.000 1.238 133 Q HN 0.328 nan 8.270 nan 0.000 0.486 134 T N 0.862 115.501 114.554 0.141 0.000 2.737 134 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 134 T C 1.179 175.901 174.700 0.037 0.000 1.040 134 T CA 2.022 64.201 62.100 0.133 0.000 1.142 134 T CB -0.152 68.750 68.868 0.056 0.000 0.861 134 T HN 0.548 nan 8.240 nan 0.000 0.456 135 E N 0.538 120.697 120.200 -0.068 0.000 2.058 135 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 135 E C 2.069 178.497 176.600 -0.287 0.000 0.997 135 E CA 1.567 57.838 56.400 -0.216 0.000 0.801 135 E CB -0.375 29.104 29.700 -0.369 0.000 0.746 135 E HN 0.694 nan 8.360 nan 0.000 0.450 136 H N -0.212 118.790 119.070 -0.112 0.000 2.357 136 H HA -0.026 4.530 4.556 0.000 0.000 0.301 136 H C 2.121 177.338 175.328 -0.186 0.000 1.082 136 H CA 1.434 57.377 56.048 -0.175 0.000 1.342 136 H CB -0.117 29.496 29.762 -0.249 0.000 1.389 136 H HN 0.216 nan 8.280 nan 0.000 0.511 137 H N 0.944 120.046 119.070 0.054 0.000 2.353 137 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 137 H C 1.889 177.173 175.328 -0.075 0.000 1.090 137 H CA 1.420 57.483 56.048 0.026 0.000 1.327 137 H CB -0.025 29.755 29.762 0.030 0.000 1.383 137 H HN 0.576 nan 8.280 nan 0.000 0.508 138 E N 0.667 120.889 120.200 0.038 0.000 2.058 138 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 138 E C 2.440 179.013 176.600 -0.044 0.000 0.997 138 E CA 0.871 57.253 56.400 -0.030 0.000 0.801 138 E CB -0.020 29.659 29.700 -0.035 0.000 0.746 138 E HN 0.400 nan 8.360 nan 0.000 0.450 139 R N 0.333 120.803 120.500 -0.050 0.000 2.073 139 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 139 R C 2.394 178.680 176.300 -0.024 0.000 1.120 139 R CA 1.000 57.078 56.100 -0.038 0.000 0.967 139 R CB -0.255 30.012 30.300 -0.054 0.000 0.862 139 R HN 0.098 nan 8.270 nan 0.000 0.436 140 A N 1.465 124.242 122.820 -0.071 0.000 1.902 140 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 140 A C 1.891 179.469 177.584 -0.009 0.000 1.181 140 A CA 1.452 53.413 52.037 -0.127 0.000 0.623 140 A CB -0.333 18.379 19.000 -0.479 0.000 0.818 140 A HN 0.321 nan 8.150 nan 0.000 0.443 141 E N -0.535 119.600 120.200 -0.108 0.000 2.077 141 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 141 E C 2.326 179.001 176.600 0.125 0.000 0.989 141 E CA 1.012 57.264 56.400 -0.247 0.000 0.800 141 E CB -0.202 29.107 29.700 -0.652 0.000 0.746 141 E HN 0.507 nan 8.360 nan 0.000 0.452 142 R N 0.487 121.031 120.500 0.073 0.000 2.105 142 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 142 R C 2.424 178.822 176.300 0.162 0.000 1.135 142 R CA 1.058 57.226 56.100 0.113 0.000 0.967 142 R CB -0.334 30.000 30.300 0.056 0.000 0.861 142 R HN 0.079 nan 8.270 nan 0.000 0.442 143 V N 0.352 120.372 119.914 0.177 0.000 2.307 143 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 143 V C 1.948 178.199 176.094 0.261 0.000 1.045 143 V CA 1.750 64.160 62.300 0.182 0.000 1.024 143 V CB -0.503 31.422 31.823 0.170 0.000 0.651 143 V HN 0.202 nan 8.190 nan 0.000 0.449 144 F N 0.830 120.892 119.950 0.187 0.000 2.134 144 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 144 F C 2.314 178.244 175.800 0.216 0.000 1.097 144 F CA 2.072 60.226 58.000 0.257 0.000 1.264 144 F CB -0.443 38.865 39.000 0.514 0.000 1.001 144 F HN 0.222 nan 8.300 nan 0.000 0.479 145 N N 0.299 119.266 118.700 0.445 0.000 2.272 145 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 145 N C 1.692 177.296 175.510 0.156 0.000 1.014 145 N CA 0.784 54.004 53.050 0.283 0.000 0.870 145 N CB -0.193 38.450 38.487 0.260 0.000 0.975 145 N HN 0.287 nan 8.380 nan 0.000 0.433 146 L N 0.077 121.376 121.223 0.128 0.000 2.217 146 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 146 L C 1.614 178.504 176.870 0.033 0.000 1.107 146 L CA 0.837 55.718 54.840 0.068 0.000 0.783 146 L CB 0.003 42.094 42.059 0.054 0.000 0.919 146 L HN 0.218 nan 8.230 nan 0.000 0.442 147 L N -1.889 119.343 121.223 0.015 0.000 2.717 147 L HA 0.266 4.606 4.340 -0.000 0.000 0.239 147 L C 0.463 177.306 176.870 -0.046 0.000 1.086 147 L CA -0.029 54.790 54.840 -0.036 0.000 0.897 147 L CB 0.573 42.577 42.059 -0.092 0.000 1.214 147 L HN 0.058 nan 8.230 nan 0.000 0.508 148 L N 0.000 121.214 121.223 -0.015 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 148 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502