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 2bpm_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.965 175.900 0.108 0.000 1.272 178 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 178 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 179 H N 1.788 120.958 119.070 0.166 0.000 2.325 179 H HA -0.172 4.384 4.556 -0.000 0.000 0.293 179 H C 1.196 176.617 175.328 0.155 0.000 1.106 179 H CA 2.640 58.772 56.048 0.140 0.000 1.247 179 H CB 0.471 30.292 29.762 0.099 0.000 1.359 179 H HN 0.346 nan 8.280 nan 0.000 0.488 180 E N 0.361 120.746 120.200 0.307 0.000 2.112 180 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 180 E C 2.091 178.816 176.600 0.208 0.000 0.979 180 E CA 0.490 57.036 56.400 0.243 0.000 0.814 180 E CB -0.243 29.547 29.700 0.150 0.000 0.762 180 E HN 0.619 nan 8.360 nan 0.000 0.460 181 D N 0.671 121.176 120.400 0.175 0.000 2.144 181 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 181 D C 2.136 178.554 176.300 0.196 0.000 0.984 181 D CA 0.745 54.850 54.000 0.175 0.000 0.834 181 D CB 0.017 40.936 40.800 0.198 0.000 0.955 181 D HN 0.206 nan 8.370 nan 0.000 0.465 182 I N 0.726 121.404 120.570 0.181 0.000 2.163 182 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 182 I C 2.634 178.831 176.117 0.133 0.000 1.081 182 I CA 0.935 62.316 61.300 0.135 0.000 1.353 182 I CB -0.442 37.584 38.000 0.043 0.000 1.054 182 I HN 0.125 nan 8.210 nan 0.000 0.407 183 H N 1.090 120.181 119.070 0.035 0.000 2.352 183 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 183 H C 2.105 177.521 175.328 0.147 0.000 1.097 183 H CA 2.268 58.359 56.048 0.071 0.000 1.311 183 H CB -0.030 29.802 29.762 0.117 0.000 1.377 183 H HN 0.226 nan 8.280 nan 0.000 0.504 184 T N 0.444 115.143 114.554 0.243 0.000 2.788 184 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 184 T C 1.719 176.504 174.700 0.140 0.000 1.044 184 T CA 1.489 63.699 62.100 0.184 0.000 1.139 184 T CB -0.629 68.357 68.868 0.197 0.000 0.867 184 T HN 0.417 nan 8.240 nan 0.000 0.454 185 Y N 1.627 121.950 120.300 0.037 0.000 2.200 185 Y HA 0.039 4.589 4.550 -0.000 0.000 0.290 185 Y C 1.958 177.860 175.900 0.004 0.000 1.137 185 Y CA 0.847 58.961 58.100 0.023 0.000 1.163 185 Y CB -0.510 37.962 38.460 0.021 0.000 0.988 185 Y HN 0.129 nan 8.280 nan 0.000 0.518 186 L N -0.446 120.733 121.223 -0.073 0.000 2.083 186 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 186 L C 2.558 179.443 176.870 0.023 0.000 1.083 186 L CA 1.007 55.749 54.840 -0.163 0.000 0.752 186 L CB -0.503 41.337 42.059 -0.365 0.000 0.899 186 L HN 0.090 nan 8.230 nan 0.000 0.433 187 R N 0.426 120.944 120.500 0.030 0.000 2.092 187 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 187 R C 2.036 178.337 176.300 0.001 0.000 1.119 187 R CA 1.129 57.257 56.100 0.046 0.000 0.970 187 R CB -0.344 29.932 30.300 -0.040 0.000 0.864 187 R HN 0.527 nan 8.270 nan 0.000 0.440 188 E N -0.220 119.946 120.200 -0.057 0.000 2.046 188 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 188 E C 1.952 178.474 176.600 -0.131 0.000 0.982 188 E CA 0.845 57.198 56.400 -0.078 0.000 0.800 188 E CB -0.003 29.648 29.700 -0.082 0.000 0.756 188 E HN 0.084 nan 8.360 nan 0.000 0.449 189 M N 0.866 120.311 119.600 -0.259 0.000 2.229 189 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 189 M C 2.171 178.424 176.300 -0.079 0.000 1.063 189 M CA 1.359 56.517 55.300 -0.235 0.000 1.114 189 M CB -0.907 31.457 32.600 -0.392 0.000 1.387 189 M HN 0.183 nan 8.290 nan 0.000 0.420 190 E N -0.018 120.180 120.200 -0.003 0.000 2.268 190 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 190 E C 1.588 178.206 176.600 0.032 0.000 0.995 190 E CA 1.050 57.487 56.400 0.061 0.000 0.836 190 E CB -0.312 29.480 29.700 0.152 0.000 0.763 190 E HN 0.269 nan 8.360 nan 0.000 0.491 191 V N 0.844 120.764 119.914 0.011 0.000 3.380 191 V HA -0.069 4.051 4.120 -0.000 0.000 0.268 191 V C 1.716 177.813 176.094 0.005 0.000 1.168 191 V CA 1.445 63.751 62.300 0.011 0.000 1.156 191 V CB -0.262 31.567 31.823 0.011 0.000 0.785 191 V HN 0.265 nan 8.190 nan 0.000 0.487 192 K N -1.441 118.955 120.400 -0.006 0.000 2.306 192 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 192 K C 1.373 177.974 176.600 0.001 0.000 1.083 192 K CA 0.606 56.889 56.287 -0.006 0.000 0.959 192 K CB -0.017 32.471 32.500 -0.020 0.000 0.994 192 K HN 0.277 nan 8.250 nan 0.000 0.492 193 C N 3.312 122.614 119.300 0.003 0.000 2.340 193 C HA 0.130 4.590 4.460 -0.000 0.000 0.375 193 C C 0.517 175.528 174.990 0.035 0.000 1.306 193 C CA -0.391 58.638 59.018 0.017 0.000 1.622 193 C CB -1.965 25.787 27.740 0.021 0.000 1.719 193 C HN 0.199 nan 8.230 nan 0.000 0.592 194 K N 2.730 123.148 120.400 0.031 0.000 2.253 194 K HA 0.312 4.632 4.320 -0.000 0.000 0.277 194 K C -2.007 174.619 176.600 0.044 0.000 1.053 194 K CA -0.946 55.366 56.287 0.042 0.000 0.892 194 K CB 0.891 33.411 32.500 0.034 0.000 1.102 194 K HN 0.193 nan 8.250 nan 0.000 0.469 195 P HA 0.100 nan 4.420 nan 0.000 0.274 195 P C -1.236 176.128 177.300 0.107 0.000 1.246 195 P CA -0.435 62.711 63.100 0.075 0.000 0.795 195 P CB 0.725 32.489 31.700 0.106 0.000 1.006 196 K N 0.712 121.190 120.400 0.130 0.000 2.382 196 K HA 0.091 4.411 4.320 -0.000 0.000 0.286 196 K C 1.396 178.100 176.600 0.172 0.000 1.062 196 K CA -0.406 55.961 56.287 0.133 0.000 1.000 196 K CB 0.171 32.749 32.500 0.129 0.000 0.954 196 K HN 0.110 nan 8.250 nan 0.000 0.470 197 V N 2.586 122.538 119.914 0.063 0.000 2.370 197 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 197 V C 1.593 177.642 176.094 -0.075 0.000 1.068 197 V CA 2.314 64.610 62.300 -0.007 0.000 1.061 197 V CB -0.383 31.409 31.823 -0.053 0.000 0.656 197 V HN 1.041 nan 8.190 nan 0.000 0.455 198 G N -1.634 107.137 108.800 -0.048 0.000 3.936 198 G HA2 0.146 4.106 3.960 -0.000 0.000 0.296 198 G HA3 0.146 4.106 3.960 -0.000 0.000 0.296 198 G C 0.763 175.623 174.900 -0.067 0.000 1.121 198 G CA 0.227 45.268 45.100 -0.097 0.000 0.899 198 G HN 0.617 nan 8.290 nan 0.000 0.542 199 Y N -0.876 119.417 120.300 -0.012 0.000 2.274 199 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 199 Y C 2.240 178.138 175.900 -0.002 0.000 1.145 199 Y CA 1.247 59.342 58.100 -0.008 0.000 1.203 199 Y CB -0.366 38.093 38.460 -0.002 0.000 0.984 199 Y HN 0.206 nan 8.280 nan 0.000 0.533 200 M N 2.329 121.651 119.600 -0.463 0.000 2.149 200 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 200 M C 2.198 178.462 176.300 -0.060 0.000 1.064 200 M CA 2.196 57.352 55.300 -0.240 0.000 1.102 200 M CB -0.571 31.793 32.600 -0.394 0.000 1.369 200 M HN 0.508 nan 8.290 nan 0.000 0.408 201 K N -0.858 119.495 120.400 -0.078 0.000 2.280 201 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 201 K C 1.335 177.934 176.600 -0.000 0.000 1.047 201 K CA 1.405 57.670 56.287 -0.037 0.000 0.942 201 K CB -0.440 32.032 32.500 -0.046 0.000 0.739 201 K HN 0.357 nan 8.250 nan 0.000 0.457 202 K N 0.607 121.024 120.400 0.028 0.000 2.404 202 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 202 K C 0.078 176.713 176.600 0.058 0.000 1.023 202 K CA -0.036 56.276 56.287 0.041 0.000 1.094 202 K CB 0.444 32.974 32.500 0.049 0.000 0.841 202 K HN 0.132 nan 8.250 nan 0.000 0.523 203 Q N 1.551 121.400 119.800 0.082 0.000 2.294 203 Q HA 0.084 4.424 4.340 -0.000 0.000 0.257 203 Q C -1.697 174.335 176.000 0.052 0.000 0.955 203 Q CA -1.530 54.325 55.803 0.087 0.000 0.936 203 Q CB 1.260 30.081 28.738 0.139 0.000 1.188 203 Q HN 0.070 nan 8.270 nan 0.000 0.420 204 P HA -0.071 nan 4.420 nan 0.000 0.229 204 P C 0.195 177.512 177.300 0.028 0.000 1.160 204 P CA 0.962 64.078 63.100 0.027 0.000 0.777 204 P CB 0.685 32.398 31.700 0.021 0.000 0.814 205 D N -0.677 119.746 120.400 0.038 0.000 2.489 205 D HA 0.145 4.785 4.640 -0.000 0.000 0.231 205 D C 0.901 177.226 176.300 0.042 0.000 1.114 205 D CA -0.083 53.938 54.000 0.036 0.000 0.842 205 D CB 0.423 41.245 40.800 0.036 0.000 1.133 205 D HN 0.177 nan 8.370 nan 0.000 0.506 206 I N -1.152 119.452 120.570 0.057 0.000 2.863 206 I HA 0.680 4.850 4.170 -0.000 0.000 0.311 206 I C -0.085 176.066 176.117 0.056 0.000 1.026 206 I CA -0.727 60.611 61.300 0.064 0.000 1.077 206 I CB 2.055 40.111 38.000 0.093 0.000 1.262 206 I HN -0.151 nan 8.210 nan 0.000 0.461 207 T N -1.080 113.503 114.554 0.049 0.000 2.838 207 T HA 0.364 4.714 4.350 -0.000 0.000 0.292 207 T C 0.288 175.005 174.700 0.029 0.000 1.113 207 T CA -0.758 61.357 62.100 0.026 0.000 1.008 207 T CB 1.453 70.330 68.868 0.015 0.000 1.259 207 T HN 0.715 nan 8.240 nan 0.000 0.520 208 N N 0.023 118.724 118.700 0.002 0.000 2.289 208 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 208 N C 1.838 177.373 175.510 0.043 0.000 1.016 208 N CA 0.888 53.944 53.050 0.010 0.000 0.872 208 N CB -0.074 38.402 38.487 -0.018 0.000 0.973 208 N HN 0.454 nan 8.380 nan 0.000 0.433 209 S N 0.663 116.385 115.700 0.036 0.000 2.371 209 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 209 S C 1.879 176.516 174.600 0.061 0.000 1.029 209 S CA 0.886 59.114 58.200 0.048 0.000 0.978 209 S CB -0.020 63.196 63.200 0.028 0.000 0.833 209 S HN 0.288 nan 8.310 nan 0.000 0.466 210 M N 0.659 120.292 119.600 0.054 0.000 2.175 210 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 210 M C 2.344 178.692 176.300 0.080 0.000 1.063 210 M CA 1.158 56.493 55.300 0.058 0.000 1.119 210 M CB -0.272 32.359 32.600 0.052 0.000 1.377 210 M HN 0.184 nan 8.290 nan 0.000 0.415 211 R N 0.622 121.177 120.500 0.092 0.000 2.075 211 R HA -0.097 4.242 4.340 -0.000 0.000 0.232 211 R C 2.149 178.516 176.300 0.111 0.000 1.126 211 R CA 1.498 57.665 56.100 0.113 0.000 0.963 211 R CB -0.212 30.163 30.300 0.126 0.000 0.858 211 R HN 0.335 nan 8.270 nan 0.000 0.435 212 A N 1.126 124.011 122.820 0.108 0.000 1.902 212 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 212 A C 2.135 179.794 177.584 0.124 0.000 1.181 212 A CA 1.397 53.507 52.037 0.122 0.000 0.623 212 A CB -0.473 18.625 19.000 0.164 0.000 0.818 212 A HN 0.367 nan 8.150 nan 0.000 0.443 213 I N -0.925 119.715 120.570 0.118 0.000 2.315 213 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 213 I C 2.420 178.632 176.117 0.158 0.000 1.117 213 I CA 1.097 62.469 61.300 0.119 0.000 1.404 213 I CB -0.217 37.830 38.000 0.078 0.000 1.071 213 I HN 0.411 nan 8.210 nan 0.000 0.419 214 L N 0.404 121.718 121.223 0.151 0.000 2.027 214 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 214 L C 2.413 179.449 176.870 0.277 0.000 1.074 214 L CA 1.798 56.770 54.840 0.221 0.000 0.745 214 L CB -0.450 41.710 42.059 0.168 0.000 0.898 214 L HN -0.038 nan 8.230 nan 0.000 0.433 215 V N 0.016 120.032 119.914 0.170 0.000 2.295 215 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 215 V C 2.341 178.495 176.094 0.100 0.000 1.049 215 V CA 2.049 64.414 62.300 0.109 0.000 1.024 215 V CB -0.922 30.931 31.823 0.051 0.000 0.648 215 V HN 0.600 nan 8.190 nan 0.000 0.447 216 D N -1.204 119.265 120.400 0.115 0.000 2.149 216 D HA -0.284 4.356 4.640 -0.000 0.000 0.198 216 D C 1.874 178.264 176.300 0.151 0.000 0.990 216 D CA 1.662 55.724 54.000 0.102 0.000 0.839 216 D CB -0.226 40.640 40.800 0.110 0.000 0.948 216 D HN 0.575 nan 8.370 nan 0.000 0.460 217 W N 0.750 122.068 121.300 0.030 0.000 2.388 217 W HA -0.035 4.625 4.660 -0.000 0.000 0.294 217 W C 1.679 178.220 176.519 0.037 0.000 1.212 217 W CA 1.028 58.393 57.345 0.034 0.000 1.271 217 W CB -0.379 29.108 29.460 0.045 0.000 1.126 217 W HN 0.028 nan 8.180 nan 0.000 0.535 218 L N -0.198 120.988 121.223 -0.061 0.000 2.083 218 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 218 L C 2.298 179.042 176.870 -0.209 0.000 1.083 218 L CA 1.177 55.866 54.840 -0.252 0.000 0.752 218 L CB -1.235 40.790 42.059 -0.057 0.000 0.899 218 L HN -0.156 nan 8.230 nan 0.000 0.433 219 V N -0.213 119.640 119.914 -0.100 0.000 2.343 219 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 219 V C 2.392 178.430 176.094 -0.094 0.000 1.051 219 V CA 1.783 64.047 62.300 -0.059 0.000 1.036 219 V CB -0.407 31.416 31.823 -0.001 0.000 0.654 219 V HN 0.455 nan 8.190 nan 0.000 0.451 220 E N -0.253 119.865 120.200 -0.137 0.000 2.077 220 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 220 E C 2.257 178.696 176.600 -0.270 0.000 0.989 220 E CA 1.500 57.807 56.400 -0.155 0.000 0.800 220 E CB -0.163 29.472 29.700 -0.108 0.000 0.746 220 E HN 0.450 nan 8.360 nan 0.000 0.452 221 V N 0.709 120.351 119.914 -0.453 0.000 2.392 221 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 221 V C 2.323 178.230 176.094 -0.312 0.000 1.059 221 V CA 1.946 63.935 62.300 -0.517 0.000 1.051 221 V CB -0.944 30.484 31.823 -0.659 0.000 0.658 221 V HN 0.417 nan 8.190 nan 0.000 0.455 222 G N -0.613 108.079 108.800 -0.180 0.000 2.422 222 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 222 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 222 G C 1.506 176.379 174.900 -0.045 0.000 1.146 222 G CA 0.603 45.671 45.100 -0.054 0.000 0.769 222 G HN 0.474 nan 8.290 nan 0.000 0.547 223 E N 0.486 120.637 120.200 -0.082 0.000 2.112 223 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 223 E C 2.534 179.077 176.600 -0.095 0.000 0.979 223 E CA 0.389 56.752 56.400 -0.061 0.000 0.814 223 E CB -0.149 29.521 29.700 -0.050 0.000 0.762 223 E HN 0.317 nan 8.360 nan 0.000 0.460 224 E N -0.014 120.066 120.200 -0.200 0.000 2.077 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 224 E C 1.223 177.723 176.600 -0.168 0.000 0.989 224 E CA 0.922 57.158 56.400 -0.273 0.000 0.800 224 E CB -0.162 29.221 29.700 -0.529 0.000 0.746 224 E HN 0.341 nan 8.360 nan 0.000 0.452 225 Y N 0.545 120.794 120.300 -0.085 0.000 2.524 225 Y HA 0.166 4.716 4.550 -0.000 0.000 0.266 225 Y C 0.186 176.056 175.900 -0.050 0.000 1.180 225 Y CA -0.735 57.313 58.100 -0.087 0.000 1.244 225 Y CB 0.153 38.524 38.460 -0.148 0.000 1.125 225 Y HN -0.172 nan 8.280 nan 0.000 0.524 226 K N 0.339 120.791 120.400 0.087 0.000 3.278 226 K HA -0.208 4.112 4.320 -0.000 0.000 0.270 226 K C -0.497 176.148 176.600 0.074 0.000 0.955 226 K CA 0.461 56.780 56.287 0.053 0.000 0.723 226 K CB -2.175 30.344 32.500 0.031 0.000 1.382 226 K HN 0.433 nan 8.250 nan 0.000 0.461 227 L N 0.881 122.159 121.223 0.092 0.000 2.399 227 L HA 0.173 4.513 4.340 -0.000 0.000 0.266 227 L C 1.393 178.325 176.870 0.103 0.000 1.114 227 L CA -0.762 54.144 54.840 0.110 0.000 0.804 227 L CB 0.535 42.676 42.059 0.137 0.000 1.146 227 L HN 0.087 nan 8.230 nan 0.000 0.451 228 Q N 1.169 121.036 119.800 0.111 0.000 2.474 228 Q HA 0.015 4.355 4.340 -0.000 0.000 0.256 228 Q C 0.588 176.673 176.000 0.142 0.000 1.048 228 Q CA -0.011 55.864 55.803 0.120 0.000 0.922 228 Q CB 0.461 29.267 28.738 0.113 0.000 1.288 228 Q HN 0.468 nan 8.270 nan 0.000 0.484 229 N N 1.420 120.225 118.700 0.174 0.000 2.166 229 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 229 N C 1.422 177.088 175.510 0.260 0.000 1.019 229 N CA 1.016 54.203 53.050 0.228 0.000 0.856 229 N CB 0.039 38.689 38.487 0.271 0.000 0.993 229 N HN 0.553 nan 8.380 nan 0.000 0.426 230 E N 0.523 120.822 120.200 0.166 0.000 2.118 230 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 230 E C 1.482 178.160 176.600 0.131 0.000 0.992 230 E CA 1.449 57.922 56.400 0.122 0.000 0.804 230 E CB -0.401 29.352 29.700 0.088 0.000 0.741 230 E HN 0.242 nan 8.360 nan 0.000 0.458 231 T N 0.894 115.523 114.554 0.124 0.000 2.746 231 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 231 T C 1.670 176.389 174.700 0.031 0.000 1.039 231 T CA 1.225 63.379 62.100 0.091 0.000 1.142 231 T CB -0.384 68.555 68.868 0.118 0.000 0.866 231 T HN 0.179 nan 8.240 nan 0.000 0.444 232 L N 0.927 122.186 121.223 0.060 0.000 2.017 232 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 232 L C 2.375 179.202 176.870 -0.072 0.000 1.073 232 L CA 1.889 56.722 54.840 -0.011 0.000 0.745 232 L CB -0.849 41.207 42.059 -0.005 0.000 0.894 232 L HN 0.361 nan 8.230 nan 0.000 0.432 233 H N -0.528 118.508 119.070 -0.057 0.000 2.352 233 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 233 H C 2.340 177.567 175.328 -0.168 0.000 1.097 233 H CA 2.080 58.082 56.048 -0.077 0.000 1.311 233 H CB -0.130 29.607 29.762 -0.041 0.000 1.377 233 H HN 0.368 nan 8.280 nan 0.000 0.504 234 L N 0.232 121.389 121.223 -0.111 0.000 2.046 234 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 234 L C 2.985 179.318 176.870 -0.896 0.000 1.077 234 L CA 0.930 55.498 54.840 -0.454 0.000 0.747 234 L CB -0.504 41.316 42.059 -0.397 0.000 0.896 234 L HN 0.232 nan 8.230 nan 0.000 0.432 235 A N -0.355 122.124 122.820 -0.568 0.000 1.902 235 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 235 A C 2.318 179.749 177.584 -0.255 0.000 1.181 235 A CA 1.811 53.579 52.037 -0.448 0.000 0.623 235 A CB -0.826 18.061 19.000 -0.187 0.000 0.818 235 A HN 0.207 nan 8.150 nan 0.000 0.443 236 V N 1.440 121.250 119.914 -0.173 0.000 2.407 236 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 236 V C 2.551 178.625 176.094 -0.032 0.000 1.055 236 V CA 2.082 64.339 62.300 -0.071 0.000 1.049 236 V CB -1.001 30.776 31.823 -0.077 0.000 0.662 236 V HN 0.794 nan 8.190 nan 0.000 0.455 237 N N -0.072 118.578 118.700 -0.083 0.000 2.120 237 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 237 N C 1.938 177.533 175.510 0.141 0.000 1.024 237 N CA 1.846 54.906 53.050 0.017 0.000 0.852 237 N CB -0.188 38.297 38.487 -0.003 0.000 1.003 237 N HN 0.489 nan 8.380 nan 0.000 0.424 238 Y N 1.354 121.644 120.300 -0.016 0.000 2.200 238 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 238 Y C 2.525 178.427 175.900 0.004 0.000 1.137 238 Y CA 0.134 58.219 58.100 -0.025 0.000 1.163 238 Y CB -0.866 37.555 38.460 -0.066 0.000 0.988 238 Y HN 0.029 nan 8.280 nan 0.000 0.518 239 I N 0.045 120.701 120.570 0.143 0.000 2.179 239 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 239 I C 1.984 178.148 176.117 0.080 0.000 1.088 239 I CA 1.674 63.027 61.300 0.089 0.000 1.357 239 I CB -0.351 37.686 38.000 0.062 0.000 1.051 239 I HN 0.085 nan 8.210 nan 0.000 0.409 240 D N 0.622 121.065 120.400 0.071 0.000 2.144 240 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 240 D C 2.371 178.598 176.300 -0.122 0.000 0.984 240 D CA 1.151 55.158 54.000 0.012 0.000 0.834 240 D CB -0.176 40.724 40.800 0.166 0.000 0.955 240 D HN 0.290 nan 8.370 nan 0.000 0.465 241 R N -0.559 119.943 120.500 0.003 0.000 2.090 241 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 241 R C 2.193 178.460 176.300 -0.055 0.000 1.110 241 R CA 0.508 56.595 56.100 -0.021 0.000 0.973 241 R CB -0.334 29.989 30.300 0.039 0.000 0.869 241 R HN 0.150 nan 8.270 nan 0.000 0.440 242 F N 1.232 121.104 119.950 -0.131 0.000 2.146 242 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 242 F C 1.720 177.401 175.800 -0.198 0.000 1.096 242 F CA 1.347 59.267 58.000 -0.134 0.000 1.275 242 F CB -0.037 38.908 39.000 -0.092 0.000 1.008 242 F HN -0.107 nan 8.300 nan 0.000 0.480 243 L N -0.733 120.445 121.223 -0.076 0.000 2.275 243 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 243 L C 2.345 178.869 176.870 -0.575 0.000 1.119 243 L CA 0.883 55.540 54.840 -0.305 0.000 0.790 243 L CB -0.779 41.039 42.059 -0.403 0.000 0.919 243 L HN 0.071 nan 8.230 nan 0.000 0.443 244 S N -0.482 114.859 115.700 -0.599 0.000 2.442 244 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 244 S C 1.755 176.234 174.600 -0.201 0.000 1.007 244 S CA 1.469 59.449 58.200 -0.367 0.000 0.965 244 S CB -0.020 63.059 63.200 -0.201 0.000 0.773 244 S HN 0.638 nan 8.310 nan 0.000 0.504 245 S N -0.915 114.627 115.700 -0.263 0.000 2.787 245 S HA 0.432 4.902 4.470 -0.000 0.000 0.255 245 S C 0.036 174.465 174.600 -0.284 0.000 1.051 245 S CA -0.548 57.516 58.200 -0.227 0.000 1.124 245 S CB 0.326 63.399 63.200 -0.212 0.000 1.104 245 S HN 0.103 nan 8.310 nan 0.000 0.623 246 M N 2.046 121.432 119.600 -0.357 0.000 2.204 246 M HA 0.482 4.962 4.480 -0.000 0.000 0.293 246 M C -0.873 175.342 176.300 -0.141 0.000 0.994 246 M CA -0.283 54.817 55.300 -0.334 0.000 0.925 246 M CB 1.561 33.737 32.600 -0.706 0.000 1.577 246 M HN -0.038 nan 8.290 nan 0.000 0.439 247 S N 2.011 117.671 115.700 -0.067 0.000 2.549 247 S HA 0.564 5.034 4.470 -0.000 0.000 0.279 247 S C -0.069 174.553 174.600 0.038 0.000 1.321 247 S CA -0.460 57.740 58.200 0.000 0.000 1.054 247 S CB 0.603 63.805 63.200 0.002 0.000 0.899 247 S HN 0.486 nan 8.310 nan 0.000 0.497 248 V N 4.871 124.828 119.914 0.071 0.000 2.623 248 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 248 V C -0.130 176.007 176.094 0.072 0.000 1.054 248 V CA -0.752 61.604 62.300 0.092 0.000 0.882 248 V CB 1.682 33.591 31.823 0.144 0.000 1.002 248 V HN 0.741 nan 8.190 nan 0.000 0.424 249 L N 3.887 125.145 121.223 0.058 0.000 2.466 249 L HA 0.420 4.760 4.340 -0.000 0.000 0.257 249 L C 1.881 178.783 176.870 0.053 0.000 1.189 249 L CA -0.334 54.535 54.840 0.050 0.000 0.813 249 L CB 0.408 42.492 42.059 0.041 0.000 1.118 249 L HN 0.662 nan 8.230 nan 0.000 0.471 250 R N 1.578 122.105 120.500 0.046 0.000 2.133 250 R HA -0.201 4.139 4.340 -0.000 0.000 0.245 250 R C 1.913 178.243 176.300 0.050 0.000 1.137 250 R CA 1.818 57.943 56.100 0.042 0.000 0.947 250 R CB -0.782 29.534 30.300 0.028 0.000 0.865 250 R HN 0.960 nan 8.270 nan 0.000 0.437 251 G N 0.672 109.506 108.800 0.056 0.000 2.535 251 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 251 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 251 G C 1.173 176.171 174.900 0.164 0.000 1.122 251 G CA 0.511 45.663 45.100 0.087 0.000 0.769 251 G HN 0.159 nan 8.290 nan 0.000 0.549 252 K N -0.474 119.987 120.400 0.102 0.000 2.373 252 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 252 K C 1.865 178.466 176.600 0.002 0.000 1.054 252 K CA -0.423 55.889 56.287 0.042 0.000 1.065 252 K CB 0.163 32.666 32.500 0.004 0.000 0.886 252 K HN 0.282 nan 8.250 nan 0.000 0.546 253 L N 2.185 123.437 121.223 0.047 0.000 2.042 253 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 253 L C 2.364 179.249 176.870 0.025 0.000 1.076 253 L CA 2.005 56.868 54.840 0.038 0.000 0.749 253 L CB -0.408 41.685 42.059 0.057 0.000 0.893 253 L HN 0.237 nan 8.230 nan 0.000 0.432 254 Q N -1.373 118.463 119.800 0.059 0.000 2.224 254 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 254 Q C 2.158 178.197 176.000 0.064 0.000 0.970 254 Q CA 1.379 57.221 55.803 0.065 0.000 0.865 254 Q CB -0.155 28.581 28.738 -0.004 0.000 0.922 254 Q HN 0.517 nan 8.270 nan 0.000 0.445 255 L N -0.043 121.065 121.223 -0.192 0.000 2.046 255 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 255 L C 2.068 178.754 176.870 -0.308 0.000 1.077 255 L CA 1.492 55.967 54.840 -0.609 0.000 0.747 255 L CB -0.740 40.712 42.059 -1.011 0.000 0.896 255 L HN 0.085 nan 8.230 nan 0.000 0.432 256 V N 0.257 120.014 119.914 -0.261 0.000 2.343 256 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 256 V C 2.641 178.617 176.094 -0.197 0.000 1.051 256 V CA 1.810 63.906 62.300 -0.340 0.000 1.036 256 V CB -1.681 29.928 31.823 -0.358 0.000 0.654 256 V HN 0.629 nan 8.190 nan 0.000 0.451 257 G N -0.563 108.212 108.800 -0.042 0.000 2.418 257 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 257 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 257 G C 1.697 176.667 174.900 0.117 0.000 1.158 257 G CA 1.556 46.707 45.100 0.086 0.000 0.771 257 G HN 0.470 nan 8.290 nan 0.000 0.545 258 T N 1.724 116.378 114.554 0.168 0.000 2.708 258 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 258 T C 2.831 177.464 174.700 -0.112 0.000 1.037 258 T CA 1.646 63.844 62.100 0.163 0.000 1.146 258 T CB -0.451 68.570 68.868 0.254 0.000 0.865 258 T HN 0.370 nan 8.240 nan 0.000 0.435 259 A N 1.396 124.129 122.820 -0.145 0.000 1.933 259 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 259 A C 2.626 180.096 177.584 -0.190 0.000 1.175 259 A CA 1.887 53.801 52.037 -0.204 0.000 0.628 259 A CB -1.067 17.802 19.000 -0.219 0.000 0.814 259 A HN 0.516 nan 8.150 nan 0.000 0.444 260 A N -1.197 121.545 122.820 -0.131 0.000 1.902 260 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 260 A C 2.159 179.718 177.584 -0.041 0.000 1.181 260 A CA 2.169 54.199 52.037 -0.012 0.000 0.623 260 A CB -0.454 18.550 19.000 0.007 0.000 0.818 260 A HN 0.501 nan 8.150 nan 0.000 0.443 261 M N -0.805 118.714 119.600 -0.136 0.000 2.175 261 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 261 M C 1.839 177.907 176.300 -0.387 0.000 1.063 261 M CA 1.317 56.518 55.300 -0.165 0.000 1.119 261 M CB -0.569 31.996 32.600 -0.059 0.000 1.377 261 M HN 0.379 nan 8.290 nan 0.000 0.415 262 L N -0.341 120.421 121.223 -0.769 0.000 2.046 262 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 262 L C 1.952 178.680 176.870 -0.238 0.000 1.077 262 L CA 1.908 56.240 54.840 -0.847 0.000 0.747 262 L CB -0.780 40.837 42.059 -0.738 0.000 0.896 262 L HN 0.390 nan 8.230 nan 0.000 0.432 263 L N -0.727 120.429 121.223 -0.112 0.000 2.109 263 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 263 L C 2.633 179.632 176.870 0.215 0.000 1.086 263 L CA 1.010 55.875 54.840 0.042 0.000 0.760 263 L CB -0.812 41.255 42.059 0.013 0.000 0.910 263 L HN 0.364 nan 8.230 nan 0.000 0.437 264 A N -0.835 122.121 122.820 0.225 0.000 1.930 264 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 264 A C 2.496 180.211 177.584 0.218 0.000 1.175 264 A CA 1.871 54.036 52.037 0.214 0.000 0.627 264 A CB -0.456 18.515 19.000 -0.048 0.000 0.815 264 A HN 0.349 nan 8.150 nan 0.000 0.443 265 S N -0.103 115.691 115.700 0.158 0.000 2.355 265 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 265 S C 1.938 176.638 174.600 0.166 0.000 1.031 265 S CA 1.572 59.884 58.200 0.187 0.000 0.993 265 S CB -0.242 63.121 63.200 0.272 0.000 0.859 265 S HN 0.626 nan 8.310 nan 0.000 0.453 266 K N 0.076 120.563 120.400 0.146 0.000 2.152 266 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 266 K C 1.832 178.513 176.600 0.134 0.000 1.048 266 K CA 1.322 57.678 56.287 0.115 0.000 0.933 266 K CB -0.244 32.311 32.500 0.092 0.000 0.721 266 K HN 0.357 nan 8.250 nan 0.000 0.447 267 F N 1.575 121.566 119.950 0.069 0.000 2.149 267 F HA -0.110 4.417 4.527 -0.000 0.000 0.294 267 F C 2.300 178.136 175.800 0.061 0.000 1.095 267 F CA 1.365 59.410 58.000 0.074 0.000 1.276 267 F CB 0.187 39.261 39.000 0.124 0.000 1.023 267 F HN -0.107 nan 8.300 nan 0.000 0.480 268 E N 0.249 120.573 120.200 0.206 0.000 2.166 268 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 268 E C 0.394 177.015 176.600 0.035 0.000 0.967 268 E CA 0.242 56.702 56.400 0.100 0.000 0.840 268 E CB -0.157 29.689 29.700 0.244 0.000 0.795 268 E HN 0.198 nan 8.360 nan 0.000 0.470 269 E N 0.504 120.747 120.200 0.071 0.000 2.383 269 E HA 0.036 4.386 4.350 -0.000 0.000 0.264 269 E C 1.332 177.946 176.600 0.022 0.000 1.050 269 E CA 0.016 56.458 56.400 0.071 0.000 0.896 269 E CB 0.908 30.676 29.700 0.113 0.000 0.982 269 E HN 0.237 nan 8.360 nan 0.000 0.424 270 I N 0.902 121.504 120.570 0.053 0.000 2.252 270 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 270 I C 0.277 176.309 176.117 -0.141 0.000 1.102 270 I CA 1.196 62.486 61.300 -0.017 0.000 1.385 270 I CB 0.038 38.111 38.000 0.122 0.000 1.064 270 I HN 0.351 nan 8.210 nan 0.000 0.414 271 Y N 2.105 122.406 120.300 0.001 0.000 2.646 271 Y HA 0.353 4.903 4.550 -0.000 0.000 0.334 271 Y C -2.194 173.711 175.900 0.008 0.000 1.004 271 Y CA -3.033 55.067 58.100 -0.001 0.000 1.301 271 Y CB 0.258 38.712 38.460 -0.010 0.000 1.093 271 Y HN -0.030 nan 8.280 nan 0.000 0.530 272 P HA 0.241 nan 4.420 nan 0.000 0.275 272 P C -2.636 174.720 177.300 0.092 0.000 1.227 272 P CA -1.383 61.789 63.100 0.120 0.000 0.781 272 P CB 1.091 32.859 31.700 0.114 0.000 0.906 273 P HA 0.167 nan 4.420 nan 0.000 0.272 273 P C -0.013 177.299 177.300 0.019 0.000 1.223 273 P CA 0.034 63.060 63.100 -0.122 0.000 0.784 273 P CB 0.470 31.858 31.700 -0.521 0.000 0.923 274 E N 0.158 120.323 120.200 -0.057 0.000 2.392 274 E HA 0.027 4.377 4.350 -0.000 0.000 0.259 274 E C 1.128 177.768 176.600 0.066 0.000 1.108 274 E CA -0.564 55.839 56.400 0.006 0.000 0.916 274 E CB 0.471 30.147 29.700 -0.040 0.000 0.989 274 E HN 0.097 nan 8.360 nan 0.000 0.432 275 V N 1.831 121.800 119.914 0.091 0.000 2.392 275 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 275 V C 2.060 178.164 176.094 0.017 0.000 1.059 275 V CA 2.314 64.691 62.300 0.129 0.000 1.051 275 V CB -0.894 30.962 31.823 0.056 0.000 0.658 275 V HN 0.831 nan 8.190 nan 0.000 0.455 276 A N -0.199 122.536 122.820 -0.141 0.000 1.940 276 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 276 A C 2.210 179.312 177.584 -0.802 0.000 1.176 276 A CA 1.970 53.750 52.037 -0.430 0.000 0.631 276 A CB -0.447 18.314 19.000 -0.399 0.000 0.814 276 A HN 0.646 nan 8.150 nan 0.000 0.446 277 E N -1.422 118.491 120.200 -0.478 0.000 2.150 277 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 277 E C 1.592 178.115 176.600 -0.128 0.000 0.985 277 E CA 0.990 57.189 56.400 -0.334 0.000 0.814 277 E CB -0.241 29.161 29.700 -0.496 0.000 0.752 277 E HN 0.703 nan 8.360 nan 0.000 0.466 278 F N 0.365 120.319 119.950 0.006 0.000 2.206 278 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 278 F C 2.263 178.170 175.800 0.178 0.000 1.090 278 F CA 0.629 58.723 58.000 0.156 0.000 1.323 278 F CB -0.334 38.728 39.000 0.103 0.000 1.028 278 F HN -0.140 nan 8.300 nan 0.000 0.492 279 V N -1.121 118.917 119.914 0.207 0.000 2.427 279 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 279 V C 2.113 178.358 176.094 0.253 0.000 1.051 279 V CA 1.481 63.891 62.300 0.184 0.000 1.048 279 V CB -0.852 30.999 31.823 0.048 0.000 0.666 279 V HN 0.235 nan 8.190 nan 0.000 0.456 280 Y N 0.958 121.370 120.300 0.187 0.000 2.128 280 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 280 Y C 2.241 178.251 175.900 0.183 0.000 1.154 280 Y CA 1.311 59.504 58.100 0.156 0.000 1.149 280 Y CB -1.134 37.410 38.460 0.139 0.000 0.976 280 Y HN 0.435 nan 8.280 nan 0.000 0.505 281 I N -1.399 119.416 120.570 0.409 0.000 3.444 281 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 281 I C 1.483 177.883 176.117 0.473 0.000 1.302 281 I CA 1.286 62.798 61.300 0.353 0.000 1.368 281 I CB -1.542 36.587 38.000 0.216 0.000 1.048 281 I HN 0.145 nan 8.210 nan 0.000 0.487 282 T N -3.836 110.954 114.554 0.393 0.000 3.145 282 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 282 T C 0.541 175.292 174.700 0.085 0.000 1.039 282 T CA -0.159 62.099 62.100 0.263 0.000 0.928 282 T CB -0.567 68.476 68.868 0.292 0.000 1.029 282 T HN 0.347 nan 8.240 nan 0.000 0.554 283 D N 2.714 123.196 120.400 0.138 0.000 2.751 283 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 283 D C -0.438 175.883 176.300 0.035 0.000 1.149 283 D CA 1.230 55.274 54.000 0.074 0.000 0.682 283 D CB -1.389 39.424 40.800 0.021 0.000 1.068 283 D HN 0.613 nan 8.370 nan 0.000 0.429 284 D N -2.103 118.344 120.400 0.078 0.000 2.772 284 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 284 D C 1.081 177.349 176.300 -0.054 0.000 1.143 284 D CA 1.382 55.414 54.000 0.052 0.000 0.700 284 D CB -1.540 39.298 40.800 0.064 0.000 1.076 284 D HN 0.375 nan 8.370 nan 0.000 0.430 285 T N -1.425 113.016 114.554 -0.188 0.000 2.942 285 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 285 T C 0.623 175.030 174.700 -0.487 0.000 1.062 285 T CA 1.068 62.890 62.100 -0.464 0.000 1.139 285 T CB 0.143 68.505 68.868 -0.844 0.000 0.883 285 T HN 0.258 nan 8.240 nan 0.000 0.468 286 Y N 0.690 121.013 120.300 0.037 0.000 2.602 286 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 286 Y C 0.624 176.553 175.900 0.048 0.000 1.029 286 Y CA -1.993 56.129 58.100 0.035 0.000 1.080 286 Y CB 0.755 39.234 38.460 0.033 0.000 1.284 286 Y HN -0.102 nan 8.280 nan 0.000 0.485 287 T N -2.709 111.971 114.554 0.210 0.000 2.923 287 T HA 0.386 4.736 4.350 -0.000 0.000 0.281 287 T C 0.696 175.460 174.700 0.106 0.000 0.995 287 T CA -0.877 61.300 62.100 0.127 0.000 0.985 287 T CB 1.396 70.318 68.868 0.090 0.000 1.114 287 T HN 0.629 nan 8.240 nan 0.000 0.548 288 K N 0.110 120.552 120.400 0.070 0.000 2.057 288 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 288 K C 2.313 178.936 176.600 0.039 0.000 1.049 288 K CA 1.263 57.579 56.287 0.047 0.000 0.931 288 K CB -0.211 32.304 32.500 0.025 0.000 0.714 288 K HN 0.645 nan 8.250 nan 0.000 0.440 289 K N 1.623 122.047 120.400 0.039 0.000 2.001 289 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 289 K C 2.179 178.791 176.600 0.019 0.000 1.050 289 K CA 1.832 58.137 56.287 0.030 0.000 0.934 289 K CB -0.018 32.501 32.500 0.032 0.000 0.718 289 K HN 0.145 nan 8.250 nan 0.000 0.443 290 Q N -0.051 119.765 119.800 0.026 0.000 2.077 290 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 290 Q C 2.177 178.149 176.000 -0.048 0.000 0.989 290 Q CA 1.948 57.748 55.803 -0.005 0.000 0.853 290 Q CB -0.099 28.653 28.738 0.023 0.000 0.907 290 Q HN 0.203 nan 8.270 nan 0.000 0.418 291 V N 1.053 120.954 119.914 -0.022 0.000 2.295 291 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 291 V C 2.176 178.242 176.094 -0.047 0.000 1.049 291 V CA 1.567 63.840 62.300 -0.046 0.000 1.024 291 V CB -0.456 31.378 31.823 0.019 0.000 0.648 291 V HN 0.366 nan 8.190 nan 0.000 0.447 292 L N -0.710 120.505 121.223 -0.013 0.000 2.141 292 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 292 L C 2.791 179.670 176.870 0.015 0.000 1.094 292 L CA 1.242 56.081 54.840 -0.001 0.000 0.763 292 L CB -0.559 41.511 42.059 0.018 0.000 0.908 292 L HN 0.280 nan 8.230 nan 0.000 0.437 293 R N -0.502 119.999 120.500 0.001 0.000 2.092 293 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 293 R C 2.161 178.451 176.300 -0.017 0.000 1.119 293 R CA 1.340 57.439 56.100 -0.002 0.000 0.970 293 R CB -0.388 29.893 30.300 -0.031 0.000 0.864 293 R HN 0.244 nan 8.270 nan 0.000 0.440 294 M N 1.443 121.005 119.600 -0.064 0.000 2.229 294 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 294 M C 1.979 178.215 176.300 -0.107 0.000 1.063 294 M CA 1.582 56.815 55.300 -0.111 0.000 1.114 294 M CB -0.149 32.334 32.600 -0.196 0.000 1.387 294 M HN 0.076 nan 8.290 nan 0.000 0.420 295 E N -1.278 118.873 120.200 -0.083 0.000 2.077 295 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 295 E C 2.016 178.579 176.600 -0.061 0.000 0.989 295 E CA 1.739 58.079 56.400 -0.099 0.000 0.800 295 E CB -0.379 29.272 29.700 -0.083 0.000 0.746 295 E HN 0.810 nan 8.360 nan 0.000 0.452 296 H N -0.410 118.598 119.070 -0.104 0.000 2.290 296 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 296 H C 2.294 177.573 175.328 -0.081 0.000 1.087 296 H CA 1.537 57.536 56.048 -0.082 0.000 1.291 296 H CB -0.043 29.700 29.762 -0.031 0.000 1.369 296 H HN 0.228 nan 8.280 nan 0.000 0.492 297 L N 0.461 121.771 121.223 0.145 0.000 2.042 297 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 297 L C 2.354 179.320 176.870 0.161 0.000 1.076 297 L CA 1.303 56.216 54.840 0.122 0.000 0.749 297 L CB -0.724 41.396 42.059 0.102 0.000 0.893 297 L HN 0.258 nan 8.230 nan 0.000 0.432 298 V N -0.553 119.394 119.914 0.055 0.000 2.407 298 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 298 V C 2.555 178.594 176.094 -0.093 0.000 1.055 298 V CA 1.857 64.176 62.300 0.031 0.000 1.049 298 V CB -0.479 31.220 31.823 -0.207 0.000 0.662 298 V HN 0.436 nan 8.190 nan 0.000 0.455 299 L N -0.406 120.671 121.223 -0.243 0.000 2.056 299 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 299 L C 2.580 179.222 176.870 -0.380 0.000 1.078 299 L CA 1.720 56.224 54.840 -0.561 0.000 0.749 299 L CB -0.552 40.937 42.059 -0.952 0.000 0.901 299 L HN 0.284 nan 8.230 nan 0.000 0.433 300 K N 0.134 120.468 120.400 -0.109 0.000 2.002 300 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 300 K C 2.007 178.609 176.600 0.004 0.000 1.048 300 K CA 1.642 57.949 56.287 0.033 0.000 0.930 300 K CB -0.038 32.533 32.500 0.119 0.000 0.714 300 K HN 0.070 nan 8.250 nan 0.000 0.438 301 V N 1.675 121.590 119.914 0.001 0.000 2.407 301 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 301 V C 2.071 178.133 176.094 -0.052 0.000 1.055 301 V CA 1.496 63.770 62.300 -0.044 0.000 1.049 301 V CB -0.296 31.471 31.823 -0.094 0.000 0.662 301 V HN 0.331 nan 8.190 nan 0.000 0.455 302 L N 0.590 121.775 121.223 -0.064 0.000 2.591 302 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 302 L C 1.318 178.144 176.870 -0.073 0.000 1.133 302 L CA 0.770 55.553 54.840 -0.096 0.000 0.880 302 L CB -0.832 41.113 42.059 -0.190 0.000 1.033 302 L HN 0.665 nan 8.230 nan 0.000 0.450 303 T N -3.662 110.875 114.554 -0.029 0.000 3.852 303 T HA -0.331 4.019 4.350 -0.000 0.000 0.361 303 T C 0.396 175.223 174.700 0.212 0.000 0.759 303 T CA 0.650 62.811 62.100 0.102 0.000 1.899 303 T CB -2.755 66.158 68.868 0.076 0.000 1.822 303 T HN 0.332 nan 8.240 nan 0.000 0.778 304 F N -1.103 118.795 119.950 -0.087 0.000 3.048 304 F HA -0.165 4.362 4.527 -0.000 0.000 0.287 304 F C 0.606 176.339 175.800 -0.113 0.000 0.796 304 F CA 1.309 59.249 58.000 -0.101 0.000 1.111 304 F CB -1.550 37.413 39.000 -0.061 0.000 1.320 304 F HN 0.542 nan 8.300 nan 0.000 0.430 305 D N 1.921 122.312 120.400 -0.015 0.000 2.494 305 D HA 0.326 4.966 4.640 -0.000 0.000 0.217 305 D C 1.216 177.412 176.300 -0.172 0.000 1.153 305 D CA -0.078 53.896 54.000 -0.043 0.000 0.954 305 D CB 0.345 41.133 40.800 -0.020 0.000 1.034 305 D HN 0.331 nan 8.370 nan 0.000 0.518 306 L N 0.337 121.421 121.223 -0.232 0.000 2.590 306 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 306 L C 1.466 178.022 176.870 -0.524 0.000 1.099 306 L CA 0.053 54.628 54.840 -0.442 0.000 0.872 306 L CB 0.254 42.010 42.059 -0.506 0.000 1.088 306 L HN 0.153 nan 8.230 nan 0.000 0.479 307 A N 1.435 124.028 122.820 -0.378 0.000 3.077 307 A HA 0.577 4.897 4.320 -0.000 0.000 0.255 307 A C 0.745 178.271 177.584 -0.097 0.000 1.728 307 A CA -0.161 51.701 52.037 -0.291 0.000 1.383 307 A CB -0.751 18.305 19.000 0.093 0.000 1.097 307 A HN 0.223 nan 8.150 nan 0.000 0.634 308 A N 1.842 124.608 122.820 -0.090 0.000 2.340 308 A HA 0.680 5.000 4.320 -0.000 0.000 0.268 308 A C -2.535 175.038 177.584 -0.018 0.000 1.100 308 A CA -1.469 50.560 52.037 -0.014 0.000 0.803 308 A CB 0.070 19.104 19.000 0.056 0.000 1.043 308 A HN 0.436 nan 8.150 nan 0.000 0.488 309 P HA 0.415 nan 4.420 nan 0.000 0.274 309 P C -0.173 177.144 177.300 0.029 0.000 1.237 309 P CA 0.034 63.114 63.100 -0.032 0.000 0.793 309 P CB 1.125 32.843 31.700 0.030 0.000 0.977 310 T N -3.115 111.437 114.554 -0.002 0.000 2.864 310 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 310 T C 0.806 175.546 174.700 0.067 0.000 1.166 310 T CA -0.695 61.427 62.100 0.037 0.000 1.007 310 T CB 0.504 69.340 68.868 -0.053 0.000 1.219 310 T HN -0.058 nan 8.240 nan 0.000 0.506 311 V N 1.418 121.363 119.914 0.052 0.000 2.392 311 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 311 V C 2.756 178.757 176.094 -0.155 0.000 1.059 311 V CA 2.437 64.752 62.300 0.026 0.000 1.051 311 V CB -1.255 30.598 31.823 0.051 0.000 0.658 311 V HN 0.960 nan 8.190 nan 0.000 0.455 312 N N 0.181 118.630 118.700 -0.418 0.000 2.043 312 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 312 N C 1.934 177.284 175.510 -0.267 0.000 1.037 312 N CA 1.922 54.725 53.050 -0.410 0.000 0.851 312 N CB -0.216 37.944 38.487 -0.545 0.000 1.027 312 N HN 0.557 nan 8.380 nan 0.000 0.422 313 Q N -1.285 118.356 119.800 -0.264 0.000 2.096 313 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 313 Q C 1.770 177.498 176.000 -0.454 0.000 0.982 313 Q CA 1.461 57.069 55.803 -0.325 0.000 0.850 313 Q CB -0.210 28.298 28.738 -0.384 0.000 0.901 313 Q HN 0.411 nan 8.270 nan 0.000 0.422 314 F N 0.297 120.039 119.950 -0.346 0.000 2.186 314 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 314 F C 1.979 177.205 175.800 -0.957 0.000 1.090 314 F CA 0.897 58.538 58.000 -0.599 0.000 1.307 314 F CB -0.254 38.421 39.000 -0.542 0.000 1.019 314 F HN 0.030 nan 8.300 nan 0.000 0.489 315 L N -0.807 120.087 121.223 -0.549 0.000 2.046 315 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 315 L C 2.394 178.750 176.870 -0.857 0.000 1.077 315 L CA 1.623 56.017 54.840 -0.745 0.000 0.747 315 L CB -1.033 40.690 42.059 -0.560 0.000 0.896 315 L HN 0.139 nan 8.230 nan 0.000 0.432 316 T N -0.985 113.313 114.554 -0.426 0.000 2.635 316 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 316 T C 1.890 176.558 174.700 -0.052 0.000 1.040 316 T CA 1.266 63.295 62.100 -0.118 0.000 1.156 316 T CB -0.167 68.671 68.868 -0.050 0.000 0.863 316 T HN 0.316 nan 8.240 nan 0.000 0.430 317 Q N 0.095 119.818 119.800 -0.128 0.000 2.084 317 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 317 Q C 2.213 178.376 176.000 0.272 0.000 0.978 317 Q CA 1.434 57.270 55.803 0.056 0.000 0.844 317 Q CB -0.576 28.160 28.738 -0.004 0.000 0.898 317 Q HN 0.625 nan 8.270 nan 0.000 0.426 318 Y N -0.553 119.701 120.300 -0.076 0.000 2.293 318 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 318 Y C 2.123 177.890 175.900 -0.222 0.000 1.137 318 Y CA -0.139 57.801 58.100 -0.267 0.000 1.202 318 Y CB -0.833 37.298 38.460 -0.549 0.000 0.990 318 Y HN 0.024 nan 8.280 nan 0.000 0.537 319 F N -0.207 119.774 119.950 0.052 0.000 2.216 319 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 319 F C 2.141 178.016 175.800 0.125 0.000 1.085 319 F CA 0.572 58.633 58.000 0.102 0.000 1.326 319 F CB -1.285 37.808 39.000 0.156 0.000 1.027 319 F HN 0.034 nan 8.300 nan 0.000 0.497 320 L N -1.064 120.353 121.223 0.324 0.000 2.265 320 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 320 L C 1.719 178.591 176.870 0.003 0.000 1.117 320 L CA 1.063 55.998 54.840 0.159 0.000 0.782 320 L CB -0.723 41.431 42.059 0.157 0.000 0.914 320 L HN 0.248 nan 8.230 nan 0.000 0.441 321 H N -0.348 118.752 119.070 0.050 0.000 2.555 321 H HA 0.119 4.675 4.556 -0.000 0.000 0.283 321 H C 0.390 175.757 175.328 0.065 0.000 1.037 321 H CA -0.001 56.038 56.048 -0.016 0.000 1.169 321 H CB 0.353 30.042 29.762 -0.121 0.000 1.375 321 H HN 0.387 nan 8.280 nan 0.000 0.582 322 Q N 1.623 121.559 119.800 0.227 0.000 2.340 322 Q HA 0.206 4.546 4.340 -0.000 0.000 0.259 322 Q C -0.950 175.146 176.000 0.160 0.000 0.964 322 Q CA -0.425 55.554 55.803 0.293 0.000 0.900 322 Q CB 0.816 29.808 28.738 0.423 0.000 1.228 322 Q HN 0.380 nan 8.270 nan 0.000 0.449 323 Q N 4.702 124.579 119.800 0.128 0.000 2.269 323 Q HA 0.419 4.759 4.340 -0.000 0.000 0.263 323 Q C -2.347 173.693 176.000 0.066 0.000 0.983 323 Q CA -1.696 54.150 55.803 0.071 0.000 0.777 323 Q CB 2.218 30.979 28.738 0.038 0.000 1.273 323 Q HN 0.632 nan 8.270 nan 0.000 0.440 324 P HA 0.366 nan 4.420 nan 0.000 0.281 324 P C -0.897 176.434 177.300 0.052 0.000 1.249 324 P CA -0.457 62.666 63.100 0.040 0.000 0.810 324 P CB 1.032 32.745 31.700 0.021 0.000 1.008 325 A N 2.648 125.493 122.820 0.042 0.000 2.492 325 A HA 0.168 4.488 4.320 -0.000 0.000 0.254 325 A C 0.408 177.990 177.584 -0.002 0.000 1.091 325 A CA -0.143 51.915 52.037 0.035 0.000 0.768 325 A CB -0.558 18.456 19.000 0.022 0.000 1.028 325 A HN 0.669 nan 8.150 nan 0.000 0.498 326 N N 2.140 120.828 118.700 -0.019 0.000 2.448 326 N HA 0.161 4.901 4.740 -0.000 0.000 0.279 326 N C 0.573 176.022 175.510 -0.101 0.000 1.025 326 N CA -0.541 52.476 53.050 -0.055 0.000 0.898 326 N CB 1.473 39.938 38.487 -0.037 0.000 1.303 326 N HN 0.490 nan 8.380 nan 0.000 0.495 327 C N 2.982 122.199 119.300 -0.139 0.000 2.425 327 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 327 C C 2.308 177.199 174.990 -0.166 0.000 1.280 327 C CA 0.681 59.597 59.018 -0.170 0.000 1.744 327 C CB -0.400 27.174 27.740 -0.276 0.000 1.989 327 C HN 0.726 nan 8.230 nan 0.000 0.491 328 K N 0.368 120.635 120.400 -0.222 0.000 2.097 328 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 328 K C 1.882 178.500 176.600 0.030 0.000 1.050 328 K CA 1.059 57.304 56.287 -0.071 0.000 0.938 328 K CB -0.255 32.199 32.500 -0.078 0.000 0.718 328 K HN 0.344 nan 8.250 nan 0.000 0.442 329 V N 1.808 121.715 119.914 -0.012 0.000 2.343 329 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 329 V C 2.014 178.151 176.094 0.073 0.000 1.051 329 V CA 1.767 64.077 62.300 0.018 0.000 1.036 329 V CB -0.372 31.443 31.823 -0.014 0.000 0.654 329 V HN 0.325 nan 8.190 nan 0.000 0.451 330 E N -0.114 120.044 120.200 -0.070 0.000 2.077 330 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 330 E C 2.436 179.144 176.600 0.180 0.000 0.989 330 E CA 1.540 57.796 56.400 -0.240 0.000 0.800 330 E CB -0.146 29.208 29.700 -0.576 0.000 0.746 330 E HN 0.516 nan 8.360 nan 0.000 0.452 331 S N 0.840 116.687 115.700 0.246 0.000 2.355 331 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 331 S C 1.861 176.649 174.600 0.314 0.000 1.031 331 S CA 0.540 58.982 58.200 0.404 0.000 0.993 331 S CB -0.181 63.341 63.200 0.536 0.000 0.859 331 S HN 0.131 nan 8.310 nan 0.000 0.453 332 L N 2.115 123.471 121.223 0.222 0.000 2.046 332 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 332 L C 2.341 179.287 176.870 0.126 0.000 1.077 332 L CA 1.927 56.862 54.840 0.158 0.000 0.747 332 L CB -1.149 40.975 42.059 0.108 0.000 0.896 332 L HN 0.255 nan 8.230 nan 0.000 0.432 333 A N -1.104 121.841 122.820 0.208 0.000 1.933 333 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 333 A C 2.209 179.902 177.584 0.182 0.000 1.175 333 A CA 1.987 54.171 52.037 0.245 0.000 0.628 333 A CB -0.502 18.828 19.000 0.549 0.000 0.814 333 A HN 0.458 nan 8.150 nan 0.000 0.444 334 M N -1.604 118.152 119.600 0.260 0.000 2.117 334 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 334 M C 2.110 178.341 176.300 -0.116 0.000 1.065 334 M CA 1.304 56.715 55.300 0.184 0.000 1.114 334 M CB -1.425 31.380 32.600 0.341 0.000 1.361 334 M HN 0.566 nan 8.290 nan 0.000 0.408 335 F N 1.476 121.074 119.950 -0.586 0.000 2.069 335 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 335 F C 2.061 177.514 175.800 -0.578 0.000 1.113 335 F CA 1.639 58.977 58.000 -1.105 0.000 1.214 335 F CB -0.745 37.686 39.000 -0.949 0.000 0.978 335 F HN 0.038 nan 8.300 nan 0.000 0.474 336 L N 0.004 120.859 121.223 -0.614 0.000 2.083 336 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 336 L C 2.818 179.416 176.870 -0.453 0.000 1.083 336 L CA 1.341 55.797 54.840 -0.641 0.000 0.752 336 L CB -1.624 40.179 42.059 -0.425 0.000 0.899 336 L HN 0.363 nan 8.230 nan 0.000 0.433 337 G N -0.738 107.904 108.800 -0.263 0.000 2.408 337 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 337 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 337 G C 1.507 176.319 174.900 -0.146 0.000 1.150 337 G CA 0.591 45.603 45.100 -0.146 0.000 0.776 337 G HN 0.397 nan 8.290 nan 0.000 0.542 338 E N -0.222 119.859 120.200 -0.199 0.000 2.107 338 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 338 E C 2.528 178.930 176.600 -0.329 0.000 0.982 338 E CA 0.146 56.412 56.400 -0.222 0.000 0.809 338 E CB -0.128 29.488 29.700 -0.141 0.000 0.756 338 E HN 0.414 nan 8.360 nan 0.000 0.459 339 L N 0.774 121.712 121.223 -0.474 0.000 2.079 339 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 339 L C 2.657 179.285 176.870 -0.403 0.000 1.081 339 L CA 1.409 55.971 54.840 -0.464 0.000 0.752 339 L CB -0.571 41.124 42.059 -0.607 0.000 0.896 339 L HN 0.241 nan 8.230 nan 0.000 0.433 340 S N -0.127 115.247 115.700 -0.543 0.000 2.469 340 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 340 S C 1.837 176.251 174.600 -0.310 0.000 0.998 340 S CA 0.780 58.503 58.200 -0.796 0.000 0.957 340 S CB -0.501 62.098 63.200 -1.000 0.000 0.764 340 S HN 0.426 nan 8.310 nan 0.000 0.514 341 L N 0.363 121.447 121.223 -0.232 0.000 2.291 341 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 341 L C 2.272 179.108 176.870 -0.056 0.000 1.120 341 L CA 0.475 55.233 54.840 -0.138 0.000 0.799 341 L CB -0.427 41.493 42.059 -0.233 0.000 0.925 341 L HN 0.320 nan 8.230 nan 0.000 0.446 342 I N -0.554 119.973 120.570 -0.073 0.000 2.353 342 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 342 I C 0.404 176.573 176.117 0.086 0.000 1.119 342 I CA 1.200 62.489 61.300 -0.019 0.000 1.417 342 I CB -0.558 37.364 38.000 -0.129 0.000 1.078 342 I HN 0.191 nan 8.210 nan 0.000 0.421 343 D N 1.393 121.887 120.400 0.156 0.000 2.473 343 D HA 0.347 4.987 4.640 -0.000 0.000 0.226 343 D C 1.200 177.619 176.300 0.198 0.000 1.089 343 D CA 0.003 54.130 54.000 0.212 0.000 0.883 343 D CB 1.946 42.914 40.800 0.280 0.000 1.029 343 D HN -0.009 nan 8.370 nan 0.000 0.517 344 A N 2.562 125.445 122.820 0.104 0.000 1.927 344 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 344 A C 1.038 178.616 177.584 -0.009 0.000 1.185 344 A CA 1.344 53.410 52.037 0.047 0.000 0.639 344 A CB -0.012 18.968 19.000 -0.033 0.000 0.820 344 A HN 0.430 nan 8.150 nan 0.000 0.451 345 D N -1.697 118.683 120.400 -0.034 0.000 2.303 345 D HA 0.383 5.023 4.640 -0.000 0.000 0.236 345 D C -1.799 174.429 176.300 -0.120 0.000 1.068 345 D CA -2.114 51.825 54.000 -0.100 0.000 0.830 345 D CB 1.681 42.425 40.800 -0.093 0.000 1.109 345 D HN 0.080 nan 8.370 nan 0.000 0.496 346 P HA -0.010 nan 4.420 nan 0.000 0.252 346 P C 0.811 177.899 177.300 -0.354 0.000 1.218 346 P CA 0.168 63.058 63.100 -0.350 0.000 0.807 346 P CB 0.228 31.712 31.700 -0.359 0.000 1.072 347 Y N 0.133 120.489 120.300 0.093 0.000 2.365 347 Y HA -0.123 4.427 4.550 -0.000 0.000 0.287 347 Y C 2.207 178.148 175.900 0.068 0.000 1.162 347 Y CA 0.571 58.767 58.100 0.160 0.000 1.260 347 Y CB -1.407 37.125 38.460 0.120 0.000 0.976 347 Y HN -0.100 nan 8.280 nan 0.000 0.548 348 L N 0.905 122.177 121.223 0.082 0.000 2.362 348 L HA -0.153 4.186 4.340 -0.000 0.000 0.219 348 L C 2.126 178.977 176.870 -0.031 0.000 1.134 348 L CA 1.544 56.413 54.840 0.049 0.000 0.807 348 L CB -0.653 41.412 42.059 0.009 0.000 0.927 348 L HN 0.325 nan 8.230 nan 0.000 0.447 349 K N -2.816 117.478 120.400 -0.177 0.000 2.404 349 K HA 0.003 4.323 4.320 -0.000 0.000 0.194 349 K C -0.397 175.998 176.600 -0.341 0.000 1.023 349 K CA -0.067 56.041 56.287 -0.298 0.000 1.094 349 K CB 0.053 32.292 32.500 -0.434 0.000 0.841 349 K HN 0.053 nan 8.250 nan 0.000 0.523 350 Y N 1.313 121.612 120.300 -0.001 0.000 2.496 350 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 350 Y C 0.314 176.213 175.900 -0.002 0.000 1.140 350 Y CA -1.301 56.791 58.100 -0.013 0.000 1.166 350 Y CB 1.166 39.634 38.460 0.014 0.000 1.249 350 Y HN -0.193 nan 8.280 nan 0.000 0.479 351 L N 3.536 124.841 121.223 0.136 0.000 2.399 351 L HA 0.286 4.626 4.340 -0.000 0.000 0.266 351 L C -1.580 175.299 176.870 0.015 0.000 1.114 351 L CA -1.719 53.152 54.840 0.051 0.000 0.804 351 L CB 0.878 42.937 42.059 -0.000 0.000 1.146 351 L HN 0.425 nan 8.230 nan 0.000 0.451 352 P HA -0.226 nan 4.420 nan 0.000 0.216 352 P C 1.652 178.853 177.300 -0.164 0.000 1.157 352 P CA 1.771 64.887 63.100 0.027 0.000 0.880 352 P CB 0.125 31.939 31.700 0.190 0.000 0.791 353 S N -1.363 113.957 115.700 -0.633 0.000 2.383 353 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 353 S C 1.964 176.524 174.600 -0.067 0.000 1.030 353 S CA 1.710 59.420 58.200 -0.818 0.000 1.002 353 S CB -1.757 60.803 63.200 -1.067 0.000 0.829 353 S HN -0.034 nan 8.310 nan 0.000 0.467 354 V N 2.055 121.888 119.914 -0.135 0.000 2.323 354 V HA -0.050 4.070 4.120 -0.000 0.000 0.244 354 V C 2.469 178.451 176.094 -0.186 0.000 1.041 354 V CA 1.647 63.796 62.300 -0.252 0.000 1.025 354 V CB -0.747 30.899 31.823 -0.295 0.000 0.656 354 V HN 0.472 nan 8.190 nan 0.000 0.451 355 I N 0.698 121.205 120.570 -0.105 0.000 2.226 355 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 355 I C 2.711 178.806 176.117 -0.036 0.000 1.100 355 I CA 1.479 62.726 61.300 -0.090 0.000 1.374 355 I CB -0.627 37.357 38.000 -0.027 0.000 1.057 355 I HN 0.282 nan 8.210 nan 0.000 0.413 356 A N 1.052 123.890 122.820 0.030 0.000 1.908 356 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 356 A C 2.451 180.236 177.584 0.335 0.000 1.181 356 A CA 2.084 54.196 52.037 0.125 0.000 0.627 356 A CB -1.506 17.509 19.000 0.026 0.000 0.818 356 A HN 0.470 nan 8.150 nan 0.000 0.445 357 G N -0.664 108.333 108.800 0.329 0.000 2.421 357 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 357 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 357 G C 1.760 176.519 174.900 -0.235 0.000 1.171 357 G CA 1.530 46.604 45.100 -0.043 0.000 0.775 357 G HN 0.831 nan 8.290 nan 0.000 0.543 358 A N 1.132 123.832 122.820 -0.201 0.000 1.902 358 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 358 A C 2.820 180.401 177.584 -0.006 0.000 1.181 358 A CA 2.262 54.202 52.037 -0.161 0.000 0.623 358 A CB -0.793 18.088 19.000 -0.198 0.000 0.818 358 A HN 0.777 nan 8.150 nan 0.000 0.443 359 A N -1.154 121.683 122.820 0.029 0.000 1.877 359 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 359 A C 2.051 179.749 177.584 0.189 0.000 1.186 359 A CA 1.640 53.711 52.037 0.056 0.000 0.620 359 A CB -0.747 18.270 19.000 0.029 0.000 0.822 359 A HN 0.641 nan 8.150 nan 0.000 0.443 360 F N 0.293 120.359 119.950 0.194 0.000 2.095 360 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 360 F C 2.235 178.221 175.800 0.311 0.000 1.104 360 F CA 2.324 60.530 58.000 0.344 0.000 1.232 360 F CB -0.707 38.628 39.000 0.558 0.000 0.987 360 F HN 0.518 nan 8.300 nan 0.000 0.475 361 H N -0.350 118.839 119.070 0.198 0.000 2.293 361 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 361 H C 2.101 177.443 175.328 0.024 0.000 1.082 361 H CA 2.342 58.440 56.048 0.082 0.000 1.308 361 H CB -0.671 29.085 29.762 -0.011 0.000 1.375 361 H HN 0.292 nan 8.280 nan 0.000 0.495 362 L N 0.416 121.578 121.223 -0.103 0.000 2.083 362 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 362 L C 2.437 179.292 176.870 -0.027 0.000 1.083 362 L CA 1.992 56.797 54.840 -0.058 0.000 0.752 362 L CB -1.336 40.754 42.059 0.052 0.000 0.899 362 L HN 0.451 nan 8.230 nan 0.000 0.433 363 A N -0.992 121.799 122.820 -0.048 0.000 1.898 363 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 363 A C 2.223 179.760 177.584 -0.078 0.000 1.181 363 A CA 1.667 53.689 52.037 -0.025 0.000 0.620 363 A CB -0.929 18.089 19.000 0.031 0.000 0.819 363 A HN 0.434 nan 8.150 nan 0.000 0.442 364 L N -1.720 119.374 121.223 -0.215 0.000 2.046 364 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 364 L C 2.300 179.100 176.870 -0.117 0.000 1.077 364 L CA 2.213 56.912 54.840 -0.235 0.000 0.747 364 L CB -0.829 40.980 42.059 -0.417 0.000 0.896 364 L HN 0.513 nan 8.230 nan 0.000 0.432 365 Y N -0.051 120.065 120.300 -0.308 0.000 2.181 365 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 365 Y C 2.477 178.316 175.900 -0.101 0.000 1.146 365 Y CA 2.207 60.165 58.100 -0.236 0.000 1.164 365 Y CB -0.702 37.530 38.460 -0.381 0.000 0.982 365 Y HN 0.212 nan 8.280 nan 0.000 0.515 366 T N -0.691 113.850 114.554 -0.023 0.000 2.746 366 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 366 T C 2.023 176.690 174.700 -0.055 0.000 1.039 366 T CA 1.748 63.842 62.100 -0.011 0.000 1.142 366 T CB -0.619 68.359 68.868 0.184 0.000 0.866 366 T HN 0.180 nan 8.240 nan 0.000 0.444 367 V N 1.561 121.449 119.914 -0.043 0.000 2.446 367 V HA -0.033 4.087 4.120 -0.000 0.000 0.244 367 V C 2.719 178.771 176.094 -0.070 0.000 1.039 367 V CA 1.882 64.157 62.300 -0.041 0.000 1.045 367 V CB -0.604 31.204 31.823 -0.025 0.000 0.681 367 V HN 0.694 nan 8.190 nan 0.000 0.459 368 T N -3.837 110.666 114.554 -0.085 0.000 3.010 368 T HA 0.382 4.732 4.350 -0.000 0.000 0.257 368 T C 1.532 176.174 174.700 -0.097 0.000 1.020 368 T CA 1.017 63.073 62.100 -0.074 0.000 0.938 368 T CB 0.994 69.836 68.868 -0.043 0.000 1.049 368 T HN 0.892 nan 8.240 nan 0.000 0.522 369 G N 1.314 110.005 108.800 -0.182 0.000 2.205 369 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 369 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 369 G C 0.041 174.947 174.900 0.010 0.000 0.980 369 G CA 0.319 45.273 45.100 -0.243 0.000 0.632 369 G HN 0.697 nan 8.290 nan 0.000 0.533 370 Q N 0.201 120.028 119.800 0.046 0.000 2.500 370 Q HA 0.626 4.966 4.340 -0.000 0.000 0.215 370 Q C 0.151 176.280 176.000 0.215 0.000 1.062 370 Q CA 0.532 56.406 55.803 0.119 0.000 0.996 370 Q CB 0.815 29.591 28.738 0.065 0.000 1.239 370 Q HN 0.365 nan 8.270 nan 0.000 0.578 371 S N -0.905 114.940 115.700 0.241 0.000 2.667 371 S HA 0.256 4.726 4.470 -0.000 0.000 0.292 371 S C -1.317 173.561 174.600 0.464 0.000 1.126 371 S CA -0.872 57.567 58.200 0.398 0.000 0.881 371 S CB 0.778 64.212 63.200 0.391 0.000 1.132 371 S HN 0.649 nan 8.310 nan 0.000 0.492 372 W N 5.408 126.982 121.300 0.456 0.000 2.589 372 W HA -0.012 4.648 4.660 -0.000 0.000 0.350 372 W C -2.403 174.221 176.519 0.174 0.000 1.201 372 W CA -0.677 56.839 57.345 0.286 0.000 1.225 372 W CB 0.085 29.611 29.460 0.109 0.000 1.226 372 W HN 0.343 nan 8.180 nan 0.000 0.578 373 P HA -0.114 nan 4.420 nan 0.000 0.269 373 P C 0.329 177.464 177.300 -0.273 0.000 1.209 373 P CA 0.438 63.475 63.100 -0.104 0.000 0.776 373 P CB 1.057 32.739 31.700 -0.030 0.000 0.876 374 E N 2.363 122.486 120.200 -0.130 0.000 2.118 374 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 374 E C 1.836 178.331 176.600 -0.175 0.000 0.992 374 E CA 2.251 58.577 56.400 -0.122 0.000 0.804 374 E CB -0.778 28.891 29.700 -0.051 0.000 0.741 374 E HN 0.493 nan 8.360 nan 0.000 0.458 375 S N -0.245 115.362 115.700 -0.154 0.000 2.399 375 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 375 S C 2.058 176.465 174.600 -0.322 0.000 1.022 375 S CA 1.181 59.305 58.200 -0.127 0.000 0.983 375 S CB -0.420 62.799 63.200 0.031 0.000 0.803 375 S HN 0.301 nan 8.310 nan 0.000 0.480 376 L N 0.435 121.312 121.223 -0.576 0.000 2.270 376 L HA 0.207 4.547 4.340 -0.000 0.000 0.210 376 L C 2.360 178.817 176.870 -0.689 0.000 1.104 376 L CA 0.517 54.807 54.840 -0.917 0.000 0.804 376 L CB -0.393 40.722 42.059 -1.573 0.000 0.937 376 L HN 0.287 nan 8.230 nan 0.000 0.450 377 I N -0.434 119.817 120.570 -0.532 0.000 2.226 377 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 377 I C 2.675 178.712 176.117 -0.133 0.000 1.100 377 I CA 1.248 62.447 61.300 -0.169 0.000 1.374 377 I CB -0.289 37.670 38.000 -0.068 0.000 1.057 377 I HN 0.232 nan 8.210 nan 0.000 0.413 378 R N 0.770 121.167 120.500 -0.172 0.000 2.066 378 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 378 R C 2.360 178.561 176.300 -0.165 0.000 1.131 378 R CA 1.243 57.268 56.100 -0.126 0.000 0.955 378 R CB -0.331 29.909 30.300 -0.099 0.000 0.851 378 R HN 0.312 nan 8.270 nan 0.000 0.432 379 K N 0.678 120.916 120.400 -0.270 0.000 2.002 379 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 379 K C 2.050 178.430 176.600 -0.366 0.000 1.048 379 K CA 2.097 58.178 56.287 -0.343 0.000 0.930 379 K CB -0.082 32.075 32.500 -0.572 0.000 0.714 379 K HN 0.263 nan 8.250 nan 0.000 0.438 380 T N -3.742 110.602 114.554 -0.351 0.000 3.035 380 T HA 0.164 4.514 4.350 -0.000 0.000 0.259 380 T C 1.404 175.888 174.700 -0.360 0.000 1.078 380 T CA 0.794 62.704 62.100 -0.317 0.000 1.132 380 T CB 0.113 68.798 68.868 -0.305 0.000 0.900 380 T HN 0.462 nan 8.240 nan 0.000 0.480 381 G N 0.607 109.305 108.800 -0.169 0.000 2.143 381 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.249 381 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.249 381 G C -0.302 174.661 174.900 0.106 0.000 0.981 381 G CA 0.176 45.245 45.100 -0.052 0.000 0.665 381 G HN 0.595 nan 8.290 nan 0.000 0.528 382 Y N 1.425 121.820 120.300 0.159 0.000 2.342 382 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 382 Y C 1.122 177.183 175.900 0.268 0.000 1.067 382 Y CA -0.946 57.251 58.100 0.162 0.000 1.128 382 Y CB 1.441 39.976 38.460 0.126 0.000 1.200 382 Y HN 0.320 nan 8.280 nan 0.000 0.464 383 T N -0.689 114.031 114.554 0.276 0.000 2.952 383 T HA 0.299 4.649 4.350 -0.000 0.000 0.286 383 T C 0.773 175.478 174.700 0.009 0.000 1.024 383 T CA -0.838 61.380 62.100 0.198 0.000 1.029 383 T CB 1.277 70.205 68.868 0.100 0.000 1.094 383 T HN 0.451 nan 8.240 nan 0.000 0.515 384 L N 0.430 121.652 121.223 -0.002 0.000 2.265 384 L HA 0.060 4.400 4.340 -0.000 0.000 0.215 384 L C 2.367 179.105 176.870 -0.219 0.000 1.117 384 L CA 1.789 56.493 54.840 -0.227 0.000 0.782 384 L CB -1.078 40.872 42.059 -0.182 0.000 0.914 384 L HN 0.914 nan 8.230 nan 0.000 0.441 385 E N -0.947 119.183 120.200 -0.117 0.000 2.112 385 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 385 E C 2.295 178.827 176.600 -0.113 0.000 0.979 385 E CA 1.191 57.531 56.400 -0.101 0.000 0.814 385 E CB -0.165 29.505 29.700 -0.050 0.000 0.762 385 E HN 0.574 nan 8.360 nan 0.000 0.460 386 S N -0.539 115.096 115.700 -0.108 0.000 2.481 386 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 386 S C 1.779 176.238 174.600 -0.236 0.000 0.996 386 S CA 0.518 58.641 58.200 -0.129 0.000 0.942 386 S CB -0.213 62.939 63.200 -0.080 0.000 0.768 386 S HN 0.295 nan 8.310 nan 0.000 0.520 387 L N 0.501 121.541 121.223 -0.304 0.000 2.529 387 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 387 L C 2.513 179.196 176.870 -0.311 0.000 1.113 387 L CA 0.240 54.843 54.840 -0.396 0.000 0.861 387 L CB -0.264 41.462 42.059 -0.554 0.000 1.012 387 L HN 0.271 nan 8.230 nan 0.000 0.461 388 K N 1.225 121.482 120.400 -0.238 0.000 2.059 388 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 388 K C -0.565 175.954 176.600 -0.135 0.000 1.050 388 K CA 1.944 58.125 56.287 -0.176 0.000 0.927 388 K CB -0.744 31.678 32.500 -0.129 0.000 0.714 388 K HN 0.139 nan 8.250 nan 0.000 0.447 389 P HA -0.183 nan 4.420 nan 0.000 0.214 389 P C 1.586 178.824 177.300 -0.103 0.000 1.163 389 P CA 1.259 64.341 63.100 -0.031 0.000 0.883 389 P CB -0.108 31.628 31.700 0.060 0.000 0.788 390 C N -1.165 117.906 119.300 -0.381 0.000 2.425 390 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 390 C C 2.492 177.275 174.990 -0.345 0.000 1.280 390 C CA 0.462 58.975 59.018 -0.840 0.000 1.744 390 C CB -2.007 25.051 27.740 -1.136 0.000 1.989 390 C HN 0.093 nan 8.230 nan 0.000 0.491 391 L N 0.713 121.790 121.223 -0.244 0.000 2.141 391 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 391 L C 2.318 179.180 176.870 -0.013 0.000 1.094 391 L CA 1.992 56.760 54.840 -0.121 0.000 0.763 391 L CB -0.693 41.269 42.059 -0.162 0.000 0.908 391 L HN 0.242 nan 8.230 nan 0.000 0.437 392 M N -1.161 118.425 119.600 -0.023 0.000 2.132 392 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 392 M C 1.918 178.267 176.300 0.083 0.000 1.065 392 M CA 1.333 56.663 55.300 0.049 0.000 1.122 392 M CB -1.260 31.353 32.600 0.021 0.000 1.365 392 M HN 0.238 nan 8.290 nan 0.000 0.411 393 D N 0.196 120.623 120.400 0.046 0.000 2.097 393 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 393 D C 2.084 178.493 176.300 0.181 0.000 0.984 393 D CA 0.919 54.956 54.000 0.062 0.000 0.826 393 D CB -0.167 40.622 40.800 -0.019 0.000 0.973 393 D HN 0.166 nan 8.370 nan 0.000 0.460 394 L N 0.732 122.085 121.223 0.217 0.000 2.083 394 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 394 L C 2.232 179.249 176.870 0.244 0.000 1.083 394 L CA 1.717 56.697 54.840 0.234 0.000 0.752 394 L CB -0.663 41.450 42.059 0.091 0.000 0.899 394 L HN 0.207 nan 8.230 nan 0.000 0.433 395 H N -1.815 117.333 119.070 0.129 0.000 2.353 395 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 395 H C 2.144 177.562 175.328 0.148 0.000 1.090 395 H CA 1.444 57.593 56.048 0.168 0.000 1.327 395 H CB 0.474 30.303 29.762 0.111 0.000 1.383 395 H HN 0.357 nan 8.280 nan 0.000 0.508 396 Q N 0.151 119.997 119.800 0.077 0.000 2.020 396 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 396 Q C 2.396 178.430 176.000 0.058 0.000 0.982 396 Q CA 2.346 58.145 55.803 -0.007 0.000 0.838 396 Q CB -0.425 28.330 28.738 0.029 0.000 0.899 396 Q HN 0.355 nan 8.270 nan 0.000 0.423 397 T N -0.060 114.582 114.554 0.147 0.000 2.699 397 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 397 T C 1.277 176.077 174.700 0.167 0.000 1.036 397 T CA 1.522 63.724 62.100 0.171 0.000 1.147 397 T CB -0.535 68.464 68.868 0.218 0.000 0.862 397 T HN 0.347 nan 8.240 nan 0.000 0.446 398 Y N 1.583 121.889 120.300 0.010 0.000 2.163 398 Y HA 0.042 4.592 4.550 -0.000 0.000 0.288 398 Y C 2.029 177.951 175.900 0.037 0.000 1.136 398 Y CA 0.615 58.727 58.100 0.019 0.000 1.147 398 Y CB -0.887 37.619 38.460 0.077 0.000 0.987 398 Y HN 0.161 nan 8.280 nan 0.000 0.509 399 L N -0.102 121.096 121.223 -0.041 0.000 2.131 399 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 399 L C 2.120 178.962 176.870 -0.047 0.000 1.092 399 L CA 1.752 56.493 54.840 -0.166 0.000 0.759 399 L CB -0.351 41.554 42.059 -0.257 0.000 0.903 399 L HN 0.082 nan 8.230 nan 0.000 0.435 400 K N -0.690 119.722 120.400 0.021 0.000 2.393 400 K HA 0.148 4.468 4.320 -0.000 0.000 0.193 400 K C 2.086 178.757 176.600 0.118 0.000 1.026 400 K CA 0.490 56.809 56.287 0.054 0.000 1.064 400 K CB 0.122 32.653 32.500 0.052 0.000 0.833 400 K HN 0.183 nan 8.250 nan 0.000 0.521 401 A N 2.648 125.563 122.820 0.159 0.000 1.915 401 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 401 A C -0.575 177.125 177.584 0.194 0.000 1.198 401 A CA 1.608 53.766 52.037 0.201 0.000 0.647 401 A CB -1.503 17.659 19.000 0.270 0.000 0.825 401 A HN 0.155 nan 8.150 nan 0.000 0.456 402 P HA -0.106 nan 4.420 nan 0.000 0.221 402 P C 1.033 178.398 177.300 0.107 0.000 1.145 402 P CA 1.035 64.209 63.100 0.123 0.000 0.795 402 P CB 0.082 31.834 31.700 0.087 0.000 0.775 403 Q N -2.233 117.629 119.800 0.103 0.000 2.198 403 Q HA 0.056 4.396 4.340 -0.000 0.000 0.209 403 Q C 0.179 176.232 176.000 0.089 0.000 0.848 403 Q CA -0.021 55.828 55.803 0.076 0.000 0.974 403 Q CB -0.352 28.410 28.738 0.039 0.000 1.115 403 Q HN 0.431 nan 8.270 nan 0.000 0.494 404 H N -0.109 118.992 119.070 0.052 0.000 2.652 404 H HA 0.247 4.803 4.556 -0.000 0.000 0.349 404 H C 0.753 176.111 175.328 0.050 0.000 1.099 404 H CA 0.469 56.547 56.048 0.050 0.000 1.417 404 H CB 1.402 31.199 29.762 0.057 0.000 1.457 404 H HN 0.117 nan 8.280 nan 0.000 0.568 405 A N 4.520 127.418 122.820 0.130 0.000 2.019 405 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 405 A C 0.940 178.689 177.584 0.274 0.000 1.164 405 A CA 0.908 53.043 52.037 0.163 0.000 0.644 405 A CB -0.036 19.000 19.000 0.060 0.000 0.805 405 A HN 0.624 nan 8.150 nan 0.000 0.449 406 Q N -0.029 120.083 119.800 0.519 0.000 2.322 406 Q HA 0.389 4.729 4.340 -0.000 0.000 0.256 406 Q C 0.269 176.323 176.000 0.090 0.000 0.960 406 Q CA 0.082 56.002 55.803 0.195 0.000 0.934 406 Q CB 1.355 30.115 28.738 0.037 0.000 1.200 406 Q HN 0.390 nan 8.270 nan 0.000 0.435 407 Q N 0.642 120.499 119.800 0.095 0.000 2.189 407 Q HA 0.186 4.526 4.340 -0.000 0.000 0.223 407 Q C 0.834 176.891 176.000 0.095 0.000 0.828 407 Q CA 0.071 55.931 55.803 0.096 0.000 0.967 407 Q CB 0.841 29.641 28.738 0.103 0.000 1.139 407 Q HN 0.526 nan 8.270 nan 0.000 0.497 408 S N 1.300 117.049 115.700 0.081 0.000 2.387 408 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 408 S C 1.933 176.605 174.600 0.120 0.000 1.035 408 S CA 1.051 59.302 58.200 0.084 0.000 1.014 408 S CB -0.109 63.131 63.200 0.067 0.000 0.836 408 S HN 0.350 nan 8.310 nan 0.000 0.466 409 I N 0.900 121.551 120.570 0.135 0.000 2.252 409 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 409 I C 2.651 179.006 176.117 0.397 0.000 1.102 409 I CA 1.120 62.571 61.300 0.251 0.000 1.385 409 I CB -0.280 37.799 38.000 0.133 0.000 1.064 409 I HN 0.183 nan 8.210 nan 0.000 0.414 410 R N 0.427 121.120 120.500 0.322 0.000 2.092 410 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 410 R C 2.214 178.597 176.300 0.139 0.000 1.119 410 R CA 0.998 57.251 56.100 0.255 0.000 0.970 410 R CB -0.183 30.248 30.300 0.218 0.000 0.864 410 R HN 0.322 nan 8.270 nan 0.000 0.440 411 E N 0.891 121.168 120.200 0.128 0.000 2.077 411 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 411 E C 1.793 178.440 176.600 0.078 0.000 0.989 411 E CA 1.073 57.523 56.400 0.083 0.000 0.800 411 E CB -0.090 29.651 29.700 0.068 0.000 0.746 411 E HN 0.287 nan 8.360 nan 0.000 0.452 412 K N 0.066 120.534 120.400 0.113 0.000 2.026 412 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 412 K C 1.452 178.059 176.600 0.013 0.000 1.048 412 K CA 1.133 57.459 56.287 0.066 0.000 0.929 412 K CB -0.179 32.372 32.500 0.085 0.000 0.713 412 K HN 0.080 nan 8.250 nan 0.000 0.439 413 Y N 0.953 121.254 120.300 0.001 0.000 2.477 413 Y HA 0.089 4.639 4.550 -0.000 0.000 0.303 413 Y C 1.360 177.209 175.900 -0.086 0.000 1.202 413 Y CA 0.431 58.481 58.100 -0.083 0.000 1.282 413 Y CB 0.324 38.537 38.460 -0.411 0.000 1.071 413 Y HN 0.027 nan 8.280 nan 0.000 0.510 414 K N -0.261 120.162 120.400 0.039 0.000 2.356 414 K HA 0.028 4.348 4.320 -0.000 0.000 0.195 414 K C 0.094 176.698 176.600 0.006 0.000 1.037 414 K CA -0.015 56.279 56.287 0.012 0.000 1.014 414 K CB 0.091 32.599 32.500 0.012 0.000 0.815 414 K HN 0.205 nan 8.250 nan 0.000 0.507 415 N N 0.670 119.370 118.700 0.000 0.000 2.416 415 N HA -0.017 4.723 4.740 -0.000 0.000 0.246 415 N C 0.693 176.141 175.510 -0.103 0.000 1.260 415 N CA 0.204 53.220 53.050 -0.055 0.000 0.897 415 N CB 0.901 39.332 38.487 -0.093 0.000 1.110 415 N HN -0.165 nan 8.380 nan 0.000 0.439 416 S N 1.011 116.634 115.700 -0.129 0.000 2.400 416 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 416 S C 1.508 175.911 174.600 -0.329 0.000 1.025 416 S CA 1.270 59.373 58.200 -0.162 0.000 0.993 416 S CB -0.174 62.956 63.200 -0.117 0.000 0.808 416 S HN 0.690 nan 8.310 nan 0.000 0.478 417 K N 0.044 120.202 120.400 -0.403 0.000 2.280 417 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 417 K C 0.399 176.487 176.600 -0.853 0.000 1.047 417 K CA 1.313 57.231 56.287 -0.614 0.000 0.942 417 K CB -0.312 31.781 32.500 -0.678 0.000 0.739 417 K HN 0.373 nan 8.250 nan 0.000 0.457 418 Y N 0.830 120.894 120.300 -0.393 0.000 2.681 418 Y HA 0.209 4.759 4.550 -0.000 0.000 0.267 418 Y C -0.336 175.466 175.900 -0.164 0.000 1.166 418 Y CA -0.972 56.961 58.100 -0.279 0.000 1.209 418 Y CB -0.354 37.974 38.460 -0.219 0.000 1.161 418 Y HN 0.157 nan 8.280 nan 0.000 0.534 419 H N -1.424 117.688 119.070 0.070 0.000 2.822 419 H HA -0.207 4.348 4.556 -0.000 0.000 0.295 419 H C 1.696 177.053 175.328 0.048 0.000 1.151 419 H CA 0.825 56.901 56.048 0.046 0.000 1.151 419 H CB -1.652 28.143 29.762 0.054 0.000 1.343 419 H HN 0.597 nan 8.280 nan 0.000 0.382 420 G N 0.065 108.918 108.800 0.088 0.000 2.321 420 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.287 420 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.287 420 G C 1.297 176.224 174.900 0.044 0.000 1.018 420 G CA 1.597 46.730 45.100 0.055 0.000 0.855 420 G HN 0.936 nan 8.290 nan 0.000 0.507 421 V N -1.737 118.221 119.914 0.073 0.000 2.594 421 V HA -0.139 3.981 4.120 -0.000 0.000 0.253 421 V C 2.730 178.735 176.094 -0.149 0.000 1.069 421 V CA 2.573 64.885 62.300 0.021 0.000 1.082 421 V CB -0.816 31.058 31.823 0.084 0.000 0.680 421 V HN 1.213 nan 8.190 nan 0.000 0.469 422 S N 0.251 115.717 115.700 -0.389 0.000 2.547 422 S HA 0.071 4.541 4.470 -0.000 0.000 0.235 422 S C 1.641 176.162 174.600 -0.133 0.000 0.980 422 S CA 1.392 59.214 58.200 -0.630 0.000 0.941 422 S CB -0.692 62.010 63.200 -0.830 0.000 0.763 422 S HN 0.638 nan 8.310 nan 0.000 0.532 423 L N 0.323 121.517 121.223 -0.048 0.000 2.585 423 L HA 0.373 4.713 4.340 -0.000 0.000 0.226 423 L C 0.463 177.361 176.870 0.047 0.000 1.113 423 L CA -0.115 54.734 54.840 0.015 0.000 0.876 423 L CB -0.134 41.933 42.059 0.013 0.000 1.072 423 L HN 0.257 nan 8.230 nan 0.000 0.468 424 L N 0.691 121.958 121.223 0.074 0.000 2.456 424 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 424 L C 0.304 177.236 176.870 0.104 0.000 1.189 424 L CA 0.153 55.052 54.840 0.098 0.000 0.846 424 L CB 0.192 42.333 42.059 0.137 0.000 1.111 424 L HN 0.200 nan 8.230 nan 0.000 0.475 425 N N 3.502 122.229 118.700 0.044 0.000 2.497 425 N HA 0.187 4.927 4.740 -0.000 0.000 0.268 425 N C -2.343 173.128 175.510 -0.065 0.000 1.171 425 N CA -1.251 51.788 53.050 -0.018 0.000 0.948 425 N CB 0.641 39.118 38.487 -0.016 0.000 1.069 425 N HN 0.372 nan 8.380 nan 0.000 0.460 426 P HA 0.150 nan 4.420 nan 0.000 0.274 426 P C -2.506 174.752 177.300 -0.069 0.000 1.237 426 P CA -1.028 61.824 63.100 -0.414 0.000 0.793 426 P CB 0.139 31.282 31.700 -0.928 0.000 0.977 427 P HA 0.045 nan 4.420 nan 0.000 0.271 427 P C 0.502 177.928 177.300 0.211 0.000 1.216 427 P CA 0.086 63.260 63.100 0.123 0.000 0.776 427 P CB 1.073 32.873 31.700 0.166 0.000 0.881 428 E N 1.256 121.535 120.200 0.131 0.000 2.150 428 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 428 E C 0.158 176.886 176.600 0.214 0.000 0.985 428 E CA 0.885 57.364 56.400 0.132 0.000 0.814 428 E CB 0.292 30.035 29.700 0.070 0.000 0.752 428 E HN 0.491 nan 8.360 nan 0.000 0.466 429 T N -1.326 113.344 114.554 0.193 0.000 2.916 429 T HA 0.313 4.663 4.350 -0.000 0.000 0.305 429 T C 0.334 175.099 174.700 0.108 0.000 1.119 429 T CA -0.750 61.449 62.100 0.164 0.000 1.008 429 T CB 1.297 70.235 68.868 0.116 0.000 1.129 429 T HN 0.080 nan 8.240 nan 0.000 0.480 430 L N 3.152 124.343 121.223 -0.053 0.000 2.558 430 L HA 0.248 4.588 4.340 -0.000 0.000 0.225 430 L C 1.224 177.991 176.870 -0.172 0.000 1.128 430 L CA 0.298 55.021 54.840 -0.195 0.000 0.868 430 L CB -0.550 41.327 42.059 -0.302 0.000 1.006 430 L HN 0.913 nan 8.230 nan 0.000 0.454 431 N N 0.805 119.490 118.700 -0.026 0.000 2.714 431 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 431 N C -0.233 175.243 175.510 -0.058 0.000 1.014 431 N CA 0.349 53.398 53.050 -0.001 0.000 0.735 431 N CB -1.007 37.528 38.487 0.080 0.000 0.924 431 N HN 0.267 nan 8.380 nan 0.000 0.540 432 L N 0.000 121.174 121.223 -0.082 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 432 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502