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 1bpl_1_B DATA FIRST_RESID 193 DATA SEQUENCE YDYLMYADID YDHPDVAAEI KRWGTWYANE LQLDGFRLDA VKHIKFSFLR DATA SEQUENCE DWVNHVREKT GKEMFTVAEY WQNDLGALEN YLNKTNFNHS VFDVPLHYQF DATA SEQUENCE HAASTQGGGY DMRKLLNSTV VSKHPLKAVT FVDNHDTQPG QSLESTVQTW DATA SEQUENCE FKPLAYAFIL TRESGYPQVF YGDMYGTKGD SQREIPALKH KIEPILKARK DATA SEQUENCE QYAYGAQHDY FDHHDIVGWT REGDSSVANS GLAALITDGP GGAKRMYVGR DATA SEQUENCE QNAGETWHDI TGNRSEPVVI NSEGWGEFHV NGGSVSIYVQ 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 193 Y HA 0.000 nan 4.550 nan 0.000 0.201 193 Y C 0.000 175.798 175.900 -0.171 0.000 1.272 193 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 193 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 194 D N 0.249 120.670 120.400 0.036 0.000 2.219 194 D HA -0.161 4.476 4.640 -0.005 0.000 0.205 194 D C 1.990 178.153 176.300 -0.228 0.000 0.970 194 D CA 1.875 55.864 54.000 -0.018 0.000 0.851 194 D CB -0.256 40.595 40.800 0.084 0.000 0.943 194 D HN 0.615 nan 8.370 nan 0.000 0.488 195 Y N 0.100 120.107 120.300 -0.490 0.000 2.315 195 Y HA -0.062 4.485 4.550 -0.005 0.000 0.288 195 Y C 1.758 177.197 175.900 -0.768 0.000 1.154 195 Y CA 0.627 58.007 58.100 -1.202 0.000 1.229 195 Y CB -1.012 36.992 38.460 -0.761 0.000 0.980 195 Y HN -0.044 nan 8.280 nan 0.000 0.540 196 L N 0.141 120.706 121.223 -1.096 0.000 2.353 196 L HA -0.157 4.179 4.340 -0.005 0.000 0.220 196 L C 1.881 178.549 176.870 -0.337 0.000 1.133 196 L CA 1.314 55.717 54.840 -0.728 0.000 0.798 196 L CB -0.450 41.246 42.059 -0.605 0.000 0.922 196 L HN 0.427 nan 8.230 nan 0.000 0.445 197 M N -2.032 117.430 119.600 -0.230 0.000 2.428 197 M HA 0.092 4.569 4.480 -0.005 0.000 0.239 197 M C -0.175 176.204 176.300 0.131 0.000 1.121 197 M CA -0.066 55.212 55.300 -0.037 0.000 1.019 197 M CB 0.149 32.751 32.600 0.004 0.000 1.485 197 M HN -0.069 nan 8.290 nan 0.000 0.484 198 Y N 1.533 121.797 120.300 -0.059 0.000 2.330 198 Y HA 0.475 5.022 4.550 -0.005 0.000 0.341 198 Y C 0.592 176.454 175.900 -0.063 0.000 1.278 198 Y CA -1.812 56.260 58.100 -0.047 0.000 1.453 198 Y CB 0.182 38.634 38.460 -0.014 0.000 1.342 198 Y HN 0.045 nan 8.280 nan 0.000 0.590 199 A N 1.581 124.454 122.820 0.088 0.000 2.355 199 A HA 0.436 4.753 4.320 -0.005 0.000 0.317 199 A C -0.917 176.650 177.584 -0.028 0.000 1.094 199 A CA -0.892 51.144 52.037 -0.001 0.000 0.764 199 A CB 0.544 19.515 19.000 -0.048 0.000 1.230 199 A HN 0.669 nan 8.150 nan 0.000 0.448 200 D N 2.612 122.988 120.400 -0.041 0.000 2.325 200 D HA 0.239 4.876 4.640 -0.005 0.000 0.251 200 D C 0.285 176.508 176.300 -0.127 0.000 1.196 200 D CA 0.390 54.355 54.000 -0.059 0.000 0.866 200 D CB 0.968 41.744 40.800 -0.040 0.000 1.101 200 D HN 0.456 nan 8.370 nan 0.000 0.476 201 I N 1.792 122.249 120.570 -0.188 0.000 2.752 201 I HA -0.141 4.026 4.170 -0.005 0.000 0.289 201 I C 0.868 176.700 176.117 -0.476 0.000 1.197 201 I CA 0.450 61.522 61.300 -0.379 0.000 1.432 201 I CB 0.288 37.989 38.000 -0.497 0.000 1.359 201 I HN 0.185 nan 8.210 nan 0.000 0.571 202 D N 6.059 126.174 120.400 -0.475 0.000 2.359 202 D HA 0.141 4.778 4.640 -0.005 0.000 0.230 202 D C 0.083 176.088 176.300 -0.490 0.000 1.118 202 D CA -0.205 53.588 54.000 -0.345 0.000 0.844 202 D CB 0.576 41.280 40.800 -0.160 0.000 1.059 202 D HN 0.266 nan 8.370 nan 0.000 0.493 203 Y N 1.492 121.696 120.300 -0.159 0.000 2.490 203 Y HA 0.087 4.634 4.550 -0.005 0.000 0.281 203 Y C 1.408 177.244 175.900 -0.107 0.000 1.174 203 Y CA -0.024 57.922 58.100 -0.256 0.000 1.295 203 Y CB 0.376 38.575 38.460 -0.436 0.000 1.062 203 Y HN 0.397 nan 8.280 nan 0.000 0.522 204 D N -1.654 118.768 120.400 0.036 0.000 2.348 204 D HA -0.088 4.549 4.640 -0.005 0.000 0.211 204 D C 0.471 176.786 176.300 0.026 0.000 0.998 204 D CA 0.631 54.655 54.000 0.039 0.000 0.873 204 D CB -0.101 40.707 40.800 0.013 0.000 0.925 204 D HN 0.220 nan 8.370 nan 0.000 0.524 205 H N 2.200 121.229 119.070 -0.067 0.000 2.864 205 H HA 0.065 4.618 4.556 -0.005 0.000 0.281 205 H C -1.412 173.894 175.328 -0.036 0.000 1.093 205 H CA -1.682 54.328 56.048 -0.064 0.000 1.453 205 H CB 1.574 31.270 29.762 -0.110 0.000 1.462 205 H HN -0.089 nan 8.280 nan 0.000 0.480 206 P HA -0.211 nan 4.420 nan 0.000 0.218 206 P C 0.735 178.139 177.300 0.174 0.000 1.152 206 P CA 1.255 64.426 63.100 0.119 0.000 0.857 206 P CB 0.600 32.327 31.700 0.045 0.000 0.787 207 D N -0.640 119.930 120.400 0.284 0.000 2.183 207 D HA -0.062 4.575 4.640 -0.005 0.000 0.203 207 D C 2.138 178.465 176.300 0.045 0.000 0.969 207 D CA 0.713 54.799 54.000 0.144 0.000 0.842 207 D CB -0.580 40.284 40.800 0.107 0.000 0.957 207 D HN 0.091 nan 8.370 nan 0.000 0.484 208 V N 1.545 121.455 119.914 -0.008 0.000 2.379 208 V HA -0.153 3.963 4.120 -0.005 0.000 0.245 208 V C 2.580 178.684 176.094 0.016 0.000 1.044 208 V CA 1.650 63.880 62.300 -0.116 0.000 1.036 208 V CB -0.731 30.910 31.823 -0.304 0.000 0.664 208 V HN 0.158 nan 8.190 nan 0.000 0.453 209 A N 0.128 123.000 122.820 0.087 0.000 1.898 209 A HA -0.077 4.240 4.320 -0.005 0.000 0.216 209 A C 2.404 180.181 177.584 0.321 0.000 1.181 209 A CA 2.024 54.197 52.037 0.228 0.000 0.620 209 A CB -0.755 18.399 19.000 0.257 0.000 0.819 209 A HN 0.548 nan 8.150 nan 0.000 0.442 210 A N -0.356 122.581 122.820 0.195 0.000 1.930 210 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 210 A C 1.979 179.654 177.584 0.152 0.000 1.175 210 A CA 2.093 54.216 52.037 0.144 0.000 0.627 210 A CB -0.421 18.645 19.000 0.110 0.000 0.815 210 A HN 0.531 nan 8.150 nan 0.000 0.443 211 E N 0.368 120.656 120.200 0.147 0.000 2.047 211 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 211 E C 1.731 178.496 176.600 0.275 0.000 0.987 211 E CA 1.345 57.837 56.400 0.152 0.000 0.799 211 E CB -0.299 29.439 29.700 0.063 0.000 0.752 211 E HN 0.422 nan 8.360 nan 0.000 0.449 212 I N 1.054 121.833 120.570 0.347 0.000 2.286 212 I HA -0.221 3.946 4.170 -0.005 0.000 0.248 212 I C 2.143 178.724 176.117 0.773 0.000 1.115 212 I CA 1.347 62.986 61.300 0.564 0.000 1.392 212 I CB -0.965 37.385 38.000 0.583 0.000 1.065 212 I HN 0.180 nan 8.210 nan 0.000 0.418 213 K N 0.164 120.897 120.400 0.555 0.000 2.026 213 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 213 K C 2.303 178.946 176.600 0.070 0.000 1.048 213 K CA 1.185 57.540 56.287 0.113 0.000 0.929 213 K CB -0.163 32.108 32.500 -0.380 0.000 0.713 213 K HN 0.193 nan 8.250 nan 0.000 0.439 214 R N 0.150 120.757 120.500 0.177 0.000 2.073 214 R HA -0.186 4.151 4.340 -0.005 0.000 0.234 214 R C 2.146 178.631 176.300 0.309 0.000 1.134 214 R CA 1.759 57.999 56.100 0.233 0.000 0.952 214 R CB -0.379 30.039 30.300 0.198 0.000 0.850 214 R HN 0.362 nan 8.270 nan 0.000 0.433 215 W N 1.109 122.545 121.300 0.227 0.000 2.335 215 W HA -0.114 4.543 4.660 -0.005 0.000 0.311 215 W C 1.867 178.646 176.519 0.433 0.000 1.213 215 W CA 2.100 59.614 57.345 0.281 0.000 1.274 215 W CB -0.914 28.654 29.460 0.181 0.000 1.148 215 W HN 0.207 nan 8.180 nan 0.000 0.498 216 G N -0.277 108.691 108.800 0.281 0.000 2.505 216 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.220 216 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.220 216 G C 1.408 176.216 174.900 -0.153 0.000 1.145 216 G CA 1.972 47.061 45.100 -0.018 0.000 0.761 216 G HN 0.356 nan 8.290 nan 0.000 0.571 217 T N -0.756 113.779 114.554 -0.032 0.000 2.857 217 T HA -0.101 4.246 4.350 -0.005 0.000 0.266 217 T C 1.810 176.528 174.700 0.031 0.000 1.048 217 T CA 1.125 63.223 62.100 -0.004 0.000 1.139 217 T CB -0.221 68.673 68.868 0.043 0.000 0.874 217 T HN 0.558 nan 8.240 nan 0.000 0.455 218 W N 0.883 122.123 121.300 -0.099 0.000 2.355 218 W HA -0.185 4.474 4.660 -0.003 0.000 0.309 218 W C 2.064 178.530 176.519 -0.089 0.000 1.206 218 W CA 0.797 58.100 57.345 -0.070 0.000 1.284 218 W CB -0.503 28.945 29.460 -0.019 0.000 1.145 218 W HN 0.209 nan 8.180 nan 0.000 0.502 219 Y N 1.387 121.539 120.300 -0.246 0.000 2.128 219 Y HA -0.241 4.307 4.550 -0.004 0.000 0.284 219 Y C 2.362 178.100 175.900 -0.269 0.000 1.154 219 Y CA 2.546 60.427 58.100 -0.365 0.000 1.149 219 Y CB -1.280 36.761 38.460 -0.699 0.000 0.976 219 Y HN 0.027 nan 8.280 nan 0.000 0.505 220 A N 0.113 122.863 122.820 -0.116 0.000 1.908 220 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 220 A C 2.090 179.528 177.584 -0.243 0.000 1.181 220 A CA 2.146 54.092 52.037 -0.152 0.000 0.627 220 A CB -0.997 18.031 19.000 0.047 0.000 0.818 220 A HN 0.718 nan 8.150 nan 0.000 0.445 221 N N -1.252 117.298 118.700 -0.249 0.000 2.207 221 N HA -0.096 4.641 4.740 -0.005 0.000 0.182 221 N C 1.818 177.122 175.510 -0.343 0.000 1.020 221 N CA 1.011 53.908 53.050 -0.255 0.000 0.858 221 N CB -0.099 38.267 38.487 -0.201 0.000 0.991 221 N HN 0.519 nan 8.380 nan 0.000 0.427 222 E N 1.192 121.058 120.200 -0.557 0.000 2.077 222 E HA -0.035 4.312 4.350 -0.005 0.000 0.193 222 E C 1.418 177.800 176.600 -0.363 0.000 0.989 222 E CA 1.002 57.054 56.400 -0.581 0.000 0.800 222 E CB 0.044 29.091 29.700 -1.090 0.000 0.746 222 E HN 0.314 nan 8.360 nan 0.000 0.452 223 L N -0.416 120.590 121.223 -0.362 0.000 2.585 223 L HA 0.195 4.532 4.340 -0.005 0.000 0.226 223 L C 0.238 176.967 176.870 -0.234 0.000 1.113 223 L CA 0.115 54.794 54.840 -0.269 0.000 0.876 223 L CB 0.042 41.918 42.059 -0.305 0.000 1.072 223 L HN 0.108 nan 8.230 nan 0.000 0.468 224 Q N 0.827 120.482 119.800 -0.242 0.000 2.478 224 Q HA -0.173 4.164 4.340 -0.005 0.000 0.286 224 Q C -0.375 175.497 176.000 -0.213 0.000 1.299 224 Q CA 0.229 55.916 55.803 -0.194 0.000 0.826 224 Q CB -1.663 26.989 28.738 -0.143 0.000 1.199 224 Q HN 0.446 nan 8.270 nan 0.000 0.451 225 L N 0.110 121.157 121.223 -0.294 0.000 2.452 225 L HA 0.071 4.407 4.340 -0.005 0.000 0.267 225 L C 1.344 178.026 176.870 -0.314 0.000 1.188 225 L CA 0.189 54.820 54.840 -0.348 0.000 0.821 225 L CB 0.341 42.072 42.059 -0.547 0.000 1.102 225 L HN 0.176 nan 8.230 nan 0.000 0.470 226 D N 0.997 121.235 120.400 -0.271 0.000 2.379 226 D HA 0.236 4.873 4.640 -0.005 0.000 0.208 226 D C 0.591 176.772 176.300 -0.198 0.000 1.065 226 D CA 0.389 54.277 54.000 -0.187 0.000 0.848 226 D CB 1.407 42.148 40.800 -0.099 0.000 0.949 226 D HN 0.722 nan 8.370 nan 0.000 0.509 227 G N -0.052 108.509 108.800 -0.398 0.000 2.320 227 G HA2 0.415 4.372 3.960 -0.005 0.000 0.296 227 G HA3 0.415 4.372 3.960 -0.005 0.000 0.296 227 G C -1.917 172.603 174.900 -0.633 0.000 1.306 227 G CA -0.886 44.002 45.100 -0.353 0.000 0.836 227 G HN -0.025 nan 8.290 nan 0.000 0.517 228 F N -0.540 119.520 119.950 0.183 0.000 2.629 228 F HA 0.823 5.348 4.527 -0.003 0.000 0.316 228 F C 0.188 176.089 175.800 0.168 0.000 1.081 228 F CA -1.043 57.082 58.000 0.209 0.000 0.954 228 F CB 2.390 41.569 39.000 0.297 0.000 1.337 228 F HN 0.396 nan 8.300 nan 0.000 0.474 229 R N 2.211 122.959 120.500 0.412 0.000 2.409 229 R HA 0.504 4.841 4.340 -0.005 0.000 0.313 229 R C -2.037 174.412 176.300 0.249 0.000 0.953 229 R CA -0.709 55.569 56.100 0.297 0.000 0.849 229 R CB 1.164 31.652 30.300 0.313 0.000 1.171 229 R HN 0.581 nan 8.270 nan 0.000 0.458 230 L N 3.989 125.303 121.223 0.151 0.000 2.265 230 L HA 0.286 4.623 4.340 -0.005 0.000 0.288 230 L C 0.151 177.078 176.870 0.095 0.000 1.058 230 L CA -0.187 54.685 54.840 0.053 0.000 0.809 230 L CB 1.024 43.048 42.059 -0.057 0.000 1.179 230 L HN 0.555 nan 8.230 nan 0.000 0.429 231 D N 3.023 123.462 120.400 0.066 0.000 2.256 231 D HA 0.512 5.149 4.640 -0.005 0.000 0.250 231 D C 0.633 176.960 176.300 0.045 0.000 1.093 231 D CA 0.214 54.256 54.000 0.069 0.000 0.882 231 D CB 1.056 41.891 40.800 0.058 0.000 1.185 231 D HN 0.814 nan 8.370 nan 0.000 0.437 232 A N 2.568 125.414 122.820 0.043 0.000 2.704 232 A HA -0.204 4.113 4.320 -0.005 0.000 0.299 232 A C 1.603 179.181 177.584 -0.009 0.000 1.507 232 A CA 1.028 53.081 52.037 0.026 0.000 0.776 232 A CB -2.400 16.664 19.000 0.107 0.000 1.027 232 A HN 1.151 nan 8.150 nan 0.000 0.475 233 V N -2.210 117.686 119.914 -0.030 0.000 2.982 233 V HA -0.216 3.901 4.120 -0.005 0.000 0.265 233 V C 1.937 178.034 176.094 0.006 0.000 1.122 233 V CA 2.660 64.972 62.300 0.020 0.000 1.143 233 V CB -0.774 31.061 31.823 0.020 0.000 0.726 233 V HN 0.709 nan 8.190 nan 0.000 0.507 234 K N -0.413 119.787 120.400 -0.333 0.000 2.211 234 K HA -0.137 4.180 4.320 -0.005 0.000 0.203 234 K C 1.707 178.114 176.600 -0.321 0.000 1.050 234 K CA 1.466 57.423 56.287 -0.550 0.000 0.945 234 K CB -0.135 31.772 32.500 -0.988 0.000 0.732 234 K HN 0.711 nan 8.250 nan 0.000 0.451 235 H N -0.567 118.536 119.070 0.055 0.000 2.549 235 H HA 0.242 4.795 4.556 -0.005 0.000 0.279 235 H C -0.126 175.267 175.328 0.108 0.000 1.018 235 H CA 0.035 56.120 56.048 0.062 0.000 1.175 235 H CB 0.242 30.025 29.762 0.035 0.000 1.485 235 H HN 0.094 nan 8.280 nan 0.000 0.543 236 I N 0.937 121.650 120.570 0.239 0.000 2.603 236 I HA 0.156 4.323 4.170 -0.005 0.000 0.300 236 I C 0.590 176.874 176.117 0.279 0.000 1.017 236 I CA -1.086 60.367 61.300 0.254 0.000 1.098 236 I CB 2.431 40.559 38.000 0.214 0.000 1.279 236 I HN -0.203 nan 8.210 nan 0.000 0.437 237 K N 3.877 124.410 120.400 0.222 0.000 2.437 237 K HA -0.004 4.313 4.320 -0.005 0.000 0.277 237 K C 0.434 177.240 176.600 0.344 0.000 1.073 237 K CA 0.034 56.428 56.287 0.178 0.000 1.105 237 K CB 0.337 32.956 32.500 0.198 0.000 0.881 237 K HN 0.397 nan 8.250 nan 0.000 0.475 238 F N 1.800 121.848 119.950 0.163 0.000 2.095 238 F HA -0.256 4.268 4.527 -0.005 0.000 0.298 238 F C 2.616 178.446 175.800 0.049 0.000 1.104 238 F CA 1.648 59.719 58.000 0.119 0.000 1.232 238 F CB -1.392 37.643 39.000 0.059 0.000 0.987 238 F HN 0.704 nan 8.300 nan 0.000 0.475 239 S N 0.147 116.000 115.700 0.257 0.000 2.382 239 S HA -0.261 4.206 4.470 -0.005 0.000 0.228 239 S C 2.037 176.724 174.600 0.145 0.000 1.027 239 S CA 1.009 59.302 58.200 0.155 0.000 0.991 239 S CB -1.574 61.707 63.200 0.135 0.000 0.823 239 S HN 0.279 nan 8.310 nan 0.000 0.469 240 F N 2.807 122.796 119.950 0.066 0.000 2.095 240 F HA 0.024 4.548 4.527 -0.005 0.000 0.298 240 F C 1.980 177.797 175.800 0.028 0.000 1.104 240 F CA 1.260 59.265 58.000 0.008 0.000 1.232 240 F CB -0.576 38.333 39.000 -0.151 0.000 0.987 240 F HN 0.146 nan 8.300 nan 0.000 0.475 241 L N 0.125 121.277 121.223 -0.117 0.000 2.042 241 L HA -0.248 4.089 4.340 -0.005 0.000 0.210 241 L C 2.815 179.651 176.870 -0.056 0.000 1.076 241 L CA 1.688 56.442 54.840 -0.144 0.000 0.749 241 L CB -0.845 41.273 42.059 0.097 0.000 0.893 241 L HN 0.155 nan 8.230 nan 0.000 0.432 242 R N 0.394 120.896 120.500 0.002 0.000 2.081 242 R HA -0.175 4.162 4.340 -0.005 0.000 0.235 242 R C 1.645 177.941 176.300 -0.007 0.000 1.131 242 R CA 1.951 58.062 56.100 0.020 0.000 0.960 242 R CB -0.251 30.040 30.300 -0.014 0.000 0.856 242 R HN 0.366 nan 8.270 nan 0.000 0.436 243 D N -0.734 119.629 120.400 -0.061 0.000 2.149 243 D HA -0.155 4.482 4.640 -0.005 0.000 0.201 243 D C 1.479 177.724 176.300 -0.091 0.000 0.972 243 D CA 0.874 54.839 54.000 -0.060 0.000 0.835 243 D CB -0.533 40.243 40.800 -0.040 0.000 0.966 243 D HN 0.329 nan 8.370 nan 0.000 0.476 244 W N 1.492 122.490 121.300 -0.503 0.000 2.355 244 W HA -0.209 4.447 4.660 -0.006 0.000 0.309 244 W C 2.044 178.436 176.519 -0.210 0.000 1.206 244 W CA 1.205 58.261 57.345 -0.481 0.000 1.284 244 W CB -0.226 28.716 29.460 -0.863 0.000 1.145 244 W HN -0.249 nan 8.180 nan 0.000 0.502 245 V N 1.614 121.604 119.914 0.128 0.000 2.407 245 V HA -0.356 3.761 4.120 -0.005 0.000 0.248 245 V C 2.116 178.177 176.094 -0.056 0.000 1.055 245 V CA 2.257 64.585 62.300 0.046 0.000 1.049 245 V CB -1.011 30.882 31.823 0.116 0.000 0.662 245 V HN 0.243 nan 8.190 nan 0.000 0.455 246 N N -0.374 118.310 118.700 -0.026 0.000 2.106 246 N HA -0.166 4.571 4.740 -0.005 0.000 0.188 246 N C 1.784 177.257 175.510 -0.062 0.000 1.029 246 N CA 1.800 54.834 53.050 -0.027 0.000 0.848 246 N CB -0.596 37.890 38.487 -0.001 0.000 1.007 246 N HN 0.715 nan 8.380 nan 0.000 0.423 247 H N 0.841 119.806 119.070 -0.175 0.000 2.265 247 H HA -0.059 4.494 4.556 -0.005 0.000 0.295 247 H C 1.857 177.035 175.328 -0.251 0.000 1.084 247 H CA 2.346 58.275 56.048 -0.199 0.000 1.261 247 H CB -0.328 29.291 29.762 -0.239 0.000 1.360 247 H HN -0.069 nan 8.280 nan 0.000 0.487 248 V N 1.001 120.727 119.914 -0.313 0.000 2.332 248 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 248 V C 2.553 178.516 176.094 -0.218 0.000 1.055 248 V CA 2.378 64.463 62.300 -0.359 0.000 1.038 248 V CB -0.564 30.885 31.823 -0.623 0.000 0.651 248 V HN 0.436 nan 8.190 nan 0.000 0.450 249 R N -0.192 120.216 120.500 -0.153 0.000 2.081 249 R HA -0.188 4.149 4.340 -0.005 0.000 0.235 249 R C 2.432 178.664 176.300 -0.113 0.000 1.131 249 R CA 1.700 57.748 56.100 -0.087 0.000 0.960 249 R CB -0.347 29.926 30.300 -0.045 0.000 0.856 249 R HN 0.655 nan 8.270 nan 0.000 0.436 250 E N 0.948 121.057 120.200 -0.151 0.000 2.051 250 E HA -0.177 4.170 4.350 -0.005 0.000 0.192 250 E C 1.453 177.942 176.600 -0.184 0.000 0.991 250 E CA 1.058 57.366 56.400 -0.153 0.000 0.799 250 E CB 0.250 29.852 29.700 -0.162 0.000 0.748 250 E HN 0.052 nan 8.360 nan 0.000 0.449 251 K N -0.130 120.102 120.400 -0.280 0.000 2.288 251 K HA -0.053 4.264 4.320 -0.005 0.000 0.201 251 K C 2.096 178.607 176.600 -0.149 0.000 1.048 251 K CA 1.498 57.640 56.287 -0.242 0.000 0.956 251 K CB -0.011 32.282 32.500 -0.345 0.000 0.746 251 K HN 0.357 nan 8.250 nan 0.000 0.461 252 T N -3.989 110.485 114.554 -0.133 0.000 3.015 252 T HA 0.176 4.523 4.350 -0.005 0.000 0.250 252 T C 1.400 176.054 174.700 -0.077 0.000 1.057 252 T CA 0.642 62.685 62.100 -0.094 0.000 1.066 252 T CB 0.297 69.115 68.868 -0.083 0.000 0.959 252 T HN 0.219 nan 8.240 nan 0.000 0.488 253 G N 1.686 110.440 108.800 -0.076 0.000 2.153 253 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.252 253 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.252 253 G C -0.122 174.750 174.900 -0.047 0.000 0.994 253 G CA 0.474 45.539 45.100 -0.058 0.000 0.698 253 G HN 0.696 nan 8.290 nan 0.000 0.521 254 K N -0.663 119.708 120.400 -0.048 0.000 2.221 254 K HA 0.487 4.804 4.320 -0.005 0.000 0.243 254 K C 1.109 177.698 176.600 -0.019 0.000 0.968 254 K CA -0.422 55.842 56.287 -0.038 0.000 0.846 254 K CB 1.695 34.164 32.500 -0.052 0.000 1.141 254 K HN 0.102 nan 8.250 nan 0.000 0.434 255 E N 1.863 122.061 120.200 -0.004 0.000 2.077 255 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 255 E C -0.234 176.396 176.600 0.051 0.000 0.989 255 E CA 0.973 57.388 56.400 0.025 0.000 0.800 255 E CB 0.154 29.875 29.700 0.035 0.000 0.746 255 E HN 0.485 nan 8.360 nan 0.000 0.452 256 M N 0.444 120.069 119.600 0.041 0.000 2.852 256 M HA -0.242 4.235 4.480 -0.005 0.000 0.176 256 M C -0.380 176.002 176.300 0.137 0.000 1.160 256 M CA 0.482 55.815 55.300 0.056 0.000 0.702 256 M CB -2.528 30.128 32.600 0.094 0.000 1.193 256 M HN 0.200 nan 8.290 nan 0.000 0.775 257 F N 1.304 121.274 119.950 0.032 0.000 2.607 257 F HA 0.249 4.773 4.527 -0.004 0.000 0.374 257 F C 0.516 176.397 175.800 0.134 0.000 1.104 257 F CA 1.022 59.072 58.000 0.084 0.000 1.296 257 F CB 0.644 39.696 39.000 0.087 0.000 1.085 257 F HN 0.335 nan 8.300 nan 0.000 0.584 258 T N 6.343 120.480 114.554 -0.696 0.000 2.916 258 T HA 0.499 4.846 4.350 -0.005 0.000 0.298 258 T C -1.297 173.021 174.700 -0.637 0.000 1.031 258 T CA -0.625 61.243 62.100 -0.387 0.000 0.993 258 T CB 1.640 70.480 68.868 -0.048 0.000 1.045 258 T HN 0.594 nan 8.240 nan 0.000 0.454 259 V N 2.431 122.161 119.914 -0.307 0.000 2.531 259 V HA 0.884 5.001 4.120 -0.005 0.000 0.301 259 V C -0.768 175.248 176.094 -0.131 0.000 1.034 259 V CA -0.594 61.541 62.300 -0.275 0.000 0.865 259 V CB 1.197 32.806 31.823 -0.358 0.000 0.995 259 V HN 1.131 nan 8.190 nan 0.000 0.424 260 A N 4.818 127.628 122.820 -0.017 0.000 2.325 260 A HA 0.700 5.017 4.320 -0.005 0.000 0.333 260 A C -0.152 177.520 177.584 0.146 0.000 1.155 260 A CA -0.591 51.502 52.037 0.093 0.000 0.814 260 A CB 1.213 20.361 19.000 0.247 0.000 1.206 260 A HN 0.871 nan 8.150 nan 0.000 0.482 261 E N 2.005 122.362 120.200 0.262 0.000 1.986 261 E HA 0.152 4.499 4.350 -0.005 0.000 0.264 261 E C -1.784 174.919 176.600 0.171 0.000 1.023 261 E CA -0.172 56.455 56.400 0.377 0.000 0.834 261 E CB 0.293 30.183 29.700 0.315 0.000 1.111 261 E HN 0.563 nan 8.360 nan 0.000 0.417 262 Y N 5.615 125.899 120.300 -0.026 0.000 2.595 262 Y HA 0.141 4.687 4.550 -0.006 0.000 0.336 262 Y C -0.813 175.078 175.900 -0.014 0.000 0.996 262 Y CA -0.915 57.077 58.100 -0.180 0.000 1.260 262 Y CB 0.389 38.544 38.460 -0.507 0.000 1.108 262 Y HN 0.525 nan 8.280 nan 0.000 0.509 263 W N 8.438 129.666 121.300 -0.120 0.000 2.430 263 W HA 0.280 4.937 4.660 -0.006 0.000 0.380 263 W C -1.034 175.503 176.519 0.029 0.000 1.045 263 W CA 0.025 57.370 57.345 0.000 0.000 1.547 263 W CB 0.519 29.954 29.460 -0.043 0.000 1.554 263 W HN 0.487 nan 8.180 nan 0.000 0.378 264 Q N 3.962 123.738 119.800 -0.040 0.000 2.275 264 Q HA 0.008 4.345 4.340 -0.005 0.000 0.258 264 Q C -0.502 175.462 176.000 -0.062 0.000 0.960 264 Q CA -0.385 55.445 55.803 0.046 0.000 0.801 264 Q CB 1.465 30.368 28.738 0.275 0.000 1.302 264 Q HN 0.382 nan 8.270 nan 0.000 0.433 265 N N 2.778 121.416 118.700 -0.102 0.000 3.050 265 N HA 0.086 4.823 4.740 -0.005 0.000 0.289 265 N C -1.487 173.981 175.510 -0.070 0.000 1.209 265 N CA 0.375 53.355 53.050 -0.117 0.000 1.154 265 N CB 0.057 38.357 38.487 -0.311 0.000 1.444 265 N HN 0.422 nan 8.380 nan 0.000 0.529 266 D N 1.540 121.921 120.400 -0.032 0.000 2.688 266 D HA 0.043 4.680 4.640 -0.005 0.000 0.210 266 D C 0.422 176.712 176.300 -0.017 0.000 1.333 266 D CA -0.623 53.367 54.000 -0.016 0.000 0.920 266 D CB 0.592 41.398 40.800 0.010 0.000 1.554 266 D HN 0.058 nan 8.370 nan 0.000 0.579 267 L N 3.893 125.105 121.223 -0.019 0.000 2.131 267 L HA 0.241 4.578 4.340 -0.005 0.000 0.210 267 L C 1.967 178.829 176.870 -0.013 0.000 1.092 267 L CA 2.590 57.422 54.840 -0.013 0.000 0.759 267 L CB -0.636 41.419 42.059 -0.006 0.000 0.903 267 L HN 0.650 nan 8.230 nan 0.000 0.435 268 G N -1.037 107.758 108.800 -0.008 0.000 2.418 268 G HA2 -0.243 3.713 3.960 -0.005 0.000 0.217 268 G HA3 -0.243 3.713 3.960 -0.005 0.000 0.217 268 G C 1.593 176.478 174.900 -0.026 0.000 1.158 268 G CA 0.773 45.871 45.100 -0.004 0.000 0.771 268 G HN 0.604 nan 8.290 nan 0.000 0.545 269 A N 0.440 123.245 122.820 -0.026 0.000 1.898 269 A HA 0.156 4.473 4.320 -0.005 0.000 0.216 269 A C 2.438 179.837 177.584 -0.310 0.000 1.181 269 A CA 1.174 53.179 52.037 -0.054 0.000 0.620 269 A CB -0.367 18.691 19.000 0.096 0.000 0.819 269 A HN 0.345 nan 8.150 nan 0.000 0.442 270 L N -0.964 120.071 121.223 -0.314 0.000 2.056 270 L HA -0.182 4.154 4.340 -0.005 0.000 0.207 270 L C 2.615 179.305 176.870 -0.300 0.000 1.078 270 L CA 1.804 56.394 54.840 -0.415 0.000 0.749 270 L CB -0.451 41.481 42.059 -0.212 0.000 0.901 270 L HN 0.568 nan 8.230 nan 0.000 0.433 271 E N 0.538 120.633 120.200 -0.176 0.000 2.077 271 E HA -0.273 4.074 4.350 -0.005 0.000 0.193 271 E C 1.933 178.389 176.600 -0.239 0.000 0.989 271 E CA 1.541 57.848 56.400 -0.154 0.000 0.800 271 E CB 0.011 29.728 29.700 0.027 0.000 0.746 271 E HN 0.370 nan 8.360 nan 0.000 0.452 272 N N -0.593 118.004 118.700 -0.172 0.000 2.043 272 N HA -0.265 4.472 4.740 -0.005 0.000 0.193 272 N C 1.784 177.142 175.510 -0.254 0.000 1.037 272 N CA 1.745 54.713 53.050 -0.136 0.000 0.851 272 N CB -0.489 37.988 38.487 -0.018 0.000 1.027 272 N HN 0.304 nan 8.380 nan 0.000 0.422 273 Y N 0.866 120.861 120.300 -0.509 0.000 2.114 273 Y HA -0.160 4.387 4.550 -0.006 0.000 0.282 273 Y C 1.974 177.448 175.900 -0.710 0.000 1.165 273 Y CA 1.690 59.317 58.100 -0.789 0.000 1.148 273 Y CB -0.427 37.356 38.460 -1.129 0.000 0.972 273 Y HN 0.149 nan 8.280 nan 0.000 0.504 274 L N 0.197 120.987 121.223 -0.722 0.000 2.042 274 L HA -0.285 4.052 4.340 -0.005 0.000 0.210 274 L C 2.322 178.403 176.870 -1.316 0.000 1.076 274 L CA 1.568 55.780 54.840 -1.047 0.000 0.749 274 L CB -0.669 40.748 42.059 -1.071 0.000 0.893 274 L HN 0.384 nan 8.230 nan 0.000 0.432 275 N N -0.120 118.013 118.700 -0.946 0.000 2.106 275 N HA -0.144 4.593 4.740 -0.005 0.000 0.188 275 N C 1.737 177.016 175.510 -0.386 0.000 1.029 275 N CA 1.000 53.690 53.050 -0.600 0.000 0.848 275 N CB -0.050 38.292 38.487 -0.241 0.000 1.007 275 N HN 0.223 nan 8.380 nan 0.000 0.423 276 K N 0.687 120.881 120.400 -0.342 0.000 2.211 276 K HA -0.057 4.259 4.320 -0.005 0.000 0.204 276 K C 1.730 178.164 176.600 -0.276 0.000 1.047 276 K CA 1.084 57.257 56.287 -0.189 0.000 0.935 276 K CB -0.725 31.786 32.500 0.019 0.000 0.728 276 K HN 0.433 nan 8.250 nan 0.000 0.452 277 T N -2.778 111.447 114.554 -0.549 0.000 3.122 277 T HA 0.136 4.483 4.350 -0.005 0.000 0.250 277 T C 0.428 174.927 174.700 -0.335 0.000 1.067 277 T CA -0.157 61.649 62.100 -0.489 0.000 0.966 277 T CB -0.436 67.933 68.868 -0.830 0.000 1.002 277 T HN 0.299 nan 8.240 nan 0.000 0.542 278 N N 0.461 118.995 118.700 -0.277 0.000 2.741 278 N HA -0.217 4.520 4.740 -0.005 0.000 0.250 278 N C -0.754 174.808 175.510 0.088 0.000 1.115 278 N CA 0.321 53.342 53.050 -0.049 0.000 0.724 278 N CB -1.392 37.088 38.487 -0.011 0.000 1.090 278 N HN 0.491 nan 8.380 nan 0.000 0.558 279 F N -1.988 117.805 119.950 -0.262 0.000 3.100 279 F HA -0.284 4.239 4.527 -0.006 0.000 0.284 279 F C 1.334 177.015 175.800 -0.198 0.000 0.875 279 F CA 1.023 58.870 58.000 -0.256 0.000 1.039 279 F CB -2.062 36.828 39.000 -0.183 0.000 1.111 279 F HN 0.416 nan 8.300 nan 0.000 0.575 280 N N 1.245 119.895 118.700 -0.084 0.000 2.461 280 N HA -0.055 4.682 4.740 -0.005 0.000 0.188 280 N C 0.175 175.725 175.510 0.067 0.000 1.134 280 N CA 1.325 54.383 53.050 0.014 0.000 0.878 280 N CB -0.207 38.310 38.487 0.049 0.000 0.972 280 N HN 0.698 nan 8.380 nan 0.000 0.456 281 H N -4.043 114.977 119.070 -0.083 0.000 3.037 281 H HA 0.406 4.958 4.556 -0.005 0.000 0.336 281 H C -1.473 173.777 175.328 -0.129 0.000 1.323 281 H CA -0.767 55.196 56.048 -0.142 0.000 1.159 281 H CB 0.285 29.969 29.762 -0.130 0.000 1.882 281 H HN -0.108 nan 8.280 nan 0.000 0.535 282 S N 0.422 116.075 115.700 -0.078 0.000 2.669 282 S HA 0.541 5.008 4.470 -0.005 0.000 0.270 282 S C 0.436 175.015 174.600 -0.035 0.000 1.225 282 S CA -0.181 57.991 58.200 -0.046 0.000 0.991 282 S CB 1.453 64.683 63.200 0.051 0.000 0.987 282 S HN 0.640 nan 8.310 nan 0.000 0.552 283 V N -1.141 118.742 119.914 -0.051 0.000 3.001 283 V HA 0.695 4.812 4.120 -0.005 0.000 0.314 283 V C -1.124 174.923 176.094 -0.078 0.000 1.099 283 V CA -1.147 61.113 62.300 -0.067 0.000 0.989 283 V CB 0.905 32.714 31.823 -0.023 0.000 1.040 283 V HN 0.628 nan 8.190 nan 0.000 0.434 284 F N 1.319 121.318 119.950 0.082 0.000 2.443 284 F HA 0.328 4.851 4.527 -0.006 0.000 0.353 284 F C 1.093 176.996 175.800 0.172 0.000 1.101 284 F CA 0.018 58.085 58.000 0.111 0.000 1.226 284 F CB 0.491 39.441 39.000 -0.083 0.000 1.140 284 F HN 0.658 nan 8.300 nan 0.000 0.557 285 D N 3.840 124.523 120.400 0.471 0.000 2.545 285 D HA 0.051 4.688 4.640 -0.005 0.000 0.227 285 D C 1.208 177.610 176.300 0.171 0.000 1.150 285 D CA 0.250 54.393 54.000 0.238 0.000 1.046 285 D CB 0.361 41.249 40.800 0.146 0.000 1.098 285 D HN 0.310 nan 8.370 nan 0.000 0.502 286 V N 4.392 124.347 119.914 0.068 0.000 2.332 286 V HA -0.185 3.932 4.120 -0.005 0.000 0.248 286 V C -0.654 175.388 176.094 -0.086 0.000 1.055 286 V CA 1.498 63.680 62.300 -0.196 0.000 1.038 286 V CB -1.064 30.431 31.823 -0.546 0.000 0.651 286 V HN 0.428 nan 8.190 nan 0.000 0.450 287 P HA -0.149 nan 4.420 nan 0.000 0.215 287 P C 1.948 179.157 177.300 -0.153 0.000 1.157 287 P CA 1.140 64.218 63.100 -0.037 0.000 0.868 287 P CB -0.081 31.586 31.700 -0.056 0.000 0.788 288 L N -0.778 120.288 121.223 -0.261 0.000 2.042 288 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 288 L C 2.465 178.870 176.870 -0.773 0.000 1.076 288 L CA 2.040 56.553 54.840 -0.546 0.000 0.749 288 L CB -1.513 40.252 42.059 -0.490 0.000 0.893 288 L HN 0.056 nan 8.230 nan 0.000 0.432 289 H N -2.011 116.658 119.070 -0.668 0.000 2.352 289 H HA -0.250 4.303 4.556 -0.005 0.000 0.299 289 H C 1.919 177.001 175.328 -0.409 0.000 1.097 289 H CA 2.372 58.044 56.048 -0.626 0.000 1.311 289 H CB -0.479 28.742 29.762 -0.902 0.000 1.377 289 H HN 0.436 nan 8.280 nan 0.000 0.504 290 Y N 0.824 120.869 120.300 -0.425 0.000 2.274 290 Y HA -0.150 4.398 4.550 -0.005 0.000 0.290 290 Y C 2.756 178.472 175.900 -0.307 0.000 1.145 290 Y CA 1.549 59.450 58.100 -0.331 0.000 1.203 290 Y CB -0.196 38.181 38.460 -0.137 0.000 0.984 290 Y HN 0.420 nan 8.280 nan 0.000 0.533 291 Q N -1.387 118.261 119.800 -0.254 0.000 2.049 291 Q HA -0.143 4.194 4.340 -0.005 0.000 0.198 291 Q C 1.987 177.703 176.000 -0.472 0.000 0.971 291 Q CA 1.202 56.809 55.803 -0.325 0.000 0.833 291 Q CB -0.352 28.207 28.738 -0.298 0.000 0.896 291 Q HN 0.370 nan 8.270 nan 0.000 0.434 292 F N 0.353 120.035 119.950 -0.446 0.000 2.091 292 F HA -0.255 4.268 4.527 -0.005 0.000 0.299 292 F C 2.357 177.779 175.800 -0.630 0.000 1.103 292 F CA 1.760 59.480 58.000 -0.466 0.000 1.228 292 F CB -1.216 37.610 39.000 -0.291 0.000 0.984 292 F HN 0.278 nan 8.300 nan 0.000 0.477 293 H N -0.119 118.706 119.070 -0.408 0.000 2.321 293 H HA -0.069 4.484 4.556 -0.005 0.000 0.300 293 H C 2.152 177.250 175.328 -0.382 0.000 1.087 293 H CA 1.813 57.629 56.048 -0.387 0.000 1.319 293 H CB -0.443 29.093 29.762 -0.376 0.000 1.379 293 H HN 0.110 nan 8.280 nan 0.000 0.501 294 A N 0.890 123.421 122.820 -0.480 0.000 1.877 294 A HA -0.092 4.224 4.320 -0.005 0.000 0.216 294 A C 2.662 179.824 177.584 -0.704 0.000 1.186 294 A CA 2.016 53.756 52.037 -0.496 0.000 0.620 294 A CB -1.440 17.380 19.000 -0.299 0.000 0.822 294 A HN 0.634 nan 8.150 nan 0.000 0.443 295 A N 0.287 122.407 122.820 -1.166 0.000 1.902 295 A HA -0.116 4.200 4.320 -0.005 0.000 0.217 295 A C 2.528 179.576 177.584 -0.893 0.000 1.181 295 A CA 2.488 53.823 52.037 -1.171 0.000 0.623 295 A CB -1.024 17.173 19.000 -1.338 0.000 0.818 295 A HN 1.074 nan 8.150 nan 0.000 0.443 296 S N -0.309 114.688 115.700 -1.171 0.000 2.423 296 S HA -0.137 4.330 4.470 -0.005 0.000 0.231 296 S C 1.735 176.277 174.600 -0.097 0.000 1.014 296 S CA 1.858 59.582 58.200 -0.794 0.000 0.965 296 S CB -1.145 61.590 63.200 -0.776 0.000 0.785 296 S HN 0.813 nan 8.310 nan 0.000 0.495 297 T N -1.571 112.841 114.554 -0.237 0.000 3.107 297 T HA 0.260 4.607 4.350 -0.005 0.000 0.249 297 T C 1.245 175.944 174.700 -0.001 0.000 1.096 297 T CA -0.090 61.954 62.100 -0.094 0.000 1.012 297 T CB -0.214 68.501 68.868 -0.255 0.000 0.977 297 T HN 0.502 nan 8.240 nan 0.000 0.527 298 Q N 0.783 120.601 119.800 0.030 0.000 2.198 298 Q HA 0.352 4.689 4.340 -0.005 0.000 0.209 298 Q C 1.166 177.250 176.000 0.141 0.000 0.848 298 Q CA -0.269 55.587 55.803 0.088 0.000 0.974 298 Q CB 0.445 29.255 28.738 0.120 0.000 1.115 298 Q HN 0.652 nan 8.270 nan 0.000 0.494 299 G N 1.052 109.962 108.800 0.184 0.000 2.424 299 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.290 299 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.290 299 G C 0.842 175.807 174.900 0.109 0.000 0.912 299 G CA 0.696 45.852 45.100 0.094 0.000 1.142 299 G HN 0.636 nan 8.290 nan 0.000 0.501 300 G N -1.756 107.191 108.800 0.246 0.000 2.234 300 G HA2 0.011 3.968 3.960 -0.005 0.000 0.235 300 G HA3 0.011 3.968 3.960 -0.005 0.000 0.235 300 G C 1.665 176.725 174.900 0.268 0.000 0.997 300 G CA 1.050 46.301 45.100 0.252 0.000 0.623 300 G HN 1.874 nan 8.290 nan 0.000 0.514 301 G N -0.492 108.447 108.800 0.232 0.000 2.534 301 G HA2 0.242 4.199 3.960 -0.005 0.000 0.217 301 G HA3 0.242 4.199 3.960 -0.005 0.000 0.217 301 G C 0.702 175.783 174.900 0.303 0.000 1.128 301 G CA 0.880 46.125 45.100 0.242 0.000 0.784 301 G HN 0.659 nan 8.290 nan 0.000 0.542 302 Y N 1.330 121.699 120.300 0.115 0.000 2.397 302 Y HA 0.285 4.833 4.550 -0.005 0.000 0.335 302 Y C -0.136 175.658 175.900 -0.177 0.000 1.213 302 Y CA -1.128 56.974 58.100 0.002 0.000 1.391 302 Y CB 0.919 39.364 38.460 -0.026 0.000 1.293 302 Y HN -0.033 nan 8.280 nan 0.000 0.557 303 D N 5.731 125.602 120.400 -0.882 0.000 2.393 303 D HA 0.071 4.708 4.640 -0.005 0.000 0.232 303 D C 0.751 176.764 176.300 -0.480 0.000 1.192 303 D CA -0.128 53.314 54.000 -0.931 0.000 0.882 303 D CB 0.594 40.968 40.800 -0.710 0.000 1.038 303 D HN 0.574 nan 8.370 nan 0.000 0.499 304 M N 2.902 122.450 119.600 -0.087 0.000 2.346 304 M HA -0.110 4.367 4.480 -0.005 0.000 0.263 304 M C 1.651 178.118 176.300 0.279 0.000 1.064 304 M CA 1.052 56.495 55.300 0.238 0.000 1.083 304 M CB -0.487 32.276 32.600 0.271 0.000 1.399 304 M HN 0.423 nan 8.290 nan 0.000 0.435 305 R N 0.097 120.692 120.500 0.157 0.000 2.193 305 R HA -0.108 4.229 4.340 -0.005 0.000 0.229 305 R C 2.011 178.409 176.300 0.164 0.000 1.110 305 R CA 0.874 57.133 56.100 0.266 0.000 0.988 305 R CB -0.183 30.209 30.300 0.154 0.000 0.871 305 R HN 0.425 nan 8.270 nan 0.000 0.458 306 K N 0.594 121.010 120.400 0.026 0.000 2.283 306 K HA -0.066 4.251 4.320 -0.005 0.000 0.202 306 K C 1.860 178.487 176.600 0.045 0.000 1.048 306 K CA 0.738 57.014 56.287 -0.018 0.000 0.948 306 K CB -0.039 32.362 32.500 -0.165 0.000 0.742 306 K HN 0.183 nan 8.250 nan 0.000 0.458 307 L N 0.894 122.196 121.223 0.131 0.000 2.127 307 L HA -0.204 4.133 4.340 -0.005 0.000 0.211 307 L C 2.050 178.885 176.870 -0.058 0.000 1.089 307 L CA 1.030 55.869 54.840 -0.002 0.000 0.757 307 L CB -0.322 41.731 42.059 -0.010 0.000 0.899 307 L HN 0.247 nan 8.230 nan 0.000 0.434 308 L N -0.852 120.331 121.223 -0.067 0.000 2.465 308 L HA -0.048 4.289 4.340 -0.005 0.000 0.224 308 L C 0.541 177.344 176.870 -0.112 0.000 1.145 308 L CA 0.462 55.198 54.840 -0.173 0.000 0.834 308 L CB -0.303 41.559 42.059 -0.328 0.000 0.944 308 L HN 0.411 nan 8.230 nan 0.000 0.451 309 N N -1.255 117.400 118.700 -0.076 0.000 2.381 309 N HA 0.193 4.930 4.740 -0.005 0.000 0.294 309 N C 0.467 175.940 175.510 -0.062 0.000 1.216 309 N CA 0.524 53.535 53.050 -0.067 0.000 0.803 309 N CB 1.832 40.288 38.487 -0.052 0.000 1.372 309 N HN -0.023 nan 8.380 nan 0.000 0.500 310 S N -2.418 113.248 115.700 -0.056 0.000 3.586 310 S HA -0.191 4.276 4.470 -0.005 0.000 0.309 310 S C 0.016 174.583 174.600 -0.055 0.000 1.195 310 S CA 1.056 59.227 58.200 -0.048 0.000 0.895 310 S CB -2.666 60.509 63.200 -0.042 0.000 0.983 310 S HN 0.884 nan 8.310 nan 0.000 0.563 311 T N -3.090 111.428 114.554 -0.059 0.000 2.924 311 T HA 0.778 5.125 4.350 -0.005 0.000 0.291 311 T C 1.227 175.915 174.700 -0.019 0.000 1.045 311 T CA -0.398 61.669 62.100 -0.055 0.000 1.015 311 T CB 1.695 70.514 68.868 -0.081 0.000 1.103 311 T HN 0.422 nan 8.240 nan 0.000 0.496 312 V N 1.531 121.453 119.914 0.015 0.000 2.343 312 V HA -0.123 3.993 4.120 -0.005 0.000 0.247 312 V C 2.733 178.868 176.094 0.067 0.000 1.051 312 V CA 1.707 64.051 62.300 0.074 0.000 1.036 312 V CB -0.772 31.107 31.823 0.093 0.000 0.654 312 V HN 0.792 nan 8.190 nan 0.000 0.451 313 V N 0.991 120.932 119.914 0.046 0.000 2.568 313 V HA -0.227 3.889 4.120 -0.005 0.000 0.253 313 V C 2.709 178.789 176.094 -0.022 0.000 1.072 313 V CA 2.476 64.795 62.300 0.033 0.000 1.084 313 V CB -0.190 31.658 31.823 0.043 0.000 0.676 313 V HN 0.827 nan 8.190 nan 0.000 0.469 314 S N -1.206 114.466 115.700 -0.046 0.000 2.371 314 S HA -0.145 4.322 4.470 -0.005 0.000 0.224 314 S C 2.094 176.621 174.600 -0.122 0.000 1.029 314 S CA 1.017 59.165 58.200 -0.086 0.000 0.978 314 S CB -0.324 62.824 63.200 -0.086 0.000 0.833 314 S HN 0.543 nan 8.310 nan 0.000 0.466 315 K N 0.813 121.118 120.400 -0.158 0.000 2.078 315 K HA 0.122 4.438 4.320 -0.005 0.000 0.203 315 K C 0.098 176.393 176.600 -0.509 0.000 1.043 315 K CA 0.924 56.998 56.287 -0.355 0.000 0.960 315 K CB -0.186 32.059 32.500 -0.425 0.000 0.761 315 K HN 0.571 nan 8.250 nan 0.000 0.448 316 H N 0.695 119.775 119.070 0.017 0.000 2.340 316 H HA 0.153 4.706 4.556 -0.005 0.000 0.233 316 H C -1.891 173.458 175.328 0.034 0.000 1.435 316 H CA -1.573 54.498 56.048 0.038 0.000 1.389 316 H CB 1.033 30.846 29.762 0.086 0.000 1.491 316 H HN 0.085 nan 8.280 nan 0.000 0.518 317 P HA -0.208 nan 4.420 nan 0.000 0.216 317 P C 1.039 178.391 177.300 0.087 0.000 1.150 317 P CA 1.166 64.297 63.100 0.053 0.000 0.843 317 P CB 0.556 32.254 31.700 -0.004 0.000 0.787 318 L N -1.517 119.762 121.223 0.094 0.000 2.599 318 L HA 0.075 4.412 4.340 -0.005 0.000 0.230 318 L C 1.729 178.686 176.870 0.146 0.000 1.141 318 L CA 0.721 55.620 54.840 0.099 0.000 0.877 318 L CB -0.387 41.710 42.059 0.063 0.000 1.009 318 L HN -0.165 nan 8.230 nan 0.000 0.447 319 K N 0.271 120.771 120.400 0.166 0.000 2.506 319 K HA 0.425 4.741 4.320 -0.005 0.000 0.204 319 K C -0.153 176.530 176.600 0.137 0.000 1.045 319 K CA 0.040 56.414 56.287 0.145 0.000 1.074 319 K CB 1.443 34.012 32.500 0.116 0.000 0.842 319 K HN 0.037 nan 8.250 nan 0.000 0.514 320 A N 0.747 123.670 122.820 0.172 0.000 2.343 320 A HA 0.606 4.923 4.320 -0.005 0.000 0.316 320 A C -0.606 177.110 177.584 0.220 0.000 1.104 320 A CA -0.533 51.604 52.037 0.167 0.000 0.768 320 A CB 1.444 20.533 19.000 0.149 0.000 1.213 320 A HN -0.046 nan 8.150 nan 0.000 0.456 321 V N 3.311 123.341 119.914 0.194 0.000 2.313 321 V HA 0.407 4.524 4.120 -0.005 0.000 0.278 321 V C 0.497 176.824 176.094 0.389 0.000 1.017 321 V CA -0.163 62.272 62.300 0.224 0.000 0.823 321 V CB 1.311 33.138 31.823 0.006 0.000 1.010 321 V HN 1.035 nan 8.190 nan 0.000 0.443 322 T N 3.276 118.034 114.554 0.341 0.000 2.889 322 T HA 0.769 5.116 4.350 -0.005 0.000 0.291 322 T C -0.631 174.335 174.700 0.442 0.000 0.995 322 T CA -0.392 61.920 62.100 0.354 0.000 1.092 322 T CB 1.071 70.085 68.868 0.243 0.000 0.954 322 T HN 0.551 nan 8.240 nan 0.000 0.506 323 F N 0.056 120.123 119.950 0.195 0.000 2.662 323 F HA 0.739 5.263 4.527 -0.006 0.000 0.312 323 F C -0.163 175.710 175.800 0.122 0.000 1.113 323 F CA -1.658 56.414 58.000 0.120 0.000 0.951 323 F CB 0.522 39.556 39.000 0.056 0.000 1.344 323 F HN 0.278 nan 8.300 nan 0.000 0.462 324 V N -0.517 119.328 119.914 -0.114 0.000 2.490 324 V HA 0.208 4.325 4.120 -0.005 0.000 0.238 324 V C -0.113 175.995 176.094 0.024 0.000 1.056 324 V CA 1.136 63.317 62.300 -0.198 0.000 1.075 324 V CB -0.220 31.239 31.823 -0.607 0.000 0.746 324 V HN 0.808 nan 8.190 nan 0.000 0.479 325 D N -0.749 119.721 120.400 0.116 0.000 2.570 325 D HA 0.448 5.085 4.640 -0.005 0.000 0.244 325 D C -1.209 174.894 176.300 -0.328 0.000 1.178 325 D CA -0.214 53.813 54.000 0.045 0.000 0.881 325 D CB 2.691 43.585 40.800 0.157 0.000 1.453 325 D HN 0.425 nan 8.370 nan 0.000 0.447 326 N N -1.693 116.598 118.700 -0.681 0.000 3.278 326 N HA 0.080 4.817 4.740 -0.005 0.000 0.307 326 N C 0.726 175.682 175.510 -0.924 0.000 1.551 326 N CA -0.437 51.880 53.050 -1.220 0.000 0.794 326 N CB 0.098 38.110 38.487 -0.792 0.000 1.770 326 N HN 0.369 nan 8.380 nan 0.000 0.612 327 H N -1.840 116.872 119.070 -0.596 0.000 2.561 327 H HA 0.140 4.693 4.556 -0.005 0.000 0.278 327 H C -0.611 174.584 175.328 -0.221 0.000 1.014 327 H CA 0.898 56.833 56.048 -0.188 0.000 1.211 327 H CB -0.133 29.588 29.762 -0.068 0.000 1.365 327 H HN 0.511 nan 8.280 nan 0.000 0.594 328 D N 0.784 120.657 120.400 -0.878 0.000 2.392 328 D HA -0.029 4.607 4.640 -0.005 0.000 0.206 328 D C 1.829 177.833 176.300 -0.494 0.000 1.046 328 D CA 1.346 54.917 54.000 -0.715 0.000 0.865 328 D CB 0.364 40.584 40.800 -0.965 0.000 0.969 328 D HN 0.607 nan 8.370 nan 0.000 0.509 329 T N -1.576 112.717 114.554 -0.434 0.000 3.037 329 T HA 0.006 4.353 4.350 -0.005 0.000 0.251 329 T C 1.115 175.759 174.700 -0.093 0.000 1.079 329 T CA -0.307 61.645 62.100 -0.245 0.000 1.067 329 T CB 0.002 68.724 68.868 -0.244 0.000 0.948 329 T HN 0.146 nan 8.240 nan 0.000 0.496 330 Q N 1.731 121.500 119.800 -0.052 0.000 2.479 330 Q HA 0.238 4.575 4.340 -0.005 0.000 0.267 330 Q C -2.660 173.366 176.000 0.043 0.000 1.071 330 Q CA -1.865 53.985 55.803 0.078 0.000 0.935 330 Q CB -0.753 28.106 28.738 0.202 0.000 1.295 330 Q HN 0.085 nan 8.270 nan 0.000 0.476 331 P HA -0.052 nan 4.420 nan 0.000 0.258 331 P C 0.411 177.730 177.300 0.031 0.000 1.172 331 P CA 1.827 64.958 63.100 0.052 0.000 0.762 331 P CB 0.160 31.901 31.700 0.069 0.000 0.764 332 G N 1.318 110.126 108.800 0.013 0.000 2.176 332 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.253 332 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.253 332 G C 0.159 175.040 174.900 -0.031 0.000 0.979 332 G CA -0.337 44.761 45.100 -0.003 0.000 0.641 332 G HN 0.495 nan 8.290 nan 0.000 0.530 333 Q N 0.294 120.064 119.800 -0.050 0.000 2.205 333 Q HA 0.578 4.915 4.340 -0.005 0.000 0.249 333 Q C 1.933 177.854 176.000 -0.131 0.000 0.948 333 Q CA 0.293 56.038 55.803 -0.098 0.000 0.895 333 Q CB 1.345 30.007 28.738 -0.127 0.000 1.249 333 Q HN 0.553 nan 8.270 nan 0.000 0.458 334 S N 0.664 116.262 115.700 -0.171 0.000 2.400 334 S HA -0.186 4.281 4.470 -0.005 0.000 0.234 334 S C 1.224 175.713 174.600 -0.186 0.000 1.049 334 S CA 1.477 59.566 58.200 -0.184 0.000 1.039 334 S CB -0.129 62.935 63.200 -0.227 0.000 0.856 334 S HN 0.584 nan 8.310 nan 0.000 0.465 335 L N 1.200 122.269 121.223 -0.257 0.000 3.110 335 L HA 0.386 4.722 4.340 -0.005 0.000 0.266 335 L C 0.404 177.197 176.870 -0.129 0.000 1.257 335 L CA -0.355 54.348 54.840 -0.228 0.000 1.038 335 L CB -0.042 41.693 42.059 -0.541 0.000 1.395 335 L HN 0.306 nan 8.230 nan 0.000 0.566 336 E N 2.059 122.197 120.200 -0.104 0.000 2.966 336 E HA -0.127 4.220 4.350 -0.005 0.000 0.254 336 E C 0.083 176.649 176.600 -0.057 0.000 0.923 336 E CA 0.755 57.116 56.400 -0.065 0.000 0.960 336 E CB 0.355 30.036 29.700 -0.031 0.000 0.901 336 E HN 0.371 nan 8.360 nan 0.000 0.525 337 S N 1.731 117.360 115.700 -0.118 0.000 2.530 337 S HA 0.053 4.520 4.470 -0.005 0.000 0.203 337 S C -0.455 173.911 174.600 -0.391 0.000 0.787 337 S CA -0.667 57.252 58.200 -0.468 0.000 1.015 337 S CB -0.079 62.910 63.200 -0.351 0.000 1.687 337 S HN 0.394 nan 8.310 nan 0.000 0.484 338 T N 2.076 116.599 114.554 -0.052 0.000 2.933 338 T HA 0.259 4.606 4.350 -0.005 0.000 0.306 338 T C 0.506 175.339 174.700 0.223 0.000 1.045 338 T CA -0.007 62.161 62.100 0.114 0.000 1.143 338 T CB 0.631 69.574 68.868 0.125 0.000 1.003 338 T HN 0.416 nan 8.240 nan 0.000 0.540 339 V N 4.616 124.624 119.914 0.157 0.000 2.455 339 V HA 0.089 4.206 4.120 -0.005 0.000 0.273 339 V C 0.897 177.009 176.094 0.029 0.000 1.045 339 V CA -0.437 61.904 62.300 0.067 0.000 0.976 339 V CB 0.754 32.579 31.823 0.004 0.000 0.993 339 V HN 0.813 nan 8.190 nan 0.000 0.475 340 Q N 2.724 122.497 119.800 -0.045 0.000 2.286 340 Q HA -0.005 4.331 4.340 -0.005 0.000 0.290 340 Q C 1.418 177.374 176.000 -0.073 0.000 1.049 340 Q CA 0.274 56.069 55.803 -0.013 0.000 0.923 340 Q CB 0.592 29.369 28.738 0.066 0.000 1.183 340 Q HN 0.856 nan 8.270 nan 0.000 0.383 341 T N 3.007 117.607 114.554 0.078 0.000 2.680 341 T HA -0.216 4.131 4.350 -0.005 0.000 0.268 341 T C 1.397 176.157 174.700 0.100 0.000 1.033 341 T CA 1.987 64.143 62.100 0.094 0.000 1.152 341 T CB -0.260 68.693 68.868 0.142 0.000 0.859 341 T HN 0.826 nan 8.240 nan 0.000 0.452 342 W N 0.361 121.720 121.300 0.099 0.000 2.374 342 W HA -0.009 4.648 4.660 -0.005 0.000 0.288 342 W C 1.808 178.385 176.519 0.095 0.000 1.218 342 W CA 0.214 57.611 57.345 0.087 0.000 1.245 342 W CB -1.210 28.307 29.460 0.094 0.000 1.126 342 W HN 0.235 nan 8.180 nan 0.000 0.545 343 F N 2.442 121.816 119.950 -0.959 0.000 2.512 343 F HA 0.089 4.613 4.527 -0.005 0.000 0.296 343 F C 2.645 178.152 175.800 -0.488 0.000 1.110 343 F CA 1.487 58.880 58.000 -1.012 0.000 1.446 343 F CB -0.356 37.755 39.000 -1.481 0.000 1.092 343 F HN -0.250 nan 8.300 nan 0.000 0.554 344 K N 0.948 121.216 120.400 -0.219 0.000 2.034 344 K HA -0.205 4.112 4.320 -0.005 0.000 0.214 344 K C -0.893 175.646 176.600 -0.101 0.000 1.051 344 K CA 2.365 58.580 56.287 -0.121 0.000 0.931 344 K CB -1.260 31.253 32.500 0.022 0.000 0.715 344 K HN 0.131 nan 8.250 nan 0.000 0.446 345 P HA -0.119 nan 4.420 nan 0.000 0.220 345 P C 0.776 177.998 177.300 -0.129 0.000 1.148 345 P CA 0.970 64.039 63.100 -0.051 0.000 0.803 345 P CB 0.102 31.757 31.700 -0.074 0.000 0.782 346 L N -0.742 120.270 121.223 -0.352 0.000 2.109 346 L HA -0.047 4.290 4.340 -0.005 0.000 0.207 346 L C 2.479 179.106 176.870 -0.405 0.000 1.086 346 L CA 1.788 56.371 54.840 -0.429 0.000 0.760 346 L CB -1.896 39.663 42.059 -0.832 0.000 0.910 346 L HN -0.096 nan 8.230 nan 0.000 0.437 347 A N -1.550 120.857 122.820 -0.689 0.000 1.930 347 A HA -0.211 4.106 4.320 -0.005 0.000 0.217 347 A C 2.199 179.466 177.584 -0.528 0.000 1.175 347 A CA 1.367 52.801 52.037 -1.005 0.000 0.627 347 A CB -0.821 17.338 19.000 -1.401 0.000 0.815 347 A HN 0.379 nan 8.150 nan 0.000 0.443 348 Y N -0.149 120.005 120.300 -0.243 0.000 2.242 348 Y HA -0.027 4.521 4.550 -0.004 0.000 0.291 348 Y C 2.882 178.808 175.900 0.043 0.000 1.137 348 Y CA 0.781 58.840 58.100 -0.068 0.000 1.181 348 Y CB -0.471 37.944 38.460 -0.075 0.000 0.989 348 Y HN 0.327 nan 8.280 nan 0.000 0.527 349 A N -0.518 122.427 122.820 0.209 0.000 1.933 349 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 349 A C 2.115 179.963 177.584 0.441 0.000 1.175 349 A CA 1.439 53.634 52.037 0.263 0.000 0.628 349 A CB -1.279 17.834 19.000 0.189 0.000 0.814 349 A HN 0.482 nan 8.150 nan 0.000 0.444 350 F N 1.308 121.435 119.950 0.294 0.000 2.046 350 F HA -0.201 4.323 4.527 -0.005 0.000 0.297 350 F C 2.103 177.951 175.800 0.081 0.000 1.123 350 F CA 2.234 60.358 58.000 0.207 0.000 1.199 350 F CB -0.240 38.913 39.000 0.254 0.000 0.972 350 F HN 0.337 nan 8.300 nan 0.000 0.474 351 I N -1.665 119.107 120.570 0.337 0.000 2.546 351 I HA -0.127 4.039 4.170 -0.005 0.000 0.255 351 I C 1.654 177.844 176.117 0.122 0.000 1.163 351 I CA 1.368 62.800 61.300 0.220 0.000 1.457 351 I CB -0.557 37.609 38.000 0.277 0.000 1.092 351 I HN 0.161 nan 8.210 nan 0.000 0.434 352 L N 1.033 122.348 121.223 0.153 0.000 2.416 352 L HA 0.070 4.407 4.340 -0.005 0.000 0.216 352 L C 2.264 179.178 176.870 0.074 0.000 1.098 352 L CA 1.210 56.126 54.840 0.126 0.000 0.840 352 L CB -0.327 41.828 42.059 0.159 0.000 0.981 352 L HN 0.456 nan 8.230 nan 0.000 0.462 353 T N -3.950 110.668 114.554 0.106 0.000 3.044 353 T HA 0.207 4.554 4.350 -0.005 0.000 0.260 353 T C 0.910 175.654 174.700 0.072 0.000 1.019 353 T CA -0.423 61.757 62.100 0.133 0.000 0.921 353 T CB 0.232 69.264 68.868 0.272 0.000 1.053 353 T HN 0.042 nan 8.240 nan 0.000 0.533 354 R N 1.655 122.057 120.500 -0.163 0.000 2.500 354 R HA 0.333 4.670 4.340 -0.005 0.000 0.277 354 R C 1.551 177.715 176.300 -0.227 0.000 1.026 354 R CA -0.165 55.703 56.100 -0.386 0.000 1.058 354 R CB 0.955 30.786 30.300 -0.782 0.000 1.078 354 R HN 0.533 nan 8.270 nan 0.000 0.509 355 E N 0.472 120.550 120.200 -0.203 0.000 2.150 355 E HA -0.055 4.292 4.350 -0.005 0.000 0.193 355 E C -0.148 176.382 176.600 -0.117 0.000 0.985 355 E CA 0.756 57.073 56.400 -0.139 0.000 0.814 355 E CB 0.124 29.754 29.700 -0.116 0.000 0.752 355 E HN 0.240 nan 8.360 nan 0.000 0.466 356 S N 0.451 116.064 115.700 -0.143 0.000 2.584 356 S HA 0.524 4.991 4.470 -0.005 0.000 0.273 356 S C 0.266 174.845 174.600 -0.035 0.000 1.311 356 S CA -0.053 58.095 58.200 -0.088 0.000 1.034 356 S CB 1.268 64.406 63.200 -0.104 0.000 0.939 356 S HN 0.657 nan 8.310 nan 0.000 0.513 357 G N 1.041 109.860 108.800 0.031 0.000 2.716 357 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.686 357 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.686 357 G C -1.223 173.785 174.900 0.181 0.000 1.337 357 G CA -0.802 44.366 45.100 0.112 0.000 0.829 357 G HN 0.679 nan 8.290 nan 0.000 0.599 358 Y N 4.170 124.513 120.300 0.070 0.000 2.700 358 Y HA 0.525 5.071 4.550 -0.006 0.000 0.333 358 Y C -1.647 174.320 175.900 0.112 0.000 1.036 358 Y CA -2.968 55.162 58.100 0.051 0.000 1.287 358 Y CB 0.775 39.252 38.460 0.028 0.000 1.132 358 Y HN 0.532 nan 8.280 nan 0.000 0.510 359 P HA 0.061 nan 4.420 nan 0.000 0.271 359 P C -1.080 176.272 177.300 0.085 0.000 1.216 359 P CA -0.066 63.138 63.100 0.173 0.000 0.776 359 P CB 1.372 33.184 31.700 0.187 0.000 0.881 360 Q N 2.010 121.916 119.800 0.175 0.000 2.321 360 Q HA 0.433 4.770 4.340 -0.005 0.000 0.270 360 Q C -1.499 174.689 176.000 0.315 0.000 1.032 360 Q CA -0.859 55.055 55.803 0.184 0.000 0.784 360 Q CB 1.696 30.573 28.738 0.232 0.000 1.264 360 Q HN 0.193 nan 8.270 nan 0.000 0.448 361 V N 4.416 124.510 119.914 0.299 0.000 2.567 361 V HA 0.360 4.477 4.120 -0.005 0.000 0.289 361 V C -0.391 175.939 176.094 0.394 0.000 1.049 361 V CA -0.515 62.018 62.300 0.389 0.000 0.969 361 V CB 1.113 33.024 31.823 0.147 0.000 0.995 361 V HN 0.698 nan 8.190 nan 0.000 0.471 362 F N 4.121 124.227 119.950 0.260 0.000 2.408 362 F HA 0.342 4.866 4.527 -0.005 0.000 0.344 362 F C 0.636 176.495 175.800 0.099 0.000 1.112 362 F CA -1.605 56.511 58.000 0.193 0.000 1.096 362 F CB 0.952 40.089 39.000 0.227 0.000 1.129 362 F HN 0.614 nan 8.300 nan 0.000 0.486 363 Y N 4.854 125.050 120.300 -0.172 0.000 2.128 363 Y HA -0.096 4.450 4.550 -0.007 0.000 0.284 363 Y C 2.115 177.582 175.900 -0.722 0.000 1.154 363 Y CA 2.395 60.260 58.100 -0.391 0.000 1.149 363 Y CB -0.586 37.811 38.460 -0.106 0.000 0.976 363 Y HN 0.683 nan 8.280 nan 0.000 0.505 364 G N -0.398 107.642 108.800 -1.266 0.000 2.450 364 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.220 364 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.220 364 G C 1.260 175.843 174.900 -0.529 0.000 1.130 364 G CA 1.216 45.779 45.100 -0.896 0.000 0.760 364 G HN 0.420 nan 8.290 nan 0.000 0.557 365 D N 0.082 120.199 120.400 -0.472 0.000 2.123 365 D HA -0.017 4.619 4.640 -0.005 0.000 0.200 365 D C 2.632 178.754 176.300 -0.297 0.000 0.976 365 D CA 0.511 54.425 54.000 -0.144 0.000 0.831 365 D CB -0.140 40.746 40.800 0.144 0.000 0.974 365 D HN 0.139 nan 8.370 nan 0.000 0.469 366 M N -0.254 119.034 119.600 -0.519 0.000 2.077 366 M HA -0.130 4.346 4.480 -0.005 0.000 0.261 366 M C 1.398 177.308 176.300 -0.650 0.000 1.070 366 M CA 1.368 56.232 55.300 -0.727 0.000 1.125 366 M CB -0.794 31.085 32.600 -1.203 0.000 1.339 366 M HN 0.111 nan 8.290 nan 0.000 0.409 367 Y N -0.129 119.932 120.300 -0.398 0.000 2.485 367 Y HA 0.518 5.064 4.550 -0.005 0.000 0.260 367 Y C 1.343 177.114 175.900 -0.215 0.000 1.173 367 Y CA -0.305 57.589 58.100 -0.344 0.000 1.252 367 Y CB -0.763 37.361 38.460 -0.560 0.000 1.123 367 Y HN 0.402 nan 8.280 nan 0.000 0.524 368 G N 0.857 109.597 108.800 -0.101 0.000 2.755 368 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.686 368 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.686 368 G C -0.156 174.742 174.900 -0.004 0.000 1.427 368 G CA -0.444 44.637 45.100 -0.031 0.000 0.873 368 G HN 0.436 nan 8.290 nan 0.000 0.580 369 T N -1.761 112.811 114.554 0.030 0.000 2.867 369 T HA 0.710 5.057 4.350 -0.005 0.000 0.282 369 T C 0.614 175.358 174.700 0.073 0.000 1.000 369 T CA -0.538 61.602 62.100 0.068 0.000 1.042 369 T CB 2.042 70.966 68.868 0.093 0.000 0.973 369 T HN 0.657 nan 8.240 nan 0.000 0.465 370 K N 1.629 122.079 120.400 0.083 0.000 2.675 370 K HA 0.302 4.619 4.320 -0.005 0.000 0.213 370 K C 1.138 177.772 176.600 0.056 0.000 1.074 370 K CA -0.584 55.743 56.287 0.066 0.000 1.172 370 K CB 0.202 32.743 32.500 0.069 0.000 0.927 370 K HN 0.810 nan 8.250 nan 0.000 0.471 371 G N 1.362 110.197 108.800 0.058 0.000 2.553 371 G HA2 0.043 3.999 3.960 -0.005 0.000 0.278 371 G HA3 0.043 3.999 3.960 -0.005 0.000 0.278 371 G C -0.387 174.537 174.900 0.040 0.000 1.349 371 G CA -0.494 44.635 45.100 0.048 0.000 1.037 371 G HN 0.358 nan 8.290 nan 0.000 0.508 372 D N -1.733 118.686 120.400 0.033 0.000 3.010 372 D HA 0.370 5.007 4.640 -0.005 0.000 0.347 372 D C 0.392 176.710 176.300 0.030 0.000 1.340 372 D CA -0.435 53.583 54.000 0.030 0.000 0.858 372 D CB 0.727 41.541 40.800 0.024 0.000 1.111 372 D HN 0.414 nan 8.370 nan 0.000 0.482 373 S N -0.651 115.070 115.700 0.036 0.000 2.759 373 S HA 0.308 4.775 4.470 -0.005 0.000 0.310 373 S C 0.616 175.241 174.600 0.040 0.000 1.123 373 S CA -0.860 57.362 58.200 0.037 0.000 0.959 373 S CB 1.570 64.795 63.200 0.040 0.000 1.172 373 S HN 0.131 nan 8.310 nan 0.000 0.539 374 Q N -0.368 119.457 119.800 0.042 0.000 2.246 374 Q HA 0.240 4.577 4.340 -0.005 0.000 0.202 374 Q C 0.313 176.345 176.000 0.054 0.000 0.883 374 Q CA 0.041 55.871 55.803 0.044 0.000 0.952 374 Q CB 0.208 28.970 28.738 0.040 0.000 1.078 374 Q HN 0.582 nan 8.270 nan 0.000 0.493 375 R N 0.292 120.827 120.500 0.059 0.000 2.577 375 R HA 0.135 4.472 4.340 -0.005 0.000 0.344 375 R C -0.273 176.072 176.300 0.077 0.000 1.037 375 R CA -0.220 55.923 56.100 0.071 0.000 1.102 375 R CB 0.734 31.078 30.300 0.074 0.000 1.313 375 R HN 0.051 nan 8.270 nan 0.000 0.561 376 E N 1.423 121.664 120.200 0.069 0.000 2.415 376 E HA 0.011 4.358 4.350 -0.005 0.000 0.262 376 E C 0.232 176.879 176.600 0.078 0.000 1.038 376 E CA 0.267 56.710 56.400 0.073 0.000 0.921 376 E CB 0.891 30.629 29.700 0.062 0.000 0.950 376 E HN 0.192 nan 8.360 nan 0.000 0.438 377 I N 5.456 126.076 120.570 0.085 0.000 2.471 377 I HA 0.058 4.225 4.170 -0.005 0.000 0.286 377 I C -1.666 174.485 176.117 0.056 0.000 1.079 377 I CA -1.437 59.911 61.300 0.081 0.000 1.398 377 I CB 0.512 38.568 38.000 0.094 0.000 1.403 377 I HN 0.176 nan 8.210 nan 0.000 0.530 378 P HA 0.196 nan 4.420 nan 0.000 0.279 378 P C -0.966 176.355 177.300 0.034 0.000 1.276 378 P CA -0.681 62.452 63.100 0.055 0.000 0.801 378 P CB 0.853 32.599 31.700 0.077 0.000 1.127 379 A N 1.553 124.404 122.820 0.052 0.000 2.457 379 A HA 0.188 4.505 4.320 -0.005 0.000 0.298 379 A C 0.928 178.546 177.584 0.056 0.000 1.288 379 A CA -0.156 51.901 52.037 0.033 0.000 0.956 379 A CB -1.047 18.003 19.000 0.083 0.000 1.135 379 A HN 0.383 nan 8.150 nan 0.000 0.535 380 L N 2.662 123.819 121.223 -0.110 0.000 2.611 380 L HA 0.062 4.399 4.340 -0.005 0.000 0.229 380 L C 2.129 178.732 176.870 -0.444 0.000 1.137 380 L CA 0.847 55.501 54.840 -0.310 0.000 0.901 380 L CB -1.412 40.509 42.059 -0.229 0.000 1.098 380 L HN 0.937 nan 8.230 nan 0.000 0.456 381 K N 0.925 121.178 120.400 -0.245 0.000 2.066 381 K HA -0.277 4.040 4.320 -0.005 0.000 0.221 381 K C 2.035 178.540 176.600 -0.159 0.000 1.056 381 K CA 2.376 58.553 56.287 -0.183 0.000 0.950 381 K CB -0.169 32.323 32.500 -0.014 0.000 0.726 381 K HN 0.526 nan 8.250 nan 0.000 0.456 382 H N -0.378 118.648 119.070 -0.074 0.000 2.489 382 H HA -0.045 4.507 4.556 -0.006 0.000 0.293 382 H C 1.127 176.417 175.328 -0.063 0.000 1.066 382 H CA 1.194 57.209 56.048 -0.055 0.000 1.305 382 H CB -0.042 29.699 29.762 -0.035 0.000 1.386 382 H HN 0.315 nan 8.280 nan 0.000 0.551 383 K N 0.205 120.299 120.400 -0.511 0.000 2.334 383 K HA 0.215 4.532 4.320 -0.005 0.000 0.195 383 K C 2.003 178.457 176.600 -0.242 0.000 1.045 383 K CA 0.253 56.346 56.287 -0.323 0.000 1.004 383 K CB 0.753 33.036 32.500 -0.361 0.000 0.837 383 K HN 0.287 nan 8.250 nan 0.000 0.510 384 I N 0.749 121.143 120.570 -0.292 0.000 3.035 384 I HA -0.075 4.092 4.170 -0.005 0.000 0.271 384 I C 1.780 177.776 176.117 -0.200 0.000 1.190 384 I CA 0.507 61.623 61.300 -0.305 0.000 1.472 384 I CB 0.024 37.711 38.000 -0.522 0.000 1.116 384 I HN 0.081 nan 8.210 nan 0.000 0.443 385 E N 1.450 121.557 120.200 -0.155 0.000 2.070 385 E HA -0.232 4.115 4.350 -0.005 0.000 0.197 385 E C -0.639 175.928 176.600 -0.056 0.000 1.004 385 E CA 1.672 58.019 56.400 -0.087 0.000 0.805 385 E CB -0.946 28.723 29.700 -0.051 0.000 0.744 385 E HN 0.417 nan 8.360 nan 0.000 0.451 386 P HA -0.124 nan 4.420 nan 0.000 0.218 386 P C 1.098 178.377 177.300 -0.035 0.000 1.149 386 P CA 1.106 64.181 63.100 -0.042 0.000 0.817 386 P CB 0.048 31.713 31.700 -0.059 0.000 0.785 387 I N -1.787 118.753 120.570 -0.049 0.000 2.406 387 I HA -0.148 4.019 4.170 -0.005 0.000 0.249 387 I C 2.195 178.315 176.117 0.006 0.000 1.122 387 I CA 1.004 62.292 61.300 -0.020 0.000 1.431 387 I CB -0.560 37.432 38.000 -0.013 0.000 1.087 387 I HN -0.090 nan 8.210 nan 0.000 0.424 388 L N 0.889 122.101 121.223 -0.019 0.000 2.093 388 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 388 L C 2.686 179.573 176.870 0.028 0.000 1.085 388 L CA 1.374 56.215 54.840 0.000 0.000 0.755 388 L CB -0.450 41.592 42.059 -0.029 0.000 0.904 388 L HN 0.228 nan 8.230 nan 0.000 0.435 389 K N 0.329 120.749 120.400 0.032 0.000 2.026 389 K HA -0.210 4.107 4.320 -0.005 0.000 0.208 389 K C 2.134 178.820 176.600 0.144 0.000 1.048 389 K CA 1.429 57.759 56.287 0.071 0.000 0.929 389 K CB -0.101 32.442 32.500 0.073 0.000 0.713 389 K HN 0.259 nan 8.250 nan 0.000 0.439 390 A N 1.693 124.597 122.820 0.141 0.000 1.883 390 A HA -0.233 4.084 4.320 -0.005 0.000 0.217 390 A C 2.173 179.848 177.584 0.150 0.000 1.186 390 A CA 1.887 54.046 52.037 0.204 0.000 0.624 390 A CB -0.692 18.338 19.000 0.050 0.000 0.822 390 A HN 0.466 nan 8.150 nan 0.000 0.444 391 R N -0.175 120.366 120.500 0.067 0.000 2.083 391 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 391 R C 2.300 178.596 176.300 -0.008 0.000 1.137 391 R CA 2.039 58.139 56.100 0.000 0.000 0.951 391 R CB -0.301 30.009 30.300 0.017 0.000 0.851 391 R HN 0.552 nan 8.270 nan 0.000 0.434 392 K N 0.209 120.642 120.400 0.056 0.000 2.002 392 K HA -0.200 4.117 4.320 -0.005 0.000 0.209 392 K C 1.645 178.339 176.600 0.156 0.000 1.048 392 K CA 2.101 58.441 56.287 0.088 0.000 0.930 392 K CB 0.059 32.590 32.500 0.051 0.000 0.714 392 K HN 0.481 nan 8.250 nan 0.000 0.438 393 Q N -2.210 117.616 119.800 0.044 0.000 2.194 393 Q HA 0.046 4.382 4.340 -0.005 0.000 0.214 393 Q C 0.226 176.020 176.000 -0.343 0.000 0.838 393 Q CA -0.022 55.684 55.803 -0.162 0.000 0.972 393 Q CB 0.588 29.062 28.738 -0.439 0.000 1.131 393 Q HN 0.328 nan 8.270 nan 0.000 0.498 394 Y N 0.072 120.489 120.300 0.195 0.000 2.476 394 Y HA 0.421 4.968 4.550 -0.005 0.000 0.274 394 Y C 1.099 177.035 175.900 0.059 0.000 1.120 394 Y CA -0.180 57.987 58.100 0.113 0.000 1.214 394 Y CB 0.696 39.123 38.460 -0.056 0.000 1.285 394 Y HN 0.144 nan 8.280 nan 0.000 0.520 395 A N 1.067 123.866 122.820 -0.035 0.000 3.030 395 A HA 0.363 4.680 4.320 -0.005 0.000 0.273 395 A C -1.280 175.934 177.584 -0.616 0.000 1.841 395 A CA 0.531 52.427 52.037 -0.236 0.000 1.479 395 A CB -1.844 17.027 19.000 -0.215 0.000 1.048 395 A HN 0.358 nan 8.150 nan 0.000 0.612 396 Y N -0.303 120.025 120.300 0.046 0.000 2.581 396 Y HA 0.628 5.174 4.550 -0.006 0.000 0.345 396 Y C 0.760 176.676 175.900 0.028 0.000 1.036 396 Y CA -0.074 58.039 58.100 0.022 0.000 1.042 396 Y CB 1.814 40.276 38.460 0.003 0.000 1.289 396 Y HN 1.074 nan 8.280 nan 0.000 0.471 397 G N 0.472 109.368 108.800 0.160 0.000 2.660 397 G HA2 0.262 4.219 3.960 -0.005 0.000 0.247 397 G HA3 0.262 4.219 3.960 -0.005 0.000 0.247 397 G C -0.697 174.215 174.900 0.019 0.000 1.328 397 G CA -0.674 44.480 45.100 0.089 0.000 0.884 397 G HN 1.174 nan 8.290 nan 0.000 0.531 398 A N -0.274 122.537 122.820 -0.015 0.000 2.483 398 A HA 0.580 4.897 4.320 -0.005 0.000 0.238 398 A C 0.615 178.067 177.584 -0.220 0.000 1.070 398 A CA 1.508 53.476 52.037 -0.115 0.000 0.770 398 A CB 0.684 19.612 19.000 -0.120 0.000 1.008 398 A HN 1.195 nan 8.150 nan 0.000 0.497 399 Q N 0.506 120.134 119.800 -0.287 0.000 2.309 399 Q HA 0.448 4.785 4.340 -0.005 0.000 0.264 399 Q C -1.468 174.292 176.000 -0.399 0.000 1.008 399 Q CA -0.605 55.059 55.803 -0.232 0.000 0.853 399 Q CB 0.968 29.645 28.738 -0.102 0.000 1.314 399 Q HN 0.868 nan 8.270 nan 0.000 0.448 400 H N 2.714 121.865 119.070 0.136 0.000 2.727 400 H HA 0.291 4.844 4.556 -0.005 0.000 0.330 400 H C -1.257 174.147 175.328 0.127 0.000 0.986 400 H CA -0.719 55.379 56.048 0.084 0.000 1.251 400 H CB 1.480 31.336 29.762 0.157 0.000 1.493 400 H HN 0.624 nan 8.280 nan 0.000 0.515 401 D N 2.205 122.660 120.400 0.091 0.000 2.210 401 D HA 0.151 4.788 4.640 -0.005 0.000 0.249 401 D C -0.173 176.135 176.300 0.014 0.000 1.062 401 D CA -0.005 54.153 54.000 0.263 0.000 0.891 401 D CB 1.158 42.076 40.800 0.196 0.000 1.186 401 D HN 0.487 nan 8.370 nan 0.000 0.432 402 Y N 1.288 121.896 120.300 0.514 0.000 2.511 402 Y HA 0.249 4.795 4.550 -0.005 0.000 0.356 402 Y C -0.365 175.685 175.900 0.251 0.000 1.002 402 Y CA -0.618 57.676 58.100 0.324 0.000 1.127 402 Y CB 0.092 38.672 38.460 0.200 0.000 1.137 402 Y HN 0.216 nan 8.280 nan 0.000 0.652 403 F N 1.500 121.620 119.950 0.285 0.000 2.611 403 F HA 0.223 4.747 4.527 -0.006 0.000 0.321 403 F C 0.309 176.237 175.800 0.213 0.000 1.208 403 F CA -1.214 56.944 58.000 0.264 0.000 1.249 403 F CB -0.001 39.131 39.000 0.220 0.000 1.514 403 F HN 0.313 nan 8.300 nan 0.000 0.561 404 D N -1.795 118.796 120.400 0.318 0.000 2.501 404 D HA 0.063 4.700 4.640 -0.005 0.000 0.226 404 D C 0.130 176.602 176.300 0.286 0.000 1.198 404 D CA 0.108 54.270 54.000 0.270 0.000 0.830 404 D CB -0.199 40.761 40.800 0.267 0.000 1.014 404 D HN 0.298 nan 8.370 nan 0.000 0.496 405 H N -0.216 118.947 119.070 0.154 0.000 3.029 405 H HA 0.083 4.635 4.556 -0.005 0.000 0.358 405 H C 0.020 175.447 175.328 0.165 0.000 1.129 405 H CA -0.412 55.724 56.048 0.147 0.000 1.230 405 H CB 1.338 31.172 29.762 0.121 0.000 1.827 405 H HN -0.026 nan 8.280 nan 0.000 0.530 406 H N 2.961 121.812 119.070 -0.365 0.000 2.460 406 H HA -0.118 4.435 4.556 -0.005 0.000 0.297 406 H C -0.131 175.222 175.328 0.041 0.000 1.103 406 H CA 2.433 58.381 56.048 -0.165 0.000 1.292 406 H CB 0.654 30.271 29.762 -0.240 0.000 1.376 406 H HN 0.645 nan 8.280 nan 0.000 0.531 407 D N -0.639 119.970 120.400 0.349 0.000 2.680 407 D HA 0.134 4.771 4.640 -0.005 0.000 0.295 407 D C 0.552 177.081 176.300 0.381 0.000 1.097 407 D CA -0.023 54.225 54.000 0.414 0.000 0.952 407 D CB 0.586 41.640 40.800 0.424 0.000 1.491 407 D HN 0.188 nan 8.370 nan 0.000 0.486 408 I N 3.201 124.041 120.570 0.450 0.000 2.301 408 I HA 0.186 4.353 4.170 -0.005 0.000 0.292 408 I C 0.042 176.208 176.117 0.082 0.000 1.046 408 I CA -0.576 60.792 61.300 0.112 0.000 1.282 408 I CB 1.054 38.967 38.000 -0.144 0.000 1.409 408 I HN -0.199 nan 8.210 nan 0.000 0.484 409 V N 2.849 122.762 119.914 -0.001 0.000 3.040 409 V HA 1.091 5.208 4.120 -0.005 0.000 0.312 409 V C -0.115 175.865 176.094 -0.191 0.000 1.115 409 V CA -0.332 61.861 62.300 -0.178 0.000 0.998 409 V CB 1.613 33.125 31.823 -0.519 0.000 1.042 409 V HN 0.796 nan 8.190 nan 0.000 0.433 410 G N 1.110 109.826 108.800 -0.140 0.000 2.682 410 G HA2 0.833 4.790 3.960 -0.005 0.000 0.303 410 G HA3 0.833 4.790 3.960 -0.005 0.000 0.303 410 G C -1.857 173.289 174.900 0.409 0.000 1.341 410 G CA -0.125 44.901 45.100 -0.123 0.000 0.784 410 G HN 2.070 nan 8.290 nan 0.000 0.497 411 W N -1.365 120.054 121.300 0.198 0.000 3.173 411 W HA 0.668 5.325 4.660 -0.006 0.000 0.313 411 W C -0.509 176.108 176.519 0.163 0.000 1.228 411 W CA -0.566 56.957 57.345 0.296 0.000 1.185 411 W CB 0.572 30.183 29.460 0.252 0.000 1.390 411 W HN 0.965 nan 8.180 nan 0.000 0.568 412 T N -0.438 114.361 114.554 0.409 0.000 2.907 412 T HA 0.841 5.188 4.350 -0.005 0.000 0.290 412 T C -0.988 173.859 174.700 0.245 0.000 1.066 412 T CA -1.158 61.081 62.100 0.232 0.000 1.012 412 T CB 2.182 71.166 68.868 0.194 0.000 1.184 412 T HN 0.646 nan 8.240 nan 0.000 0.522 413 R N 0.979 121.591 120.500 0.187 0.000 2.502 413 R HA 0.371 4.708 4.340 -0.005 0.000 0.300 413 R C 0.402 176.800 176.300 0.164 0.000 0.984 413 R CA -0.612 55.569 56.100 0.134 0.000 0.882 413 R CB 1.465 31.835 30.300 0.116 0.000 1.180 413 R HN 0.899 nan 8.270 nan 0.000 0.444 414 E N 1.166 121.438 120.200 0.120 0.000 2.418 414 E HA 0.056 4.402 4.350 -0.005 0.000 0.197 414 E C 0.553 177.250 176.600 0.162 0.000 1.026 414 E CA 0.697 57.173 56.400 0.125 0.000 0.862 414 E CB 0.183 29.931 29.700 0.080 0.000 0.799 414 E HN 0.906 nan 8.360 nan 0.000 0.518 415 G N 1.300 110.200 108.800 0.167 0.000 2.746 415 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.685 415 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.685 415 G C -1.182 173.801 174.900 0.138 0.000 1.350 415 G CA -0.272 44.935 45.100 0.180 0.000 0.837 415 G HN 0.161 nan 8.290 nan 0.000 0.564 416 D N -0.864 119.601 120.400 0.108 0.000 2.819 416 D HA 0.534 5.171 4.640 -0.005 0.000 0.232 416 D C 1.762 178.064 176.300 0.004 0.000 1.160 416 D CA 0.250 54.285 54.000 0.058 0.000 0.858 416 D CB 1.837 42.674 40.800 0.062 0.000 1.610 416 D HN 0.771 nan 8.370 nan 0.000 0.481 417 S N 1.452 117.155 115.700 0.006 0.000 2.387 417 S HA -0.254 4.212 4.470 -0.005 0.000 0.230 417 S C 1.842 176.414 174.600 -0.045 0.000 1.035 417 S CA 1.923 60.118 58.200 -0.008 0.000 1.014 417 S CB -0.499 62.701 63.200 0.001 0.000 0.836 417 S HN 0.495 nan 8.310 nan 0.000 0.466 418 S N 0.861 116.519 115.700 -0.071 0.000 2.423 418 S HA 0.072 4.539 4.470 -0.005 0.000 0.231 418 S C 0.631 175.125 174.600 -0.176 0.000 1.014 418 S CA 0.455 58.589 58.200 -0.110 0.000 0.965 418 S CB -0.707 62.425 63.200 -0.114 0.000 0.785 418 S HN 0.411 nan 8.310 nan 0.000 0.495 419 V N 2.031 121.806 119.914 -0.231 0.000 2.357 419 V HA 0.746 4.863 4.120 -0.005 0.000 0.284 419 V C 0.392 176.380 176.094 -0.176 0.000 1.018 419 V CA -1.072 61.043 62.300 -0.309 0.000 0.841 419 V CB 0.550 31.983 31.823 -0.648 0.000 0.991 419 V HN 0.509 nan 8.190 nan 0.000 0.437 420 A N 4.180 126.915 122.820 -0.142 0.000 2.511 420 A HA 0.412 4.728 4.320 -0.005 0.000 0.242 420 A C 1.138 178.679 177.584 -0.071 0.000 1.069 420 A CA 0.086 52.075 52.037 -0.080 0.000 0.763 420 A CB -0.376 18.585 19.000 -0.066 0.000 1.001 420 A HN 1.094 nan 8.150 nan 0.000 0.498 421 N N -0.365 118.340 118.700 0.008 0.000 2.778 421 N HA -0.184 4.553 4.740 -0.005 0.000 0.249 421 N C 0.407 175.991 175.510 0.124 0.000 1.069 421 N CA 1.386 54.482 53.050 0.076 0.000 0.831 421 N CB -2.121 36.422 38.487 0.092 0.000 1.142 421 N HN 1.050 nan 8.380 nan 0.000 0.573 422 S N -0.594 115.148 115.700 0.069 0.000 2.589 422 S HA 0.611 5.077 4.470 -0.005 0.000 0.265 422 S C 0.941 175.663 174.600 0.205 0.000 1.342 422 S CA 0.263 58.560 58.200 0.163 0.000 1.005 422 S CB 1.858 65.147 63.200 0.148 0.000 0.909 422 S HN 1.196 nan 8.310 nan 0.000 0.555 423 G N -0.234 108.690 108.800 0.206 0.000 2.528 423 G HA2 0.458 4.415 3.960 -0.005 0.000 0.681 423 G HA3 0.458 4.415 3.960 -0.005 0.000 0.681 423 G C -1.416 173.383 174.900 -0.168 0.000 1.340 423 G CA -0.523 44.654 45.100 0.128 0.000 0.855 423 G HN 1.887 nan 8.290 nan 0.000 0.649 424 L N -1.539 119.670 121.223 -0.023 0.000 2.775 424 L HA 1.057 5.394 4.340 -0.005 0.000 0.263 424 L C -0.300 176.627 176.870 0.096 0.000 1.017 424 L CA -0.689 54.056 54.840 -0.157 0.000 0.891 424 L CB 1.451 43.419 42.059 -0.151 0.000 1.482 424 L HN 2.382 nan 8.230 nan 0.000 0.410 425 A N 0.865 123.648 122.820 -0.061 0.000 2.457 425 A HA 0.957 5.274 4.320 -0.005 0.000 0.283 425 A C -0.473 176.855 177.584 -0.426 0.000 1.166 425 A CA 0.112 51.918 52.037 -0.385 0.000 0.740 425 A CB 0.851 19.157 19.000 -1.157 0.000 1.181 425 A HN 1.530 nan 8.150 nan 0.000 0.446 426 A N 2.561 125.021 122.820 -0.599 0.000 2.305 426 A HA 0.828 5.145 4.320 -0.005 0.000 0.322 426 A C -0.705 176.391 177.584 -0.813 0.000 1.187 426 A CA -0.353 51.224 52.037 -0.767 0.000 0.825 426 A CB 0.621 18.925 19.000 -1.162 0.000 1.164 426 A HN 0.912 nan 8.150 nan 0.000 0.498 427 L N 3.316 124.238 121.223 -0.502 0.000 2.438 427 L HA 0.593 4.930 4.340 -0.005 0.000 0.270 427 L C -0.851 175.890 176.870 -0.215 0.000 0.972 427 L CA -0.497 54.150 54.840 -0.322 0.000 0.831 427 L CB 1.870 43.858 42.059 -0.118 0.000 1.273 427 L HN 0.820 nan 8.230 nan 0.000 0.405 428 I N -0.069 120.414 120.570 -0.146 0.000 2.608 428 I HA 0.719 4.886 4.170 -0.005 0.000 0.295 428 I C -0.853 175.292 176.117 0.047 0.000 1.049 428 I CA -0.365 60.914 61.300 -0.035 0.000 1.063 428 I CB 2.434 40.448 38.000 0.025 0.000 1.248 428 I HN 0.464 nan 8.210 nan 0.000 0.424 429 T N 2.519 117.127 114.554 0.091 0.000 2.881 429 T HA 0.215 4.562 4.350 -0.005 0.000 0.290 429 T C 0.224 175.100 174.700 0.293 0.000 1.000 429 T CA -0.274 61.930 62.100 0.174 0.000 0.978 429 T CB 1.643 70.594 68.868 0.140 0.000 0.997 429 T HN 0.863 nan 8.240 nan 0.000 0.443 430 D N 3.393 124.011 120.400 0.363 0.000 2.084 430 D HA 0.101 4.738 4.640 -0.005 0.000 0.194 430 D C 1.300 177.861 176.300 0.434 0.000 0.990 430 D CA 2.138 56.436 54.000 0.497 0.000 0.826 430 D CB -0.130 40.922 40.800 0.420 0.000 0.971 430 D HN 0.688 nan 8.370 nan 0.000 0.453 431 G N -1.149 107.831 108.800 0.299 0.000 3.267 431 G HA2 0.394 4.351 3.960 -0.005 0.000 0.200 431 G HA3 0.394 4.351 3.960 -0.005 0.000 0.200 431 G C -2.358 172.631 174.900 0.149 0.000 1.603 431 G CA -0.518 44.699 45.100 0.195 0.000 0.753 431 G HN 0.076 nan 8.290 nan 0.000 0.755 432 P HA 0.231 nan 4.420 nan 0.000 0.266 432 P C 0.527 177.882 177.300 0.092 0.000 1.195 432 P CA 0.267 63.425 63.100 0.097 0.000 0.768 432 P CB 0.785 32.544 31.700 0.098 0.000 0.838 433 G N 1.264 110.106 108.800 0.070 0.000 2.570 433 G HA2 0.526 4.483 3.960 -0.005 0.000 0.276 433 G HA3 0.526 4.483 3.960 -0.005 0.000 0.276 433 G C 0.151 175.070 174.900 0.033 0.000 1.346 433 G CA 0.117 45.254 45.100 0.062 0.000 1.034 433 G HN 0.782 nan 8.290 nan 0.000 0.512 434 G N -2.477 106.336 108.800 0.021 0.000 2.368 434 G HA2 0.627 4.584 3.960 -0.005 0.000 0.269 434 G HA3 0.627 4.584 3.960 -0.005 0.000 0.269 434 G C -1.119 173.706 174.900 -0.125 0.000 1.291 434 G CA 0.243 45.319 45.100 -0.040 0.000 0.903 434 G HN 1.895 nan 8.290 nan 0.000 0.483 435 A N -0.639 122.036 122.820 -0.243 0.000 2.566 435 A HA 0.941 5.258 4.320 -0.005 0.000 0.292 435 A C -0.865 176.566 177.584 -0.255 0.000 1.112 435 A CA -0.313 51.471 52.037 -0.421 0.000 0.707 435 A CB 2.220 20.693 19.000 -0.879 0.000 1.302 435 A HN 0.968 nan 8.150 nan 0.000 0.409 436 K N 0.724 121.001 120.400 -0.206 0.000 2.525 436 K HA 0.383 4.700 4.320 -0.005 0.000 0.254 436 K C -1.148 175.409 176.600 -0.072 0.000 0.934 436 K CA -0.643 55.573 56.287 -0.117 0.000 0.802 436 K CB 1.687 34.124 32.500 -0.105 0.000 1.295 436 K HN 0.745 nan 8.250 nan 0.000 0.433 437 R N 4.142 124.634 120.500 -0.014 0.000 2.265 437 R HA 0.394 4.731 4.340 -0.005 0.000 0.314 437 R C -0.379 176.032 176.300 0.185 0.000 1.053 437 R CA -0.024 56.151 56.100 0.124 0.000 0.931 437 R CB 0.844 31.235 30.300 0.151 0.000 1.024 437 R HN 0.572 nan 8.270 nan 0.000 0.457 438 M N 2.748 122.399 119.600 0.086 0.000 2.518 438 M HA 0.237 4.714 4.480 -0.005 0.000 0.300 438 M C -1.089 174.865 176.300 -0.578 0.000 1.175 438 M CA -1.109 53.901 55.300 -0.483 0.000 0.890 438 M CB 2.270 34.512 32.600 -0.596 0.000 1.710 438 M HN 0.365 nan 8.290 nan 0.000 0.453 439 Y N 2.175 121.761 120.300 -1.189 0.000 2.365 439 Y HA 0.419 4.966 4.550 -0.005 0.000 0.340 439 Y C 0.396 175.972 175.900 -0.541 0.000 1.016 439 Y CA -0.581 56.714 58.100 -1.343 0.000 1.196 439 Y CB 0.931 38.462 38.460 -1.549 0.000 1.167 439 Y HN 0.442 nan 8.280 nan 0.000 0.509 440 V N 2.629 122.026 119.914 -0.861 0.000 3.427 440 V HA 0.610 4.727 4.120 -0.005 0.000 0.305 440 V C 0.505 176.242 176.094 -0.594 0.000 1.412 440 V CA 0.098 62.088 62.300 -0.517 0.000 1.086 440 V CB -0.365 31.232 31.823 -0.376 0.000 0.964 440 V HN 1.340 nan 8.190 nan 0.000 0.439 441 G N 1.489 109.484 108.800 -1.342 0.000 3.421 441 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.686 441 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.686 441 G C 0.309 175.091 174.900 -0.198 0.000 1.056 441 G CA 0.020 44.697 45.100 -0.705 0.000 0.891 441 G HN 0.418 nan 8.290 nan 0.000 0.514 442 R N 1.935 122.533 120.500 0.163 0.000 2.226 442 R HA -0.217 4.120 4.340 -0.005 0.000 0.246 442 R C 2.595 178.954 176.300 0.097 0.000 1.161 442 R CA 2.501 58.719 56.100 0.197 0.000 0.997 442 R CB -0.242 30.204 30.300 0.243 0.000 0.870 442 R HN 0.941 nan 8.270 nan 0.000 0.465 443 Q N 0.160 120.006 119.800 0.077 0.000 2.291 443 Q HA -0.135 4.202 4.340 -0.005 0.000 0.206 443 Q C 0.315 176.360 176.000 0.075 0.000 0.976 443 Q CA 1.792 57.640 55.803 0.074 0.000 0.875 443 Q CB -0.306 28.479 28.738 0.077 0.000 0.927 443 Q HN 0.575 nan 8.270 nan 0.000 0.450 444 N N 0.357 119.093 118.700 0.060 0.000 2.401 444 N HA 0.411 5.148 4.740 -0.005 0.000 0.264 444 N C -0.565 174.953 175.510 0.014 0.000 1.238 444 N CA -0.089 53.014 53.050 0.088 0.000 0.889 444 N CB 0.802 39.417 38.487 0.214 0.000 1.196 444 N HN 0.152 nan 8.380 nan 0.000 0.511 445 A N 0.533 123.360 122.820 0.011 0.000 2.498 445 A HA 0.463 4.780 4.320 -0.005 0.000 0.239 445 A C 1.527 179.110 177.584 -0.002 0.000 1.068 445 A CA 0.898 52.931 52.037 -0.007 0.000 0.766 445 A CB -0.317 18.703 19.000 0.033 0.000 1.003 445 A HN 0.605 nan 8.150 nan 0.000 0.497 446 G N 1.161 109.943 108.800 -0.030 0.000 2.179 446 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.260 446 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.260 446 G C 0.025 174.929 174.900 0.006 0.000 0.977 446 G CA 0.586 45.678 45.100 -0.012 0.000 0.641 446 G HN 0.900 nan 8.290 nan 0.000 0.533 447 E N 0.423 120.624 120.200 0.001 0.000 2.318 447 E HA 0.528 4.874 4.350 -0.005 0.000 0.265 447 E C -0.269 176.379 176.600 0.079 0.000 1.069 447 E CA -0.061 56.401 56.400 0.104 0.000 0.893 447 E CB 0.801 30.668 29.700 0.278 0.000 1.076 447 E HN 0.137 nan 8.360 nan 0.000 0.414 448 T N 1.757 116.444 114.554 0.222 0.000 2.756 448 T HA 0.265 4.612 4.350 -0.005 0.000 0.290 448 T C -1.045 173.924 174.700 0.448 0.000 0.985 448 T CA -0.715 61.502 62.100 0.194 0.000 0.955 448 T CB 0.210 69.160 68.868 0.137 0.000 0.930 448 T HN 0.254 nan 8.240 nan 0.000 0.451 449 W N 2.260 123.565 121.300 0.008 0.000 2.578 449 W HA 0.507 5.165 4.660 -0.003 0.000 0.346 449 W C 0.506 177.063 176.519 0.064 0.000 1.075 449 W CA -0.785 56.623 57.345 0.104 0.000 1.233 449 W CB 0.577 30.155 29.460 0.197 0.000 1.358 449 W HN 0.568 nan 8.180 nan 0.000 0.574 450 H N 1.061 120.356 119.070 0.376 0.000 2.768 450 H HA 0.064 4.617 4.556 -0.005 0.000 0.371 450 H C -0.930 174.426 175.328 0.047 0.000 1.151 450 H CA -0.797 55.418 56.048 0.279 0.000 1.165 450 H CB 2.244 32.068 29.762 0.102 0.000 1.722 450 H HN 0.182 nan 8.280 nan 0.000 0.543 451 D N 2.784 123.130 120.400 -0.091 0.000 2.349 451 D HA -0.047 4.590 4.640 -0.005 0.000 0.266 451 D C 1.223 177.380 176.300 -0.238 0.000 1.293 451 D CA 0.133 53.814 54.000 -0.531 0.000 0.926 451 D CB 0.133 40.587 40.800 -0.576 0.000 1.090 451 D HN 0.526 nan 8.370 nan 0.000 0.502 452 I N 3.111 123.531 120.570 -0.250 0.000 2.454 452 I HA -0.269 3.898 4.170 -0.005 0.000 0.254 452 I C 1.881 177.915 176.117 -0.138 0.000 1.156 452 I CA 1.436 62.628 61.300 -0.180 0.000 1.433 452 I CB 0.121 37.989 38.000 -0.220 0.000 1.082 452 I HN 0.495 nan 8.210 nan 0.000 0.432 453 T N -2.384 112.072 114.554 -0.163 0.000 3.085 453 T HA 0.114 4.460 4.350 -0.005 0.000 0.263 453 T C 1.613 176.262 174.700 -0.085 0.000 1.127 453 T CA 0.609 62.640 62.100 -0.116 0.000 1.103 453 T CB -0.097 68.698 68.868 -0.122 0.000 0.921 453 T HN 0.583 nan 8.240 nan 0.000 0.510 454 G N 1.871 110.615 108.800 -0.094 0.000 2.189 454 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.267 454 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.267 454 G C 0.891 175.769 174.900 -0.038 0.000 0.975 454 G CA 0.397 45.465 45.100 -0.053 0.000 0.644 454 G HN 0.542 nan 8.290 nan 0.000 0.537 455 N N 0.054 118.721 118.700 -0.054 0.000 2.453 455 N HA 0.007 4.744 4.740 -0.005 0.000 0.183 455 N C 1.017 176.522 175.510 -0.008 0.000 1.041 455 N CA 0.904 53.938 53.050 -0.026 0.000 0.900 455 N CB 0.025 38.493 38.487 -0.031 0.000 0.961 455 N HN 0.496 nan 8.380 nan 0.000 0.443 456 R N -0.343 120.145 120.500 -0.020 0.000 2.575 456 R HA 0.216 4.553 4.340 -0.005 0.000 0.293 456 R C 0.501 176.842 176.300 0.068 0.000 0.983 456 R CA -0.106 56.015 56.100 0.035 0.000 0.887 456 R CB 1.689 32.034 30.300 0.075 0.000 1.184 456 R HN 0.095 nan 8.270 nan 0.000 0.445 457 S N 0.843 116.595 115.700 0.086 0.000 2.470 457 S HA 0.019 4.486 4.470 -0.005 0.000 0.222 457 S C 0.296 175.005 174.600 0.182 0.000 1.024 457 S CA -0.053 58.218 58.200 0.119 0.000 0.931 457 S CB 0.101 63.344 63.200 0.071 0.000 0.791 457 S HN 0.514 nan 8.310 nan 0.000 0.513 458 E N 4.021 124.296 120.200 0.125 0.000 2.415 458 E HA 0.262 4.608 4.350 -0.005 0.000 0.263 458 E C -2.288 174.345 176.600 0.055 0.000 0.995 458 E CA -1.402 55.041 56.400 0.072 0.000 0.915 458 E CB 0.272 29.961 29.700 -0.020 0.000 0.951 458 E HN 0.385 nan 8.360 nan 0.000 0.449 459 P HA 0.170 nan 4.420 nan 0.000 0.279 459 P C -0.862 176.308 177.300 -0.217 0.000 1.252 459 P CA -0.459 62.393 63.100 -0.413 0.000 0.811 459 P CB 1.086 32.507 31.700 -0.465 0.000 1.035 460 V N 1.953 121.738 119.914 -0.215 0.000 2.531 460 V HA 0.209 4.326 4.120 -0.005 0.000 0.301 460 V C 0.126 176.070 176.094 -0.250 0.000 1.034 460 V CA -0.752 61.362 62.300 -0.309 0.000 0.865 460 V CB 2.153 33.623 31.823 -0.588 0.000 0.995 460 V HN 0.259 nan 8.190 nan 0.000 0.424 461 V N 5.898 125.661 119.914 -0.252 0.000 2.394 461 V HA 0.431 4.548 4.120 -0.005 0.000 0.282 461 V C 0.059 175.991 176.094 -0.270 0.000 1.031 461 V CA -0.651 61.531 62.300 -0.197 0.000 0.881 461 V CB 1.633 33.384 31.823 -0.121 0.000 0.982 461 V HN 0.573 nan 8.190 nan 0.000 0.451 462 I N 5.346 125.741 120.570 -0.292 0.000 2.471 462 I HA 0.190 4.357 4.170 -0.005 0.000 0.286 462 I C 0.620 176.651 176.117 -0.144 0.000 1.079 462 I CA -0.250 60.873 61.300 -0.295 0.000 1.398 462 I CB 0.402 38.169 38.000 -0.389 0.000 1.403 462 I HN 0.833 nan 8.210 nan 0.000 0.530 463 N N 4.173 122.823 118.700 -0.083 0.000 2.294 463 N HA -0.001 4.736 4.740 -0.005 0.000 0.248 463 N C 0.981 176.499 175.510 0.013 0.000 1.300 463 N CA 0.074 53.108 53.050 -0.027 0.000 0.925 463 N CB 0.099 38.581 38.487 -0.008 0.000 1.188 463 N HN 0.554 nan 8.380 nan 0.000 0.512 464 S N -0.993 114.719 115.700 0.020 0.000 2.402 464 S HA -0.217 4.250 4.470 -0.005 0.000 0.233 464 S C 0.990 175.637 174.600 0.078 0.000 1.030 464 S CA 1.301 59.523 58.200 0.036 0.000 1.003 464 S CB -0.674 62.541 63.200 0.023 0.000 0.813 464 S HN 0.738 nan 8.310 nan 0.000 0.477 465 E N 0.830 121.102 120.200 0.119 0.000 2.489 465 E HA 0.292 4.639 4.350 -0.005 0.000 0.193 465 E C 1.166 177.974 176.600 0.347 0.000 1.057 465 E CA 0.164 56.690 56.400 0.208 0.000 0.866 465 E CB -0.145 29.679 29.700 0.206 0.000 0.916 465 E HN 0.728 nan 8.360 nan 0.000 0.500 466 G N 1.034 109.976 108.800 0.237 0.000 2.132 466 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.234 466 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.234 466 G C -0.458 174.497 174.900 0.092 0.000 0.989 466 G CA -0.125 45.062 45.100 0.146 0.000 0.676 466 G HN 0.155 nan 8.290 nan 0.000 0.522 467 W N -0.260 121.061 121.300 0.034 0.000 2.509 467 W HA 0.676 5.333 4.660 -0.005 0.000 0.351 467 W C 0.605 177.010 176.519 -0.189 0.000 1.107 467 W CA 0.430 57.771 57.345 -0.006 0.000 1.264 467 W CB 2.045 31.507 29.460 0.002 0.000 1.312 467 W HN 0.590 nan 8.180 nan 0.000 0.608 468 G N 0.688 109.496 108.800 0.012 0.000 2.696 468 G HA2 0.471 4.428 3.960 -0.005 0.000 0.295 468 G HA3 0.471 4.428 3.960 -0.005 0.000 0.295 468 G C -2.002 172.551 174.900 -0.579 0.000 1.398 468 G CA -0.846 43.943 45.100 -0.518 0.000 0.920 468 G HN 0.356 nan 8.290 nan 0.000 0.492 469 E N 0.955 120.732 120.200 -0.705 0.000 2.101 469 E HA 0.558 4.905 4.350 -0.005 0.000 0.260 469 E C -1.131 175.088 176.600 -0.634 0.000 0.897 469 E CA -0.615 55.510 56.400 -0.459 0.000 0.744 469 E CB 0.441 29.998 29.700 -0.239 0.000 1.140 469 E HN 0.230 nan 8.360 nan 0.000 0.419 470 F N 2.361 122.156 119.950 -0.259 0.000 2.399 470 F HA 0.428 4.952 4.527 -0.005 0.000 0.328 470 F C 0.806 176.483 175.800 -0.205 0.000 1.084 470 F CA -0.520 57.297 58.000 -0.305 0.000 1.053 470 F CB 1.150 39.931 39.000 -0.364 0.000 1.209 470 F HN 0.419 nan 8.300 nan 0.000 0.502 471 H N 0.248 119.401 119.070 0.138 0.000 2.679 471 H HA 0.708 5.261 4.556 -0.005 0.000 0.367 471 H C -1.228 174.237 175.328 0.228 0.000 1.162 471 H CA -0.908 55.229 56.048 0.149 0.000 1.181 471 H CB 2.670 32.489 29.762 0.095 0.000 1.693 471 H HN 0.464 nan 8.280 nan 0.000 0.538 472 V N 2.667 122.711 119.914 0.217 0.000 2.888 472 V HA 0.223 4.340 4.120 -0.005 0.000 0.309 472 V C -0.855 175.305 176.094 0.110 0.000 1.114 472 V CA -0.806 61.578 62.300 0.139 0.000 0.940 472 V CB 2.212 34.077 31.823 0.070 0.000 1.021 472 V HN 0.731 nan 8.190 nan 0.000 0.426 473 N N 2.916 121.669 118.700 0.088 0.000 2.445 473 N HA 0.403 5.140 4.740 -0.005 0.000 0.264 473 N C 0.306 175.861 175.510 0.076 0.000 1.227 473 N CA 0.472 53.568 53.050 0.076 0.000 0.963 473 N CB 1.356 39.880 38.487 0.062 0.000 1.188 473 N HN 0.978 nan 8.380 nan 0.000 0.491 474 G N -1.276 107.566 108.800 0.070 0.000 2.432 474 G HA2 0.342 4.299 3.960 -0.005 0.000 0.239 474 G HA3 0.342 4.299 3.960 -0.005 0.000 0.239 474 G C 0.847 175.806 174.900 0.099 0.000 1.291 474 G CA 0.111 45.258 45.100 0.079 0.000 0.863 474 G HN 0.771 nan 8.290 nan 0.000 0.560 475 G N -0.261 108.634 108.800 0.158 0.000 2.390 475 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.299 475 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.299 475 G C 0.448 175.507 174.900 0.265 0.000 1.002 475 G CA 1.051 46.321 45.100 0.282 0.000 0.979 475 G HN 1.323 nan 8.290 nan 0.000 0.513 476 S N -2.301 113.497 115.700 0.163 0.000 2.732 476 S HA 0.814 5.280 4.470 -0.005 0.000 0.293 476 S C -0.653 173.962 174.600 0.025 0.000 1.159 476 S CA 0.084 58.337 58.200 0.088 0.000 0.847 476 S CB 2.389 65.628 63.200 0.065 0.000 1.169 476 S HN 1.524 nan 8.310 nan 0.000 0.501 477 V N 1.366 121.267 119.914 -0.022 0.000 2.789 477 V HA 0.870 4.987 4.120 -0.005 0.000 0.311 477 V C -1.275 174.760 176.094 -0.098 0.000 1.073 477 V CA -0.102 62.155 62.300 -0.071 0.000 0.921 477 V CB 1.973 33.741 31.823 -0.091 0.000 1.009 477 V HN 0.848 nan 8.190 nan 0.000 0.426 478 S N 6.776 122.393 115.700 -0.138 0.000 2.614 478 S HA 0.681 5.148 4.470 -0.005 0.000 0.288 478 S C -0.875 173.549 174.600 -0.294 0.000 1.137 478 S CA -0.351 57.713 58.200 -0.228 0.000 0.992 478 S CB 1.332 64.445 63.200 -0.144 0.000 1.026 478 S HN 0.641 nan 8.310 nan 0.000 0.486 479 I N 3.671 124.015 120.570 -0.377 0.000 2.466 479 I HA 0.328 4.495 4.170 -0.005 0.000 0.279 479 I C -1.373 174.524 176.117 -0.366 0.000 1.033 479 I CA -0.569 60.544 61.300 -0.311 0.000 1.123 479 I CB 0.804 38.668 38.000 -0.227 0.000 1.237 479 I HN 0.556 nan 8.210 nan 0.000 0.460 480 Y N 5.825 126.016 120.300 -0.181 0.000 2.313 480 Y HA 0.534 5.081 4.550 -0.005 0.000 0.332 480 Y C 0.466 176.153 175.900 -0.354 0.000 1.071 480 Y CA -0.570 57.481 58.100 -0.081 0.000 1.169 480 Y CB 1.410 39.999 38.460 0.214 0.000 1.192 480 Y HN 0.357 nan 8.280 nan 0.000 0.487 481 V N 0.511 120.149 119.914 -0.461 0.000 3.160 481 V HA 0.553 4.670 4.120 -0.005 0.000 0.310 481 V C -0.771 174.689 176.094 -1.057 0.000 1.181 481 V CA -1.117 60.506 62.300 -1.129 0.000 1.047 481 V CB 1.911 32.842 31.823 -1.488 0.000 1.068 481 V HN 0.725 nan 8.190 nan 0.000 0.441 482 Q N 0.000 119.135 119.800 -1.109 0.000 2.315 482 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 482 Q CA 0.000 55.530 55.803 -0.455 0.000 1.022 482 Q CB 0.000 28.643 28.738 -0.158 0.000 1.108 482 Q HN 0.000 nan 8.270 nan 0.000 0.481