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 1bsp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.823 174.700 0.206 0.000 1.109 2 T CA 0.000 62.226 62.100 0.211 0.000 1.349 2 T CB 0.000 69.067 68.868 0.332 0.000 0.612 3 Q N -0.602 119.369 119.800 0.285 0.000 3.067 3 Q HA 0.332 4.673 4.340 0.001 0.000 0.196 3 Q C -0.785 175.423 176.000 0.347 0.000 0.878 3 Q CA -0.492 55.463 55.803 0.253 0.000 1.278 3 Q CB 0.115 28.959 28.738 0.176 0.000 1.633 3 Q HN 0.746 nan 8.270 nan 0.000 0.621 4 F N 3.580 123.639 119.950 0.181 0.000 2.095 4 F HA -0.176 4.352 4.527 0.001 0.000 0.298 4 F C 1.188 177.115 175.800 0.212 0.000 1.104 4 F CA 2.461 60.587 58.000 0.211 0.000 1.232 4 F CB 0.374 39.368 39.000 -0.011 0.000 0.987 4 F HN 0.708 nan 8.300 nan 0.000 0.475 5 D N 0.569 121.175 120.400 0.344 0.000 2.133 5 D HA -0.210 4.431 4.640 0.001 0.000 0.192 5 D C 2.153 178.556 176.300 0.172 0.000 1.001 5 D CA 1.459 55.604 54.000 0.242 0.000 0.844 5 D CB -0.337 40.577 40.800 0.191 0.000 0.944 5 D HN 0.321 nan 8.370 nan 0.000 0.447 6 K N 0.776 121.259 120.400 0.138 0.000 2.002 6 K HA -0.097 4.224 4.320 0.001 0.000 0.209 6 K C 2.258 178.893 176.600 0.058 0.000 1.048 6 K CA 0.874 57.217 56.287 0.093 0.000 0.930 6 K CB -0.550 32.001 32.500 0.085 0.000 0.714 6 K HN 0.349 nan 8.250 nan 0.000 0.438 7 Q N -0.410 119.415 119.800 0.043 0.000 2.119 7 Q HA -0.165 4.175 4.340 0.001 0.000 0.201 7 Q C 2.102 178.062 176.000 -0.068 0.000 0.972 7 Q CA 1.338 57.124 55.803 -0.028 0.000 0.847 7 Q CB -0.271 28.437 28.738 -0.049 0.000 0.903 7 Q HN 0.324 nan 8.270 nan 0.000 0.433 8 Y N 1.816 121.958 120.300 -0.263 0.000 2.114 8 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 8 Y C 1.694 177.538 175.900 -0.094 0.000 1.143 8 Y CA 1.905 59.843 58.100 -0.271 0.000 1.135 8 Y CB -0.333 37.920 38.460 -0.346 0.000 0.980 8 Y HN 0.121 nan 8.280 nan 0.000 0.499 9 N N -0.785 117.974 118.700 0.099 0.000 2.149 9 N HA -0.208 4.533 4.740 0.001 0.000 0.188 9 N C 1.884 177.366 175.510 -0.046 0.000 1.019 9 N CA 1.244 54.316 53.050 0.038 0.000 0.857 9 N CB -0.209 38.340 38.487 0.104 0.000 0.997 9 N HN 0.276 nan 8.380 nan 0.000 0.426 10 S N 0.876 116.549 115.700 -0.044 0.000 2.368 10 S HA -0.043 4.428 4.470 0.001 0.000 0.225 10 S C 1.961 176.510 174.600 -0.085 0.000 1.030 10 S CA 0.735 58.904 58.200 -0.052 0.000 0.999 10 S CB -0.084 63.090 63.200 -0.042 0.000 0.844 10 S HN 0.263 nan 8.310 nan 0.000 0.459 11 I N 1.299 121.787 120.570 -0.136 0.000 2.202 11 I HA -0.148 4.022 4.170 0.001 0.000 0.242 11 I C 1.966 177.984 176.117 -0.164 0.000 1.091 11 I CA 0.811 62.022 61.300 -0.149 0.000 1.368 11 I CB -0.374 37.517 38.000 -0.182 0.000 1.058 11 I HN 0.242 nan 8.210 nan 0.000 0.410 12 I N 1.136 121.553 120.570 -0.255 0.000 2.151 12 I HA -0.342 3.829 4.170 0.001 0.000 0.243 12 I C 2.515 178.583 176.117 -0.082 0.000 1.080 12 I CA 1.730 62.910 61.300 -0.201 0.000 1.339 12 I CB -1.266 36.587 38.000 -0.245 0.000 1.039 12 I HN 0.309 nan 8.210 nan 0.000 0.409 13 K N 0.576 120.939 120.400 -0.061 0.000 2.097 13 K HA -0.240 4.080 4.320 0.001 0.000 0.206 13 K C 1.811 178.397 176.600 -0.023 0.000 1.049 13 K CA 1.844 58.117 56.287 -0.023 0.000 0.933 13 K CB -0.085 32.407 32.500 -0.013 0.000 0.717 13 K HN 0.202 nan 8.250 nan 0.000 0.442 14 D N 0.550 120.927 120.400 -0.038 0.000 2.104 14 D HA -0.153 4.487 4.640 0.001 0.000 0.194 14 D C 1.839 178.127 176.300 -0.021 0.000 0.994 14 D CA 1.371 55.353 54.000 -0.030 0.000 0.830 14 D CB 0.045 40.821 40.800 -0.040 0.000 0.959 14 D HN 0.208 nan 8.370 nan 0.000 0.452 15 I N 0.278 120.833 120.570 -0.026 0.000 2.127 15 I HA -0.262 3.909 4.170 0.001 0.000 0.241 15 I C 2.383 178.505 176.117 0.008 0.000 1.075 15 I CA 0.888 62.183 61.300 -0.008 0.000 1.334 15 I CB -0.388 37.606 38.000 -0.009 0.000 1.040 15 I HN 0.137 nan 8.210 nan 0.000 0.405 16 I N 0.935 121.512 120.570 0.011 0.000 2.194 16 I HA -0.329 3.841 4.170 0.001 0.000 0.246 16 I C 1.930 178.058 176.117 0.018 0.000 1.093 16 I CA 1.932 63.247 61.300 0.025 0.000 1.355 16 I CB -0.540 37.478 38.000 0.030 0.000 1.046 16 I HN 0.324 nan 8.210 nan 0.000 0.413 17 N N 0.064 118.770 118.700 0.009 0.000 2.368 17 N HA -0.018 4.723 4.740 0.001 0.000 0.176 17 N C 1.045 176.556 175.510 0.003 0.000 1.021 17 N CA 0.732 53.785 53.050 0.006 0.000 0.888 17 N CB 0.147 38.635 38.487 0.002 0.000 0.995 17 N HN 0.298 nan 8.380 nan 0.000 0.437 18 N N -0.326 118.374 118.700 0.000 0.000 2.170 18 N HA 0.123 4.864 4.740 0.001 0.000 0.222 18 N C 0.284 175.795 175.510 0.001 0.000 1.218 18 N CA -0.091 52.959 53.050 -0.001 0.000 0.889 18 N CB 1.303 39.787 38.487 -0.006 0.000 1.083 18 N HN 0.067 nan 8.380 nan 0.000 0.520 19 G N 0.975 109.779 108.800 0.006 0.000 2.594 19 G HA2 0.431 4.392 3.960 0.001 0.000 0.243 19 G HA3 0.431 4.392 3.960 0.001 0.000 0.243 19 G C -0.215 174.690 174.900 0.009 0.000 1.229 19 G CA -0.140 44.967 45.100 0.010 0.000 0.843 19 G HN 0.105 nan 8.290 nan 0.000 0.578 20 I N 1.055 121.632 120.570 0.011 0.000 2.418 20 I HA 0.218 4.389 4.170 0.001 0.000 0.287 20 I C 0.577 176.703 176.117 0.014 0.000 1.008 20 I CA -0.615 60.691 61.300 0.011 0.000 1.104 20 I CB 1.988 39.998 38.000 0.017 0.000 1.264 20 I HN 0.585 nan 8.210 nan 0.000 0.438 21 S N 2.773 118.475 115.700 0.003 0.000 2.645 21 S HA 0.271 4.742 4.470 0.001 0.000 0.266 21 S C 0.084 174.699 174.600 0.025 0.000 1.258 21 S CA -0.613 57.587 58.200 -0.000 0.000 0.990 21 S CB 1.187 64.366 63.200 -0.034 0.000 0.967 21 S HN 0.711 nan 8.310 nan 0.000 0.556 22 D N -1.626 118.809 120.400 0.058 0.000 2.696 22 D HA 0.174 4.814 4.640 0.001 0.000 0.269 22 D C 0.468 176.787 176.300 0.031 0.000 1.319 22 D CA -0.387 53.746 54.000 0.220 0.000 0.826 22 D CB -0.376 40.606 40.800 0.303 0.000 1.086 22 D HN 0.682 nan 8.370 nan 0.000 0.481 23 E N 0.790 120.802 120.200 -0.314 0.000 2.204 23 E HA -0.170 4.180 4.350 0.001 0.000 0.195 23 E C 1.656 177.985 176.600 -0.451 0.000 0.990 23 E CA 1.086 57.035 56.400 -0.750 0.000 0.821 23 E CB 0.175 29.593 29.700 -0.469 0.000 0.750 23 E HN 0.489 nan 8.360 nan 0.000 0.477 24 E N 0.283 120.265 120.200 -0.363 0.000 2.489 24 E HA -0.051 4.300 4.350 0.001 0.000 0.193 24 E C -0.171 176.224 176.600 -0.342 0.000 1.057 24 E CA 0.179 56.356 56.400 -0.371 0.000 0.866 24 E CB 0.106 29.518 29.700 -0.479 0.000 0.916 24 E HN 0.070 nan 8.360 nan 0.000 0.500 25 F N 1.644 121.609 119.950 0.025 0.000 2.440 25 F HA 0.302 4.830 4.527 0.001 0.000 0.328 25 F C 0.658 176.533 175.800 0.125 0.000 1.070 25 F CA -1.213 56.825 58.000 0.063 0.000 1.011 25 F CB 0.872 39.901 39.000 0.048 0.000 1.226 25 F HN -0.234 nan 8.300 nan 0.000 0.491 26 D N 2.407 122.987 120.400 0.301 0.000 2.422 26 D HA 0.226 4.867 4.640 0.001 0.000 0.227 26 D C -0.385 175.984 176.300 0.116 0.000 1.190 26 D CA 0.143 54.245 54.000 0.169 0.000 0.905 26 D CB 0.953 41.819 40.800 0.110 0.000 1.034 26 D HN 0.290 nan 8.370 nan 0.000 0.507 27 V N 1.430 121.387 119.914 0.073 0.000 2.732 27 V HA 0.293 4.413 4.120 0.001 0.000 0.297 27 V C 1.498 177.558 176.094 -0.056 0.000 1.060 27 V CA -0.679 61.608 62.300 -0.021 0.000 1.038 27 V CB 1.619 33.373 31.823 -0.116 0.000 1.003 27 V HN 0.475 nan 8.190 nan 0.000 0.481 28 R N 1.819 122.289 120.500 -0.049 0.000 2.236 28 R HA 0.096 4.437 4.340 0.001 0.000 0.208 28 R C 0.568 176.835 176.300 -0.056 0.000 1.036 28 R CA 0.669 56.747 56.100 -0.037 0.000 1.001 28 R CB -0.739 29.552 30.300 -0.016 0.000 0.896 28 R HN 0.719 nan 8.270 nan 0.000 0.464 29 T N 1.924 116.424 114.554 -0.090 0.000 2.856 29 T HA 0.281 4.631 4.350 0.001 0.000 0.292 29 T C -0.436 174.128 174.700 -0.225 0.000 0.980 29 T CA -0.611 61.413 62.100 -0.126 0.000 1.091 29 T CB 1.279 70.101 68.868 -0.076 0.000 0.936 29 T HN 0.364 nan 8.240 nan 0.000 0.503 30 K N 0.925 121.181 120.400 -0.241 0.000 2.482 30 K HA 0.458 4.779 4.320 0.001 0.000 0.257 30 K C -1.568 174.883 176.600 -0.248 0.000 0.969 30 K CA -1.206 54.940 56.287 -0.235 0.000 0.842 30 K CB 1.575 34.025 32.500 -0.083 0.000 1.359 30 K HN 0.499 nan 8.250 nan 0.000 0.441 31 W N 3.244 124.524 121.300 -0.032 0.000 2.311 31 W HA 0.058 4.719 4.660 0.001 0.000 0.310 31 W C 1.224 177.727 176.519 -0.028 0.000 1.274 31 W CA -0.273 57.052 57.345 -0.034 0.000 1.215 31 W CB 0.912 30.362 29.460 -0.016 0.000 1.227 31 W HN 0.808 nan 8.180 nan 0.000 0.523 32 D N 0.415 120.948 120.400 0.222 0.000 2.263 32 D HA -0.214 4.427 4.640 0.001 0.000 0.208 32 D C 1.696 178.058 176.300 0.103 0.000 0.971 32 D CA 1.745 55.812 54.000 0.111 0.000 0.867 32 D CB -0.455 40.388 40.800 0.072 0.000 0.929 32 D HN 0.399 nan 8.370 nan 0.000 0.492 33 S N 1.813 117.594 115.700 0.135 0.000 2.329 33 S HA -0.176 4.295 4.470 0.001 0.000 0.215 33 S C 1.370 176.007 174.600 0.062 0.000 1.031 33 S CA 1.314 59.556 58.200 0.069 0.000 0.985 33 S CB -0.365 62.850 63.200 0.025 0.000 0.917 33 S HN 0.347 nan 8.310 nan 0.000 0.441 34 D N -0.561 119.892 120.400 0.089 0.000 2.431 34 D HA 0.344 4.985 4.640 0.001 0.000 0.213 34 D C 1.371 177.730 176.300 0.097 0.000 1.130 34 D CA 0.429 54.474 54.000 0.074 0.000 0.834 34 D CB -0.296 40.533 40.800 0.048 0.000 0.985 34 D HN 0.654 nan 8.370 nan 0.000 0.504 35 G N 0.843 109.718 108.800 0.125 0.000 2.257 35 G HA2 -0.346 3.615 3.960 0.001 0.000 0.267 35 G HA3 -0.346 3.615 3.960 0.001 0.000 0.267 35 G C 0.696 175.661 174.900 0.109 0.000 0.984 35 G CA 0.976 46.134 45.100 0.096 0.000 0.626 35 G HN 0.823 nan 8.290 nan 0.000 0.540 36 T N 0.654 115.312 114.554 0.173 0.000 2.906 36 T HA 0.465 4.816 4.350 0.001 0.000 0.320 36 T C -1.718 173.071 174.700 0.148 0.000 1.088 36 T CA -0.383 61.826 62.100 0.181 0.000 1.120 36 T CB 1.389 70.397 68.868 0.233 0.000 1.000 36 T HN 0.321 nan 8.240 nan 0.000 0.550 37 P HA 0.233 nan 4.420 nan 0.000 0.263 37 P C -0.672 176.459 177.300 -0.280 0.000 1.195 37 P CA -0.256 62.750 63.100 -0.158 0.000 0.762 37 P CB 0.202 31.795 31.700 -0.179 0.000 0.799 38 A N 4.938 127.436 122.820 -0.536 0.000 2.343 38 A HA 0.278 4.599 4.320 0.001 0.000 0.305 38 A C 0.157 177.528 177.584 -0.355 0.000 1.308 38 A CA -0.397 51.184 52.037 -0.759 0.000 0.949 38 A CB -0.445 17.827 19.000 -1.214 0.000 1.148 38 A HN 0.543 nan 8.150 nan 0.000 0.545 39 H N 1.629 120.727 119.070 0.047 0.000 2.481 39 H HA 0.481 5.038 4.556 0.001 0.000 0.339 39 H C 0.639 175.932 175.328 -0.058 0.000 1.131 39 H CA 0.528 56.587 56.048 0.018 0.000 1.301 39 H CB 1.697 31.501 29.762 0.070 0.000 1.476 39 H HN 0.732 nan 8.280 nan 0.000 0.529 40 T N -0.040 114.474 114.554 -0.066 0.000 2.949 40 T HA 0.530 4.881 4.350 0.001 0.000 0.287 40 T C -0.377 174.290 174.700 -0.056 0.000 1.034 40 T CA -1.010 60.944 62.100 -0.243 0.000 1.018 40 T CB 1.700 70.222 68.868 -0.577 0.000 1.135 40 T HN 0.206 nan 8.240 nan 0.000 0.532 41 L N 2.073 123.282 121.223 -0.022 0.000 2.406 41 L HA 0.720 5.060 4.340 0.001 0.000 0.272 41 L C -0.442 176.451 176.870 0.038 0.000 0.980 41 L CA -0.013 54.839 54.840 0.021 0.000 0.831 41 L CB 1.779 43.866 42.059 0.048 0.000 1.253 41 L HN 1.161 nan 8.230 nan 0.000 0.406 42 S N 3.362 119.079 115.700 0.029 0.000 2.627 42 S HA 0.937 5.408 4.470 0.001 0.000 0.283 42 S C -1.137 173.480 174.600 0.027 0.000 1.127 42 S CA -0.752 57.477 58.200 0.048 0.000 0.863 42 S CB 1.933 65.168 63.200 0.058 0.000 1.121 42 S HN 0.371 nan 8.310 nan 0.000 0.479 43 V N 1.222 121.152 119.914 0.027 0.000 2.864 43 V HA 0.576 4.696 4.120 0.001 0.000 0.314 43 V C -0.667 175.434 176.094 0.012 0.000 1.073 43 V CA -0.854 61.452 62.300 0.010 0.000 0.956 43 V CB 1.757 33.578 31.823 -0.003 0.000 1.023 43 V HN 0.908 nan 8.190 nan 0.000 0.435 44 I N 2.204 122.774 120.570 -0.000 0.000 2.377 44 I HA 0.453 4.624 4.170 0.001 0.000 0.293 44 I C 0.221 176.330 176.117 -0.013 0.000 0.987 44 I CA -0.264 61.033 61.300 -0.005 0.000 1.185 44 I CB 1.731 39.724 38.000 -0.012 0.000 1.341 44 I HN 0.816 nan 8.210 nan 0.000 0.455 45 S N 4.428 120.120 115.700 -0.014 0.000 3.551 45 S HA -0.114 4.357 4.470 0.001 0.000 0.547 45 S C -0.770 173.815 174.600 -0.025 0.000 0.699 45 S CA 0.273 58.459 58.200 -0.024 0.000 1.399 45 S CB -0.668 62.513 63.200 -0.032 0.000 0.922 45 S HN 0.554 nan 8.310 nan 0.000 0.818 46 K N 2.920 123.310 120.400 -0.017 0.000 2.324 46 K HA 0.492 4.813 4.320 0.001 0.000 0.253 46 K C -0.068 176.523 176.600 -0.016 0.000 0.932 46 K CA -0.590 55.686 56.287 -0.019 0.000 0.799 46 K CB 1.864 34.358 32.500 -0.010 0.000 1.154 46 K HN 0.771 nan 8.250 nan 0.000 0.425 47 Q N 3.256 123.030 119.800 -0.043 0.000 2.375 47 Q HA 0.531 4.872 4.340 0.001 0.000 0.271 47 Q C -1.306 174.631 176.000 -0.105 0.000 1.074 47 Q CA -0.581 55.186 55.803 -0.060 0.000 0.808 47 Q CB 1.758 30.443 28.738 -0.090 0.000 1.327 47 Q HN 0.539 nan 8.270 nan 0.000 0.441 48 M N 3.309 122.828 119.600 -0.135 0.000 2.253 48 M HA 0.537 5.018 4.480 0.001 0.000 0.314 48 M C -0.943 174.999 176.300 -0.596 0.000 1.019 48 M CA -0.484 54.606 55.300 -0.349 0.000 0.932 48 M CB 2.272 34.724 32.600 -0.247 0.000 1.606 48 M HN 0.433 nan 8.290 nan 0.000 0.430 49 R N 2.345 122.423 120.500 -0.704 0.000 2.514 49 R HA 0.781 5.122 4.340 0.001 0.000 0.301 49 R C -1.630 174.236 176.300 -0.723 0.000 0.962 49 R CA -0.440 55.327 56.100 -0.554 0.000 0.882 49 R CB 1.809 31.964 30.300 -0.242 0.000 1.143 49 R HN 0.459 nan 8.270 nan 0.000 0.452 50 F N 0.793 120.818 119.950 0.124 0.000 2.547 50 F HA 0.170 4.698 4.527 0.001 0.000 0.316 50 F C 0.520 176.419 175.800 0.164 0.000 1.121 50 F CA -1.323 56.779 58.000 0.171 0.000 0.911 50 F CB 1.664 40.828 39.000 0.274 0.000 1.179 50 F HN 0.557 nan 8.300 nan 0.000 0.443 51 D N -0.445 120.129 120.400 0.289 0.000 2.328 51 D HA 0.002 4.643 4.640 0.001 0.000 0.226 51 D C 0.268 176.668 176.300 0.166 0.000 1.066 51 D CA 0.197 54.314 54.000 0.194 0.000 0.861 51 D CB -0.260 40.622 40.800 0.137 0.000 0.912 51 D HN 0.484 nan 8.370 nan 0.000 0.521 52 N N -0.479 118.340 118.700 0.198 0.000 2.782 52 N HA -0.206 4.534 4.740 0.001 0.000 0.251 52 N C 0.661 176.212 175.510 0.069 0.000 1.101 52 N CA 1.061 54.176 53.050 0.107 0.000 0.764 52 N CB -1.658 36.868 38.487 0.066 0.000 1.122 52 N HN 0.494 nan 8.380 nan 0.000 0.561 53 S N -1.267 114.488 115.700 0.090 0.000 2.561 53 S HA 0.120 4.591 4.470 0.001 0.000 0.225 53 S C 0.371 175.004 174.600 0.055 0.000 0.977 53 S CA 0.373 58.614 58.200 0.068 0.000 0.926 53 S CB 0.616 63.862 63.200 0.078 0.000 0.769 53 S HN 0.370 nan 8.310 nan 0.000 0.533 54 E N 0.469 120.702 120.200 0.054 0.000 2.372 54 E HA 0.386 4.737 4.350 0.001 0.000 0.279 54 E C -1.352 175.236 176.600 -0.020 0.000 0.946 54 E CA -1.049 55.367 56.400 0.026 0.000 0.769 54 E CB 2.508 32.241 29.700 0.055 0.000 1.230 54 E HN 0.168 nan 8.360 nan 0.000 0.442 55 V N -0.077 119.803 119.914 -0.056 0.000 2.455 55 V HA 0.313 4.433 4.120 0.001 0.000 0.273 55 V C -2.183 173.828 176.094 -0.138 0.000 1.045 55 V CA -1.699 60.537 62.300 -0.106 0.000 0.976 55 V CB 0.034 31.807 31.823 -0.083 0.000 0.993 55 V HN 0.508 nan 8.190 nan 0.000 0.475 56 P HA 0.395 nan 4.420 nan 0.000 0.268 56 P C -0.612 176.474 177.300 -0.357 0.000 1.282 56 P CA 0.369 63.257 63.100 -0.354 0.000 0.880 56 P CB 0.843 32.025 31.700 -0.863 0.000 0.971 57 I N 3.559 123.908 120.570 -0.369 0.000 2.827 57 I HA 0.290 4.460 4.170 0.001 0.000 0.298 57 I C -1.082 174.769 176.117 -0.443 0.000 1.235 57 I CA -1.606 59.332 61.300 -0.603 0.000 1.021 57 I CB 2.565 40.215 38.000 -0.584 0.000 1.259 57 I HN 0.025 nan 8.210 nan 0.000 0.427 58 L N 4.987 125.894 121.223 -0.526 0.000 2.349 58 L HA 0.376 4.717 4.340 0.001 0.000 0.275 58 L C 1.059 177.989 176.870 0.101 0.000 1.115 58 L CA 0.803 55.572 54.840 -0.120 0.000 0.820 58 L CB 1.307 43.246 42.059 -0.200 0.000 1.135 58 L HN 0.807 nan 8.230 nan 0.000 0.445 59 T N -2.915 111.757 114.554 0.196 0.000 2.971 59 T HA -0.013 4.337 4.350 0.001 0.000 0.252 59 T C 1.318 176.188 174.700 0.284 0.000 1.022 59 T CA 0.460 62.762 62.100 0.336 0.000 0.980 59 T CB -0.330 68.772 68.868 0.390 0.000 1.044 59 T HN 0.657 nan 8.240 nan 0.000 0.501 60 T N 0.549 115.201 114.554 0.162 0.000 3.051 60 T HA 0.120 4.471 4.350 0.001 0.000 0.269 60 T C 0.530 175.312 174.700 0.137 0.000 1.127 60 T CA 0.592 62.768 62.100 0.126 0.000 1.107 60 T CB -0.556 68.377 68.868 0.109 0.000 0.898 60 T HN 0.876 nan 8.240 nan 0.000 0.517 61 K N -0.730 119.739 120.400 0.114 0.000 2.578 61 K HA 0.498 4.819 4.320 0.001 0.000 0.287 61 K C -1.560 174.993 176.600 -0.078 0.000 1.010 61 K CA -1.295 55.022 56.287 0.049 0.000 0.889 61 K CB 1.419 33.974 32.500 0.092 0.000 1.514 61 K HN -0.062 nan 8.250 nan 0.000 0.424 62 K N 1.319 121.543 120.400 -0.295 0.000 2.174 62 K HA 0.333 4.654 4.320 0.001 0.000 0.275 62 K C -1.107 175.446 176.600 -0.079 0.000 1.015 62 K CA -0.704 55.305 56.287 -0.463 0.000 0.933 62 K CB 1.369 33.388 32.500 -0.800 0.000 1.025 62 K HN 0.422 nan 8.250 nan 0.000 0.463 63 V N 3.079 123.043 119.914 0.083 0.000 2.459 63 V HA 0.324 4.445 4.120 0.001 0.000 0.295 63 V C 0.046 176.217 176.094 0.128 0.000 1.029 63 V CA -0.920 61.414 62.300 0.056 0.000 0.874 63 V CB 1.356 33.103 31.823 -0.126 0.000 0.985 63 V HN 0.937 nan 8.190 nan 0.000 0.438 64 A N 6.235 129.154 122.820 0.164 0.000 3.048 64 A HA 0.089 4.409 4.320 0.001 0.000 0.264 64 A C 1.250 178.882 177.584 0.080 0.000 1.796 64 A CA -0.336 51.784 52.037 0.138 0.000 1.445 64 A CB -0.665 18.469 19.000 0.224 0.000 1.074 64 A HN 1.089 nan 8.150 nan 0.000 0.621 65 W N 1.192 122.411 121.300 -0.135 0.000 2.342 65 W HA -0.202 4.459 4.660 0.001 0.000 0.297 65 W C 0.843 177.340 176.519 -0.037 0.000 1.213 65 W CA 1.404 58.596 57.345 -0.254 0.000 1.251 65 W CB -0.599 28.502 29.460 -0.598 0.000 1.136 65 W HN 0.491 nan 8.180 nan 0.000 0.526 66 K N 0.400 120.358 120.400 -0.736 0.000 2.211 66 K HA -0.081 4.239 4.320 0.001 0.000 0.203 66 K C 2.117 178.596 176.600 -0.201 0.000 1.050 66 K CA 2.082 58.001 56.287 -0.613 0.000 0.945 66 K CB -0.168 31.846 32.500 -0.810 0.000 0.732 66 K HN 0.104 nan 8.250 nan 0.000 0.451 67 T N 0.486 114.996 114.554 -0.073 0.000 2.978 67 T HA 0.007 4.358 4.350 0.001 0.000 0.262 67 T C 1.943 176.724 174.700 0.135 0.000 1.063 67 T CA 0.863 63.028 62.100 0.108 0.000 1.140 67 T CB -0.008 69.023 68.868 0.272 0.000 0.886 67 T HN 0.227 nan 8.240 nan 0.000 0.470 68 A N 1.815 124.562 122.820 -0.121 0.000 1.865 68 A HA -0.035 4.285 4.320 0.001 0.000 0.217 68 A C 2.257 179.709 177.584 -0.220 0.000 1.191 68 A CA 1.300 53.002 52.037 -0.558 0.000 0.623 68 A CB -0.819 17.813 19.000 -0.614 0.000 0.826 68 A HN 0.512 nan 8.150 nan 0.000 0.444 69 I N -0.772 119.708 120.570 -0.150 0.000 2.252 69 I HA -0.254 3.917 4.170 0.001 0.000 0.245 69 I C 2.459 178.480 176.117 -0.159 0.000 1.102 69 I CA 1.608 62.748 61.300 -0.267 0.000 1.385 69 I CB -0.384 37.391 38.000 -0.376 0.000 1.064 69 I HN 0.268 nan 8.210 nan 0.000 0.414 70 K N 0.708 121.069 120.400 -0.065 0.000 2.063 70 K HA -0.255 4.066 4.320 0.001 0.000 0.208 70 K C 2.114 178.742 176.600 0.047 0.000 1.048 70 K CA 1.744 58.025 56.287 -0.010 0.000 0.928 70 K CB -0.189 32.301 32.500 -0.017 0.000 0.713 70 K HN 0.328 nan 8.250 nan 0.000 0.442 71 E N 0.816 121.071 120.200 0.091 0.000 2.077 71 E HA -0.212 4.139 4.350 0.001 0.000 0.193 71 E C 2.029 178.764 176.600 0.225 0.000 0.989 71 E CA 0.778 57.295 56.400 0.194 0.000 0.800 71 E CB 0.016 29.938 29.700 0.370 0.000 0.746 71 E HN 0.107 nan 8.360 nan 0.000 0.452 72 L N 1.090 122.371 121.223 0.097 0.000 2.012 72 L HA -0.200 4.140 4.340 0.001 0.000 0.210 72 L C 2.212 179.156 176.870 0.124 0.000 1.073 72 L CA 1.641 56.513 54.840 0.054 0.000 0.748 72 L CB -0.491 41.436 42.059 -0.221 0.000 0.891 72 L HN 0.245 nan 8.230 nan 0.000 0.431 73 L N -2.174 119.080 121.223 0.050 0.000 2.042 73 L HA -0.258 4.083 4.340 0.001 0.000 0.210 73 L C 2.432 179.416 176.870 0.191 0.000 1.076 73 L CA 1.759 56.647 54.840 0.079 0.000 0.749 73 L CB -0.974 41.115 42.059 0.051 0.000 0.893 73 L HN 0.531 nan 8.230 nan 0.000 0.432 74 W N 1.358 122.655 121.300 -0.004 0.000 2.355 74 W HA -0.192 4.468 4.660 0.001 0.000 0.309 74 W C 2.250 178.770 176.519 0.001 0.000 1.206 74 W CA 1.534 58.859 57.345 -0.033 0.000 1.284 74 W CB -0.265 29.111 29.460 -0.141 0.000 1.145 74 W HN -0.032 nan 8.180 nan 0.000 0.502 75 I N -1.195 119.352 120.570 -0.039 0.000 2.162 75 I HA -0.255 3.916 4.170 0.001 0.000 0.238 75 I C 2.107 178.190 176.117 -0.057 0.000 1.076 75 I CA 1.738 62.925 61.300 -0.188 0.000 1.353 75 I CB -0.909 37.148 38.000 0.095 0.000 1.063 75 I HN -0.007 nan 8.210 nan 0.000 0.408 76 W N 0.720 122.047 121.300 0.044 0.000 2.452 76 W HA -0.069 4.591 4.660 0.001 0.000 0.313 76 W C 2.817 179.475 176.519 0.231 0.000 1.176 76 W CA 0.881 58.315 57.345 0.148 0.000 1.350 76 W CB -0.658 28.930 29.460 0.213 0.000 1.148 76 W HN 0.080 nan 8.180 nan 0.000 0.498 77 Q N 0.325 120.374 119.800 0.415 0.000 1.994 77 Q HA -0.150 4.191 4.340 0.001 0.000 0.198 77 Q C 2.069 178.266 176.000 0.327 0.000 0.976 77 Q CA 1.673 57.656 55.803 0.299 0.000 0.828 77 Q CB -0.525 28.192 28.738 -0.034 0.000 0.894 77 Q HN 0.273 nan 8.270 nan 0.000 0.432 78 L N 0.320 121.665 121.223 0.204 0.000 2.291 78 L HA -0.030 4.311 4.340 0.001 0.000 0.214 78 L C 0.508 177.421 176.870 0.072 0.000 1.120 78 L CA 0.567 55.501 54.840 0.156 0.000 0.799 78 L CB -0.210 41.941 42.059 0.153 0.000 0.925 78 L HN 0.234 nan 8.230 nan 0.000 0.446 79 K N 0.430 120.836 120.400 0.011 0.000 3.077 79 K HA -0.177 4.144 4.320 0.001 0.000 0.264 79 K C 0.185 176.676 176.600 -0.183 0.000 1.008 79 K CA 0.356 56.584 56.287 -0.100 0.000 0.740 79 K CB -1.443 31.036 32.500 -0.035 0.000 1.273 79 K HN 0.273 nan 8.250 nan 0.000 0.477 80 S N 0.701 116.196 115.700 -0.343 0.000 2.565 80 S HA 0.419 4.889 4.470 0.001 0.000 0.290 80 S C 0.818 175.041 174.600 -0.628 0.000 1.150 80 S CA -0.513 57.492 58.200 -0.326 0.000 1.058 80 S CB 0.800 63.958 63.200 -0.069 0.000 1.032 80 S HN 0.422 nan 8.310 nan 0.000 0.510 81 N N 2.412 121.010 118.700 -0.170 0.000 2.171 81 N HA 0.089 4.830 4.740 0.001 0.000 0.212 81 N C -0.583 175.095 175.510 0.281 0.000 1.184 81 N CA -0.270 52.742 53.050 -0.063 0.000 0.888 81 N CB 0.021 38.561 38.487 0.088 0.000 1.038 81 N HN 0.498 nan 8.380 nan 0.000 0.517 82 D N 0.969 121.576 120.400 0.345 0.000 2.317 82 D HA 0.099 4.739 4.640 0.001 0.000 0.252 82 D C 1.092 177.676 176.300 0.473 0.000 1.174 82 D CA -0.202 54.012 54.000 0.357 0.000 0.866 82 D CB 2.089 43.039 40.800 0.250 0.000 1.127 82 D HN -0.182 nan 8.370 nan 0.000 0.467 83 V N 4.523 124.608 119.914 0.284 0.000 2.667 83 V HA -0.182 3.939 4.120 0.001 0.000 0.252 83 V C 2.080 178.127 176.094 -0.079 0.000 1.065 83 V CA 0.835 63.157 62.300 0.037 0.000 1.083 83 V CB -0.430 31.456 31.823 0.104 0.000 0.692 83 V HN 0.558 nan 8.190 nan 0.000 0.468 84 N N 0.795 119.510 118.700 0.025 0.000 2.149 84 N HA -0.173 4.567 4.740 0.001 0.000 0.188 84 N C 1.475 176.960 175.510 -0.040 0.000 1.019 84 N CA 1.684 54.732 53.050 -0.005 0.000 0.857 84 N CB -0.359 38.155 38.487 0.044 0.000 0.997 84 N HN 0.474 nan 8.380 nan 0.000 0.426 85 D N 0.695 121.108 120.400 0.021 0.000 2.178 85 D HA -0.096 4.545 4.640 0.001 0.000 0.201 85 D C 2.006 178.221 176.300 -0.141 0.000 0.980 85 D CA 0.335 54.356 54.000 0.035 0.000 0.842 85 D CB -0.227 40.708 40.800 0.225 0.000 0.948 85 D HN 0.141 nan 8.370 nan 0.000 0.472 86 L N 0.915 121.868 121.223 -0.451 0.000 2.156 86 L HA -0.015 4.326 4.340 0.001 0.000 0.208 86 L C 1.500 178.104 176.870 -0.442 0.000 1.095 86 L CA 1.427 55.833 54.840 -0.722 0.000 0.770 86 L CB -0.521 40.686 42.059 -1.420 0.000 0.914 86 L HN -0.037 nan 8.230 nan 0.000 0.439 87 N N -0.976 117.498 118.700 -0.377 0.000 2.120 87 N HA -0.192 4.549 4.740 0.001 0.000 0.188 87 N C 1.741 177.107 175.510 -0.240 0.000 1.024 87 N CA 1.514 54.316 53.050 -0.413 0.000 0.852 87 N CB -0.203 38.089 38.487 -0.325 0.000 1.003 87 N HN 0.352 nan 8.380 nan 0.000 0.424 88 M N 0.108 119.628 119.600 -0.135 0.000 2.435 88 M HA -0.106 4.374 4.480 0.001 0.000 0.262 88 M C 1.313 177.579 176.300 -0.057 0.000 1.065 88 M CA 1.207 56.471 55.300 -0.060 0.000 1.076 88 M CB -0.187 32.399 32.600 -0.022 0.000 1.403 88 M HN 0.209 nan 8.290 nan 0.000 0.454 89 M N -0.517 119.023 119.600 -0.099 0.000 2.494 89 M HA 0.193 4.674 4.480 0.001 0.000 0.232 89 M C 0.922 177.176 176.300 -0.077 0.000 1.137 89 M CA 0.188 55.445 55.300 -0.072 0.000 1.012 89 M CB 0.206 32.756 32.600 -0.084 0.000 1.567 89 M HN 0.497 nan 8.290 nan 0.000 0.486 90 G N 1.291 110.035 108.800 -0.093 0.000 2.160 90 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 90 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 90 G C -0.285 174.573 174.900 -0.070 0.000 1.022 90 G CA -0.206 44.863 45.100 -0.052 0.000 0.741 90 G HN 0.354 nan 8.290 nan 0.000 0.508 91 V N 0.506 120.299 119.914 -0.202 0.000 2.487 91 V HA 0.568 4.689 4.120 0.001 0.000 0.298 91 V C 0.565 176.477 176.094 -0.303 0.000 1.028 91 V CA -0.854 61.357 62.300 -0.150 0.000 0.860 91 V CB 1.766 33.510 31.823 -0.130 0.000 0.991 91 V HN 0.374 nan 8.190 nan 0.000 0.427 92 H N 4.138 123.216 119.070 0.014 0.000 3.058 92 H HA 0.210 4.767 4.556 0.001 0.000 0.266 92 H C 1.815 177.185 175.328 0.069 0.000 1.135 92 H CA 0.450 56.514 56.048 0.026 0.000 1.174 92 H CB 0.973 30.739 29.762 0.008 0.000 1.581 92 H HN 0.783 nan 8.280 nan 0.000 0.553 93 I N -2.351 118.329 120.570 0.185 0.000 2.567 93 I HA -0.137 4.033 4.170 0.001 0.000 0.257 93 I C 1.314 177.542 176.117 0.184 0.000 1.184 93 I CA 1.180 62.573 61.300 0.154 0.000 1.451 93 I CB -0.256 37.810 38.000 0.110 0.000 1.089 93 I HN -0.025 nan 8.210 nan 0.000 0.441 94 W N 1.783 123.119 121.300 0.060 0.000 3.197 94 W HA 0.151 4.812 4.660 0.001 0.000 0.274 94 W C 1.650 178.278 176.519 0.181 0.000 1.297 94 W CA -0.008 57.461 57.345 0.207 0.000 1.662 94 W CB -0.347 29.137 29.460 0.041 0.000 1.106 94 W HN 0.121 nan 8.180 nan 0.000 0.663 95 D N 0.394 120.943 120.400 0.248 0.000 2.190 95 D HA -0.274 4.367 4.640 0.001 0.000 0.200 95 D C 2.121 178.459 176.300 0.064 0.000 0.992 95 D CA 1.842 55.935 54.000 0.155 0.000 0.854 95 D CB -0.519 40.366 40.800 0.142 0.000 0.936 95 D HN 0.427 nan 8.370 nan 0.000 0.462 96 Q N -0.907 118.843 119.800 -0.082 0.000 2.226 96 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 96 Q C 1.238 177.013 176.000 -0.374 0.000 0.975 96 Q CA 1.060 56.667 55.803 -0.327 0.000 0.866 96 Q CB -0.639 27.736 28.738 -0.605 0.000 0.915 96 Q HN 0.461 nan 8.270 nan 0.000 0.440 97 W N 2.718 124.071 121.300 0.087 0.000 3.278 97 W HA 0.179 4.839 4.660 0.001 0.000 0.308 97 W C 0.007 176.620 176.519 0.156 0.000 1.253 97 W CA -0.738 56.680 57.345 0.122 0.000 1.759 97 W CB 0.500 30.061 29.460 0.168 0.000 1.093 97 W HN -0.021 nan 8.180 nan 0.000 0.648 98 K N 1.482 122.064 120.400 0.304 0.000 2.322 98 K HA 0.269 4.590 4.320 0.001 0.000 0.283 98 K C 0.138 176.836 176.600 0.162 0.000 1.042 98 K CA -0.347 56.087 56.287 0.244 0.000 0.958 98 K CB 0.991 33.612 32.500 0.202 0.000 0.984 98 K HN 0.144 nan 8.250 nan 0.000 0.473 99 Q N 1.568 121.459 119.800 0.152 0.000 2.370 99 Q HA -0.021 4.319 4.340 0.001 0.000 0.186 99 Q C 0.932 176.979 176.000 0.079 0.000 1.093 99 Q CA -0.374 55.489 55.803 0.100 0.000 1.142 99 Q CB 0.383 29.171 28.738 0.082 0.000 1.175 99 Q HN 0.827 nan 8.270 nan 0.000 0.625 100 E N 0.668 120.901 120.200 0.055 0.000 2.085 100 E HA -0.240 4.110 4.350 0.001 0.000 0.194 100 E C 1.055 177.687 176.600 0.054 0.000 0.994 100 E CA 1.556 57.984 56.400 0.047 0.000 0.801 100 E CB 0.029 29.749 29.700 0.033 0.000 0.743 100 E HN 0.641 nan 8.360 nan 0.000 0.453 101 D N -1.126 119.308 120.400 0.057 0.000 2.378 101 D HA -0.032 4.608 4.640 0.001 0.000 0.227 101 D C 1.244 177.594 176.300 0.084 0.000 1.012 101 D CA 0.928 54.966 54.000 0.064 0.000 0.905 101 D CB -0.198 40.637 40.800 0.059 0.000 0.895 101 D HN 0.341 nan 8.370 nan 0.000 0.532 102 G N -0.062 108.795 108.800 0.096 0.000 2.148 102 G HA2 -0.259 3.701 3.960 0.001 0.000 0.254 102 G HA3 -0.259 3.701 3.960 0.001 0.000 0.254 102 G C 0.412 175.407 174.900 0.159 0.000 0.981 102 G CA 0.798 45.968 45.100 0.118 0.000 0.670 102 G HN 0.865 nan 8.290 nan 0.000 0.528 103 T N -1.889 112.761 114.554 0.161 0.000 2.950 103 T HA 0.687 5.037 4.350 0.001 0.000 0.288 103 T C 1.273 176.107 174.700 0.225 0.000 1.035 103 T CA -0.456 61.763 62.100 0.199 0.000 1.028 103 T CB 1.758 70.716 68.868 0.149 0.000 1.109 103 T HN 1.037 nan 8.240 nan 0.000 0.514 104 I N -0.865 119.873 120.570 0.280 0.000 3.864 104 I HA 0.585 4.756 4.170 0.001 0.000 0.326 104 I C 0.985 177.218 176.117 0.193 0.000 1.444 104 I CA -0.458 61.031 61.300 0.314 0.000 1.195 104 I CB -1.233 37.053 38.000 0.478 0.000 1.124 104 I HN 1.159 nan 8.210 nan 0.000 0.407 105 G N 2.082 110.943 108.800 0.101 0.000 2.584 105 G HA2 -0.278 3.683 3.960 0.001 0.000 0.229 105 G HA3 -0.278 3.683 3.960 0.001 0.000 0.229 105 G C -0.136 174.737 174.900 -0.045 0.000 1.320 105 G CA 0.032 45.121 45.100 -0.017 0.000 0.891 105 G HN 0.662 nan 8.290 nan 0.000 0.573 106 H N 1.329 120.179 119.070 -0.368 0.000 2.813 106 H HA 0.481 5.037 4.556 0.001 0.000 0.312 106 H C 1.149 176.394 175.328 -0.139 0.000 1.228 106 H CA 0.096 55.771 56.048 -0.622 0.000 1.154 106 H CB -0.278 29.092 29.762 -0.654 0.000 1.418 106 H HN 0.757 nan 8.280 nan 0.000 0.525 107 A N -0.247 122.627 122.820 0.090 0.000 2.288 107 A HA 0.413 4.734 4.320 0.001 0.000 0.328 107 A C -0.308 177.390 177.584 0.190 0.000 1.123 107 A CA -0.574 51.525 52.037 0.103 0.000 0.861 107 A CB 0.970 20.054 19.000 0.139 0.000 1.272 107 A HN 0.457 nan 8.150 nan 0.000 0.490 108 Y N -0.714 119.606 120.300 0.034 0.000 2.767 108 Y HA -0.447 4.104 4.550 0.001 0.000 0.473 108 Y C 2.342 178.145 175.900 -0.161 0.000 1.106 108 Y CA 2.279 60.350 58.100 -0.048 0.000 2.834 108 Y CB -1.589 36.822 38.460 -0.081 0.000 1.131 108 Y HN 0.966 nan 8.280 nan 0.000 0.614 109 G N -0.943 107.788 108.800 -0.116 0.000 2.507 109 G HA2 -0.317 3.644 3.960 0.001 0.000 0.221 109 G HA3 -0.317 3.644 3.960 0.001 0.000 0.221 109 G C 1.310 176.129 174.900 -0.135 0.000 1.119 109 G CA 1.293 46.236 45.100 -0.260 0.000 0.751 109 G HN 0.521 nan 8.290 nan 0.000 0.574 110 F N 0.962 120.806 119.950 -0.177 0.000 2.171 110 F HA -0.076 4.452 4.527 0.001 0.000 0.300 110 F C 2.852 178.560 175.800 -0.153 0.000 1.090 110 F CA 1.774 59.684 58.000 -0.150 0.000 1.293 110 F CB 0.067 38.996 39.000 -0.118 0.000 1.013 110 F HN 0.079 nan 8.300 nan 0.000 0.486 111 Q N 0.501 120.299 119.800 -0.003 0.000 2.046 111 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 111 Q C 2.477 178.352 176.000 -0.207 0.000 0.975 111 Q CA 1.584 57.325 55.803 -0.102 0.000 0.836 111 Q CB -0.785 27.932 28.738 -0.036 0.000 0.896 111 Q HN 0.481 nan 8.270 nan 0.000 0.428 112 L N -0.476 120.612 121.223 -0.224 0.000 2.265 112 L HA -0.075 4.265 4.340 0.001 0.000 0.215 112 L C 1.864 178.610 176.870 -0.206 0.000 1.117 112 L CA 1.065 55.747 54.840 -0.262 0.000 0.782 112 L CB -0.401 41.423 42.059 -0.391 0.000 0.914 112 L HN 0.222 nan 8.230 nan 0.000 0.441 113 G N -0.867 107.788 108.800 -0.242 0.000 3.233 113 G HA2 -0.001 3.960 3.960 0.001 0.000 0.234 113 G HA3 -0.001 3.960 3.960 0.001 0.000 0.234 113 G C 0.546 175.261 174.900 -0.308 0.000 1.137 113 G CA -0.342 44.624 45.100 -0.223 0.000 0.763 113 G HN 0.068 nan 8.290 nan 0.000 0.549 114 K N 1.911 122.082 120.400 -0.382 0.000 2.349 114 K HA 0.138 4.458 4.320 0.001 0.000 0.289 114 K C 0.300 176.763 176.600 -0.228 0.000 1.064 114 K CA -0.325 55.725 56.287 -0.395 0.000 0.947 114 K CB 0.382 32.626 32.500 -0.426 0.000 1.007 114 K HN 0.250 nan 8.250 nan 0.000 0.478 115 K N 4.318 124.605 120.400 -0.187 0.000 2.110 115 K HA 0.038 4.359 4.320 0.001 0.000 0.260 115 K C -0.053 176.481 176.600 -0.111 0.000 1.126 115 K CA 0.001 56.215 56.287 -0.122 0.000 1.005 115 K CB -0.189 32.253 32.500 -0.097 0.000 1.336 115 K HN 0.607 nan 8.250 nan 0.000 0.369 116 N N 2.191 120.822 118.700 -0.116 0.000 2.159 116 N HA 0.046 4.786 4.740 0.001 0.000 0.217 116 N C -0.466 174.969 175.510 -0.125 0.000 1.223 116 N CA -0.732 52.251 53.050 -0.112 0.000 0.896 116 N CB 0.472 38.888 38.487 -0.117 0.000 1.064 116 N HN 0.188 nan 8.380 nan 0.000 0.518 117 R N 1.253 121.672 120.500 -0.135 0.000 2.445 117 R HA 0.310 4.651 4.340 0.001 0.000 0.308 117 R C -0.670 175.594 176.300 -0.059 0.000 0.961 117 R CA -0.495 55.496 56.100 -0.183 0.000 0.862 117 R CB 1.757 31.797 30.300 -0.432 0.000 1.144 117 R HN -0.022 nan 8.270 nan 0.000 0.447 118 S N 2.168 117.844 115.700 -0.039 0.000 2.523 118 S HA 0.472 4.942 4.470 0.001 0.000 0.275 118 S C -0.752 173.890 174.600 0.071 0.000 1.281 118 S CA -0.421 57.784 58.200 0.007 0.000 1.050 118 S CB 0.124 63.322 63.200 -0.004 0.000 0.937 118 S HN 0.370 nan 8.310 nan 0.000 0.492 119 L N 5.366 126.610 121.223 0.036 0.000 2.580 119 L HA 0.452 4.793 4.340 0.001 0.000 0.266 119 L C -0.356 176.486 176.870 -0.047 0.000 0.955 119 L CA 0.161 54.993 54.840 -0.014 0.000 0.886 119 L CB 0.766 42.793 42.059 -0.054 0.000 1.263 119 L HN 0.921 nan 8.230 nan 0.000 0.406 120 N N 3.890 122.563 118.700 -0.045 0.000 2.705 120 N HA -0.187 4.553 4.740 0.001 0.000 0.255 120 N C 0.879 176.380 175.510 -0.014 0.000 1.008 120 N CA 0.868 53.903 53.050 -0.025 0.000 0.742 120 N CB -0.843 37.628 38.487 -0.026 0.000 0.906 120 N HN 1.273 nan 8.380 nan 0.000 0.541 121 G N -0.662 108.132 108.800 -0.010 0.000 2.225 121 G HA2 -0.335 3.626 3.960 0.001 0.000 0.267 121 G HA3 -0.335 3.626 3.960 0.001 0.000 0.267 121 G C -0.193 174.700 174.900 -0.011 0.000 1.024 121 G CA 0.937 46.032 45.100 -0.008 0.000 0.784 121 G HN 0.664 nan 8.290 nan 0.000 0.507 122 E N -0.659 119.533 120.200 -0.013 0.000 2.331 122 E HA 0.583 4.934 4.350 0.001 0.000 0.275 122 E C -0.423 176.169 176.600 -0.014 0.000 0.895 122 E CA -1.010 55.381 56.400 -0.015 0.000 0.753 122 E CB 0.920 30.610 29.700 -0.017 0.000 1.216 122 E HN -0.012 nan 8.360 nan 0.000 0.434 123 K N 2.427 122.815 120.400 -0.020 0.000 2.248 123 K HA 0.336 4.657 4.320 0.001 0.000 0.281 123 K C -0.251 176.336 176.600 -0.023 0.000 1.054 123 K CA -0.411 55.861 56.287 -0.025 0.000 0.903 123 K CB 0.862 33.338 32.500 -0.039 0.000 1.077 123 K HN 0.439 nan 8.250 nan 0.000 0.474 124 V N -0.923 118.990 119.914 -0.003 0.000 3.177 124 V HA 0.530 4.651 4.120 0.001 0.000 0.319 124 V C -0.126 175.963 176.094 -0.009 0.000 1.125 124 V CA -1.118 61.189 62.300 0.011 0.000 1.029 124 V CB 1.643 33.505 31.823 0.064 0.000 1.119 124 V HN 0.724 nan 8.190 nan 0.000 0.452 125 D N -0.439 119.960 120.400 -0.003 0.000 2.440 125 D HA 0.310 4.951 4.640 0.001 0.000 0.258 125 D C 0.797 177.102 176.300 0.009 0.000 1.092 125 D CA -0.637 53.341 54.000 -0.037 0.000 1.016 125 D CB 0.983 41.744 40.800 -0.065 0.000 1.141 125 D HN 0.562 nan 8.370 nan 0.000 0.552 126 Q N -0.615 119.162 119.800 -0.037 0.000 2.197 126 Q HA -0.154 4.186 4.340 0.001 0.000 0.207 126 Q C 1.939 177.977 176.000 0.062 0.000 0.984 126 Q CA 1.502 57.306 55.803 0.001 0.000 0.869 126 Q CB -0.193 28.508 28.738 -0.061 0.000 0.906 126 Q HN 0.442 nan 8.270 nan 0.000 0.426 127 V N 0.950 120.883 119.914 0.031 0.000 2.283 127 V HA -0.214 3.906 4.120 0.001 0.000 0.243 127 V C 1.641 177.762 176.094 0.045 0.000 1.039 127 V CA 1.815 64.141 62.300 0.043 0.000 1.016 127 V CB -0.500 31.366 31.823 0.072 0.000 0.650 127 V HN 0.277 nan 8.190 nan 0.000 0.449 128 D N -0.737 119.730 120.400 0.111 0.000 2.104 128 D HA -0.219 4.422 4.640 0.001 0.000 0.194 128 D C 1.984 178.345 176.300 0.101 0.000 0.994 128 D CA 1.736 55.806 54.000 0.117 0.000 0.830 128 D CB -0.345 40.518 40.800 0.105 0.000 0.959 128 D HN 0.530 nan 8.370 nan 0.000 0.452 129 Y N 1.098 121.398 120.300 0.001 0.000 2.128 129 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 129 Y C 2.291 178.210 175.900 0.032 0.000 1.154 129 Y CA 1.217 59.318 58.100 0.001 0.000 1.149 129 Y CB -0.351 38.101 38.460 -0.013 0.000 0.976 129 Y HN -0.055 nan 8.280 nan 0.000 0.505 130 L N -0.027 121.287 121.223 0.151 0.000 1.994 130 L HA -0.223 4.117 4.340 0.001 0.000 0.208 130 L C 2.148 178.918 176.870 -0.167 0.000 1.071 130 L CA 1.830 56.673 54.840 0.005 0.000 0.745 130 L CB -0.927 41.103 42.059 -0.047 0.000 0.892 130 L HN 0.314 nan 8.230 nan 0.000 0.431 131 L N -0.969 120.155 121.223 -0.164 0.000 1.990 131 L HA -0.302 4.038 4.340 0.001 0.000 0.213 131 L C 2.646 179.459 176.870 -0.096 0.000 1.072 131 L CA 1.923 56.657 54.840 -0.178 0.000 0.755 131 L CB -0.962 41.017 42.059 -0.135 0.000 0.889 131 L HN 0.511 nan 8.230 nan 0.000 0.432 132 H N -0.452 118.531 119.070 -0.146 0.000 2.267 132 H HA -0.197 4.359 4.556 0.001 0.000 0.297 132 H C 2.393 177.628 175.328 -0.154 0.000 1.080 132 H CA 1.832 57.794 56.048 -0.144 0.000 1.278 132 H CB 0.155 29.809 29.762 -0.180 0.000 1.365 132 H HN 0.213 nan 8.280 nan 0.000 0.489 133 Q N 0.353 120.171 119.800 0.030 0.000 2.181 133 Q HA -0.134 4.206 4.340 0.001 0.000 0.205 133 Q C 2.685 178.705 176.000 0.034 0.000 0.980 133 Q CA 1.159 56.994 55.803 0.054 0.000 0.862 133 Q CB -0.258 28.520 28.738 0.067 0.000 0.905 133 Q HN 0.574 nan 8.270 nan 0.000 0.429 134 L N 0.178 121.299 121.223 -0.170 0.000 2.093 134 L HA -0.194 4.147 4.340 0.001 0.000 0.208 134 L C 2.447 179.332 176.870 0.025 0.000 1.085 134 L CA 1.191 55.879 54.840 -0.253 0.000 0.755 134 L CB -0.225 41.627 42.059 -0.345 0.000 0.904 134 L HN 0.124 nan 8.230 nan 0.000 0.435 135 K N 0.355 120.753 120.400 -0.003 0.000 2.063 135 K HA -0.024 4.297 4.320 0.001 0.000 0.204 135 K C 1.702 178.278 176.600 -0.041 0.000 1.039 135 K CA 1.353 57.645 56.287 0.008 0.000 0.957 135 K CB -0.018 32.418 32.500 -0.106 0.000 0.764 135 K HN 0.165 nan 8.250 nan 0.000 0.447 136 N N 0.013 118.612 118.700 -0.168 0.000 2.216 136 N HA -0.100 4.641 4.740 0.001 0.000 0.183 136 N C 0.269 175.769 175.510 -0.016 0.000 1.017 136 N CA 1.091 54.043 53.050 -0.164 0.000 0.861 136 N CB 0.058 38.286 38.487 -0.431 0.000 0.986 136 N HN 0.210 nan 8.380 nan 0.000 0.428 137 N N 0.587 119.315 118.700 0.047 0.000 2.696 137 N HA 0.179 4.919 4.740 0.001 0.000 0.308 137 N C -2.870 172.740 175.510 0.167 0.000 1.915 137 N CA -1.669 51.439 53.050 0.096 0.000 0.906 137 N CB 0.791 39.334 38.487 0.093 0.000 1.284 137 N HN 0.006 nan 8.380 nan 0.000 0.488 138 P HA 0.077 nan 4.420 nan 0.000 0.271 138 P C -0.021 177.380 177.300 0.169 0.000 1.244 138 P CA 0.508 63.728 63.100 0.199 0.000 0.793 138 P CB 0.827 32.608 31.700 0.136 0.000 0.984 139 S N -3.101 112.706 115.700 0.179 0.000 2.857 139 S HA -0.169 4.302 4.470 0.001 0.000 0.268 139 S C 0.659 175.269 174.600 0.017 0.000 1.297 139 S CA 1.309 59.567 58.200 0.098 0.000 1.280 139 S CB -2.630 60.614 63.200 0.074 0.000 1.562 139 S HN 0.975 nan 8.310 nan 0.000 0.661 140 S N 1.010 116.649 115.700 -0.102 0.000 2.576 140 S HA 0.478 4.949 4.470 0.001 0.000 0.276 140 S C 0.454 174.890 174.600 -0.272 0.000 1.339 140 S CA -0.549 57.504 58.200 -0.245 0.000 1.039 140 S CB 0.861 63.824 63.200 -0.396 0.000 0.902 140 S HN 0.423 nan 8.310 nan 0.000 0.516 141 R N 0.913 121.333 120.500 -0.133 0.000 2.480 141 R HA 0.248 4.588 4.340 0.001 0.000 0.277 141 R C 0.516 176.776 176.300 -0.067 0.000 1.008 141 R CA -0.033 56.038 56.100 -0.048 0.000 1.090 141 R CB 0.087 30.393 30.300 0.011 0.000 1.234 141 R HN 0.617 nan 8.270 nan 0.000 0.549 142 R N -0.455 119.953 120.500 -0.153 0.000 2.659 142 R HA 0.145 4.486 4.340 0.001 0.000 0.418 142 R C -0.573 175.731 176.300 0.007 0.000 1.076 142 R CA -0.192 55.873 56.100 -0.058 0.000 1.093 142 R CB 0.477 30.766 30.300 -0.020 0.000 1.400 142 R HN 0.303 nan 8.270 nan 0.000 0.583 143 H N 1.217 120.334 119.070 0.078 0.000 3.045 143 H HA 0.245 4.801 4.556 0.001 0.000 0.254 143 H C -0.289 175.158 175.328 0.198 0.000 1.747 143 H CA 0.063 56.198 56.048 0.146 0.000 1.444 143 H CB 0.021 29.864 29.762 0.135 0.000 1.778 143 H HN 0.034 nan 8.280 nan 0.000 0.544 144 I N 1.965 122.697 120.570 0.270 0.000 2.533 144 I HA 0.195 4.365 4.170 0.001 0.000 0.290 144 I C -0.038 176.196 176.117 0.195 0.000 1.056 144 I CA -0.777 60.635 61.300 0.187 0.000 1.057 144 I CB 2.230 40.276 38.000 0.076 0.000 1.240 144 I HN 0.342 nan 8.210 nan 0.000 0.423 145 T N 2.919 117.600 114.554 0.211 0.000 2.888 145 T HA 0.768 5.118 4.350 0.001 0.000 0.284 145 T C -0.580 174.170 174.700 0.083 0.000 1.017 145 T CA -0.751 61.445 62.100 0.159 0.000 1.022 145 T CB 2.203 71.218 68.868 0.246 0.000 1.013 145 T HN 0.409 nan 8.240 nan 0.000 0.465 146 M N 2.935 122.566 119.600 0.051 0.000 2.213 146 M HA 0.471 4.952 4.480 0.001 0.000 0.286 146 M C -0.665 175.683 176.300 0.081 0.000 1.008 146 M CA -1.067 54.288 55.300 0.091 0.000 0.937 146 M CB 1.214 33.880 32.600 0.110 0.000 1.600 146 M HN 0.708 nan 8.290 nan 0.000 0.450 147 L N 2.864 124.170 121.223 0.140 0.000 2.354 147 L HA 0.147 4.488 4.340 0.001 0.000 0.212 147 L C 0.587 177.527 176.870 0.117 0.000 1.091 147 L CA 0.166 55.049 54.840 0.072 0.000 0.828 147 L CB -0.012 42.062 42.059 0.025 0.000 0.973 147 L HN 0.680 nan 8.230 nan 0.000 0.461 148 W N 3.507 124.845 121.300 0.063 0.000 1.539 148 W HA 0.005 4.666 4.660 0.001 0.000 0.502 148 W C 0.234 176.746 176.519 -0.012 0.000 0.689 148 W CA -0.097 57.241 57.345 -0.010 0.000 2.088 148 W CB -0.154 29.275 29.460 -0.052 0.000 1.686 148 W HN 0.077 nan 8.180 nan 0.000 0.211 149 N N 4.341 122.976 118.700 -0.109 0.000 2.401 149 N HA 0.074 4.815 4.740 0.001 0.000 0.255 149 N C -1.680 173.714 175.510 -0.194 0.000 1.110 149 N CA -1.623 51.379 53.050 -0.081 0.000 0.949 149 N CB 1.451 39.911 38.487 -0.045 0.000 1.110 149 N HN 0.066 nan 8.380 nan 0.000 0.490 150 P HA -0.109 nan 4.420 nan 0.000 0.216 150 P C 0.441 177.679 177.300 -0.103 0.000 1.150 150 P CA 1.152 64.195 63.100 -0.096 0.000 0.843 150 P CB 0.399 32.110 31.700 0.020 0.000 0.787 151 D N -0.985 119.378 120.400 -0.062 0.000 2.224 151 D HA -0.100 4.541 4.640 0.001 0.000 0.205 151 D C 1.604 177.873 176.300 -0.052 0.000 0.965 151 D CA 0.946 54.920 54.000 -0.042 0.000 0.852 151 D CB -0.185 40.609 40.800 -0.011 0.000 0.947 151 D HN 0.275 nan 8.370 nan 0.000 0.494 152 E N 0.175 120.334 120.200 -0.069 0.000 2.447 152 E HA -0.004 4.347 4.350 0.001 0.000 0.195 152 E C 2.004 178.511 176.600 -0.155 0.000 1.028 152 E CA -0.237 56.130 56.400 -0.055 0.000 0.876 152 E CB 0.249 29.966 29.700 0.028 0.000 0.885 152 E HN 0.137 nan 8.360 nan 0.000 0.500 153 L N 2.025 123.096 121.223 -0.253 0.000 2.064 153 L HA -0.243 4.097 4.340 0.001 0.000 0.216 153 L C 1.545 178.272 176.870 -0.238 0.000 1.077 153 L CA 1.844 56.473 54.840 -0.351 0.000 0.766 153 L CB -0.633 41.168 42.059 -0.430 0.000 0.890 153 L HN 0.049 nan 8.230 nan 0.000 0.435 154 D N -1.431 118.867 120.400 -0.169 0.000 2.323 154 D HA 0.055 4.695 4.640 0.001 0.000 0.209 154 D C 1.673 177.889 176.300 -0.140 0.000 0.973 154 D CA 1.024 54.945 54.000 -0.132 0.000 0.874 154 D CB 0.145 40.885 40.800 -0.100 0.000 0.930 154 D HN 0.350 nan 8.370 nan 0.000 0.521 155 A N 0.111 122.825 122.820 -0.177 0.000 2.462 155 A HA 0.246 4.566 4.320 0.001 0.000 0.261 155 A C 0.601 178.049 177.584 -0.226 0.000 1.323 155 A CA -0.158 51.723 52.037 -0.260 0.000 0.913 155 A CB -0.335 18.407 19.000 -0.430 0.000 1.028 155 A HN 0.047 nan 8.150 nan 0.000 0.511 156 M N -0.242 119.272 119.600 -0.142 0.000 2.167 156 M HA 0.384 4.865 4.480 0.001 0.000 0.333 156 M C 1.204 177.491 176.300 -0.021 0.000 1.030 156 M CA -0.374 54.877 55.300 -0.081 0.000 0.963 156 M CB 1.904 34.435 32.600 -0.115 0.000 1.589 156 M HN 0.246 nan 8.290 nan 0.000 0.431 157 A N 4.191 127.042 122.820 0.051 0.000 2.076 157 A HA 0.041 4.361 4.320 0.001 0.000 0.220 157 A C 0.487 178.148 177.584 0.128 0.000 1.160 157 A CA 1.147 53.263 52.037 0.130 0.000 0.653 157 A CB -0.186 18.950 19.000 0.227 0.000 0.801 157 A HN 0.668 nan 8.150 nan 0.000 0.455 158 L N -3.541 117.710 121.223 0.046 0.000 2.592 158 L HA 0.520 4.861 4.340 0.001 0.000 0.258 158 L C -0.701 176.141 176.870 -0.047 0.000 0.926 158 L CA -0.591 54.202 54.840 -0.079 0.000 0.885 158 L CB 0.157 41.948 42.059 -0.446 0.000 1.380 158 L HN 0.109 nan 8.230 nan 0.000 0.415 159 T N 0.360 114.871 114.554 -0.071 0.000 2.817 159 T HA 0.688 5.039 4.350 0.001 0.000 0.293 159 T C -2.161 172.551 174.700 0.018 0.000 0.964 159 T CA -1.227 60.830 62.100 -0.073 0.000 1.085 159 T CB 0.867 69.707 68.868 -0.046 0.000 0.921 159 T HN 0.717 nan 8.240 nan 0.000 0.502 160 P HA 0.200 nan 4.420 nan 0.000 0.271 160 P C 0.229 177.671 177.300 0.236 0.000 1.216 160 P CA -0.554 62.549 63.100 0.005 0.000 0.776 160 P CB 0.816 32.296 31.700 -0.367 0.000 0.881 161 C N 1.887 121.368 119.300 0.302 0.000 2.602 161 C HA 0.031 4.491 4.460 0.001 0.000 0.282 161 C C 1.271 176.448 174.990 0.312 0.000 1.313 161 C CA 0.180 59.366 59.018 0.280 0.000 1.699 161 C CB -0.294 27.608 27.740 0.271 0.000 2.124 161 C HN 0.345 nan 8.230 nan 0.000 0.509 162 V N 2.561 122.648 119.914 0.288 0.000 2.356 162 V HA 0.091 4.211 4.120 0.001 0.000 0.258 162 V C 0.338 176.514 176.094 0.135 0.000 1.065 162 V CA 0.184 62.535 62.300 0.085 0.000 0.935 162 V CB -0.547 31.287 31.823 0.019 0.000 1.061 162 V HN 0.650 nan 8.190 nan 0.000 0.484 163 Y N 2.774 123.065 120.300 -0.016 0.000 2.445 163 Y HA 0.526 5.077 4.550 0.001 0.000 0.247 163 Y C 0.491 176.405 175.900 0.024 0.000 1.129 163 Y CA -0.749 57.371 58.100 0.033 0.000 1.251 163 Y CB 0.215 38.736 38.460 0.103 0.000 1.176 163 Y HN 0.610 nan 8.280 nan 0.000 0.522 164 E N 0.294 120.140 120.200 -0.590 0.000 2.433 164 E HA 0.665 5.016 4.350 0.001 0.000 0.278 164 E C -1.256 175.164 176.600 -0.301 0.000 0.976 164 E CA -0.916 55.256 56.400 -0.379 0.000 0.793 164 E CB 2.286 31.676 29.700 -0.517 0.000 1.311 164 E HN 0.126 nan 8.360 nan 0.000 0.460 165 T N -1.552 112.912 114.554 -0.150 0.000 2.894 165 T HA 0.494 4.845 4.350 0.001 0.000 0.309 165 T C -1.080 173.468 174.700 -0.254 0.000 1.208 165 T CA -0.905 61.050 62.100 -0.243 0.000 1.016 165 T CB 1.843 70.602 68.868 -0.181 0.000 1.192 165 T HN 0.603 nan 8.240 nan 0.000 0.491 166 Q N 0.960 120.498 119.800 -0.435 0.000 2.285 166 Q HA 0.587 4.927 4.340 0.001 0.000 0.269 166 Q C -2.105 173.499 176.000 -0.660 0.000 1.030 166 Q CA -0.697 54.861 55.803 -0.409 0.000 0.788 166 Q CB 1.587 30.111 28.738 -0.357 0.000 1.266 166 Q HN 0.772 nan 8.270 nan 0.000 0.438 167 W N 3.137 124.213 121.300 -0.374 0.000 2.551 167 W HA 0.557 5.218 4.660 0.001 0.000 0.330 167 W C -1.116 175.162 176.519 -0.402 0.000 1.063 167 W CA -0.448 56.722 57.345 -0.291 0.000 1.222 167 W CB 1.023 30.389 29.460 -0.156 0.000 1.349 167 W HN 0.473 nan 8.180 nan 0.000 0.536 168 Y N 1.253 121.751 120.300 0.329 0.000 2.329 168 Y HA 0.487 5.037 4.550 0.001 0.000 0.328 168 Y C -0.387 175.634 175.900 0.202 0.000 0.992 168 Y CA -1.426 56.808 58.100 0.223 0.000 1.151 168 Y CB 1.196 39.706 38.460 0.082 0.000 1.150 168 Y HN 0.015 nan 8.280 nan 0.000 0.450 169 V N 4.464 124.508 119.914 0.217 0.000 2.348 169 V HA 0.438 4.559 4.120 0.001 0.000 0.270 169 V C -0.477 175.672 176.094 0.092 0.000 1.037 169 V CA -0.742 61.566 62.300 0.014 0.000 0.872 169 V CB 0.931 32.600 31.823 -0.257 0.000 1.002 169 V HN 0.568 nan 8.190 nan 0.000 0.464 170 K N 2.724 123.209 120.400 0.141 0.000 2.613 170 K HA 0.536 4.856 4.320 0.001 0.000 0.248 170 K C -0.127 176.550 176.600 0.130 0.000 0.959 170 K CA -0.657 55.659 56.287 0.049 0.000 0.855 170 K CB 0.745 33.207 32.500 -0.063 0.000 1.143 170 K HN 0.775 nan 8.250 nan 0.000 0.437 171 H N 1.828 120.962 119.070 0.106 0.000 2.748 171 H HA -0.261 4.295 4.556 0.001 0.000 0.322 171 H C 1.036 176.436 175.328 0.120 0.000 1.208 171 H CA 0.334 56.443 56.048 0.102 0.000 1.151 171 H CB -0.832 28.983 29.762 0.089 0.000 1.505 171 H HN 1.102 nan 8.280 nan 0.000 0.429 172 G N -0.161 108.797 108.800 0.264 0.000 2.458 172 G HA2 -0.381 3.580 3.960 0.001 0.000 0.237 172 G HA3 -0.381 3.580 3.960 0.001 0.000 0.237 172 G C 0.413 175.476 174.900 0.272 0.000 1.113 172 G CA 0.617 45.900 45.100 0.304 0.000 0.655 172 G HN 0.465 nan 8.290 nan 0.000 0.513 173 K N 0.572 121.064 120.400 0.152 0.000 2.368 173 K HA 0.503 4.824 4.320 0.001 0.000 0.282 173 K C -0.298 176.260 176.600 -0.069 0.000 1.035 173 K CA -0.484 55.816 56.287 0.022 0.000 0.973 173 K CB 1.583 34.054 32.500 -0.048 0.000 0.957 173 K HN 0.248 nan 8.250 nan 0.000 0.474 174 L N 4.704 125.865 121.223 -0.104 0.000 2.264 174 L HA 0.197 4.537 4.340 0.001 0.000 0.289 174 L C -0.672 176.191 176.870 -0.012 0.000 1.044 174 L CA -0.008 54.800 54.840 -0.053 0.000 0.807 174 L CB 0.406 42.463 42.059 -0.004 0.000 1.192 174 L HN 0.565 nan 8.230 nan 0.000 0.425 175 H N 5.169 124.368 119.070 0.215 0.000 2.499 175 H HA 0.527 5.083 4.556 0.001 0.000 0.340 175 H C -1.146 174.344 175.328 0.269 0.000 1.148 175 H CA -0.843 55.361 56.048 0.260 0.000 1.215 175 H CB 2.493 32.429 29.762 0.290 0.000 1.529 175 H HN 0.484 nan 8.280 nan 0.000 0.510 176 L N 1.844 123.241 121.223 0.290 0.000 2.385 176 L HA 0.323 4.664 4.340 0.001 0.000 0.273 176 L C -0.621 176.271 176.870 0.036 0.000 0.990 176 L CA -0.409 54.417 54.840 -0.024 0.000 0.821 176 L CB 2.038 43.995 42.059 -0.171 0.000 1.279 176 L HN 0.738 nan 8.230 nan 0.000 0.412 177 E N 4.337 124.450 120.200 -0.145 0.000 2.244 177 E HA 0.604 4.954 4.350 0.001 0.000 0.260 177 E C -1.627 174.800 176.600 -0.289 0.000 0.884 177 E CA -0.747 55.576 56.400 -0.129 0.000 0.777 177 E CB 1.773 31.503 29.700 0.050 0.000 1.197 177 E HN 0.607 nan 8.360 nan 0.000 0.416 178 V N 1.721 121.421 119.914 -0.357 0.000 3.019 178 V HA 0.751 4.872 4.120 0.001 0.000 0.317 178 V C -0.726 174.984 176.094 -0.640 0.000 1.094 178 V CA -0.931 61.072 62.300 -0.496 0.000 1.000 178 V CB 1.886 33.380 31.823 -0.549 0.000 1.060 178 V HN 0.745 nan 8.190 nan 0.000 0.443 179 R N 1.902 122.000 120.500 -0.670 0.000 2.575 179 R HA 0.802 5.143 4.340 0.001 0.000 0.293 179 R C -0.911 175.050 176.300 -0.564 0.000 0.983 179 R CA -0.213 55.515 56.100 -0.621 0.000 0.887 179 R CB 2.015 32.027 30.300 -0.480 0.000 1.184 179 R HN 1.238 nan 8.270 nan 0.000 0.445 180 A N 4.008 126.595 122.820 -0.387 0.000 2.303 180 A HA 0.294 4.615 4.320 0.001 0.000 0.320 180 A C 0.866 178.497 177.584 0.078 0.000 1.192 180 A CA -0.854 51.141 52.037 -0.071 0.000 0.821 180 A CB 0.944 19.968 19.000 0.040 0.000 1.188 180 A HN 1.052 nan 8.150 nan 0.000 0.492 181 R N 1.514 122.135 120.500 0.201 0.000 2.096 181 R HA -0.016 4.325 4.340 0.001 0.000 0.235 181 R C 0.357 176.685 176.300 0.047 0.000 1.127 181 R CA 1.622 57.757 56.100 0.057 0.000 0.968 181 R CB -0.336 29.858 30.300 -0.177 0.000 0.861 181 R HN 0.734 nan 8.270 nan 0.000 0.440 182 S N -0.866 114.900 115.700 0.110 0.000 2.537 182 S HA 0.399 4.870 4.470 0.001 0.000 0.270 182 S C -1.366 173.345 174.600 0.185 0.000 1.142 182 S CA -1.064 57.236 58.200 0.166 0.000 0.870 182 S CB 1.997 65.318 63.200 0.201 0.000 1.112 182 S HN 0.340 nan 8.310 nan 0.000 0.466 183 N N 1.004 119.771 118.700 0.112 0.000 2.478 183 N HA 0.160 4.901 4.740 0.001 0.000 0.291 183 N C -2.185 173.173 175.510 -0.253 0.000 1.090 183 N CA -0.285 52.800 53.050 0.059 0.000 0.911 183 N CB 1.790 40.395 38.487 0.198 0.000 1.546 183 N HN 0.821 nan 8.380 nan 0.000 0.500 184 D N 4.420 124.713 120.400 -0.179 0.000 2.346 184 D HA 0.046 4.687 4.640 0.001 0.000 0.260 184 D C 1.501 177.783 176.300 -0.030 0.000 1.252 184 D CA -0.060 53.826 54.000 -0.190 0.000 0.895 184 D CB 0.822 41.730 40.800 0.179 0.000 1.097 184 D HN 0.454 nan 8.370 nan 0.000 0.489 185 M N 3.271 122.830 119.600 -0.069 0.000 2.279 185 M HA -0.105 4.375 4.480 0.001 0.000 0.264 185 M C 1.790 178.181 176.300 0.152 0.000 1.062 185 M CA 0.876 56.196 55.300 0.033 0.000 1.099 185 M CB -1.136 31.399 32.600 -0.108 0.000 1.394 185 M HN 0.542 nan 8.290 nan 0.000 0.426 186 A N -0.451 122.399 122.820 0.049 0.000 1.903 186 A HA 0.057 4.377 4.320 0.001 0.000 0.213 186 A C 2.209 179.632 177.584 -0.269 0.000 1.185 186 A CA 0.896 52.825 52.037 -0.180 0.000 0.628 186 A CB -0.233 18.454 19.000 -0.521 0.000 0.830 186 A HN 0.451 nan 8.150 nan 0.000 0.446 187 L N -2.266 118.883 121.223 -0.123 0.000 2.445 187 L HA 0.204 4.544 4.340 0.001 0.000 0.207 187 L C 2.570 179.451 176.870 0.018 0.000 1.053 187 L CA 0.764 55.554 54.840 -0.083 0.000 0.841 187 L CB -0.232 41.789 42.059 -0.063 0.000 1.074 187 L HN 0.435 nan 8.230 nan 0.000 0.479 188 G N -0.606 108.244 108.800 0.083 0.000 2.459 188 G HA2 -0.175 3.786 3.960 0.001 0.000 0.213 188 G HA3 -0.175 3.786 3.960 0.001 0.000 0.213 188 G C 1.232 176.281 174.900 0.249 0.000 1.155 188 G CA 0.150 45.338 45.100 0.146 0.000 0.811 188 G HN 0.204 nan 8.290 nan 0.000 0.534 189 N N 1.474 120.311 118.700 0.228 0.000 2.025 189 N HA -0.095 4.645 4.740 0.001 0.000 0.194 189 N C -0.339 175.336 175.510 0.274 0.000 1.044 189 N CA 1.548 54.749 53.050 0.251 0.000 0.851 189 N CB -0.569 38.090 38.487 0.286 0.000 1.036 189 N HN 0.098 nan 8.380 nan 0.000 0.422 190 P HA -0.122 nan 4.420 nan 0.000 0.216 190 P C 1.254 178.594 177.300 0.067 0.000 1.153 190 P CA 1.034 64.184 63.100 0.083 0.000 0.858 190 P CB -0.231 31.450 31.700 -0.033 0.000 0.789 191 F N 0.495 120.470 119.950 0.042 0.000 2.075 191 F HA -0.210 4.317 4.527 0.001 0.000 0.297 191 F C 1.898 177.820 175.800 0.203 0.000 1.113 191 F CA 1.835 59.904 58.000 0.116 0.000 1.218 191 F CB -0.932 38.149 39.000 0.135 0.000 0.984 191 F HN -0.133 nan 8.300 nan 0.000 0.472 192 N N -0.461 118.516 118.700 0.462 0.000 2.084 192 N HA -0.184 4.557 4.740 0.001 0.000 0.190 192 N C 1.819 177.517 175.510 0.313 0.000 1.030 192 N CA 1.513 54.834 53.050 0.450 0.000 0.849 192 N CB -0.253 38.553 38.487 0.533 0.000 1.012 192 N HN 0.114 nan 8.380 nan 0.000 0.423 193 V N 1.089 120.995 119.914 -0.013 0.000 2.233 193 V HA -0.260 3.861 4.120 0.001 0.000 0.247 193 V C 1.880 178.076 176.094 0.172 0.000 1.050 193 V CA 1.732 64.003 62.300 -0.048 0.000 1.010 193 V CB -0.765 31.080 31.823 0.037 0.000 0.637 193 V HN 0.295 nan 8.190 nan 0.000 0.444 194 F N 0.771 120.629 119.950 -0.154 0.000 2.095 194 F HA -0.284 4.244 4.527 0.001 0.000 0.298 194 F C 2.635 178.301 175.800 -0.224 0.000 1.104 194 F CA 2.461 60.300 58.000 -0.270 0.000 1.232 194 F CB -0.589 38.191 39.000 -0.368 0.000 0.987 194 F HN 0.154 nan 8.300 nan 0.000 0.475 195 Q N -0.888 118.774 119.800 -0.230 0.000 2.096 195 Q HA -0.303 4.038 4.340 0.001 0.000 0.208 195 Q C 2.198 177.948 176.000 -0.417 0.000 0.993 195 Q CA 2.478 58.064 55.803 -0.361 0.000 0.862 195 Q CB -0.605 28.066 28.738 -0.112 0.000 0.915 195 Q HN 0.614 nan 8.270 nan 0.000 0.416 196 Y N 0.461 120.694 120.300 -0.112 0.000 2.373 196 Y HA -0.100 4.451 4.550 0.001 0.000 0.293 196 Y C 2.160 177.813 175.900 -0.412 0.000 1.129 196 Y CA 1.230 59.276 58.100 -0.089 0.000 1.226 196 Y CB -0.255 38.369 38.460 0.273 0.000 1.000 196 Y HN 0.335 nan 8.280 nan 0.000 0.549 197 N N 0.088 118.397 118.700 -0.652 0.000 2.120 197 N HA -0.162 4.578 4.740 0.001 0.000 0.188 197 N C 1.787 176.898 175.510 -0.665 0.000 1.024 197 N CA 1.447 53.886 53.050 -1.018 0.000 0.852 197 N CB -0.126 37.802 38.487 -0.933 0.000 1.003 197 N HN 0.173 nan 8.380 nan 0.000 0.424 198 V N 1.688 121.158 119.914 -0.740 0.000 2.392 198 V HA -0.211 3.910 4.120 0.001 0.000 0.249 198 V C 2.480 178.266 176.094 -0.512 0.000 1.059 198 V CA 1.186 63.085 62.300 -0.668 0.000 1.051 198 V CB -0.535 30.745 31.823 -0.904 0.000 0.658 198 V HN 0.339 nan 8.190 nan 0.000 0.455 199 L N -0.238 120.664 121.223 -0.536 0.000 2.141 199 L HA -0.171 4.170 4.340 0.001 0.000 0.209 199 L C 2.412 179.185 176.870 -0.162 0.000 1.094 199 L CA 1.995 56.569 54.840 -0.443 0.000 0.763 199 L CB -0.670 40.962 42.059 -0.713 0.000 0.908 199 L HN 0.361 nan 8.230 nan 0.000 0.437 200 Q N -0.531 119.190 119.800 -0.131 0.000 2.050 200 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 200 Q C 2.335 178.342 176.000 0.012 0.000 0.980 200 Q CA 1.787 57.641 55.803 0.086 0.000 0.840 200 Q CB -0.022 28.681 28.738 -0.059 0.000 0.898 200 Q HN 0.524 nan 8.270 nan 0.000 0.424 201 R N -0.373 120.055 120.500 -0.120 0.000 2.075 201 R HA -0.088 4.252 4.340 0.001 0.000 0.232 201 R C 2.434 178.688 176.300 -0.077 0.000 1.126 201 R CA 1.692 57.731 56.100 -0.101 0.000 0.963 201 R CB -0.243 29.965 30.300 -0.153 0.000 0.858 201 R HN 0.338 nan 8.270 nan 0.000 0.435 202 M N 0.250 119.760 119.600 -0.150 0.000 2.080 202 M HA -0.186 4.295 4.480 0.001 0.000 0.260 202 M C 2.288 178.631 176.300 0.072 0.000 1.068 202 M CA 1.781 56.972 55.300 -0.181 0.000 1.109 202 M CB -0.304 32.040 32.600 -0.427 0.000 1.342 202 M HN 0.130 nan 8.290 nan 0.000 0.405 203 I N -0.106 120.480 120.570 0.027 0.000 2.315 203 I HA -0.196 3.975 4.170 0.001 0.000 0.248 203 I C 2.624 178.733 176.117 -0.013 0.000 1.117 203 I CA 1.003 62.277 61.300 -0.043 0.000 1.404 203 I CB -0.527 37.270 38.000 -0.339 0.000 1.071 203 I HN 0.251 nan 8.210 nan 0.000 0.419 204 A N 0.070 122.907 122.820 0.029 0.000 2.015 204 A HA -0.249 4.072 4.320 0.001 0.000 0.219 204 A C 2.285 179.900 177.584 0.053 0.000 1.163 204 A CA 1.575 53.661 52.037 0.083 0.000 0.646 204 A CB -0.511 18.539 19.000 0.083 0.000 0.806 204 A HN 0.537 nan 8.150 nan 0.000 0.448 205 Q N 0.090 119.917 119.800 0.046 0.000 2.096 205 Q HA -0.070 4.270 4.340 0.001 0.000 0.197 205 Q C 1.751 177.764 176.000 0.021 0.000 0.964 205 Q CA 1.779 57.603 55.803 0.035 0.000 0.838 205 Q CB -0.182 28.601 28.738 0.076 0.000 0.906 205 Q HN 0.636 nan 8.270 nan 0.000 0.444 206 V N -1.277 118.679 119.914 0.070 0.000 3.461 206 V HA 0.049 4.170 4.120 0.001 0.000 0.267 206 V C 1.481 177.556 176.094 -0.033 0.000 1.186 206 V CA 1.326 63.646 62.300 0.035 0.000 1.154 206 V CB -0.368 31.532 31.823 0.128 0.000 0.802 206 V HN 0.494 nan 8.190 nan 0.000 0.474 207 T N -3.880 110.639 114.554 -0.058 0.000 3.044 207 T HA 0.429 4.780 4.350 0.001 0.000 0.260 207 T C 1.467 175.936 174.700 -0.384 0.000 1.019 207 T CA 0.543 62.558 62.100 -0.142 0.000 0.921 207 T CB 0.242 69.126 68.868 0.025 0.000 1.053 207 T HN 1.606 nan 8.240 nan 0.000 0.533 208 G N 1.269 109.916 108.800 -0.255 0.000 2.298 208 G HA2 -0.208 3.753 3.960 0.001 0.000 0.287 208 G HA3 -0.208 3.753 3.960 0.001 0.000 0.287 208 G C -0.479 174.175 174.900 -0.411 0.000 1.075 208 G CA -0.069 44.855 45.100 -0.293 0.000 0.960 208 G HN 0.592 nan 8.290 nan 0.000 0.502 209 Y N -0.707 119.577 120.300 -0.027 0.000 2.524 209 Y HA 0.628 5.178 4.550 0.001 0.000 0.344 209 Y C 0.578 176.470 175.900 -0.013 0.000 1.012 209 Y CA -1.408 56.683 58.100 -0.014 0.000 1.068 209 Y CB 1.220 39.672 38.460 -0.013 0.000 1.249 209 Y HN 0.143 nan 8.280 nan 0.000 0.468 210 E N 1.345 121.654 120.200 0.182 0.000 2.349 210 E HA 0.260 4.610 4.350 0.001 0.000 0.262 210 E C -0.726 175.906 176.600 0.054 0.000 1.088 210 E CA -0.462 55.989 56.400 0.085 0.000 0.899 210 E CB 0.928 30.669 29.700 0.068 0.000 1.044 210 E HN 0.545 nan 8.360 nan 0.000 0.420 211 L N 1.770 123.004 121.223 0.018 0.000 2.360 211 L HA 0.219 4.560 4.340 0.001 0.000 0.276 211 L C 1.061 177.884 176.870 -0.079 0.000 1.121 211 L CA -0.089 54.744 54.840 -0.011 0.000 0.845 211 L CB 0.559 42.617 42.059 -0.002 0.000 1.143 211 L HN 0.487 nan 8.230 nan 0.000 0.452 212 G N 2.779 111.458 108.800 -0.201 0.000 2.606 212 G HA2 0.244 4.204 3.960 0.001 0.000 0.262 212 G HA3 0.244 4.204 3.960 0.001 0.000 0.262 212 G C -0.530 174.297 174.900 -0.121 0.000 1.394 212 G CA -0.515 44.280 45.100 -0.510 0.000 1.044 212 G HN 0.580 nan 8.290 nan 0.000 0.553 213 E N -1.317 118.934 120.200 0.085 0.000 2.404 213 E HA 0.228 4.579 4.350 0.001 0.000 0.261 213 E C -1.423 175.381 176.600 0.340 0.000 1.074 213 E CA -0.138 56.435 56.400 0.287 0.000 0.917 213 E CB 0.641 30.544 29.700 0.338 0.000 0.965 213 E HN 0.318 nan 8.360 nan 0.000 0.433 214 Y N 3.596 124.017 120.300 0.202 0.000 2.326 214 Y HA 0.428 4.978 4.550 0.001 0.000 0.331 214 Y C -1.311 174.730 175.900 0.235 0.000 0.962 214 Y CA -0.924 57.310 58.100 0.223 0.000 1.167 214 Y CB 0.540 39.173 38.460 0.288 0.000 1.148 214 Y HN 0.334 nan 8.280 nan 0.000 0.463 215 I N 7.296 127.755 120.570 -0.185 0.000 2.436 215 I HA 0.314 4.485 4.170 0.001 0.000 0.289 215 I C -1.393 174.516 176.117 -0.346 0.000 1.010 215 I CA -0.697 60.459 61.300 -0.241 0.000 1.098 215 I CB 1.673 39.607 38.000 -0.111 0.000 1.266 215 I HN 0.542 nan 8.210 nan 0.000 0.434 216 F N 6.615 126.321 119.950 -0.408 0.000 2.382 216 F HA 0.475 5.002 4.527 0.001 0.000 0.361 216 F C -0.233 175.468 175.800 -0.165 0.000 1.109 216 F CA -0.497 57.336 58.000 -0.279 0.000 1.031 216 F CB 0.661 39.573 39.000 -0.146 0.000 1.234 216 F HN 0.409 nan 8.300 nan 0.000 0.445 217 N N 6.895 125.393 118.700 -0.337 0.000 2.487 217 N HA 0.543 5.284 4.740 0.001 0.000 0.292 217 N C -0.978 174.416 175.510 -0.193 0.000 1.108 217 N CA -0.305 52.628 53.050 -0.194 0.000 0.956 217 N CB 2.388 40.754 38.487 -0.203 0.000 1.176 217 N HN 0.498 nan 8.380 nan 0.000 0.484 218 I N 0.221 120.770 120.570 -0.035 0.000 2.499 218 I HA 0.285 4.456 4.170 0.001 0.000 0.288 218 I C 1.336 177.456 176.117 0.006 0.000 1.048 218 I CA -0.732 60.582 61.300 0.024 0.000 1.062 218 I CB 2.111 40.187 38.000 0.126 0.000 1.238 218 I HN 0.549 nan 8.210 nan 0.000 0.426 219 G N 3.626 112.431 108.800 0.008 0.000 2.662 219 G HA2 -0.122 3.839 3.960 0.001 0.000 0.215 219 G HA3 -0.122 3.839 3.960 0.001 0.000 0.215 219 G C 0.353 175.264 174.900 0.019 0.000 1.310 219 G CA 0.435 45.534 45.100 -0.003 0.000 0.849 219 G HN 0.608 nan 8.290 nan 0.000 0.568 220 D N 0.245 120.674 120.400 0.048 0.000 2.468 220 D HA 0.184 4.824 4.640 0.001 0.000 0.218 220 D C -0.588 175.821 176.300 0.182 0.000 1.155 220 D CA -0.523 53.532 54.000 0.092 0.000 0.924 220 D CB 0.232 41.079 40.800 0.078 0.000 1.029 220 D HN 0.075 nan 8.370 nan 0.000 0.515 221 C N 7.717 127.082 119.300 0.108 0.000 2.349 221 C HA 0.438 4.898 4.460 0.001 0.000 0.348 221 C C -0.194 174.846 174.990 0.084 0.000 1.223 221 C CA -0.320 58.732 59.018 0.056 0.000 1.746 221 C CB -1.218 26.534 27.740 0.021 0.000 2.360 221 C HN 0.724 nan 8.230 nan 0.000 0.533 222 H N 3.100 122.162 119.070 -0.013 0.000 2.966 222 H HA 0.753 5.310 4.556 0.001 0.000 0.330 222 H C -1.460 173.850 175.328 -0.029 0.000 1.292 222 H CA -0.609 55.409 56.048 -0.051 0.000 1.127 222 H CB 1.302 30.991 29.762 -0.122 0.000 1.863 222 H HN 0.606 nan 8.280 nan 0.000 0.543 223 V N -1.255 118.726 119.914 0.113 0.000 2.841 223 V HA 0.454 4.575 4.120 0.001 0.000 0.310 223 V C -1.348 174.824 176.094 0.130 0.000 1.090 223 V CA -1.055 61.338 62.300 0.155 0.000 0.930 223 V CB 1.368 33.283 31.823 0.155 0.000 1.014 223 V HN 0.680 nan 8.190 nan 0.000 0.425 224 Y N 2.491 122.904 120.300 0.187 0.000 2.346 224 Y HA 0.357 4.908 4.550 0.001 0.000 0.330 224 Y C 2.320 178.310 175.900 0.149 0.000 1.178 224 Y CA 0.829 58.978 58.100 0.081 0.000 1.331 224 Y CB 1.696 40.066 38.460 -0.150 0.000 1.253 224 Y HN 1.000 nan 8.280 nan 0.000 0.529 225 T N -0.690 114.062 114.554 0.330 0.000 2.685 225 T HA -0.280 4.070 4.350 0.001 0.000 0.268 225 T C 1.661 176.517 174.700 0.261 0.000 1.034 225 T CA 1.748 64.013 62.100 0.275 0.000 1.149 225 T CB -0.175 68.853 68.868 0.266 0.000 0.860 225 T HN 0.682 nan 8.240 nan 0.000 0.449 226 R N 0.220 120.897 120.500 0.295 0.000 2.285 226 R HA 0.044 4.385 4.340 0.001 0.000 0.213 226 R C 1.993 178.456 176.300 0.272 0.000 1.068 226 R CA 1.057 57.212 56.100 0.093 0.000 1.004 226 R CB -0.313 29.753 30.300 -0.390 0.000 0.873 226 R HN 0.733 nan 8.270 nan 0.000 0.467 227 H N -0.628 118.662 119.070 0.368 0.000 2.553 227 H HA 0.133 4.689 4.556 0.001 0.000 0.265 227 H C 1.800 177.338 175.328 0.350 0.000 0.964 227 H CA -0.159 56.154 56.048 0.441 0.000 1.156 227 H CB 0.337 30.421 29.762 0.538 0.000 1.411 227 H HN 0.099 nan 8.280 nan 0.000 0.558 228 I N 0.982 121.761 120.570 0.348 0.000 2.208 228 I HA -0.269 3.902 4.170 0.001 0.000 0.245 228 I C 1.728 177.956 176.117 0.186 0.000 1.097 228 I CA 1.158 62.600 61.300 0.237 0.000 1.363 228 I CB -0.098 38.003 38.000 0.168 0.000 1.051 228 I HN 0.284 nan 8.210 nan 0.000 0.413 229 D N 0.827 121.317 120.400 0.150 0.000 2.144 229 D HA -0.143 4.497 4.640 0.001 0.000 0.199 229 D C 1.894 178.248 176.300 0.090 0.000 0.984 229 D CA 1.166 55.222 54.000 0.094 0.000 0.834 229 D CB -0.339 40.492 40.800 0.053 0.000 0.955 229 D HN 0.297 nan 8.370 nan 0.000 0.465 230 N N 0.274 119.033 118.700 0.099 0.000 2.216 230 N HA -0.070 4.671 4.740 0.001 0.000 0.183 230 N C 1.763 177.397 175.510 0.207 0.000 1.017 230 N CA 0.159 53.237 53.050 0.047 0.000 0.861 230 N CB -0.291 38.045 38.487 -0.251 0.000 0.986 230 N HN 0.079 nan 8.380 nan 0.000 0.428 231 L N 1.563 122.983 121.223 0.329 0.000 2.083 231 L HA -0.079 4.261 4.340 0.001 0.000 0.209 231 L C 2.091 179.080 176.870 0.199 0.000 1.083 231 L CA 1.470 56.499 54.840 0.315 0.000 0.752 231 L CB -0.479 41.747 42.059 0.279 0.000 0.899 231 L HN 0.019 nan 8.230 nan 0.000 0.433 232 K N -0.425 120.066 120.400 0.152 0.000 2.026 232 K HA -0.088 4.232 4.320 0.001 0.000 0.208 232 K C 2.135 178.791 176.600 0.093 0.000 1.048 232 K CA 1.390 57.739 56.287 0.104 0.000 0.929 232 K CB -0.404 32.146 32.500 0.082 0.000 0.713 232 K HN 0.309 nan 8.250 nan 0.000 0.439 233 I N 0.997 121.621 120.570 0.090 0.000 2.113 233 I HA -0.338 3.833 4.170 0.001 0.000 0.238 233 I C 2.854 179.025 176.117 0.089 0.000 1.070 233 I CA 1.358 62.700 61.300 0.070 0.000 1.332 233 I CB -0.382 37.645 38.000 0.046 0.000 1.044 233 I HN 0.295 nan 8.210 nan 0.000 0.402 234 Q N 0.770 120.649 119.800 0.132 0.000 2.152 234 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 234 Q C 2.320 178.406 176.000 0.144 0.000 0.985 234 Q CA 1.896 57.794 55.803 0.159 0.000 0.863 234 Q CB -0.066 28.824 28.738 0.253 0.000 0.904 234 Q HN 0.485 nan 8.270 nan 0.000 0.422 235 M N -0.108 119.577 119.600 0.141 0.000 2.159 235 M HA -0.136 4.345 4.480 0.001 0.000 0.263 235 M C 1.672 178.017 176.300 0.075 0.000 1.063 235 M CA 1.191 56.561 55.300 0.116 0.000 1.110 235 M CB -0.039 32.620 32.600 0.099 0.000 1.374 235 M HN 0.164 nan 8.290 nan 0.000 0.411 236 E N 0.174 120.411 120.200 0.061 0.000 2.511 236 E HA 0.016 4.367 4.350 0.001 0.000 0.196 236 E C 0.346 176.960 176.600 0.022 0.000 1.066 236 E CA 0.115 56.538 56.400 0.037 0.000 0.871 236 E CB 0.202 29.922 29.700 0.034 0.000 0.863 236 E HN 0.458 nan 8.360 nan 0.000 0.520 237 R N 1.067 121.583 120.500 0.027 0.000 2.707 237 R HA 0.103 4.443 4.340 0.001 0.000 0.270 237 R C 0.557 176.820 176.300 -0.061 0.000 1.083 237 R CA -0.088 56.011 56.100 -0.003 0.000 1.182 237 R CB 0.527 30.840 30.300 0.021 0.000 1.084 237 R HN 0.043 nan 8.270 nan 0.000 0.528 238 E N 1.839 121.956 120.200 -0.138 0.000 2.259 238 E HA -0.007 4.344 4.350 0.001 0.000 0.281 238 E C -0.794 175.517 176.600 -0.482 0.000 1.037 238 E CA -0.131 56.104 56.400 -0.274 0.000 0.854 238 E CB 0.802 30.314 29.700 -0.314 0.000 1.051 238 E HN 0.317 nan 8.360 nan 0.000 0.409 239 Q N 2.588 122.166 119.800 -0.370 0.000 2.227 239 Q HA 0.374 4.714 4.340 0.001 0.000 0.245 239 Q C -0.982 174.739 176.000 -0.464 0.000 0.926 239 Q CA -0.470 55.148 55.803 -0.309 0.000 0.895 239 Q CB 1.112 29.808 28.738 -0.070 0.000 1.230 239 Q HN 0.409 nan 8.270 nan 0.000 0.450 240 F N 0.137 120.131 119.950 0.074 0.000 2.556 240 F HA 0.266 4.794 4.527 0.001 0.000 0.327 240 F C 0.461 176.301 175.800 0.067 0.000 1.059 240 F CA -1.127 56.909 58.000 0.060 0.000 0.953 240 F CB 1.105 40.136 39.000 0.051 0.000 1.227 240 F HN 0.304 nan 8.300 nan 0.000 0.478 241 E N 0.926 121.292 120.200 0.277 0.000 2.437 241 E HA 0.240 4.591 4.350 0.001 0.000 0.263 241 E C -0.172 176.518 176.600 0.151 0.000 1.030 241 E CA -0.113 56.385 56.400 0.164 0.000 0.934 241 E CB 0.547 30.320 29.700 0.122 0.000 0.943 241 E HN 0.630 nan 8.360 nan 0.000 0.444 242 A N 5.069 127.953 122.820 0.106 0.000 2.477 242 A HA 0.254 4.575 4.320 0.001 0.000 0.246 242 A C -1.601 176.004 177.584 0.035 0.000 1.078 242 A CA -0.914 51.163 52.037 0.067 0.000 0.770 242 A CB -0.409 18.618 19.000 0.045 0.000 1.011 242 A HN 0.376 nan 8.150 nan 0.000 0.494 243 P HA 0.223 nan 4.420 nan 0.000 0.286 243 P C -0.543 176.723 177.300 -0.056 0.000 1.293 243 P CA -0.353 62.728 63.100 -0.032 0.000 0.770 243 P CB 0.704 32.350 31.700 -0.089 0.000 1.206 244 E N -0.407 119.760 120.200 -0.054 0.000 2.183 244 E HA 0.427 4.777 4.350 0.001 0.000 0.271 244 E C -1.294 175.278 176.600 -0.046 0.000 0.919 244 E CA -0.959 55.422 56.400 -0.031 0.000 0.781 244 E CB 1.009 30.713 29.700 0.007 0.000 1.140 244 E HN 0.210 nan 8.360 nan 0.000 0.402 245 L N 5.889 127.094 121.223 -0.030 0.000 2.282 245 L HA 0.473 4.814 4.340 0.001 0.000 0.288 245 L C -1.617 175.306 176.870 0.087 0.000 1.033 245 L CA -0.382 54.449 54.840 -0.015 0.000 0.807 245 L CB 0.756 42.787 42.059 -0.047 0.000 1.209 245 L HN 0.623 nan 8.230 nan 0.000 0.423 246 W N 7.383 128.654 121.300 -0.048 0.000 2.429 246 W HA 0.717 5.378 4.660 0.001 0.000 0.314 246 W C -1.522 174.987 176.519 -0.016 0.000 1.062 246 W CA -0.679 56.649 57.345 -0.028 0.000 1.211 246 W CB 1.019 30.463 29.460 -0.027 0.000 1.305 246 W HN 0.405 nan 8.180 nan 0.000 0.476 247 I N 5.988 126.057 120.570 -0.835 0.000 2.465 247 I HA 0.153 4.324 4.170 0.001 0.000 0.291 247 I C 0.180 175.439 176.117 -1.429 0.000 1.014 247 I CA -0.935 59.792 61.300 -0.956 0.000 1.093 247 I CB 1.472 39.210 38.000 -0.436 0.000 1.267 247 I HN 0.429 nan 8.210 nan 0.000 0.431 248 N N 7.742 125.563 118.700 -1.466 0.000 2.332 248 N HA -0.020 4.720 4.740 0.001 0.000 0.274 248 N C -1.864 173.345 175.510 -0.503 0.000 1.351 248 N CA -0.865 51.626 53.050 -0.932 0.000 0.875 248 N CB 0.671 38.873 38.487 -0.474 0.000 1.140 248 N HN 0.295 nan 8.380 nan 0.000 0.489 249 P HA -0.027 nan 4.420 nan 0.000 0.234 249 P C 0.121 177.332 177.300 -0.149 0.000 1.167 249 P CA 0.991 63.974 63.100 -0.195 0.000 0.763 249 P CB 0.294 31.938 31.700 -0.093 0.000 0.835 250 E N -1.157 118.949 120.200 -0.157 0.000 2.447 250 E HA 0.047 4.397 4.350 0.001 0.000 0.195 250 E C 0.069 176.547 176.600 -0.205 0.000 1.028 250 E CA -0.024 56.293 56.400 -0.138 0.000 0.876 250 E CB 0.199 29.845 29.700 -0.089 0.000 0.885 250 E HN 0.019 nan 8.360 nan 0.000 0.500 251 V N 2.358 122.081 119.914 -0.318 0.000 2.470 251 V HA 0.005 4.126 4.120 0.001 0.000 0.276 251 V C 0.872 176.739 176.094 -0.378 0.000 1.040 251 V CA 0.610 62.619 62.300 -0.485 0.000 1.008 251 V CB 1.012 32.225 31.823 -1.016 0.000 0.990 251 V HN 0.140 nan 8.190 nan 0.000 0.477 252 K N 2.023 122.257 120.400 -0.277 0.000 2.355 252 K HA 0.198 4.519 4.320 0.001 0.000 0.198 252 K C -0.095 176.428 176.600 -0.127 0.000 1.039 252 K CA -0.074 56.112 56.287 -0.168 0.000 1.075 252 K CB 0.560 32.990 32.500 -0.116 0.000 0.870 252 K HN 0.684 nan 8.250 nan 0.000 0.540 253 D N -0.466 119.827 120.400 -0.178 0.000 2.505 253 D HA 0.084 4.725 4.640 0.001 0.000 0.249 253 D C 0.306 176.584 176.300 -0.037 0.000 1.082 253 D CA -0.758 53.219 54.000 -0.038 0.000 0.839 253 D CB 0.962 41.775 40.800 0.021 0.000 1.317 253 D HN -0.146 nan 8.370 nan 0.000 0.497 254 F N 3.301 123.242 119.950 -0.015 0.000 2.087 254 F HA -0.254 4.273 4.527 0.001 0.000 0.299 254 F C 0.908 176.697 175.800 -0.019 0.000 1.100 254 F CA 1.750 59.760 58.000 0.017 0.000 1.226 254 F CB -0.230 38.619 39.000 -0.253 0.000 0.983 254 F HN 0.529 nan 8.300 nan 0.000 0.479 255 Y N -0.290 120.106 120.300 0.159 0.000 2.578 255 Y HA -0.032 4.519 4.550 0.001 0.000 0.297 255 Y C 1.735 177.626 175.900 -0.016 0.000 1.176 255 Y CA 0.504 58.639 58.100 0.059 0.000 1.315 255 Y CB -0.604 37.932 38.460 0.126 0.000 1.031 255 Y HN 0.073 nan 8.280 nan 0.000 0.524 256 D N -0.804 119.586 120.400 -0.017 0.000 2.354 256 D HA 0.009 4.650 4.640 0.001 0.000 0.209 256 D C 0.024 176.228 176.300 -0.159 0.000 1.015 256 D CA 0.237 54.170 54.000 -0.112 0.000 0.867 256 D CB -0.031 40.642 40.800 -0.212 0.000 0.933 256 D HN 0.075 nan 8.370 nan 0.000 0.520 257 F N 1.477 121.347 119.950 -0.135 0.000 2.553 257 F HA 0.149 4.676 4.527 0.001 0.000 0.356 257 F C 1.551 177.325 175.800 -0.044 0.000 1.142 257 F CA 0.088 58.002 58.000 -0.143 0.000 1.322 257 F CB 0.605 39.505 39.000 -0.166 0.000 1.126 257 F HN -0.264 nan 8.300 nan 0.000 0.599 258 T N 0.260 114.946 114.554 0.220 0.000 2.883 258 T HA 0.357 4.707 4.350 0.001 0.000 0.296 258 T C 0.497 175.370 174.700 0.287 0.000 1.117 258 T CA -0.781 61.432 62.100 0.187 0.000 1.006 258 T CB 1.270 70.204 68.868 0.110 0.000 1.191 258 T HN 0.454 nan 8.240 nan 0.000 0.508 259 I N 0.930 121.666 120.570 0.276 0.000 2.335 259 I HA -0.120 4.050 4.170 0.001 0.000 0.251 259 I C 1.668 178.017 176.117 0.388 0.000 1.129 259 I CA 1.677 63.200 61.300 0.372 0.000 1.402 259 I CB -0.507 37.606 38.000 0.187 0.000 1.069 259 I HN 0.715 nan 8.210 nan 0.000 0.424 260 D N 0.479 121.024 120.400 0.241 0.000 2.309 260 D HA -0.162 4.478 4.640 0.001 0.000 0.212 260 D C 1.106 177.558 176.300 0.253 0.000 0.968 260 D CA 1.046 55.180 54.000 0.223 0.000 0.882 260 D CB -0.217 40.673 40.800 0.150 0.000 0.918 260 D HN 0.504 nan 8.370 nan 0.000 0.503 261 D N -0.247 120.205 120.400 0.087 0.000 2.363 261 D HA -0.011 4.629 4.640 0.001 0.000 0.226 261 D C 0.019 176.074 176.300 -0.408 0.000 1.020 261 D CA 0.347 54.233 54.000 -0.189 0.000 0.892 261 D CB 0.109 40.664 40.800 -0.409 0.000 0.900 261 D HN 0.172 nan 8.370 nan 0.000 0.531 262 F N 0.660 120.780 119.950 0.283 0.000 2.482 262 F HA 0.408 4.935 4.527 0.001 0.000 0.331 262 F C 0.459 176.543 175.800 0.475 0.000 1.115 262 F CA -0.903 57.273 58.000 0.292 0.000 0.955 262 F CB 1.951 41.095 39.000 0.241 0.000 1.136 262 F HN -0.467 nan 8.300 nan 0.000 0.452 263 K N 4.234 124.975 120.400 0.568 0.000 2.589 263 K HA 0.445 4.765 4.320 0.001 0.000 0.253 263 K C -1.903 174.710 176.600 0.023 0.000 0.974 263 K CA -0.464 56.045 56.287 0.369 0.000 0.835 263 K CB 1.459 34.167 32.500 0.347 0.000 1.272 263 K HN 0.680 nan 8.250 nan 0.000 0.444 264 L N 5.241 126.210 121.223 -0.423 0.000 2.305 264 L HA 0.407 4.747 4.340 0.001 0.000 0.281 264 L C -0.411 176.354 176.870 -0.173 0.000 1.085 264 L CA -0.837 53.704 54.840 -0.498 0.000 0.813 264 L CB 0.820 42.209 42.059 -1.115 0.000 1.157 264 L HN 0.541 nan 8.230 nan 0.000 0.436 265 I N 4.086 124.596 120.570 -0.100 0.000 2.404 265 I HA 0.286 4.457 4.170 0.001 0.000 0.293 265 I C 0.410 176.510 176.117 -0.028 0.000 0.992 265 I CA -0.140 61.136 61.300 -0.041 0.000 1.149 265 I CB 1.226 39.209 38.000 -0.028 0.000 1.315 265 I HN 0.575 nan 8.210 nan 0.000 0.446 266 N N 4.386 123.078 118.700 -0.014 0.000 2.756 266 N HA -0.292 4.448 4.740 0.001 0.000 0.248 266 N C -1.020 174.503 175.510 0.022 0.000 1.062 266 N CA 0.369 53.407 53.050 -0.020 0.000 0.696 266 N CB -0.973 37.499 38.487 -0.025 0.000 0.946 266 N HN 0.470 nan 8.380 nan 0.000 0.548 267 Y N 1.550 121.770 120.300 -0.134 0.000 2.600 267 Y HA 0.376 4.926 4.550 0.001 0.000 0.351 267 Y C 0.179 175.959 175.900 -0.200 0.000 1.042 267 Y CA -0.700 57.321 58.100 -0.132 0.000 1.333 267 Y CB 0.028 38.417 38.460 -0.118 0.000 1.172 267 Y HN -0.006 nan 8.280 nan 0.000 0.517 268 K N 5.799 126.048 120.400 -0.252 0.000 2.185 268 K HA 0.382 4.702 4.320 0.001 0.000 0.269 268 K C -1.030 175.260 176.600 -0.516 0.000 0.987 268 K CA -0.602 55.286 56.287 -0.665 0.000 0.865 268 K CB 1.116 33.097 32.500 -0.865 0.000 1.090 268 K HN 0.761 nan 8.250 nan 0.000 0.450 269 H N -1.094 117.740 119.070 -0.393 0.000 2.990 269 H HA 0.480 5.037 4.556 0.001 0.000 0.336 269 H C -0.030 175.406 175.328 0.181 0.000 1.306 269 H CA -1.098 54.964 56.048 0.024 0.000 1.118 269 H CB 0.345 29.973 29.762 -0.223 0.000 1.856 269 H HN 0.608 nan 8.280 nan 0.000 0.538 270 G N -0.118 108.971 108.800 0.481 0.000 2.683 270 G HA2 0.184 4.145 3.960 0.001 0.000 0.260 270 G HA3 0.184 4.145 3.960 0.001 0.000 0.260 270 G C -0.432 174.619 174.900 0.252 0.000 1.238 270 G CA -0.443 44.851 45.100 0.323 0.000 0.934 270 G HN 0.714 nan 8.290 nan 0.000 0.534 271 D N -0.602 119.892 120.400 0.156 0.000 2.371 271 D HA 0.119 4.759 4.640 0.001 0.000 0.242 271 D C 0.519 176.858 176.300 0.065 0.000 1.218 271 D CA 0.076 54.138 54.000 0.103 0.000 0.945 271 D CB 0.752 41.593 40.800 0.067 0.000 1.137 271 D HN 0.250 nan 8.370 nan 0.000 0.464 272 K N 0.760 121.183 120.400 0.037 0.000 2.416 272 K HA 0.176 4.497 4.320 0.001 0.000 0.283 272 K C -0.692 175.900 176.600 -0.014 0.000 1.037 272 K CA 0.019 56.313 56.287 0.012 0.000 0.995 272 K CB 0.225 32.726 32.500 0.003 0.000 0.938 272 K HN 0.278 nan 8.250 nan 0.000 0.475 273 L N 6.395 127.606 121.223 -0.020 0.000 2.333 273 L HA 0.391 4.732 4.340 0.001 0.000 0.280 273 L C -0.526 176.187 176.870 -0.262 0.000 1.004 273 L CA -0.927 53.826 54.840 -0.145 0.000 0.820 273 L CB 1.405 43.415 42.059 -0.082 0.000 1.247 273 L HN 0.543 nan 8.230 nan 0.000 0.416 274 L N 3.252 124.247 121.223 -0.379 0.000 2.334 274 L HA 0.495 4.836 4.340 0.001 0.000 0.277 274 L C -1.108 175.394 176.870 -0.614 0.000 1.075 274 L CA -0.256 54.397 54.840 -0.311 0.000 0.804 274 L CB 0.985 42.943 42.059 -0.169 0.000 1.174 274 L HN 0.363 nan 8.230 nan 0.000 0.438 275 F N 0.379 120.292 119.950 -0.062 0.000 2.579 275 F HA 0.290 4.817 4.527 0.001 0.000 0.325 275 F C 0.283 176.091 175.800 0.014 0.000 1.162 275 F CA -0.710 57.204 58.000 -0.142 0.000 0.946 275 F CB 1.527 40.285 39.000 -0.404 0.000 1.211 275 F HN 0.421 nan 8.300 nan 0.000 0.447 276 E N 1.955 122.355 120.200 0.332 0.000 2.452 276 E HA 0.186 4.536 4.350 0.001 0.000 0.261 276 E C -0.672 176.248 176.600 0.532 0.000 0.987 276 E CA -0.073 56.528 56.400 0.336 0.000 0.926 276 E CB 1.098 30.872 29.700 0.125 0.000 0.934 276 E HN 0.287 nan 8.360 nan 0.000 0.452 277 V N 2.943 123.052 119.914 0.325 0.000 2.498 277 V HA 0.289 4.410 4.120 0.001 0.000 0.279 277 V C 0.352 176.541 176.094 0.158 0.000 1.048 277 V CA -0.382 62.042 62.300 0.208 0.000 0.967 277 V CB 1.130 33.012 31.823 0.098 0.000 0.988 277 V HN 0.719 nan 8.190 nan 0.000 0.473 278 A N 4.846 127.595 122.820 -0.118 0.000 2.303 278 A HA 0.820 5.140 4.320 0.001 0.000 0.317 278 A C -0.236 177.231 177.584 -0.195 0.000 1.149 278 A CA -0.328 51.461 52.037 -0.414 0.000 0.822 278 A CB 1.553 19.931 19.000 -1.036 0.000 1.131 278 A HN 1.133 nan 8.150 nan 0.000 0.493 279 V N 0.000 119.817 119.914 -0.162 0.000 2.409 279 V HA 0.000 4.121 4.120 0.001 0.000 0.244 279 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 279 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556