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 1vyw_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 0.000 175.971 175.900 0.118 0.000 1.272 178 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 178 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 179 H N 1.849 121.018 119.070 0.165 0.000 2.272 179 H HA -0.194 4.362 4.556 -0.000 0.000 0.289 179 H C 1.264 176.683 175.328 0.152 0.000 1.100 179 H CA 2.734 58.866 56.048 0.140 0.000 1.209 179 H CB 0.393 30.217 29.762 0.104 0.000 1.348 179 H HN 0.351 nan 8.280 nan 0.000 0.481 180 E N 0.213 120.620 120.200 0.344 0.000 2.208 180 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 180 E C 2.028 178.761 176.600 0.221 0.000 0.988 180 E CA 0.512 57.063 56.400 0.252 0.000 0.828 180 E CB -0.146 29.628 29.700 0.123 0.000 0.763 180 E HN 0.624 nan 8.360 nan 0.000 0.478 181 D N 0.568 121.085 120.400 0.195 0.000 2.149 181 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 181 D C 2.127 178.558 176.300 0.218 0.000 0.972 181 D CA 0.568 54.681 54.000 0.189 0.000 0.835 181 D CB 0.091 41.016 40.800 0.207 0.000 0.966 181 D HN 0.210 nan 8.370 nan 0.000 0.476 182 I N 0.714 121.411 120.570 0.213 0.000 2.233 182 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 182 I C 2.586 178.802 176.117 0.165 0.000 1.093 182 I CA 0.837 62.238 61.300 0.169 0.000 1.380 182 I CB -0.360 37.686 38.000 0.077 0.000 1.067 182 I HN 0.121 nan 8.210 nan 0.000 0.413 183 H N 1.185 120.311 119.070 0.093 0.000 2.319 183 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 183 H C 2.102 177.528 175.328 0.163 0.000 1.092 183 H CA 2.316 58.431 56.048 0.112 0.000 1.302 183 H CB -0.051 29.820 29.762 0.181 0.000 1.373 183 H HN 0.213 nan 8.280 nan 0.000 0.497 184 T N 0.528 115.259 114.554 0.296 0.000 2.720 184 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 184 T C 1.751 176.556 174.700 0.175 0.000 1.037 184 T CA 1.578 63.813 62.100 0.225 0.000 1.144 184 T CB -0.684 68.312 68.868 0.213 0.000 0.864 184 T HN 0.410 nan 8.240 nan 0.000 0.444 185 Y N 1.595 121.931 120.300 0.061 0.000 2.200 185 Y HA 0.024 4.574 4.550 -0.000 0.000 0.290 185 Y C 1.989 177.899 175.900 0.017 0.000 1.137 185 Y CA 0.779 58.902 58.100 0.038 0.000 1.163 185 Y CB -0.560 37.919 38.460 0.031 0.000 0.988 185 Y HN 0.134 nan 8.280 nan 0.000 0.518 186 L N -0.452 120.728 121.223 -0.072 0.000 2.046 186 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 186 L C 2.616 179.500 176.870 0.024 0.000 1.077 186 L CA 1.170 55.902 54.840 -0.179 0.000 0.747 186 L CB -0.506 41.294 42.059 -0.432 0.000 0.896 186 L HN 0.086 nan 8.230 nan 0.000 0.432 187 R N 0.347 120.886 120.500 0.064 0.000 2.096 187 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 187 R C 2.040 178.355 176.300 0.025 0.000 1.127 187 R CA 1.193 57.345 56.100 0.087 0.000 0.968 187 R CB -0.415 29.897 30.300 0.020 0.000 0.861 187 R HN 0.542 nan 8.270 nan 0.000 0.440 188 E N -0.241 119.938 120.200 -0.034 0.000 2.072 188 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 188 E C 1.982 178.511 176.600 -0.118 0.000 0.985 188 E CA 0.877 57.241 56.400 -0.059 0.000 0.801 188 E CB 0.003 29.671 29.700 -0.053 0.000 0.750 188 E HN 0.107 nan 8.360 nan 0.000 0.452 189 M N 0.808 120.260 119.600 -0.248 0.000 2.200 189 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 189 M C 2.180 178.437 176.300 -0.072 0.000 1.066 189 M CA 1.348 56.514 55.300 -0.223 0.000 1.127 189 M CB -0.960 31.412 32.600 -0.380 0.000 1.379 189 M HN 0.163 nan 8.290 nan 0.000 0.420 190 E N 0.073 120.273 120.200 0.001 0.000 2.267 190 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 190 E C 1.572 178.193 176.600 0.035 0.000 0.998 190 E CA 1.188 57.627 56.400 0.066 0.000 0.830 190 E CB -0.433 29.361 29.700 0.157 0.000 0.751 190 E HN 0.277 nan 8.360 nan 0.000 0.491 191 V N 0.701 120.624 119.914 0.016 0.000 3.461 191 V HA -0.057 4.063 4.120 -0.000 0.000 0.267 191 V C 1.749 177.847 176.094 0.008 0.000 1.186 191 V CA 1.359 63.668 62.300 0.015 0.000 1.154 191 V CB -0.250 31.582 31.823 0.015 0.000 0.802 191 V HN 0.262 nan 8.190 nan 0.000 0.474 192 K N -1.170 119.229 120.400 -0.001 0.000 2.262 192 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 192 K C 1.253 177.856 176.600 0.005 0.000 1.058 192 K CA 0.635 56.921 56.287 -0.002 0.000 0.974 192 K CB 0.055 32.547 32.500 -0.013 0.000 0.910 192 K HN 0.309 nan 8.250 nan 0.000 0.484 193 C N 3.158 122.463 119.300 0.008 0.000 2.389 193 C HA 0.196 4.656 4.460 -0.000 0.000 0.416 193 C C 0.397 175.409 174.990 0.037 0.000 1.304 193 C CA -0.515 58.515 59.018 0.021 0.000 1.675 193 C CB -2.088 25.668 27.740 0.026 0.000 1.989 193 C HN 0.148 nan 8.230 nan 0.000 0.591 194 K N 3.043 123.461 120.400 0.031 0.000 2.234 194 K HA 0.379 4.699 4.320 -0.000 0.000 0.277 194 K C -1.951 174.675 176.600 0.044 0.000 1.038 194 K CA -1.277 55.034 56.287 0.040 0.000 0.888 194 K CB 0.633 33.151 32.500 0.030 0.000 1.091 194 K HN 0.192 nan 8.250 nan 0.000 0.467 195 P HA 0.178 nan 4.420 nan 0.000 0.276 195 P C -1.163 176.202 177.300 0.110 0.000 1.244 195 P CA -0.560 62.591 63.100 0.084 0.000 0.801 195 P CB 0.724 32.500 31.700 0.126 0.000 1.006 196 K N 0.762 121.243 120.400 0.135 0.000 2.402 196 K HA 0.095 4.415 4.320 -0.000 0.000 0.285 196 K C 1.342 178.037 176.600 0.158 0.000 1.054 196 K CA -0.419 55.946 56.287 0.130 0.000 1.001 196 K CB 0.250 32.826 32.500 0.126 0.000 0.946 196 K HN 0.111 nan 8.250 nan 0.000 0.473 197 V N 2.513 122.456 119.914 0.047 0.000 2.453 197 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 197 V C 1.623 177.663 176.094 -0.091 0.000 1.068 197 V CA 2.257 64.540 62.300 -0.028 0.000 1.070 197 V CB -0.379 31.403 31.823 -0.068 0.000 0.664 197 V HN 1.044 nan 8.190 nan 0.000 0.461 198 G N -1.444 107.325 108.800 -0.052 0.000 3.690 198 G HA2 0.091 4.051 3.960 -0.000 0.000 0.283 198 G HA3 0.091 4.051 3.960 -0.000 0.000 0.283 198 G C 0.876 175.744 174.900 -0.053 0.000 1.057 198 G CA 0.239 45.285 45.100 -0.089 0.000 0.821 198 G HN 0.621 nan 8.290 nan 0.000 0.526 199 Y N -0.621 119.670 120.300 -0.015 0.000 2.256 199 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 199 Y C 2.238 178.135 175.900 -0.004 0.000 1.155 199 Y CA 1.301 59.395 58.100 -0.010 0.000 1.203 199 Y CB -0.392 38.065 38.460 -0.005 0.000 0.980 199 Y HN 0.194 nan 8.280 nan 0.000 0.530 200 M N 2.258 121.625 119.600 -0.387 0.000 2.149 200 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 200 M C 2.184 178.462 176.300 -0.036 0.000 1.064 200 M CA 2.203 57.390 55.300 -0.189 0.000 1.102 200 M CB -0.565 31.826 32.600 -0.348 0.000 1.369 200 M HN 0.512 nan 8.290 nan 0.000 0.408 201 K N -0.956 119.409 120.400 -0.059 0.000 2.362 201 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 201 K C 1.353 177.957 176.600 0.008 0.000 1.046 201 K CA 1.291 57.562 56.287 -0.026 0.000 0.952 201 K CB -0.387 32.090 32.500 -0.038 0.000 0.753 201 K HN 0.349 nan 8.250 nan 0.000 0.466 202 K N 0.592 121.014 120.400 0.037 0.000 2.393 202 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 202 K C 0.108 176.744 176.600 0.060 0.000 1.026 202 K CA 0.020 56.335 56.287 0.047 0.000 1.064 202 K CB 0.414 32.947 32.500 0.055 0.000 0.833 202 K HN 0.139 nan 8.250 nan 0.000 0.521 203 Q N 1.336 121.187 119.800 0.085 0.000 2.279 203 Q HA 0.090 4.430 4.340 -0.000 0.000 0.256 203 Q C -1.712 174.319 176.000 0.052 0.000 0.937 203 Q CA -1.508 54.346 55.803 0.086 0.000 0.933 203 Q CB 1.259 30.079 28.738 0.137 0.000 1.189 203 Q HN 0.060 nan 8.270 nan 0.000 0.417 204 P HA -0.047 nan 4.420 nan 0.000 0.224 204 P C 0.231 177.547 177.300 0.028 0.000 1.157 204 P CA 0.867 63.983 63.100 0.027 0.000 0.799 204 P CB 0.681 32.393 31.700 0.020 0.000 0.809 205 D N -0.436 119.985 120.400 0.037 0.000 2.454 205 D HA 0.133 4.773 4.640 -0.000 0.000 0.214 205 D C 0.977 177.302 176.300 0.042 0.000 1.088 205 D CA -0.085 53.936 54.000 0.035 0.000 0.855 205 D CB 0.314 41.135 40.800 0.034 0.000 1.025 205 D HN 0.191 nan 8.370 nan 0.000 0.502 206 I N -1.330 119.275 120.570 0.057 0.000 2.863 206 I HA 0.661 4.831 4.170 -0.000 0.000 0.311 206 I C -0.140 176.012 176.117 0.059 0.000 1.026 206 I CA -0.703 60.636 61.300 0.065 0.000 1.077 206 I CB 2.064 40.120 38.000 0.092 0.000 1.262 206 I HN -0.153 nan 8.210 nan 0.000 0.461 207 T N -0.790 113.796 114.554 0.052 0.000 2.864 207 T HA 0.370 4.720 4.350 -0.000 0.000 0.289 207 T C 0.308 175.028 174.700 0.034 0.000 1.082 207 T CA -0.740 61.378 62.100 0.031 0.000 1.009 207 T CB 1.471 70.350 68.868 0.019 0.000 1.234 207 T HN 0.730 nan 8.240 nan 0.000 0.526 208 N N 0.131 118.836 118.700 0.008 0.000 2.223 208 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 208 N C 1.911 177.448 175.510 0.045 0.000 1.016 208 N CA 1.053 54.111 53.050 0.013 0.000 0.863 208 N CB -0.109 38.370 38.487 -0.013 0.000 0.983 208 N HN 0.477 nan 8.380 nan 0.000 0.429 209 S N 0.752 116.475 115.700 0.037 0.000 2.382 209 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 209 S C 1.893 176.530 174.600 0.062 0.000 1.027 209 S CA 0.983 59.212 58.200 0.049 0.000 0.991 209 S CB -0.072 63.144 63.200 0.028 0.000 0.823 209 S HN 0.302 nan 8.310 nan 0.000 0.469 210 M N 0.581 120.214 119.600 0.055 0.000 2.175 210 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 210 M C 2.374 178.722 176.300 0.080 0.000 1.063 210 M CA 1.147 56.483 55.300 0.059 0.000 1.119 210 M CB -0.287 32.345 32.600 0.054 0.000 1.377 210 M HN 0.193 nan 8.290 nan 0.000 0.415 211 R N 0.679 121.233 120.500 0.091 0.000 2.075 211 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 211 R C 2.172 178.535 176.300 0.106 0.000 1.126 211 R CA 1.440 57.606 56.100 0.110 0.000 0.963 211 R CB -0.206 30.167 30.300 0.123 0.000 0.858 211 R HN 0.323 nan 8.270 nan 0.000 0.435 212 A N 1.314 124.196 122.820 0.103 0.000 1.883 212 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 212 A C 2.156 179.811 177.584 0.118 0.000 1.186 212 A CA 1.530 53.637 52.037 0.116 0.000 0.624 212 A CB -0.554 18.544 19.000 0.163 0.000 0.822 212 A HN 0.370 nan 8.150 nan 0.000 0.444 213 I N -0.890 119.749 120.570 0.115 0.000 2.226 213 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 213 I C 2.456 178.664 176.117 0.152 0.000 1.100 213 I CA 1.288 62.658 61.300 0.117 0.000 1.374 213 I CB -0.276 37.771 38.000 0.078 0.000 1.057 213 I HN 0.432 nan 8.210 nan 0.000 0.413 214 L N 0.511 121.822 121.223 0.147 0.000 1.994 214 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 214 L C 2.422 179.445 176.870 0.255 0.000 1.071 214 L CA 1.849 56.817 54.840 0.214 0.000 0.745 214 L CB -0.523 41.636 42.059 0.166 0.000 0.892 214 L HN -0.034 nan 8.230 nan 0.000 0.431 215 V N 0.009 120.015 119.914 0.153 0.000 2.392 215 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 215 V C 2.316 178.461 176.094 0.085 0.000 1.059 215 V CA 2.027 64.382 62.300 0.092 0.000 1.051 215 V CB -0.916 30.927 31.823 0.034 0.000 0.658 215 V HN 0.608 nan 8.190 nan 0.000 0.455 216 D N -1.309 119.156 120.400 0.108 0.000 2.144 216 D HA -0.259 4.381 4.640 -0.000 0.000 0.199 216 D C 1.866 178.258 176.300 0.153 0.000 0.984 216 D CA 1.393 55.453 54.000 0.099 0.000 0.834 216 D CB -0.183 40.681 40.800 0.105 0.000 0.955 216 D HN 0.573 nan 8.370 nan 0.000 0.465 217 W N 0.847 122.162 121.300 0.026 0.000 2.381 217 W HA -0.036 4.624 4.660 -0.000 0.000 0.301 217 W C 1.666 178.203 176.519 0.030 0.000 1.205 217 W CA 1.033 58.396 57.345 0.029 0.000 1.285 217 W CB -0.468 29.015 29.460 0.039 0.000 1.133 217 W HN 0.002 nan 8.180 nan 0.000 0.521 218 L N -0.036 121.148 121.223 -0.065 0.000 2.079 218 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 218 L C 2.285 179.028 176.870 -0.212 0.000 1.081 218 L CA 1.362 56.044 54.840 -0.263 0.000 0.752 218 L CB -1.280 40.736 42.059 -0.072 0.000 0.896 218 L HN -0.131 nan 8.230 nan 0.000 0.433 219 V N -0.248 119.608 119.914 -0.097 0.000 2.343 219 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 219 V C 2.390 178.432 176.094 -0.087 0.000 1.051 219 V CA 1.786 64.054 62.300 -0.054 0.000 1.036 219 V CB -0.430 31.396 31.823 0.004 0.000 0.654 219 V HN 0.458 nan 8.190 nan 0.000 0.451 220 E N -0.226 119.901 120.200 -0.121 0.000 2.051 220 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 220 E C 2.279 178.725 176.600 -0.257 0.000 0.991 220 E CA 1.563 57.881 56.400 -0.136 0.000 0.799 220 E CB -0.213 29.440 29.700 -0.079 0.000 0.748 220 E HN 0.446 nan 8.360 nan 0.000 0.449 221 V N 0.829 120.471 119.914 -0.454 0.000 2.287 221 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 221 V C 2.374 178.274 176.094 -0.323 0.000 1.053 221 V CA 2.059 64.038 62.300 -0.534 0.000 1.027 221 V CB -1.057 30.354 31.823 -0.686 0.000 0.646 221 V HN 0.435 nan 8.190 nan 0.000 0.447 222 G N -0.617 108.075 108.800 -0.180 0.000 2.442 222 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 222 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 222 G C 1.486 176.367 174.900 -0.031 0.000 1.141 222 G CA 0.757 45.829 45.100 -0.048 0.000 0.763 222 G HN 0.482 nan 8.290 nan 0.000 0.554 223 E N 0.416 120.578 120.200 -0.063 0.000 2.158 223 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 223 E C 2.522 179.088 176.600 -0.057 0.000 0.982 223 E CA 0.395 56.773 56.400 -0.037 0.000 0.823 223 E CB -0.091 29.592 29.700 -0.029 0.000 0.766 223 E HN 0.384 nan 8.360 nan 0.000 0.468 224 E N -0.177 119.935 120.200 -0.146 0.000 2.072 224 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 224 E C 1.183 177.778 176.600 -0.009 0.000 0.982 224 E CA 0.803 57.100 56.400 -0.172 0.000 0.803 224 E CB -0.113 29.343 29.700 -0.406 0.000 0.755 224 E HN 0.329 nan 8.360 nan 0.000 0.453 225 Y N 0.767 121.027 120.300 -0.067 0.000 2.493 225 Y HA 0.152 4.702 4.550 -0.000 0.000 0.275 225 Y C 0.123 176.001 175.900 -0.035 0.000 1.183 225 Y CA -0.727 57.329 58.100 -0.072 0.000 1.258 225 Y CB 0.062 38.440 38.460 -0.136 0.000 1.108 225 Y HN -0.169 nan 8.280 nan 0.000 0.521 226 K N 0.517 120.987 120.400 0.116 0.000 3.451 226 K HA -0.206 4.114 4.320 -0.000 0.000 0.273 226 K C -0.595 176.057 176.600 0.088 0.000 0.944 226 K CA 0.494 56.825 56.287 0.073 0.000 0.734 226 K CB -2.108 30.423 32.500 0.052 0.000 1.437 226 K HN 0.422 nan 8.250 nan 0.000 0.454 227 L N 1.138 122.421 121.223 0.100 0.000 2.379 227 L HA 0.204 4.544 4.340 -0.000 0.000 0.269 227 L C 1.317 178.248 176.870 0.102 0.000 1.084 227 L CA -0.912 53.995 54.840 0.112 0.000 0.802 227 L CB 0.732 42.873 42.059 0.136 0.000 1.175 227 L HN 0.112 nan 8.230 nan 0.000 0.448 228 Q N 1.246 121.108 119.800 0.103 0.000 2.432 228 Q HA 0.013 4.353 4.340 -0.000 0.000 0.264 228 Q C 0.547 176.626 176.000 0.130 0.000 1.035 228 Q CA 0.019 55.886 55.803 0.108 0.000 0.908 228 Q CB 0.427 29.221 28.738 0.093 0.000 1.280 228 Q HN 0.468 nan 8.270 nan 0.000 0.455 229 N N 1.431 120.227 118.700 0.159 0.000 2.166 229 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 229 N C 1.402 177.044 175.510 0.220 0.000 1.019 229 N CA 1.032 54.209 53.050 0.211 0.000 0.856 229 N CB 0.013 38.647 38.487 0.246 0.000 0.993 229 N HN 0.550 nan 8.380 nan 0.000 0.426 230 E N 0.516 120.789 120.200 0.123 0.000 2.118 230 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 230 E C 1.490 178.155 176.600 0.109 0.000 0.992 230 E CA 1.498 57.947 56.400 0.081 0.000 0.804 230 E CB -0.492 29.243 29.700 0.059 0.000 0.741 230 E HN 0.256 nan 8.360 nan 0.000 0.458 231 T N 0.845 115.463 114.554 0.107 0.000 2.746 231 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 231 T C 1.680 176.396 174.700 0.026 0.000 1.039 231 T CA 1.259 63.407 62.100 0.079 0.000 1.142 231 T CB -0.377 68.555 68.868 0.106 0.000 0.866 231 T HN 0.189 nan 8.240 nan 0.000 0.444 232 L N 0.781 122.042 121.223 0.063 0.000 2.027 232 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 232 L C 2.358 179.196 176.870 -0.053 0.000 1.074 232 L CA 1.869 56.710 54.840 0.001 0.000 0.745 232 L CB -0.826 41.247 42.059 0.023 0.000 0.898 232 L HN 0.354 nan 8.230 nan 0.000 0.433 233 H N -0.494 118.539 119.070 -0.063 0.000 2.352 233 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 233 H C 2.321 177.545 175.328 -0.173 0.000 1.097 233 H CA 2.138 58.137 56.048 -0.082 0.000 1.311 233 H CB -0.089 29.647 29.762 -0.043 0.000 1.377 233 H HN 0.370 nan 8.280 nan 0.000 0.504 234 L N 0.187 121.335 121.223 -0.125 0.000 2.017 234 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 234 L C 3.009 179.349 176.870 -0.883 0.000 1.073 234 L CA 0.903 55.451 54.840 -0.488 0.000 0.745 234 L CB -0.507 41.276 42.059 -0.459 0.000 0.894 234 L HN 0.228 nan 8.230 nan 0.000 0.432 235 A N -0.302 122.185 122.820 -0.554 0.000 1.908 235 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 235 A C 2.315 179.750 177.584 -0.248 0.000 1.181 235 A CA 1.993 53.781 52.037 -0.415 0.000 0.627 235 A CB -0.879 18.011 19.000 -0.184 0.000 0.818 235 A HN 0.221 nan 8.150 nan 0.000 0.445 236 V N 1.361 121.167 119.914 -0.180 0.000 2.407 236 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 236 V C 2.547 178.617 176.094 -0.041 0.000 1.055 236 V CA 2.055 64.306 62.300 -0.082 0.000 1.049 236 V CB -1.006 30.761 31.823 -0.094 0.000 0.662 236 V HN 0.802 nan 8.190 nan 0.000 0.455 237 N N -0.019 118.626 118.700 -0.092 0.000 2.120 237 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 237 N C 1.961 177.552 175.510 0.135 0.000 1.024 237 N CA 1.871 54.927 53.050 0.011 0.000 0.852 237 N CB -0.203 38.280 38.487 -0.007 0.000 1.003 237 N HN 0.479 nan 8.380 nan 0.000 0.424 238 Y N 1.385 121.671 120.300 -0.024 0.000 2.200 238 Y HA -0.008 4.542 4.550 -0.000 0.000 0.290 238 Y C 2.550 178.446 175.900 -0.006 0.000 1.137 238 Y CA 0.225 58.304 58.100 -0.034 0.000 1.163 238 Y CB -0.896 37.517 38.460 -0.077 0.000 0.988 238 Y HN 0.037 nan 8.280 nan 0.000 0.518 239 I N -0.017 120.633 120.570 0.134 0.000 2.179 239 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 239 I C 2.008 178.173 176.117 0.080 0.000 1.088 239 I CA 1.619 62.967 61.300 0.081 0.000 1.357 239 I CB -0.354 37.677 38.000 0.051 0.000 1.051 239 I HN 0.079 nan 8.210 nan 0.000 0.409 240 D N 0.658 121.105 120.400 0.079 0.000 2.144 240 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 240 D C 2.381 178.631 176.300 -0.083 0.000 0.984 240 D CA 1.173 55.200 54.000 0.044 0.000 0.834 240 D CB -0.160 40.749 40.800 0.181 0.000 0.955 240 D HN 0.279 nan 8.370 nan 0.000 0.465 241 R N -0.482 120.030 120.500 0.020 0.000 2.075 241 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 241 R C 2.247 178.519 176.300 -0.048 0.000 1.126 241 R CA 0.647 56.741 56.100 -0.009 0.000 0.963 241 R CB -0.435 29.890 30.300 0.042 0.000 0.858 241 R HN 0.153 nan 8.270 nan 0.000 0.435 242 F N 1.341 121.214 119.950 -0.129 0.000 2.134 242 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 242 F C 1.730 177.406 175.800 -0.208 0.000 1.097 242 F CA 1.416 59.333 58.000 -0.139 0.000 1.264 242 F CB -0.052 38.889 39.000 -0.098 0.000 1.001 242 F HN -0.091 nan 8.300 nan 0.000 0.479 243 L N -0.794 120.371 121.223 -0.095 0.000 2.275 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 243 L C 2.335 178.829 176.870 -0.627 0.000 1.119 243 L CA 0.856 55.484 54.840 -0.353 0.000 0.790 243 L CB -0.752 41.014 42.059 -0.489 0.000 0.919 243 L HN 0.056 nan 8.230 nan 0.000 0.443 244 S N -0.469 114.866 115.700 -0.608 0.000 2.442 244 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 244 S C 1.791 176.267 174.600 -0.206 0.000 1.007 244 S CA 1.483 59.466 58.200 -0.362 0.000 0.965 244 S CB -0.025 63.065 63.200 -0.183 0.000 0.773 244 S HN 0.641 nan 8.310 nan 0.000 0.504 245 S N -1.039 114.500 115.700 -0.267 0.000 2.787 245 S HA 0.425 4.895 4.470 -0.000 0.000 0.255 245 S C 0.077 174.505 174.600 -0.287 0.000 1.051 245 S CA -0.533 57.529 58.200 -0.229 0.000 1.124 245 S CB 0.315 63.389 63.200 -0.210 0.000 1.104 245 S HN 0.095 nan 8.310 nan 0.000 0.623 246 M N 2.059 121.433 119.600 -0.377 0.000 2.326 246 M HA 0.496 4.976 4.480 -0.000 0.000 0.306 246 M C -0.916 175.283 176.300 -0.169 0.000 1.054 246 M CA -0.258 54.824 55.300 -0.363 0.000 0.922 246 M CB 1.638 33.776 32.600 -0.770 0.000 1.632 246 M HN -0.032 nan 8.290 nan 0.000 0.436 247 S N 2.158 117.807 115.700 -0.084 0.000 2.505 247 S HA 0.577 5.047 4.470 -0.000 0.000 0.276 247 S C -0.101 174.517 174.600 0.029 0.000 1.274 247 S CA -0.548 57.644 58.200 -0.012 0.000 1.053 247 S CB 0.592 63.788 63.200 -0.006 0.000 0.919 247 S HN 0.466 nan 8.310 nan 0.000 0.490 248 V N 5.138 125.091 119.914 0.066 0.000 2.588 248 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 248 V C 0.000 176.136 176.094 0.069 0.000 1.042 248 V CA -0.825 61.529 62.300 0.090 0.000 0.877 248 V CB 1.610 33.517 31.823 0.141 0.000 0.996 248 V HN 0.740 nan 8.190 nan 0.000 0.425 249 L N 3.692 124.949 121.223 0.057 0.000 2.466 249 L HA 0.436 4.776 4.340 -0.000 0.000 0.257 249 L C 1.859 178.760 176.870 0.053 0.000 1.189 249 L CA -0.404 54.465 54.840 0.048 0.000 0.813 249 L CB 0.438 42.521 42.059 0.041 0.000 1.118 249 L HN 0.662 nan 8.230 nan 0.000 0.471 250 R N 1.544 122.071 120.500 0.045 0.000 2.136 250 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 250 R C 1.903 178.233 176.300 0.050 0.000 1.131 250 R CA 1.905 58.030 56.100 0.042 0.000 0.937 250 R CB -0.786 29.531 30.300 0.028 0.000 0.863 250 R HN 0.958 nan 8.270 nan 0.000 0.435 251 G N 0.526 109.359 108.800 0.054 0.000 2.586 251 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 251 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 251 G C 1.150 176.144 174.900 0.158 0.000 1.128 251 G CA 0.512 45.661 45.100 0.082 0.000 0.774 251 G HN 0.164 nan 8.290 nan 0.000 0.543 252 K N -0.526 119.936 120.400 0.102 0.000 2.373 252 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 252 K C 1.896 178.501 176.600 0.008 0.000 1.054 252 K CA -0.413 55.904 56.287 0.050 0.000 1.065 252 K CB 0.136 32.644 32.500 0.014 0.000 0.886 252 K HN 0.280 nan 8.250 nan 0.000 0.546 253 L N 2.238 123.490 121.223 0.049 0.000 2.042 253 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 253 L C 2.381 179.267 176.870 0.027 0.000 1.076 253 L CA 1.979 56.842 54.840 0.039 0.000 0.749 253 L CB -0.393 41.700 42.059 0.058 0.000 0.893 253 L HN 0.233 nan 8.230 nan 0.000 0.432 254 Q N -1.357 118.483 119.800 0.066 0.000 2.167 254 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 254 Q C 2.167 178.211 176.000 0.073 0.000 0.970 254 Q CA 1.418 57.267 55.803 0.076 0.000 0.855 254 Q CB -0.157 28.584 28.738 0.005 0.000 0.911 254 Q HN 0.510 nan 8.270 nan 0.000 0.438 255 L N -0.106 121.003 121.223 -0.190 0.000 2.141 255 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 255 L C 1.980 178.667 176.870 -0.305 0.000 1.094 255 L CA 1.301 55.785 54.840 -0.593 0.000 0.763 255 L CB -0.431 40.996 42.059 -1.053 0.000 0.908 255 L HN 0.070 nan 8.230 nan 0.000 0.437 256 V N -0.125 119.641 119.914 -0.247 0.000 2.307 256 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 256 V C 2.595 178.570 176.094 -0.200 0.000 1.045 256 V CA 1.732 63.836 62.300 -0.327 0.000 1.024 256 V CB -1.498 30.119 31.823 -0.344 0.000 0.651 256 V HN 0.596 nan 8.190 nan 0.000 0.449 257 G N -0.568 108.206 108.800 -0.042 0.000 2.422 257 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 257 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 257 G C 1.691 176.640 174.900 0.083 0.000 1.146 257 G CA 1.521 46.661 45.100 0.067 0.000 0.769 257 G HN 0.470 nan 8.290 nan 0.000 0.547 258 T N 1.623 116.257 114.554 0.135 0.000 2.708 258 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 258 T C 2.828 177.434 174.700 -0.157 0.000 1.037 258 T CA 1.492 63.657 62.100 0.108 0.000 1.146 258 T CB -0.361 68.643 68.868 0.226 0.000 0.865 258 T HN 0.359 nan 8.240 nan 0.000 0.435 259 A N 1.353 124.075 122.820 -0.163 0.000 1.933 259 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 259 A C 2.616 180.082 177.584 -0.196 0.000 1.175 259 A CA 1.751 53.663 52.037 -0.208 0.000 0.628 259 A CB -1.011 17.857 19.000 -0.220 0.000 0.814 259 A HN 0.501 nan 8.150 nan 0.000 0.444 260 A N -1.137 121.595 122.820 -0.147 0.000 1.902 260 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 260 A C 2.147 179.696 177.584 -0.058 0.000 1.181 260 A CA 2.145 54.165 52.037 -0.030 0.000 0.623 260 A CB -0.447 18.545 19.000 -0.013 0.000 0.818 260 A HN 0.488 nan 8.150 nan 0.000 0.443 261 M N -0.824 118.671 119.600 -0.176 0.000 2.175 261 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 261 M C 1.836 177.878 176.300 -0.430 0.000 1.063 261 M CA 1.296 56.457 55.300 -0.232 0.000 1.119 261 M CB -0.568 31.917 32.600 -0.193 0.000 1.377 261 M HN 0.385 nan 8.290 nan 0.000 0.415 262 L N -0.470 120.302 121.223 -0.752 0.000 2.056 262 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 262 L C 1.958 178.720 176.870 -0.180 0.000 1.078 262 L CA 1.839 56.246 54.840 -0.722 0.000 0.749 262 L CB -0.718 40.967 42.059 -0.623 0.000 0.901 262 L HN 0.373 nan 8.230 nan 0.000 0.433 263 L N -0.631 120.538 121.223 -0.089 0.000 2.056 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 263 L C 2.679 179.676 176.870 0.212 0.000 1.078 263 L CA 1.116 55.985 54.840 0.049 0.000 0.749 263 L CB -0.856 41.207 42.059 0.007 0.000 0.901 263 L HN 0.375 nan 8.230 nan 0.000 0.433 264 A N -0.721 122.243 122.820 0.239 0.000 1.933 264 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 264 A C 2.496 180.210 177.584 0.217 0.000 1.175 264 A CA 2.078 54.249 52.037 0.224 0.000 0.628 264 A CB -0.570 18.405 19.000 -0.041 0.000 0.814 264 A HN 0.376 nan 8.150 nan 0.000 0.444 265 S N -0.184 115.611 115.700 0.159 0.000 2.356 265 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 265 S C 1.943 176.645 174.600 0.171 0.000 1.032 265 S CA 1.608 59.922 58.200 0.190 0.000 1.005 265 S CB -0.247 63.126 63.200 0.288 0.000 0.867 265 S HN 0.630 nan 8.310 nan 0.000 0.449 266 K N 0.082 120.580 120.400 0.162 0.000 2.097 266 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 266 K C 1.851 178.541 176.600 0.150 0.000 1.049 266 K CA 1.315 57.683 56.287 0.134 0.000 0.933 266 K CB -0.251 32.319 32.500 0.117 0.000 0.717 266 K HN 0.365 nan 8.250 nan 0.000 0.442 267 F N 1.612 121.605 119.950 0.072 0.000 2.187 267 F HA -0.115 4.412 4.527 -0.000 0.000 0.295 267 F C 2.257 178.088 175.800 0.052 0.000 1.091 267 F CA 1.374 59.417 58.000 0.072 0.000 1.308 267 F CB 0.213 39.287 39.000 0.124 0.000 1.030 267 F HN -0.098 nan 8.300 nan 0.000 0.487 268 E N 0.155 120.467 120.200 0.187 0.000 2.251 268 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 268 E C 0.336 176.938 176.600 0.003 0.000 0.964 268 E CA 0.208 56.648 56.400 0.068 0.000 0.868 268 E CB -0.095 29.735 29.700 0.217 0.000 0.828 268 E HN 0.222 nan 8.360 nan 0.000 0.481 269 E N 0.487 120.710 120.200 0.038 0.000 2.366 269 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 269 E C 1.314 177.877 176.600 -0.061 0.000 1.051 269 E CA -0.089 56.323 56.400 0.020 0.000 0.884 269 E CB 1.066 30.813 29.700 0.078 0.000 1.006 269 E HN 0.211 nan 8.360 nan 0.000 0.417 270 I N 0.805 121.311 120.570 -0.107 0.000 2.252 270 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 270 I C 0.256 176.086 176.117 -0.479 0.000 1.102 270 I CA 1.305 62.416 61.300 -0.314 0.000 1.385 270 I CB 0.008 37.803 38.000 -0.342 0.000 1.064 270 I HN 0.362 nan 8.210 nan 0.000 0.414 271 Y N 1.898 122.199 120.300 0.001 0.000 2.594 271 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 271 Y C -2.223 173.680 175.900 0.005 0.000 1.019 271 Y CA -2.890 55.208 58.100 -0.003 0.000 1.306 271 Y CB 0.250 38.701 38.460 -0.015 0.000 1.094 271 Y HN -0.026 nan 8.280 nan 0.000 0.534 272 P HA 0.287 nan 4.420 nan 0.000 0.278 272 P C -2.646 174.707 177.300 0.088 0.000 1.238 272 P CA -1.495 61.684 63.100 0.132 0.000 0.794 272 P CB 1.156 32.945 31.700 0.150 0.000 0.955 273 P HA 0.151 nan 4.420 nan 0.000 0.270 273 P C -0.001 177.285 177.300 -0.024 0.000 1.223 273 P CA 0.046 63.032 63.100 -0.190 0.000 0.785 273 P CB 0.455 31.766 31.700 -0.648 0.000 0.923 274 E N -0.106 120.042 120.200 -0.086 0.000 2.369 274 E HA 0.051 4.401 4.350 -0.000 0.000 0.255 274 E C 1.181 177.814 176.600 0.055 0.000 1.172 274 E CA -0.681 55.717 56.400 -0.003 0.000 0.932 274 E CB 0.405 30.076 29.700 -0.047 0.000 1.040 274 E HN 0.072 nan 8.360 nan 0.000 0.454 275 V N 1.354 121.324 119.914 0.094 0.000 2.332 275 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 275 V C 2.111 178.215 176.094 0.017 0.000 1.055 275 V CA 2.331 64.714 62.300 0.139 0.000 1.038 275 V CB -0.993 30.873 31.823 0.071 0.000 0.651 275 V HN 0.836 nan 8.190 nan 0.000 0.450 276 A N -0.210 122.527 122.820 -0.139 0.000 1.917 276 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 276 A C 2.214 179.327 177.584 -0.784 0.000 1.182 276 A CA 2.207 53.994 52.037 -0.418 0.000 0.633 276 A CB -0.541 18.226 19.000 -0.389 0.000 0.819 276 A HN 0.640 nan 8.150 nan 0.000 0.448 277 E N -1.508 118.390 120.200 -0.503 0.000 2.106 277 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 277 E C 1.601 178.124 176.600 -0.129 0.000 0.984 277 E CA 1.125 57.293 56.400 -0.387 0.000 0.806 277 E CB -0.233 29.153 29.700 -0.523 0.000 0.750 277 E HN 0.709 nan 8.360 nan 0.000 0.458 278 F N 0.002 119.978 119.950 0.044 0.000 2.259 278 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 278 F C 2.183 178.096 175.800 0.188 0.000 1.088 278 F CA 0.555 58.666 58.000 0.186 0.000 1.358 278 F CB -0.316 38.763 39.000 0.130 0.000 1.040 278 F HN -0.118 nan 8.300 nan 0.000 0.505 279 V N -1.043 118.995 119.914 0.208 0.000 2.343 279 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 279 V C 2.130 178.385 176.094 0.269 0.000 1.051 279 V CA 1.540 63.954 62.300 0.191 0.000 1.036 279 V CB -0.873 30.984 31.823 0.057 0.000 0.654 279 V HN 0.230 nan 8.190 nan 0.000 0.451 280 Y N 0.984 121.400 120.300 0.193 0.000 2.128 280 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 280 Y C 2.281 178.293 175.900 0.186 0.000 1.154 280 Y CA 1.276 59.473 58.100 0.161 0.000 1.149 280 Y CB -1.240 37.307 38.460 0.145 0.000 0.976 280 Y HN 0.436 nan 8.280 nan 0.000 0.505 281 I N -1.434 119.381 120.570 0.409 0.000 3.334 281 I HA -0.022 4.148 4.170 -0.000 0.000 0.282 281 I C 1.584 177.993 176.117 0.486 0.000 1.313 281 I CA 1.441 62.953 61.300 0.353 0.000 1.396 281 I CB -1.564 36.549 38.000 0.188 0.000 1.054 281 I HN 0.147 nan 8.210 nan 0.000 0.495 282 T N -3.629 111.167 114.554 0.404 0.000 3.086 282 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 282 T C 0.503 175.245 174.700 0.070 0.000 1.074 282 T CA -0.057 62.192 62.100 0.247 0.000 0.988 282 T CB -0.552 68.473 68.868 0.262 0.000 0.988 282 T HN 0.381 nan 8.240 nan 0.000 0.530 283 D N 2.642 123.121 120.400 0.131 0.000 2.699 283 D HA -0.132 4.508 4.640 -0.000 0.000 0.239 283 D C -0.517 175.801 176.300 0.029 0.000 1.136 283 D CA 1.039 55.080 54.000 0.068 0.000 0.668 283 D CB -1.513 39.295 40.800 0.013 0.000 1.060 283 D HN 0.565 nan 8.370 nan 0.000 0.429 284 D N -1.752 118.695 120.400 0.080 0.000 2.751 284 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 284 D C 1.115 177.384 176.300 -0.051 0.000 1.149 284 D CA 1.447 55.480 54.000 0.055 0.000 0.682 284 D CB -1.356 39.481 40.800 0.061 0.000 1.068 284 D HN 0.400 nan 8.370 nan 0.000 0.429 285 T N -1.420 113.028 114.554 -0.176 0.000 2.942 285 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 285 T C 0.600 174.996 174.700 -0.506 0.000 1.062 285 T CA 1.035 62.861 62.100 -0.457 0.000 1.139 285 T CB 0.159 68.544 68.868 -0.806 0.000 0.883 285 T HN 0.247 nan 8.240 nan 0.000 0.468 286 Y N 0.743 121.066 120.300 0.038 0.000 2.602 286 Y HA 0.520 5.070 4.550 -0.000 0.000 0.342 286 Y C 0.585 176.516 175.900 0.052 0.000 1.029 286 Y CA -1.992 56.130 58.100 0.038 0.000 1.080 286 Y CB 0.790 39.271 38.460 0.035 0.000 1.284 286 Y HN -0.111 nan 8.280 nan 0.000 0.485 287 T N -2.643 112.042 114.554 0.217 0.000 2.927 287 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 287 T C 0.807 175.574 174.700 0.112 0.000 0.998 287 T CA -0.871 61.309 62.100 0.134 0.000 1.019 287 T CB 1.428 70.353 68.868 0.097 0.000 1.061 287 T HN 0.658 nan 8.240 nan 0.000 0.518 288 K N 0.202 120.650 120.400 0.080 0.000 2.063 288 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 288 K C 2.316 178.945 176.600 0.048 0.000 1.048 288 K CA 1.575 57.896 56.287 0.057 0.000 0.928 288 K CB -0.190 32.331 32.500 0.036 0.000 0.713 288 K HN 0.682 nan 8.250 nan 0.000 0.442 289 K N 1.289 121.717 120.400 0.047 0.000 2.001 289 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 289 K C 2.148 178.764 176.600 0.026 0.000 1.050 289 K CA 1.819 58.128 56.287 0.037 0.000 0.934 289 K CB -0.024 32.498 32.500 0.037 0.000 0.718 289 K HN 0.147 nan 8.250 nan 0.000 0.443 290 Q N -0.026 119.793 119.800 0.032 0.000 2.112 290 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 290 Q C 2.132 178.106 176.000 -0.043 0.000 0.987 290 Q CA 1.944 57.745 55.803 -0.002 0.000 0.858 290 Q CB -0.044 28.706 28.738 0.020 0.000 0.905 290 Q HN 0.208 nan 8.270 nan 0.000 0.420 291 V N 0.965 120.869 119.914 -0.017 0.000 2.343 291 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 291 V C 2.166 178.238 176.094 -0.037 0.000 1.051 291 V CA 1.491 63.767 62.300 -0.041 0.000 1.036 291 V CB -0.482 31.354 31.823 0.022 0.000 0.654 291 V HN 0.377 nan 8.190 nan 0.000 0.451 292 L N -0.564 120.657 121.223 -0.003 0.000 2.141 292 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 292 L C 2.825 179.711 176.870 0.025 0.000 1.094 292 L CA 1.382 56.228 54.840 0.010 0.000 0.763 292 L CB -0.594 41.482 42.059 0.029 0.000 0.908 292 L HN 0.305 nan 8.230 nan 0.000 0.437 293 R N -0.458 120.049 120.500 0.012 0.000 2.075 293 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 293 R C 2.180 178.477 176.300 -0.006 0.000 1.126 293 R CA 1.373 57.479 56.100 0.010 0.000 0.963 293 R CB -0.440 29.847 30.300 -0.021 0.000 0.858 293 R HN 0.223 nan 8.270 nan 0.000 0.435 294 M N 1.614 121.180 119.600 -0.058 0.000 2.229 294 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 294 M C 1.969 178.207 176.300 -0.103 0.000 1.063 294 M CA 1.613 56.850 55.300 -0.106 0.000 1.114 294 M CB -0.182 32.303 32.600 -0.191 0.000 1.387 294 M HN 0.097 nan 8.290 nan 0.000 0.420 295 E N -1.332 118.822 120.200 -0.076 0.000 2.077 295 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 295 E C 2.038 178.604 176.600 -0.057 0.000 0.989 295 E CA 1.688 58.032 56.400 -0.093 0.000 0.800 295 E CB -0.384 29.273 29.700 -0.072 0.000 0.746 295 E HN 0.813 nan 8.360 nan 0.000 0.452 296 H N -0.497 118.516 119.070 -0.096 0.000 2.319 296 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 296 H C 2.248 177.528 175.328 -0.080 0.000 1.092 296 H CA 1.442 57.445 56.048 -0.076 0.000 1.302 296 H CB 0.046 29.793 29.762 -0.025 0.000 1.373 296 H HN 0.216 nan 8.280 nan 0.000 0.497 297 L N 0.278 121.582 121.223 0.135 0.000 2.046 297 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 297 L C 2.265 179.223 176.870 0.145 0.000 1.077 297 L CA 1.153 56.064 54.840 0.118 0.000 0.747 297 L CB -0.535 41.591 42.059 0.111 0.000 0.896 297 L HN 0.222 nan 8.230 nan 0.000 0.432 298 V N -0.551 119.386 119.914 0.039 0.000 2.427 298 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 298 V C 2.541 178.563 176.094 -0.120 0.000 1.051 298 V CA 1.824 64.130 62.300 0.011 0.000 1.048 298 V CB -0.526 31.172 31.823 -0.209 0.000 0.666 298 V HN 0.411 nan 8.190 nan 0.000 0.456 299 L N -0.277 120.778 121.223 -0.281 0.000 2.046 299 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 299 L C 2.614 179.215 176.870 -0.448 0.000 1.077 299 L CA 1.823 56.290 54.840 -0.621 0.000 0.747 299 L CB -0.583 40.838 42.059 -1.063 0.000 0.896 299 L HN 0.302 nan 8.230 nan 0.000 0.432 300 K N 0.187 120.489 120.400 -0.164 0.000 1.991 300 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 300 K C 2.028 178.619 176.600 -0.014 0.000 1.049 300 K CA 1.803 58.091 56.287 0.002 0.000 0.932 300 K CB -0.135 32.424 32.500 0.099 0.000 0.717 300 K HN 0.058 nan 8.250 nan 0.000 0.441 301 V N 1.738 121.645 119.914 -0.010 0.000 2.392 301 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 301 V C 2.069 178.130 176.094 -0.055 0.000 1.059 301 V CA 1.577 63.849 62.300 -0.047 0.000 1.051 301 V CB -0.288 31.485 31.823 -0.083 0.000 0.658 301 V HN 0.347 nan 8.190 nan 0.000 0.455 302 L N 0.389 121.570 121.223 -0.071 0.000 2.592 302 L HA 0.108 4.448 4.340 -0.000 0.000 0.227 302 L C 1.268 178.091 176.870 -0.078 0.000 1.127 302 L CA 0.745 55.527 54.840 -0.098 0.000 0.884 302 L CB -0.725 41.224 42.059 -0.184 0.000 1.065 302 L HN 0.653 nan 8.230 nan 0.000 0.457 303 T N -3.468 111.063 114.554 -0.037 0.000 3.795 303 T HA -0.325 4.025 4.350 -0.000 0.000 0.370 303 T C 0.392 175.220 174.700 0.214 0.000 0.761 303 T CA 0.639 62.801 62.100 0.103 0.000 1.923 303 T CB -2.776 66.141 68.868 0.081 0.000 1.795 303 T HN 0.330 nan 8.240 nan 0.000 0.762 304 F N -1.119 118.778 119.950 -0.088 0.000 3.021 304 F HA -0.171 4.356 4.527 -0.000 0.000 0.294 304 F C 0.658 176.386 175.800 -0.120 0.000 0.761 304 F CA 1.297 59.234 58.000 -0.105 0.000 1.102 304 F CB -1.605 37.358 39.000 -0.063 0.000 1.380 304 F HN 0.540 nan 8.300 nan 0.000 0.387 305 D N 1.938 122.327 120.400 -0.018 0.000 2.517 305 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 305 D C 1.278 177.469 176.300 -0.182 0.000 1.158 305 D CA -0.040 53.931 54.000 -0.049 0.000 0.992 305 D CB 0.258 41.044 40.800 -0.023 0.000 1.058 305 D HN 0.344 nan 8.370 nan 0.000 0.516 306 L N 0.361 121.429 121.223 -0.258 0.000 2.554 306 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 306 L C 1.595 178.136 176.870 -0.549 0.000 1.104 306 L CA 0.065 54.611 54.840 -0.489 0.000 0.866 306 L CB 0.199 41.894 42.059 -0.607 0.000 1.047 306 L HN 0.150 nan 8.230 nan 0.000 0.468 307 A N 1.418 124.007 122.820 -0.384 0.000 3.029 307 A HA 0.505 4.825 4.320 -0.000 0.000 0.251 307 A C 0.899 178.441 177.584 -0.071 0.000 1.749 307 A CA -0.080 51.818 52.037 -0.232 0.000 1.386 307 A CB -0.874 18.208 19.000 0.137 0.000 1.043 307 A HN 0.239 nan 8.150 nan 0.000 0.638 308 A N 1.328 124.106 122.820 -0.071 0.000 2.371 308 A HA 0.606 4.926 4.320 -0.000 0.000 0.257 308 A C -2.491 175.093 177.584 -0.000 0.000 1.089 308 A CA -1.258 50.780 52.037 0.001 0.000 0.794 308 A CB -0.042 19.000 19.000 0.070 0.000 1.029 308 A HN 0.411 nan 8.150 nan 0.000 0.488 309 P HA 0.410 nan 4.420 nan 0.000 0.278 309 P C -0.162 177.171 177.300 0.055 0.000 1.238 309 P CA 0.017 63.113 63.100 -0.007 0.000 0.794 309 P CB 1.280 33.011 31.700 0.052 0.000 0.955 310 T N -2.532 112.040 114.554 0.030 0.000 2.865 310 T HA 0.288 4.638 4.350 -0.000 0.000 0.294 310 T C 0.848 175.617 174.700 0.114 0.000 1.119 310 T CA -0.685 61.461 62.100 0.076 0.000 1.007 310 T CB 0.513 69.379 68.868 -0.004 0.000 1.225 310 T HN -0.062 nan 8.240 nan 0.000 0.515 311 V N 1.333 121.312 119.914 0.109 0.000 2.343 311 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 311 V C 2.781 178.811 176.094 -0.106 0.000 1.051 311 V CA 2.346 64.691 62.300 0.074 0.000 1.036 311 V CB -1.275 30.619 31.823 0.118 0.000 0.654 311 V HN 0.953 nan 8.190 nan 0.000 0.451 312 N N 0.254 118.732 118.700 -0.370 0.000 2.036 312 N HA -0.235 4.505 4.740 -0.000 0.000 0.195 312 N C 1.939 177.308 175.510 -0.235 0.000 1.037 312 N CA 1.988 54.810 53.050 -0.380 0.000 0.855 312 N CB -0.233 37.928 38.487 -0.542 0.000 1.033 312 N HN 0.562 nan 8.380 nan 0.000 0.423 313 Q N -1.315 118.345 119.800 -0.233 0.000 2.096 313 Q HA -0.142 4.197 4.340 -0.000 0.000 0.204 313 Q C 1.809 177.558 176.000 -0.418 0.000 0.982 313 Q CA 1.489 57.114 55.803 -0.296 0.000 0.850 313 Q CB -0.230 28.297 28.738 -0.352 0.000 0.901 313 Q HN 0.418 nan 8.270 nan 0.000 0.422 314 F N 0.320 120.071 119.950 -0.332 0.000 2.186 314 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 314 F C 1.993 177.246 175.800 -0.911 0.000 1.090 314 F CA 0.869 58.511 58.000 -0.597 0.000 1.307 314 F CB -0.215 38.459 39.000 -0.544 0.000 1.019 314 F HN 0.025 nan 8.300 nan 0.000 0.489 315 L N -0.817 120.136 121.223 -0.449 0.000 2.046 315 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 315 L C 2.382 178.840 176.870 -0.688 0.000 1.077 315 L CA 1.572 56.070 54.840 -0.569 0.000 0.747 315 L CB -0.957 40.866 42.059 -0.392 0.000 0.896 315 L HN 0.134 nan 8.230 nan 0.000 0.432 316 T N -1.104 113.250 114.554 -0.335 0.000 2.684 316 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 316 T C 1.883 176.565 174.700 -0.029 0.000 1.036 316 T CA 1.143 63.197 62.100 -0.077 0.000 1.148 316 T CB -0.114 68.734 68.868 -0.033 0.000 0.863 316 T HN 0.295 nan 8.240 nan 0.000 0.436 317 Q N 0.019 119.747 119.800 -0.121 0.000 2.167 317 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 317 Q C 2.110 178.262 176.000 0.253 0.000 0.970 317 Q CA 1.239 57.056 55.803 0.023 0.000 0.855 317 Q CB -0.499 28.232 28.738 -0.013 0.000 0.911 317 Q HN 0.614 nan 8.270 nan 0.000 0.438 318 Y N -0.545 119.740 120.300 -0.024 0.000 2.242 318 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 318 Y C 2.036 177.890 175.900 -0.077 0.000 1.137 318 Y CA -0.089 57.902 58.100 -0.182 0.000 1.181 318 Y CB -0.791 37.421 38.460 -0.414 0.000 0.989 318 Y HN 0.033 nan 8.280 nan 0.000 0.527 319 F N -0.265 119.833 119.950 0.246 0.000 2.333 319 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 319 F C 2.018 177.950 175.800 0.220 0.000 1.083 319 F CA 0.523 58.692 58.000 0.282 0.000 1.395 319 F CB -1.242 37.925 39.000 0.277 0.000 1.056 319 F HN 0.035 nan 8.300 nan 0.000 0.529 320 L N -1.273 120.188 121.223 0.397 0.000 2.291 320 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 320 L C 1.467 178.396 176.870 0.099 0.000 1.120 320 L CA 0.836 55.832 54.840 0.260 0.000 0.799 320 L CB -0.598 41.664 42.059 0.339 0.000 0.925 320 L HN 0.194 nan 8.230 nan 0.000 0.446 321 H N 0.217 119.347 119.070 0.099 0.000 2.660 321 H HA 0.162 4.718 4.556 -0.000 0.000 0.310 321 H C 0.101 175.452 175.328 0.038 0.000 1.080 321 H CA 0.033 56.073 56.048 -0.012 0.000 1.145 321 H CB 0.405 30.081 29.762 -0.143 0.000 1.432 321 H HN 0.341 nan 8.280 nan 0.000 0.542 322 Q N 1.390 121.316 119.800 0.210 0.000 2.456 322 Q HA 0.084 4.424 4.340 -0.000 0.000 0.252 322 Q C 0.151 176.237 176.000 0.145 0.000 1.042 322 Q CA -0.514 55.445 55.803 0.260 0.000 0.766 322 Q CB 0.954 29.944 28.738 0.420 0.000 1.196 322 Q HN 0.252 nan 8.270 nan 0.000 0.504 323 Q N 1.745 121.602 119.800 0.095 0.000 2.030 323 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 323 Q C -1.269 174.764 176.000 0.055 0.000 0.986 323 Q CA 1.410 57.244 55.803 0.052 0.000 0.843 323 Q CB -0.922 27.836 28.738 0.032 0.000 0.904 323 Q HN 0.559 nan 8.270 nan 0.000 0.420 324 P HA 0.218 nan 4.420 nan 0.000 0.226 324 P C -1.397 175.932 177.300 0.047 0.000 1.783 324 P CA -0.064 63.063 63.100 0.046 0.000 0.980 324 P CB 0.088 31.814 31.700 0.043 0.000 1.967 325 A N 2.258 125.106 122.820 0.047 0.000 2.550 325 A HA -0.003 4.317 4.320 -0.000 0.000 0.263 325 A C 0.532 178.107 177.584 -0.015 0.000 1.065 325 A CA 0.350 52.405 52.037 0.030 0.000 0.786 325 A CB -0.670 18.346 19.000 0.027 0.000 0.985 325 A HN 0.350 nan 8.150 nan 0.000 0.518 326 N N 2.505 121.178 118.700 -0.044 0.000 2.442 326 N HA 0.153 4.893 4.740 -0.000 0.000 0.274 326 N C 1.016 176.451 175.510 -0.125 0.000 1.002 326 N CA -0.123 52.880 53.050 -0.079 0.000 0.910 326 N CB 1.373 39.819 38.487 -0.068 0.000 1.244 326 N HN 0.658 nan 8.380 nan 0.000 0.492 327 C N 3.473 122.689 119.300 -0.141 0.000 2.411 327 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 327 C C 2.016 176.923 174.990 -0.138 0.000 1.288 327 C CA 0.503 59.436 59.018 -0.143 0.000 1.764 327 C CB -0.666 26.956 27.740 -0.196 0.000 1.974 327 C HN 0.699 nan 8.230 nan 0.000 0.498 328 K N 0.987 121.266 120.400 -0.202 0.000 2.167 328 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 328 K C 2.146 178.739 176.600 -0.012 0.000 1.052 328 K CA 1.037 57.274 56.287 -0.084 0.000 0.956 328 K CB -0.143 32.291 32.500 -0.108 0.000 0.735 328 K HN 0.446 nan 8.250 nan 0.000 0.451 329 V N 1.818 121.693 119.914 -0.065 0.000 2.358 329 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 329 V C 2.014 178.087 176.094 -0.034 0.000 1.047 329 V CA 1.732 63.990 62.300 -0.070 0.000 1.035 329 V CB -0.318 31.430 31.823 -0.126 0.000 0.658 329 V HN 0.318 nan 8.190 nan 0.000 0.452 330 E N -0.088 120.021 120.200 -0.151 0.000 2.051 330 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 330 E C 2.445 179.131 176.600 0.143 0.000 0.991 330 E CA 1.648 57.878 56.400 -0.284 0.000 0.799 330 E CB -0.159 29.198 29.700 -0.573 0.000 0.748 330 E HN 0.521 nan 8.360 nan 0.000 0.449 331 S N 0.864 116.688 115.700 0.207 0.000 2.355 331 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 331 S C 1.876 176.631 174.600 0.259 0.000 1.031 331 S CA 0.652 59.069 58.200 0.362 0.000 0.993 331 S CB -0.230 63.262 63.200 0.488 0.000 0.859 331 S HN 0.141 nan 8.310 nan 0.000 0.453 332 L N 2.072 123.396 121.223 0.169 0.000 2.042 332 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 332 L C 2.333 179.251 176.870 0.080 0.000 1.076 332 L CA 1.906 56.808 54.840 0.104 0.000 0.749 332 L CB -1.162 40.931 42.059 0.057 0.000 0.893 332 L HN 0.254 nan 8.230 nan 0.000 0.432 333 A N -1.012 121.896 122.820 0.147 0.000 1.902 333 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 333 A C 2.214 179.890 177.584 0.152 0.000 1.181 333 A CA 2.025 54.178 52.037 0.193 0.000 0.623 333 A CB -0.498 18.784 19.000 0.470 0.000 0.818 333 A HN 0.466 nan 8.150 nan 0.000 0.443 334 M N -1.683 118.050 119.600 0.221 0.000 2.117 334 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 334 M C 2.145 178.361 176.300 -0.139 0.000 1.065 334 M CA 1.349 56.739 55.300 0.152 0.000 1.114 334 M CB -1.336 31.445 32.600 0.302 0.000 1.361 334 M HN 0.569 nan 8.290 nan 0.000 0.408 335 F N 1.535 121.122 119.950 -0.604 0.000 2.069 335 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 335 F C 2.064 177.521 175.800 -0.572 0.000 1.113 335 F CA 1.577 58.927 58.000 -1.084 0.000 1.214 335 F CB -0.662 37.771 39.000 -0.945 0.000 0.978 335 F HN 0.009 nan 8.300 nan 0.000 0.474 336 L N -0.006 120.886 121.223 -0.551 0.000 2.046 336 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 336 L C 2.815 179.421 176.870 -0.440 0.000 1.077 336 L CA 1.396 55.879 54.840 -0.595 0.000 0.747 336 L CB -1.694 40.129 42.059 -0.393 0.000 0.896 336 L HN 0.361 nan 8.230 nan 0.000 0.432 337 G N -0.722 107.926 108.800 -0.252 0.000 2.432 337 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 337 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 337 G C 1.506 176.317 174.900 -0.149 0.000 1.135 337 G CA 0.666 45.684 45.100 -0.136 0.000 0.767 337 G HN 0.408 nan 8.290 nan 0.000 0.550 338 E N -0.324 119.747 120.200 -0.216 0.000 2.158 338 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 338 E C 2.489 178.875 176.600 -0.357 0.000 0.982 338 E CA 0.005 56.265 56.400 -0.234 0.000 0.823 338 E CB -0.108 29.502 29.700 -0.149 0.000 0.766 338 E HN 0.406 nan 8.360 nan 0.000 0.468 339 L N 0.799 121.717 121.223 -0.509 0.000 2.131 339 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 339 L C 2.606 179.206 176.870 -0.450 0.000 1.092 339 L CA 1.317 55.856 54.840 -0.501 0.000 0.759 339 L CB -0.485 41.197 42.059 -0.628 0.000 0.903 339 L HN 0.239 nan 8.230 nan 0.000 0.435 340 S N -0.094 115.262 115.700 -0.575 0.000 2.442 340 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 340 S C 1.839 176.221 174.600 -0.363 0.000 1.007 340 S CA 0.722 58.420 58.200 -0.837 0.000 0.965 340 S CB -0.486 62.141 63.200 -0.956 0.000 0.773 340 S HN 0.427 nan 8.310 nan 0.000 0.504 341 L N 0.458 121.518 121.223 -0.271 0.000 2.217 341 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 341 L C 2.356 179.176 176.870 -0.083 0.000 1.107 341 L CA 0.475 55.213 54.840 -0.170 0.000 0.783 341 L CB -0.529 41.373 42.059 -0.262 0.000 0.919 341 L HN 0.301 nan 8.230 nan 0.000 0.442 342 I N -0.366 120.141 120.570 -0.106 0.000 2.252 342 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 342 I C 0.447 176.598 176.117 0.057 0.000 1.102 342 I CA 1.291 62.560 61.300 -0.051 0.000 1.385 342 I CB -0.639 37.258 38.000 -0.172 0.000 1.064 342 I HN 0.213 nan 8.210 nan 0.000 0.414 343 D N 1.264 121.740 120.400 0.127 0.000 2.454 343 D HA 0.346 4.986 4.640 -0.000 0.000 0.225 343 D C 1.150 177.560 176.300 0.183 0.000 1.081 343 D CA -0.010 54.105 54.000 0.191 0.000 0.864 343 D CB 1.932 42.889 40.800 0.262 0.000 1.040 343 D HN 0.008 nan 8.370 nan 0.000 0.517 344 A N 2.580 125.455 122.820 0.091 0.000 1.986 344 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 344 A C 0.991 178.566 177.584 -0.015 0.000 1.171 344 A CA 1.259 53.318 52.037 0.036 0.000 0.640 344 A CB 0.007 18.978 19.000 -0.049 0.000 0.811 344 A HN 0.428 nan 8.150 nan 0.000 0.451 345 D N -1.649 118.731 120.400 -0.034 0.000 2.303 345 D HA 0.386 5.026 4.640 -0.000 0.000 0.236 345 D C -1.894 174.336 176.300 -0.116 0.000 1.068 345 D CA -2.091 51.849 54.000 -0.099 0.000 0.830 345 D CB 1.744 42.487 40.800 -0.095 0.000 1.109 345 D HN 0.063 nan 8.370 nan 0.000 0.496 346 P HA 0.003 nan 4.420 nan 0.000 0.257 346 P C 0.779 177.859 177.300 -0.367 0.000 1.241 346 P CA 0.119 63.011 63.100 -0.347 0.000 0.816 346 P CB 0.220 31.711 31.700 -0.348 0.000 1.150 347 Y N 0.184 120.532 120.300 0.080 0.000 2.365 347 Y HA -0.135 4.415 4.550 -0.000 0.000 0.287 347 Y C 2.201 178.135 175.900 0.056 0.000 1.162 347 Y CA 0.627 58.815 58.100 0.147 0.000 1.260 347 Y CB -1.383 37.139 38.460 0.103 0.000 0.976 347 Y HN -0.096 nan 8.280 nan 0.000 0.548 348 L N 0.905 122.165 121.223 0.062 0.000 2.450 348 L HA -0.165 4.175 4.340 -0.000 0.000 0.224 348 L C 2.029 178.867 176.870 -0.052 0.000 1.149 348 L CA 1.589 56.445 54.840 0.027 0.000 0.816 348 L CB -0.679 41.370 42.059 -0.017 0.000 0.932 348 L HN 0.340 nan 8.230 nan 0.000 0.449 349 K N -3.016 117.263 120.400 -0.201 0.000 2.374 349 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 349 K C -0.434 175.940 176.600 -0.375 0.000 1.023 349 K CA -0.148 55.948 56.287 -0.318 0.000 1.103 349 K CB 0.071 32.308 32.500 -0.439 0.000 0.848 349 K HN 0.037 nan 8.250 nan 0.000 0.528 350 Y N 1.315 121.607 120.300 -0.015 0.000 2.457 350 Y HA 0.389 4.939 4.550 -0.000 0.000 0.333 350 Y C 0.307 176.200 175.900 -0.013 0.000 1.119 350 Y CA -1.356 56.729 58.100 -0.025 0.000 1.143 350 Y CB 1.173 39.631 38.460 -0.002 0.000 1.230 350 Y HN -0.183 nan 8.280 nan 0.000 0.469 351 L N 3.815 125.115 121.223 0.128 0.000 2.418 351 L HA 0.240 4.580 4.340 -0.000 0.000 0.265 351 L C -1.558 175.318 176.870 0.009 0.000 1.143 351 L CA -1.642 53.223 54.840 0.042 0.000 0.809 351 L CB 0.826 42.879 42.059 -0.009 0.000 1.124 351 L HN 0.448 nan 8.230 nan 0.000 0.456 352 P HA -0.210 nan 4.420 nan 0.000 0.215 352 P C 1.627 178.823 177.300 -0.173 0.000 1.157 352 P CA 1.601 64.714 63.100 0.021 0.000 0.874 352 P CB 0.145 31.949 31.700 0.175 0.000 0.790 353 S N -1.471 113.846 115.700 -0.639 0.000 2.400 353 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 353 S C 1.948 176.493 174.600 -0.092 0.000 1.025 353 S CA 1.515 59.175 58.200 -0.900 0.000 0.993 353 S CB -1.654 60.833 63.200 -1.188 0.000 0.808 353 S HN -0.034 nan 8.310 nan 0.000 0.478 354 V N 1.847 121.677 119.914 -0.139 0.000 2.346 354 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 354 V C 2.451 178.433 176.094 -0.187 0.000 1.037 354 V CA 1.454 63.605 62.300 -0.250 0.000 1.029 354 V CB -0.654 30.980 31.823 -0.315 0.000 0.663 354 V HN 0.467 nan 8.190 nan 0.000 0.454 355 I N 0.746 121.253 120.570 -0.105 0.000 2.163 355 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 355 I C 2.711 178.813 176.117 -0.024 0.000 1.085 355 I CA 1.614 62.867 61.300 -0.079 0.000 1.347 355 I CB -0.625 37.373 38.000 -0.004 0.000 1.044 355 I HN 0.297 nan 8.210 nan 0.000 0.408 356 A N 1.008 123.856 122.820 0.046 0.000 1.908 356 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 356 A C 2.441 180.235 177.584 0.350 0.000 1.181 356 A CA 2.066 54.200 52.037 0.162 0.000 0.627 356 A CB -1.495 17.556 19.000 0.085 0.000 0.818 356 A HN 0.480 nan 8.150 nan 0.000 0.445 357 G N -0.560 108.417 108.800 0.294 0.000 2.459 357 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 357 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 357 G C 1.785 176.545 174.900 -0.234 0.000 1.183 357 G CA 1.608 46.637 45.100 -0.119 0.000 0.776 357 G HN 0.857 nan 8.290 nan 0.000 0.552 358 A N 1.059 123.755 122.820 -0.207 0.000 1.933 358 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 358 A C 2.807 180.399 177.584 0.015 0.000 1.175 358 A CA 2.281 54.234 52.037 -0.141 0.000 0.628 358 A CB -0.743 18.145 19.000 -0.186 0.000 0.814 358 A HN 0.809 nan 8.150 nan 0.000 0.444 359 A N -1.251 121.595 122.820 0.044 0.000 1.902 359 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 359 A C 2.052 179.747 177.584 0.185 0.000 1.181 359 A CA 1.558 53.632 52.037 0.062 0.000 0.623 359 A CB -0.700 18.324 19.000 0.040 0.000 0.818 359 A HN 0.623 nan 8.150 nan 0.000 0.443 360 F N 0.067 120.141 119.950 0.206 0.000 2.102 360 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 360 F C 2.292 178.291 175.800 0.331 0.000 1.105 360 F CA 2.387 60.596 58.000 0.349 0.000 1.239 360 F CB -0.520 38.805 39.000 0.542 0.000 0.991 360 F HN 0.506 nan 8.300 nan 0.000 0.474 361 H N -0.188 119.116 119.070 0.391 0.000 2.290 361 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 361 H C 2.099 177.500 175.328 0.121 0.000 1.087 361 H CA 2.405 58.613 56.048 0.266 0.000 1.291 361 H CB -0.730 29.110 29.762 0.130 0.000 1.369 361 H HN 0.295 nan 8.280 nan 0.000 0.492 362 L N 0.492 121.669 121.223 -0.077 0.000 2.042 362 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 362 L C 2.508 179.345 176.870 -0.054 0.000 1.076 362 L CA 2.117 56.901 54.840 -0.095 0.000 0.749 362 L CB -1.445 40.619 42.059 0.008 0.000 0.893 362 L HN 0.466 nan 8.230 nan 0.000 0.432 363 A N -0.929 121.851 122.820 -0.067 0.000 1.877 363 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 363 A C 2.247 179.769 177.584 -0.103 0.000 1.186 363 A CA 1.822 53.819 52.037 -0.067 0.000 0.620 363 A CB -1.049 17.924 19.000 -0.045 0.000 0.822 363 A HN 0.452 nan 8.150 nan 0.000 0.443 364 L N -1.663 119.437 121.223 -0.205 0.000 2.012 364 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 364 L C 2.319 179.141 176.870 -0.080 0.000 1.073 364 L CA 2.406 57.130 54.840 -0.192 0.000 0.748 364 L CB -0.876 41.029 42.059 -0.257 0.000 0.891 364 L HN 0.524 nan 8.230 nan 0.000 0.431 365 Y N -0.083 120.069 120.300 -0.246 0.000 2.181 365 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 365 Y C 2.459 178.300 175.900 -0.098 0.000 1.146 365 Y CA 2.262 60.239 58.100 -0.205 0.000 1.164 365 Y CB -0.695 37.532 38.460 -0.389 0.000 0.982 365 Y HN 0.216 nan 8.280 nan 0.000 0.515 366 T N -0.574 113.955 114.554 -0.042 0.000 2.746 366 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 366 T C 2.006 176.660 174.700 -0.076 0.000 1.039 366 T CA 1.804 63.885 62.100 -0.032 0.000 1.142 366 T CB -0.641 68.319 68.868 0.153 0.000 0.866 366 T HN 0.189 nan 8.240 nan 0.000 0.444 367 V N 1.561 121.438 119.914 -0.062 0.000 2.379 367 V HA -0.061 4.059 4.120 -0.000 0.000 0.243 367 V C 2.857 178.901 176.094 -0.083 0.000 1.035 367 V CA 1.959 64.223 62.300 -0.059 0.000 1.035 367 V CB -0.767 31.027 31.823 -0.048 0.000 0.673 367 V HN 0.699 nan 8.190 nan 0.000 0.457 368 T N -3.716 110.782 114.554 -0.093 0.000 3.000 368 T HA 0.371 4.721 4.350 -0.000 0.000 0.248 368 T C 1.567 176.205 174.700 -0.103 0.000 1.034 368 T CA 1.201 63.255 62.100 -0.078 0.000 1.060 368 T CB 1.006 69.849 68.868 -0.043 0.000 0.983 368 T HN 0.954 nan 8.240 nan 0.000 0.482 369 G N 1.051 109.746 108.800 -0.174 0.000 2.194 369 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 369 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 369 G C -0.029 174.876 174.900 0.008 0.000 0.987 369 G CA 0.055 45.010 45.100 -0.241 0.000 0.635 369 G HN 0.699 nan 8.290 nan 0.000 0.520 370 Q N 0.312 120.150 119.800 0.063 0.000 2.396 370 Q HA 0.673 5.013 4.340 -0.000 0.000 0.221 370 Q C 0.062 176.225 176.000 0.273 0.000 1.025 370 Q CA 0.336 56.231 55.803 0.153 0.000 0.946 370 Q CB 1.012 29.816 28.738 0.110 0.000 1.224 370 Q HN 0.318 nan 8.270 nan 0.000 0.539 371 S N -0.733 115.154 115.700 0.312 0.000 2.671 371 S HA 0.262 4.732 4.470 -0.000 0.000 0.299 371 S C -1.260 173.655 174.600 0.526 0.000 1.116 371 S CA -0.873 57.618 58.200 0.486 0.000 0.912 371 S CB 0.776 64.231 63.200 0.425 0.000 1.130 371 S HN 0.645 nan 8.310 nan 0.000 0.501 372 W N 5.392 126.972 121.300 0.467 0.000 2.589 372 W HA -0.026 4.633 4.660 -0.000 0.000 0.350 372 W C -2.445 174.172 176.519 0.163 0.000 1.201 372 W CA -0.618 56.896 57.345 0.281 0.000 1.225 372 W CB 0.050 29.544 29.460 0.057 0.000 1.226 372 W HN 0.338 nan 8.180 nan 0.000 0.578 373 P HA -0.109 nan 4.420 nan 0.000 0.269 373 P C 0.319 177.416 177.300 -0.337 0.000 1.209 373 P CA 0.429 63.428 63.100 -0.169 0.000 0.776 373 P CB 1.051 32.691 31.700 -0.100 0.000 0.876 374 E N 2.439 122.540 120.200 -0.165 0.000 2.118 374 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 374 E C 1.881 178.361 176.600 -0.200 0.000 0.992 374 E CA 2.227 58.538 56.400 -0.147 0.000 0.804 374 E CB -0.759 28.901 29.700 -0.066 0.000 0.741 374 E HN 0.496 nan 8.360 nan 0.000 0.458 375 S N -0.192 115.399 115.700 -0.182 0.000 2.382 375 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 375 S C 2.107 176.502 174.600 -0.342 0.000 1.027 375 S CA 1.220 59.329 58.200 -0.151 0.000 0.991 375 S CB -0.543 62.658 63.200 0.001 0.000 0.823 375 S HN 0.324 nan 8.310 nan 0.000 0.469 376 L N 0.521 121.386 121.223 -0.596 0.000 2.179 376 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 376 L C 2.527 178.989 176.870 -0.680 0.000 1.096 376 L CA 0.749 55.036 54.840 -0.922 0.000 0.779 376 L CB -0.468 40.621 42.059 -1.616 0.000 0.922 376 L HN 0.307 nan 8.230 nan 0.000 0.443 377 I N -0.341 119.903 120.570 -0.542 0.000 2.163 377 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 377 I C 2.753 178.788 176.117 -0.136 0.000 1.085 377 I CA 1.406 62.611 61.300 -0.160 0.000 1.347 377 I CB -0.320 37.638 38.000 -0.071 0.000 1.044 377 I HN 0.235 nan 8.210 nan 0.000 0.408 378 R N 0.662 121.057 120.500 -0.176 0.000 2.073 378 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 378 R C 2.358 178.548 176.300 -0.183 0.000 1.134 378 R CA 1.475 57.493 56.100 -0.137 0.000 0.952 378 R CB -0.399 29.832 30.300 -0.115 0.000 0.850 378 R HN 0.339 nan 8.270 nan 0.000 0.433 379 K N 0.587 120.808 120.400 -0.298 0.000 2.057 379 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 379 K C 1.932 178.296 176.600 -0.393 0.000 1.049 379 K CA 1.987 58.039 56.287 -0.391 0.000 0.931 379 K CB 0.024 32.127 32.500 -0.660 0.000 0.714 379 K HN 0.293 nan 8.250 nan 0.000 0.440 380 T N -4.373 109.985 114.554 -0.327 0.000 3.037 380 T HA 0.217 4.567 4.350 -0.000 0.000 0.252 380 T C 1.411 175.905 174.700 -0.342 0.000 1.073 380 T CA 0.643 62.561 62.100 -0.303 0.000 1.091 380 T CB 0.429 69.126 68.868 -0.285 0.000 0.935 380 T HN 0.400 nan 8.240 nan 0.000 0.488 381 G N 0.751 109.466 108.800 -0.141 0.000 2.179 381 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 381 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 381 G C -0.259 174.727 174.900 0.143 0.000 0.977 381 G CA 0.186 45.271 45.100 -0.025 0.000 0.641 381 G HN 0.588 nan 8.290 nan 0.000 0.533 382 Y N 2.060 122.444 120.300 0.140 0.000 2.316 382 Y HA 0.577 5.127 4.550 -0.000 0.000 0.331 382 Y C 1.234 177.268 175.900 0.224 0.000 1.083 382 Y CA -0.819 57.354 58.100 0.121 0.000 1.206 382 Y CB 0.976 39.473 38.460 0.062 0.000 1.195 382 Y HN 0.316 nan 8.280 nan 0.000 0.497 383 T N -0.407 114.292 114.554 0.242 0.000 2.944 383 T HA 0.287 4.637 4.350 -0.000 0.000 0.284 383 T C 0.900 175.602 174.700 0.003 0.000 1.010 383 T CA -0.856 61.355 62.100 0.184 0.000 1.025 383 T CB 1.238 70.163 68.868 0.095 0.000 1.079 383 T HN 0.449 nan 8.240 nan 0.000 0.516 384 L N 0.585 121.812 121.223 0.007 0.000 2.187 384 L HA 0.030 4.370 4.340 -0.000 0.000 0.213 384 L C 2.471 179.219 176.870 -0.204 0.000 1.100 384 L CA 1.925 56.643 54.840 -0.204 0.000 0.765 384 L CB -1.173 40.793 42.059 -0.155 0.000 0.904 384 L HN 0.946 nan 8.230 nan 0.000 0.437 385 E N -0.675 119.461 120.200 -0.108 0.000 2.072 385 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 385 E C 2.285 178.817 176.600 -0.113 0.000 0.985 385 E CA 1.466 57.809 56.400 -0.094 0.000 0.801 385 E CB -0.297 29.375 29.700 -0.046 0.000 0.750 385 E HN 0.610 nan 8.360 nan 0.000 0.452 386 S N -0.418 115.213 115.700 -0.115 0.000 2.453 386 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 386 S C 1.876 176.329 174.600 -0.246 0.000 1.005 386 S CA 0.690 58.804 58.200 -0.142 0.000 0.949 386 S CB -0.302 62.838 63.200 -0.101 0.000 0.774 386 S HN 0.323 nan 8.310 nan 0.000 0.510 387 L N 0.559 121.594 121.223 -0.314 0.000 2.509 387 L HA 0.227 4.567 4.340 -0.000 0.000 0.222 387 L C 2.565 179.253 176.870 -0.303 0.000 1.123 387 L CA 0.363 54.963 54.840 -0.400 0.000 0.856 387 L CB -0.344 41.381 42.059 -0.557 0.000 0.985 387 L HN 0.296 nan 8.230 nan 0.000 0.456 388 K N 1.190 121.453 120.400 -0.228 0.000 2.034 388 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 388 K C -0.520 176.005 176.600 -0.124 0.000 1.051 388 K CA 1.985 58.175 56.287 -0.161 0.000 0.931 388 K CB -0.746 31.684 32.500 -0.117 0.000 0.715 388 K HN 0.148 nan 8.250 nan 0.000 0.446 389 P HA -0.183 nan 4.420 nan 0.000 0.214 389 P C 1.524 178.762 177.300 -0.103 0.000 1.163 389 P CA 1.209 64.292 63.100 -0.029 0.000 0.883 389 P CB -0.074 31.662 31.700 0.058 0.000 0.788 390 C N -1.364 117.710 119.300 -0.376 0.000 2.440 390 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 390 C C 2.478 177.275 174.990 -0.322 0.000 1.295 390 C CA 0.397 58.944 59.018 -0.785 0.000 1.738 390 C CB -2.009 25.105 27.740 -1.044 0.000 1.987 390 C HN 0.082 nan 8.230 nan 0.000 0.492 391 L N 0.757 121.848 121.223 -0.220 0.000 2.083 391 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 391 L C 2.380 179.254 176.870 0.007 0.000 1.083 391 L CA 1.976 56.759 54.840 -0.095 0.000 0.752 391 L CB -0.693 41.296 42.059 -0.117 0.000 0.899 391 L HN 0.258 nan 8.230 nan 0.000 0.433 392 M N -1.274 118.323 119.600 -0.004 0.000 2.132 392 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 392 M C 1.919 178.269 176.300 0.083 0.000 1.065 392 M CA 1.381 56.717 55.300 0.060 0.000 1.122 392 M CB -1.284 31.333 32.600 0.029 0.000 1.365 392 M HN 0.220 nan 8.290 nan 0.000 0.411 393 D N 0.249 120.676 120.400 0.045 0.000 2.117 393 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 393 D C 2.111 178.520 176.300 0.183 0.000 0.982 393 D CA 0.920 54.957 54.000 0.061 0.000 0.828 393 D CB -0.148 40.636 40.800 -0.026 0.000 0.967 393 D HN 0.160 nan 8.370 nan 0.000 0.464 394 L N 0.701 122.046 121.223 0.204 0.000 2.046 394 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 394 L C 2.264 179.282 176.870 0.247 0.000 1.077 394 L CA 1.726 56.698 54.840 0.220 0.000 0.747 394 L CB -0.752 41.361 42.059 0.089 0.000 0.896 394 L HN 0.207 nan 8.230 nan 0.000 0.432 395 H N -1.808 117.339 119.070 0.128 0.000 2.387 395 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 395 H C 2.154 177.570 175.328 0.147 0.000 1.099 395 H CA 1.489 57.637 56.048 0.166 0.000 1.315 395 H CB 0.479 30.307 29.762 0.110 0.000 1.380 395 H HN 0.363 nan 8.280 nan 0.000 0.513 396 Q N 0.050 119.903 119.800 0.089 0.000 2.046 396 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 396 Q C 2.378 178.416 176.000 0.063 0.000 0.975 396 Q CA 2.267 58.068 55.803 -0.004 0.000 0.836 396 Q CB -0.303 28.450 28.738 0.024 0.000 0.896 396 Q HN 0.352 nan 8.270 nan 0.000 0.428 397 T N -0.027 114.617 114.554 0.150 0.000 2.720 397 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 397 T C 1.255 176.059 174.700 0.174 0.000 1.037 397 T CA 1.440 63.643 62.100 0.171 0.000 1.144 397 T CB -0.524 68.470 68.868 0.211 0.000 0.864 397 T HN 0.340 nan 8.240 nan 0.000 0.444 398 Y N 1.709 122.025 120.300 0.026 0.000 2.163 398 Y HA 0.016 4.566 4.550 -0.000 0.000 0.288 398 Y C 2.015 177.951 175.900 0.059 0.000 1.136 398 Y CA 0.675 58.800 58.100 0.041 0.000 1.147 398 Y CB -0.892 37.630 38.460 0.103 0.000 0.987 398 Y HN 0.151 nan 8.280 nan 0.000 0.509 399 L N -0.104 121.099 121.223 -0.033 0.000 2.131 399 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 399 L C 2.100 178.939 176.870 -0.052 0.000 1.092 399 L CA 1.681 56.425 54.840 -0.160 0.000 0.759 399 L CB -0.347 41.569 42.059 -0.238 0.000 0.903 399 L HN 0.080 nan 8.230 nan 0.000 0.435 400 K N -0.704 119.706 120.400 0.018 0.000 2.393 400 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 400 K C 2.090 178.755 176.600 0.108 0.000 1.026 400 K CA 0.477 56.793 56.287 0.047 0.000 1.064 400 K CB 0.146 32.674 32.500 0.048 0.000 0.833 400 K HN 0.181 nan 8.250 nan 0.000 0.521 401 A N 2.617 125.525 122.820 0.147 0.000 1.915 401 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 401 A C -0.585 177.112 177.584 0.187 0.000 1.198 401 A CA 1.578 53.730 52.037 0.193 0.000 0.647 401 A CB -1.462 17.697 19.000 0.265 0.000 0.825 401 A HN 0.153 nan 8.150 nan 0.000 0.456 402 P HA -0.096 nan 4.420 nan 0.000 0.222 402 P C 1.050 178.412 177.300 0.103 0.000 1.147 402 P CA 0.988 64.159 63.100 0.118 0.000 0.790 402 P CB 0.100 31.848 31.700 0.080 0.000 0.780 403 Q N -2.263 117.595 119.800 0.097 0.000 2.198 403 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 403 Q C 0.245 176.288 176.000 0.073 0.000 0.848 403 Q CA -0.027 55.818 55.803 0.068 0.000 0.974 403 Q CB -0.369 28.389 28.738 0.032 0.000 1.115 403 Q HN 0.434 nan 8.270 nan 0.000 0.494 404 H N -0.142 118.957 119.070 0.048 0.000 2.652 404 H HA 0.216 4.772 4.556 -0.000 0.000 0.349 404 H C 0.769 176.125 175.328 0.046 0.000 1.099 404 H CA 0.590 56.666 56.048 0.046 0.000 1.417 404 H CB 1.362 31.155 29.762 0.051 0.000 1.457 404 H HN 0.117 nan 8.280 nan 0.000 0.568 405 A N 4.435 127.283 122.820 0.047 0.000 1.972 405 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 405 A C 0.925 178.667 177.584 0.264 0.000 1.169 405 A CA 0.920 53.033 52.037 0.127 0.000 0.635 405 A CB -0.038 18.982 19.000 0.033 0.000 0.810 405 A HN 0.662 nan 8.150 nan 0.000 0.446 406 Q N 0.038 120.161 119.800 0.539 0.000 2.322 406 Q HA 0.383 4.723 4.340 -0.000 0.000 0.256 406 Q C 0.239 176.309 176.000 0.117 0.000 0.960 406 Q CA 0.033 55.972 55.803 0.226 0.000 0.934 406 Q CB 1.340 30.139 28.738 0.101 0.000 1.200 406 Q HN 0.362 nan 8.270 nan 0.000 0.435 407 Q N 0.610 120.476 119.800 0.110 0.000 2.189 407 Q HA 0.176 4.516 4.340 -0.000 0.000 0.223 407 Q C 0.810 176.872 176.000 0.104 0.000 0.828 407 Q CA 0.082 55.949 55.803 0.107 0.000 0.967 407 Q CB 0.838 29.643 28.738 0.111 0.000 1.139 407 Q HN 0.546 nan 8.270 nan 0.000 0.497 408 S N 1.214 116.967 115.700 0.089 0.000 2.387 408 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 408 S C 1.923 176.597 174.600 0.125 0.000 1.035 408 S CA 1.046 59.301 58.200 0.091 0.000 1.014 408 S CB -0.099 63.145 63.200 0.073 0.000 0.836 408 S HN 0.357 nan 8.310 nan 0.000 0.466 409 I N 0.830 121.483 120.570 0.138 0.000 2.252 409 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 409 I C 2.676 179.039 176.117 0.410 0.000 1.102 409 I CA 1.081 62.531 61.300 0.251 0.000 1.385 409 I CB -0.286 37.792 38.000 0.130 0.000 1.064 409 I HN 0.169 nan 8.210 nan 0.000 0.414 410 R N 0.501 121.211 120.500 0.349 0.000 2.081 410 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 410 R C 2.257 178.660 176.300 0.173 0.000 1.131 410 R CA 1.118 57.405 56.100 0.312 0.000 0.960 410 R CB -0.207 30.246 30.300 0.254 0.000 0.856 410 R HN 0.317 nan 8.270 nan 0.000 0.436 411 E N 0.833 121.120 120.200 0.147 0.000 2.077 411 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 411 E C 1.800 178.454 176.600 0.090 0.000 0.989 411 E CA 1.107 57.565 56.400 0.096 0.000 0.800 411 E CB -0.129 29.619 29.700 0.079 0.000 0.746 411 E HN 0.286 nan 8.360 nan 0.000 0.452 412 K N 0.014 120.489 120.400 0.124 0.000 2.057 412 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 412 K C 1.421 178.025 176.600 0.008 0.000 1.049 412 K CA 1.157 57.489 56.287 0.074 0.000 0.931 412 K CB -0.178 32.379 32.500 0.095 0.000 0.714 412 K HN 0.091 nan 8.250 nan 0.000 0.440 413 Y N 0.892 121.201 120.300 0.016 0.000 2.477 413 Y HA 0.098 4.648 4.550 -0.000 0.000 0.303 413 Y C 1.306 177.162 175.900 -0.074 0.000 1.202 413 Y CA 0.400 58.456 58.100 -0.074 0.000 1.282 413 Y CB 0.364 38.591 38.460 -0.389 0.000 1.071 413 Y HN 0.023 nan 8.280 nan 0.000 0.510 414 K N -0.335 120.092 120.400 0.045 0.000 2.356 414 K HA 0.030 4.350 4.320 -0.000 0.000 0.195 414 K C 0.150 176.757 176.600 0.012 0.000 1.037 414 K CA -0.029 56.270 56.287 0.018 0.000 1.014 414 K CB 0.095 32.607 32.500 0.019 0.000 0.815 414 K HN 0.189 nan 8.250 nan 0.000 0.507 415 N N 0.695 119.399 118.700 0.007 0.000 2.416 415 N HA -0.023 4.717 4.740 -0.000 0.000 0.246 415 N C 0.729 176.183 175.510 -0.093 0.000 1.260 415 N CA 0.213 53.235 53.050 -0.046 0.000 0.897 415 N CB 0.820 39.258 38.487 -0.081 0.000 1.110 415 N HN -0.164 nan 8.380 nan 0.000 0.439 416 S N 0.929 116.558 115.700 -0.119 0.000 2.383 416 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 416 S C 1.506 175.914 174.600 -0.320 0.000 1.030 416 S CA 1.294 59.402 58.200 -0.153 0.000 1.002 416 S CB -0.173 62.961 63.200 -0.110 0.000 0.829 416 S HN 0.682 nan 8.310 nan 0.000 0.467 417 K N 0.031 120.198 120.400 -0.390 0.000 2.281 417 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 417 K C 0.503 176.605 176.600 -0.830 0.000 1.046 417 K CA 1.394 57.321 56.287 -0.601 0.000 0.938 417 K CB -0.341 31.758 32.500 -0.669 0.000 0.737 417 K HN 0.382 nan 8.250 nan 0.000 0.458 418 Y N 0.606 120.673 120.300 -0.390 0.000 2.636 418 Y HA 0.198 4.748 4.550 -0.000 0.000 0.260 418 Y C -0.313 175.488 175.900 -0.164 0.000 1.177 418 Y CA -0.852 57.081 58.100 -0.278 0.000 1.209 418 Y CB -0.263 38.073 38.460 -0.207 0.000 1.166 418 Y HN 0.159 nan 8.280 nan 0.000 0.531 419 H N -1.474 117.638 119.070 0.070 0.000 2.861 419 H HA -0.195 4.361 4.556 -0.000 0.000 0.289 419 H C 1.700 177.054 175.328 0.043 0.000 1.176 419 H CA 0.778 56.852 56.048 0.043 0.000 1.146 419 H CB -1.674 28.115 29.762 0.046 0.000 1.330 419 H HN 0.576 nan 8.280 nan 0.000 0.379 420 G N 0.024 108.879 108.800 0.092 0.000 2.321 420 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.287 420 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.287 420 G C 1.303 176.225 174.900 0.037 0.000 1.018 420 G CA 1.609 46.741 45.100 0.054 0.000 0.855 420 G HN 1.008 nan 8.290 nan 0.000 0.507 421 V N -1.643 118.308 119.914 0.062 0.000 2.688 421 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 421 V C 2.673 178.662 176.094 -0.175 0.000 1.084 421 V CA 2.592 64.892 62.300 -0.000 0.000 1.103 421 V CB -0.704 31.151 31.823 0.054 0.000 0.688 421 V HN 1.231 nan 8.190 nan 0.000 0.480 422 S N 0.122 115.594 115.700 -0.380 0.000 2.555 422 S HA 0.112 4.582 4.470 -0.000 0.000 0.230 422 S C 1.611 176.128 174.600 -0.138 0.000 0.978 422 S CA 1.217 59.050 58.200 -0.612 0.000 0.934 422 S CB -0.634 62.108 63.200 -0.763 0.000 0.766 422 S HN 0.636 nan 8.310 nan 0.000 0.533 423 L N 0.529 121.718 121.223 -0.057 0.000 2.607 423 L HA 0.386 4.725 4.340 -0.000 0.000 0.228 423 L C 0.450 177.339 176.870 0.032 0.000 1.123 423 L CA -0.134 54.710 54.840 0.006 0.000 0.890 423 L CB -0.127 41.937 42.059 0.008 0.000 1.103 423 L HN 0.261 nan 8.230 nan 0.000 0.468 424 L N 0.459 121.714 121.223 0.053 0.000 2.439 424 L HA 0.050 4.390 4.340 -0.000 0.000 0.269 424 L C 0.263 177.185 176.870 0.086 0.000 1.179 424 L CA 0.123 55.011 54.840 0.080 0.000 0.828 424 L CB 0.358 42.487 42.059 0.117 0.000 1.106 424 L HN 0.201 nan 8.230 nan 0.000 0.467 425 N N 2.658 121.381 118.700 0.039 0.000 2.488 425 N HA 0.249 4.989 4.740 -0.000 0.000 0.274 425 N C -2.386 173.093 175.510 -0.051 0.000 1.111 425 N CA -1.312 51.727 53.050 -0.019 0.000 0.974 425 N CB 0.846 39.323 38.487 -0.016 0.000 1.089 425 N HN 0.369 nan 8.380 nan 0.000 0.465 426 P HA 0.151 nan 4.420 nan 0.000 0.274 426 P C -2.498 174.789 177.300 -0.022 0.000 1.231 426 P CA -0.988 61.911 63.100 -0.335 0.000 0.790 426 P CB 0.170 31.383 31.700 -0.812 0.000 0.951 427 P HA 0.043 nan 4.420 nan 0.000 0.271 427 P C 0.541 177.973 177.300 0.221 0.000 1.216 427 P CA 0.064 63.250 63.100 0.144 0.000 0.776 427 P CB 1.121 32.942 31.700 0.201 0.000 0.881 428 E N 1.188 121.475 120.200 0.146 0.000 2.110 428 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 428 E C 0.181 176.921 176.600 0.235 0.000 0.988 428 E CA 0.988 57.475 56.400 0.144 0.000 0.804 428 E CB 0.251 30.000 29.700 0.081 0.000 0.745 428 E HN 0.481 nan 8.360 nan 0.000 0.458 429 T N -1.360 113.320 114.554 0.211 0.000 2.916 429 T HA 0.331 4.681 4.350 -0.000 0.000 0.305 429 T C 0.340 175.098 174.700 0.098 0.000 1.119 429 T CA -0.757 61.454 62.100 0.184 0.000 1.008 429 T CB 1.272 70.217 68.868 0.128 0.000 1.129 429 T HN 0.077 nan 8.240 nan 0.000 0.480 430 L N 2.981 124.163 121.223 -0.069 0.000 2.558 430 L HA 0.240 4.580 4.340 -0.000 0.000 0.225 430 L C 1.200 177.939 176.870 -0.218 0.000 1.128 430 L CA 0.279 54.964 54.840 -0.258 0.000 0.868 430 L CB -0.578 41.299 42.059 -0.303 0.000 1.006 430 L HN 0.892 nan 8.230 nan 0.000 0.454 431 N N 1.032 119.702 118.700 -0.049 0.000 2.707 431 N HA -0.216 4.524 4.740 -0.000 0.000 0.253 431 N C -0.255 175.221 175.510 -0.056 0.000 0.998 431 N CA 0.367 53.409 53.050 -0.013 0.000 0.751 431 N CB -1.022 37.498 38.487 0.056 0.000 0.920 431 N HN 0.285 nan 8.380 nan 0.000 0.539 432 L N 0.000 121.180 121.223 -0.072 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 432 L CB 0.000 41.999 42.059 -0.101 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502