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 1uij_1_C DATA FIRST_RESID 6 DATA SEQUENCE DENNPFYFRS SNSFQTLFEN QNGRIRLLQR FNKRSPQLEN LRDYRIVQFQ DATA SEQUENCE SKPNTILLPH HADADFLLFV LSGRAILTLV NNDDRDSYNL HPGDAQRIPA DATA SEQUENCE GTTYYLVNPH DHQNLKMIWL AIPVNKPGRY DDFFLSSTQA QQSYLQGFSH DATA SEQUENCE NILETSFHSE FEEINRVLFG XXXXXXXQEG VIVELDEPFN LRSRNPIYSN DATA SEQUENCE NFGKFFEITP EKNPQLRDLD IFLSSVDINE GALLLPHFNS KAIVILVINE DATA SEQUENCE GDANIELVGI KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPLEVQ DATA SEQUENCE RYRAELSEDD VFVIPAAYPF VVNATSNLNF LAFGINAENN QRNFLAGEKD DATA SEQUENCE NVVRQIERQV QELAFPGSAQ DVERLLKKQR ESYFVDA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.351 176.300 0.085 0.000 2.045 6 D CA 0.000 54.006 54.000 0.010 0.000 0.868 6 D CB 0.000 40.801 40.800 0.002 0.000 0.688 7 E N 0.247 120.539 120.200 0.154 0.000 2.439 7 E HA -0.287 4.062 4.350 -0.001 0.000 0.243 7 E C 0.138 176.759 176.600 0.035 0.000 1.402 7 E CA 1.189 57.644 56.400 0.092 0.000 0.702 7 E CB -1.041 28.703 29.700 0.074 0.000 1.229 7 E HN 0.537 nan 8.360 nan 0.000 0.397 8 N N -0.715 118.010 118.700 0.042 0.000 1.997 8 N HA -0.001 4.738 4.740 -0.001 0.000 0.225 8 N C -0.454 175.091 175.510 0.058 0.000 1.383 8 N CA -0.086 52.982 53.050 0.031 0.000 0.770 8 N CB 0.455 38.969 38.487 0.046 0.000 1.178 8 N HN 0.063 nan 8.380 nan 0.000 0.515 9 N N 1.998 120.728 118.700 0.051 0.000 2.707 9 N HA 0.219 4.958 4.740 -0.001 0.000 0.235 9 N C -1.911 173.452 175.510 -0.244 0.000 1.028 9 N CA -2.035 51.057 53.050 0.070 0.000 0.906 9 N CB 1.087 39.701 38.487 0.212 0.000 1.131 9 N HN 0.025 nan 8.380 nan 0.000 0.509 10 P HA -0.161 nan 4.420 nan 0.000 0.225 10 P C 0.063 176.766 177.300 -0.995 0.000 1.141 10 P CA 1.060 63.706 63.100 -0.757 0.000 0.774 10 P CB -0.060 31.137 31.700 -0.839 0.000 0.760 11 F N -2.742 116.881 119.950 -0.545 0.000 2.695 11 F HA 0.233 4.759 4.527 -0.001 0.000 0.303 11 F C 1.131 176.408 175.800 -0.873 0.000 1.091 11 F CA -0.725 56.860 58.000 -0.692 0.000 1.300 11 F CB -0.492 37.987 39.000 -0.869 0.000 1.071 11 F HN -0.147 nan 8.300 nan 0.000 0.578 12 Y N 0.368 120.244 120.300 -0.706 0.000 2.328 12 Y HA 0.506 5.055 4.550 -0.001 0.000 0.337 12 Y C -1.298 174.239 175.900 -0.606 0.000 1.008 12 Y CA -1.165 56.691 58.100 -0.408 0.000 1.129 12 Y CB 0.525 38.938 38.460 -0.079 0.000 1.185 12 Y HN -0.123 nan 8.280 nan 0.000 0.476 13 F N 6.343 125.978 119.950 -0.524 0.000 2.532 13 F HA 0.403 4.929 4.527 -0.001 0.000 0.365 13 F C -0.181 175.298 175.800 -0.534 0.000 1.112 13 F CA -0.763 56.963 58.000 -0.458 0.000 1.082 13 F CB 1.126 39.968 39.000 -0.263 0.000 1.319 13 F HN 0.435 nan 8.300 nan 0.000 0.457 14 R N 1.764 121.968 120.500 -0.494 0.000 2.254 14 R HA 0.401 4.741 4.340 -0.001 0.000 0.318 14 R C -0.022 176.356 176.300 0.131 0.000 1.031 14 R CA -0.357 55.617 56.100 -0.210 0.000 0.905 14 R CB 0.871 31.084 30.300 -0.146 0.000 1.050 14 R HN 0.604 nan 8.270 nan 0.000 0.456 15 S N 2.843 118.695 115.700 0.253 0.000 2.962 15 S HA 0.086 4.555 4.470 -0.001 0.000 0.320 15 S C 0.538 175.210 174.600 0.120 0.000 1.186 15 S CA 0.153 58.511 58.200 0.264 0.000 1.180 15 S CB 0.660 63.869 63.200 0.014 0.000 1.491 15 S HN 0.809 nan 8.310 nan 0.000 0.556 16 S N 3.007 118.796 115.700 0.149 0.000 2.453 16 S HA -0.031 4.438 4.470 -0.001 0.000 0.185 16 S C 0.279 174.931 174.600 0.086 0.000 0.794 16 S CA 0.424 58.675 58.200 0.085 0.000 1.376 16 S CB -0.821 62.426 63.200 0.078 0.000 0.954 16 S HN 0.770 nan 8.310 nan 0.000 0.339 17 N N 0.466 119.223 118.700 0.095 0.000 2.167 17 N HA 0.430 5.169 4.740 -0.001 0.000 0.234 17 N C 0.528 176.075 175.510 0.063 0.000 1.312 17 N CA 0.476 53.565 53.050 0.065 0.000 0.861 17 N CB 0.487 38.997 38.487 0.039 0.000 1.217 17 N HN 0.146 nan 8.380 nan 0.000 0.504 18 S N -0.553 115.215 115.700 0.114 0.000 2.502 18 S HA 0.368 4.838 4.470 -0.001 0.000 0.228 18 S C 0.105 174.686 174.600 -0.032 0.000 1.061 18 S CA -0.072 58.157 58.200 0.049 0.000 0.935 18 S CB 0.102 63.327 63.200 0.042 0.000 0.809 18 S HN 0.164 nan 8.310 nan 0.000 0.510 19 F N 1.879 121.820 119.950 -0.014 0.000 2.251 19 F HA 0.563 5.089 4.527 -0.001 0.000 0.302 19 F C 0.529 176.306 175.800 -0.038 0.000 1.143 19 F CA -0.695 57.285 58.000 -0.034 0.000 1.104 19 F CB 0.334 39.319 39.000 -0.025 0.000 1.516 19 F HN -0.023 nan 8.300 nan 0.000 0.511 20 Q N 0.231 120.158 119.800 0.211 0.000 2.313 20 Q HA 0.246 4.585 4.340 -0.001 0.000 0.255 20 Q C -1.487 174.545 176.000 0.054 0.000 0.944 20 Q CA -0.697 55.151 55.803 0.074 0.000 0.881 20 Q CB 1.565 30.307 28.738 0.006 0.000 1.375 20 Q HN 0.769 nan 8.270 nan 0.000 0.422 21 T N 1.543 116.104 114.554 0.011 0.000 2.867 21 T HA 0.122 4.471 4.350 -0.001 0.000 0.297 21 T C 0.806 175.452 174.700 -0.092 0.000 0.989 21 T CA -0.414 61.673 62.100 -0.021 0.000 1.159 21 T CB 0.687 69.537 68.868 -0.030 0.000 0.928 21 T HN 0.551 nan 8.240 nan 0.000 0.538 22 L N 1.778 122.937 121.223 -0.107 0.000 2.168 22 L HA 0.476 4.815 4.340 -0.001 0.000 0.203 22 L C -0.191 176.250 176.870 -0.715 0.000 1.078 22 L CA 1.297 55.929 54.840 -0.347 0.000 0.780 22 L CB -0.302 41.667 42.059 -0.150 0.000 0.939 22 L HN 0.755 nan 8.230 nan 0.000 0.451 23 F N -2.061 117.891 119.950 0.004 0.000 2.668 23 F HA 0.521 5.047 4.527 -0.001 0.000 0.309 23 F C -0.394 175.387 175.800 -0.032 0.000 1.117 23 F CA -1.174 56.809 58.000 -0.028 0.000 0.951 23 F CB 1.559 40.538 39.000 -0.034 0.000 1.323 23 F HN -0.306 nan 8.300 nan 0.000 0.451 24 E N 2.062 122.355 120.200 0.155 0.000 2.388 24 E HA 0.388 4.737 4.350 -0.001 0.000 0.289 24 E C -2.013 174.604 176.600 0.029 0.000 0.944 24 E CA -0.658 55.776 56.400 0.056 0.000 0.792 24 E CB 2.038 31.746 29.700 0.014 0.000 1.239 24 E HN 0.738 nan 8.360 nan 0.000 0.412 25 N N 2.407 121.108 118.700 0.001 0.000 3.185 25 N HA -0.063 4.676 4.740 -0.001 0.000 0.238 25 N C 0.569 176.064 175.510 -0.024 0.000 1.451 25 N CA 0.084 53.127 53.050 -0.012 0.000 0.888 25 N CB 0.793 39.270 38.487 -0.017 0.000 1.413 25 N HN 0.621 nan 8.380 nan 0.000 0.511 26 Q N 0.679 120.465 119.800 -0.023 0.000 2.268 26 Q HA -0.228 4.111 4.340 -0.001 0.000 0.213 26 Q C 0.220 176.204 176.000 -0.027 0.000 0.995 26 Q CA 2.378 58.167 55.803 -0.023 0.000 0.901 26 Q CB -0.724 28.003 28.738 -0.018 0.000 0.921 26 Q HN 0.695 nan 8.270 nan 0.000 0.421 27 N N 0.220 118.903 118.700 -0.028 0.000 2.353 27 N HA 0.224 4.964 4.740 -0.001 0.000 0.185 27 N C 0.237 175.711 175.510 -0.060 0.000 1.098 27 N CA 0.087 53.119 53.050 -0.030 0.000 0.872 27 N CB 0.851 39.330 38.487 -0.013 0.000 0.970 27 N HN 0.417 nan 8.380 nan 0.000 0.467 28 G N 0.285 109.038 108.800 -0.079 0.000 2.324 28 G HA2 0.247 4.206 3.960 -0.001 0.000 0.293 28 G HA3 0.247 4.206 3.960 -0.001 0.000 0.293 28 G C -1.944 172.882 174.900 -0.124 0.000 1.297 28 G CA -0.871 44.136 45.100 -0.154 0.000 0.853 28 G HN 0.037 nan 8.290 nan 0.000 0.535 29 R N -0.911 119.472 120.500 -0.195 0.000 2.707 29 R HA 0.724 5.063 4.340 -0.001 0.000 0.272 29 R C -1.592 174.669 176.300 -0.064 0.000 1.011 29 R CA -0.894 55.150 56.100 -0.093 0.000 0.893 29 R CB 1.749 31.985 30.300 -0.107 0.000 1.233 29 R HN 0.478 nan 8.270 nan 0.000 0.464 30 I N 3.872 124.493 120.570 0.085 0.000 2.476 30 I HA 0.405 4.574 4.170 -0.001 0.000 0.281 30 I C -0.425 175.755 176.117 0.106 0.000 1.040 30 I CA -0.603 60.795 61.300 0.163 0.000 1.094 30 I CB 1.751 39.978 38.000 0.378 0.000 1.219 30 I HN 0.414 nan 8.210 nan 0.000 0.450 31 R N 5.618 126.154 120.500 0.060 0.000 2.532 31 R HA 0.608 4.947 4.340 -0.001 0.000 0.295 31 R C -1.093 175.370 176.300 0.272 0.000 0.968 31 R CA -0.919 55.256 56.100 0.126 0.000 0.916 31 R CB 2.559 32.860 30.300 0.002 0.000 1.124 31 R HN 0.383 nan 8.270 nan 0.000 0.463 32 L N 5.126 126.502 121.223 0.256 0.000 2.316 32 L HA 0.287 4.627 4.340 -0.001 0.000 0.280 32 L C -0.887 176.010 176.870 0.044 0.000 1.006 32 L CA -0.967 53.985 54.840 0.186 0.000 0.836 32 L CB 1.336 43.463 42.059 0.114 0.000 1.221 32 L HN 0.514 nan 8.230 nan 0.000 0.418 33 L N 5.072 126.192 121.223 -0.172 0.000 2.506 33 L HA 0.079 4.419 4.340 -0.001 0.000 0.281 33 L C 0.544 177.112 176.870 -0.504 0.000 1.228 33 L CA 0.419 54.854 54.840 -0.675 0.000 0.850 33 L CB 0.713 42.238 42.059 -0.890 0.000 1.110 33 L HN 0.781 nan 8.230 nan 0.000 0.496 34 Q N 3.814 123.312 119.800 -0.504 0.000 2.432 34 Q HA 0.168 4.507 4.340 -0.001 0.000 0.264 34 Q C -0.530 175.169 176.000 -0.502 0.000 1.035 34 Q CA -0.254 55.342 55.803 -0.345 0.000 0.908 34 Q CB 0.186 28.816 28.738 -0.179 0.000 1.280 34 Q HN 0.552 nan 8.270 nan 0.000 0.455 35 R N 1.395 121.709 120.500 -0.309 0.000 2.458 35 R HA -0.004 4.336 4.340 -0.001 0.000 0.303 35 R C 0.189 176.345 176.300 -0.240 0.000 1.013 35 R CA -0.094 55.834 56.100 -0.285 0.000 1.026 35 R CB 0.106 30.342 30.300 -0.107 0.000 0.948 35 R HN 0.647 nan 8.270 nan 0.000 0.417 36 F N 2.027 121.901 119.950 -0.126 0.000 2.120 36 F HA -0.312 4.214 4.527 -0.001 0.000 0.300 36 F C 2.037 177.847 175.800 0.017 0.000 1.095 36 F CA 2.195 60.156 58.000 -0.065 0.000 1.249 36 F CB -0.509 38.444 39.000 -0.079 0.000 0.995 36 F HN 0.684 nan 8.300 nan 0.000 0.480 37 N N -0.341 118.461 118.700 0.171 0.000 2.207 37 N HA -0.112 4.627 4.740 -0.001 0.000 0.182 37 N C 1.560 177.094 175.510 0.041 0.000 1.020 37 N CA 0.700 53.805 53.050 0.092 0.000 0.858 37 N CB -0.336 38.193 38.487 0.070 0.000 0.991 37 N HN -0.067 nan 8.380 nan 0.000 0.427 38 K N 0.486 120.898 120.400 0.021 0.000 2.209 38 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 38 K C 1.912 178.511 176.600 -0.001 0.000 1.048 38 K CA 0.492 56.779 56.287 -0.001 0.000 0.940 38 K CB -0.229 32.262 32.500 -0.016 0.000 0.729 38 K HN 0.261 nan 8.250 nan 0.000 0.451 39 R N 1.322 121.836 120.500 0.025 0.000 2.075 39 R HA -0.012 4.327 4.340 -0.001 0.000 0.230 39 R C 0.099 176.375 176.300 -0.039 0.000 1.140 39 R CA 1.173 57.289 56.100 0.026 0.000 0.928 39 R CB -0.106 30.304 30.300 0.184 0.000 0.834 39 R HN 0.030 nan 8.270 nan 0.000 0.429 40 S N 0.315 115.997 115.700 -0.032 0.000 2.736 40 S HA 0.319 4.788 4.470 -0.001 0.000 0.285 40 S C -2.338 172.228 174.600 -0.057 0.000 1.163 40 S CA -1.099 57.037 58.200 -0.107 0.000 1.025 40 S CB 2.580 65.616 63.200 -0.273 0.000 1.030 40 S HN 0.035 nan 8.310 nan 0.000 0.486 41 P HA -0.126 nan 4.420 nan 0.000 0.227 41 P C 0.766 178.063 177.300 -0.006 0.000 1.145 41 P CA 1.128 64.220 63.100 -0.014 0.000 0.769 41 P CB 0.007 31.700 31.700 -0.011 0.000 0.769 42 Q N -1.382 118.400 119.800 -0.030 0.000 2.425 42 Q HA 0.107 4.447 4.340 -0.001 0.000 0.204 42 Q C 0.794 176.809 176.000 0.025 0.000 0.933 42 Q CA 0.461 56.267 55.803 0.005 0.000 0.939 42 Q CB 0.032 28.768 28.738 -0.002 0.000 1.044 42 Q HN 0.346 nan 8.270 nan 0.000 0.513 43 L N 0.373 121.610 121.223 0.023 0.000 3.141 43 L HA 0.195 4.534 4.340 -0.001 0.000 0.263 43 L C 1.335 178.234 176.870 0.047 0.000 1.312 43 L CA -0.092 54.773 54.840 0.041 0.000 1.012 43 L CB 0.282 42.402 42.059 0.102 0.000 1.408 43 L HN 0.161 nan 8.230 nan 0.000 0.559 44 E N 0.810 121.029 120.200 0.032 0.000 2.077 44 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 44 E C 1.081 177.702 176.600 0.035 0.000 0.989 44 E CA 0.939 57.360 56.400 0.034 0.000 0.800 44 E CB 0.305 30.019 29.700 0.023 0.000 0.746 44 E HN 0.530 nan 8.360 nan 0.000 0.452 45 N N 0.329 119.044 118.700 0.024 0.000 2.627 45 N HA -0.068 4.671 4.740 -0.001 0.000 0.196 45 N C 0.723 176.277 175.510 0.073 0.000 1.268 45 N CA 0.575 53.645 53.050 0.034 0.000 0.904 45 N CB 0.237 38.735 38.487 0.019 0.000 1.016 45 N HN 0.262 nan 8.380 nan 0.000 0.448 46 L N 0.296 121.562 121.223 0.072 0.000 2.906 46 L HA 0.189 4.529 4.340 -0.001 0.000 0.255 46 L C 1.937 178.950 176.870 0.239 0.000 1.166 46 L CA -0.089 54.831 54.840 0.134 0.000 0.977 46 L CB 0.311 42.240 42.059 -0.216 0.000 1.313 46 L HN 0.090 nan 8.230 nan 0.000 0.549 47 R N -0.791 119.787 120.500 0.129 0.000 2.152 47 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 47 R C 0.474 176.780 176.300 0.011 0.000 1.117 47 R CA 1.419 57.571 56.100 0.087 0.000 0.981 47 R CB -0.328 29.992 30.300 0.034 0.000 0.870 47 R HN 0.226 nan 8.270 nan 0.000 0.451 48 D N -0.141 120.184 120.400 -0.125 0.000 2.355 48 D HA 0.013 4.652 4.640 -0.001 0.000 0.218 48 D C -0.253 175.784 176.300 -0.438 0.000 1.004 48 D CA 0.695 54.491 54.000 -0.341 0.000 0.880 48 D CB 0.026 40.492 40.800 -0.558 0.000 0.911 48 D HN 0.212 nan 8.370 nan 0.000 0.528 49 Y N 0.264 120.593 120.300 0.049 0.000 2.457 49 Y HA 0.527 5.077 4.550 -0.001 0.000 0.333 49 Y C 0.778 176.790 175.900 0.188 0.000 1.119 49 Y CA -0.751 57.395 58.100 0.076 0.000 1.143 49 Y CB 1.249 39.725 38.460 0.027 0.000 1.230 49 Y HN -0.424 nan 8.280 nan 0.000 0.469 50 R N 2.324 122.984 120.500 0.267 0.000 2.584 50 R HA 0.451 4.791 4.340 -0.001 0.000 0.276 50 R C -1.546 174.829 176.300 0.125 0.000 1.046 50 R CA -0.772 55.395 56.100 0.112 0.000 0.906 50 R CB 2.139 32.508 30.300 0.116 0.000 1.215 50 R HN 0.590 nan 8.270 nan 0.000 0.449 51 I N 2.525 123.103 120.570 0.014 0.000 2.385 51 I HA 0.403 4.573 4.170 -0.001 0.000 0.294 51 I C 0.045 176.263 176.117 0.169 0.000 0.988 51 I CA -0.784 60.577 61.300 0.101 0.000 1.265 51 I CB 1.756 39.803 38.000 0.078 0.000 1.388 51 I HN 0.162 nan 8.210 nan 0.000 0.480 52 V N 5.931 126.008 119.914 0.271 0.000 2.525 52 V HA 0.299 4.418 4.120 -0.001 0.000 0.299 52 V C -0.102 176.069 176.094 0.127 0.000 1.034 52 V CA -0.760 61.691 62.300 0.252 0.000 0.863 52 V CB 1.995 34.005 31.823 0.312 0.000 0.999 52 V HN 0.645 nan 8.190 nan 0.000 0.423 53 Q N 3.936 123.821 119.800 0.143 0.000 2.340 53 Q HA 0.433 4.772 4.340 -0.001 0.000 0.259 53 Q C -1.769 174.165 176.000 -0.110 0.000 0.964 53 Q CA -0.420 55.389 55.803 0.010 0.000 0.900 53 Q CB 1.621 30.332 28.738 -0.046 0.000 1.228 53 Q HN 0.662 nan 8.270 nan 0.000 0.449 54 F N 3.447 123.159 119.950 -0.397 0.000 2.458 54 F HA 0.412 4.938 4.527 -0.001 0.000 0.336 54 F C -0.958 174.729 175.800 -0.189 0.000 1.114 54 F CA -0.369 57.388 58.000 -0.404 0.000 0.987 54 F CB 1.429 39.957 39.000 -0.786 0.000 1.130 54 F HN 0.443 nan 8.300 nan 0.000 0.458 55 Q N 3.633 122.845 119.800 -0.980 0.000 2.331 55 Q HA 0.575 4.914 4.340 -0.001 0.000 0.272 55 Q C -1.474 173.988 176.000 -0.897 0.000 1.062 55 Q CA -1.070 54.292 55.803 -0.735 0.000 0.806 55 Q CB 2.387 30.908 28.738 -0.363 0.000 1.312 55 Q HN 0.699 nan 8.270 nan 0.000 0.431 56 S N 1.154 116.504 115.700 -0.582 0.000 2.575 56 S HA 0.518 4.987 4.470 -0.001 0.000 0.278 56 S C -0.714 173.810 174.600 -0.126 0.000 1.139 56 S CA -1.033 56.972 58.200 -0.326 0.000 0.954 56 S CB 1.644 64.733 63.200 -0.186 0.000 1.054 56 S HN 0.457 nan 8.310 nan 0.000 0.483 57 K N 1.526 121.880 120.400 -0.076 0.000 2.143 57 K HA 0.331 4.650 4.320 -0.001 0.000 0.239 57 K C -2.549 174.061 176.600 0.017 0.000 1.048 57 K CA -1.604 54.668 56.287 -0.025 0.000 0.867 57 K CB -0.293 32.197 32.500 -0.016 0.000 1.088 57 K HN 0.380 nan 8.250 nan 0.000 0.510 58 P HA -0.038 nan 4.420 nan 0.000 0.269 58 P C -0.986 176.346 177.300 0.054 0.000 1.215 58 P CA 0.127 63.266 63.100 0.065 0.000 0.780 58 P CB 0.306 32.056 31.700 0.083 0.000 0.898 59 N N -1.053 117.683 118.700 0.061 0.000 2.705 59 N HA -0.130 4.609 4.740 -0.001 0.000 0.255 59 N C -0.223 175.316 175.510 0.047 0.000 1.008 59 N CA 1.274 54.352 53.050 0.047 0.000 0.742 59 N CB -1.470 37.031 38.487 0.024 0.000 0.906 59 N HN 0.566 nan 8.380 nan 0.000 0.541 60 T N -2.233 112.361 114.554 0.067 0.000 2.831 60 T HA 0.865 5.214 4.350 -0.001 0.000 0.287 60 T C 0.134 174.898 174.700 0.106 0.000 1.070 60 T CA -0.878 61.264 62.100 0.069 0.000 1.010 60 T CB 3.157 72.061 68.868 0.059 0.000 1.264 60 T HN 0.214 nan 8.240 nan 0.000 0.532 61 I N 0.154 120.788 120.570 0.106 0.000 2.743 61 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 61 I C -1.747 174.451 176.117 0.135 0.000 1.343 61 I CA -1.271 60.112 61.300 0.138 0.000 1.038 61 I CB 2.033 40.086 38.000 0.088 0.000 1.311 61 I HN 0.715 nan 8.210 nan 0.000 0.426 62 L N 7.648 128.984 121.223 0.188 0.000 2.260 62 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 62 L C -0.578 176.370 176.870 0.131 0.000 1.057 62 L CA -0.639 54.289 54.840 0.148 0.000 0.811 62 L CB 0.939 43.090 42.059 0.154 0.000 1.184 62 L HN 0.574 nan 8.230 nan 0.000 0.429 63 L N 6.558 127.839 121.223 0.096 0.000 2.461 63 L HA 0.185 4.524 4.340 -0.001 0.000 0.272 63 L C -1.899 175.111 176.870 0.234 0.000 1.197 63 L CA -1.728 53.181 54.840 0.115 0.000 0.836 63 L CB -0.075 42.022 42.059 0.065 0.000 1.105 63 L HN 0.453 nan 8.230 nan 0.000 0.477 64 P HA -0.080 nan 4.420 nan 0.000 0.261 64 P C -0.896 176.577 177.300 0.287 0.000 1.158 64 P CA 0.960 64.221 63.100 0.267 0.000 0.758 64 P CB 0.217 32.062 31.700 0.241 0.000 0.763 65 H N 0.366 119.394 119.070 -0.068 0.000 2.868 65 H HA 0.429 4.985 4.556 -0.001 0.000 0.278 65 H C -1.503 173.840 175.328 0.024 0.000 1.454 65 H CA -0.673 55.292 56.048 -0.137 0.000 1.145 65 H CB 0.963 30.165 29.762 -0.932 0.000 1.808 65 H HN 0.649 nan 8.280 nan 0.000 0.500 66 H N 0.095 119.032 119.070 -0.222 0.000 3.014 66 H HA 0.820 5.375 4.556 -0.001 0.000 0.337 66 H C -1.816 173.613 175.328 0.168 0.000 1.320 66 H CA -0.359 55.635 56.048 -0.090 0.000 1.128 66 H CB 1.561 31.315 29.762 -0.014 0.000 1.862 66 H HN 0.969 nan 8.280 nan 0.000 0.536 67 A N 0.915 123.898 122.820 0.272 0.000 2.469 67 A HA 0.363 4.682 4.320 -0.001 0.000 0.299 67 A C -0.726 176.983 177.584 0.208 0.000 1.098 67 A CA -0.311 51.937 52.037 0.351 0.000 0.737 67 A CB 1.351 20.734 19.000 0.639 0.000 1.312 67 A HN 0.773 nan 8.150 nan 0.000 0.414 68 D N 0.347 120.875 120.400 0.214 0.000 3.085 68 D HA 0.483 5.122 4.640 -0.001 0.000 0.243 68 D C -0.063 176.211 176.300 -0.044 0.000 1.232 68 D CA 0.490 54.532 54.000 0.070 0.000 0.913 68 D CB -0.034 40.826 40.800 0.100 0.000 1.108 68 D HN 0.812 nan 8.370 nan 0.000 0.468 69 A N 0.212 122.894 122.820 -0.230 0.000 2.520 69 A HA 0.447 4.767 4.320 -0.001 0.000 0.298 69 A C -1.389 175.717 177.584 -0.797 0.000 1.051 69 A CA -0.969 50.711 52.037 -0.596 0.000 0.690 69 A CB 1.710 20.062 19.000 -1.080 0.000 1.281 69 A HN 0.069 nan 8.150 nan 0.000 0.402 70 D N 0.677 120.690 120.400 -0.646 0.000 2.256 70 D HA 0.626 5.265 4.640 -0.001 0.000 0.250 70 D C -0.964 174.954 176.300 -0.636 0.000 1.093 70 D CA 0.568 54.276 54.000 -0.487 0.000 0.882 70 D CB 0.265 40.898 40.800 -0.278 0.000 1.185 70 D HN 0.266 nan 8.370 nan 0.000 0.437 71 F N 2.063 121.878 119.950 -0.225 0.000 2.561 71 F HA 0.489 5.015 4.527 -0.001 0.000 0.321 71 F C -0.276 175.398 175.800 -0.210 0.000 1.065 71 F CA -1.291 56.559 58.000 -0.251 0.000 0.934 71 F CB 1.631 40.376 39.000 -0.425 0.000 1.215 71 F HN 0.101 nan 8.300 nan 0.000 0.471 72 L N 3.989 125.272 121.223 0.100 0.000 2.485 72 L HA 0.524 4.863 4.340 -0.001 0.000 0.260 72 L C -1.603 175.345 176.870 0.129 0.000 0.998 72 L CA -0.479 54.410 54.840 0.081 0.000 0.883 72 L CB 0.515 42.652 42.059 0.131 0.000 1.196 72 L HN 0.366 nan 8.230 nan 0.000 0.443 73 L N 4.388 125.590 121.223 -0.034 0.000 2.418 73 L HA 0.521 4.860 4.340 -0.001 0.000 0.265 73 L C -0.603 176.425 176.870 0.263 0.000 1.143 73 L CA 0.366 55.225 54.840 0.032 0.000 0.809 73 L CB 0.955 42.852 42.059 -0.269 0.000 1.124 73 L HN 0.606 nan 8.230 nan 0.000 0.456 74 F N 1.349 121.442 119.950 0.239 0.000 2.630 74 F HA 0.450 4.976 4.527 -0.001 0.000 0.325 74 F C -0.882 175.016 175.800 0.164 0.000 1.184 74 F CA -0.857 57.226 58.000 0.138 0.000 1.011 74 F CB 1.300 40.396 39.000 0.160 0.000 1.268 74 F HN 0.042 nan 8.300 nan 0.000 0.480 75 V N 8.267 127.941 119.914 -0.400 0.000 2.387 75 V HA 0.073 4.193 4.120 -0.001 0.000 0.260 75 V C 1.169 177.161 176.094 -0.170 0.000 1.054 75 V CA 0.134 62.328 62.300 -0.177 0.000 0.967 75 V CB 0.606 32.321 31.823 -0.181 0.000 1.036 75 V HN 0.907 nan 8.190 nan 0.000 0.481 76 L N 3.538 124.845 121.223 0.139 0.000 2.109 76 L HA 0.033 4.372 4.340 -0.001 0.000 0.207 76 L C 0.950 177.868 176.870 0.079 0.000 1.086 76 L CA 1.165 56.126 54.840 0.202 0.000 0.760 76 L CB 0.044 42.233 42.059 0.217 0.000 0.910 76 L HN 0.883 nan 8.230 nan 0.000 0.437 77 S N -2.112 113.614 115.700 0.043 0.000 2.586 77 S HA 0.619 5.088 4.470 -0.001 0.000 0.277 77 S C -0.377 174.225 174.600 0.003 0.000 1.131 77 S CA -0.377 57.829 58.200 0.009 0.000 0.848 77 S CB 1.495 64.701 63.200 0.011 0.000 1.091 77 S HN 0.490 nan 8.310 nan 0.000 0.453 78 G N 1.341 110.126 108.800 -0.026 0.000 2.728 78 G HA2 0.090 4.049 3.960 -0.001 0.000 0.294 78 G HA3 0.090 4.049 3.960 -0.001 0.000 0.294 78 G C -0.770 174.145 174.900 0.024 0.000 1.342 78 G CA -0.262 44.816 45.100 -0.038 0.000 0.866 78 G HN 1.036 nan 8.290 nan 0.000 0.534 79 R N -0.266 120.268 120.500 0.057 0.000 2.832 79 R HA 0.825 5.164 4.340 -0.001 0.000 0.271 79 R C -0.132 176.246 176.300 0.131 0.000 0.996 79 R CA -0.075 56.106 56.100 0.134 0.000 0.977 79 R CB 1.645 32.073 30.300 0.214 0.000 1.168 79 R HN 2.082 nan 8.270 nan 0.000 0.482 80 A N 3.219 126.108 122.820 0.115 0.000 2.594 80 A HA 0.506 4.825 4.320 -0.001 0.000 0.295 80 A C -1.341 176.296 177.584 0.089 0.000 1.071 80 A CA -0.733 51.382 52.037 0.130 0.000 0.685 80 A CB 1.365 20.466 19.000 0.169 0.000 1.285 80 A HN 0.653 nan 8.150 nan 0.000 0.405 81 I N 2.263 122.899 120.570 0.110 0.000 2.388 81 I HA 0.245 4.414 4.170 -0.001 0.000 0.281 81 I C -0.767 175.408 176.117 0.096 0.000 1.046 81 I CA -0.561 60.788 61.300 0.083 0.000 1.187 81 I CB 1.244 39.298 38.000 0.089 0.000 1.351 81 I HN 0.556 nan 8.210 nan 0.000 0.472 82 L N 6.857 128.125 121.223 0.076 0.000 2.290 82 L HA 0.448 4.788 4.340 -0.001 0.000 0.284 82 L C -0.114 176.751 176.870 -0.008 0.000 1.078 82 L CA 0.712 55.595 54.840 0.071 0.000 0.815 82 L CB 1.140 43.239 42.059 0.068 0.000 1.162 82 L HN 0.415 nan 8.230 nan 0.000 0.435 83 T N 6.571 121.040 114.554 -0.142 0.000 2.812 83 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 83 T C -0.358 174.129 174.700 -0.356 0.000 0.990 83 T CA -0.361 61.530 62.100 -0.348 0.000 0.960 83 T CB 0.838 69.338 68.868 -0.615 0.000 0.948 83 T HN 0.413 nan 8.240 nan 0.000 0.438 84 L N 3.337 124.437 121.223 -0.204 0.000 2.272 84 L HA 0.635 4.974 4.340 -0.001 0.000 0.289 84 L C -0.066 176.735 176.870 -0.116 0.000 1.032 84 L CA -1.060 53.719 54.840 -0.101 0.000 0.810 84 L CB 1.571 43.633 42.059 0.005 0.000 1.205 84 L HN 0.340 nan 8.230 nan 0.000 0.422 85 V N 5.279 125.147 119.914 -0.076 0.000 2.328 85 V HA 0.396 4.515 4.120 -0.001 0.000 0.278 85 V C -0.036 176.058 176.094 -0.001 0.000 1.021 85 V CA -0.456 61.832 62.300 -0.021 0.000 0.838 85 V CB 1.039 32.893 31.823 0.052 0.000 0.999 85 V HN 0.755 nan 8.190 nan 0.000 0.447 86 N N 4.428 123.123 118.700 -0.009 0.000 2.418 86 N HA 0.183 4.923 4.740 -0.001 0.000 0.283 86 N C 1.061 176.568 175.510 -0.005 0.000 1.267 86 N CA 0.217 53.259 53.050 -0.013 0.000 0.975 86 N CB 0.409 38.886 38.487 -0.016 0.000 1.167 86 N HN 0.850 nan 8.380 nan 0.000 0.581 87 N N -0.757 117.935 118.700 -0.014 0.000 2.571 87 N HA -0.114 4.625 4.740 -0.001 0.000 0.189 87 N C -0.571 174.938 175.510 -0.003 0.000 1.154 87 N CA 0.549 53.593 53.050 -0.009 0.000 0.907 87 N CB -0.008 38.466 38.487 -0.021 0.000 0.977 87 N HN 0.484 nan 8.380 nan 0.000 0.449 88 D N -2.151 118.247 120.400 -0.002 0.000 2.738 88 D HA 0.103 4.742 4.640 -0.001 0.000 0.345 88 D C -0.787 175.512 176.300 -0.001 0.000 1.465 88 D CA -0.378 53.622 54.000 -0.001 0.000 0.935 88 D CB -0.418 40.379 40.800 -0.005 0.000 1.543 88 D HN 0.160 nan 8.370 nan 0.000 0.399 89 D N -0.200 120.198 120.400 -0.003 0.000 2.895 89 D HA 0.715 5.354 4.640 -0.001 0.000 0.320 89 D C -1.378 174.914 176.300 -0.013 0.000 1.249 89 D CA -0.404 53.590 54.000 -0.008 0.000 0.997 89 D CB 1.722 42.515 40.800 -0.012 0.000 1.430 89 D HN 0.072 nan 8.370 nan 0.000 0.558 90 R N -0.709 119.773 120.500 -0.030 0.000 3.062 90 R HA 0.447 4.786 4.340 -0.001 0.000 0.279 90 R C -2.361 173.879 176.300 -0.100 0.000 1.003 90 R CA -0.535 55.532 56.100 -0.055 0.000 0.872 90 R CB 1.146 31.428 30.300 -0.031 0.000 1.280 90 R HN 0.633 nan 8.270 nan 0.000 0.516 91 D N 0.528 120.820 120.400 -0.179 0.000 2.633 91 D HA 0.201 4.841 4.640 -0.001 0.000 0.198 91 D C -1.525 174.439 176.300 -0.559 0.000 1.273 91 D CA -0.551 53.256 54.000 -0.322 0.000 0.830 91 D CB 1.322 41.939 40.800 -0.305 0.000 1.771 91 D HN 0.329 nan 8.370 nan 0.000 0.547 92 S N 1.000 116.398 115.700 -0.502 0.000 2.578 92 S HA 0.635 5.104 4.470 -0.001 0.000 0.283 92 S C -1.005 173.227 174.600 -0.613 0.000 1.195 92 S CA -0.615 57.309 58.200 -0.459 0.000 1.050 92 S CB 0.460 63.546 63.200 -0.190 0.000 1.012 92 S HN 0.359 nan 8.310 nan 0.000 0.511 93 Y N 1.258 121.519 120.300 -0.064 0.000 2.376 93 Y HA 0.352 4.901 4.550 -0.001 0.000 0.340 93 Y C 0.480 176.320 175.900 -0.099 0.000 0.965 93 Y CA -0.965 57.086 58.100 -0.081 0.000 1.078 93 Y CB 0.984 39.387 38.460 -0.095 0.000 1.193 93 Y HN 0.629 nan 8.280 nan 0.000 0.452 94 N N 4.374 123.075 118.700 0.001 0.000 2.521 94 N HA 0.306 5.045 4.740 -0.001 0.000 0.236 94 N C -1.300 173.999 175.510 -0.352 0.000 1.067 94 N CA -0.220 52.753 53.050 -0.128 0.000 0.939 94 N CB 0.380 38.799 38.487 -0.114 0.000 1.201 94 N HN 0.565 nan 8.380 nan 0.000 0.511 95 L N 4.111 125.199 121.223 -0.224 0.000 2.331 95 L HA 0.278 4.618 4.340 -0.001 0.000 0.278 95 L C 0.228 176.948 176.870 -0.250 0.000 1.106 95 L CA -0.377 54.312 54.840 -0.251 0.000 0.824 95 L CB 0.444 42.444 42.059 -0.098 0.000 1.142 95 L HN 0.472 nan 8.230 nan 0.000 0.443 96 H N 2.037 121.065 119.070 -0.071 0.000 2.710 96 H HA 0.436 4.991 4.556 -0.001 0.000 0.361 96 H C -2.329 172.907 175.328 -0.154 0.000 1.175 96 H CA -2.702 53.298 56.048 -0.080 0.000 1.206 96 H CB 1.346 31.067 29.762 -0.068 0.000 1.750 96 H HN 0.279 nan 8.280 nan 0.000 0.553 97 P HA 0.043 nan 4.420 nan 0.000 0.265 97 P C 0.929 178.085 177.300 -0.240 0.000 1.193 97 P CA 1.709 64.727 63.100 -0.137 0.000 0.765 97 P CB 0.431 32.084 31.700 -0.078 0.000 0.823 98 G N 1.982 110.478 108.800 -0.506 0.000 2.284 98 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.230 98 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.230 98 G C 0.052 174.590 174.900 -0.604 0.000 1.021 98 G CA -0.292 44.490 45.100 -0.529 0.000 0.619 98 G HN 0.515 nan 8.290 nan 0.000 0.510 99 D N 1.858 121.962 120.400 -0.494 0.000 2.424 99 D HA 0.552 5.192 4.640 -0.001 0.000 0.244 99 D C 0.605 176.558 176.300 -0.579 0.000 1.134 99 D CA 1.167 54.907 54.000 -0.434 0.000 0.881 99 D CB 1.375 41.995 40.800 -0.300 0.000 1.191 99 D HN 0.777 nan 8.370 nan 0.000 0.445 100 A N 2.223 124.617 122.820 -0.709 0.000 2.355 100 A HA 0.587 4.906 4.320 -0.001 0.000 0.324 100 A C -0.473 176.617 177.584 -0.823 0.000 1.117 100 A CA -0.533 51.045 52.037 -0.766 0.000 0.785 100 A CB 1.896 20.242 19.000 -1.091 0.000 1.254 100 A HN 0.418 nan 8.150 nan 0.000 0.453 101 Q N 0.494 120.057 119.800 -0.396 0.000 2.386 101 Q HA 0.459 4.798 4.340 -0.001 0.000 0.274 101 Q C -1.241 174.680 176.000 -0.132 0.000 1.011 101 Q CA -0.414 55.236 55.803 -0.255 0.000 0.867 101 Q CB 1.511 30.065 28.738 -0.307 0.000 1.409 101 Q HN 0.827 nan 8.270 nan 0.000 0.395 102 R N 3.911 124.364 120.500 -0.078 0.000 2.460 102 R HA 0.622 4.961 4.340 -0.001 0.000 0.303 102 R C -0.970 175.243 176.300 -0.146 0.000 0.968 102 R CA -0.526 55.534 56.100 -0.068 0.000 0.889 102 R CB 0.868 31.171 30.300 0.006 0.000 1.123 102 R HN 0.799 nan 8.270 nan 0.000 0.455 103 I N 6.675 127.144 120.570 -0.169 0.000 2.359 103 I HA 0.295 4.464 4.170 -0.001 0.000 0.284 103 I C -2.120 173.907 176.117 -0.149 0.000 1.018 103 I CA -2.585 58.587 61.300 -0.213 0.000 1.173 103 I CB 1.947 39.721 38.000 -0.376 0.000 1.326 103 I HN 0.409 nan 8.210 nan 0.000 0.462 104 P HA -0.042 nan 4.420 nan 0.000 0.266 104 P C -0.160 177.063 177.300 -0.129 0.000 1.193 104 P CA -0.019 63.014 63.100 -0.112 0.000 0.770 104 P CB 0.563 32.211 31.700 -0.085 0.000 0.836 105 A N 3.244 125.974 122.820 -0.150 0.000 2.555 105 A HA 0.378 4.698 4.320 -0.001 0.000 0.233 105 A C 1.566 179.093 177.584 -0.094 0.000 1.060 105 A CA 0.671 52.612 52.037 -0.159 0.000 0.759 105 A CB -1.325 17.574 19.000 -0.170 0.000 0.995 105 A HN 0.900 nan 8.150 nan 0.000 0.506 106 G N 1.613 110.392 108.800 -0.034 0.000 2.203 106 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.263 106 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.263 106 G C 0.370 175.214 174.900 -0.093 0.000 1.012 106 G CA 0.759 45.857 45.100 -0.003 0.000 0.749 106 G HN 1.237 nan 8.290 nan 0.000 0.512 107 T N 1.292 115.832 114.554 -0.024 0.000 2.856 107 T HA 0.518 4.867 4.350 -0.001 0.000 0.292 107 T C 0.626 175.374 174.700 0.080 0.000 0.980 107 T CA 0.258 62.340 62.100 -0.029 0.000 1.091 107 T CB 1.430 70.272 68.868 -0.044 0.000 0.936 107 T HN 0.192 nan 8.240 nan 0.000 0.503 108 T N 4.297 118.873 114.554 0.038 0.000 2.832 108 T HA 0.480 4.829 4.350 -0.001 0.000 0.296 108 T C -0.648 174.147 174.700 0.158 0.000 0.968 108 T CA -0.191 61.978 62.100 0.115 0.000 1.107 108 T CB -0.176 68.747 68.868 0.092 0.000 0.916 108 T HN 0.626 nan 8.240 nan 0.000 0.517 109 Y N 1.000 121.254 120.300 -0.077 0.000 2.670 109 Y HA 0.691 5.240 4.550 -0.001 0.000 0.334 109 Y C -1.788 174.143 175.900 0.052 0.000 1.185 109 Y CA -2.366 55.653 58.100 -0.135 0.000 1.053 109 Y CB 1.059 39.405 38.460 -0.190 0.000 1.298 109 Y HN 0.711 nan 8.280 nan 0.000 0.459 110 Y N 1.041 121.338 120.300 -0.005 0.000 2.504 110 Y HA 0.781 5.330 4.550 -0.001 0.000 0.344 110 Y C -2.147 173.821 175.900 0.113 0.000 1.023 110 Y CA -1.493 56.587 58.100 -0.034 0.000 1.020 110 Y CB 1.696 40.170 38.460 0.024 0.000 1.282 110 Y HN 0.837 nan 8.280 nan 0.000 0.454 111 L N 3.588 124.990 121.223 0.298 0.000 2.346 111 L HA 0.885 5.224 4.340 -0.001 0.000 0.276 111 L C -1.287 175.753 176.870 0.282 0.000 1.006 111 L CA -0.738 54.268 54.840 0.277 0.000 0.817 111 L CB 1.937 44.147 42.059 0.251 0.000 1.272 111 L HN 0.716 nan 8.230 nan 0.000 0.421 112 V N 3.495 123.560 119.914 0.252 0.000 3.046 112 V HA 0.486 4.605 4.120 -0.001 0.000 0.316 112 V C -0.641 175.572 176.094 0.198 0.000 1.104 112 V CA -0.846 61.582 62.300 0.213 0.000 1.006 112 V CB 2.082 34.014 31.823 0.181 0.000 1.058 112 V HN 0.821 nan 8.190 nan 0.000 0.440 113 N N 2.736 121.537 118.700 0.169 0.000 2.696 113 N HA 0.371 5.111 4.740 -0.001 0.000 0.246 113 N C -2.480 173.106 175.510 0.128 0.000 1.057 113 N CA -1.472 51.671 53.050 0.155 0.000 0.867 113 N CB 1.902 40.475 38.487 0.143 0.000 1.141 113 N HN 0.457 nan 8.380 nan 0.000 0.517 114 P HA 0.084 nan 4.420 nan 0.000 0.228 114 P C -1.149 176.209 177.300 0.096 0.000 1.764 114 P CA 0.339 63.494 63.100 0.092 0.000 0.929 114 P CB -0.213 31.537 31.700 0.083 0.000 1.675 115 H N 0.135 119.213 119.070 0.013 0.000 2.961 115 H HA 0.419 4.974 4.556 -0.001 0.000 0.371 115 H C -1.171 174.123 175.328 -0.056 0.000 1.190 115 H CA -0.308 55.729 56.048 -0.019 0.000 1.138 115 H CB 2.156 31.921 29.762 0.004 0.000 1.816 115 H HN -0.092 nan 8.280 nan 0.000 0.551 116 D N 0.689 121.130 120.400 0.069 0.000 2.217 116 D HA 0.281 4.920 4.640 -0.001 0.000 0.248 116 D C 0.437 176.743 176.300 0.010 0.000 1.008 116 D CA 0.337 54.277 54.000 -0.101 0.000 0.914 116 D CB 1.240 41.751 40.800 -0.481 0.000 1.182 116 D HN 0.750 nan 8.370 nan 0.000 0.451 117 H N -0.688 118.459 119.070 0.128 0.000 4.891 117 H HA -0.304 4.252 4.556 -0.001 0.000 0.059 117 H C 0.449 175.800 175.328 0.039 0.000 0.587 117 H CA 1.260 57.355 56.048 0.079 0.000 0.970 117 H CB -0.767 29.046 29.762 0.086 0.000 0.535 117 H HN 0.444 nan 8.280 nan 0.000 0.802 118 Q N 3.544 123.422 119.800 0.131 0.000 2.289 118 Q HA 0.135 4.474 4.340 -0.001 0.000 0.273 118 Q C -0.169 175.797 176.000 -0.056 0.000 1.029 118 Q CA -0.007 55.759 55.803 -0.061 0.000 0.896 118 Q CB 0.546 29.089 28.738 -0.326 0.000 1.182 118 Q HN 0.336 nan 8.270 nan 0.000 0.385 119 N N 2.131 120.810 118.700 -0.035 0.000 2.443 119 N HA 0.344 5.083 4.740 -0.001 0.000 0.294 119 N C -1.111 174.388 175.510 -0.017 0.000 1.289 119 N CA -0.692 52.345 53.050 -0.022 0.000 0.966 119 N CB 0.434 38.900 38.487 -0.036 0.000 1.122 119 N HN 0.342 nan 8.380 nan 0.000 0.569 120 L N 0.887 122.104 121.223 -0.011 0.000 2.342 120 L HA 0.377 4.717 4.340 -0.001 0.000 0.276 120 L C -1.121 175.745 176.870 -0.007 0.000 0.997 120 L CA -0.336 54.528 54.840 0.039 0.000 0.838 120 L CB 0.829 42.965 42.059 0.129 0.000 1.224 120 L HN 0.362 nan 8.230 nan 0.000 0.416 121 K N 5.742 126.164 120.400 0.036 0.000 2.394 121 K HA 0.788 5.107 4.320 -0.001 0.000 0.260 121 K C -1.291 175.386 176.600 0.128 0.000 0.967 121 K CA -0.196 56.109 56.287 0.030 0.000 0.855 121 K CB 0.898 33.410 32.500 0.020 0.000 1.101 121 K HN 0.705 nan 8.250 nan 0.000 0.433 122 M N 3.851 123.549 119.600 0.163 0.000 2.631 122 M HA 0.540 5.019 4.480 -0.001 0.000 0.288 122 M C -1.018 175.393 176.300 0.186 0.000 1.260 122 M CA -1.186 54.275 55.300 0.268 0.000 0.842 122 M CB 1.915 34.789 32.600 0.456 0.000 1.743 122 M HN 0.285 nan 8.290 nan 0.000 0.461 123 I N 1.187 121.970 120.570 0.355 0.000 2.533 123 I HA 0.459 4.628 4.170 -0.001 0.000 0.290 123 I C -1.689 174.820 176.117 0.653 0.000 1.056 123 I CA -0.318 61.206 61.300 0.373 0.000 1.057 123 I CB 2.050 40.309 38.000 0.433 0.000 1.240 123 I HN 0.669 nan 8.210 nan 0.000 0.423 124 W N 6.336 127.802 121.300 0.277 0.000 2.702 124 W HA 0.446 5.106 4.660 -0.001 0.000 0.331 124 W C -0.584 175.992 176.519 0.096 0.000 1.049 124 W CA -1.268 56.189 57.345 0.187 0.000 1.230 124 W CB 1.343 30.839 29.460 0.060 0.000 1.408 124 W HN 0.148 nan 8.180 nan 0.000 0.492 125 L N 3.506 124.818 121.223 0.149 0.000 2.265 125 L HA 0.737 5.076 4.340 -0.001 0.000 0.288 125 L C -0.038 176.899 176.870 0.111 0.000 1.058 125 L CA -0.318 54.428 54.840 -0.156 0.000 0.809 125 L CB 0.380 42.072 42.059 -0.612 0.000 1.179 125 L HN 0.432 nan 8.230 nan 0.000 0.429 126 A N 6.543 129.431 122.820 0.114 0.000 2.317 126 A HA 0.776 5.095 4.320 -0.001 0.000 0.327 126 A C -0.543 176.937 177.584 -0.173 0.000 1.178 126 A CA -0.456 51.529 52.037 -0.086 0.000 0.817 126 A CB 0.483 19.431 19.000 -0.087 0.000 1.189 126 A HN 0.698 nan 8.150 nan 0.000 0.489 127 I N 3.494 123.852 120.570 -0.353 0.000 2.623 127 I HA 0.233 4.402 4.170 -0.001 0.000 0.275 127 I C -2.581 173.325 176.117 -0.351 0.000 1.108 127 I CA -1.775 59.331 61.300 -0.323 0.000 1.120 127 I CB 1.585 39.426 38.000 -0.265 0.000 1.249 127 I HN 0.366 nan 8.210 nan 0.000 0.500 128 P HA -0.005 nan 4.420 nan 0.000 0.266 128 P C 0.792 178.003 177.300 -0.150 0.000 1.193 128 P CA 0.108 63.098 63.100 -0.183 0.000 0.770 128 P CB 1.272 32.950 31.700 -0.036 0.000 0.836 129 V N 1.802 121.653 119.914 -0.105 0.000 2.922 129 V HA -0.025 4.094 4.120 -0.001 0.000 0.242 129 V C 1.701 177.765 176.094 -0.051 0.000 1.094 129 V CA 1.276 63.523 62.300 -0.088 0.000 1.106 129 V CB -0.591 31.180 31.823 -0.086 0.000 0.799 129 V HN 0.517 nan 8.190 nan 0.000 0.474 130 N N 1.382 120.071 118.700 -0.018 0.000 2.368 130 N HA 0.029 4.768 4.740 -0.001 0.000 0.176 130 N C 0.469 175.976 175.510 -0.004 0.000 1.021 130 N CA 0.645 53.693 53.050 -0.004 0.000 0.888 130 N CB 0.294 38.795 38.487 0.023 0.000 0.995 130 N HN 0.572 nan 8.380 nan 0.000 0.437 131 K N 1.010 121.409 120.400 -0.001 0.000 2.581 131 K HA 0.340 4.660 4.320 -0.001 0.000 0.249 131 K C -3.166 173.427 176.600 -0.012 0.000 0.966 131 K CA -1.615 54.669 56.287 -0.004 0.000 0.811 131 K CB 2.395 34.901 32.500 0.009 0.000 1.223 131 K HN -0.229 nan 8.250 nan 0.000 0.438 132 P HA -0.128 nan 4.420 nan 0.000 0.258 132 P C 0.764 178.048 177.300 -0.025 0.000 1.172 132 P CA 1.620 64.690 63.100 -0.050 0.000 0.762 132 P CB 0.307 31.975 31.700 -0.053 0.000 0.764 133 G N 3.508 112.292 108.800 -0.027 0.000 2.179 133 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 133 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 133 G C 0.068 175.012 174.900 0.073 0.000 0.977 133 G CA -0.114 44.996 45.100 0.016 0.000 0.641 133 G HN 0.659 nan 8.290 nan 0.000 0.533 134 R N -0.173 120.378 120.500 0.086 0.000 2.451 134 R HA 0.629 4.968 4.340 -0.001 0.000 0.307 134 R C -0.317 176.095 176.300 0.188 0.000 0.965 134 R CA -0.829 55.337 56.100 0.109 0.000 0.865 134 R CB 1.244 31.564 30.300 0.033 0.000 1.174 134 R HN 0.501 nan 8.270 nan 0.000 0.455 135 Y N -1.207 119.110 120.300 0.029 0.000 2.693 135 Y HA 0.687 5.236 4.550 -0.001 0.000 0.331 135 Y C -1.070 174.887 175.900 0.096 0.000 1.092 135 Y CA -1.470 56.665 58.100 0.058 0.000 1.131 135 Y CB 1.527 40.018 38.460 0.050 0.000 1.318 135 Y HN 0.269 nan 8.280 nan 0.000 0.510 136 D N 0.443 120.937 120.400 0.157 0.000 2.857 136 D HA 0.219 4.858 4.640 -0.001 0.000 0.227 136 D C -1.652 174.787 176.300 0.231 0.000 1.192 136 D CA -0.445 53.567 54.000 0.021 0.000 0.857 136 D CB 2.546 43.328 40.800 -0.029 0.000 1.645 136 D HN 0.597 nan 8.370 nan 0.000 0.482 137 D N 0.745 121.231 120.400 0.143 0.000 2.175 137 D HA 0.331 4.971 4.640 -0.001 0.000 0.248 137 D C -0.584 175.737 176.300 0.034 0.000 1.047 137 D CA -0.093 54.070 54.000 0.272 0.000 0.883 137 D CB 1.352 42.398 40.800 0.410 0.000 1.180 137 D HN 0.132 nan 8.370 nan 0.000 0.438 138 F N 1.920 121.774 119.950 -0.161 0.000 2.382 138 F HA 0.315 4.841 4.527 -0.001 0.000 0.361 138 F C -0.199 175.665 175.800 0.107 0.000 1.109 138 F CA -0.765 57.175 58.000 -0.100 0.000 1.031 138 F CB 0.612 39.209 39.000 -0.671 0.000 1.234 138 F HN 0.132 nan 8.300 nan 0.000 0.445 139 F N 4.072 124.286 119.950 0.439 0.000 2.405 139 F HA 0.299 4.825 4.527 -0.001 0.000 0.355 139 F C 1.214 177.136 175.800 0.203 0.000 1.121 139 F CA -0.351 57.838 58.000 0.314 0.000 1.112 139 F CB 1.145 40.191 39.000 0.075 0.000 1.126 139 F HN 0.458 nan 8.300 nan 0.000 0.481 140 L N 1.734 123.120 121.223 0.272 0.000 2.072 140 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 140 L C 1.484 178.357 176.870 0.005 0.000 1.079 140 L CA 0.517 55.311 54.840 -0.077 0.000 0.752 140 L CB -0.235 41.861 42.059 0.063 0.000 0.906 140 L HN 0.720 nan 8.230 nan 0.000 0.436 141 S N -1.064 114.704 115.700 0.113 0.000 2.564 141 S HA -0.041 4.428 4.470 -0.001 0.000 0.263 141 S C 0.159 174.781 174.600 0.037 0.000 1.378 141 S CA -0.417 57.823 58.200 0.067 0.000 0.996 141 S CB 0.996 64.236 63.200 0.066 0.000 0.881 141 S HN 0.195 nan 8.310 nan 0.000 0.555 142 S N 0.602 116.314 115.700 0.020 0.000 2.647 142 S HA 0.703 5.172 4.470 -0.001 0.000 0.300 142 S C -0.366 174.222 174.600 -0.019 0.000 1.129 142 S CA -0.141 58.063 58.200 0.007 0.000 1.029 142 S CB 0.806 64.058 63.200 0.086 0.000 1.007 142 S HN 1.221 nan 8.310 nan 0.000 0.484 143 T N 1.692 116.216 114.554 -0.050 0.000 2.696 143 T HA 0.424 4.773 4.350 -0.001 0.000 0.291 143 T C 0.509 175.177 174.700 -0.053 0.000 1.095 143 T CA -0.630 61.435 62.100 -0.059 0.000 1.026 143 T CB 1.002 69.810 68.868 -0.099 0.000 1.390 143 T HN 0.431 nan 8.240 nan 0.000 0.513 144 Q N -0.506 119.265 119.800 -0.049 0.000 2.369 144 Q HA 0.102 4.441 4.340 -0.001 0.000 0.206 144 Q C 2.252 178.227 176.000 -0.041 0.000 0.963 144 Q CA 1.074 56.855 55.803 -0.037 0.000 0.894 144 Q CB -0.216 28.504 28.738 -0.030 0.000 0.965 144 Q HN 0.778 nan 8.270 nan 0.000 0.475 145 A N 0.768 123.552 122.820 -0.060 0.000 1.935 145 A HA -0.068 4.252 4.320 -0.001 0.000 0.214 145 A C 0.731 178.289 177.584 -0.043 0.000 1.178 145 A CA 0.782 52.790 52.037 -0.049 0.000 0.640 145 A CB 0.240 19.197 19.000 -0.072 0.000 0.825 145 A HN 0.339 nan 8.150 nan 0.000 0.447 146 Q N -1.455 118.302 119.800 -0.072 0.000 2.462 146 Q HA 0.586 4.925 4.340 -0.001 0.000 0.285 146 Q C -1.272 174.693 176.000 -0.059 0.000 1.035 146 Q CA -0.748 55.024 55.803 -0.051 0.000 0.799 146 Q CB 0.699 29.411 28.738 -0.044 0.000 1.452 146 Q HN 0.336 nan 8.270 nan 0.000 0.404 147 Q N 0.497 120.263 119.800 -0.057 0.000 2.260 147 Q HA 0.486 4.825 4.340 -0.001 0.000 0.242 147 Q C -0.411 175.538 176.000 -0.086 0.000 0.932 147 Q CA -0.717 55.019 55.803 -0.112 0.000 0.891 147 Q CB 1.712 30.365 28.738 -0.142 0.000 1.222 147 Q HN 0.746 nan 8.270 nan 0.000 0.453 148 S N 0.628 116.231 115.700 -0.161 0.000 2.562 148 S HA -0.016 4.453 4.470 -0.001 0.000 0.281 148 S C 0.863 175.415 174.600 -0.080 0.000 1.333 148 S CA -0.301 57.832 58.200 -0.113 0.000 1.052 148 S CB 0.263 63.403 63.200 -0.101 0.000 0.884 148 S HN 0.614 nan 8.310 nan 0.000 0.506 149 Y N 3.838 124.206 120.300 0.112 0.000 2.333 149 Y HA 0.004 4.554 4.550 -0.001 0.000 0.290 149 Y C 1.568 177.514 175.900 0.077 0.000 1.144 149 Y CA 0.934 59.092 58.100 0.096 0.000 1.228 149 Y CB -0.883 37.724 38.460 0.245 0.000 0.985 149 Y HN 0.563 nan 8.280 nan 0.000 0.542 150 L N 0.542 121.816 121.223 0.085 0.000 2.263 150 L HA -0.240 4.099 4.340 -0.001 0.000 0.216 150 L C 2.184 179.249 176.870 0.324 0.000 1.111 150 L CA 1.396 56.455 54.840 0.365 0.000 0.773 150 L CB -0.604 41.699 42.059 0.407 0.000 0.906 150 L HN 0.399 nan 8.230 nan 0.000 0.439 151 Q N -0.582 119.218 119.800 0.000 0.000 2.482 151 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 151 Q C 2.099 178.107 176.000 0.013 0.000 0.961 151 Q CA 0.622 56.353 55.803 -0.121 0.000 0.945 151 Q CB 0.005 28.427 28.738 -0.528 0.000 1.012 151 Q HN 0.587 nan 8.270 nan 0.000 0.515 152 G N 0.175 108.942 108.800 -0.055 0.000 2.484 152 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.218 152 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.218 152 G C 0.238 175.031 174.900 -0.180 0.000 1.130 152 G CA -0.086 44.911 45.100 -0.171 0.000 0.784 152 G HN 0.120 nan 8.290 nan 0.000 0.543 153 F N 1.639 121.735 119.950 0.244 0.000 2.375 153 F HA 0.389 4.915 4.527 -0.002 0.000 0.333 153 F C 1.390 177.364 175.800 0.290 0.000 1.104 153 F CA -0.882 57.265 58.000 0.245 0.000 1.149 153 F CB 1.264 40.420 39.000 0.261 0.000 1.190 153 F HN 0.008 nan 8.300 nan 0.000 0.533 154 S N 0.794 116.760 115.700 0.444 0.000 2.612 154 S HA 0.029 4.498 4.470 -0.001 0.000 0.253 154 S C 1.000 175.907 174.600 0.511 0.000 1.346 154 S CA -0.376 58.055 58.200 0.384 0.000 0.976 154 S CB 0.242 63.588 63.200 0.242 0.000 0.949 154 S HN 0.732 nan 8.310 nan 0.000 0.584 155 H N 0.713 119.892 119.070 0.183 0.000 2.333 155 H HA -0.054 4.501 4.556 -0.001 0.000 0.302 155 H C 2.207 177.703 175.328 0.280 0.000 1.075 155 H CA 1.600 57.788 56.048 0.233 0.000 1.348 155 H CB -0.380 29.241 29.762 -0.235 0.000 1.393 155 H HN 0.674 nan 8.280 nan 0.000 0.509 156 N N 0.593 119.472 118.700 0.299 0.000 2.036 156 N HA -0.175 4.564 4.740 -0.001 0.000 0.195 156 N C 1.755 177.387 175.510 0.203 0.000 1.037 156 N CA 1.088 54.263 53.050 0.208 0.000 0.855 156 N CB -0.024 38.545 38.487 0.135 0.000 1.033 156 N HN 0.076 nan 8.380 nan 0.000 0.423 157 I N 1.272 121.968 120.570 0.209 0.000 2.179 157 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 157 I C 2.072 178.292 176.117 0.171 0.000 1.088 157 I CA 1.111 62.505 61.300 0.156 0.000 1.357 157 I CB -0.406 37.695 38.000 0.168 0.000 1.051 157 I HN 0.177 nan 8.210 nan 0.000 0.409 158 L N -0.389 121.024 121.223 0.318 0.000 2.131 158 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 158 L C 2.406 179.495 176.870 0.364 0.000 1.092 158 L CA 1.283 56.362 54.840 0.398 0.000 0.759 158 L CB -0.518 41.844 42.059 0.505 0.000 0.903 158 L HN 0.300 nan 8.230 nan 0.000 0.435 159 E N -0.716 119.667 120.200 0.305 0.000 2.072 159 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 159 E C 2.062 178.783 176.600 0.202 0.000 0.985 159 E CA 1.783 58.329 56.400 0.243 0.000 0.801 159 E CB -0.015 29.824 29.700 0.231 0.000 0.750 159 E HN 0.478 nan 8.360 nan 0.000 0.452 160 T N 0.391 115.036 114.554 0.152 0.000 2.732 160 T HA -0.108 4.241 4.350 -0.001 0.000 0.261 160 T C 2.166 176.887 174.700 0.035 0.000 1.040 160 T CA 1.279 63.434 62.100 0.093 0.000 1.145 160 T CB -0.283 68.613 68.868 0.047 0.000 0.866 160 T HN 0.037 nan 8.240 nan 0.000 0.427 161 S N 1.526 117.199 115.700 -0.044 0.000 2.365 161 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 161 S C 1.605 176.054 174.600 -0.251 0.000 1.039 161 S CA 1.307 59.371 58.200 -0.227 0.000 1.033 161 S CB -0.564 62.381 63.200 -0.425 0.000 0.887 161 S HN 0.417 nan 8.310 nan 0.000 0.447 162 F N 0.410 120.377 119.950 0.028 0.000 2.789 162 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 162 F C 1.078 176.936 175.800 0.097 0.000 1.132 162 F CA 0.163 58.181 58.000 0.029 0.000 1.404 162 F CB -0.786 38.199 39.000 -0.025 0.000 1.114 162 F HN 0.350 nan 8.300 nan 0.000 0.584 163 H N 0.562 119.700 119.070 0.113 0.000 2.591 163 H HA -0.192 4.364 4.556 -0.001 0.000 0.325 163 H C -0.380 174.993 175.328 0.075 0.000 1.096 163 H CA 0.446 56.536 56.048 0.070 0.000 1.108 163 H CB -0.901 28.884 29.762 0.040 0.000 1.590 163 H HN 0.270 nan 8.280 nan 0.000 0.399 164 S N 1.678 117.427 115.700 0.082 0.000 2.558 164 S HA 0.229 4.698 4.470 -0.001 0.000 0.277 164 S C -1.014 173.600 174.600 0.023 0.000 1.143 164 S CA -0.786 57.404 58.200 -0.017 0.000 0.865 164 S CB 1.621 64.800 63.200 -0.035 0.000 1.102 164 S HN 0.475 nan 8.310 nan 0.000 0.454 165 E N 2.396 122.597 120.200 0.001 0.000 2.414 165 E HA 0.126 4.475 4.350 -0.001 0.000 0.263 165 E C 0.371 177.003 176.600 0.053 0.000 1.000 165 E CA -0.066 56.367 56.400 0.056 0.000 0.914 165 E CB 0.288 30.011 29.700 0.039 0.000 0.948 165 E HN 0.583 nan 8.360 nan 0.000 0.444 166 F N 3.260 123.202 119.950 -0.014 0.000 2.141 166 F HA -0.316 4.210 4.527 -0.002 0.000 0.300 166 F C 2.219 177.947 175.800 -0.119 0.000 1.079 166 F CA 2.192 60.145 58.000 -0.077 0.000 1.264 166 F CB 0.020 38.984 39.000 -0.061 0.000 1.011 166 F HN 0.666 nan 8.300 nan 0.000 0.487 167 E N 0.032 120.307 120.200 0.124 0.000 2.136 167 E HA -0.362 3.988 4.350 -0.001 0.000 0.202 167 E C 2.152 178.675 176.600 -0.128 0.000 1.019 167 E CA 2.013 58.437 56.400 0.039 0.000 0.819 167 E CB -0.370 29.356 29.700 0.042 0.000 0.739 167 E HN 0.737 nan 8.360 nan 0.000 0.458 168 E N 0.217 120.304 120.200 -0.189 0.000 2.102 168 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 168 E C 2.478 178.826 176.600 -0.420 0.000 0.971 168 E CA 0.821 57.073 56.400 -0.247 0.000 0.821 168 E CB -0.252 29.336 29.700 -0.186 0.000 0.777 168 E HN 0.524 nan 8.360 nan 0.000 0.460 169 I N -0.756 119.470 120.570 -0.573 0.000 2.423 169 I HA -0.225 3.945 4.170 -0.001 0.000 0.254 169 I C 2.082 177.522 176.117 -1.129 0.000 1.151 169 I CA 1.676 62.461 61.300 -0.858 0.000 1.421 169 I CB -0.508 36.914 38.000 -0.963 0.000 1.079 169 I HN 0.095 nan 8.210 nan 0.000 0.431 170 N N 1.097 119.177 118.700 -1.033 0.000 2.333 170 N HA -0.140 4.599 4.740 -0.001 0.000 0.178 170 N C 2.230 177.500 175.510 -0.400 0.000 1.018 170 N CA 0.189 52.732 53.050 -0.846 0.000 0.882 170 N CB 0.010 38.190 38.487 -0.512 0.000 0.984 170 N HN 0.327 nan 8.380 nan 0.000 0.434 171 R N 0.662 120.969 120.500 -0.321 0.000 2.127 171 R HA 0.011 4.350 4.340 -0.001 0.000 0.217 171 R C 1.479 177.665 176.300 -0.189 0.000 1.074 171 R CA 0.874 56.864 56.100 -0.183 0.000 0.991 171 R CB 0.084 30.300 30.300 -0.140 0.000 0.895 171 R HN 0.123 nan 8.270 nan 0.000 0.450 172 V N 0.746 120.498 119.914 -0.270 0.000 2.825 172 V HA -0.034 4.085 4.120 -0.001 0.000 0.246 172 V C 2.024 177.975 176.094 -0.238 0.000 1.068 172 V CA 0.897 63.059 62.300 -0.230 0.000 1.088 172 V CB 0.135 31.814 31.823 -0.240 0.000 0.733 172 V HN 0.228 nan 8.190 nan 0.000 0.468 173 L N -2.410 118.589 121.223 -0.372 0.000 2.467 173 L HA 0.291 4.631 4.340 -0.001 0.000 0.213 173 L C 1.248 178.146 176.870 0.047 0.000 1.053 173 L CA 0.555 55.232 54.840 -0.271 0.000 0.847 173 L CB -0.086 41.671 42.059 -0.504 0.000 1.075 173 L HN 0.207 nan 8.230 nan 0.000 0.479 174 F N -0.348 119.506 119.950 -0.160 0.000 2.561 174 F HA 0.638 5.165 4.527 -0.002 0.000 0.312 174 F C 0.953 176.708 175.800 -0.075 0.000 1.105 174 F CA -0.861 57.077 58.000 -0.103 0.000 1.092 174 F CB 0.247 39.190 39.000 -0.095 0.000 1.893 174 F HN -0.183 nan 8.300 nan 0.000 0.555 184 E N 0.425 120.595 120.200 -0.050 0.000 1.987 184 E HA 0.021 4.371 4.350 -0.001 0.000 0.198 184 E C 0.564 177.115 176.600 -0.081 0.000 0.968 184 E CA 1.120 57.488 56.400 -0.054 0.000 0.867 184 E CB -0.197 29.476 29.700 -0.044 0.000 0.819 184 E HN 0.506 nan 8.360 nan 0.000 0.516 185 G N -0.504 108.238 108.800 -0.097 0.000 2.887 185 G HA2 0.300 4.259 3.960 -0.001 0.000 0.277 185 G HA3 0.300 4.259 3.960 -0.001 0.000 0.277 185 G C 0.727 175.483 174.900 -0.240 0.000 1.346 185 G CA 0.045 45.051 45.100 -0.156 0.000 1.058 185 G HN 0.212 nan 8.290 nan 0.000 0.535 186 V N -2.249 117.421 119.914 -0.408 0.000 3.380 186 V HA 0.335 4.455 4.120 -0.001 0.000 0.268 186 V C 0.829 176.786 176.094 -0.227 0.000 1.168 186 V CA 0.705 62.689 62.300 -0.527 0.000 1.156 186 V CB -0.898 30.205 31.823 -1.200 0.000 0.785 186 V HN 0.382 nan 8.190 nan 0.000 0.487 187 I N 3.119 123.610 120.570 -0.132 0.000 2.621 187 I HA 0.345 4.515 4.170 -0.001 0.000 0.276 187 I C -0.029 176.076 176.117 -0.020 0.000 1.118 187 I CA -0.740 60.553 61.300 -0.012 0.000 1.159 187 I CB 1.474 39.496 38.000 0.036 0.000 1.357 187 I HN 0.154 nan 8.210 nan 0.000 0.513 188 V N 2.431 122.333 119.914 -0.020 0.000 3.003 188 V HA 0.301 4.420 4.120 -0.001 0.000 0.305 188 V C 0.825 176.918 176.094 -0.001 0.000 1.078 188 V CA -0.432 61.855 62.300 -0.021 0.000 1.083 188 V CB 0.981 32.785 31.823 -0.031 0.000 1.039 188 V HN 0.698 nan 8.190 nan 0.000 0.481 189 E N 4.203 124.399 120.200 -0.006 0.000 1.979 189 E HA 0.186 4.535 4.350 -0.001 0.000 0.285 189 E C 0.460 177.061 176.600 0.002 0.000 1.188 189 E CA -0.425 55.976 56.400 0.002 0.000 1.214 189 E CB 0.191 29.889 29.700 -0.002 0.000 1.210 189 E HN 0.834 nan 8.360 nan 0.000 0.477 190 L N 1.331 122.559 121.223 0.008 0.000 2.036 190 L HA -0.359 3.980 4.340 -0.001 0.000 0.170 190 L C 1.781 178.651 176.870 -0.001 0.000 0.900 190 L CA 1.751 56.593 54.840 0.004 0.000 1.121 190 L CB -0.094 41.976 42.059 0.018 0.000 0.951 190 L HN 0.405 nan 8.230 nan 0.000 0.544 191 D N -0.166 120.214 120.400 -0.034 0.000 2.355 191 D HA -0.215 4.425 4.640 -0.001 0.000 0.192 191 D C 0.342 176.583 176.300 -0.098 0.000 1.014 191 D CA 1.846 55.823 54.000 -0.038 0.000 0.862 191 D CB -0.327 40.470 40.800 -0.005 0.000 0.986 191 D HN 0.392 nan 8.370 nan 0.000 0.456 192 E N 1.689 121.857 120.200 -0.054 0.000 2.344 192 E HA 0.146 4.495 4.350 -0.001 0.000 0.270 192 E C -1.925 174.634 176.600 -0.067 0.000 1.021 192 E CA -1.542 54.800 56.400 -0.097 0.000 0.887 192 E CB 0.355 30.073 29.700 0.029 0.000 0.997 192 E HN 0.395 nan 8.360 nan 0.000 0.429 193 P HA -0.049 nan 4.420 nan 0.000 0.264 193 P C -0.687 176.615 177.300 0.003 0.000 1.183 193 P CA 0.310 63.302 63.100 -0.181 0.000 0.763 193 P CB 0.024 31.541 31.700 -0.304 0.000 0.807 194 F N 0.254 120.153 119.950 -0.085 0.000 2.508 194 F HA 0.597 5.124 4.527 -0.001 0.000 0.325 194 F C -0.144 175.637 175.800 -0.032 0.000 1.090 194 F CA -1.932 56.044 58.000 -0.040 0.000 0.945 194 F CB 0.704 39.696 39.000 -0.014 0.000 1.156 194 F HN 0.121 nan 8.300 nan 0.000 0.463 195 N N 2.584 121.308 118.700 0.039 0.000 2.426 195 N HA 0.280 5.019 4.740 -0.001 0.000 0.275 195 N C 0.649 176.186 175.510 0.045 0.000 1.019 195 N CA -0.620 52.402 53.050 -0.046 0.000 0.941 195 N CB 1.309 39.774 38.487 -0.037 0.000 1.123 195 N HN 0.823 nan 8.380 nan 0.000 0.486 196 L N 4.269 125.503 121.223 0.018 0.000 1.994 196 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 196 L C 1.421 178.277 176.870 -0.023 0.000 1.071 196 L CA 1.872 56.766 54.840 0.090 0.000 0.745 196 L CB -0.378 41.779 42.059 0.163 0.000 0.892 196 L HN 0.624 nan 8.230 nan 0.000 0.431 197 R N -1.103 119.262 120.500 -0.225 0.000 2.319 197 R HA 0.056 4.395 4.340 -0.001 0.000 0.204 197 R C 2.108 178.325 176.300 -0.139 0.000 0.954 197 R CA 0.593 56.425 56.100 -0.447 0.000 1.066 197 R CB -0.263 29.608 30.300 -0.714 0.000 0.991 197 R HN 0.353 nan 8.270 nan 0.000 0.486 198 S N 0.954 116.632 115.700 -0.036 0.000 2.555 198 S HA -0.036 4.434 4.470 -0.001 0.000 0.230 198 S C 0.443 175.078 174.600 0.059 0.000 0.978 198 S CA 0.251 58.461 58.200 0.016 0.000 0.934 198 S CB 0.069 63.290 63.200 0.036 0.000 0.766 198 S HN 0.320 nan 8.310 nan 0.000 0.533 199 R N 0.014 120.574 120.500 0.100 0.000 2.837 199 R HA 0.501 4.840 4.340 -0.001 0.000 0.271 199 R C -1.217 175.207 176.300 0.207 0.000 0.993 199 R CA -0.975 55.200 56.100 0.124 0.000 0.931 199 R CB 0.124 30.487 30.300 0.105 0.000 1.206 199 R HN -0.093 nan 8.270 nan 0.000 0.474 200 N N 2.429 121.216 118.700 0.145 0.000 2.407 200 N HA 0.108 4.847 4.740 -0.001 0.000 0.250 200 N C -2.013 173.544 175.510 0.078 0.000 1.236 200 N CA -0.787 52.338 53.050 0.124 0.000 0.879 200 N CB 0.368 38.884 38.487 0.048 0.000 1.088 200 N HN 0.448 nan 8.380 nan 0.000 0.450 201 P HA 0.080 nan 4.420 nan 0.000 0.275 201 P C 0.672 177.819 177.300 -0.255 0.000 1.270 201 P CA -0.109 62.751 63.100 -0.400 0.000 0.791 201 P CB 0.685 31.702 31.700 -1.138 0.000 1.089 202 I N -4.066 116.295 120.570 -0.348 0.000 3.265 202 I HA 0.165 4.334 4.170 -0.001 0.000 0.282 202 I C 0.050 175.918 176.117 -0.415 0.000 1.207 202 I CA 0.456 61.493 61.300 -0.439 0.000 1.449 202 I CB -0.276 37.306 38.000 -0.698 0.000 1.121 202 I HN 0.003 nan 8.210 nan 0.000 0.442 203 Y N 1.169 121.298 120.300 -0.285 0.000 2.391 203 Y HA 0.723 5.272 4.550 -0.001 0.000 0.341 203 Y C -0.171 175.717 175.900 -0.021 0.000 0.965 203 Y CA -2.045 55.854 58.100 -0.335 0.000 1.067 203 Y CB 1.782 39.798 38.460 -0.740 0.000 1.199 203 Y HN -0.065 nan 8.280 nan 0.000 0.450 204 S N 3.670 119.505 115.700 0.224 0.000 2.649 204 S HA 0.656 5.125 4.470 -0.001 0.000 0.274 204 S C -1.146 173.541 174.600 0.145 0.000 1.176 204 S CA -0.639 57.650 58.200 0.148 0.000 0.988 204 S CB 0.432 63.637 63.200 0.009 0.000 1.071 204 S HN 0.909 nan 8.310 nan 0.000 0.478 205 N N 3.199 121.973 118.700 0.124 0.000 3.574 205 N HA 0.371 5.111 4.740 -0.001 0.000 0.340 205 N C -0.389 175.034 175.510 -0.145 0.000 1.650 205 N CA -0.644 52.413 53.050 0.012 0.000 0.762 205 N CB -0.341 38.207 38.487 0.102 0.000 2.206 205 N HN 0.426 nan 8.380 nan 0.000 0.621 206 N N -1.336 117.132 118.700 -0.388 0.000 2.353 206 N HA 0.263 5.003 4.740 -0.001 0.000 0.185 206 N C -0.143 175.031 175.510 -0.559 0.000 1.098 206 N CA 0.338 53.070 53.050 -0.529 0.000 0.872 206 N CB -0.018 38.052 38.487 -0.695 0.000 0.970 206 N HN 0.303 nan 8.380 nan 0.000 0.467 207 F N -0.546 119.378 119.950 -0.042 0.000 2.704 207 F HA 0.515 5.041 4.527 -0.001 0.000 0.304 207 F C 1.259 176.852 175.800 -0.346 0.000 1.094 207 F CA -0.388 57.556 58.000 -0.093 0.000 1.275 207 F CB 0.395 39.410 39.000 0.024 0.000 1.073 207 F HN -0.098 nan 8.300 nan 0.000 0.586 208 G N -0.061 108.476 108.800 -0.438 0.000 2.316 208 G HA2 0.434 4.393 3.960 -0.001 0.000 0.296 208 G HA3 0.434 4.393 3.960 -0.001 0.000 0.296 208 G C -1.740 172.741 174.900 -0.698 0.000 1.399 208 G CA -1.134 43.412 45.100 -0.925 0.000 0.833 208 G HN -0.090 nan 8.290 nan 0.000 0.565 209 K N -0.666 119.476 120.400 -0.429 0.000 2.464 209 K HA 0.569 4.889 4.320 -0.001 0.000 0.253 209 K C -1.992 174.657 176.600 0.082 0.000 0.933 209 K CA -0.720 55.521 56.287 -0.076 0.000 0.801 209 K CB 2.986 35.352 32.500 -0.223 0.000 1.271 209 K HN 0.314 nan 8.250 nan 0.000 0.430 210 F N 3.401 123.304 119.950 -0.078 0.000 2.430 210 F HA 0.429 4.955 4.527 -0.001 0.000 0.362 210 F C -1.331 174.223 175.800 -0.410 0.000 1.103 210 F CA -0.911 57.028 58.000 -0.102 0.000 1.045 210 F CB 0.452 39.472 39.000 0.033 0.000 1.276 210 F HN 0.351 nan 8.300 nan 0.000 0.444 211 F N 3.625 123.510 119.950 -0.109 0.000 2.404 211 F HA 0.535 5.061 4.527 -0.001 0.000 0.339 211 F C 0.045 175.803 175.800 -0.071 0.000 1.105 211 F CA -0.594 57.368 58.000 -0.064 0.000 1.087 211 F CB 1.464 40.427 39.000 -0.062 0.000 1.143 211 F HN 0.395 nan 8.300 nan 0.000 0.491 212 E N 2.897 123.191 120.200 0.157 0.000 2.354 212 E HA 0.441 4.790 4.350 -0.001 0.000 0.283 212 E C -2.011 174.636 176.600 0.080 0.000 0.938 212 E CA -0.627 55.826 56.400 0.088 0.000 0.777 212 E CB 1.659 31.360 29.700 0.001 0.000 1.222 212 E HN 0.399 nan 8.360 nan 0.000 0.423 213 I N 3.769 124.420 120.570 0.136 0.000 2.389 213 I HA 0.248 4.417 4.170 -0.001 0.000 0.288 213 I C 0.586 176.792 176.117 0.148 0.000 0.999 213 I CA -0.464 60.919 61.300 0.138 0.000 1.129 213 I CB 0.955 39.088 38.000 0.221 0.000 1.288 213 I HN 0.659 nan 8.210 nan 0.000 0.444 214 T N 3.394 117.996 114.554 0.080 0.000 2.912 214 T HA 0.477 4.826 4.350 -0.001 0.000 0.280 214 T C -2.043 172.707 174.700 0.083 0.000 0.989 214 T CA -1.812 60.355 62.100 0.112 0.000 0.995 214 T CB 1.941 70.836 68.868 0.044 0.000 1.077 214 T HN 0.230 nan 8.240 nan 0.000 0.531 215 P HA -0.117 nan 4.420 nan 0.000 0.215 215 P C 1.535 178.841 177.300 0.010 0.000 1.153 215 P CA 0.957 64.087 63.100 0.051 0.000 0.853 215 P CB 0.019 31.761 31.700 0.070 0.000 0.788 216 E N 0.345 120.555 120.200 0.018 0.000 2.333 216 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 216 E C 1.386 177.976 176.600 -0.017 0.000 1.007 216 E CA 1.199 57.599 56.400 0.001 0.000 0.845 216 E CB -0.647 29.058 29.700 0.007 0.000 0.766 216 E HN 0.394 nan 8.360 nan 0.000 0.507 217 K N 0.319 120.704 120.400 -0.024 0.000 2.168 217 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 217 K C 1.097 177.642 176.600 -0.092 0.000 1.049 217 K CA 0.146 56.408 56.287 -0.043 0.000 0.974 217 K CB 0.244 32.728 32.500 -0.027 0.000 0.792 217 K HN -0.019 nan 8.250 nan 0.000 0.463 218 N N 1.313 119.929 118.700 -0.140 0.000 2.392 218 N HA 0.111 4.851 4.740 -0.001 0.000 0.283 218 N C -2.245 173.144 175.510 -0.201 0.000 1.003 218 N CA -1.878 51.011 53.050 -0.268 0.000 0.892 218 N CB 1.894 40.043 38.487 -0.564 0.000 1.193 218 N HN -0.183 nan 8.380 nan 0.000 0.487 219 P HA -0.137 nan 4.420 nan 0.000 0.221 219 P C 1.038 178.279 177.300 -0.100 0.000 1.150 219 P CA 1.125 64.161 63.100 -0.108 0.000 0.800 219 P CB 0.633 32.281 31.700 -0.086 0.000 0.787 220 Q N -0.735 118.976 119.800 -0.150 0.000 2.079 220 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 220 Q C 2.127 178.110 176.000 -0.030 0.000 0.974 220 Q CA 1.049 56.807 55.803 -0.075 0.000 0.840 220 Q CB -0.413 28.299 28.738 -0.042 0.000 0.898 220 Q HN 0.069 nan 8.270 nan 0.000 0.430 221 L N 0.394 121.576 121.223 -0.070 0.000 2.141 221 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 221 L C 2.300 179.181 176.870 0.019 0.000 1.094 221 L CA 1.552 56.406 54.840 0.022 0.000 0.763 221 L CB -0.607 41.470 42.059 0.030 0.000 0.908 221 L HN 0.155 nan 8.230 nan 0.000 0.437 222 R N -0.356 120.135 120.500 -0.015 0.000 2.096 222 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 222 R C 1.780 178.083 176.300 0.004 0.000 1.127 222 R CA 1.535 57.634 56.100 -0.002 0.000 0.968 222 R CB -0.089 30.199 30.300 -0.019 0.000 0.861 222 R HN 0.334 nan 8.270 nan 0.000 0.440 223 D N 0.539 120.937 120.400 -0.004 0.000 2.104 223 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 223 D C 1.699 178.006 176.300 0.010 0.000 0.994 223 D CA 1.301 55.299 54.000 -0.003 0.000 0.830 223 D CB -0.084 40.709 40.800 -0.011 0.000 0.959 223 D HN 0.308 nan 8.370 nan 0.000 0.452 224 L N -0.087 121.152 121.223 0.027 0.000 2.591 224 L HA 0.042 4.381 4.340 -0.001 0.000 0.228 224 L C 0.104 177.006 176.870 0.054 0.000 1.133 224 L CA -0.105 54.763 54.840 0.047 0.000 0.880 224 L CB -0.169 41.929 42.059 0.065 0.000 1.033 224 L HN -0.049 nan 8.230 nan 0.000 0.450 225 D N 1.479 121.905 120.400 0.043 0.000 2.812 225 D HA -0.222 4.417 4.640 -0.001 0.000 0.237 225 D C -0.596 175.723 176.300 0.032 0.000 1.162 225 D CA 0.682 54.708 54.000 0.044 0.000 0.740 225 D CB -0.929 39.895 40.800 0.042 0.000 1.000 225 D HN 0.260 nan 8.370 nan 0.000 0.416 226 I N 1.368 121.967 120.570 0.049 0.000 2.752 226 I HA 0.460 4.629 4.170 -0.001 0.000 0.295 226 I C 0.098 176.290 176.117 0.125 0.000 1.219 226 I CA -1.288 60.020 61.300 0.014 0.000 1.030 226 I CB 1.686 39.699 38.000 0.021 0.000 1.259 226 I HN 0.106 nan 8.210 nan 0.000 0.423 227 F N 5.120 125.131 119.950 0.102 0.000 2.507 227 F HA 0.857 5.383 4.527 -0.001 0.000 0.327 227 F C -1.648 174.225 175.800 0.121 0.000 1.068 227 F CA -0.949 57.117 58.000 0.109 0.000 0.965 227 F CB 1.280 40.334 39.000 0.091 0.000 1.192 227 F HN 0.139 nan 8.300 nan 0.000 0.476 228 L N 3.062 124.621 121.223 0.560 0.000 2.341 228 L HA 0.602 4.941 4.340 -0.001 0.000 0.278 228 L C -0.738 176.303 176.870 0.283 0.000 1.005 228 L CA -0.723 54.309 54.840 0.319 0.000 0.818 228 L CB 2.288 44.489 42.059 0.237 0.000 1.259 228 L HN 0.916 nan 8.230 nan 0.000 0.418 229 S N 0.643 116.416 115.700 0.122 0.000 2.547 229 S HA 0.644 5.113 4.470 -0.001 0.000 0.281 229 S C -0.840 173.591 174.600 -0.282 0.000 1.118 229 S CA -0.726 57.455 58.200 -0.033 0.000 0.947 229 S CB 1.989 65.225 63.200 0.059 0.000 1.053 229 S HN 0.430 nan 8.310 nan 0.000 0.482 230 S N 1.823 117.350 115.700 -0.288 0.000 2.659 230 S HA 0.683 5.153 4.470 -0.001 0.000 0.312 230 S C -0.727 173.665 174.600 -0.347 0.000 1.114 230 S CA -0.514 57.502 58.200 -0.305 0.000 1.063 230 S CB 0.769 63.914 63.200 -0.091 0.000 0.996 230 S HN 1.524 nan 8.310 nan 0.000 0.478 231 V N 3.309 122.826 119.914 -0.661 0.000 2.914 231 V HA 0.762 4.881 4.120 -0.001 0.000 0.314 231 V C -1.638 174.290 176.094 -0.278 0.000 1.084 231 V CA -0.664 61.317 62.300 -0.531 0.000 0.963 231 V CB 2.223 33.561 31.823 -0.808 0.000 1.025 231 V HN 0.800 nan 8.190 nan 0.000 0.432 232 D N 4.656 125.000 120.400 -0.094 0.000 2.498 232 D HA 0.598 5.237 4.640 -0.001 0.000 0.247 232 D C -0.756 175.448 176.300 -0.161 0.000 1.070 232 D CA 0.125 54.085 54.000 -0.066 0.000 0.842 232 D CB 2.234 43.015 40.800 -0.031 0.000 1.361 232 D HN 0.637 nan 8.370 nan 0.000 0.484 233 I N 1.785 122.338 120.570 -0.028 0.000 2.476 233 I HA 0.180 4.349 4.170 -0.001 0.000 0.281 233 I C 0.044 176.174 176.117 0.020 0.000 1.040 233 I CA -0.664 60.619 61.300 -0.028 0.000 1.094 233 I CB 1.247 39.353 38.000 0.176 0.000 1.219 233 I HN 0.014 nan 8.210 nan 0.000 0.450 234 N N 5.677 124.377 118.700 -0.001 0.000 2.412 234 N HA -0.009 4.730 4.740 -0.001 0.000 0.254 234 N C 0.187 175.742 175.510 0.075 0.000 1.232 234 N CA -0.021 53.060 53.050 0.051 0.000 0.880 234 N CB 0.880 39.420 38.487 0.088 0.000 1.076 234 N HN 0.613 nan 8.380 nan 0.000 0.458 235 E N 1.020 121.259 120.200 0.065 0.000 2.508 235 E HA -0.142 4.207 4.350 -0.001 0.000 0.266 235 E C 1.138 177.768 176.600 0.051 0.000 1.010 235 E CA 0.889 57.323 56.400 0.058 0.000 0.955 235 E CB 0.229 29.958 29.700 0.049 0.000 0.946 235 E HN 0.777 nan 8.360 nan 0.000 0.454 236 G N 2.285 111.104 108.800 0.031 0.000 2.336 236 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.233 236 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.233 236 G C 0.379 175.255 174.900 -0.039 0.000 1.053 236 G CA 0.326 45.425 45.100 -0.001 0.000 0.625 236 G HN 0.944 nan 8.290 nan 0.000 0.511 237 A N 0.218 123.026 122.820 -0.020 0.000 2.249 237 A HA 0.947 5.266 4.320 -0.001 0.000 0.281 237 A C 0.269 177.878 177.584 0.043 0.000 1.127 237 A CA 0.503 52.506 52.037 -0.057 0.000 0.833 237 A CB 0.481 19.500 19.000 0.032 0.000 1.140 237 A HN 1.986 nan 8.150 nan 0.000 0.502 238 L N -2.088 119.193 121.223 0.097 0.000 2.582 238 L HA 0.697 5.036 4.340 -0.001 0.000 0.257 238 L C -1.424 175.610 176.870 0.273 0.000 0.974 238 L CA -1.053 53.883 54.840 0.161 0.000 0.851 238 L CB 1.594 43.694 42.059 0.069 0.000 1.424 238 L HN 0.595 nan 8.230 nan 0.000 0.412 239 L N 2.826 124.231 121.223 0.303 0.000 2.369 239 L HA 0.408 4.748 4.340 -0.001 0.000 0.279 239 L C -0.103 176.832 176.870 0.109 0.000 1.108 239 L CA 0.198 55.189 54.840 0.252 0.000 0.852 239 L CB 0.489 42.749 42.059 0.335 0.000 1.169 239 L HN 0.593 nan 8.230 nan 0.000 0.452 240 L N 7.439 128.689 121.223 0.044 0.000 2.543 240 L HA 0.035 4.374 4.340 -0.001 0.000 0.285 240 L C -1.739 175.255 176.870 0.206 0.000 1.236 240 L CA -1.298 53.589 54.840 0.077 0.000 0.871 240 L CB -0.174 41.868 42.059 -0.028 0.000 1.121 240 L HN 0.553 nan 8.230 nan 0.000 0.501 241 P HA -0.027 nan 4.420 nan 0.000 0.263 241 P C -0.953 176.456 177.300 0.182 0.000 1.175 241 P CA 0.722 63.885 63.100 0.104 0.000 0.761 241 P CB 0.354 32.101 31.700 0.078 0.000 0.794 242 H N 0.695 119.681 119.070 -0.140 0.000 2.904 242 H HA 0.529 5.084 4.556 -0.001 0.000 0.290 242 H C -1.698 173.632 175.328 0.003 0.000 1.437 242 H CA -0.940 54.941 56.048 -0.278 0.000 1.147 242 H CB 0.286 29.491 29.762 -0.928 0.000 1.824 242 H HN 0.332 nan 8.280 nan 0.000 0.505 243 F N -0.235 119.568 119.950 -0.245 0.000 2.619 243 F HA 0.507 5.033 4.527 -0.001 0.000 0.308 243 F C -1.231 174.578 175.800 0.014 0.000 1.097 243 F CA -1.120 56.825 58.000 -0.092 0.000 0.953 243 F CB 1.367 40.371 39.000 0.007 0.000 1.287 243 F HN 0.363 nan 8.300 nan 0.000 0.446 244 N N 1.724 120.575 118.700 0.252 0.000 2.488 244 N HA 0.095 4.834 4.740 -0.001 0.000 0.274 244 N C 0.975 176.649 175.510 0.273 0.000 1.111 244 N CA 0.550 53.723 53.050 0.206 0.000 0.974 244 N CB 1.933 40.587 38.487 0.279 0.000 1.089 244 N HN 0.925 nan 8.380 nan 0.000 0.465 245 S N 3.052 118.863 115.700 0.185 0.000 2.359 245 S HA -0.211 4.258 4.470 -0.001 0.000 0.224 245 S C 1.170 175.886 174.600 0.194 0.000 1.035 245 S CA 1.259 59.594 58.200 0.224 0.000 1.018 245 S CB -0.056 63.223 63.200 0.131 0.000 0.876 245 S HN 0.806 nan 8.310 nan 0.000 0.448 246 K N -0.081 120.413 120.400 0.157 0.000 2.562 246 K HA 0.576 4.895 4.320 -0.001 0.000 0.218 246 K C 0.391 177.051 176.600 0.100 0.000 1.374 246 K CA 0.203 56.562 56.287 0.121 0.000 0.996 246 K CB 0.408 32.967 32.500 0.098 0.000 1.127 246 K HN 0.324 nan 8.250 nan 0.000 0.603 247 A N 2.113 125.015 122.820 0.136 0.000 2.388 247 A HA 0.518 4.837 4.320 -0.001 0.000 0.257 247 A C -0.265 177.333 177.584 0.023 0.000 1.095 247 A CA -0.537 51.553 52.037 0.089 0.000 0.791 247 A CB 0.014 19.154 19.000 0.232 0.000 1.029 247 A HN 0.336 nan 8.150 nan 0.000 0.489 248 I N 2.855 123.374 120.570 -0.086 0.000 2.312 248 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 248 I C -0.601 175.399 176.117 -0.195 0.000 1.008 248 I CA -0.483 60.730 61.300 -0.146 0.000 1.226 248 I CB 1.479 39.367 38.000 -0.187 0.000 1.371 248 I HN 0.275 nan 8.210 nan 0.000 0.468 249 V N 7.746 127.575 119.914 -0.142 0.000 2.472 249 V HA 0.407 4.526 4.120 -0.001 0.000 0.290 249 V C 0.154 176.195 176.094 -0.088 0.000 1.037 249 V CA -0.466 61.774 62.300 -0.099 0.000 0.908 249 V CB 1.873 33.732 31.823 0.060 0.000 0.985 249 V HN 0.475 nan 8.190 nan 0.000 0.454 250 I N 6.283 126.833 120.570 -0.033 0.000 2.371 250 I HA 0.343 4.512 4.170 -0.001 0.000 0.282 250 I C -0.511 175.718 176.117 0.186 0.000 1.031 250 I CA -0.545 60.788 61.300 0.055 0.000 1.180 250 I CB 1.300 39.327 38.000 0.044 0.000 1.336 250 I HN 0.501 nan 8.210 nan 0.000 0.467 251 L N 7.891 129.247 121.223 0.222 0.000 2.322 251 L HA 0.853 5.193 4.340 -0.001 0.000 0.279 251 L C -0.343 176.697 176.870 0.284 0.000 1.036 251 L CA -0.515 54.485 54.840 0.266 0.000 0.807 251 L CB 1.695 43.890 42.059 0.226 0.000 1.226 251 L HN 0.354 nan 8.230 nan 0.000 0.433 252 V N 1.842 121.923 119.914 0.278 0.000 2.588 252 V HA 0.588 4.707 4.120 -0.001 0.000 0.304 252 V C -0.182 176.082 176.094 0.282 0.000 1.042 252 V CA -0.722 61.744 62.300 0.277 0.000 0.877 252 V CB 1.577 33.558 31.823 0.263 0.000 0.996 252 V HN 0.750 nan 8.190 nan 0.000 0.425 253 I N 4.469 125.199 120.570 0.267 0.000 2.452 253 I HA 0.218 4.387 4.170 -0.001 0.000 0.287 253 I C 1.226 177.468 176.117 0.208 0.000 1.079 253 I CA 0.548 62.001 61.300 0.255 0.000 1.387 253 I CB 0.165 38.295 38.000 0.218 0.000 1.404 253 I HN 1.009 nan 8.210 nan 0.000 0.522 254 N N 4.788 123.607 118.700 0.197 0.000 2.255 254 N HA -0.002 4.737 4.740 -0.001 0.000 0.192 254 N C 0.262 175.846 175.510 0.123 0.000 1.049 254 N CA 0.335 53.475 53.050 0.149 0.000 0.886 254 N CB 0.614 39.183 38.487 0.136 0.000 1.064 254 N HN 0.530 nan 8.380 nan 0.000 0.457 255 E N -0.263 120.009 120.200 0.120 0.000 2.249 255 E HA 0.374 4.723 4.350 -0.001 0.000 0.263 255 E C 0.326 176.991 176.600 0.109 0.000 0.950 255 E CA -0.315 56.143 56.400 0.097 0.000 0.827 255 E CB 1.393 31.139 29.700 0.076 0.000 1.220 255 E HN 0.558 nan 8.360 nan 0.000 0.411 256 G N 1.657 110.510 108.800 0.089 0.000 2.633 256 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.263 256 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.263 256 G C -0.815 174.147 174.900 0.102 0.000 1.310 256 G CA 0.473 45.626 45.100 0.089 0.000 0.914 256 G HN 0.607 nan 8.290 nan 0.000 0.569 257 D N -1.091 119.367 120.400 0.098 0.000 2.652 257 D HA 0.955 5.595 4.640 -0.001 0.000 0.285 257 D C 0.144 176.498 176.300 0.090 0.000 1.173 257 D CA 0.318 54.377 54.000 0.098 0.000 0.981 257 D CB 1.238 42.089 40.800 0.084 0.000 1.440 257 D HN 1.945 nan 8.370 nan 0.000 0.485 258 A N -0.297 122.568 122.820 0.074 0.000 2.490 258 A HA 0.566 4.886 4.320 -0.001 0.000 0.292 258 A C -1.912 175.684 177.584 0.020 0.000 1.047 258 A CA -0.969 51.100 52.037 0.054 0.000 0.632 258 A CB 0.919 19.960 19.000 0.068 0.000 1.323 258 A HN 0.438 nan 8.150 nan 0.000 0.448 259 N N 0.007 118.710 118.700 0.004 0.000 2.361 259 N HA 0.730 5.469 4.740 -0.001 0.000 0.302 259 N C -1.280 174.199 175.510 -0.051 0.000 1.074 259 N CA -0.165 52.871 53.050 -0.024 0.000 0.850 259 N CB 1.860 40.341 38.487 -0.009 0.000 1.228 259 N HN 0.584 nan 8.380 nan 0.000 0.491 260 I N 0.971 121.479 120.570 -0.103 0.000 2.582 260 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 260 I C -0.516 175.566 176.117 -0.059 0.000 1.066 260 I CA -0.537 60.674 61.300 -0.148 0.000 1.053 260 I CB 2.248 39.963 38.000 -0.476 0.000 1.241 260 I HN 0.256 nan 8.210 nan 0.000 0.421 261 E N 6.391 126.610 120.200 0.032 0.000 2.191 261 E HA 0.455 4.804 4.350 -0.001 0.000 0.263 261 E C -1.344 175.375 176.600 0.198 0.000 0.881 261 E CA -0.661 55.804 56.400 0.109 0.000 0.757 261 E CB 2.989 32.733 29.700 0.074 0.000 1.147 261 E HN 0.280 nan 8.360 nan 0.000 0.414 262 L N 4.330 125.731 121.223 0.296 0.000 2.333 262 L HA 0.548 4.887 4.340 -0.001 0.000 0.280 262 L C -1.231 175.841 176.870 0.337 0.000 1.004 262 L CA -0.759 54.298 54.840 0.362 0.000 0.820 262 L CB 1.733 44.068 42.059 0.459 0.000 1.247 262 L HN 0.421 nan 8.230 nan 0.000 0.416 263 V N 5.739 125.797 119.914 0.240 0.000 2.398 263 V HA 0.869 4.989 4.120 -0.001 0.000 0.286 263 V C 0.249 176.402 176.094 0.099 0.000 1.026 263 V CA 0.144 62.528 62.300 0.139 0.000 0.868 263 V CB 1.383 33.234 31.823 0.046 0.000 0.982 263 V HN 0.962 nan 8.190 nan 0.000 0.443 264 G N 6.098 114.977 108.800 0.132 0.000 2.932 264 G HA2 0.668 4.627 3.960 -0.001 0.000 0.283 264 G HA3 0.668 4.627 3.960 -0.001 0.000 0.283 264 G C -1.163 173.692 174.900 -0.075 0.000 1.336 264 G CA -0.769 44.343 45.100 0.019 0.000 1.056 264 G HN 0.585 nan 8.290 nan 0.000 0.522 265 I N 1.141 121.650 120.570 -0.101 0.000 2.448 265 I HA 0.270 4.440 4.170 -0.001 0.000 0.281 265 I C 0.413 176.540 176.117 0.017 0.000 1.027 265 I CA -0.890 60.369 61.300 -0.068 0.000 1.111 265 I CB 1.039 38.961 38.000 -0.130 0.000 1.236 265 I HN 0.545 nan 8.210 nan 0.000 0.452 302 L N 0.976 122.192 121.223 -0.013 0.000 2.462 302 L HA 0.260 4.599 4.340 -0.001 0.000 0.272 302 L C 0.896 177.755 176.870 -0.018 0.000 1.166 302 L CA 0.923 55.753 54.840 -0.017 0.000 0.880 302 L CB -0.280 41.763 42.059 -0.026 0.000 1.142 302 L HN 0.224 nan 8.230 nan 0.000 0.473 303 E N 2.049 122.239 120.200 -0.016 0.000 2.171 303 E HA 0.427 4.776 4.350 -0.001 0.000 0.271 303 E C -0.994 175.589 176.600 -0.029 0.000 0.916 303 E CA -0.896 55.493 56.400 -0.019 0.000 0.774 303 E CB 2.127 31.819 29.700 -0.013 0.000 1.128 303 E HN 0.248 nan 8.360 nan 0.000 0.403 304 V N 3.170 123.063 119.914 -0.036 0.000 2.555 304 V HA 0.041 4.161 4.120 -0.001 0.000 0.286 304 V C 0.089 176.143 176.094 -0.066 0.000 1.044 304 V CA 0.010 62.281 62.300 -0.049 0.000 1.026 304 V CB 1.063 32.861 31.823 -0.043 0.000 0.981 304 V HN 0.659 nan 8.190 nan 0.000 0.480 305 Q N 4.063 123.810 119.800 -0.087 0.000 2.266 305 Q HA 0.604 4.943 4.340 -0.001 0.000 0.261 305 Q C -0.678 175.152 176.000 -0.284 0.000 0.985 305 Q CA -0.523 55.165 55.803 -0.192 0.000 0.873 305 Q CB 1.638 30.281 28.738 -0.159 0.000 1.306 305 Q HN 0.702 nan 8.270 nan 0.000 0.447 306 R N 1.969 122.219 120.500 -0.417 0.000 2.670 306 R HA 0.530 4.869 4.340 -0.001 0.000 0.289 306 R C -1.357 174.666 176.300 -0.462 0.000 0.965 306 R CA -0.700 55.225 56.100 -0.291 0.000 0.899 306 R CB 1.560 31.787 30.300 -0.120 0.000 1.173 306 R HN 0.540 nan 8.270 nan 0.000 0.456 307 Y N 2.511 122.917 120.300 0.177 0.000 2.322 307 Y HA 0.403 4.952 4.550 -0.001 0.000 0.324 307 Y C -0.186 175.858 175.900 0.241 0.000 1.027 307 Y CA -0.963 57.280 58.100 0.240 0.000 1.179 307 Y CB 1.417 40.102 38.460 0.375 0.000 1.136 307 Y HN 0.394 nan 8.280 nan 0.000 0.449 308 R N 1.759 122.436 120.500 0.295 0.000 2.795 308 R HA 1.026 5.365 4.340 -0.001 0.000 0.275 308 R C -1.487 174.874 176.300 0.102 0.000 0.981 308 R CA -1.358 54.850 56.100 0.180 0.000 0.917 308 R CB 2.474 32.824 30.300 0.084 0.000 1.202 308 R HN 0.651 nan 8.270 nan 0.000 0.469 309 A N 1.179 123.997 122.820 -0.004 0.000 2.608 309 A HA 0.500 4.819 4.320 -0.001 0.000 0.292 309 A C -1.695 175.767 177.584 -0.203 0.000 1.066 309 A CA -0.901 51.007 52.037 -0.216 0.000 0.676 309 A CB 1.724 20.419 19.000 -0.510 0.000 1.277 309 A HN 0.661 nan 8.150 nan 0.000 0.413 310 E N 0.985 121.049 120.200 -0.227 0.000 2.115 310 E HA 0.583 4.932 4.350 -0.001 0.000 0.282 310 E C -0.829 175.769 176.600 -0.004 0.000 0.987 310 E CA -0.038 56.316 56.400 -0.078 0.000 0.797 310 E CB 1.115 30.799 29.700 -0.027 0.000 1.086 310 E HN 0.507 nan 8.360 nan 0.000 0.397 311 L N 1.347 122.622 121.223 0.086 0.000 2.344 311 L HA 0.668 5.007 4.340 -0.001 0.000 0.272 311 L C 0.290 177.271 176.870 0.185 0.000 1.035 311 L CA -0.663 54.316 54.840 0.232 0.000 0.807 311 L CB 1.508 43.700 42.059 0.222 0.000 1.237 311 L HN 0.409 nan 8.230 nan 0.000 0.442 312 S N -0.825 115.004 115.700 0.215 0.000 2.900 312 S HA 0.277 4.746 4.470 -0.001 0.000 0.320 312 S C -0.895 173.799 174.600 0.157 0.000 1.130 312 S CA -0.775 57.520 58.200 0.159 0.000 0.863 312 S CB 1.628 64.913 63.200 0.141 0.000 1.295 312 S HN 0.643 nan 8.310 nan 0.000 0.596 313 E N 0.423 120.695 120.200 0.120 0.000 2.413 313 E HA 0.086 4.435 4.350 -0.001 0.000 0.263 313 E C -0.795 175.866 176.600 0.103 0.000 1.015 313 E CA 0.370 56.833 56.400 0.105 0.000 0.916 313 E CB 0.098 29.840 29.700 0.069 0.000 0.947 313 E HN 0.513 nan 8.360 nan 0.000 0.440 314 D N 1.554 122.020 120.400 0.110 0.000 3.079 314 D HA -0.175 4.464 4.640 -0.001 0.000 0.214 314 D C -0.976 175.454 176.300 0.217 0.000 1.145 314 D CA 1.217 55.277 54.000 0.100 0.000 0.958 314 D CB -0.913 39.858 40.800 -0.049 0.000 1.117 314 D HN 0.453 nan 8.370 nan 0.000 0.416 315 D N -0.626 119.917 120.400 0.239 0.000 2.313 315 D HA 0.483 5.122 4.640 -0.001 0.000 0.247 315 D C 0.061 176.555 176.300 0.325 0.000 1.094 315 D CA -0.147 54.024 54.000 0.285 0.000 0.925 315 D CB 1.397 42.385 40.800 0.314 0.000 1.188 315 D HN -0.137 nan 8.370 nan 0.000 0.430 316 V N 2.742 122.854 119.914 0.329 0.000 2.709 316 V HA 0.510 4.629 4.120 -0.001 0.000 0.308 316 V C -0.971 175.415 176.094 0.488 0.000 1.062 316 V CA -0.851 61.667 62.300 0.364 0.000 0.901 316 V CB 1.824 33.801 31.823 0.257 0.000 1.003 316 V HN 0.401 nan 8.190 nan 0.000 0.425 317 F N 4.157 124.293 119.950 0.310 0.000 2.581 317 F HA 0.779 5.305 4.527 -0.001 0.000 0.311 317 F C -0.921 175.004 175.800 0.208 0.000 1.113 317 F CA -0.786 57.404 58.000 0.316 0.000 0.935 317 F CB 2.068 41.212 39.000 0.240 0.000 1.232 317 F HN 0.356 nan 8.300 nan 0.000 0.445 318 V N 7.182 127.140 119.914 0.073 0.000 2.495 318 V HA 0.652 4.771 4.120 -0.001 0.000 0.298 318 V C -1.237 174.766 176.094 -0.152 0.000 1.031 318 V CA -0.523 61.795 62.300 0.030 0.000 0.871 318 V CB 1.461 33.302 31.823 0.030 0.000 0.988 318 V HN 0.595 nan 8.190 nan 0.000 0.432 319 I N 8.907 129.354 120.570 -0.206 0.000 2.328 319 I HA 0.476 4.646 4.170 -0.001 0.000 0.287 319 I C -2.314 173.563 176.117 -0.400 0.000 1.012 319 I CA -2.199 58.863 61.300 -0.397 0.000 1.195 319 I CB 1.302 38.895 38.000 -0.679 0.000 1.350 319 I HN 0.474 nan 8.210 nan 0.000 0.464 320 P HA 0.110 nan 4.420 nan 0.000 0.268 320 P C -0.279 176.853 177.300 -0.279 0.000 1.205 320 P CA -0.235 62.483 63.100 -0.637 0.000 0.771 320 P CB 0.587 31.409 31.700 -1.464 0.000 0.858 321 A N 3.886 126.636 122.820 -0.117 0.000 2.587 321 A HA 0.293 4.612 4.320 -0.001 0.000 0.235 321 A C 1.463 179.178 177.584 0.219 0.000 1.044 321 A CA 0.818 52.893 52.037 0.064 0.000 0.754 321 A CB -1.368 17.665 19.000 0.055 0.000 0.968 321 A HN 0.815 nan 8.150 nan 0.000 0.509 322 A N 1.305 124.286 122.820 0.268 0.000 3.661 322 A HA -0.203 4.117 4.320 -0.001 0.000 0.269 322 A C 0.206 177.842 177.584 0.087 0.000 1.056 322 A CA 1.478 53.647 52.037 0.220 0.000 1.159 322 A CB -2.655 16.408 19.000 0.105 0.000 1.105 322 A HN 1.365 nan 8.150 nan 0.000 0.907 323 Y N 0.657 120.931 120.300 -0.042 0.000 2.531 323 Y HA 0.432 4.981 4.550 -0.001 0.000 0.347 323 Y C -2.063 173.874 175.900 0.061 0.000 1.024 323 Y CA -1.852 56.211 58.100 -0.061 0.000 1.306 323 Y CB 0.001 38.383 38.460 -0.130 0.000 1.149 323 Y HN 0.185 nan 8.280 nan 0.000 0.527 324 P HA 0.076 nan 4.420 nan 0.000 0.265 324 P C -0.837 176.646 177.300 0.304 0.000 1.193 324 P CA 0.307 63.537 63.100 0.216 0.000 0.765 324 P CB 0.321 32.071 31.700 0.083 0.000 0.823 325 F N 1.824 121.759 119.950 -0.026 0.000 2.741 325 F HA 0.768 5.294 4.527 -0.001 0.000 0.313 325 F C -2.159 173.654 175.800 0.021 0.000 1.153 325 F CA -1.465 56.529 58.000 -0.010 0.000 0.931 325 F CB 0.758 39.749 39.000 -0.015 0.000 1.335 325 F HN 0.218 nan 8.300 nan 0.000 0.460 326 V N 1.831 121.676 119.914 -0.115 0.000 2.841 326 V HA 0.803 4.922 4.120 -0.001 0.000 0.310 326 V C -1.836 174.236 176.094 -0.037 0.000 1.090 326 V CA -0.755 61.458 62.300 -0.146 0.000 0.930 326 V CB 2.267 34.079 31.823 -0.018 0.000 1.014 326 V HN 0.878 nan 8.190 nan 0.000 0.425 327 V N 6.183 126.097 119.914 -0.000 0.000 2.378 327 V HA 0.465 4.585 4.120 -0.001 0.000 0.288 327 V C -0.034 176.116 176.094 0.094 0.000 1.016 327 V CA -0.486 61.847 62.300 0.055 0.000 0.840 327 V CB 1.399 33.288 31.823 0.109 0.000 0.994 327 V HN 0.889 nan 8.190 nan 0.000 0.431 328 N N 3.560 122.294 118.700 0.056 0.000 2.511 328 N HA 0.555 5.294 4.740 -0.001 0.000 0.249 328 N C -0.012 175.538 175.510 0.065 0.000 0.971 328 N CA -0.505 52.581 53.050 0.060 0.000 0.938 328 N CB 1.180 39.684 38.487 0.030 0.000 1.131 328 N HN 0.815 nan 8.380 nan 0.000 0.505 329 A N 2.675 125.550 122.820 0.092 0.000 2.484 329 A HA 0.104 4.423 4.320 -0.001 0.000 0.268 329 A C 1.093 178.714 177.584 0.061 0.000 1.114 329 A CA -0.125 51.967 52.037 0.090 0.000 0.780 329 A CB -0.147 18.919 19.000 0.110 0.000 1.061 329 A HN 0.740 nan 8.150 nan 0.000 0.505 330 T N -0.407 114.181 114.554 0.057 0.000 3.244 330 T HA 0.471 4.820 4.350 -0.001 0.000 0.254 330 T C 0.269 174.997 174.700 0.048 0.000 1.024 330 T CA 0.319 62.446 62.100 0.044 0.000 0.920 330 T CB -1.138 67.752 68.868 0.038 0.000 1.042 330 T HN 1.913 nan 8.240 nan 0.000 0.572 331 S N -0.150 115.584 115.700 0.056 0.000 2.692 331 S HA 0.159 4.629 4.470 -0.001 0.000 0.266 331 S C -1.761 172.878 174.600 0.065 0.000 1.012 331 S CA -1.272 56.961 58.200 0.055 0.000 0.903 331 S CB -0.416 62.817 63.200 0.055 0.000 1.164 331 S HN 0.373 nan 8.310 nan 0.000 0.472 332 N N 0.296 119.032 118.700 0.059 0.000 2.411 332 N HA 0.350 5.090 4.740 -0.001 0.000 0.265 332 N C -0.916 174.642 175.510 0.081 0.000 1.266 332 N CA 0.014 53.101 53.050 0.061 0.000 0.889 332 N CB 0.234 38.750 38.487 0.048 0.000 1.069 332 N HN 0.490 nan 8.380 nan 0.000 0.476 333 L N 2.904 124.187 121.223 0.100 0.000 2.362 333 L HA 0.486 4.825 4.340 -0.001 0.000 0.271 333 L C -0.930 176.035 176.870 0.157 0.000 1.002 333 L CA -0.573 54.357 54.840 0.150 0.000 0.818 333 L CB 1.852 44.031 42.059 0.200 0.000 1.298 333 L HN 0.552 nan 8.230 nan 0.000 0.420 334 N N 3.268 122.080 118.700 0.187 0.000 2.572 334 N HA 0.498 5.238 4.740 -0.001 0.000 0.287 334 N C -1.674 173.954 175.510 0.198 0.000 1.136 334 N CA -0.523 52.602 53.050 0.125 0.000 0.900 334 N CB 0.804 39.331 38.487 0.066 0.000 1.484 334 N HN 0.396 nan 8.380 nan 0.000 0.526 335 F N 1.872 121.857 119.950 0.058 0.000 2.556 335 F HA 0.779 5.306 4.527 -0.001 0.000 0.327 335 F C -1.133 174.640 175.800 -0.044 0.000 1.059 335 F CA -1.394 56.633 58.000 0.044 0.000 0.953 335 F CB 0.848 39.904 39.000 0.094 0.000 1.227 335 F HN 0.256 nan 8.300 nan 0.000 0.478 336 L N 2.608 123.857 121.223 0.044 0.000 2.334 336 L HA 0.933 5.272 4.340 -0.001 0.000 0.275 336 L C -0.920 175.859 176.870 -0.153 0.000 1.036 336 L CA -0.629 54.038 54.840 -0.288 0.000 0.807 336 L CB 1.373 43.148 42.059 -0.474 0.000 1.231 336 L HN 1.052 nan 8.230 nan 0.000 0.438 337 A N 3.970 126.599 122.820 -0.317 0.000 2.422 337 A HA 0.720 5.039 4.320 -0.001 0.000 0.302 337 A C -1.564 175.798 177.584 -0.370 0.000 1.041 337 A CA -0.368 51.593 52.037 -0.126 0.000 0.708 337 A CB 0.725 19.876 19.000 0.253 0.000 1.257 337 A HN 0.593 nan 8.150 nan 0.000 0.414 338 F N 1.571 121.484 119.950 -0.062 0.000 2.361 338 F HA 0.507 5.034 4.527 -0.001 0.000 0.364 338 F C 1.166 176.670 175.800 -0.494 0.000 1.117 338 F CA -0.242 57.627 58.000 -0.220 0.000 1.071 338 F CB 2.177 41.063 39.000 -0.190 0.000 1.188 338 F HN 0.694 nan 8.300 nan 0.000 0.464 339 G N 5.729 114.007 108.800 -0.870 0.000 2.391 339 G HA2 0.447 4.406 3.960 -0.001 0.000 0.305 339 G HA3 0.447 4.406 3.960 -0.001 0.000 0.305 339 G C -0.285 174.181 174.900 -0.723 0.000 1.072 339 G CA -0.382 43.785 45.100 -1.554 0.000 1.016 339 G HN 0.370 nan 8.290 nan 0.000 0.418 340 I N 1.995 122.281 120.570 -0.474 0.000 2.440 340 I HA 0.207 4.376 4.170 -0.001 0.000 0.294 340 I C 1.120 177.123 176.117 -0.190 0.000 0.995 340 I CA -0.410 60.672 61.300 -0.363 0.000 1.306 340 I CB 0.921 38.639 38.000 -0.470 0.000 1.407 340 I HN 0.781 nan 8.210 nan 0.000 0.501 341 N N 3.191 121.835 118.700 -0.093 0.000 2.727 341 N HA -0.211 4.528 4.740 -0.001 0.000 0.251 341 N C 0.815 176.338 175.510 0.022 0.000 1.040 341 N CA 0.504 53.547 53.050 -0.012 0.000 0.712 341 N CB -0.006 38.477 38.487 -0.006 0.000 0.912 341 N HN 0.806 nan 8.380 nan 0.000 0.545 342 A N 0.457 123.297 122.820 0.034 0.000 1.970 342 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 342 A C 0.885 178.570 177.584 0.167 0.000 1.170 342 A CA 0.888 53.018 52.037 0.155 0.000 0.645 342 A CB -0.092 19.033 19.000 0.209 0.000 0.816 342 A HN 0.645 nan 8.150 nan 0.000 0.447 343 E N 0.753 121.016 120.200 0.106 0.000 2.820 343 E HA -0.063 4.286 4.350 -0.001 0.000 0.251 343 E C 0.068 176.717 176.600 0.081 0.000 0.944 343 E CA 0.985 57.435 56.400 0.083 0.000 0.955 343 E CB -0.607 29.127 29.700 0.056 0.000 0.904 343 E HN 0.458 nan 8.360 nan 0.000 0.513 344 N N 1.781 120.524 118.700 0.071 0.000 2.741 344 N HA -0.307 4.432 4.740 -0.001 0.000 0.251 344 N C -0.626 174.926 175.510 0.069 0.000 1.112 344 N CA 1.001 54.086 53.050 0.058 0.000 0.750 344 N CB -1.329 37.186 38.487 0.047 0.000 1.119 344 N HN 0.653 nan 8.380 nan 0.000 0.561 345 N N 0.844 119.605 118.700 0.103 0.000 2.407 345 N HA -0.009 4.730 4.740 -0.001 0.000 0.250 345 N C -0.448 175.097 175.510 0.059 0.000 1.236 345 N CA 0.596 53.716 53.050 0.118 0.000 0.879 345 N CB 0.442 39.064 38.487 0.224 0.000 1.088 345 N HN 0.126 nan 8.380 nan 0.000 0.450 346 Q N 2.098 121.927 119.800 0.048 0.000 2.331 346 Q HA 0.313 4.653 4.340 -0.001 0.000 0.267 346 Q C -1.103 174.864 176.000 -0.054 0.000 1.006 346 Q CA -0.546 55.256 55.803 -0.002 0.000 0.818 346 Q CB 1.208 29.949 28.738 0.005 0.000 1.276 346 Q HN 0.513 nan 8.270 nan 0.000 0.450 347 R N 2.476 122.918 120.500 -0.098 0.000 2.229 347 R HA 0.465 4.804 4.340 -0.001 0.000 0.332 347 R C -1.130 174.971 176.300 -0.331 0.000 0.989 347 R CA -0.190 55.786 56.100 -0.206 0.000 0.842 347 R CB 0.327 30.521 30.300 -0.176 0.000 1.119 347 R HN 0.552 nan 8.270 nan 0.000 0.456 348 N N 3.944 122.287 118.700 -0.595 0.000 2.417 348 N HA 0.289 5.028 4.740 -0.001 0.000 0.274 348 N C -1.411 173.714 175.510 -0.641 0.000 0.987 348 N CA -0.324 52.360 53.050 -0.610 0.000 0.912 348 N CB 0.986 38.964 38.487 -0.849 0.000 1.177 348 N HN 0.295 nan 8.380 nan 0.000 0.490 349 F N 0.919 120.751 119.950 -0.196 0.000 2.377 349 F HA 0.365 4.891 4.527 -0.001 0.000 0.328 349 F C 1.216 176.976 175.800 -0.066 0.000 1.094 349 F CA -0.714 57.215 58.000 -0.118 0.000 1.093 349 F CB 1.081 39.968 39.000 -0.189 0.000 1.214 349 F HN 0.347 nan 8.300 nan 0.000 0.518 350 L N 2.135 123.464 121.223 0.176 0.000 2.728 350 L HA 0.538 4.877 4.340 -0.001 0.000 0.238 350 L C 0.036 176.946 176.870 0.067 0.000 1.143 350 L CA -0.055 54.860 54.840 0.126 0.000 0.937 350 L CB -0.137 42.010 42.059 0.147 0.000 1.225 350 L HN 0.629 nan 8.230 nan 0.000 0.507 351 A N -0.438 122.408 122.820 0.042 0.000 2.594 351 A HA 0.753 5.072 4.320 -0.001 0.000 0.296 351 A C -0.245 177.266 177.584 -0.122 0.000 1.061 351 A CA 0.017 52.032 52.037 -0.036 0.000 0.689 351 A CB 1.122 20.101 19.000 -0.035 0.000 1.280 351 A HN 0.200 nan 8.150 nan 0.000 0.406 352 G N 0.202 108.909 108.800 -0.156 0.000 2.479 352 G HA2 0.188 4.147 3.960 -0.001 0.000 0.686 352 G HA3 0.188 4.147 3.960 -0.001 0.000 0.686 352 G C 0.152 174.907 174.900 -0.243 0.000 1.295 352 G CA 0.402 45.351 45.100 -0.252 0.000 0.922 352 G HN 1.124 nan 8.290 nan 0.000 0.582 353 E N -0.278 119.750 120.200 -0.286 0.000 2.170 353 E HA 0.113 4.462 4.350 -0.001 0.000 0.191 353 E C 0.970 177.419 176.600 -0.252 0.000 0.981 353 E CA 0.940 57.204 56.400 -0.226 0.000 0.830 353 E CB 0.003 29.587 29.700 -0.193 0.000 0.775 353 E HN 0.464 nan 8.360 nan 0.000 0.470 354 K N 0.816 120.962 120.400 -0.424 0.000 2.164 354 K HA 0.146 4.466 4.320 -0.001 0.000 0.258 354 K C -0.806 175.619 176.600 -0.291 0.000 0.951 354 K CA -0.462 55.610 56.287 -0.359 0.000 0.844 354 K CB 1.410 33.654 32.500 -0.427 0.000 1.099 354 K HN -0.113 nan 8.250 nan 0.000 0.435 355 D N 1.130 121.497 120.400 -0.055 0.000 2.811 355 D HA -0.196 4.443 4.640 -0.001 0.000 0.231 355 D C -0.533 175.816 176.300 0.081 0.000 1.157 355 D CA 0.848 54.896 54.000 0.080 0.000 0.716 355 D CB -0.988 39.987 40.800 0.291 0.000 1.077 355 D HN 0.509 nan 8.370 nan 0.000 0.428 356 N N 0.895 119.595 118.700 -0.001 0.000 2.663 356 N HA 0.106 4.845 4.740 -0.001 0.000 0.250 356 N C 1.293 176.822 175.510 0.031 0.000 1.129 356 N CA -0.064 52.995 53.050 0.016 0.000 0.995 356 N CB 0.868 39.334 38.487 -0.035 0.000 1.324 356 N HN 0.030 nan 8.380 nan 0.000 0.512 357 V N 4.088 124.024 119.914 0.038 0.000 2.370 357 V HA -0.265 3.854 4.120 -0.001 0.000 0.252 357 V C 1.975 178.115 176.094 0.078 0.000 1.068 357 V CA 1.814 64.142 62.300 0.047 0.000 1.061 357 V CB -0.044 31.803 31.823 0.039 0.000 0.656 357 V HN 0.492 nan 8.190 nan 0.000 0.455 358 V N -0.010 119.963 119.914 0.098 0.000 2.343 358 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 358 V C 2.466 178.621 176.094 0.102 0.000 1.051 358 V CA 2.451 64.829 62.300 0.129 0.000 1.036 358 V CB -0.831 31.076 31.823 0.140 0.000 0.654 358 V HN 0.522 nan 8.190 nan 0.000 0.451 359 R N -0.352 120.183 120.500 0.058 0.000 2.316 359 R HA -0.028 4.311 4.340 -0.001 0.000 0.202 359 R C 1.904 178.225 176.300 0.035 0.000 1.029 359 R CA 0.396 56.518 56.100 0.037 0.000 1.018 359 R CB -0.068 30.234 30.300 0.003 0.000 0.888 359 R HN 0.498 nan 8.270 nan 0.000 0.471 360 Q N 0.166 119.991 119.800 0.041 0.000 2.360 360 Q HA 0.159 4.498 4.340 -0.001 0.000 0.202 360 Q C 0.322 176.345 176.000 0.038 0.000 0.915 360 Q CA 0.270 56.093 55.803 0.033 0.000 0.943 360 Q CB 0.559 29.315 28.738 0.030 0.000 1.064 360 Q HN 0.346 nan 8.270 nan 0.000 0.511 361 I N 2.109 122.710 120.570 0.052 0.000 2.529 361 I HA -0.007 4.163 4.170 -0.001 0.000 0.284 361 I C 0.572 176.711 176.117 0.036 0.000 1.082 361 I CA -0.129 61.197 61.300 0.043 0.000 1.406 361 I CB 0.651 38.683 38.000 0.054 0.000 1.405 361 I HN -0.079 nan 8.210 nan 0.000 0.548 362 E N 5.540 125.753 120.200 0.021 0.000 2.452 362 E HA -0.039 4.311 4.350 -0.001 0.000 0.261 362 E C 0.822 177.435 176.600 0.022 0.000 0.987 362 E CA 0.013 56.423 56.400 0.017 0.000 0.926 362 E CB 0.647 30.352 29.700 0.008 0.000 0.934 362 E HN 0.469 nan 8.360 nan 0.000 0.452 363 R N 2.371 122.886 120.500 0.025 0.000 2.136 363 R HA -0.300 4.039 4.340 -0.001 0.000 0.242 363 R C 2.176 178.491 176.300 0.025 0.000 1.131 363 R CA 2.079 58.198 56.100 0.031 0.000 0.937 363 R CB -0.270 30.045 30.300 0.024 0.000 0.863 363 R HN 0.497 nan 8.270 nan 0.000 0.435 364 Q N 0.009 119.817 119.800 0.013 0.000 2.062 364 Q HA -0.166 4.174 4.340 -0.001 0.000 0.209 364 Q C 2.178 178.173 176.000 -0.008 0.000 0.996 364 Q CA 1.904 57.709 55.803 0.004 0.000 0.859 364 Q CB -0.592 28.146 28.738 -0.001 0.000 0.920 364 Q HN 0.193 nan 8.270 nan 0.000 0.415 365 V N 0.808 120.712 119.914 -0.017 0.000 2.490 365 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 365 V C 2.169 178.215 176.094 -0.080 0.000 1.061 365 V CA 1.979 64.251 62.300 -0.047 0.000 1.064 365 V CB -0.694 31.102 31.823 -0.044 0.000 0.670 365 V HN 0.416 nan 8.190 nan 0.000 0.461 366 Q N -0.395 119.391 119.800 -0.024 0.000 2.046 366 Q HA -0.207 4.132 4.340 -0.001 0.000 0.200 366 Q C 2.417 178.448 176.000 0.052 0.000 0.975 366 Q CA 1.372 57.189 55.803 0.023 0.000 0.836 366 Q CB -0.281 28.552 28.738 0.159 0.000 0.896 366 Q HN 0.540 nan 8.270 nan 0.000 0.428 367 E N 0.538 120.771 120.200 0.056 0.000 2.333 367 E HA -0.160 4.190 4.350 -0.001 0.000 0.198 367 E C 1.526 178.134 176.600 0.015 0.000 1.007 367 E CA 0.635 57.071 56.400 0.060 0.000 0.845 367 E CB 0.261 29.985 29.700 0.040 0.000 0.766 367 E HN 0.181 nan 8.360 nan 0.000 0.507 368 L N -0.412 120.787 121.223 -0.040 0.000 2.253 368 L HA 0.144 4.483 4.340 -0.001 0.000 0.205 368 L C 2.237 179.024 176.870 -0.138 0.000 1.078 368 L CA 1.226 56.025 54.840 -0.068 0.000 0.805 368 L CB -0.685 41.334 42.059 -0.066 0.000 0.963 368 L HN 0.015 nan 8.230 nan 0.000 0.459 369 A N -1.265 121.384 122.820 -0.286 0.000 1.970 369 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 369 A C 0.775 178.041 177.584 -0.531 0.000 1.170 369 A CA 0.698 52.422 52.037 -0.522 0.000 0.645 369 A CB -0.406 18.058 19.000 -0.894 0.000 0.816 369 A HN 0.215 nan 8.150 nan 0.000 0.447 370 F N -1.439 118.510 119.950 -0.002 0.000 2.541 370 F HA 0.418 4.945 4.527 -0.001 0.000 0.331 370 F C -1.081 174.717 175.800 -0.003 0.000 1.057 370 F CA -2.220 55.779 58.000 -0.003 0.000 0.975 370 F CB 1.059 40.058 39.000 -0.002 0.000 1.246 370 F HN -0.120 nan 8.300 nan 0.000 0.484 371 P HA 0.016 nan 4.420 nan 0.000 0.220 371 P C 0.703 178.054 177.300 0.086 0.000 1.152 371 P CA 0.710 63.872 63.100 0.102 0.000 0.812 371 P CB 0.011 31.756 31.700 0.075 0.000 0.792 372 G N 0.739 109.599 108.800 0.100 0.000 2.631 372 G HA2 0.268 4.227 3.960 -0.001 0.000 0.271 372 G HA3 0.268 4.227 3.960 -0.001 0.000 0.271 372 G C 0.114 175.056 174.900 0.070 0.000 1.302 372 G CA 0.084 45.221 45.100 0.062 0.000 1.002 372 G HN 0.376 nan 8.290 nan 0.000 0.519 373 S N -1.485 114.243 115.700 0.046 0.000 2.707 373 S HA 0.528 4.997 4.470 -0.001 0.000 0.276 373 S C 1.633 176.265 174.600 0.053 0.000 1.179 373 S CA 0.274 58.500 58.200 0.043 0.000 0.992 373 S CB 1.458 64.673 63.200 0.025 0.000 1.030 373 S HN 1.308 nan 8.310 nan 0.000 0.554 374 A N 0.094 122.942 122.820 0.046 0.000 2.019 374 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 374 A C 2.252 179.857 177.584 0.035 0.000 1.164 374 A CA 1.739 53.805 52.037 0.050 0.000 0.644 374 A CB -1.035 17.986 19.000 0.036 0.000 0.805 374 A HN 0.937 nan 8.150 nan 0.000 0.449 375 Q N -0.677 119.137 119.800 0.023 0.000 2.096 375 Q HA -0.164 4.175 4.340 -0.001 0.000 0.197 375 Q C 0.917 176.920 176.000 0.004 0.000 0.964 375 Q CA 1.476 57.285 55.803 0.011 0.000 0.838 375 Q CB -0.069 28.673 28.738 0.007 0.000 0.906 375 Q HN 0.532 nan 8.270 nan 0.000 0.444 376 D N -0.238 120.165 120.400 0.005 0.000 2.312 376 D HA -0.076 4.563 4.640 -0.001 0.000 0.211 376 D C 1.775 178.061 176.300 -0.023 0.000 0.964 376 D CA 0.494 54.489 54.000 -0.009 0.000 0.877 376 D CB 0.295 41.091 40.800 -0.007 0.000 0.924 376 D HN 0.111 nan 8.370 nan 0.000 0.515 377 V N 0.460 120.370 119.914 -0.006 0.000 2.346 377 V HA -0.134 3.985 4.120 -0.001 0.000 0.244 377 V C 2.360 178.434 176.094 -0.033 0.000 1.037 377 V CA 1.339 63.622 62.300 -0.029 0.000 1.029 377 V CB -0.287 31.572 31.823 0.060 0.000 0.663 377 V HN 0.171 nan 8.190 nan 0.000 0.454 378 E N 0.320 120.518 120.200 -0.004 0.000 2.152 378 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 378 E C 2.432 179.017 176.600 -0.024 0.000 0.983 378 E CA 0.876 57.270 56.400 -0.009 0.000 0.818 378 E CB -0.032 29.669 29.700 0.002 0.000 0.758 378 E HN 0.421 nan 8.360 nan 0.000 0.467 379 R N 0.650 121.136 120.500 -0.023 0.000 2.083 379 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 379 R C 2.537 178.813 176.300 -0.040 0.000 1.137 379 R CA 1.380 57.463 56.100 -0.027 0.000 0.951 379 R CB -0.322 29.964 30.300 -0.023 0.000 0.851 379 R HN 0.294 nan 8.270 nan 0.000 0.434 380 L N 0.741 121.932 121.223 -0.053 0.000 1.988 380 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 380 L C 2.134 178.960 176.870 -0.073 0.000 1.071 380 L CA 1.270 56.067 54.840 -0.070 0.000 0.744 380 L CB -0.228 41.771 42.059 -0.100 0.000 0.893 380 L HN 0.279 nan 8.230 nan 0.000 0.433 381 L N -0.106 121.071 121.223 -0.077 0.000 2.447 381 L HA -0.211 4.129 4.340 -0.001 0.000 0.225 381 L C 1.898 178.733 176.870 -0.058 0.000 1.148 381 L CA 0.988 55.787 54.840 -0.069 0.000 0.808 381 L CB -0.479 41.548 42.059 -0.053 0.000 0.928 381 L HN 0.308 nan 8.230 nan 0.000 0.448 382 K N -0.362 120.007 120.400 -0.051 0.000 2.358 382 K HA 0.085 4.405 4.320 -0.001 0.000 0.200 382 K C 1.343 177.914 176.600 -0.049 0.000 1.030 382 K CA -0.090 56.168 56.287 -0.048 0.000 1.097 382 K CB 0.452 32.930 32.500 -0.037 0.000 0.862 382 K HN 0.239 nan 8.250 nan 0.000 0.534 383 K N 0.905 121.274 120.400 -0.051 0.000 2.432 383 K HA -0.073 4.246 4.320 -0.001 0.000 0.196 383 K C 0.703 177.272 176.600 -0.051 0.000 1.038 383 K CA 0.548 56.807 56.287 -0.047 0.000 0.986 383 K CB 0.173 32.645 32.500 -0.046 0.000 0.782 383 K HN -0.063 nan 8.250 nan 0.000 0.485 384 Q N 1.293 121.055 119.800 -0.063 0.000 2.466 384 Q HA 0.128 4.467 4.340 -0.001 0.000 0.242 384 Q C 0.101 176.052 176.000 -0.081 0.000 1.046 384 Q CA -0.047 55.713 55.803 -0.072 0.000 0.841 384 Q CB 0.803 29.488 28.738 -0.088 0.000 1.193 384 Q HN -0.059 nan 8.270 nan 0.000 0.508 385 R N 1.783 122.246 120.500 -0.061 0.000 2.307 385 R HA 0.040 4.379 4.340 -0.001 0.000 0.199 385 R C -0.146 176.106 176.300 -0.081 0.000 1.000 385 R CA 0.304 56.365 56.100 -0.065 0.000 1.023 385 R CB 0.524 30.801 30.300 -0.039 0.000 0.908 385 R HN 0.528 nan 8.270 nan 0.000 0.473 386 E N -0.146 120.010 120.200 -0.074 0.000 2.351 386 E HA 0.214 4.563 4.350 -0.001 0.000 0.255 386 E C -0.763 175.696 176.600 -0.236 0.000 1.188 386 E CA 0.147 56.502 56.400 -0.076 0.000 0.940 386 E CB 1.205 30.925 29.700 0.033 0.000 1.094 386 E HN -0.157 nan 8.360 nan 0.000 0.474 387 S N -0.052 115.450 115.700 -0.329 0.000 2.536 387 S HA 0.354 4.823 4.470 -0.001 0.000 0.271 387 S C -0.765 173.317 174.600 -0.864 0.000 1.134 387 S CA -0.603 57.121 58.200 -0.794 0.000 0.897 387 S CB 0.598 63.161 63.200 -1.061 0.000 1.094 387 S HN 0.751 nan 8.310 nan 0.000 0.473 388 Y N -0.260 119.463 120.300 -0.962 0.000 2.723 388 Y HA -0.374 4.175 4.550 -0.001 0.000 0.485 388 Y C 0.022 175.430 175.900 -0.820 0.000 1.075 388 Y CA 1.644 58.962 58.100 -1.303 0.000 3.005 388 Y CB -1.027 36.567 38.460 -1.442 0.000 0.954 388 Y HN 0.591 nan 8.280 nan 0.000 0.570 389 F N 0.654 120.614 119.950 0.016 0.000 2.482 389 F HA 0.614 5.140 4.527 -0.001 0.000 0.331 389 F C 0.050 175.939 175.800 0.147 0.000 1.115 389 F CA -1.020 57.056 58.000 0.128 0.000 0.955 389 F CB 1.917 41.075 39.000 0.263 0.000 1.136 389 F HN -0.038 nan 8.300 nan 0.000 0.452 390 V N -0.799 119.189 119.914 0.124 0.000 2.925 390 V HA 0.634 4.753 4.120 -0.001 0.000 0.311 390 V C -1.087 174.582 176.094 -0.708 0.000 1.104 390 V CA -0.794 61.361 62.300 -0.241 0.000 0.954 390 V CB 1.993 33.728 31.823 -0.146 0.000 1.022 390 V HN 0.571 nan 8.190 nan 0.000 0.427 391 D N 1.726 121.325 120.400 -1.335 0.000 2.341 391 D HA 0.771 5.410 4.640 -0.001 0.000 0.245 391 D C 0.139 176.199 176.300 -0.401 0.000 1.106 391 D CA 0.955 54.352 54.000 -1.005 0.000 0.905 391 D CB 1.800 42.010 40.800 -0.983 0.000 1.202 391 D HN 1.221 nan 8.370 nan 0.000 0.426 392 A N 0.000 122.674 122.820 -0.243 0.000 2.254 392 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 392 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 392 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486