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 3e3g_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXXTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 D N 1.585 122.000 120.400 0.024 0.000 2.149 2 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 2 D C 1.283 177.603 176.300 0.033 0.000 0.972 2 D CA 1.357 55.373 54.000 0.026 0.000 0.835 2 D CB 0.587 41.398 40.800 0.017 0.000 0.966 2 D HN 0.431 nan 8.370 nan 0.000 0.476 3 K N 0.599 121.014 120.400 0.026 0.000 2.034 3 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 3 K C 2.162 178.779 176.600 0.028 0.000 1.051 3 K CA 0.753 57.051 56.287 0.018 0.000 0.931 3 K CB -0.294 32.211 32.500 0.008 0.000 0.715 3 K HN 0.285 nan 8.250 nan 0.000 0.446 4 I N 1.411 122.013 120.570 0.053 0.000 2.286 4 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 4 I C 2.198 178.435 176.117 0.201 0.000 1.104 4 I CA 1.084 62.439 61.300 0.093 0.000 1.397 4 I CB -0.798 37.280 38.000 0.130 0.000 1.072 4 I HN 0.177 nan 8.210 nan 0.000 0.417 5 K N 0.446 120.952 120.400 0.177 0.000 2.044 5 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 5 K C 2.111 178.804 176.600 0.155 0.000 1.049 5 K CA 1.857 58.249 56.287 0.176 0.000 0.927 5 K CB -0.228 32.322 32.500 0.083 0.000 0.713 5 K HN 0.149 nan 8.250 nan 0.000 0.443 6 Q N 1.300 121.155 119.800 0.091 0.000 2.096 6 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 6 Q C 1.880 177.918 176.000 0.062 0.000 0.982 6 Q CA 1.383 57.224 55.803 0.064 0.000 0.850 6 Q CB -0.245 28.513 28.738 0.034 0.000 0.901 6 Q HN 0.362 nan 8.270 nan 0.000 0.422 7 L N -0.959 120.285 121.223 0.036 0.000 2.056 7 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 7 L C 1.758 178.591 176.870 -0.061 0.000 1.078 7 L CA 1.020 55.829 54.840 -0.052 0.000 0.749 7 L CB -0.212 41.764 42.059 -0.138 0.000 0.901 7 L HN 0.254 nan 8.230 nan 0.000 0.433 8 F N -0.204 119.772 119.950 0.043 0.000 2.134 8 F HA -0.195 4.332 4.527 0.000 0.000 0.299 8 F C 2.546 178.419 175.800 0.122 0.000 1.097 8 F CA 1.276 59.325 58.000 0.081 0.000 1.264 8 F CB -0.857 38.187 39.000 0.073 0.000 1.001 8 F HN 0.145 nan 8.300 nan 0.000 0.479 9 A N 0.278 123.254 122.820 0.260 0.000 1.877 9 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 9 A C 2.086 179.777 177.584 0.179 0.000 1.186 9 A CA 2.048 54.190 52.037 0.175 0.000 0.620 9 A CB -0.888 18.169 19.000 0.094 0.000 0.822 9 A HN 0.352 nan 8.150 nan 0.000 0.443 10 N N 0.447 119.224 118.700 0.128 0.000 2.104 10 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 10 N C 1.673 177.286 175.510 0.172 0.000 1.024 10 N CA 1.526 54.642 53.050 0.111 0.000 0.853 10 N CB -0.613 37.895 38.487 0.035 0.000 1.008 10 N HN 0.749 nan 8.380 nan 0.000 0.424 11 N N -0.426 118.372 118.700 0.164 0.000 2.171 11 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 11 N C 1.767 177.484 175.510 0.345 0.000 1.021 11 N CA 0.616 53.798 53.050 0.220 0.000 0.854 11 N CB -0.242 38.302 38.487 0.094 0.000 0.994 11 N HN 0.277 nan 8.380 nan 0.000 0.426 12 Y N 1.338 121.758 120.300 0.200 0.000 2.165 12 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 12 Y C 3.105 179.082 175.900 0.129 0.000 1.155 12 Y CA 1.991 60.187 58.100 0.161 0.000 1.164 12 Y CB -0.383 38.157 38.460 0.134 0.000 0.978 12 Y HN 0.097 nan 8.280 nan 0.000 0.513 13 S N -0.649 115.270 115.700 0.364 0.000 2.368 13 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 13 S C 1.755 176.474 174.600 0.199 0.000 1.029 13 S CA 1.479 59.825 58.200 0.244 0.000 0.988 13 S CB -0.763 62.549 63.200 0.187 0.000 0.838 13 S HN 0.702 nan 8.310 nan 0.000 0.462 14 W N 2.092 123.425 121.300 0.054 0.000 2.354 14 W HA -0.004 4.656 4.660 -0.000 0.000 0.315 14 W C 2.411 178.929 176.519 -0.001 0.000 1.206 14 W CA 1.765 59.120 57.345 0.018 0.000 1.290 14 W CB -0.976 28.487 29.460 0.004 0.000 1.152 14 W HN 0.312 nan 8.180 nan 0.000 0.489 15 A N 0.112 122.894 122.820 -0.062 0.000 1.858 15 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 15 A C 1.919 179.296 177.584 -0.345 0.000 1.190 15 A CA 2.187 53.984 52.037 -0.401 0.000 0.617 15 A CB -1.266 17.682 19.000 -0.087 0.000 0.827 15 A HN 0.460 nan 8.150 nan 0.000 0.443 16 Q N -0.297 119.393 119.800 -0.183 0.000 2.234 16 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 16 Q C 1.900 177.827 176.000 -0.122 0.000 0.980 16 Q CA 1.382 57.110 55.803 -0.126 0.000 0.869 16 Q CB -0.310 28.429 28.738 0.002 0.000 0.912 16 Q HN 0.594 nan 8.270 nan 0.000 0.436 17 R N -0.443 119.968 120.500 -0.148 0.000 2.362 17 R HA 0.029 4.369 4.340 -0.000 0.000 0.204 17 R C -0.459 175.719 176.300 -0.203 0.000 1.088 17 R CA 0.242 56.256 56.100 -0.144 0.000 1.121 17 R CB -0.145 30.079 30.300 -0.127 0.000 0.954 17 R HN 0.264 nan 8.270 nan 0.000 0.478 35 P HA 0.487 nan 4.420 nan 0.000 0.279 35 P C -0.149 176.909 177.300 -0.403 0.000 1.252 35 P CA -0.343 62.641 63.100 -0.193 0.000 0.811 35 P CB 0.931 32.631 31.700 -0.001 0.000 1.035 36 H N -0.391 118.696 119.070 0.028 0.000 2.893 36 H HA 0.223 4.779 4.556 -0.000 0.000 0.270 36 H C -0.345 174.739 175.328 -0.407 0.000 1.095 36 H CA 0.325 56.241 56.048 -0.221 0.000 1.186 36 H CB 0.335 29.891 29.762 -0.343 0.000 1.562 36 H HN 0.425 nan 8.280 nan 0.000 0.536 37 Y N 0.527 120.984 120.300 0.261 0.000 2.421 37 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 37 Y C -0.579 175.501 175.900 0.299 0.000 0.996 37 Y CA -1.138 57.138 58.100 0.292 0.000 1.046 37 Y CB 2.153 40.801 38.460 0.313 0.000 1.226 37 Y HN -0.143 nan 8.280 nan 0.000 0.445 38 L N 4.341 125.815 121.223 0.418 0.000 2.264 38 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 38 L C -1.273 175.820 176.870 0.372 0.000 1.044 38 L CA -0.669 54.412 54.840 0.402 0.000 0.807 38 L CB 0.479 42.722 42.059 0.307 0.000 1.192 38 L HN 0.766 nan 8.230 nan 0.000 0.425 39 W N 8.330 129.719 121.300 0.148 0.000 2.361 39 W HA 0.448 5.108 4.660 -0.000 0.000 0.314 39 W C -1.376 175.181 176.519 0.065 0.000 1.041 39 W CA -0.859 56.529 57.345 0.072 0.000 1.241 39 W CB 1.424 30.910 29.460 0.044 0.000 1.279 39 W HN 0.412 nan 8.180 nan 0.000 0.436 40 I N 6.514 127.054 120.570 -0.050 0.000 2.328 40 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 40 I C 0.309 176.394 176.117 -0.053 0.000 1.012 40 I CA -0.236 61.086 61.300 0.036 0.000 1.195 40 I CB 0.654 38.682 38.000 0.047 0.000 1.350 40 I HN 0.354 nan 8.210 nan 0.000 0.464 41 A N 5.358 128.232 122.820 0.090 0.000 2.437 41 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 41 A C -0.958 176.691 177.584 0.109 0.000 1.173 41 A CA -0.522 51.596 52.037 0.135 0.000 0.785 41 A CB 1.646 20.847 19.000 0.336 0.000 1.351 41 A HN 0.721 nan 8.150 nan 0.000 0.431 42 C N -0.104 119.284 119.300 0.146 0.000 2.401 42 C HA 0.512 4.972 4.460 -0.000 0.000 0.365 42 C C 1.893 176.916 174.990 0.055 0.000 1.250 42 C CA 0.227 59.326 59.018 0.135 0.000 2.131 42 C CB 0.405 28.314 27.740 0.282 0.000 2.445 42 C HN 0.830 nan 8.230 nan 0.000 0.550 43 S N 2.359 118.075 115.700 0.026 0.000 2.440 43 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 43 S C 1.268 175.867 174.600 -0.000 0.000 1.010 43 S CA 1.628 59.818 58.200 -0.018 0.000 0.972 43 S CB -0.208 62.962 63.200 -0.049 0.000 0.774 43 S HN 0.835 nan 8.310 nan 0.000 0.501 44 D N 1.704 122.138 120.400 0.058 0.000 2.277 44 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 44 D C 0.824 177.097 176.300 -0.045 0.000 0.962 44 D CA 0.277 54.318 54.000 0.068 0.000 0.865 44 D CB -0.224 40.716 40.800 0.233 0.000 0.939 44 D HN 0.451 nan 8.370 nan 0.000 0.510 45 S N 0.553 116.120 115.700 -0.221 0.000 2.537 45 S HA 0.200 4.670 4.470 -0.000 0.000 0.286 45 S C 0.963 175.486 174.600 -0.128 0.000 1.299 45 S CA -0.451 57.493 58.200 -0.427 0.000 1.067 45 S CB 1.891 64.899 63.200 -0.319 0.000 0.864 45 S HN -0.045 nan 8.310 nan 0.000 0.494 46 R N 1.856 122.326 120.500 -0.051 0.000 2.128 46 R HA 0.217 4.557 4.340 -0.000 0.000 0.211 46 R C -0.079 176.186 176.300 -0.059 0.000 1.067 46 R CA 0.305 56.386 56.100 -0.030 0.000 1.010 46 R CB -0.046 30.261 30.300 0.011 0.000 0.922 46 R HN 0.606 nan 8.270 nan 0.000 0.457 47 V N 3.967 123.837 119.914 -0.074 0.000 2.427 47 V HA 0.187 4.307 4.120 -0.000 0.000 0.268 47 V C -2.146 173.811 176.094 -0.228 0.000 1.046 47 V CA -1.810 60.392 62.300 -0.165 0.000 0.970 47 V CB 0.799 32.481 31.823 -0.235 0.000 1.001 47 V HN 0.057 nan 8.190 nan 0.000 0.476 48 P HA 0.147 nan 4.420 nan 0.000 0.269 48 P C 0.777 177.877 177.300 -0.333 0.000 1.215 48 P CA -0.055 62.910 63.100 -0.224 0.000 0.780 48 P CB 0.787 32.370 31.700 -0.194 0.000 0.898 49 A N 2.160 124.710 122.820 -0.450 0.000 1.948 49 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 49 A C 2.118 179.276 177.584 -0.710 0.000 1.177 49 A CA 1.918 53.419 52.037 -0.892 0.000 0.636 49 A CB -1.219 16.817 19.000 -1.607 0.000 0.815 49 A HN 0.704 nan 8.150 nan 0.000 0.449 50 E N -0.325 119.602 120.200 -0.454 0.000 2.110 50 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 50 E C 2.083 178.536 176.600 -0.245 0.000 0.988 50 E CA 1.540 57.755 56.400 -0.308 0.000 0.804 50 E CB -0.118 29.464 29.700 -0.197 0.000 0.745 50 E HN 0.675 nan 8.360 nan 0.000 0.458 51 K N 0.405 120.668 120.400 -0.229 0.000 2.007 51 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 51 K C 2.369 178.864 176.600 -0.174 0.000 1.047 51 K CA 0.944 57.129 56.287 -0.169 0.000 0.937 51 K CB -0.136 32.274 32.500 -0.150 0.000 0.718 51 K HN 0.118 nan 8.250 nan 0.000 0.438 52 L N 0.825 121.910 121.223 -0.229 0.000 2.089 52 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 52 L C 2.416 179.201 176.870 -0.141 0.000 1.079 52 L CA 2.094 56.821 54.840 -0.189 0.000 0.758 52 L CB -0.729 41.187 42.059 -0.239 0.000 0.891 52 L HN 0.495 nan 8.230 nan 0.000 0.433 53 T N -5.730 108.692 114.554 -0.220 0.000 3.022 53 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 53 T C 0.919 175.534 174.700 -0.142 0.000 1.060 53 T CA 0.238 62.224 62.100 -0.188 0.000 1.013 53 T CB -0.331 68.335 68.868 -0.337 0.000 0.982 53 T HN 0.383 nan 8.240 nan 0.000 0.508 54 N N 0.559 119.181 118.700 -0.131 0.000 2.716 54 N HA -0.126 4.614 4.740 -0.000 0.000 0.250 54 N C -0.740 174.723 175.510 -0.077 0.000 1.033 54 N CA -0.117 52.881 53.050 -0.087 0.000 0.727 54 N CB -1.315 37.140 38.487 -0.054 0.000 0.950 54 N HN 0.542 nan 8.380 nan 0.000 0.541 55 L N 0.618 121.775 121.223 -0.110 0.000 2.421 55 L HA 0.289 4.629 4.340 -0.000 0.000 0.263 55 L C 0.647 177.501 176.870 -0.027 0.000 1.122 55 L CA -0.595 54.204 54.840 -0.069 0.000 0.804 55 L CB 0.741 42.730 42.059 -0.116 0.000 1.150 55 L HN 0.198 nan 8.230 nan 0.000 0.457 56 E N 1.798 122.010 120.200 0.021 0.000 2.354 56 E HA 0.191 4.541 4.350 -0.000 0.000 0.269 56 E C -2.327 174.296 176.600 0.038 0.000 1.036 56 E CA -1.552 54.868 56.400 0.033 0.000 0.876 56 E CB -0.094 29.639 29.700 0.055 0.000 1.009 56 E HN 0.241 nan 8.360 nan 0.000 0.416 57 P HA 0.014 nan 4.420 nan 0.000 0.262 57 P C 0.651 177.983 177.300 0.054 0.000 1.182 57 P CA 1.092 64.214 63.100 0.037 0.000 0.761 57 P CB 0.545 32.270 31.700 0.042 0.000 0.795 58 G N 2.720 111.558 108.800 0.063 0.000 2.213 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 58 G C 1.099 176.056 174.900 0.094 0.000 0.992 58 G CA -0.246 44.899 45.100 0.075 0.000 0.632 58 G HN 0.481 nan 8.290 nan 0.000 0.511 59 E N -0.033 120.244 120.200 0.129 0.000 2.152 59 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 59 E C 1.281 178.063 176.600 0.303 0.000 0.983 59 E CA 0.534 57.073 56.400 0.232 0.000 0.818 59 E CB 0.109 29.975 29.700 0.276 0.000 0.758 59 E HN 0.571 nan 8.360 nan 0.000 0.467 60 L N 1.046 122.391 121.223 0.202 0.000 2.289 60 L HA 0.278 4.618 4.340 -0.000 0.000 0.285 60 L C -0.419 176.622 176.870 0.286 0.000 1.049 60 L CA -0.678 54.293 54.840 0.217 0.000 0.804 60 L CB 0.767 42.831 42.059 0.009 0.000 1.195 60 L HN -0.112 nan 8.230 nan 0.000 0.428 61 F N 4.120 124.170 119.950 0.168 0.000 2.402 61 F HA 0.551 5.078 4.527 -0.000 0.000 0.355 61 F C -0.561 175.360 175.800 0.203 0.000 1.123 61 F CA -0.686 57.406 58.000 0.153 0.000 1.021 61 F CB 1.313 40.393 39.000 0.134 0.000 1.160 61 F HN -0.007 nan 8.300 nan 0.000 0.451 62 V N 5.821 125.612 119.914 -0.206 0.000 2.448 62 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 62 V C -0.943 175.094 176.094 -0.095 0.000 1.025 62 V CA -0.775 61.505 62.300 -0.033 0.000 0.859 62 V CB 1.415 33.229 31.823 -0.015 0.000 0.988 62 V HN 0.746 nan 8.190 nan 0.000 0.431 63 H N 4.709 123.751 119.070 -0.046 0.000 2.469 63 H HA 0.706 5.262 4.556 -0.000 0.000 0.342 63 H C -0.501 174.846 175.328 0.032 0.000 1.115 63 H CA -0.651 55.375 56.048 -0.037 0.000 1.204 63 H CB 1.247 31.001 29.762 -0.013 0.000 1.492 63 H HN 0.554 nan 8.280 nan 0.000 0.499 64 R N 3.855 123.971 120.500 -0.640 0.000 2.514 64 R HA 0.257 4.597 4.340 -0.000 0.000 0.296 64 R C -1.182 174.832 176.300 -0.476 0.000 1.012 64 R CA -0.932 54.943 56.100 -0.375 0.000 0.897 64 R CB 1.213 31.402 30.300 -0.184 0.000 1.184 64 R HN 0.919 nan 8.270 nan 0.000 0.440 65 N N -0.800 117.760 118.700 -0.233 0.000 2.697 65 N HA 0.237 4.977 4.740 -0.000 0.000 0.272 65 N C -0.934 174.613 175.510 0.062 0.000 1.381 65 N CA -0.832 52.166 53.050 -0.086 0.000 0.797 65 N CB 0.959 39.524 38.487 0.130 0.000 1.523 65 N HN 0.048 nan 8.380 nan 0.000 0.518 66 V N 0.508 120.460 119.914 0.064 0.000 2.450 66 V HA 0.401 4.521 4.120 -0.000 0.000 0.281 66 V C 1.039 177.346 176.094 0.354 0.000 1.019 66 V CA 0.610 63.006 62.300 0.160 0.000 1.062 66 V CB -0.608 31.245 31.823 0.051 0.000 0.979 66 V HN 1.183 nan 8.190 nan 0.000 0.477 67 A N 5.454 128.400 122.820 0.211 0.000 2.925 67 A HA -0.196 4.124 4.320 -0.000 0.000 0.265 67 A C 0.928 178.597 177.584 0.143 0.000 1.419 67 A CA 0.636 52.764 52.037 0.152 0.000 0.807 67 A CB -2.143 16.930 19.000 0.123 0.000 1.043 67 A HN 2.002 nan 8.150 nan 0.000 0.600 68 N N -1.687 117.113 118.700 0.168 0.000 2.686 68 N HA -0.242 4.498 4.740 -0.000 0.000 0.261 68 N C -0.276 175.295 175.510 0.102 0.000 1.001 68 N CA 1.673 54.803 53.050 0.133 0.000 0.764 68 N CB -1.530 37.013 38.487 0.094 0.000 0.898 68 N HN 0.936 nan 8.380 nan 0.000 0.544 69 Q N -0.086 119.799 119.800 0.142 0.000 2.230 69 Q HA 0.537 4.877 4.340 -0.000 0.000 0.253 69 Q C -0.065 175.935 176.000 -0.001 0.000 0.919 69 Q CA -0.823 54.980 55.803 -0.001 0.000 0.908 69 Q CB 2.079 30.706 28.738 -0.185 0.000 1.245 69 Q HN 0.227 nan 8.270 nan 0.000 0.437 70 V N 4.244 124.096 119.914 -0.104 0.000 2.259 70 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 70 V C -0.096 175.824 176.094 -0.290 0.000 1.051 70 V CA -0.310 61.907 62.300 -0.138 0.000 0.830 70 V CB 0.140 31.900 31.823 -0.105 0.000 1.080 70 V HN 0.646 nan 8.190 nan 0.000 0.467 71 I N 3.981 124.333 120.570 -0.363 0.000 2.395 71 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 71 I C 1.640 177.551 176.117 -0.344 0.000 1.023 71 I CA -0.551 60.405 61.300 -0.574 0.000 1.350 71 I CB 1.126 38.680 38.000 -0.743 0.000 1.409 71 I HN 0.609 nan 8.210 nan 0.000 0.507 72 H N 3.452 122.378 119.070 -0.240 0.000 2.426 72 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 72 H C 1.519 176.771 175.328 -0.126 0.000 1.107 72 H CA 1.998 57.950 56.048 -0.160 0.000 1.298 72 H CB -0.245 29.445 29.762 -0.121 0.000 1.377 72 H HN 0.663 nan 8.280 nan 0.000 0.519 73 T N -1.912 112.651 114.554 0.015 0.000 3.200 73 T HA 0.073 4.423 4.350 -0.000 0.000 0.284 73 T C 0.076 174.804 174.700 0.047 0.000 1.009 73 T CA -0.462 61.655 62.100 0.029 0.000 0.907 73 T CB 0.136 69.046 68.868 0.069 0.000 1.120 73 T HN -0.024 nan 8.240 nan 0.000 0.534 74 D N 0.963 121.369 120.400 0.010 0.000 2.352 74 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 74 D C 0.555 176.908 176.300 0.089 0.000 1.224 74 D CA -1.043 53.017 54.000 0.100 0.000 0.879 74 D CB 0.020 40.893 40.800 0.122 0.000 1.057 74 D HN 0.176 nan 8.370 nan 0.000 0.491 75 F N 3.690 123.666 119.950 0.044 0.000 2.216 75 F HA -0.187 4.340 4.527 0.000 0.000 0.300 75 F C 2.075 177.878 175.800 0.005 0.000 1.085 75 F CA 0.932 58.944 58.000 0.019 0.000 1.326 75 F CB 0.036 39.049 39.000 0.022 0.000 1.027 75 F HN 0.425 nan 8.300 nan 0.000 0.497 76 N N 0.160 119.006 118.700 0.242 0.000 2.013 76 N HA -0.257 4.483 4.740 -0.000 0.000 0.195 76 N C 2.252 177.731 175.510 -0.052 0.000 1.051 76 N CA 1.924 55.056 53.050 0.138 0.000 0.851 76 N CB -1.119 37.468 38.487 0.166 0.000 1.044 76 N HN 0.421 nan 8.380 nan 0.000 0.422 77 C N 0.902 120.114 119.300 -0.148 0.000 2.432 77 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 77 C C 2.998 177.857 174.990 -0.218 0.000 1.249 77 C CA 0.353 59.142 59.018 -0.382 0.000 1.725 77 C CB -1.423 26.184 27.740 -0.221 0.000 2.028 77 C HN 0.522 nan 8.230 nan 0.000 0.477 78 L N 0.405 121.531 121.223 -0.162 0.000 2.127 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 78 L C 2.781 179.548 176.870 -0.171 0.000 1.089 78 L CA 1.704 56.432 54.840 -0.187 0.000 0.757 78 L CB -0.490 41.413 42.059 -0.260 0.000 0.899 78 L HN 0.393 nan 8.230 nan 0.000 0.434 79 S N -0.760 114.854 115.700 -0.143 0.000 2.355 79 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 79 S C 2.001 176.637 174.600 0.060 0.000 1.031 79 S CA 1.186 59.364 58.200 -0.037 0.000 0.993 79 S CB -0.140 63.109 63.200 0.081 0.000 0.859 79 S HN 0.171 nan 8.310 nan 0.000 0.453 80 V N 1.699 121.641 119.914 0.046 0.000 2.252 80 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 80 V C 2.333 178.553 176.094 0.211 0.000 1.056 80 V CA 1.832 64.239 62.300 0.178 0.000 1.022 80 V CB -0.927 30.892 31.823 -0.006 0.000 0.641 80 V HN 0.339 nan 8.190 nan 0.000 0.445 81 V N -0.248 119.697 119.914 0.051 0.000 2.295 81 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 81 V C 2.511 178.610 176.094 0.008 0.000 1.049 81 V CA 2.312 64.623 62.300 0.019 0.000 1.024 81 V CB -0.767 31.018 31.823 -0.064 0.000 0.648 81 V HN 0.586 nan 8.190 nan 0.000 0.447 82 Q N -0.745 119.051 119.800 -0.007 0.000 2.124 82 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 82 Q C 2.220 178.248 176.000 0.046 0.000 0.977 82 Q CA 2.106 57.898 55.803 -0.017 0.000 0.850 82 Q CB -0.334 28.378 28.738 -0.044 0.000 0.901 82 Q HN 0.745 nan 8.270 nan 0.000 0.429 83 Y N 0.626 120.909 120.300 -0.028 0.000 2.163 83 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 83 Y C 2.192 178.032 175.900 -0.100 0.000 1.136 83 Y CA 1.741 59.818 58.100 -0.037 0.000 1.147 83 Y CB -0.675 37.800 38.460 0.026 0.000 0.987 83 Y HN 0.161 nan 8.280 nan 0.000 0.509 84 A N -0.599 122.164 122.820 -0.095 0.000 1.883 84 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 84 A C 2.354 179.816 177.584 -0.203 0.000 1.186 84 A CA 2.286 54.184 52.037 -0.232 0.000 0.624 84 A CB -1.321 17.700 19.000 0.035 0.000 0.822 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 V N 0.329 120.168 119.914 -0.125 0.000 2.231 85 V HA -0.170 3.950 4.120 -0.000 0.000 0.240 85 V C 2.163 178.175 176.094 -0.137 0.000 1.039 85 V CA 2.218 64.440 62.300 -0.128 0.000 0.998 85 V CB -0.832 30.912 31.823 -0.132 0.000 0.639 85 V HN 0.481 nan 8.190 nan 0.000 0.451 86 D N -0.374 119.956 120.400 -0.117 0.000 2.178 86 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 86 D C 1.864 178.095 176.300 -0.115 0.000 0.974 86 D CA 1.082 55.024 54.000 -0.096 0.000 0.841 86 D CB 0.035 40.798 40.800 -0.061 0.000 0.953 86 D HN 0.346 nan 8.370 nan 0.000 0.478 87 V N 0.050 119.855 119.914 -0.181 0.000 2.602 87 V HA 0.036 4.156 4.120 -0.000 0.000 0.235 87 V C 2.337 178.235 176.094 -0.326 0.000 1.087 87 V CA 0.279 62.441 62.300 -0.231 0.000 1.117 87 V CB -0.295 31.387 31.823 -0.235 0.000 0.820 87 V HN 0.067 nan 8.190 nan 0.000 0.490 88 L N 0.146 121.062 121.223 -0.511 0.000 2.376 88 L HA 0.031 4.371 4.340 -0.000 0.000 0.219 88 L C 0.908 177.604 176.870 -0.290 0.000 1.133 88 L CA 0.544 55.103 54.840 -0.468 0.000 0.816 88 L CB -0.324 41.332 42.059 -0.671 0.000 0.933 88 L HN 0.357 nan 8.230 nan 0.000 0.449 89 K N -0.124 120.139 120.400 -0.228 0.000 3.192 89 K HA -0.161 4.159 4.320 -0.000 0.000 0.278 89 K C -0.095 176.430 176.600 -0.125 0.000 1.164 89 K CA 0.655 56.853 56.287 -0.147 0.000 0.816 89 K CB -2.449 29.985 32.500 -0.111 0.000 1.256 89 K HN 0.314 nan 8.250 nan 0.000 0.497 90 I N 1.217 121.701 120.570 -0.144 0.000 2.648 90 I HA -0.085 4.085 4.170 -0.000 0.000 0.284 90 I C 1.614 177.678 176.117 -0.088 0.000 1.153 90 I CA 0.607 61.851 61.300 -0.093 0.000 1.426 90 I CB 0.394 38.358 38.000 -0.061 0.000 1.381 90 I HN 0.133 nan 8.210 nan 0.000 0.571 91 E N 4.219 124.347 120.200 -0.121 0.000 2.481 91 E HA 0.122 4.472 4.350 -0.000 0.000 0.198 91 E C -0.640 175.686 176.600 -0.458 0.000 1.027 91 E CA 0.166 56.408 56.400 -0.263 0.000 0.900 91 E CB 0.380 29.890 29.700 -0.317 0.000 0.993 91 E HN 0.469 nan 8.360 nan 0.000 0.482 92 H N 0.247 119.359 119.070 0.071 0.000 2.924 92 H HA 0.348 4.904 4.556 -0.000 0.000 0.333 92 H C -0.641 174.801 175.328 0.190 0.000 0.979 92 H CA -0.480 55.679 56.048 0.186 0.000 1.326 92 H CB 1.078 30.958 29.762 0.197 0.000 1.600 92 H HN -0.031 nan 8.280 nan 0.000 0.520 93 I N 4.837 125.569 120.570 0.270 0.000 2.354 93 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 93 I C -0.012 176.162 176.117 0.096 0.000 0.989 93 I CA -0.557 60.838 61.300 0.159 0.000 1.188 93 I CB 1.471 39.505 38.000 0.058 0.000 1.342 93 I HN 0.312 nan 8.210 nan 0.000 0.457 94 I N 7.013 127.534 120.570 -0.083 0.000 2.447 94 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 94 I C -0.394 175.391 176.117 -0.553 0.000 1.023 94 I CA -0.332 60.687 61.300 -0.467 0.000 1.083 94 I CB 1.937 39.416 38.000 -0.868 0.000 1.245 94 I HN 0.380 nan 8.210 nan 0.000 0.434 95 I N 5.604 125.891 120.570 -0.472 0.000 2.315 95 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 95 I C -0.407 175.457 176.117 -0.421 0.000 1.006 95 I CA -0.354 60.730 61.300 -0.361 0.000 1.265 95 I CB 1.314 39.216 38.000 -0.164 0.000 1.387 95 I HN 0.556 nan 8.210 nan 0.000 0.475 96 C N 6.386 125.430 119.300 -0.426 0.000 2.293 96 C HA 0.755 5.215 4.460 -0.000 0.000 0.323 96 C C 0.786 175.832 174.990 0.093 0.000 1.240 96 C CA -0.260 58.648 59.018 -0.183 0.000 1.497 96 C CB -0.399 27.171 27.740 -0.283 0.000 2.171 96 C HN 0.948 nan 8.230 nan 0.000 0.465 97 G N 3.412 112.294 108.800 0.136 0.000 2.535 97 G HA2 0.695 4.655 3.960 -0.000 0.000 0.303 97 G HA3 0.695 4.655 3.960 -0.000 0.000 0.303 97 G C -1.000 173.995 174.900 0.158 0.000 1.237 97 G CA -0.280 44.908 45.100 0.147 0.000 0.986 97 G HN 1.050 nan 8.290 nan 0.000 0.494 98 H N -3.156 115.801 119.070 -0.188 0.000 3.046 98 H HA 0.629 5.185 4.556 -0.000 0.000 0.361 98 H C -0.116 175.007 175.328 -0.343 0.000 1.235 98 H CA -0.575 55.158 56.048 -0.526 0.000 1.146 98 H CB 1.025 30.259 29.762 -0.881 0.000 1.859 98 H HN 0.676 nan 8.280 nan 0.000 0.548 99 T N -0.148 114.177 114.554 -0.382 0.000 2.868 99 T HA 0.128 4.478 4.350 -0.000 0.000 0.292 99 T C 0.653 175.182 174.700 -0.286 0.000 1.028 99 T CA -0.175 61.748 62.100 -0.296 0.000 1.059 99 T CB 0.508 69.276 68.868 -0.166 0.000 0.991 99 T HN 1.027 nan 8.240 nan 0.000 0.531 100 N N -0.390 118.164 118.700 -0.243 0.000 2.738 100 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 100 N C -0.565 174.732 175.510 -0.355 0.000 1.047 100 N CA 0.202 53.150 53.050 -0.171 0.000 0.707 100 N CB -1.184 37.301 38.487 -0.003 0.000 0.937 100 N HN 0.850 nan 8.380 nan 0.000 0.545 101 C N 0.342 119.240 119.300 -0.670 0.000 2.373 101 C HA 0.496 4.956 4.460 -0.000 0.000 0.354 101 C C 2.228 176.921 174.990 -0.496 0.000 1.249 101 C CA 0.197 58.825 59.018 -0.650 0.000 1.784 101 C CB -0.268 27.052 27.740 -0.701 0.000 2.408 101 C HN 0.562 nan 8.230 nan 0.000 0.542 102 G N 4.372 113.079 108.800 -0.155 0.000 2.450 102 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.220 102 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.220 102 G C 1.549 176.448 174.900 -0.002 0.000 1.130 102 G CA 1.060 46.157 45.100 -0.004 0.000 0.760 102 G HN 1.012 nan 8.290 nan 0.000 0.557 103 G N 1.033 109.822 108.800 -0.019 0.000 2.402 103 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 103 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 103 G C 1.638 176.534 174.900 -0.006 0.000 1.162 103 G CA 0.795 45.912 45.100 0.029 0.000 0.777 103 G HN 0.305 nan 8.290 nan 0.000 0.539 104 I N 0.978 121.476 120.570 -0.119 0.000 2.252 104 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 104 I C 2.456 178.522 176.117 -0.085 0.000 1.102 104 I CA 0.997 62.208 61.300 -0.149 0.000 1.385 104 I CB -1.287 36.556 38.000 -0.263 0.000 1.064 104 I HN 0.180 nan 8.210 nan 0.000 0.414 105 H N 1.007 120.030 119.070 -0.077 0.000 2.353 105 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 105 H C 2.287 177.600 175.328 -0.025 0.000 1.090 105 H CA 1.565 57.574 56.048 -0.065 0.000 1.327 105 H CB -0.418 29.316 29.762 -0.047 0.000 1.383 105 H HN 0.303 nan 8.280 nan 0.000 0.508 106 A N 0.992 123.890 122.820 0.129 0.000 1.898 106 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 106 A C 2.683 180.325 177.584 0.098 0.000 1.181 106 A CA 1.600 53.698 52.037 0.102 0.000 0.620 106 A CB -0.833 18.223 19.000 0.093 0.000 0.819 106 A HN 0.427 nan 8.150 nan 0.000 0.442 107 A N -0.675 122.196 122.820 0.085 0.000 1.978 107 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 107 A C 2.192 179.859 177.584 0.139 0.000 1.170 107 A CA 1.897 53.990 52.037 0.093 0.000 0.636 107 A CB -0.492 18.541 19.000 0.056 0.000 0.810 107 A HN 0.541 nan 8.150 nan 0.000 0.448 108 M N -0.745 118.905 119.600 0.084 0.000 2.476 108 M HA 0.154 4.633 4.480 -0.000 0.000 0.262 108 M C 1.251 177.688 176.300 0.230 0.000 1.111 108 M CA 0.354 55.713 55.300 0.100 0.000 1.127 108 M CB -0.175 32.297 32.600 -0.213 0.000 1.376 108 M HN 0.414 nan 8.290 nan 0.000 0.465 109 A N 0.291 123.200 122.820 0.148 0.000 2.346 109 A HA 0.018 4.338 4.320 -0.000 0.000 0.252 109 A C 0.468 178.143 177.584 0.152 0.000 1.089 109 A CA 0.027 52.143 52.037 0.132 0.000 0.797 109 A CB 0.169 19.220 19.000 0.084 0.000 1.047 109 A HN 0.262 nan 8.150 nan 0.000 0.494 110 D N -0.636 119.837 120.400 0.121 0.000 2.369 110 D HA 0.102 4.742 4.640 -0.000 0.000 0.211 110 D C -0.011 176.334 176.300 0.075 0.000 1.077 110 D CA 0.272 54.335 54.000 0.105 0.000 0.842 110 D CB -0.011 40.845 40.800 0.093 0.000 0.947 110 D HN 0.503 nan 8.370 nan 0.000 0.509 111 K N 1.231 121.671 120.400 0.067 0.000 2.489 111 K HA -0.014 4.306 4.320 -0.000 0.000 0.278 111 K C 0.065 176.699 176.600 0.056 0.000 1.000 111 K CA 0.176 56.495 56.287 0.053 0.000 1.012 111 K CB 0.619 33.147 32.500 0.047 0.000 0.903 111 K HN 0.118 nan 8.250 nan 0.000 0.485 112 D N 3.643 124.071 120.400 0.047 0.000 2.325 112 D HA 0.050 4.690 4.640 -0.000 0.000 0.251 112 D C 0.326 176.652 176.300 0.044 0.000 1.196 112 D CA -0.104 53.924 54.000 0.047 0.000 0.866 112 D CB 0.778 41.603 40.800 0.041 0.000 1.101 112 D HN 0.392 nan 8.370 nan 0.000 0.476 113 L N 3.454 124.707 121.223 0.050 0.000 2.607 113 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 113 L C 1.497 178.392 176.870 0.041 0.000 1.123 113 L CA 0.053 54.921 54.840 0.045 0.000 0.890 113 L CB -0.195 41.896 42.059 0.054 0.000 1.103 113 L HN 0.700 nan 8.230 nan 0.000 0.468 114 G N 0.609 109.434 108.800 0.042 0.000 2.481 114 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.230 114 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.230 114 G C 0.249 175.179 174.900 0.050 0.000 1.210 114 G CA 0.011 45.135 45.100 0.039 0.000 0.936 114 G HN 0.010 nan 8.290 nan 0.000 0.583 115 L N 0.195 121.445 121.223 0.045 0.000 2.081 115 L HA 0.044 4.384 4.340 -0.000 0.000 0.212 115 L C 2.683 179.606 176.870 0.088 0.000 1.080 115 L CA 3.046 57.921 54.840 0.057 0.000 0.754 115 L CB -0.535 41.547 42.059 0.039 0.000 0.893 115 L HN 0.773 nan 8.230 nan 0.000 0.433 116 I N -0.172 120.444 120.570 0.077 0.000 2.454 116 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 116 I C 2.010 178.232 176.117 0.175 0.000 1.156 116 I CA 1.170 62.539 61.300 0.115 0.000 1.433 116 I CB -0.623 37.416 38.000 0.064 0.000 1.082 116 I HN 0.360 nan 8.210 nan 0.000 0.432 117 N N 1.210 119.984 118.700 0.124 0.000 2.205 117 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 117 N C 1.501 177.080 175.510 0.115 0.000 1.015 117 N CA 1.312 54.429 53.050 0.112 0.000 0.862 117 N CB -0.540 37.995 38.487 0.080 0.000 0.986 117 N HN 0.488 nan 8.380 nan 0.000 0.429 118 N N -0.412 118.365 118.700 0.129 0.000 2.270 118 N HA -0.153 4.587 4.740 -0.000 0.000 0.181 118 N C 1.583 177.188 175.510 0.160 0.000 1.016 118 N CA 0.458 53.574 53.050 0.109 0.000 0.870 118 N CB -0.277 38.281 38.487 0.118 0.000 0.979 118 N HN 0.484 nan 8.380 nan 0.000 0.431 119 W N 2.013 123.349 121.300 0.060 0.000 2.381 119 W HA 0.009 4.669 4.660 0.000 0.000 0.301 119 W C 1.283 177.879 176.519 0.129 0.000 1.205 119 W CA 0.587 58.004 57.345 0.120 0.000 1.285 119 W CB -0.037 29.475 29.460 0.087 0.000 1.133 119 W HN -0.006 nan 8.180 nan 0.000 0.521 120 L N 0.591 121.945 121.223 0.219 0.000 2.492 120 L HA -0.121 4.219 4.340 -0.000 0.000 0.223 120 L C 2.338 179.206 176.870 -0.002 0.000 1.132 120 L CA 0.058 54.962 54.840 0.107 0.000 0.850 120 L CB -0.649 41.502 42.059 0.153 0.000 0.966 120 L HN -0.060 nan 8.230 nan 0.000 0.454 121 L N -0.681 120.502 121.223 -0.066 0.000 2.191 121 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 121 L C 2.654 179.386 176.870 -0.230 0.000 1.103 121 L CA 0.849 55.598 54.840 -0.151 0.000 0.769 121 L CB -0.593 41.357 42.059 -0.183 0.000 0.908 121 L HN 0.416 nan 8.230 nan 0.000 0.438 122 H N -0.503 118.482 119.070 -0.141 0.000 2.423 122 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 122 H C 2.241 177.492 175.328 -0.128 0.000 1.075 122 H CA 1.203 57.150 56.048 -0.169 0.000 1.342 122 H CB 0.275 29.861 29.762 -0.294 0.000 1.395 122 H HN 0.253 nan 8.280 nan 0.000 0.530 123 I N 0.826 121.390 120.570 -0.010 0.000 2.286 123 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 123 I C 2.428 178.539 176.117 -0.010 0.000 1.104 123 I CA 0.842 62.138 61.300 -0.006 0.000 1.397 123 I CB -0.716 37.281 38.000 -0.005 0.000 1.072 123 I HN 0.147 nan 8.210 nan 0.000 0.417 124 R N 0.657 121.115 120.500 -0.070 0.000 2.096 124 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 124 R C 1.838 177.822 176.300 -0.528 0.000 1.127 124 R CA 1.398 57.341 56.100 -0.262 0.000 0.968 124 R CB -0.251 29.881 30.300 -0.279 0.000 0.861 124 R HN 0.357 nan 8.270 nan 0.000 0.440 125 D N 0.749 121.003 120.400 -0.244 0.000 2.123 125 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 125 D C 1.878 178.185 176.300 0.012 0.000 0.992 125 D CA 1.162 55.108 54.000 -0.090 0.000 0.833 125 D CB -0.162 40.636 40.800 -0.004 0.000 0.954 125 D HN 0.224 nan 8.370 nan 0.000 0.455 126 I N -0.068 120.535 120.570 0.055 0.000 2.226 126 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 126 I C 2.353 178.634 176.117 0.274 0.000 1.100 126 I CA 0.559 61.965 61.300 0.175 0.000 1.374 126 I CB -0.182 37.913 38.000 0.159 0.000 1.057 126 I HN 0.125 nan 8.210 nan 0.000 0.413 127 W N 2.246 123.503 121.300 -0.073 0.000 2.301 127 W HA -0.288 4.372 4.660 -0.000 0.000 0.325 127 W C 2.270 178.850 176.519 0.100 0.000 1.250 127 W CA 1.668 58.979 57.345 -0.056 0.000 1.261 127 W CB -1.030 28.277 29.460 -0.254 0.000 1.157 127 W HN 0.107 nan 8.180 nan 0.000 0.473 128 F N 0.998 121.049 119.950 0.169 0.000 2.186 128 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 128 F C 2.480 178.308 175.800 0.047 0.000 1.090 128 F CA 1.664 59.659 58.000 -0.008 0.000 1.307 128 F CB -1.739 37.203 39.000 -0.096 0.000 1.019 128 F HN -0.057 nan 8.300 nan 0.000 0.489 129 K N -0.303 120.217 120.400 0.201 0.000 2.074 129 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 129 K C 0.864 177.383 176.600 -0.136 0.000 1.048 129 K CA 1.761 58.046 56.287 -0.003 0.000 0.926 129 K CB -0.244 32.208 32.500 -0.080 0.000 0.713 129 K HN 0.327 nan 8.250 nan 0.000 0.444 130 H N -1.308 117.885 119.070 0.206 0.000 2.472 130 H HA 0.138 4.694 4.556 -0.000 0.000 0.287 130 H C 1.166 176.645 175.328 0.252 0.000 1.112 130 H CA 0.284 56.446 56.048 0.191 0.000 1.021 130 H CB 0.872 30.722 29.762 0.146 0.000 1.635 130 H HN 0.402 nan 8.280 nan 0.000 0.559 131 G N -0.134 108.872 108.800 0.342 0.000 2.470 131 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 131 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 131 G C 1.454 176.512 174.900 0.264 0.000 1.121 131 G CA 0.290 45.593 45.100 0.338 0.000 0.766 131 G HN 0.469 nan 8.290 nan 0.000 0.553 132 H N -0.031 119.128 119.070 0.148 0.000 2.333 132 H HA -0.012 4.544 4.556 -0.000 0.000 0.302 132 H C 2.490 177.885 175.328 0.112 0.000 1.075 132 H CA 1.432 57.542 56.048 0.105 0.000 1.348 132 H CB -0.014 29.792 29.762 0.073 0.000 1.393 132 H HN 0.276 nan 8.280 nan 0.000 0.509 133 L N 1.158 122.509 121.223 0.213 0.000 1.976 133 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 133 L C 2.460 179.378 176.870 0.080 0.000 1.071 133 L CA 1.506 56.423 54.840 0.128 0.000 0.746 133 L CB -0.978 41.174 42.059 0.155 0.000 0.890 133 L HN 0.248 nan 8.230 nan 0.000 0.432 134 L N -0.443 120.869 121.223 0.148 0.000 2.141 134 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 134 L C 2.507 179.466 176.870 0.148 0.000 1.094 134 L CA 1.021 55.944 54.840 0.139 0.000 0.763 134 L CB -1.296 40.893 42.059 0.218 0.000 0.908 134 L HN 0.503 nan 8.230 nan 0.000 0.437 135 G N 0.128 109.019 108.800 0.152 0.000 2.470 135 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 135 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 135 G C 1.368 176.283 174.900 0.024 0.000 1.121 135 G CA 0.270 45.433 45.100 0.104 0.000 0.766 135 G HN 0.349 nan 8.290 nan 0.000 0.553 136 K N -0.476 119.910 120.400 -0.022 0.000 2.589 136 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 136 K C -0.879 175.717 176.600 -0.008 0.000 1.029 136 K CA -0.156 56.108 56.287 -0.037 0.000 1.177 136 K CB 0.154 32.612 32.500 -0.069 0.000 0.902 136 K HN 0.131 nan 8.250 nan 0.000 0.501 137 L N -0.334 120.896 121.223 0.012 0.000 2.434 137 L HA 0.188 4.528 4.340 -0.000 0.000 0.260 137 L C 0.063 176.941 176.870 0.014 0.000 0.983 137 L CA -0.738 54.105 54.840 0.005 0.000 0.820 137 L CB 1.857 43.912 42.059 -0.006 0.000 1.361 137 L HN 0.002 nan 8.230 nan 0.000 0.410 138 S N 1.064 116.766 115.700 0.003 0.000 2.584 138 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 138 S C -1.907 172.690 174.600 -0.005 0.000 1.346 138 S CA -0.609 57.594 58.200 0.005 0.000 1.018 138 S CB 0.587 63.785 63.200 -0.004 0.000 0.899 138 S HN 0.555 nan 8.310 nan 0.000 0.542 139 P HA -0.178 nan 4.420 nan 0.000 0.216 139 P C 1.490 178.759 177.300 -0.052 0.000 1.154 139 P CA 1.591 64.677 63.100 -0.024 0.000 0.865 139 P CB 0.005 31.701 31.700 -0.006 0.000 0.789 140 E N 0.014 120.189 120.200 -0.041 0.000 2.013 140 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 140 E C 1.648 178.227 176.600 -0.036 0.000 1.018 140 E CA 1.418 57.794 56.400 -0.040 0.000 0.834 140 E CB -0.187 29.493 29.700 -0.033 0.000 0.770 140 E HN -0.011 nan 8.360 nan 0.000 0.459 141 K N 0.471 120.850 120.400 -0.035 0.000 2.362 141 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 141 K C 2.080 178.644 176.600 -0.060 0.000 1.046 141 K CA 0.551 56.815 56.287 -0.039 0.000 0.952 141 K CB -0.263 32.220 32.500 -0.028 0.000 0.753 141 K HN 0.178 nan 8.250 nan 0.000 0.466 142 R N 0.788 121.241 120.500 -0.078 0.000 2.075 142 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 142 R C 2.107 178.294 176.300 -0.189 0.000 1.126 142 R CA 1.191 57.211 56.100 -0.133 0.000 0.963 142 R CB -0.097 30.108 30.300 -0.158 0.000 0.858 142 R HN 0.125 nan 8.270 nan 0.000 0.435 143 A N 1.281 124.010 122.820 -0.151 0.000 1.908 143 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 143 A C 1.679 179.175 177.584 -0.146 0.000 1.181 143 A CA 1.886 53.840 52.037 -0.138 0.000 0.627 143 A CB -0.526 18.488 19.000 0.023 0.000 0.818 143 A HN 0.380 nan 8.150 nan 0.000 0.445 144 D N -1.044 119.293 120.400 -0.106 0.000 2.117 144 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 144 D C 1.854 178.088 176.300 -0.110 0.000 0.987 144 D CA 1.768 55.704 54.000 -0.106 0.000 0.829 144 D CB -0.268 40.489 40.800 -0.071 0.000 0.961 144 D HN 0.412 nan 8.370 nan 0.000 0.460 145 M N 0.713 120.250 119.600 -0.106 0.000 2.132 145 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 145 M C 1.842 178.063 176.300 -0.131 0.000 1.065 145 M CA 0.885 56.123 55.300 -0.103 0.000 1.122 145 M CB -0.443 32.105 32.600 -0.087 0.000 1.365 145 M HN -0.011 nan 8.290 nan 0.000 0.411 146 L N -0.343 120.781 121.223 -0.164 0.000 2.083 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 146 L C 1.979 178.760 176.870 -0.148 0.000 1.083 146 L CA 2.156 56.889 54.840 -0.178 0.000 0.752 146 L CB -1.386 40.511 42.059 -0.270 0.000 0.899 146 L HN 0.381 nan 8.230 nan 0.000 0.433 147 T N -0.329 114.130 114.554 -0.159 0.000 2.720 147 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 147 T C 1.871 176.509 174.700 -0.102 0.000 1.037 147 T CA 1.961 63.970 62.100 -0.151 0.000 1.144 147 T CB -0.136 68.614 68.868 -0.197 0.000 0.864 147 T HN 0.387 nan 8.240 nan 0.000 0.444 148 K N 0.400 120.744 120.400 -0.093 0.000 2.062 148 K HA 0.150 4.470 4.320 -0.000 0.000 0.205 148 K C 2.228 178.791 176.600 -0.061 0.000 1.051 148 K CA 0.897 57.148 56.287 -0.060 0.000 0.941 148 K CB -0.225 32.241 32.500 -0.057 0.000 0.719 148 K HN 0.270 nan 8.250 nan 0.000 0.440 149 I N 1.666 122.173 120.570 -0.106 0.000 2.286 149 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 149 I C 2.216 178.304 176.117 -0.048 0.000 1.115 149 I CA 0.965 62.179 61.300 -0.143 0.000 1.392 149 I CB -0.303 37.519 38.000 -0.297 0.000 1.065 149 I HN 0.208 nan 8.210 nan 0.000 0.418 150 N N 0.802 119.478 118.700 -0.039 0.000 2.061 150 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 150 N C 1.757 177.277 175.510 0.017 0.000 1.030 150 N CA 1.606 54.653 53.050 -0.005 0.000 0.856 150 N CB -0.218 38.249 38.487 -0.034 0.000 1.023 150 N HN 0.094 nan 8.380 nan 0.000 0.424 151 V N 0.645 120.565 119.914 0.009 0.000 2.343 151 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 151 V C 2.404 178.536 176.094 0.062 0.000 1.051 151 V CA 1.818 64.133 62.300 0.025 0.000 1.036 151 V CB -1.224 30.618 31.823 0.031 0.000 0.654 151 V HN 0.506 nan 8.190 nan 0.000 0.451 152 A N -0.315 122.553 122.820 0.080 0.000 1.892 152 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 152 A C 2.203 179.940 177.584 0.255 0.000 1.188 152 A CA 1.927 54.056 52.037 0.154 0.000 0.631 152 A CB -0.457 18.603 19.000 0.099 0.000 0.822 152 A HN 0.554 nan 8.150 nan 0.000 0.447 153 E N -0.422 119.913 120.200 0.224 0.000 2.106 153 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 153 E C 2.187 178.872 176.600 0.142 0.000 0.984 153 E CA 1.040 57.584 56.400 0.240 0.000 0.806 153 E CB -0.318 29.508 29.700 0.210 0.000 0.750 153 E HN 0.598 nan 8.360 nan 0.000 0.458 154 Q N 0.380 120.223 119.800 0.072 0.000 2.119 154 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 154 Q C 2.456 178.469 176.000 0.022 0.000 0.972 154 Q CA 0.595 56.403 55.803 0.009 0.000 0.847 154 Q CB -0.560 28.168 28.738 -0.016 0.000 0.903 154 Q HN 0.165 nan 8.270 nan 0.000 0.433 155 V N 0.363 120.317 119.914 0.066 0.000 2.343 155 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 155 V C 2.043 178.208 176.094 0.118 0.000 1.051 155 V CA 1.602 63.947 62.300 0.075 0.000 1.036 155 V CB -0.748 31.134 31.823 0.098 0.000 0.654 155 V HN 0.232 nan 8.190 nan 0.000 0.451 156 Y N 2.059 122.343 120.300 -0.027 0.000 2.128 156 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 156 Y C 2.535 178.383 175.900 -0.086 0.000 1.154 156 Y CA 1.841 59.860 58.100 -0.134 0.000 1.149 156 Y CB -0.547 37.651 38.460 -0.436 0.000 0.976 156 Y HN 0.306 nan 8.280 nan 0.000 0.505 157 N N 0.125 118.795 118.700 -0.051 0.000 2.104 157 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 157 N C 1.880 177.330 175.510 -0.099 0.000 1.024 157 N CA 1.451 54.452 53.050 -0.081 0.000 0.853 157 N CB -0.854 37.572 38.487 -0.102 0.000 1.008 157 N HN 0.390 nan 8.380 nan 0.000 0.424 158 L N 0.789 121.960 121.223 -0.085 0.000 2.046 158 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 158 L C 1.964 178.741 176.870 -0.154 0.000 1.077 158 L CA 1.764 56.541 54.840 -0.106 0.000 0.747 158 L CB -1.173 40.841 42.059 -0.076 0.000 0.896 158 L HN 0.167 nan 8.230 nan 0.000 0.432 159 G N -1.229 107.513 108.800 -0.097 0.000 2.534 159 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 159 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 159 G C 1.636 176.466 174.900 -0.117 0.000 1.128 159 G CA 0.359 45.423 45.100 -0.059 0.000 0.784 159 G HN 0.407 nan 8.290 nan 0.000 0.542 160 R N 0.352 120.730 120.500 -0.203 0.000 2.300 160 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 160 R C 1.099 177.287 176.300 -0.187 0.000 0.920 160 R CA 0.429 56.395 56.100 -0.222 0.000 1.046 160 R CB 0.064 30.158 30.300 -0.343 0.000 0.984 160 R HN 0.366 nan 8.270 nan 0.000 0.493 161 T N -1.287 113.155 114.554 -0.187 0.000 2.900 161 T HA -0.019 4.331 4.350 -0.000 0.000 0.307 161 T C 1.510 176.099 174.700 -0.185 0.000 1.065 161 T CA -0.057 61.939 62.100 -0.173 0.000 1.105 161 T CB 1.584 70.346 68.868 -0.178 0.000 0.979 161 T HN 0.147 nan 8.240 nan 0.000 0.544 162 S N 2.295 117.902 115.700 -0.155 0.000 2.399 162 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 162 S C 1.892 176.397 174.600 -0.159 0.000 1.022 162 S CA 0.876 58.994 58.200 -0.137 0.000 0.983 162 S CB -0.902 62.231 63.200 -0.111 0.000 0.803 162 S HN 0.725 nan 8.310 nan 0.000 0.480 163 I N 1.472 121.934 120.570 -0.180 0.000 2.113 163 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 163 I C 2.516 178.470 176.117 -0.272 0.000 1.070 163 I CA 1.162 62.348 61.300 -0.191 0.000 1.332 163 I CB -0.612 37.281 38.000 -0.178 0.000 1.044 163 I HN 0.179 nan 8.210 nan 0.000 0.402 164 V N 0.776 120.465 119.914 -0.376 0.000 2.358 164 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 164 V C 2.425 178.047 176.094 -0.787 0.000 1.047 164 V CA 1.738 63.637 62.300 -0.669 0.000 1.035 164 V CB -0.711 30.624 31.823 -0.814 0.000 0.658 164 V HN 0.371 nan 8.190 nan 0.000 0.452 165 K N -0.033 120.098 120.400 -0.448 0.000 2.097 165 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 165 K C 2.402 178.966 176.600 -0.060 0.000 1.050 165 K CA 1.555 57.748 56.287 -0.157 0.000 0.938 165 K CB -0.241 32.231 32.500 -0.046 0.000 0.718 165 K HN 0.416 nan 8.250 nan 0.000 0.442 166 S N 1.177 116.808 115.700 -0.116 0.000 2.368 166 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 166 S C 2.182 176.747 174.600 -0.058 0.000 1.029 166 S CA 1.118 59.279 58.200 -0.065 0.000 0.988 166 S CB -0.192 62.962 63.200 -0.077 0.000 0.838 166 S HN 0.409 nan 8.310 nan 0.000 0.462 167 A N 1.695 124.432 122.820 -0.139 0.000 1.873 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 167 A C 1.897 179.492 177.584 0.018 0.000 1.193 167 A CA 1.565 53.532 52.037 -0.116 0.000 0.629 167 A CB -1.041 17.824 19.000 -0.224 0.000 0.826 167 A HN 0.617 nan 8.150 nan 0.000 0.447 168 W N -0.248 121.027 121.300 -0.042 0.000 2.335 168 W HA -0.144 4.516 4.660 0.000 0.000 0.311 168 W C 2.319 178.819 176.519 -0.031 0.000 1.213 168 W CA 1.253 58.576 57.345 -0.037 0.000 1.274 168 W CB -1.189 28.249 29.460 -0.037 0.000 1.148 168 W HN 0.658 nan 8.180 nan 0.000 0.498 169 E N 0.768 121.092 120.200 0.206 0.000 2.153 169 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 169 E C 2.079 178.719 176.600 0.066 0.000 0.988 169 E CA 1.659 58.125 56.400 0.111 0.000 0.811 169 E CB -0.147 29.596 29.700 0.073 0.000 0.746 169 E HN 0.284 nan 8.360 nan 0.000 0.466 170 R N -0.899 119.633 120.500 0.053 0.000 2.334 170 R HA 0.185 4.525 4.340 -0.000 0.000 0.220 170 R C 0.948 177.270 176.300 0.035 0.000 0.917 170 R CA 0.658 56.776 56.100 0.030 0.000 1.073 170 R CB 0.165 30.471 30.300 0.009 0.000 1.056 170 R HN 0.158 nan 8.270 nan 0.000 0.506 171 G N 0.954 109.791 108.800 0.062 0.000 2.132 171 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.234 171 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.234 171 G C -0.262 174.671 174.900 0.056 0.000 0.989 171 G CA 0.259 45.393 45.100 0.056 0.000 0.676 171 G HN 0.546 nan 8.290 nan 0.000 0.522 172 Q N 0.260 120.100 119.800 0.067 0.000 2.314 172 Q HA 0.394 4.734 4.340 -0.000 0.000 0.258 172 Q C 0.518 176.572 176.000 0.090 0.000 0.954 172 Q CA -0.388 55.443 55.803 0.046 0.000 0.890 172 Q CB 0.432 29.174 28.738 0.007 0.000 1.210 172 Q HN 0.299 nan 8.270 nan 0.000 0.410 173 K N 3.762 124.189 120.400 0.046 0.000 2.383 173 K HA 0.195 4.515 4.320 -0.000 0.000 0.286 173 K C -1.382 175.238 176.600 0.034 0.000 1.051 173 K CA -0.138 56.176 56.287 0.045 0.000 0.974 173 K CB 0.271 32.770 32.500 -0.002 0.000 0.968 173 K HN 0.409 nan 8.250 nan 0.000 0.475 174 L N 3.272 124.572 121.223 0.128 0.000 2.614 174 L HA 0.232 4.572 4.340 -0.000 0.000 0.264 174 L C -1.307 175.712 176.870 0.249 0.000 0.940 174 L CA -0.085 54.822 54.840 0.110 0.000 0.903 174 L CB 1.850 43.940 42.059 0.051 0.000 1.306 174 L HN 0.589 nan 8.230 nan 0.000 0.410 175 S N 5.445 121.206 115.700 0.101 0.000 2.482 175 S HA 0.882 5.352 4.470 -0.000 0.000 0.303 175 S C -0.807 173.818 174.600 0.043 0.000 1.091 175 S CA -0.772 57.503 58.200 0.125 0.000 1.057 175 S CB 1.348 64.664 63.200 0.194 0.000 1.031 175 S HN 0.615 nan 8.310 nan 0.000 0.485 176 L N 4.049 125.215 121.223 -0.095 0.000 2.325 176 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 176 L C -0.099 176.516 176.870 -0.426 0.000 1.023 176 L CA -0.815 53.953 54.840 -0.120 0.000 0.811 176 L CB 1.292 43.381 42.059 0.049 0.000 1.249 176 L HN 0.726 nan 8.230 nan 0.000 0.431 177 H N 1.233 120.265 119.070 -0.063 0.000 2.930 177 H HA 0.525 5.081 4.556 -0.000 0.000 0.371 177 H C -0.647 174.448 175.328 -0.388 0.000 1.169 177 H CA -0.814 55.114 56.048 -0.199 0.000 1.157 177 H CB 2.623 32.136 29.762 -0.415 0.000 1.789 177 H HN 0.755 nan 8.280 nan 0.000 0.547 178 G N 1.928 110.632 108.800 -0.159 0.000 2.760 178 G HA2 0.395 4.355 3.960 -0.000 0.000 0.285 178 G HA3 0.395 4.355 3.960 -0.000 0.000 0.285 178 G C -1.526 173.448 174.900 0.123 0.000 1.496 178 G CA -0.441 44.590 45.100 -0.115 0.000 1.026 178 G HN 0.284 nan 8.290 nan 0.000 0.536 179 W N 1.170 122.470 121.300 0.000 0.000 2.820 179 W HA 0.695 5.355 4.660 -0.000 0.000 0.350 179 W C -0.753 175.791 176.519 0.042 0.000 1.116 179 W CA -1.333 56.029 57.345 0.029 0.000 1.146 179 W CB 2.080 31.559 29.460 0.032 0.000 1.433 179 W HN 0.265 nan 8.180 nan 0.000 0.561 180 V N 2.886 122.990 119.914 0.318 0.000 2.439 180 V HA 0.086 4.206 4.120 -0.000 0.000 0.277 180 V C -0.709 175.508 176.094 0.203 0.000 1.008 180 V CA -0.990 61.422 62.300 0.188 0.000 0.846 180 V CB 0.239 32.105 31.823 0.071 0.000 1.031 180 V HN 0.353 nan 8.190 nan 0.000 0.441 181 Y N 1.794 122.222 120.300 0.213 0.000 2.425 181 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 181 Y C 0.066 176.054 175.900 0.146 0.000 1.157 181 Y CA -0.313 57.901 58.100 0.190 0.000 1.372 181 Y CB 0.522 39.118 38.460 0.226 0.000 1.253 181 Y HN 0.562 nan 8.280 nan 0.000 0.536 182 D N 3.541 123.993 120.400 0.088 0.000 2.175 182 D HA 0.125 4.765 4.640 -0.000 0.000 0.248 182 D C 0.922 177.247 176.300 0.041 0.000 1.047 182 D CA -0.459 53.523 54.000 -0.031 0.000 0.883 182 D CB 2.096 42.901 40.800 0.007 0.000 1.180 182 D HN 0.641 nan 8.370 nan 0.000 0.438 183 V N 1.580 121.485 119.914 -0.014 0.000 3.141 183 V HA 0.014 4.134 4.120 -0.000 0.000 0.265 183 V C 0.926 177.035 176.094 0.025 0.000 1.126 183 V CA 0.912 63.249 62.300 0.062 0.000 1.141 183 V CB -0.399 31.451 31.823 0.046 0.000 0.743 183 V HN 0.380 nan 8.190 nan 0.000 0.492 184 N N 0.499 119.188 118.700 -0.018 0.000 2.348 184 N HA 0.062 4.802 4.740 -0.000 0.000 0.183 184 N C 0.951 176.387 175.510 -0.124 0.000 1.094 184 N CA 1.041 54.060 53.050 -0.052 0.000 0.885 184 N CB 0.368 38.831 38.487 -0.040 0.000 1.065 184 N HN 0.593 nan 8.380 nan 0.000 0.472 185 D N -0.583 119.703 120.400 -0.190 0.000 2.394 185 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 185 D C 1.356 177.338 176.300 -0.529 0.000 0.990 185 D CA 0.959 54.664 54.000 -0.491 0.000 0.902 185 D CB 0.174 40.548 40.800 -0.709 0.000 1.038 185 D HN 0.213 nan 8.370 nan 0.000 0.499 186 G N 0.643 109.321 108.800 -0.203 0.000 2.157 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 186 G C 0.075 175.027 174.900 0.086 0.000 0.979 186 G CA -0.274 44.804 45.100 -0.036 0.000 0.650 186 G HN 0.331 nan 8.290 nan 0.000 0.529 187 F N 0.531 120.534 119.950 0.089 0.000 2.427 187 F HA 0.514 5.041 4.527 -0.000 0.000 0.352 187 F C 1.286 177.139 175.800 0.089 0.000 1.100 187 F CA -1.105 56.924 58.000 0.048 0.000 1.191 187 F CB 0.794 39.801 39.000 0.011 0.000 1.128 187 F HN -0.124 nan 8.300 nan 0.000 0.533 188 L N 4.582 125.947 121.223 0.236 0.000 2.361 188 L HA 0.202 4.542 4.340 -0.000 0.000 0.278 188 L C -0.477 176.385 176.870 -0.013 0.000 1.113 188 L CA -0.424 54.494 54.840 0.131 0.000 0.849 188 L CB 0.544 42.575 42.059 -0.047 0.000 1.155 188 L HN 0.323 nan 8.230 nan 0.000 0.452 189 V N 2.527 122.482 119.914 0.070 0.000 2.347 189 V HA 0.154 4.274 4.120 -0.000 0.000 0.280 189 V C 0.018 176.134 176.094 0.038 0.000 1.021 189 V CA -0.799 61.514 62.300 0.022 0.000 0.847 189 V CB 1.534 33.401 31.823 0.074 0.000 0.990 189 V HN 0.591 nan 8.190 nan 0.000 0.444 190 D N 4.051 124.423 120.400 -0.046 0.000 2.417 190 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 190 D C 0.867 177.259 176.300 0.153 0.000 1.166 190 D CA 0.079 54.149 54.000 0.116 0.000 0.881 190 D CB 1.419 42.251 40.800 0.053 0.000 1.164 190 D HN 0.434 nan 8.370 nan 0.000 0.467 191 Q N 2.578 122.509 119.800 0.218 0.000 2.425 191 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 191 Q C 1.407 177.467 176.000 0.100 0.000 0.933 191 Q CA 0.717 56.596 55.803 0.127 0.000 0.939 191 Q CB 0.760 29.567 28.738 0.115 0.000 1.044 191 Q HN 0.842 nan 8.270 nan 0.000 0.513 192 G N -0.254 108.627 108.800 0.135 0.000 2.232 192 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 192 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 192 G C 0.145 175.108 174.900 0.105 0.000 0.996 192 G CA 0.093 45.251 45.100 0.098 0.000 0.626 192 G HN 0.196 nan 8.290 nan 0.000 0.509 193 V N 2.714 122.703 119.914 0.125 0.000 2.389 193 V HA 0.712 4.832 4.120 -0.000 0.000 0.264 193 V C 0.424 176.591 176.094 0.121 0.000 1.049 193 V CA 0.152 62.532 62.300 0.134 0.000 0.932 193 V CB 1.437 33.368 31.823 0.180 0.000 1.011 193 V HN 0.415 nan 8.190 nan 0.000 0.475 194 M N 5.183 124.837 119.600 0.090 0.000 2.165 194 M HA 0.676 5.156 4.480 -0.000 0.000 0.283 194 M C -0.818 175.486 176.300 0.005 0.000 0.978 194 M CA -0.414 54.901 55.300 0.026 0.000 0.948 194 M CB 1.733 34.379 32.600 0.077 0.000 1.599 194 M HN 0.689 nan 8.290 nan 0.000 0.450 195 A N 3.147 125.963 122.820 -0.007 0.000 2.331 195 A HA 0.709 5.029 4.320 -0.000 0.000 0.320 195 A C 0.545 178.120 177.584 -0.015 0.000 1.138 195 A CA -0.306 51.735 52.037 0.007 0.000 0.790 195 A CB 0.541 19.647 19.000 0.178 0.000 1.206 195 A HN 0.869 nan 8.150 nan 0.000 0.470 196 T N -1.743 112.681 114.554 -0.217 0.000 3.040 196 T HA 0.454 4.804 4.350 -0.000 0.000 0.266 196 T C 0.436 174.562 174.700 -0.958 0.000 1.005 196 T CA 0.597 62.535 62.100 -0.270 0.000 0.906 196 T CB -0.637 68.146 68.868 -0.142 0.000 1.082 196 T HN 1.675 nan 8.240 nan 0.000 0.531 197 S N -0.572 114.271 115.700 -1.428 0.000 2.636 197 S HA 0.598 5.068 4.470 -0.000 0.000 0.266 197 S C 0.260 174.027 174.600 -1.389 0.000 1.147 197 S CA -0.897 56.257 58.200 -1.743 0.000 0.815 197 S CB 1.974 64.731 63.200 -0.739 0.000 1.119 197 S HN 0.001 nan 8.310 nan 0.000 0.470 198 R N 0.917 120.979 120.500 -0.730 0.000 2.075 198 R HA 0.096 4.436 4.340 -0.000 0.000 0.232 198 R C 2.030 178.258 176.300 -0.120 0.000 1.126 198 R CA 2.284 58.276 56.100 -0.180 0.000 0.963 198 R CB -0.903 29.428 30.300 0.052 0.000 0.858 198 R HN 0.850 nan 8.270 nan 0.000 0.435 199 E N -0.917 119.196 120.200 -0.145 0.000 2.072 199 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 199 E C 1.439 177.999 176.600 -0.068 0.000 0.985 199 E CA 1.821 58.176 56.400 -0.075 0.000 0.801 199 E CB -0.005 29.651 29.700 -0.074 0.000 0.750 199 E HN 0.605 nan 8.360 nan 0.000 0.452 200 T N -0.131 114.340 114.554 -0.139 0.000 2.833 200 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 200 T C 1.941 176.625 174.700 -0.027 0.000 1.054 200 T CA 1.005 63.047 62.100 -0.096 0.000 1.135 200 T CB -0.347 68.433 68.868 -0.148 0.000 0.869 200 T HN 0.112 nan 8.240 nan 0.000 0.466 201 L N 1.231 122.437 121.223 -0.027 0.000 1.989 201 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 201 L C 2.688 179.690 176.870 0.221 0.000 1.071 201 L CA 1.897 56.816 54.840 0.132 0.000 0.749 201 L CB -0.690 41.490 42.059 0.201 0.000 0.890 201 L HN 0.078 nan 8.230 nan 0.000 0.431 202 E N -0.033 120.282 120.200 0.193 0.000 2.038 202 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 202 E C 2.253 178.946 176.600 0.156 0.000 1.000 202 E CA 1.654 58.186 56.400 0.220 0.000 0.803 202 E CB -0.333 29.460 29.700 0.155 0.000 0.750 202 E HN 0.455 nan 8.360 nan 0.000 0.448 203 I N 1.142 121.765 120.570 0.087 0.000 2.202 203 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 203 I C 2.611 178.757 176.117 0.048 0.000 1.091 203 I CA 1.458 62.788 61.300 0.050 0.000 1.368 203 I CB -1.670 36.343 38.000 0.021 0.000 1.058 203 I HN 0.064 nan 8.210 nan 0.000 0.410 204 S N 0.413 116.154 115.700 0.067 0.000 2.383 204 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 204 S C 2.230 176.872 174.600 0.070 0.000 1.026 204 S CA 0.772 59.009 58.200 0.062 0.000 0.981 204 S CB -1.090 62.152 63.200 0.070 0.000 0.818 204 S HN 0.465 nan 8.310 nan 0.000 0.472 205 Y N 2.612 122.907 120.300 -0.009 0.000 2.114 205 Y HA -0.012 4.538 4.550 -0.000 0.000 0.284 205 Y C 2.551 178.391 175.900 -0.101 0.000 1.143 205 Y CA 1.734 59.785 58.100 -0.081 0.000 1.135 205 Y CB -0.499 37.830 38.460 -0.219 0.000 0.980 205 Y HN 0.132 nan 8.280 nan 0.000 0.499 206 R N 0.134 120.535 120.500 -0.165 0.000 2.080 206 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 206 R C 1.995 178.186 176.300 -0.183 0.000 1.137 206 R CA 1.776 57.752 56.100 -0.206 0.000 0.943 206 R CB -0.494 29.783 30.300 -0.037 0.000 0.846 206 R HN 0.382 nan 8.270 nan 0.000 0.431 207 N N 0.459 119.101 118.700 -0.097 0.000 2.104 207 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 207 N C 1.612 177.066 175.510 -0.093 0.000 1.024 207 N CA 1.714 54.723 53.050 -0.069 0.000 0.853 207 N CB -0.471 37.999 38.487 -0.028 0.000 1.008 207 N HN 0.272 nan 8.380 nan 0.000 0.424 208 A N 1.126 123.875 122.820 -0.119 0.000 1.873 208 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 208 A C 2.096 179.581 177.584 -0.164 0.000 1.186 208 A CA 0.936 52.906 52.037 -0.111 0.000 0.616 208 A CB -0.436 18.517 19.000 -0.077 0.000 0.823 208 A HN 0.114 nan 8.150 nan 0.000 0.442 209 I N 0.177 120.573 120.570 -0.291 0.000 2.226 209 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 209 I C 2.956 178.993 176.117 -0.134 0.000 1.100 209 I CA 1.332 62.480 61.300 -0.254 0.000 1.374 209 I CB -1.697 36.089 38.000 -0.358 0.000 1.057 209 I HN 0.361 nan 8.210 nan 0.000 0.413 210 A N 0.929 123.676 122.820 -0.123 0.000 1.917 210 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 210 A C 2.454 180.010 177.584 -0.046 0.000 1.182 210 A CA 1.468 53.465 52.037 -0.065 0.000 0.633 210 A CB -0.481 18.483 19.000 -0.059 0.000 0.819 210 A HN 0.284 nan 8.150 nan 0.000 0.448 211 R N -0.785 119.683 120.500 -0.053 0.000 2.066 211 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 211 R C 1.980 178.259 176.300 -0.035 0.000 1.131 211 R CA 0.932 57.010 56.100 -0.036 0.000 0.955 211 R CB -0.751 29.531 30.300 -0.030 0.000 0.851 211 R HN 0.434 nan 8.270 nan 0.000 0.432 212 L N 0.992 122.183 121.223 -0.054 0.000 2.191 212 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 212 L C 1.705 178.552 176.870 -0.038 0.000 1.103 212 L CA 1.502 56.309 54.840 -0.056 0.000 0.769 212 L CB -0.820 41.182 42.059 -0.095 0.000 0.908 212 L HN 0.106 nan 8.230 nan 0.000 0.438 213 S N -0.696 114.990 115.700 -0.023 0.000 2.593 213 S HA 0.200 4.670 4.470 -0.000 0.000 0.217 213 S C 0.898 175.512 174.600 0.022 0.000 0.966 213 S CA -0.144 58.065 58.200 0.014 0.000 0.914 213 S CB 0.015 63.237 63.200 0.037 0.000 0.776 213 S HN 0.222 nan 8.310 nan 0.000 0.523 214 I N 2.672 123.245 120.570 0.006 0.000 2.291 214 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 214 I C -0.165 175.955 176.117 0.006 0.000 1.064 214 I CA 0.071 61.376 61.300 0.009 0.000 1.269 214 I CB 0.337 38.339 38.000 0.002 0.000 1.418 214 I HN 0.052 nan 8.210 nan 0.000 0.485 215 L N 0.000 121.230 121.223 0.011 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.843 54.840 0.005 0.000 0.813 215 L CB 0.000 42.060 42.059 0.002 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502