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 2x5u_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEXXXXXX DATA SEQUENCE XXXXXXXXXE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.813 175.900 -0.145 0.000 1.272 2 Y CA 0.000 58.054 58.100 -0.076 0.000 1.940 2 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 3 H N 0.887 120.074 119.070 0.196 0.000 2.668 3 H HA 0.441 4.996 4.556 -0.002 0.000 0.303 3 H C 0.988 176.374 175.328 0.097 0.000 1.074 3 H CA 1.058 57.171 56.048 0.109 0.000 1.406 3 H CB 1.073 30.881 29.762 0.075 0.000 1.442 3 H HN 0.959 nan 8.280 nan 0.000 0.482 4 G N 2.386 111.288 108.800 0.171 0.000 2.213 4 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.226 4 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.226 4 G C 0.516 175.474 174.900 0.097 0.000 0.992 4 G CA -0.102 45.070 45.100 0.120 0.000 0.632 4 G HN 0.882 nan 8.290 nan 0.000 0.511 5 A N 0.346 123.236 122.820 0.116 0.000 2.425 5 A HA 0.779 5.098 4.320 -0.002 0.000 0.249 5 A C 0.656 178.284 177.584 0.073 0.000 1.084 5 A CA 0.458 52.559 52.037 0.107 0.000 0.781 5 A CB 0.412 19.519 19.000 0.178 0.000 1.019 5 A HN 0.805 nan 8.150 nan 0.000 0.490 6 L N 0.892 122.150 121.223 0.057 0.000 2.535 6 L HA 0.710 5.049 4.340 -0.002 0.000 0.259 6 L C 1.086 177.964 176.870 0.012 0.000 1.263 6 L CA -0.942 53.919 54.840 0.036 0.000 1.282 6 L CB 0.503 42.586 42.059 0.040 0.000 1.901 6 L HN 0.770 nan 8.230 nan 0.000 0.572 7 A N -0.292 122.528 122.820 -0.001 0.000 2.448 7 A HA 0.326 4.645 4.320 -0.002 0.000 0.239 7 A C 0.128 177.678 177.584 -0.057 0.000 1.080 7 A CA -0.102 51.919 52.037 -0.028 0.000 0.779 7 A CB 0.223 19.210 19.000 -0.021 0.000 1.026 7 A HN 0.722 nan 8.150 nan 0.000 0.499 8 Q N -0.186 119.539 119.800 -0.124 0.000 1.786 8 Q HA -0.286 4.053 4.340 -0.002 0.000 0.369 8 Q C -0.169 175.575 176.000 -0.427 0.000 0.796 8 Q CA 2.489 58.134 55.803 -0.263 0.000 0.877 8 Q CB -1.082 27.590 28.738 -0.110 0.000 3.276 8 Q HN 1.028 nan 8.270 nan 0.000 0.718 9 H N -0.072 119.014 119.070 0.027 0.000 2.500 9 H HA 0.666 5.220 4.556 -0.002 0.000 0.243 9 H C -0.775 174.573 175.328 0.032 0.000 1.318 9 H CA -0.258 55.808 56.048 0.029 0.000 1.077 9 H CB 0.370 30.145 29.762 0.021 0.000 1.748 9 H HN 0.111 nan 8.280 nan 0.000 0.556 10 L N 2.138 123.415 121.223 0.090 0.000 2.386 10 L HA 0.391 4.730 4.340 -0.002 0.000 0.271 10 L C -1.082 175.833 176.870 0.075 0.000 0.993 10 L CA -0.654 54.237 54.840 0.085 0.000 0.819 10 L CB 1.751 43.850 42.059 0.066 0.000 1.294 10 L HN 0.435 nan 8.230 nan 0.000 0.414 11 D N 1.933 122.382 120.400 0.081 0.000 2.490 11 D HA 0.402 5.041 4.640 -0.002 0.000 0.232 11 D C 1.018 177.372 176.300 0.090 0.000 1.053 11 D CA -0.710 53.334 54.000 0.074 0.000 0.914 11 D CB 1.145 41.976 40.800 0.051 0.000 1.431 11 D HN 0.369 nan 8.370 nan 0.000 0.483 12 I N 0.542 121.162 120.570 0.084 0.000 2.151 12 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 12 I C 2.433 178.616 176.117 0.110 0.000 1.080 12 I CA 1.875 63.231 61.300 0.092 0.000 1.339 12 I CB -0.421 37.626 38.000 0.078 0.000 1.039 12 I HN 0.665 nan 8.210 nan 0.000 0.409 13 A N -0.245 122.630 122.820 0.091 0.000 2.032 13 A HA -0.303 4.016 4.320 -0.002 0.000 0.221 13 A C 2.304 179.974 177.584 0.145 0.000 1.165 13 A CA 1.917 54.012 52.037 0.098 0.000 0.645 13 A CB -0.688 18.345 19.000 0.055 0.000 0.807 13 A HN 0.565 nan 8.150 nan 0.000 0.453 14 Q N -0.632 119.254 119.800 0.144 0.000 2.123 14 Q HA -0.061 4.277 4.340 -0.002 0.000 0.199 14 Q C 1.983 178.232 176.000 0.415 0.000 0.966 14 Q CA 1.111 57.038 55.803 0.207 0.000 0.845 14 Q CB -0.144 28.698 28.738 0.173 0.000 0.907 14 Q HN 0.723 nan 8.270 nan 0.000 0.439 15 L N -0.396 121.023 121.223 0.328 0.000 2.044 15 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 15 L C 2.344 179.420 176.870 0.343 0.000 1.075 15 L CA 0.683 55.732 54.840 0.349 0.000 0.747 15 L CB -0.354 41.823 42.059 0.197 0.000 0.903 15 L HN 0.103 nan 8.230 nan 0.000 0.435 16 V N -1.182 118.878 119.914 0.244 0.000 2.594 16 V HA -0.285 3.834 4.120 -0.002 0.000 0.253 16 V C 2.045 178.258 176.094 0.200 0.000 1.069 16 V CA 1.616 64.024 62.300 0.180 0.000 1.082 16 V CB -0.650 31.244 31.823 0.118 0.000 0.680 16 V HN 0.605 nan 8.190 nan 0.000 0.469 17 W N 0.267 121.606 121.300 0.067 0.000 2.335 17 W HA -0.226 4.433 4.660 -0.002 0.000 0.311 17 W C 2.328 178.888 176.519 0.068 0.000 1.213 17 W CA 1.756 59.102 57.345 0.001 0.000 1.274 17 W CB -0.407 29.008 29.460 -0.074 0.000 1.148 17 W HN 0.323 nan 8.180 nan 0.000 0.498 18 Y N 0.097 120.595 120.300 0.330 0.000 2.163 18 Y HA -0.113 4.436 4.550 -0.002 0.000 0.288 18 Y C 2.645 178.603 175.900 0.096 0.000 1.136 18 Y CA 2.044 60.253 58.100 0.182 0.000 1.147 18 Y CB -1.475 37.133 38.460 0.248 0.000 0.987 18 Y HN 0.006 nan 8.280 nan 0.000 0.509 19 A N -0.260 122.706 122.820 0.243 0.000 1.978 19 A HA -0.310 4.009 4.320 -0.002 0.000 0.220 19 A C 2.108 179.719 177.584 0.045 0.000 1.170 19 A CA 2.021 54.137 52.037 0.131 0.000 0.636 19 A CB -0.732 18.333 19.000 0.109 0.000 0.810 19 A HN 0.478 nan 8.150 nan 0.000 0.448 20 Q N -1.146 118.630 119.800 -0.040 0.000 2.046 20 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 20 Q C 1.759 177.629 176.000 -0.217 0.000 0.975 20 Q CA 2.003 57.693 55.803 -0.190 0.000 0.836 20 Q CB -0.448 28.087 28.738 -0.339 0.000 0.896 20 Q HN 0.765 nan 8.270 nan 0.000 0.428 21 W N -0.465 120.703 121.300 -0.220 0.000 2.363 21 W HA -0.132 4.527 4.660 -0.002 0.000 0.296 21 W C 1.863 178.446 176.519 0.106 0.000 1.212 21 W CA 0.449 57.723 57.345 -0.119 0.000 1.260 21 W CB -0.161 29.127 29.460 -0.287 0.000 1.131 21 W HN 0.261 nan 8.180 nan 0.000 0.530 22 L N -0.483 120.913 121.223 0.288 0.000 2.044 22 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 22 L C 2.273 179.245 176.870 0.169 0.000 1.075 22 L CA 1.498 56.481 54.840 0.237 0.000 0.747 22 L CB -1.162 40.997 42.059 0.166 0.000 0.903 22 L HN -0.208 nan 8.230 nan 0.000 0.435 23 V N -0.090 119.871 119.914 0.080 0.000 2.282 23 V HA -0.367 3.752 4.120 -0.002 0.000 0.249 23 V C 2.412 178.503 176.094 -0.005 0.000 1.057 23 V CA 2.377 64.688 62.300 0.018 0.000 1.032 23 V CB -0.452 31.352 31.823 -0.033 0.000 0.645 23 V HN 0.386 nan 8.190 nan 0.000 0.447 24 I N -1.584 118.952 120.570 -0.057 0.000 2.099 24 I HA -0.295 3.874 4.170 -0.002 0.000 0.239 24 I C 2.350 178.395 176.117 -0.119 0.000 1.066 24 I CA 2.333 63.528 61.300 -0.175 0.000 1.324 24 I CB -0.413 37.368 38.000 -0.365 0.000 1.037 24 I HN 0.338 nan 8.210 nan 0.000 0.401 25 W N 0.675 122.016 121.300 0.069 0.000 2.392 25 W HA -0.156 4.503 4.660 -0.002 0.000 0.279 25 W C 2.691 179.243 176.519 0.054 0.000 1.225 25 W CA 1.047 58.438 57.345 0.077 0.000 1.233 25 W CB -0.818 28.701 29.460 0.098 0.000 1.122 25 W HN 0.051 nan 8.180 nan 0.000 0.561 26 T N 0.433 115.128 114.554 0.236 0.000 2.595 26 T HA -0.228 4.121 4.350 -0.002 0.000 0.264 26 T C 1.836 176.611 174.700 0.124 0.000 1.058 26 T CA 2.078 64.268 62.100 0.149 0.000 1.166 26 T CB -0.850 68.074 68.868 0.094 0.000 0.863 26 T HN -0.109 nan 8.240 nan 0.000 0.415 27 V N 1.233 121.192 119.914 0.075 0.000 2.343 27 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 27 V C 2.668 178.833 176.094 0.118 0.000 1.051 27 V CA 1.206 63.553 62.300 0.080 0.000 1.036 27 V CB -0.816 31.002 31.823 -0.008 0.000 0.654 27 V HN 0.296 nan 8.190 nan 0.000 0.451 28 V N 0.019 119.965 119.914 0.054 0.000 2.233 28 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 28 V C 2.235 178.395 176.094 0.110 0.000 1.050 28 V CA 2.291 64.614 62.300 0.038 0.000 1.010 28 V CB -0.515 31.251 31.823 -0.095 0.000 0.637 28 V HN 0.440 nan 8.190 nan 0.000 0.444 29 L N -1.458 119.871 121.223 0.177 0.000 2.162 29 L HA -0.004 4.335 4.340 -0.002 0.000 0.205 29 L C 2.112 179.045 176.870 0.105 0.000 1.086 29 L CA 0.746 55.682 54.840 0.160 0.000 0.778 29 L CB -0.311 41.871 42.059 0.206 0.000 0.928 29 L HN 0.280 nan 8.230 nan 0.000 0.446 30 L N -2.273 119.023 121.223 0.121 0.000 2.513 30 L HA 0.035 4.374 4.340 -0.002 0.000 0.222 30 L C 1.546 178.499 176.870 0.139 0.000 1.096 30 L CA 1.174 56.078 54.840 0.106 0.000 0.857 30 L CB -0.233 41.888 42.059 0.104 0.000 1.026 30 L HN 0.156 nan 8.230 nan 0.000 0.469 31 Y N -1.341 118.966 120.300 0.011 0.000 2.972 31 Y HA 0.152 4.701 4.550 -0.001 0.000 0.211 31 Y C 2.015 177.909 175.900 -0.009 0.000 0.969 31 Y CA 0.464 58.562 58.100 -0.003 0.000 1.574 31 Y CB -0.149 38.307 38.460 -0.007 0.000 1.364 31 Y HN -0.137 nan 8.280 nan 0.000 0.467 32 L N 0.672 121.938 121.223 0.072 0.000 2.081 32 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 32 L C 2.282 179.094 176.870 -0.098 0.000 1.080 32 L CA 1.374 56.190 54.840 -0.041 0.000 0.754 32 L CB -0.476 41.626 42.059 0.072 0.000 0.893 32 L HN 0.233 nan 8.230 nan 0.000 0.433 33 R N -0.217 120.252 120.500 -0.051 0.000 2.236 33 R HA -0.001 4.338 4.340 -0.002 0.000 0.208 33 R C 2.256 178.485 176.300 -0.119 0.000 1.036 33 R CA 0.726 56.792 56.100 -0.057 0.000 1.001 33 R CB -0.234 30.065 30.300 -0.001 0.000 0.896 33 R HN 0.381 nan 8.270 nan 0.000 0.464 34 R N 0.251 120.664 120.500 -0.145 0.000 2.127 34 R HA -0.005 4.334 4.340 -0.002 0.000 0.217 34 R C 1.636 177.804 176.300 -0.220 0.000 1.074 34 R CA 0.587 56.580 56.100 -0.178 0.000 0.991 34 R CB 0.151 30.369 30.300 -0.136 0.000 0.895 34 R HN 0.034 nan 8.270 nan 0.000 0.450 35 E N 0.748 120.782 120.200 -0.277 0.000 2.265 35 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 35 E C 1.000 177.511 176.600 -0.149 0.000 0.996 35 E CA 0.976 57.228 56.400 -0.247 0.000 0.832 35 E CB -0.030 29.465 29.700 -0.342 0.000 0.756 35 E HN 0.294 nan 8.360 nan 0.000 0.491 36 D N 0.234 120.546 120.400 -0.146 0.000 2.269 36 D HA -0.071 4.568 4.640 -0.002 0.000 0.208 36 D C 1.056 177.271 176.300 -0.142 0.000 0.963 36 D CA 0.567 54.507 54.000 -0.099 0.000 0.864 36 D CB -0.026 40.728 40.800 -0.076 0.000 0.936 36 D HN 0.145 nan 8.370 nan 0.000 0.505 37 R N 0.416 120.740 120.500 -0.293 0.000 2.480 37 R HA 0.263 4.602 4.340 -0.002 0.000 0.277 37 R C 1.261 177.436 176.300 -0.210 0.000 1.008 37 R CA -0.123 55.627 56.100 -0.583 0.000 1.090 37 R CB 0.433 30.187 30.300 -0.909 0.000 1.234 37 R HN 0.047 nan 8.270 nan 0.000 0.549 38 R N 0.541 121.007 120.500 -0.057 0.000 2.297 38 R HA 0.084 4.423 4.340 -0.002 0.000 0.197 38 R C -0.058 176.300 176.300 0.095 0.000 0.943 38 R CA 0.572 56.687 56.100 0.024 0.000 1.038 38 R CB 0.451 30.769 30.300 0.030 0.000 0.957 38 R HN 0.111 nan 8.270 nan 0.000 0.484 39 E N -0.078 120.206 120.200 0.140 0.000 2.224 39 E HA 0.242 4.591 4.350 -0.002 0.000 0.265 39 E C 0.057 176.785 176.600 0.213 0.000 0.878 39 E CA -0.346 56.141 56.400 0.146 0.000 0.759 39 E CB 1.956 31.716 29.700 0.099 0.000 1.164 39 E HN 0.263 nan 8.360 nan 0.000 0.414 40 G N 2.511 111.384 108.800 0.122 0.000 2.136 40 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 40 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 40 G C -0.528 174.300 174.900 -0.120 0.000 0.989 40 G CA 0.179 45.282 45.100 0.004 0.000 0.682 40 G HN 0.388 nan 8.290 nan 0.000 0.522 41 Y N 0.710 121.008 120.300 -0.004 0.000 2.446 41 Y HA 0.597 5.147 4.550 -0.000 0.000 0.345 41 Y C -1.629 174.265 175.900 -0.010 0.000 0.984 41 Y CA -2.065 56.030 58.100 -0.007 0.000 1.058 41 Y CB 2.083 40.539 38.460 -0.006 0.000 1.220 41 Y HN 0.054 nan 8.280 nan 0.000 0.455 42 P HA 0.270 nan 4.420 nan 0.000 0.276 42 P C -0.650 176.597 177.300 -0.088 0.000 1.244 42 P CA -0.420 62.724 63.100 0.074 0.000 0.801 42 P CB 1.189 32.922 31.700 0.056 0.000 1.006 43 L N 0.506 121.636 121.223 -0.156 0.000 2.473 43 L HA 0.319 4.658 4.340 -0.002 0.000 0.265 43 L C 0.850 177.652 176.870 -0.113 0.000 1.243 43 L CA -0.301 54.416 54.840 -0.205 0.000 0.822 43 L CB -0.148 41.797 42.059 -0.189 0.000 1.101 43 L HN 0.245 nan 8.230 nan 0.000 0.507 44 V N -2.621 117.226 119.914 -0.110 0.000 3.130 44 V HA 0.597 4.716 4.120 -0.002 0.000 0.310 44 V C -0.192 175.860 176.094 -0.071 0.000 1.158 44 V CA -0.953 61.301 62.300 -0.077 0.000 1.029 44 V CB 1.585 33.364 31.823 -0.073 0.000 1.057 44 V HN 0.899 nan 8.190 nan 0.000 0.436 62 L N 2.771 123.982 121.223 -0.020 0.000 2.317 62 L HA 0.636 4.975 4.340 -0.002 0.000 0.281 62 L C -1.958 174.901 176.870 -0.017 0.000 1.024 62 L CA -2.044 52.776 54.840 -0.032 0.000 0.810 62 L CB 1.114 43.171 42.059 -0.005 0.000 1.240 62 L HN 0.111 nan 8.230 nan 0.000 0.427 63 P HA 0.055 nan 4.420 nan 0.000 0.277 63 P C -1.095 176.238 177.300 0.054 0.000 1.240 63 P CA -0.319 62.787 63.100 0.010 0.000 0.798 63 P CB 0.573 32.257 31.700 -0.028 0.000 0.979 64 Y N 2.973 123.254 120.300 -0.031 0.000 2.605 64 Y HA 0.132 4.681 4.550 -0.001 0.000 0.336 64 Y C -1.522 174.357 175.900 -0.035 0.000 1.111 64 Y CA -1.523 56.562 58.100 -0.025 0.000 1.422 64 Y CB -0.310 38.137 38.460 -0.022 0.000 1.193 64 Y HN 0.345 nan 8.280 nan 0.000 0.526 65 P HA -0.096 nan 4.420 nan 0.000 0.264 65 P C -1.237 176.108 177.300 0.074 0.000 1.173 65 P CA 0.284 63.386 63.100 0.003 0.000 0.761 65 P CB 0.453 32.101 31.700 -0.088 0.000 0.794 66 K N 1.576 121.971 120.400 -0.007 0.000 2.206 66 K HA 0.379 4.698 4.320 -0.002 0.000 0.264 66 K C -0.797 175.684 176.600 -0.198 0.000 0.967 66 K CA -0.403 55.804 56.287 -0.134 0.000 0.844 66 K CB 0.724 33.081 32.500 -0.238 0.000 1.099 66 K HN 0.349 nan 8.250 nan 0.000 0.441 67 T N 4.417 118.838 114.554 -0.222 0.000 2.758 67 T HA 0.356 4.705 4.350 -0.002 0.000 0.285 67 T C -0.729 173.818 174.700 -0.255 0.000 0.981 67 T CA -0.379 61.635 62.100 -0.142 0.000 0.965 67 T CB 0.087 68.934 68.868 -0.035 0.000 0.927 67 T HN 0.265 nan 8.240 nan 0.000 0.448 68 F N 2.219 122.184 119.950 0.025 0.000 2.391 68 F HA 0.374 4.899 4.527 -0.002 0.000 0.359 68 F C 0.364 176.173 175.800 0.015 0.000 1.122 68 F CA -1.041 56.970 58.000 0.018 0.000 1.120 68 F CB 0.990 40.001 39.000 0.018 0.000 1.142 68 F HN 0.215 nan 8.300 nan 0.000 0.483 69 V N 6.123 126.131 119.914 0.157 0.000 2.356 69 V HA 0.113 4.232 4.120 -0.002 0.000 0.258 69 V C 0.479 176.625 176.094 0.087 0.000 1.065 69 V CA -0.538 61.818 62.300 0.094 0.000 0.935 69 V CB -0.039 31.813 31.823 0.048 0.000 1.061 69 V HN 0.551 nan 8.190 nan 0.000 0.484 70 L N 8.085 129.354 121.223 0.076 0.000 2.483 70 L HA 0.156 4.495 4.340 -0.002 0.000 0.275 70 L C -0.351 176.501 176.870 -0.031 0.000 1.220 70 L CA -1.009 53.855 54.840 0.040 0.000 0.833 70 L CB 0.452 42.546 42.059 0.058 0.000 1.102 70 L HN 0.443 nan 8.230 nan 0.000 0.490 71 P HA -0.145 nan 4.420 nan 0.000 0.220 71 P C 0.374 177.382 177.300 -0.487 0.000 1.148 71 P CA 1.465 64.354 63.100 -0.351 0.000 0.803 71 P CB 0.197 31.576 31.700 -0.535 0.000 0.782 72 H N -0.299 118.789 119.070 0.029 0.000 2.500 72 H HA 0.466 5.020 4.556 -0.002 0.000 0.243 72 H C 0.766 176.111 175.328 0.028 0.000 1.318 72 H CA 0.023 56.087 56.048 0.027 0.000 1.077 72 H CB 0.046 29.823 29.762 0.025 0.000 1.748 72 H HN 0.158 nan 8.280 nan 0.000 0.556 73 G N 0.159 109.006 108.800 0.079 0.000 2.767 73 G HA2 0.206 4.165 3.960 -0.002 0.000 0.686 73 G HA3 0.206 4.165 3.960 -0.002 0.000 0.686 73 G C 0.194 175.132 174.900 0.063 0.000 1.213 73 G CA -0.201 44.938 45.100 0.065 0.000 0.803 73 G HN 0.985 nan 8.290 nan 0.000 0.603 74 G N -0.395 108.436 108.800 0.051 0.000 2.707 74 G HA2 0.532 4.491 3.960 -0.002 0.000 0.686 74 G HA3 0.532 4.491 3.960 -0.002 0.000 0.686 74 G C 0.119 175.054 174.900 0.058 0.000 1.315 74 G CA 0.528 45.660 45.100 0.052 0.000 0.832 74 G HN 3.005 nan 8.290 nan 0.000 0.573 75 T N -3.150 111.441 114.554 0.061 0.000 2.903 75 T HA 0.831 5.180 4.350 -0.002 0.000 0.299 75 T C -0.787 173.966 174.700 0.089 0.000 1.093 75 T CA -0.168 61.978 62.100 0.077 0.000 1.002 75 T CB 2.201 71.106 68.868 0.061 0.000 1.127 75 T HN 2.215 nan 8.240 nan 0.000 0.488 76 V N 1.609 121.600 119.914 0.128 0.000 2.623 76 V HA 0.668 4.787 4.120 -0.002 0.000 0.304 76 V C -0.877 175.323 176.094 0.178 0.000 1.054 76 V CA -0.249 62.134 62.300 0.138 0.000 0.882 76 V CB 2.083 33.984 31.823 0.132 0.000 1.002 76 V HN 1.216 nan 8.190 nan 0.000 0.424 77 T N 6.538 121.165 114.554 0.121 0.000 2.795 77 T HA 0.600 4.949 4.350 -0.002 0.000 0.282 77 T C -0.266 174.504 174.700 0.116 0.000 0.980 77 T CA -0.307 61.854 62.100 0.102 0.000 1.012 77 T CB 1.347 70.245 68.868 0.049 0.000 0.936 77 T HN 0.973 nan 8.240 nan 0.000 0.457 78 V N 1.966 121.967 119.914 0.145 0.000 2.612 78 V HA 0.750 4.869 4.120 -0.002 0.000 0.301 78 V C -2.470 173.673 176.094 0.082 0.000 1.046 78 V CA -2.727 59.655 62.300 0.138 0.000 0.946 78 V CB 0.939 32.896 31.823 0.224 0.000 1.003 78 V HN 0.599 nan 8.190 nan 0.000 0.459 79 P HA 0.340 nan 4.420 nan 0.000 0.276 79 P C -0.682 176.652 177.300 0.056 0.000 1.244 79 P CA -0.606 62.537 63.100 0.072 0.000 0.801 79 P CB 0.640 32.382 31.700 0.070 0.000 1.006 80 R N 1.474 122.005 120.500 0.052 0.000 2.543 80 R HA 0.415 4.754 4.340 -0.002 0.000 0.277 80 R C -0.154 176.162 176.300 0.026 0.000 1.074 80 R CA -0.368 55.756 56.100 0.041 0.000 1.076 80 R CB 0.335 30.659 30.300 0.040 0.000 0.993 80 R HN 0.277 nan 8.270 nan 0.000 0.459 81 R N 2.941 123.454 120.500 0.021 0.000 2.409 81 R HA 0.327 4.666 4.340 -0.002 0.000 0.313 81 R C -0.629 175.679 176.300 0.012 0.000 0.953 81 R CA -1.044 55.063 56.100 0.012 0.000 0.849 81 R CB 1.300 31.604 30.300 0.007 0.000 1.171 81 R HN 0.542 nan 8.270 nan 0.000 0.458 82 R N 2.729 123.234 120.500 0.009 0.000 2.340 82 R HA 0.216 4.555 4.340 -0.002 0.000 0.300 82 R C -1.529 174.776 176.300 0.008 0.000 1.069 82 R CA -2.015 54.091 56.100 0.011 0.000 0.984 82 R CB 0.413 30.719 30.300 0.010 0.000 1.003 82 R HN 0.305 nan 8.270 nan 0.000 0.459 83 P HA -0.045 nan 4.420 nan 0.000 0.234 83 P C -0.557 176.748 177.300 0.007 0.000 1.162 83 P CA 1.216 64.322 63.100 0.009 0.000 0.759 83 P CB 0.469 32.177 31.700 0.012 0.000 0.813 84 E N -1.703 118.501 120.200 0.007 0.000 2.291 84 E HA 0.175 4.524 4.350 -0.002 0.000 0.276 84 E C -0.815 175.784 176.600 -0.002 0.000 0.896 84 E CA -0.344 56.058 56.400 0.004 0.000 0.774 84 E CB 1.895 31.601 29.700 0.010 0.000 1.227 84 E HN -0.275 nan 8.360 nan 0.000 0.413 85 T N 1.975 116.524 114.554 -0.008 0.000 2.743 85 T HA 0.262 4.611 4.350 -0.002 0.000 0.293 85 T C 0.097 174.785 174.700 -0.020 0.000 0.945 85 T CA -0.456 61.633 62.100 -0.018 0.000 1.030 85 T CB 0.367 69.223 68.868 -0.021 0.000 0.912 85 T HN 0.347 nan 8.240 nan 0.000 0.483 86 R N 4.038 124.518 120.500 -0.033 0.000 2.389 86 R HA 0.159 4.498 4.340 -0.002 0.000 0.295 86 R C 0.354 176.631 176.300 -0.038 0.000 1.075 86 R CA -0.395 55.684 56.100 -0.035 0.000 1.005 86 R CB 0.483 30.744 30.300 -0.065 0.000 0.987 86 R HN 0.707 nan 8.270 nan 0.000 0.452 87 E N 4.837 125.023 120.200 -0.024 0.000 2.344 87 E HA 0.024 4.373 4.350 -0.002 0.000 0.270 87 E C -0.939 175.643 176.600 -0.030 0.000 1.021 87 E CA -0.080 56.306 56.400 -0.023 0.000 0.887 87 E CB 0.605 30.296 29.700 -0.014 0.000 0.997 87 E HN 0.471 nan 8.360 nan 0.000 0.429 88 L N 5.571 126.774 121.223 -0.034 0.000 2.276 88 L HA 0.308 4.647 4.340 -0.002 0.000 0.286 88 L C 0.333 177.185 176.870 -0.029 0.000 1.024 88 L CA -0.535 54.283 54.840 -0.037 0.000 0.826 88 L CB 1.099 43.132 42.059 -0.043 0.000 1.211 88 L HN 0.323 nan 8.230 nan 0.000 0.422 89 K N 5.740 126.123 120.400 -0.028 0.000 2.121 89 K HA 0.369 4.687 4.320 -0.002 0.000 0.235 89 K C -0.873 175.707 176.600 -0.033 0.000 1.200 89 K CA 0.166 56.435 56.287 -0.030 0.000 1.115 89 K CB -0.104 32.376 32.500 -0.032 0.000 1.474 89 K HN 0.479 nan 8.250 nan 0.000 0.295 90 L N 1.059 122.266 121.223 -0.026 0.000 2.401 90 L HA 0.570 4.909 4.340 -0.002 0.000 0.266 90 L C -0.623 176.238 176.870 -0.015 0.000 0.991 90 L CA -0.956 53.872 54.840 -0.020 0.000 0.818 90 L CB 2.085 44.135 42.059 -0.014 0.000 1.321 90 L HN 0.315 nan 8.230 nan 0.000 0.413 91 A N 2.137 124.951 122.820 -0.011 0.000 2.337 91 A HA 0.606 4.925 4.320 -0.002 0.000 0.329 91 A C -0.666 176.918 177.584 0.001 0.000 1.146 91 A CA -0.630 51.403 52.037 -0.007 0.000 0.800 91 A CB 1.223 20.218 19.000 -0.008 0.000 1.220 91 A HN 0.713 nan 8.150 nan 0.000 0.472 92 Q N 1.397 121.199 119.800 0.003 0.000 2.300 92 Q HA 0.166 4.505 4.340 -0.002 0.000 0.280 92 Q C 0.599 176.610 176.000 0.018 0.000 1.033 92 Q CA 0.511 56.321 55.803 0.012 0.000 0.903 92 Q CB 0.086 28.831 28.738 0.011 0.000 1.195 92 Q HN 0.792 nan 8.270 nan 0.000 0.386 93 T N -0.864 113.707 114.554 0.029 0.000 2.852 93 T HA 0.004 4.353 4.350 -0.002 0.000 0.256 93 T C 0.198 174.920 174.700 0.037 0.000 1.038 93 T CA 1.056 63.175 62.100 0.031 0.000 1.141 93 T CB 0.234 69.125 68.868 0.038 0.000 0.869 93 T HN 0.655 nan 8.240 nan 0.000 0.439 94 D N -0.622 119.811 120.400 0.056 0.000 2.592 94 D HA 0.561 5.200 4.640 -0.002 0.000 0.263 94 D C 0.859 177.210 176.300 0.084 0.000 1.132 94 D CA -0.370 53.672 54.000 0.070 0.000 0.996 94 D CB 1.709 42.564 40.800 0.093 0.000 1.442 94 D HN 0.130 nan 8.370 nan 0.000 0.486 95 G N 0.022 108.878 108.800 0.092 0.000 2.920 95 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.208 95 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.208 95 G C 0.544 175.532 174.900 0.147 0.000 1.159 95 G CA -0.067 45.086 45.100 0.090 0.000 0.784 95 G HN 0.248 nan 8.290 nan 0.000 0.535 96 F N 1.351 121.299 119.950 -0.004 0.000 2.506 96 F HA 0.197 4.721 4.527 -0.004 0.000 0.351 96 F C 1.564 177.361 175.800 -0.005 0.000 1.136 96 F CA -1.028 56.970 58.000 -0.004 0.000 1.298 96 F CB 1.068 40.066 39.000 -0.003 0.000 1.145 96 F HN 0.255 nan 8.300 nan 0.000 0.593 97 E N 2.481 122.308 120.200 -0.622 0.000 2.051 97 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 97 E C 1.327 177.643 176.600 -0.474 0.000 0.991 97 E CA 1.303 57.401 56.400 -0.502 0.000 0.799 97 E CB -0.372 29.034 29.700 -0.490 0.000 0.748 97 E HN 0.815 nan 8.360 nan 0.000 0.449 98 G N 0.004 108.345 108.800 -0.765 0.000 3.959 98 G HA2 0.493 4.452 3.960 -0.002 0.000 0.298 98 G HA3 0.493 4.452 3.960 -0.002 0.000 0.298 98 G C -0.300 174.582 174.900 -0.029 0.000 1.211 98 G CA 0.125 45.034 45.100 -0.318 0.000 1.001 98 G HN 0.338 nan 8.290 nan 0.000 0.561 99 A N 1.598 124.444 122.820 0.042 0.000 2.388 99 A HA 0.671 4.990 4.320 -0.002 0.000 0.257 99 A C -1.368 176.261 177.584 0.075 0.000 1.095 99 A CA -0.980 51.158 52.037 0.168 0.000 0.791 99 A CB 0.552 19.663 19.000 0.185 0.000 1.029 99 A HN 0.311 nan 8.150 nan 0.000 0.489 100 P HA 0.360 nan 4.420 nan 0.000 0.274 100 P C -0.973 176.349 177.300 0.038 0.000 1.260 100 P CA -0.110 63.019 63.100 0.047 0.000 0.793 100 P CB 0.477 32.206 31.700 0.049 0.000 1.048 101 L N 0.183 121.424 121.223 0.031 0.000 2.362 101 L HA 0.425 4.764 4.340 -0.002 0.000 0.275 101 L C 0.440 177.330 176.870 0.032 0.000 0.998 101 L CA -0.713 54.142 54.840 0.025 0.000 0.820 101 L CB 1.773 43.840 42.059 0.013 0.000 1.270 101 L HN 0.392 nan 8.230 nan 0.000 0.415 102 Q N 5.043 124.857 119.800 0.023 0.000 2.257 102 Q HA 0.393 4.731 4.340 -0.002 0.000 0.255 102 Q C -2.334 173.664 176.000 -0.004 0.000 0.920 102 Q CA -1.801 54.014 55.803 0.021 0.000 0.927 102 Q CB 1.705 30.453 28.738 0.017 0.000 1.229 102 Q HN 0.259 nan 8.270 nan 0.000 0.433 103 P HA -0.089 nan 4.420 nan 0.000 0.265 103 P C 0.188 177.447 177.300 -0.068 0.000 1.193 103 P CA 0.285 63.340 63.100 -0.074 0.000 0.765 103 P CB 1.129 32.723 31.700 -0.178 0.000 0.823 104 T N 0.723 115.241 114.554 -0.060 0.000 2.814 104 T HA 0.100 4.448 4.350 -0.002 0.000 0.254 104 T C 1.242 175.906 174.700 -0.060 0.000 1.037 104 T CA 1.075 63.145 62.100 -0.049 0.000 1.143 104 T CB -0.783 68.063 68.868 -0.036 0.000 0.866 104 T HN 0.421 nan 8.240 nan 0.000 0.431 105 G N 1.259 110.016 108.800 -0.071 0.000 2.849 105 G HA2 0.401 4.360 3.960 -0.002 0.000 0.174 105 G HA3 0.401 4.360 3.960 -0.002 0.000 0.174 105 G C -0.617 174.216 174.900 -0.112 0.000 1.370 105 G CA -0.720 44.335 45.100 -0.074 0.000 1.040 105 G HN 0.448 nan 8.290 nan 0.000 0.582 106 N N 1.501 120.138 118.700 -0.104 0.000 2.402 106 N HA 0.251 4.990 4.740 -0.002 0.000 0.252 106 N C -1.277 174.127 175.510 -0.177 0.000 1.118 106 N CA -2.165 50.802 53.050 -0.138 0.000 0.945 106 N CB 1.632 40.066 38.487 -0.088 0.000 1.147 106 N HN -0.020 nan 8.380 nan 0.000 0.495 107 P HA -0.104 nan 4.420 nan 0.000 0.226 107 P C 1.290 178.458 177.300 -0.220 0.000 1.153 107 P CA 0.817 63.703 63.100 -0.356 0.000 0.777 107 P CB 0.608 31.783 31.700 -0.874 0.000 0.794 108 L N -0.156 120.937 121.223 -0.216 0.000 2.049 108 L HA -0.082 4.257 4.340 -0.002 0.000 0.203 108 L C 2.720 179.569 176.870 -0.036 0.000 1.074 108 L CA 1.263 55.976 54.840 -0.210 0.000 0.749 108 L CB -0.964 40.862 42.059 -0.389 0.000 0.907 108 L HN -0.144 nan 8.230 nan 0.000 0.439 109 V N -3.765 116.163 119.914 0.023 0.000 2.667 109 V HA -0.135 3.984 4.120 -0.002 0.000 0.252 109 V C 1.751 177.880 176.094 0.058 0.000 1.065 109 V CA 1.405 63.757 62.300 0.087 0.000 1.083 109 V CB -0.704 31.152 31.823 0.055 0.000 0.692 109 V HN 0.321 nan 8.190 nan 0.000 0.468 110 D N 1.678 122.087 120.400 0.015 0.000 2.178 110 D HA 0.144 4.783 4.640 -0.002 0.000 0.202 110 D C 1.325 177.660 176.300 0.059 0.000 0.974 110 D CA 1.605 55.617 54.000 0.019 0.000 0.841 110 D CB -0.312 40.471 40.800 -0.027 0.000 0.953 110 D HN 0.947 nan 8.370 nan 0.000 0.478 111 A N -0.322 122.533 122.820 0.059 0.000 2.620 111 A HA -0.006 4.313 4.320 -0.002 0.000 0.289 111 A C 0.175 177.794 177.584 0.058 0.000 1.424 111 A CA 0.481 52.583 52.037 0.108 0.000 0.727 111 A CB -2.074 17.089 19.000 0.272 0.000 1.116 111 A HN 0.406 nan 8.150 nan 0.000 0.404 112 V N -1.491 118.448 119.914 0.042 0.000 2.962 112 V HA 1.010 5.129 4.120 -0.002 0.000 0.313 112 V C 1.329 177.495 176.094 0.120 0.000 1.099 112 V CA 0.175 62.500 62.300 0.043 0.000 0.971 112 V CB 1.160 32.988 31.823 0.007 0.000 1.028 112 V HN 2.751 nan 8.190 nan 0.000 0.430 113 G N 3.467 112.322 108.800 0.091 0.000 2.523 113 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.271 113 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.271 113 G C -1.098 173.840 174.900 0.063 0.000 1.146 113 G CA 0.306 45.463 45.100 0.096 0.000 0.961 113 G HN 0.929 nan 8.290 nan 0.000 0.549 114 P HA 0.226 nan 4.420 nan 0.000 0.234 114 P C 1.162 178.493 177.300 0.052 0.000 1.167 114 P CA 2.055 65.165 63.100 0.016 0.000 0.763 114 P CB -0.110 31.550 31.700 -0.065 0.000 0.835 115 A N -0.719 122.150 122.820 0.082 0.000 2.308 115 A HA 0.225 4.544 4.320 -0.002 0.000 0.217 115 A C 0.998 178.653 177.584 0.119 0.000 1.216 115 A CA -0.009 52.072 52.037 0.074 0.000 0.864 115 A CB -0.415 18.612 19.000 0.045 0.000 0.902 115 A HN 0.100 nan 8.150 nan 0.000 0.499 116 S N 0.508 116.265 115.700 0.096 0.000 2.564 116 S HA 0.438 4.907 4.470 -0.002 0.000 0.278 116 S C -0.379 174.297 174.600 0.126 0.000 1.333 116 S CA -0.130 58.108 58.200 0.064 0.000 1.048 116 S CB 0.094 63.294 63.200 0.001 0.000 0.900 116 S HN 0.535 nan 8.310 nan 0.000 0.505 117 Y N -0.175 120.149 120.300 0.041 0.000 2.468 117 Y HA 0.819 5.368 4.550 -0.001 0.000 0.342 117 Y C -0.222 175.698 175.900 0.034 0.000 1.021 117 Y CA -1.667 56.460 58.100 0.045 0.000 1.079 117 Y CB 0.557 39.045 38.460 0.046 0.000 1.226 117 Y HN 0.645 nan 8.280 nan 0.000 0.460 118 A N 2.478 125.388 122.820 0.149 0.000 2.371 118 A HA 0.301 4.619 4.320 -0.002 0.000 0.257 118 A C 0.183 177.852 177.584 0.141 0.000 1.089 118 A CA -0.724 51.352 52.037 0.064 0.000 0.794 118 A CB 0.173 19.217 19.000 0.073 0.000 1.029 118 A HN 0.792 nan 8.150 nan 0.000 0.488 119 E N 1.919 122.149 120.200 0.051 0.000 2.676 119 E HA 0.027 4.376 4.350 -0.002 0.000 0.318 119 E C 0.043 176.702 176.600 0.099 0.000 1.514 119 E CA 0.215 56.671 56.400 0.093 0.000 1.667 119 E CB -0.449 29.267 29.700 0.027 0.000 1.336 119 E HN 0.463 nan 8.360 nan 0.000 0.492 120 R N 0.173 120.748 120.500 0.124 0.000 2.679 120 R HA 0.346 4.685 4.340 -0.002 0.000 0.269 120 R C 0.477 176.821 176.300 0.074 0.000 1.076 120 R CA -0.320 55.832 56.100 0.086 0.000 1.160 120 R CB 0.535 30.886 30.300 0.085 0.000 1.054 120 R HN 0.160 nan 8.270 nan 0.000 0.507 121 A N 1.715 124.568 122.820 0.056 0.000 2.540 121 A HA -0.031 4.288 4.320 -0.002 0.000 0.239 121 A C 0.318 177.926 177.584 0.041 0.000 1.061 121 A CA -0.031 52.034 52.037 0.047 0.000 0.758 121 A CB 0.178 19.204 19.000 0.043 0.000 0.991 121 A HN 0.675 nan 8.150 nan 0.000 0.502 122 E N 1.259 121.480 120.200 0.035 0.000 2.528 122 E HA 0.108 4.457 4.350 -0.002 0.000 0.237 122 E C 0.200 176.812 176.600 0.020 0.000 1.408 122 E CA 0.149 56.562 56.400 0.022 0.000 1.571 122 E CB -0.697 29.014 29.700 0.018 0.000 1.395 122 E HN 0.565 nan 8.360 nan 0.000 0.438 123 V N -2.785 117.144 119.914 0.025 0.000 2.881 123 V HA 0.485 4.604 4.120 -0.002 0.000 0.316 123 V C 0.440 176.549 176.094 0.024 0.000 1.070 123 V CA -1.062 61.252 62.300 0.024 0.000 0.976 123 V CB 1.870 33.711 31.823 0.030 0.000 1.038 123 V HN -0.170 nan 8.190 nan 0.000 0.446 124 V N 2.134 122.059 119.914 0.019 0.000 2.614 124 V HA 0.210 4.329 4.120 -0.002 0.000 0.291 124 V C 0.461 176.568 176.094 0.021 0.000 1.049 124 V CA -0.026 62.287 62.300 0.023 0.000 1.038 124 V CB 0.856 32.690 31.823 0.019 0.000 0.980 124 V HN 1.046 nan 8.190 nan 0.000 0.481 125 D N 2.848 123.269 120.400 0.035 0.000 2.458 125 D HA 0.385 5.024 4.640 -0.002 0.000 0.243 125 D C 0.059 176.363 176.300 0.007 0.000 1.146 125 D CA 0.328 54.351 54.000 0.038 0.000 0.877 125 D CB 1.312 42.148 40.800 0.061 0.000 1.176 125 D HN 0.810 nan 8.370 nan 0.000 0.461 126 A N 2.667 125.473 122.820 -0.023 0.000 2.324 126 A HA 0.599 4.918 4.320 -0.002 0.000 0.330 126 A C 0.387 177.932 177.584 -0.066 0.000 1.165 126 A CA -0.635 51.319 52.037 -0.139 0.000 0.813 126 A CB 0.879 19.613 19.000 -0.442 0.000 1.197 126 A HN 0.603 nan 8.150 nan 0.000 0.484 127 T N -0.666 113.848 114.554 -0.067 0.000 2.828 127 T HA 0.284 4.633 4.350 -0.002 0.000 0.290 127 T C 1.236 175.984 174.700 0.079 0.000 1.019 127 T CA 0.170 62.283 62.100 0.022 0.000 1.031 127 T CB 1.029 69.916 68.868 0.033 0.000 1.001 127 T HN 1.208 nan 8.240 nan 0.000 0.531 128 V N 1.527 121.528 119.914 0.144 0.000 2.317 128 V HA -0.217 3.902 4.120 -0.002 0.000 0.251 128 V C 2.247 178.480 176.094 0.231 0.000 1.065 128 V CA 2.830 65.254 62.300 0.206 0.000 1.049 128 V CB -0.950 30.935 31.823 0.104 0.000 0.651 128 V HN 1.080 nan 8.190 nan 0.000 0.450 129 D N -1.530 118.944 120.400 0.123 0.000 2.347 129 D HA 0.164 4.803 4.640 -0.002 0.000 0.213 129 D C 1.478 177.812 176.300 0.057 0.000 0.985 129 D CA 1.134 55.190 54.000 0.092 0.000 0.879 129 D CB 0.473 41.311 40.800 0.063 0.000 0.919 129 D HN 0.778 nan 8.370 nan 0.000 0.526 130 G N 0.394 109.183 108.800 -0.018 0.000 2.205 130 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.180 130 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.180 130 G C 0.107 174.934 174.900 -0.121 0.000 1.004 130 G CA -0.294 44.721 45.100 -0.142 0.000 0.670 130 G HN 0.357 nan 8.290 nan 0.000 0.496 131 K N 0.507 120.869 120.400 -0.064 0.000 2.102 131 K HA 0.721 5.040 4.320 -0.002 0.000 0.244 131 K C 0.830 177.400 176.600 -0.050 0.000 1.021 131 K CA 0.014 56.277 56.287 -0.040 0.000 0.913 131 K CB 0.992 33.490 32.500 -0.002 0.000 1.062 131 K HN 0.485 nan 8.250 nan 0.000 0.485 132 A N 1.546 124.346 122.820 -0.032 0.000 2.488 132 A HA 0.008 4.327 4.320 -0.002 0.000 0.249 132 A C 0.982 178.562 177.584 -0.007 0.000 1.083 132 A CA 0.123 52.148 52.037 -0.020 0.000 0.768 132 A CB 0.284 19.278 19.000 -0.009 0.000 1.017 132 A HN 0.853 nan 8.150 nan 0.000 0.496 133 K N 1.914 122.321 120.400 0.012 0.000 2.044 133 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 133 K C 0.089 176.717 176.600 0.046 0.000 1.049 133 K CA 0.921 57.224 56.287 0.027 0.000 0.945 133 K CB -0.025 32.502 32.500 0.044 0.000 0.724 133 K HN 0.704 nan 8.250 nan 0.000 0.440 134 I N 3.649 124.283 120.570 0.107 0.000 2.310 134 I HA 0.155 4.324 4.170 -0.002 0.000 0.287 134 I C -0.177 176.089 176.117 0.248 0.000 1.073 134 I CA -0.575 60.852 61.300 0.212 0.000 1.216 134 I CB 0.481 38.656 38.000 0.292 0.000 1.415 134 I HN -0.099 nan 8.210 nan 0.000 0.480 135 V N 5.420 125.370 119.914 0.061 0.000 2.962 135 V HA 0.760 4.879 4.120 -0.002 0.000 0.313 135 V C -2.685 173.069 176.094 -0.567 0.000 1.099 135 V CA -2.133 60.005 62.300 -0.270 0.000 0.971 135 V CB 2.279 33.962 31.823 -0.233 0.000 1.028 135 V HN 0.336 nan 8.190 nan 0.000 0.430 136 P HA 0.332 nan 4.420 nan 0.000 0.275 136 P C 0.717 177.759 177.300 -0.430 0.000 1.266 136 P CA -0.388 62.045 63.100 -1.112 0.000 0.793 136 P CB 1.356 32.254 31.700 -1.337 0.000 1.074 137 L N 0.094 121.182 121.223 -0.225 0.000 2.395 137 L HA -0.048 4.291 4.340 -0.002 0.000 0.218 137 L C 2.730 179.559 176.870 -0.068 0.000 1.130 137 L CA 0.873 55.678 54.840 -0.059 0.000 0.826 137 L CB -0.564 41.516 42.059 0.035 0.000 0.941 137 L HN 0.410 nan 8.230 nan 0.000 0.451 138 R N -0.794 119.631 120.500 -0.124 0.000 2.189 138 R HA -0.067 4.272 4.340 -0.002 0.000 0.223 138 R C 1.656 177.902 176.300 -0.090 0.000 1.092 138 R CA 1.156 57.201 56.100 -0.091 0.000 0.989 138 R CB -0.566 29.678 30.300 -0.094 0.000 0.876 138 R HN 0.176 nan 8.270 nan 0.000 0.457 139 V N 1.338 121.171 119.914 -0.135 0.000 2.492 139 V HA 0.146 4.265 4.120 -0.002 0.000 0.241 139 V C 1.422 177.485 176.094 -0.050 0.000 1.041 139 V CA 0.926 63.163 62.300 -0.105 0.000 1.057 139 V CB -0.195 31.533 31.823 -0.158 0.000 0.711 139 V HN 0.414 nan 8.190 nan 0.000 0.468 140 A N 1.510 124.299 122.820 -0.051 0.000 2.899 140 A HA 0.277 4.596 4.320 -0.002 0.000 0.287 140 A C 1.531 179.186 177.584 0.119 0.000 1.715 140 A CA 0.616 52.690 52.037 0.063 0.000 1.393 140 A CB -0.701 18.299 19.000 0.001 0.000 1.070 140 A HN 0.600 nan 8.150 nan 0.000 0.587 141 T N -1.613 112.990 114.554 0.082 0.000 3.067 141 T HA -0.052 4.297 4.350 -0.002 0.000 0.261 141 T C 0.653 175.378 174.700 0.042 0.000 1.110 141 T CA 0.951 63.081 62.100 0.049 0.000 1.113 141 T CB -0.156 68.722 68.868 0.018 0.000 0.917 141 T HN 0.598 nan 8.240 nan 0.000 0.499 142 D N -0.137 120.293 120.400 0.051 0.000 2.342 142 D HA 0.184 4.823 4.640 -0.002 0.000 0.221 142 D C -0.406 175.761 176.300 -0.222 0.000 1.101 142 D CA -0.690 53.266 54.000 -0.072 0.000 0.837 142 D CB -0.603 40.132 40.800 -0.109 0.000 0.938 142 D HN 0.387 nan 8.370 nan 0.000 0.508 143 F N 1.244 121.161 119.950 -0.056 0.000 2.480 143 F HA 0.508 5.034 4.527 -0.001 0.000 0.329 143 F C 0.514 176.311 175.800 -0.004 0.000 1.091 143 F CA -0.559 57.402 58.000 -0.065 0.000 0.972 143 F CB 2.050 41.010 39.000 -0.067 0.000 1.150 143 F HN -0.127 nan 8.300 nan 0.000 0.467 144 S N 2.207 118.007 115.700 0.167 0.000 2.607 144 S HA 0.702 5.171 4.470 -0.002 0.000 0.273 144 S C -1.015 173.725 174.600 0.234 0.000 1.148 144 S CA -0.981 57.318 58.200 0.165 0.000 0.833 144 S CB 1.461 64.697 63.200 0.060 0.000 1.130 144 S HN 0.437 nan 8.310 nan 0.000 0.470 145 I N 2.023 122.743 120.570 0.249 0.000 2.416 145 I HA 0.437 4.606 4.170 -0.002 0.000 0.288 145 I C 0.959 177.163 176.117 0.144 0.000 1.051 145 I CA -0.420 61.042 61.300 0.271 0.000 1.375 145 I CB 0.907 39.009 38.000 0.171 0.000 1.407 145 I HN 0.915 nan 8.210 nan 0.000 0.516 146 A N 6.412 129.314 122.820 0.136 0.000 2.540 146 A HA 0.076 4.395 4.320 -0.002 0.000 0.239 146 A C 0.349 177.968 177.584 0.059 0.000 1.061 146 A CA -0.347 51.736 52.037 0.077 0.000 0.758 146 A CB -0.021 19.022 19.000 0.073 0.000 0.991 146 A HN 0.644 nan 8.150 nan 0.000 0.502 147 E N 0.746 120.969 120.200 0.038 0.000 2.465 147 E HA 0.292 4.641 4.350 -0.002 0.000 0.260 147 E C 1.312 177.928 176.600 0.028 0.000 0.980 147 E CA 1.553 57.969 56.400 0.027 0.000 0.927 147 E CB 0.569 30.279 29.700 0.017 0.000 0.934 147 E HN 1.308 nan 8.360 nan 0.000 0.459 148 G N 3.978 112.793 108.800 0.024 0.000 2.284 148 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 148 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 148 G C 0.146 175.060 174.900 0.024 0.000 1.009 148 G CA -0.037 45.076 45.100 0.022 0.000 0.625 148 G HN 0.512 nan 8.290 nan 0.000 0.501 149 D N 0.579 120.999 120.400 0.033 0.000 2.329 149 D HA 0.507 5.146 4.640 -0.002 0.000 0.246 149 D C 0.750 177.060 176.300 0.017 0.000 1.111 149 D CA -0.190 53.830 54.000 0.033 0.000 0.941 149 D CB 1.716 42.552 40.800 0.059 0.000 1.169 149 D HN 0.219 nan 8.370 nan 0.000 0.441 150 V N 2.122 122.038 119.914 0.003 0.000 2.439 150 V HA 0.010 4.129 4.120 -0.002 0.000 0.271 150 V C 0.421 176.495 176.094 -0.034 0.000 1.040 150 V CA -0.370 61.922 62.300 -0.013 0.000 1.002 150 V CB 0.849 32.661 31.823 -0.018 0.000 1.000 150 V HN 0.399 nan 8.190 nan 0.000 0.477 151 D N 8.173 128.554 120.400 -0.032 0.000 2.352 151 D HA 0.200 4.839 4.640 -0.002 0.000 0.245 151 D C -1.041 175.223 176.300 -0.059 0.000 1.224 151 D CA -1.892 52.077 54.000 -0.052 0.000 0.879 151 D CB 1.808 42.591 40.800 -0.029 0.000 1.057 151 D HN 0.296 nan 8.370 nan 0.000 0.491 152 P HA -0.022 nan 4.420 nan 0.000 0.224 152 P C 0.110 177.377 177.300 -0.055 0.000 1.157 152 P CA 0.055 63.112 63.100 -0.071 0.000 0.799 152 P CB 0.246 31.889 31.700 -0.094 0.000 0.809 153 R N 0.738 121.203 120.500 -0.058 0.000 2.763 153 R HA 0.170 4.509 4.340 -0.002 0.000 0.348 153 R C 1.294 177.578 176.300 -0.027 0.000 0.826 153 R CA 1.086 57.164 56.100 -0.036 0.000 1.109 153 R CB -1.098 29.182 30.300 -0.032 0.000 0.889 153 R HN 0.361 nan 8.270 nan 0.000 0.402 154 G N 2.205 110.991 108.800 -0.024 0.000 2.231 154 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.206 154 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.206 154 G C 0.206 175.091 174.900 -0.025 0.000 0.996 154 G CA -0.665 44.422 45.100 -0.022 0.000 0.645 154 G HN 0.415 nan 8.290 nan 0.000 0.498 155 L N 2.955 124.161 121.223 -0.028 0.000 2.439 155 L HA 0.378 4.717 4.340 -0.002 0.000 0.269 155 L C -1.393 175.457 176.870 -0.035 0.000 1.179 155 L CA -1.811 53.011 54.840 -0.028 0.000 0.828 155 L CB 0.450 42.492 42.059 -0.028 0.000 1.106 155 L HN 0.027 nan 8.230 nan 0.000 0.467 156 P HA 0.083 nan 4.420 nan 0.000 0.272 156 P C -0.884 176.385 177.300 -0.053 0.000 1.223 156 P CA -0.238 62.834 63.100 -0.046 0.000 0.784 156 P CB 1.148 32.826 31.700 -0.037 0.000 0.923 157 V N 3.284 123.146 119.914 -0.085 0.000 2.328 157 V HA 0.192 4.311 4.120 -0.002 0.000 0.278 157 V C 0.399 176.437 176.094 -0.093 0.000 1.021 157 V CA -0.653 61.590 62.300 -0.096 0.000 0.838 157 V CB 1.502 33.227 31.823 -0.165 0.000 0.999 157 V HN 0.249 nan 8.190 nan 0.000 0.447 158 V N 4.510 124.409 119.914 -0.025 0.000 2.394 158 V HA 0.765 4.884 4.120 -0.002 0.000 0.282 158 V C 0.714 176.849 176.094 0.068 0.000 1.031 158 V CA -0.185 62.119 62.300 0.008 0.000 0.881 158 V CB 1.287 33.119 31.823 0.014 0.000 0.982 158 V HN 0.980 nan 8.190 nan 0.000 0.451 159 A N 4.172 127.054 122.820 0.103 0.000 2.529 159 A HA 0.804 5.123 4.320 -0.002 0.000 0.269 159 A C 1.685 179.347 177.584 0.131 0.000 1.509 159 A CA 0.386 52.538 52.037 0.193 0.000 0.857 159 A CB -0.094 19.075 19.000 0.281 0.000 1.531 159 A HN 1.107 nan 8.150 nan 0.000 0.541 160 A N -0.561 122.336 122.820 0.129 0.000 1.930 160 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 160 A C 1.342 178.965 177.584 0.066 0.000 1.175 160 A CA 2.113 54.202 52.037 0.086 0.000 0.627 160 A CB -0.927 18.117 19.000 0.073 0.000 0.815 160 A HN 0.813 nan 8.150 nan 0.000 0.443 161 D N -2.095 118.346 120.400 0.068 0.000 2.363 161 D HA 0.278 4.917 4.640 -0.002 0.000 0.220 161 D C 1.187 177.513 176.300 0.043 0.000 0.994 161 D CA 0.928 54.959 54.000 0.051 0.000 0.890 161 D CB -0.526 40.304 40.800 0.050 0.000 0.906 161 D HN 0.781 nan 8.370 nan 0.000 0.530 162 G N -0.772 108.056 108.800 0.048 0.000 2.157 162 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.248 162 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.248 162 G C 0.028 174.945 174.900 0.029 0.000 0.979 162 G CA 0.146 45.268 45.100 0.036 0.000 0.650 162 G HN 0.381 nan 8.290 nan 0.000 0.529 163 V N 0.813 120.749 119.914 0.037 0.000 2.439 163 V HA 0.422 4.541 4.120 -0.002 0.000 0.282 163 V C 0.836 176.937 176.094 0.011 0.000 1.039 163 V CA -0.479 61.836 62.300 0.025 0.000 0.913 163 V CB 1.788 33.631 31.823 0.033 0.000 0.983 163 V HN 0.427 nan 8.190 nan 0.000 0.460 164 E N 3.313 123.507 120.200 -0.009 0.000 2.341 164 E HA 0.209 4.558 4.350 -0.002 0.000 0.256 164 E C 0.883 177.443 176.600 -0.067 0.000 1.125 164 E CA 0.340 56.717 56.400 -0.039 0.000 0.939 164 E CB 0.778 30.458 29.700 -0.034 0.000 0.991 164 E HN 0.837 nan 8.360 nan 0.000 0.458 165 A N 3.859 126.598 122.820 -0.136 0.000 2.044 165 A HA 0.360 4.679 4.320 -0.002 0.000 0.213 165 A C 0.928 178.351 177.584 -0.269 0.000 1.169 165 A CA 0.900 52.804 52.037 -0.222 0.000 0.724 165 A CB 0.352 19.090 19.000 -0.438 0.000 0.840 165 A HN 0.716 nan 8.150 nan 0.000 0.463 166 G N -2.522 106.129 108.800 -0.248 0.000 2.427 166 G HA2 0.471 4.430 3.960 -0.002 0.000 0.306 166 G HA3 0.471 4.430 3.960 -0.002 0.000 0.306 166 G C -1.339 173.481 174.900 -0.133 0.000 1.280 166 G CA 0.146 45.135 45.100 -0.185 0.000 0.837 166 G HN 0.189 nan 8.290 nan 0.000 0.482 167 T N 0.379 114.876 114.554 -0.095 0.000 2.881 167 T HA 0.546 4.895 4.350 -0.002 0.000 0.290 167 T C 0.048 174.720 174.700 -0.047 0.000 1.000 167 T CA -0.394 61.668 62.100 -0.063 0.000 0.978 167 T CB 1.798 70.641 68.868 -0.042 0.000 0.997 167 T HN 0.664 nan 8.240 nan 0.000 0.443 168 V N 2.824 122.715 119.914 -0.039 0.000 2.673 168 V HA 0.160 4.279 4.120 -0.002 0.000 0.303 168 V C 1.422 177.513 176.094 -0.005 0.000 1.046 168 V CA 0.482 62.771 62.300 -0.019 0.000 1.126 168 V CB 1.033 32.841 31.823 -0.026 0.000 0.934 168 V HN 1.142 nan 8.190 nan 0.000 0.487 169 T N 1.298 115.865 114.554 0.021 0.000 2.987 169 T HA 0.165 4.514 4.350 -0.002 0.000 0.248 169 T C 0.100 174.824 174.700 0.041 0.000 0.997 169 T CA 0.469 62.586 62.100 0.029 0.000 1.013 169 T CB 0.144 69.034 68.868 0.038 0.000 1.077 169 T HN 0.819 nan 8.240 nan 0.000 0.483 170 D N -0.632 119.815 120.400 0.078 0.000 2.639 170 D HA 0.501 5.140 4.640 -0.002 0.000 0.271 170 D C -1.782 174.599 176.300 0.134 0.000 1.254 170 D CA -0.478 53.570 54.000 0.079 0.000 0.810 170 D CB 1.666 42.512 40.800 0.076 0.000 1.351 170 D HN 0.123 nan 8.370 nan 0.000 0.427 171 L N 0.612 121.880 121.223 0.075 0.000 2.334 171 L HA 0.608 4.947 4.340 -0.002 0.000 0.273 171 L C -0.838 176.197 176.870 0.275 0.000 1.013 171 L CA -0.507 54.393 54.840 0.099 0.000 0.816 171 L CB 1.446 43.322 42.059 -0.305 0.000 1.278 171 L HN 0.280 nan 8.230 nan 0.000 0.431 172 W N 2.470 123.844 121.300 0.124 0.000 2.411 172 W HA 0.659 5.318 4.660 -0.001 0.000 0.317 172 W C -0.503 176.173 176.519 0.262 0.000 1.030 172 W CA -0.728 56.724 57.345 0.178 0.000 1.239 172 W CB 1.581 31.149 29.460 0.180 0.000 1.304 172 W HN 0.130 nan 8.180 nan 0.000 0.437 173 V N 4.700 124.781 119.914 0.278 0.000 2.472 173 V HA 0.345 4.464 4.120 -0.002 0.000 0.290 173 V C -0.481 175.569 176.094 -0.072 0.000 1.037 173 V CA -0.514 61.803 62.300 0.028 0.000 0.908 173 V CB 1.548 33.162 31.823 -0.349 0.000 0.985 173 V HN 0.413 nan 8.190 nan 0.000 0.454 174 D N 5.347 125.723 120.400 -0.040 0.000 2.365 174 D HA 0.234 4.873 4.640 -0.002 0.000 0.237 174 D C 1.086 177.333 176.300 -0.088 0.000 1.190 174 D CA 0.030 54.034 54.000 0.006 0.000 0.867 174 D CB 0.927 41.803 40.800 0.127 0.000 1.050 174 D HN 0.586 nan 8.370 nan 0.000 0.491 175 R N 1.918 122.340 120.500 -0.130 0.000 2.235 175 R HA -0.016 4.323 4.340 -0.002 0.000 0.213 175 R C 1.755 178.143 176.300 0.147 0.000 1.059 175 R CA 0.405 56.470 56.100 -0.059 0.000 0.997 175 R CB 0.244 30.510 30.300 -0.057 0.000 0.884 175 R HN 0.315 nan 8.270 nan 0.000 0.462 176 S N 0.690 116.416 115.700 0.044 0.000 2.406 176 S HA -0.060 4.409 4.470 -0.002 0.000 0.228 176 S C 1.223 175.760 174.600 -0.104 0.000 1.020 176 S CA 1.034 59.233 58.200 -0.002 0.000 0.965 176 S CB 0.152 63.361 63.200 0.014 0.000 0.798 176 S HN 0.391 nan 8.310 nan 0.000 0.488 177 E N -0.647 119.509 120.200 -0.073 0.000 2.539 177 E HA 0.165 4.514 4.350 -0.002 0.000 0.215 177 E C -0.850 175.728 176.600 -0.036 0.000 0.965 177 E CA -0.148 56.190 56.400 -0.103 0.000 1.019 177 E CB 0.279 29.954 29.700 -0.042 0.000 1.059 177 E HN 0.601 nan 8.360 nan 0.000 0.496 178 H N -0.341 118.800 119.070 0.118 0.000 2.750 178 H HA -0.234 4.321 4.556 -0.002 0.000 0.327 178 H C -1.234 174.131 175.328 0.062 0.000 1.199 178 H CA 0.169 56.308 56.048 0.151 0.000 1.149 178 H CB -1.737 28.156 29.762 0.218 0.000 1.543 178 H HN 0.256 nan 8.280 nan 0.000 0.427 179 Y N 0.746 121.003 120.300 -0.072 0.000 2.433 179 Y HA 0.411 4.959 4.550 -0.002 0.000 0.337 179 Y C -1.232 174.596 175.900 -0.121 0.000 1.026 179 Y CA -1.666 56.376 58.100 -0.097 0.000 1.037 179 Y CB 0.837 39.284 38.460 -0.021 0.000 1.245 179 Y HN 0.080 nan 8.280 nan 0.000 0.443 180 F N 5.913 125.603 119.950 -0.433 0.000 2.456 180 F HA 0.426 4.951 4.527 -0.002 0.000 0.358 180 F C 1.165 176.706 175.800 -0.432 0.000 1.095 180 F CA 0.143 57.952 58.000 -0.318 0.000 1.216 180 F CB 1.089 39.949 39.000 -0.233 0.000 1.125 180 F HN 0.596 nan 8.300 nan 0.000 0.549 181 R N 1.787 122.328 120.500 0.069 0.000 2.412 181 R HA 0.182 4.521 4.340 -0.002 0.000 0.212 181 R C -0.834 175.253 176.300 -0.355 0.000 0.878 181 R CA 0.108 56.150 56.100 -0.097 0.000 1.022 181 R CB 0.596 30.924 30.300 0.047 0.000 1.265 181 R HN 0.502 nan 8.270 nan 0.000 0.620 182 Y N 0.151 120.517 120.300 0.110 0.000 2.545 182 Y HA 0.463 5.011 4.550 -0.002 0.000 0.348 182 Y C -0.547 175.374 175.900 0.034 0.000 1.002 182 Y CA -0.879 57.231 58.100 0.017 0.000 1.039 182 Y CB 2.024 40.408 38.460 -0.127 0.000 1.271 182 Y HN -0.226 nan 8.280 nan 0.000 0.467 183 L N 2.345 123.649 121.223 0.135 0.000 2.313 183 L HA 0.441 4.780 4.340 -0.002 0.000 0.283 183 L C -0.433 176.486 176.870 0.082 0.000 1.013 183 L CA -0.617 54.279 54.840 0.093 0.000 0.816 183 L CB 1.809 43.881 42.059 0.022 0.000 1.236 183 L HN 0.620 nan 8.230 nan 0.000 0.419 184 E N 4.752 125.038 120.200 0.142 0.000 2.146 184 E HA 0.513 4.862 4.350 -0.002 0.000 0.282 184 E C -1.347 175.303 176.600 0.084 0.000 0.989 184 E CA -0.674 55.794 56.400 0.114 0.000 0.799 184 E CB 1.221 31.111 29.700 0.317 0.000 1.088 184 E HN 0.476 nan 8.360 nan 0.000 0.397 185 L N 1.668 122.921 121.223 0.049 0.000 2.370 185 L HA 0.629 4.968 4.340 -0.002 0.000 0.266 185 L C -0.357 176.514 176.870 0.002 0.000 1.002 185 L CA -0.984 53.861 54.840 0.009 0.000 0.818 185 L CB 2.008 44.043 42.059 -0.040 0.000 1.325 185 L HN 0.396 nan 8.230 nan 0.000 0.418 186 S N 1.499 117.190 115.700 -0.015 0.000 2.528 186 S HA 0.527 4.995 4.470 -0.002 0.000 0.277 186 S C 0.019 174.588 174.600 -0.051 0.000 1.297 186 S CA -0.706 57.483 58.200 -0.018 0.000 1.052 186 S CB 1.252 64.444 63.200 -0.014 0.000 0.917 186 S HN 0.547 nan 8.310 nan 0.000 0.492 187 V N 3.528 123.422 119.914 -0.033 0.000 2.408 187 V HA 0.466 4.585 4.120 -0.002 0.000 0.267 187 V C 1.014 177.087 176.094 -0.035 0.000 1.047 187 V CA -0.464 61.808 62.300 -0.046 0.000 0.937 187 V CB -0.084 31.750 31.823 0.018 0.000 0.999 187 V HN 1.137 nan 8.190 nan 0.000 0.472 188 A N 4.436 127.224 122.820 -0.053 0.000 2.546 188 A HA 0.482 4.801 4.320 -0.002 0.000 0.243 188 A C 1.586 179.160 177.584 -0.016 0.000 1.063 188 A CA 0.619 52.635 52.037 -0.035 0.000 0.757 188 A CB -0.417 18.558 19.000 -0.042 0.000 0.991 188 A HN 2.139 nan 8.150 nan 0.000 0.503 189 G N 1.458 110.251 108.800 -0.012 0.000 2.168 189 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.263 189 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.263 189 G C 0.644 175.542 174.900 -0.002 0.000 0.977 189 G CA 0.773 45.870 45.100 -0.005 0.000 0.659 189 G HN 1.411 nan 8.290 nan 0.000 0.533 190 S N -0.277 115.422 115.700 -0.002 0.000 2.730 190 S HA 0.576 5.045 4.470 -0.002 0.000 0.244 190 S C 1.390 175.989 174.600 -0.003 0.000 1.022 190 S CA 0.910 59.110 58.200 0.000 0.000 1.014 190 S CB 0.834 64.038 63.200 0.007 0.000 0.963 190 S HN 2.098 nan 8.310 nan 0.000 0.540 191 A N 2.267 125.085 122.820 -0.004 0.000 2.550 191 A HA -0.244 4.074 4.320 -0.002 0.000 0.298 191 A C 0.552 178.134 177.584 -0.003 0.000 1.485 191 A CA 1.549 53.584 52.037 -0.003 0.000 0.780 191 A CB -1.493 17.505 19.000 -0.003 0.000 1.045 191 A HN 0.750 nan 8.150 nan 0.000 0.423 192 R N -1.810 118.689 120.500 -0.003 0.000 2.739 192 R HA 0.769 5.108 4.340 -0.002 0.000 0.271 192 R C -0.299 176.003 176.300 0.003 0.000 1.010 192 R CA -0.242 55.857 56.100 -0.003 0.000 0.897 192 R CB 0.675 30.968 30.300 -0.011 0.000 1.236 192 R HN 0.679 nan 8.270 nan 0.000 0.466 193 T N -1.126 113.432 114.554 0.007 0.000 2.943 193 T HA 0.851 5.200 4.350 -0.002 0.000 0.284 193 T C -0.161 174.540 174.700 0.003 0.000 1.015 193 T CA -0.594 61.516 62.100 0.016 0.000 1.042 193 T CB 1.781 70.674 68.868 0.041 0.000 1.055 193 T HN 0.840 nan 8.240 nan 0.000 0.500 194 A N 1.974 124.808 122.820 0.022 0.000 2.449 194 A HA 0.731 5.050 4.320 -0.002 0.000 0.302 194 A C -0.660 176.934 177.584 0.017 0.000 1.048 194 A CA -1.038 51.016 52.037 0.028 0.000 0.708 194 A CB 1.196 20.279 19.000 0.139 0.000 1.274 194 A HN 0.910 nan 8.150 nan 0.000 0.410 195 L N 2.033 123.219 121.223 -0.061 0.000 2.343 195 L HA 0.657 4.996 4.340 -0.002 0.000 0.275 195 L C -0.361 176.598 176.870 0.148 0.000 1.056 195 L CA -0.504 54.273 54.840 -0.104 0.000 0.804 195 L CB 1.502 43.278 42.059 -0.471 0.000 1.203 195 L HN 0.749 nan 8.230 nan 0.000 0.440 196 I N 3.048 123.703 120.570 0.141 0.000 2.656 196 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 196 I C -2.577 173.556 176.117 0.027 0.000 1.144 196 I CA -2.086 59.160 61.300 -0.090 0.000 1.038 196 I CB 3.299 41.142 38.000 -0.261 0.000 1.244 196 I HN 0.309 nan 8.210 nan 0.000 0.420 197 P HA 0.176 nan 4.420 nan 0.000 0.271 197 P C 0.519 177.742 177.300 -0.129 0.000 1.216 197 P CA -0.075 62.910 63.100 -0.191 0.000 0.776 197 P CB 0.783 32.478 31.700 -0.008 0.000 0.881 198 L N 2.134 123.242 121.223 -0.191 0.000 2.353 198 L HA -0.126 4.213 4.340 -0.002 0.000 0.220 198 L C 2.409 179.195 176.870 -0.139 0.000 1.133 198 L CA 1.643 56.403 54.840 -0.132 0.000 0.798 198 L CB -0.865 41.109 42.059 -0.142 0.000 0.922 198 L HN 0.585 nan 8.230 nan 0.000 0.445 199 G N -0.606 108.058 108.800 -0.227 0.000 2.432 199 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 199 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 199 G C 1.036 175.686 174.900 -0.416 0.000 1.135 199 G CA 0.355 45.243 45.100 -0.354 0.000 0.767 199 G HN 0.338 nan 8.290 nan 0.000 0.550 200 F N 0.358 120.244 119.950 -0.107 0.000 2.692 200 F HA 0.350 4.876 4.527 -0.002 0.000 0.303 200 F C 0.560 176.318 175.800 -0.070 0.000 1.114 200 F CA -1.048 56.895 58.000 -0.095 0.000 1.361 200 F CB -0.006 38.883 39.000 -0.184 0.000 1.063 200 F HN -0.092 nan 8.300 nan 0.000 0.550 201 C N 0.721 120.047 119.300 0.043 0.000 2.316 201 C HA 0.287 4.746 4.460 -0.002 0.000 0.324 201 C C 0.056 175.051 174.990 0.008 0.000 1.226 201 C CA -1.226 57.810 59.018 0.031 0.000 1.450 201 C CB 0.135 27.875 27.740 0.000 0.000 2.123 201 C HN 0.152 nan 8.230 nan 0.000 0.454 202 D N 2.886 123.301 120.400 0.025 0.000 2.402 202 D HA 0.193 4.832 4.640 -0.002 0.000 0.235 202 D C -0.039 176.264 176.300 0.005 0.000 1.226 202 D CA 0.139 54.146 54.000 0.013 0.000 0.918 202 D CB 0.852 41.666 40.800 0.023 0.000 1.043 202 D HN 0.341 nan 8.370 nan 0.000 0.506 203 V N 5.801 125.711 119.914 -0.007 0.000 2.439 203 V HA 0.131 4.250 4.120 -0.002 0.000 0.271 203 V C 0.880 176.969 176.094 -0.008 0.000 1.040 203 V CA -0.082 62.209 62.300 -0.014 0.000 1.002 203 V CB 0.592 32.399 31.823 -0.027 0.000 1.000 203 V HN 0.328 nan 8.190 nan 0.000 0.477 204 K N 3.733 124.129 120.400 -0.008 0.000 2.280 204 K HA 0.499 4.818 4.320 -0.002 0.000 0.234 204 K C 0.803 177.398 176.600 -0.009 0.000 1.028 204 K CA -0.973 55.311 56.287 -0.005 0.000 0.882 204 K CB 1.625 34.125 32.500 -0.001 0.000 1.194 204 K HN 0.287 nan 8.250 nan 0.000 0.458 205 K N 0.899 121.295 120.400 -0.006 0.000 2.155 205 K HA -0.122 4.197 4.320 -0.002 0.000 0.203 205 K C 1.031 177.626 176.600 -0.009 0.000 1.052 205 K CA 1.840 58.123 56.287 -0.007 0.000 0.948 205 K CB 0.248 32.746 32.500 -0.004 0.000 0.728 205 K HN 0.593 nan 8.250 nan 0.000 0.448 206 D N 0.037 120.432 120.400 -0.008 0.000 2.455 206 D HA -0.035 4.604 4.640 -0.002 0.000 0.228 206 D C 0.513 176.806 176.300 -0.011 0.000 1.070 206 D CA 0.249 54.244 54.000 -0.009 0.000 0.881 206 D CB 0.355 41.152 40.800 -0.006 0.000 1.087 206 D HN 0.147 nan 8.370 nan 0.000 0.498 207 K N -0.496 119.898 120.400 -0.010 0.000 2.469 207 K HA 0.523 4.842 4.320 -0.002 0.000 0.268 207 K C -1.321 175.273 176.600 -0.010 0.000 1.027 207 K CA -0.922 55.358 56.287 -0.011 0.000 0.893 207 K CB 1.916 34.411 32.500 -0.007 0.000 1.460 207 K HN -0.219 nan 8.250 nan 0.000 0.449 208 I N 2.181 122.745 120.570 -0.010 0.000 2.406 208 I HA 0.278 4.446 4.170 -0.002 0.000 0.290 208 I C -0.542 175.587 176.117 0.020 0.000 0.999 208 I CA -0.961 60.339 61.300 0.000 0.000 1.124 208 I CB 1.544 39.540 38.000 -0.007 0.000 1.289 208 I HN 0.419 nan 8.210 nan 0.000 0.441 209 V N 7.107 127.041 119.914 0.034 0.000 2.407 209 V HA 0.411 4.530 4.120 -0.002 0.000 0.278 209 V C 0.106 176.255 176.094 0.090 0.000 1.037 209 V CA -0.588 61.745 62.300 0.055 0.000 0.900 209 V CB 2.051 33.901 31.823 0.045 0.000 0.983 209 V HN 0.447 nan 8.190 nan 0.000 0.459 210 V N 4.480 124.474 119.914 0.133 0.000 2.357 210 V HA 0.231 4.350 4.120 -0.002 0.000 0.281 210 V C 0.970 177.171 176.094 0.178 0.000 1.015 210 V CA 0.070 62.485 62.300 0.191 0.000 0.827 210 V CB 1.428 33.442 31.823 0.319 0.000 1.018 210 V HN 1.029 nan 8.190 nan 0.000 0.432 211 T N -0.705 113.935 114.554 0.145 0.000 3.067 211 T HA -0.086 4.263 4.350 -0.002 0.000 0.257 211 T C 1.982 176.745 174.700 0.105 0.000 1.105 211 T CA 0.958 63.126 62.100 0.113 0.000 1.104 211 T CB 0.095 69.016 68.868 0.088 0.000 0.925 211 T HN 0.666 nan 8.240 nan 0.000 0.498 212 S N 2.459 118.238 115.700 0.132 0.000 2.382 212 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 212 S C 0.898 175.493 174.600 -0.008 0.000 1.027 212 S CA 0.399 58.650 58.200 0.084 0.000 0.991 212 S CB -0.950 62.309 63.200 0.097 0.000 0.823 212 S HN 0.860 nan 8.310 nan 0.000 0.469 213 I N -1.841 118.723 120.570 -0.009 0.000 2.689 213 I HA 0.607 4.776 4.170 -0.002 0.000 0.299 213 I C -0.444 175.684 176.117 0.019 0.000 1.059 213 I CA -1.430 59.818 61.300 -0.087 0.000 1.055 213 I CB 1.599 39.426 38.000 -0.288 0.000 1.243 213 I HN 0.010 nan 8.210 nan 0.000 0.425 214 L N 2.869 124.104 121.223 0.019 0.000 2.476 214 L HA 0.176 4.515 4.340 -0.002 0.000 0.255 214 L C 1.823 178.806 176.870 0.187 0.000 1.218 214 L CA 0.204 55.097 54.840 0.089 0.000 0.819 214 L CB 1.356 43.447 42.059 0.053 0.000 1.119 214 L HN 1.000 nan 8.230 nan 0.000 0.485 215 S N -0.780 115.042 115.700 0.202 0.000 2.382 215 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 215 S C 1.424 176.171 174.600 0.245 0.000 1.027 215 S CA 0.934 59.286 58.200 0.255 0.000 0.991 215 S CB -0.189 63.089 63.200 0.131 0.000 0.823 215 S HN 0.643 nan 8.310 nan 0.000 0.469 216 E N 1.503 121.792 120.200 0.148 0.000 2.208 216 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 216 E C 2.183 178.853 176.600 0.116 0.000 0.988 216 E CA 0.834 57.300 56.400 0.110 0.000 0.828 216 E CB -0.345 29.393 29.700 0.064 0.000 0.763 216 E HN 0.742 nan 8.360 nan 0.000 0.478 217 Q N -0.748 119.116 119.800 0.105 0.000 2.297 217 Q HA -0.024 4.315 4.340 -0.002 0.000 0.204 217 Q C 1.756 177.800 176.000 0.073 0.000 0.962 217 Q CA 0.458 56.300 55.803 0.066 0.000 0.879 217 Q CB -0.152 28.573 28.738 -0.021 0.000 0.947 217 Q HN 0.218 nan 8.270 nan 0.000 0.462 218 F N 0.685 120.667 119.950 0.054 0.000 2.154 218 F HA -0.288 4.239 4.527 -0.001 0.000 0.301 218 F C 2.287 178.050 175.800 -0.061 0.000 1.087 218 F CA 1.086 59.092 58.000 0.010 0.000 1.274 218 F CB -0.259 38.764 39.000 0.038 0.000 1.009 218 F HN 0.118 nan 8.300 nan 0.000 0.485 219 A N -0.322 122.581 122.820 0.138 0.000 2.024 219 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 219 A C 1.694 179.251 177.584 -0.044 0.000 1.164 219 A CA 2.052 54.114 52.037 0.042 0.000 0.643 219 A CB -0.866 18.158 19.000 0.040 0.000 0.806 219 A HN 0.500 nan 8.150 nan 0.000 0.451 220 N N -0.855 117.801 118.700 -0.075 0.000 2.322 220 N HA 0.201 4.940 4.740 -0.002 0.000 0.194 220 N C -0.478 174.714 175.510 -0.529 0.000 1.126 220 N CA -0.277 52.684 53.050 -0.147 0.000 0.845 220 N CB 0.438 38.937 38.487 0.020 0.000 0.976 220 N HN 0.193 nan 8.380 nan 0.000 0.475 221 V N 2.785 122.250 119.914 -0.748 0.000 2.617 221 V HA 0.019 4.138 4.120 -0.002 0.000 0.304 221 V C -1.841 173.878 176.094 -0.625 0.000 1.040 221 V CA -1.055 60.565 62.300 -1.133 0.000 1.149 221 V CB 0.333 31.763 31.823 -0.654 0.000 0.914 221 V HN 0.102 nan 8.190 nan 0.000 0.487 222 P HA 0.053 nan 4.420 nan 0.000 0.263 222 P C -0.242 176.913 177.300 -0.243 0.000 1.175 222 P CA 0.460 63.368 63.100 -0.320 0.000 0.761 222 P CB 0.346 31.880 31.700 -0.277 0.000 0.794 223 R N 2.228 122.620 120.500 -0.181 0.000 2.500 223 R HA 0.485 4.824 4.340 -0.002 0.000 0.277 223 R C -0.024 176.197 176.300 -0.132 0.000 1.026 223 R CA -0.862 55.155 56.100 -0.139 0.000 1.058 223 R CB 0.569 30.809 30.300 -0.100 0.000 1.078 223 R HN 0.429 nan 8.270 nan 0.000 0.509 224 L N 1.923 123.076 121.223 -0.116 0.000 2.325 224 L HA 0.179 4.518 4.340 -0.002 0.000 0.279 224 L C 1.316 178.153 176.870 -0.055 0.000 1.054 224 L CA -0.496 54.283 54.840 -0.101 0.000 0.804 224 L CB 1.452 43.444 42.059 -0.111 0.000 1.200 224 L HN 0.613 nan 8.230 nan 0.000 0.436 225 Q N 1.034 120.807 119.800 -0.045 0.000 2.119 225 Q HA -0.025 4.314 4.340 -0.002 0.000 0.201 225 Q C 0.050 176.048 176.000 -0.004 0.000 0.972 225 Q CA 1.171 56.960 55.803 -0.024 0.000 0.847 225 Q CB 0.366 29.091 28.738 -0.022 0.000 0.903 225 Q HN 0.681 nan 8.270 nan 0.000 0.433 226 S N -1.165 114.543 115.700 0.013 0.000 2.542 226 S HA 0.388 4.857 4.470 -0.002 0.000 0.293 226 S C 0.031 174.680 174.600 0.081 0.000 1.089 226 S CA -0.806 57.417 58.200 0.037 0.000 0.961 226 S CB 1.787 65.011 63.200 0.039 0.000 1.062 226 S HN 0.260 nan 8.310 nan 0.000 0.483 227 R N 0.782 121.333 120.500 0.085 0.000 2.115 227 R HA -0.013 4.326 4.340 -0.002 0.000 0.226 227 R C -0.297 176.136 176.300 0.221 0.000 1.100 227 R CA 1.286 57.467 56.100 0.135 0.000 0.980 227 R CB 0.056 30.404 30.300 0.080 0.000 0.875 227 R HN 0.528 nan 8.270 nan 0.000 0.445 228 D N 0.109 120.578 120.400 0.114 0.000 2.402 228 D HA 0.043 4.682 4.640 -0.002 0.000 0.216 228 D C -0.317 175.991 176.300 0.013 0.000 1.128 228 D CA 0.203 54.191 54.000 -0.021 0.000 0.833 228 D CB 0.667 41.418 40.800 -0.081 0.000 0.971 228 D HN 0.423 nan 8.370 nan 0.000 0.503 229 Q N -0.512 119.414 119.800 0.210 0.000 2.534 229 Q HA 0.577 4.916 4.340 -0.002 0.000 0.290 229 Q C -1.432 174.704 176.000 0.227 0.000 0.991 229 Q CA -0.935 55.003 55.803 0.225 0.000 0.783 229 Q CB 2.337 31.128 28.738 0.088 0.000 1.470 229 Q HN 0.010 nan 8.270 nan 0.000 0.406 230 I N 1.752 122.419 120.570 0.161 0.000 2.571 230 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 230 I C -0.554 175.567 176.117 0.007 0.000 1.115 230 I CA -0.470 60.840 61.300 0.016 0.000 1.045 230 I CB 2.423 40.338 38.000 -0.141 0.000 1.238 230 I HN 0.966 nan 8.210 nan 0.000 0.424 231 T N 3.909 118.452 114.554 -0.019 0.000 2.849 231 T HA 0.314 4.663 4.350 -0.002 0.000 0.284 231 T C 1.344 176.044 174.700 -0.000 0.000 1.004 231 T CA -0.557 61.541 62.100 -0.003 0.000 1.021 231 T CB 1.210 70.073 68.868 -0.008 0.000 1.013 231 T HN 0.607 nan 8.240 nan 0.000 0.527 232 L N 0.175 121.412 121.223 0.023 0.000 2.042 232 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 232 L C 3.255 180.148 176.870 0.038 0.000 1.076 232 L CA 1.557 56.422 54.840 0.041 0.000 0.749 232 L CB -0.482 41.607 42.059 0.049 0.000 0.893 232 L HN 0.774 nan 8.230 nan 0.000 0.432 233 R N 0.175 120.690 120.500 0.024 0.000 2.075 233 R HA -0.177 4.162 4.340 -0.002 0.000 0.232 233 R C 2.146 178.398 176.300 -0.081 0.000 1.126 233 R CA 1.498 57.607 56.100 0.014 0.000 0.963 233 R CB -0.027 30.286 30.300 0.022 0.000 0.858 233 R HN 0.390 nan 8.270 nan 0.000 0.435 234 E N 0.199 120.341 120.200 -0.097 0.000 2.051 234 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 234 E C 1.868 178.394 176.600 -0.124 0.000 0.991 234 E CA 1.473 57.785 56.400 -0.147 0.000 0.799 234 E CB 0.016 29.629 29.700 -0.145 0.000 0.748 234 E HN 0.433 nan 8.360 nan 0.000 0.449 235 E N 0.504 120.663 120.200 -0.069 0.000 2.160 235 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 235 E C 1.442 178.113 176.600 0.117 0.000 0.991 235 E CA 1.192 57.602 56.400 0.017 0.000 0.810 235 E CB -0.010 29.751 29.700 0.101 0.000 0.742 235 E HN 0.232 nan 8.360 nan 0.000 0.466 236 D N 0.319 120.767 120.400 0.081 0.000 2.110 236 D HA -0.062 4.577 4.640 -0.002 0.000 0.202 236 D C 1.721 178.083 176.300 0.104 0.000 0.975 236 D CA 0.883 54.961 54.000 0.130 0.000 0.839 236 D CB 0.054 40.955 40.800 0.169 0.000 0.996 236 D HN -0.026 nan 8.370 nan 0.000 0.464 237 K N 0.188 120.549 120.400 -0.065 0.000 2.059 237 K HA -0.143 4.175 4.320 -0.002 0.000 0.212 237 K C 2.047 178.640 176.600 -0.012 0.000 1.050 237 K CA 0.981 57.169 56.287 -0.165 0.000 0.927 237 K CB -0.255 31.999 32.500 -0.411 0.000 0.714 237 K HN 0.026 nan 8.250 nan 0.000 0.447 238 V N 0.768 120.683 119.914 0.001 0.000 2.244 238 V HA -0.247 3.872 4.120 -0.002 0.000 0.244 238 V C 2.219 178.500 176.094 0.311 0.000 1.042 238 V CA 1.930 64.287 62.300 0.095 0.000 1.006 238 V CB -0.471 31.387 31.823 0.058 0.000 0.641 238 V HN 0.270 nan 8.190 nan 0.000 0.446 239 S N 0.259 116.163 115.700 0.340 0.000 2.365 239 S HA -0.247 4.222 4.470 -0.002 0.000 0.225 239 S C 2.227 177.044 174.600 0.361 0.000 1.039 239 S CA 1.649 60.102 58.200 0.420 0.000 1.033 239 S CB -0.659 62.749 63.200 0.346 0.000 0.887 239 S HN 0.656 nan 8.310 nan 0.000 0.447 240 A N 0.513 123.486 122.820 0.256 0.000 1.908 240 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 240 A C 1.906 179.558 177.584 0.112 0.000 1.181 240 A CA 1.874 54.029 52.037 0.196 0.000 0.627 240 A CB -1.139 17.982 19.000 0.203 0.000 0.818 240 A HN 0.586 nan 8.150 nan 0.000 0.445 241 Y N -0.638 119.627 120.300 -0.058 0.000 2.069 241 Y HA -0.362 4.187 4.550 -0.002 0.000 0.278 241 Y C 2.235 177.900 175.900 -0.391 0.000 1.175 241 Y CA 2.476 60.423 58.100 -0.255 0.000 1.134 241 Y CB -0.536 37.668 38.460 -0.427 0.000 0.965 241 Y HN 0.436 nan 8.280 nan 0.000 0.498 242 Y N -0.975 119.150 120.300 -0.291 0.000 2.242 242 Y HA -0.119 4.430 4.550 -0.001 0.000 0.291 242 Y C 2.594 178.108 175.900 -0.644 0.000 1.137 242 Y CA 0.965 58.647 58.100 -0.698 0.000 1.181 242 Y CB -0.970 36.654 38.460 -1.395 0.000 0.989 242 Y HN 0.198 nan 8.280 nan 0.000 0.527 243 A N 0.282 122.960 122.820 -0.237 0.000 1.972 243 A HA -0.088 4.230 4.320 -0.002 0.000 0.219 243 A C 2.533 180.104 177.584 -0.022 0.000 1.169 243 A CA 1.602 53.693 52.037 0.090 0.000 0.635 243 A CB -1.448 17.727 19.000 0.293 0.000 0.810 243 A HN 0.474 nan 8.150 nan 0.000 0.446 244 G N -0.505 108.241 108.800 -0.090 0.000 2.432 244 G HA2 0.026 3.985 3.960 -0.002 0.000 0.219 244 G HA3 0.026 3.985 3.960 -0.002 0.000 0.219 244 G C 1.447 176.271 174.900 -0.127 0.000 1.135 244 G CA 1.163 46.211 45.100 -0.087 0.000 0.767 244 G HN 0.682 nan 8.290 nan 0.000 0.550 245 G N 0.907 109.576 108.800 -0.217 0.000 2.432 245 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.219 245 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.219 245 G C 1.671 176.508 174.900 -0.106 0.000 1.135 245 G CA 0.413 45.403 45.100 -0.183 0.000 0.767 245 G HN 0.437 nan 8.290 nan 0.000 0.550 246 L N -0.768 120.406 121.223 -0.081 0.000 2.450 246 L HA 0.054 4.393 4.340 -0.002 0.000 0.224 246 L C 2.321 179.127 176.870 -0.108 0.000 1.149 246 L CA 0.326 55.140 54.840 -0.043 0.000 0.816 246 L CB -0.051 42.022 42.059 0.023 0.000 0.932 246 L HN 0.234 nan 8.230 nan 0.000 0.449 247 L N -2.924 118.166 121.223 -0.222 0.000 2.803 247 L HA 0.096 4.435 4.340 -0.002 0.000 0.246 247 L C 0.920 177.575 176.870 -0.360 0.000 1.100 247 L CA 0.620 55.236 54.840 -0.373 0.000 0.919 247 L CB 0.384 42.063 42.059 -0.634 0.000 1.285 247 L HN -0.001 nan 8.230 nan 0.000 0.522 248 Y N -1.494 118.758 120.300 -0.081 0.000 2.500 248 Y HA 0.503 5.052 4.550 -0.001 0.000 0.246 248 Y C 1.854 177.693 175.900 -0.100 0.000 1.146 248 Y CA -0.332 57.711 58.100 -0.094 0.000 1.230 248 Y CB -0.603 37.783 38.460 -0.123 0.000 1.214 248 Y HN 0.107 nan 8.280 nan 0.000 0.526 249 A N 0.422 123.259 122.820 0.029 0.000 1.827 249 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 249 A C 1.577 179.169 177.584 0.014 0.000 1.212 249 A CA 1.991 54.025 52.037 -0.005 0.000 0.624 249 A CB -1.241 17.749 19.000 -0.017 0.000 0.853 249 A HN 0.315 nan 8.150 nan 0.000 0.450 250 T N -3.632 110.933 114.554 0.019 0.000 2.881 250 T HA 0.491 4.840 4.350 -0.002 0.000 0.278 250 T C -2.080 172.640 174.700 0.034 0.000 0.982 250 T CA -1.188 60.925 62.100 0.022 0.000 0.989 250 T CB 0.907 69.785 68.868 0.017 0.000 1.058 250 T HN 0.082 nan 8.240 nan 0.000 0.529 251 P HA 0.082 nan 4.420 nan 0.000 0.233 251 P C 1.081 178.400 177.300 0.031 0.000 1.167 251 P CA 0.558 63.680 63.100 0.037 0.000 0.770 251 P CB 0.094 31.808 31.700 0.023 0.000 0.837 252 E N -0.132 120.080 120.200 0.021 0.000 2.158 252 E HA -0.045 4.304 4.350 -0.002 0.000 0.191 252 E C 1.694 178.297 176.600 0.006 0.000 0.982 252 E CA 0.479 56.887 56.400 0.013 0.000 0.823 252 E CB -0.205 29.501 29.700 0.010 0.000 0.766 252 E HN 0.282 nan 8.360 nan 0.000 0.468 253 R N 0.228 120.730 120.500 0.003 0.000 2.357 253 R HA 0.020 4.359 4.340 -0.002 0.000 0.202 253 R C 1.550 177.822 176.300 -0.047 0.000 1.047 253 R CA 0.488 56.576 56.100 -0.021 0.000 1.034 253 R CB 0.118 30.401 30.300 -0.028 0.000 0.875 253 R HN 0.070 nan 8.270 nan 0.000 0.473 254 A N 0.231 123.038 122.820 -0.021 0.000 2.055 254 A HA 0.082 4.401 4.320 -0.002 0.000 0.205 254 A C 0.613 178.189 177.584 -0.014 0.000 1.235 254 A CA -0.013 52.006 52.037 -0.030 0.000 0.822 254 A CB 0.363 19.380 19.000 0.029 0.000 0.903 254 A HN 0.052 nan 8.150 nan 0.000 0.473 255 E N 0.921 121.121 120.200 -0.001 0.000 2.421 255 E HA 0.269 4.618 4.350 -0.002 0.000 0.253 255 E C -0.108 176.490 176.600 -0.005 0.000 1.277 255 E CA -0.060 56.341 56.400 0.001 0.000 0.968 255 E CB 0.134 29.838 29.700 0.006 0.000 1.040 255 E HN 0.217 nan 8.360 nan 0.000 0.512 256 S N 0.240 115.939 115.700 -0.002 0.000 2.593 256 S HA 0.089 4.558 4.470 -0.002 0.000 0.269 256 S C 1.554 176.153 174.600 -0.003 0.000 1.334 256 S CA -0.421 57.777 58.200 -0.003 0.000 1.015 256 S CB 0.365 63.564 63.200 -0.002 0.000 0.912 256 S HN 0.341 nan 8.310 nan 0.000 0.541 257 L N 0.606 121.828 121.223 -0.003 0.000 2.209 257 L HA 0.179 4.518 4.340 -0.002 0.000 0.207 257 L C 0.133 177.003 176.870 0.000 0.000 1.094 257 L CA 0.884 55.723 54.840 -0.002 0.000 0.790 257 L CB -0.291 41.767 42.059 -0.002 0.000 0.932 257 L HN 0.460 nan 8.230 nan 0.000 0.447 258 L N 0.000 121.223 121.223 -0.000 0.000 2.949 258 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 258 L CA 0.000 54.840 54.840 0.001 0.000 0.813 258 L CB 0.000 42.059 42.059 0.001 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502