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 3lck_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.443 176.600 -0.261 0.000 0.988 231 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 231 K CB 0.000 32.435 32.500 -0.107 0.000 1.064 232 P HA -0.056 nan 4.420 nan 0.000 0.268 232 P C 0.865 177.699 177.300 -0.777 0.000 1.208 232 P CA -0.243 62.292 63.100 -0.942 0.000 0.777 232 P CB 0.316 30.845 31.700 -1.951 0.000 0.875 233 W N 2.006 123.016 121.300 -0.484 0.000 2.364 233 W HA -0.159 4.502 4.660 0.000 0.000 0.281 233 W C 1.265 177.753 176.519 -0.052 0.000 1.219 233 W CA 0.740 57.994 57.345 -0.152 0.000 1.220 233 W CB -1.646 27.823 29.460 0.014 0.000 1.127 233 W HN 0.505 nan 8.180 nan 0.000 0.556 234 W N 1.586 122.441 121.300 -0.741 0.000 2.825 234 W HA 0.195 4.855 4.660 0.000 0.000 0.243 234 W C 1.298 177.689 176.519 -0.212 0.000 1.293 234 W CA 1.201 58.168 57.345 -0.630 0.000 1.403 234 W CB -1.046 27.817 29.460 -0.995 0.000 1.134 234 W HN -0.053 nan 8.180 nan 0.000 0.666 235 E N 0.081 120.092 120.200 -0.316 0.000 2.485 235 E HA -0.017 4.333 4.350 0.000 0.000 0.213 235 E C -0.340 176.222 176.600 -0.064 0.000 0.923 235 E CA -0.187 56.133 56.400 -0.134 0.000 1.054 235 E CB 0.059 29.641 29.700 -0.197 0.000 1.077 235 E HN 0.091 nan 8.360 nan 0.000 0.509 236 D N 2.420 122.795 120.400 -0.042 0.000 2.450 236 D HA -0.073 4.567 4.640 0.000 0.000 0.247 236 D C 1.357 177.721 176.300 0.106 0.000 1.162 236 D CA 0.153 54.202 54.000 0.082 0.000 0.879 236 D CB 0.804 41.693 40.800 0.147 0.000 1.163 236 D HN -0.003 nan 8.370 nan 0.000 0.472 237 E N 4.019 124.243 120.200 0.040 0.000 2.338 237 E HA -0.182 4.168 4.350 0.000 0.000 0.197 237 E C 1.073 177.521 176.600 -0.252 0.000 1.007 237 E CA 0.784 57.072 56.400 -0.188 0.000 0.849 237 E CB -0.221 29.203 29.700 -0.460 0.000 0.774 237 E HN 0.721 nan 8.360 nan 0.000 0.506 238 W N 1.527 122.823 121.300 -0.007 0.000 2.942 238 W HA 0.172 4.832 4.660 0.000 0.000 0.263 238 W C 0.511 177.057 176.519 0.046 0.000 1.296 238 W CA -0.480 56.859 57.345 -0.010 0.000 1.504 238 W CB 0.239 29.691 29.460 -0.014 0.000 1.096 238 W HN 0.076 nan 8.180 nan 0.000 0.639 239 E N 1.830 122.197 120.200 0.277 0.000 2.376 239 E HA 0.177 4.527 4.350 0.000 0.000 0.266 239 E C -0.334 176.400 176.600 0.223 0.000 1.009 239 E CA 0.229 56.782 56.400 0.255 0.000 0.902 239 E CB 0.844 30.738 29.700 0.323 0.000 0.972 239 E HN -0.095 nan 8.360 nan 0.000 0.439 240 V N 1.888 121.932 119.914 0.217 0.000 2.962 240 V HA 0.695 4.815 4.120 0.000 0.000 0.313 240 V C -2.571 173.631 176.094 0.181 0.000 1.099 240 V CA -2.756 59.685 62.300 0.235 0.000 0.971 240 V CB 1.633 33.661 31.823 0.342 0.000 1.028 240 V HN 0.599 nan 8.190 nan 0.000 0.430 241 P HA 0.229 nan 4.420 nan 0.000 0.265 241 P C 0.476 177.829 177.300 0.087 0.000 1.193 241 P CA 0.035 63.189 63.100 0.089 0.000 0.765 241 P CB 0.488 32.237 31.700 0.082 0.000 0.823 242 R N 2.275 122.793 120.500 0.031 0.000 2.193 242 R HA -0.169 4.171 4.340 0.000 0.000 0.229 242 R C 0.948 177.283 176.300 0.058 0.000 1.110 242 R CA 1.375 57.505 56.100 0.050 0.000 0.988 242 R CB -0.003 30.269 30.300 -0.046 0.000 0.871 242 R HN 0.442 nan 8.270 nan 0.000 0.458 243 E N -0.741 119.474 120.200 0.025 0.000 2.409 243 E HA -0.108 4.242 4.350 0.000 0.000 0.198 243 E C 1.592 178.181 176.600 -0.019 0.000 1.024 243 E CA 1.539 57.940 56.400 0.002 0.000 0.861 243 E CB -0.042 29.653 29.700 -0.009 0.000 0.788 243 E HN 0.444 nan 8.360 nan 0.000 0.521 244 T N -1.979 112.571 114.554 -0.006 0.000 3.160 244 T HA 0.092 4.442 4.350 0.000 0.000 0.257 244 T C 0.562 175.204 174.700 -0.096 0.000 1.147 244 T CA 0.139 62.162 62.100 -0.128 0.000 1.064 244 T CB -0.100 68.686 68.868 -0.136 0.000 0.949 244 T HN -0.053 nan 8.240 nan 0.000 0.526 245 L N 0.813 122.056 121.223 0.033 0.000 2.346 245 L HA 0.600 4.940 4.340 0.000 0.000 0.274 245 L C -0.240 176.636 176.870 0.011 0.000 1.007 245 L CA -1.051 53.825 54.840 0.060 0.000 0.818 245 L CB 2.225 44.361 42.059 0.129 0.000 1.284 245 L HN -0.027 nan 8.230 nan 0.000 0.424 246 K N 3.930 124.334 120.400 0.006 0.000 2.502 246 K HA 0.499 4.819 4.320 0.000 0.000 0.254 246 K C -1.358 175.224 176.600 -0.029 0.000 0.947 246 K CA -0.568 55.714 56.287 -0.008 0.000 0.834 246 K CB 1.247 33.765 32.500 0.030 0.000 1.112 246 K HN 0.554 nan 8.250 nan 0.000 0.427 247 L N 5.156 126.293 121.223 -0.144 0.000 2.313 247 L HA 0.186 4.526 4.340 0.000 0.000 0.282 247 L C 0.873 177.768 176.870 0.041 0.000 1.092 247 L CA -0.503 54.217 54.840 -0.200 0.000 0.831 247 L CB 1.254 42.839 42.059 -0.791 0.000 1.159 247 L HN 0.528 nan 8.230 nan 0.000 0.442 248 V N 1.709 121.763 119.914 0.233 0.000 2.908 248 V HA 0.095 4.215 4.120 0.000 0.000 0.240 248 V C 0.554 176.857 176.094 0.347 0.000 1.117 248 V CA 0.524 62.986 62.300 0.270 0.000 1.133 248 V CB 0.388 32.341 31.823 0.217 0.000 0.857 248 V HN 0.807 nan 8.190 nan 0.000 0.478 249 E N 0.880 121.272 120.200 0.321 0.000 2.241 249 E HA 0.350 4.700 4.350 0.000 0.000 0.263 249 E C -0.528 175.936 176.600 -0.227 0.000 0.882 249 E CA -0.683 55.755 56.400 0.063 0.000 0.769 249 E CB 1.683 31.398 29.700 0.024 0.000 1.185 249 E HN 0.228 nan 8.360 nan 0.000 0.415 250 R N 5.030 125.009 120.500 -0.869 0.000 2.347 250 R HA 0.184 4.524 4.340 0.000 0.000 0.304 250 R C 0.549 176.521 176.300 -0.547 0.000 1.072 250 R CA 0.025 55.333 56.100 -1.319 0.000 0.980 250 R CB 0.508 29.814 30.300 -1.657 0.000 0.986 250 R HN 0.679 nan 8.270 nan 0.000 0.448 251 L N 3.001 124.010 121.223 -0.358 0.000 2.416 251 L HA 0.339 4.679 4.340 0.000 0.000 0.216 251 L C 1.041 177.822 176.870 -0.149 0.000 1.098 251 L CA 0.319 55.059 54.840 -0.166 0.000 0.840 251 L CB 0.452 42.476 42.059 -0.058 0.000 0.981 251 L HN 0.809 nan 8.230 nan 0.000 0.462 252 G N -0.509 108.182 108.800 -0.183 0.000 2.632 252 G HA2 0.677 4.638 3.960 0.000 0.000 0.292 252 G HA3 0.677 4.638 3.960 0.000 0.000 0.292 252 G C -2.108 172.733 174.900 -0.099 0.000 1.465 252 G CA 0.079 45.112 45.100 -0.111 0.000 0.824 252 G HN 0.005 nan 8.290 nan 0.000 0.509 253 A N -0.629 122.155 122.820 -0.060 0.000 2.488 253 A HA 1.016 5.336 4.320 0.000 0.000 0.298 253 A C 0.068 177.639 177.584 -0.023 0.000 1.044 253 A CA 0.187 52.207 52.037 -0.027 0.000 0.693 253 A CB 1.824 20.799 19.000 -0.040 0.000 1.272 253 A HN 2.214 nan 8.150 nan 0.000 0.402 254 G N -0.675 108.116 108.800 -0.014 0.000 2.749 254 G HA2 0.445 4.405 3.960 0.000 0.000 0.300 254 G HA3 0.445 4.405 3.960 0.000 0.000 0.300 254 G C 0.345 175.163 174.900 -0.137 0.000 1.352 254 G CA 0.278 45.341 45.100 -0.063 0.000 0.789 254 G HN 0.762 nan 8.290 nan 0.000 0.509 255 Q N -1.347 118.263 119.800 -0.317 0.000 2.181 255 Q HA -0.059 4.281 4.340 0.000 0.000 0.205 255 Q C 0.994 176.661 176.000 -0.554 0.000 0.980 255 Q CA 1.775 57.249 55.803 -0.549 0.000 0.862 255 Q CB -0.161 28.027 28.738 -0.917 0.000 0.905 255 Q HN 0.427 nan 8.270 nan 0.000 0.429 256 F N -1.132 118.836 119.950 0.030 0.000 2.653 256 F HA 0.445 4.973 4.527 0.000 0.000 0.304 256 F C 0.900 176.712 175.800 0.020 0.000 1.092 256 F CA 0.377 58.394 58.000 0.028 0.000 1.279 256 F CB 1.127 40.167 39.000 0.066 0.000 1.044 256 F HN 0.136 nan 8.300 nan 0.000 0.564 257 G N 0.000 108.884 108.800 0.139 0.000 2.302 257 G HA2 0.186 4.147 3.960 0.000 0.000 0.264 257 G HA3 0.186 4.147 3.960 0.000 0.000 0.264 257 G C -1.395 173.589 174.900 0.141 0.000 1.335 257 G CA -1.018 44.158 45.100 0.128 0.000 0.982 257 G HN 0.050 nan 8.290 nan 0.000 0.473 258 E N -1.825 118.490 120.200 0.193 0.000 2.416 258 E HA 0.624 4.974 4.350 0.000 0.000 0.273 258 E C -1.401 175.348 176.600 0.250 0.000 0.935 258 E CA -0.986 55.532 56.400 0.198 0.000 0.784 258 E CB 3.248 33.125 29.700 0.295 0.000 1.301 258 E HN 0.798 nan 8.360 nan 0.000 0.454 259 V N 1.816 121.820 119.914 0.151 0.000 2.487 259 V HA 0.550 4.670 4.120 0.000 0.000 0.298 259 V C -1.911 174.240 176.094 0.095 0.000 1.028 259 V CA -0.347 62.049 62.300 0.160 0.000 0.860 259 V CB 0.559 32.428 31.823 0.078 0.000 0.991 259 V HN 0.608 nan 8.190 nan 0.000 0.427 260 W N 5.799 127.089 121.300 -0.017 0.000 2.882 260 W HA 0.652 5.312 4.660 0.000 0.000 0.345 260 W C -0.149 176.364 176.519 -0.010 0.000 1.125 260 W CA -0.838 56.492 57.345 -0.026 0.000 1.167 260 W CB 1.987 31.401 29.460 -0.077 0.000 1.431 260 W HN 0.376 nan 8.180 nan 0.000 0.543 261 M N 2.788 122.522 119.600 0.224 0.000 2.157 261 M HA 0.647 5.127 4.480 0.000 0.000 0.354 261 M C -0.321 175.934 176.300 -0.076 0.000 1.170 261 M CA 0.268 55.586 55.300 0.029 0.000 1.060 261 M CB 0.216 32.788 32.600 -0.047 0.000 1.615 261 M HN 0.650 nan 8.290 nan 0.000 0.460 262 G N 3.959 112.593 108.800 -0.275 0.000 2.827 262 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 262 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 262 G C -2.342 172.221 174.900 -0.563 0.000 1.362 262 G CA -0.400 44.537 45.100 -0.272 0.000 0.809 262 G HN 0.613 nan 8.290 nan 0.000 0.522 263 Y N -0.949 119.302 120.300 -0.082 0.000 2.442 263 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 263 Y C -1.008 174.877 175.900 -0.024 0.000 0.976 263 Y CA -0.722 57.335 58.100 -0.071 0.000 1.040 263 Y CB 2.475 40.885 38.460 -0.083 0.000 1.228 263 Y HN 0.616 nan 8.280 nan 0.000 0.451 264 Y N 3.606 123.921 120.300 0.024 0.000 2.328 264 Y HA 0.290 4.840 4.550 0.000 0.000 0.337 264 Y C 0.481 176.434 175.900 0.087 0.000 1.008 264 Y CA -0.840 57.282 58.100 0.036 0.000 1.129 264 Y CB 0.586 39.043 38.460 -0.006 0.000 1.185 264 Y HN 0.848 nan 8.280 nan 0.000 0.476 265 N N 4.709 123.066 118.700 -0.572 0.000 2.714 265 N HA -0.291 4.449 4.740 0.000 0.000 0.252 265 N C 1.005 176.387 175.510 -0.214 0.000 1.014 265 N CA 0.528 53.331 53.050 -0.411 0.000 0.735 265 N CB -0.907 37.304 38.487 -0.460 0.000 0.924 265 N HN 1.244 nan 8.380 nan 0.000 0.540 266 G N -0.375 108.299 108.800 -0.210 0.000 2.530 266 G HA2 -0.401 3.559 3.960 0.000 0.000 0.247 266 G HA3 -0.401 3.559 3.960 0.000 0.000 0.247 266 G C 0.550 175.193 174.900 -0.429 0.000 1.067 266 G CA 0.983 45.863 45.100 -0.367 0.000 0.650 266 G HN 0.661 nan 8.290 nan 0.000 0.531 267 H N 0.332 119.419 119.070 0.028 0.000 2.750 267 H HA 0.215 4.771 4.556 0.000 0.000 0.263 267 H C 0.556 176.010 175.328 0.211 0.000 0.964 267 H CA 1.140 57.224 56.048 0.059 0.000 1.205 267 H CB 0.501 30.289 29.762 0.044 0.000 1.454 267 H HN 0.366 nan 8.280 nan 0.000 0.503 268 T N 2.321 117.092 114.554 0.362 0.000 2.733 268 T HA 0.165 4.515 4.350 0.000 0.000 0.294 268 T C 0.366 175.145 174.700 0.132 0.000 0.956 268 T CA -0.504 61.760 62.100 0.273 0.000 0.987 268 T CB 1.906 70.952 68.868 0.297 0.000 0.920 268 T HN 0.088 nan 8.240 nan 0.000 0.470 269 K N 3.331 123.730 120.400 -0.002 0.000 2.368 269 K HA 0.434 4.754 4.320 0.000 0.000 0.282 269 K C -0.196 176.195 176.600 -0.349 0.000 1.035 269 K CA -0.390 55.642 56.287 -0.426 0.000 0.973 269 K CB 0.265 32.488 32.500 -0.461 0.000 0.957 269 K HN 0.521 nan 8.250 nan 0.000 0.474 270 V N -0.172 119.482 119.914 -0.433 0.000 3.159 270 V HA 0.803 4.923 4.120 0.000 0.000 0.308 270 V C -1.048 175.014 176.094 -0.052 0.000 1.190 270 V CA -1.231 60.928 62.300 -0.234 0.000 1.037 270 V CB 1.569 33.141 31.823 -0.419 0.000 1.060 270 V HN 0.799 nan 8.190 nan 0.000 0.437 271 A N 1.463 124.367 122.820 0.139 0.000 2.301 271 A HA 0.855 5.175 4.320 0.000 0.000 0.312 271 A C -0.534 177.092 177.584 0.070 0.000 1.182 271 A CA -0.638 51.511 52.037 0.186 0.000 0.826 271 A CB 1.247 20.350 19.000 0.170 0.000 1.134 271 A HN 1.459 nan 8.150 nan 0.000 0.501 272 V N 3.003 122.955 119.914 0.063 0.000 2.407 272 V HA 0.370 4.490 4.120 0.000 0.000 0.291 272 V C 0.033 176.161 176.094 0.057 0.000 1.018 272 V CA -0.608 61.681 62.300 -0.017 0.000 0.842 272 V CB 1.445 33.137 31.823 -0.220 0.000 0.996 272 V HN 0.926 nan 8.190 nan 0.000 0.426 273 K N 2.976 123.446 120.400 0.116 0.000 2.213 273 K HA 0.610 4.930 4.320 0.000 0.000 0.270 273 K C -0.338 176.465 176.600 0.338 0.000 1.002 273 K CA -0.105 56.320 56.287 0.229 0.000 0.868 273 K CB 1.407 34.053 32.500 0.245 0.000 1.093 273 K HN 0.686 nan 8.250 nan 0.000 0.454 274 S N 4.148 120.020 115.700 0.286 0.000 2.501 274 S HA 0.407 4.877 4.470 0.000 0.000 0.301 274 S C -1.138 173.507 174.600 0.075 0.000 1.096 274 S CA -0.954 57.421 58.200 0.292 0.000 1.063 274 S CB 0.782 64.137 63.200 0.258 0.000 1.042 274 S HN 0.579 nan 8.310 nan 0.000 0.494 275 L N 4.856 125.901 121.223 -0.297 0.000 2.290 275 L HA 0.512 4.852 4.340 0.000 0.000 0.284 275 L C 0.086 176.829 176.870 -0.211 0.000 1.078 275 L CA 0.020 54.499 54.840 -0.602 0.000 0.815 275 L CB 0.610 41.895 42.059 -1.289 0.000 1.162 275 L HN 0.719 nan 8.230 nan 0.000 0.435 276 K N 4.113 124.464 120.400 -0.080 0.000 2.363 276 K HA 0.072 4.392 4.320 0.000 0.000 0.289 276 K C -0.116 176.463 176.600 -0.036 0.000 1.063 276 K CA -0.282 55.995 56.287 -0.017 0.000 0.967 276 K CB 0.394 32.911 32.500 0.028 0.000 0.987 276 K HN 0.752 nan 8.250 nan 0.000 0.473 277 Q N 3.418 123.192 119.800 -0.044 0.000 2.308 277 Q HA -0.006 4.334 4.340 0.000 0.000 0.313 277 Q C 0.895 176.889 176.000 -0.010 0.000 1.075 277 Q CA 2.049 57.828 55.803 -0.040 0.000 0.995 277 Q CB 0.265 28.982 28.738 -0.036 0.000 1.107 277 Q HN 0.896 nan 8.270 nan 0.000 0.380 278 G N 2.223 111.022 108.800 -0.002 0.000 2.225 278 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 278 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 278 G C 0.900 175.831 174.900 0.052 0.000 0.988 278 G CA 0.938 46.050 45.100 0.019 0.000 0.625 278 G HN 1.094 nan 8.290 nan 0.000 0.527 279 S N -0.289 115.461 115.700 0.082 0.000 2.461 279 S HA 0.458 4.928 4.470 0.000 0.000 0.228 279 S C 1.040 175.803 174.600 0.271 0.000 1.005 279 S CA 1.562 59.873 58.200 0.186 0.000 0.942 279 S CB -0.278 63.070 63.200 0.246 0.000 0.776 279 S HN 1.789 nan 8.310 nan 0.000 0.514 280 M N -1.242 118.440 119.600 0.137 0.000 2.895 280 M HA 0.493 4.973 4.480 0.000 0.000 0.271 280 M C -0.741 175.570 176.300 0.018 0.000 1.174 280 M CA -0.765 54.566 55.300 0.050 0.000 0.816 280 M CB 1.342 33.887 32.600 -0.091 0.000 1.647 280 M HN -0.129 nan 8.290 nan 0.000 0.506 281 S N 0.892 116.596 115.700 0.008 0.000 2.537 281 S HA 0.278 4.748 4.470 0.000 0.000 0.286 281 S C -1.908 172.722 174.600 0.049 0.000 1.299 281 S CA -0.709 57.504 58.200 0.021 0.000 1.067 281 S CB 0.389 63.598 63.200 0.016 0.000 0.864 281 S HN 0.579 nan 8.310 nan 0.000 0.494 282 P HA -0.084 nan 4.420 nan 0.000 0.218 282 P C 0.896 178.268 177.300 0.121 0.000 1.148 282 P CA 1.066 64.212 63.100 0.077 0.000 0.822 282 P CB 0.100 31.820 31.700 0.032 0.000 0.784 283 D N -0.594 119.848 120.400 0.071 0.000 2.117 283 D HA -0.122 4.518 4.640 0.000 0.000 0.198 283 D C 1.932 178.262 176.300 0.050 0.000 0.982 283 D CA 1.318 55.350 54.000 0.055 0.000 0.828 283 D CB -0.594 40.225 40.800 0.031 0.000 0.967 283 D HN -0.039 nan 8.370 nan 0.000 0.464 284 A N -0.458 122.390 122.820 0.047 0.000 1.902 284 A HA -0.101 4.219 4.320 0.000 0.000 0.217 284 A C 2.148 179.760 177.584 0.046 0.000 1.181 284 A CA 1.159 53.209 52.037 0.022 0.000 0.623 284 A CB -1.166 17.831 19.000 -0.005 0.000 0.818 284 A HN 0.424 nan 8.150 nan 0.000 0.443 285 F N 0.528 120.447 119.950 -0.052 0.000 2.075 285 F HA -0.116 4.411 4.527 0.000 0.000 0.297 285 F C 1.863 177.649 175.800 -0.024 0.000 1.113 285 F CA 1.817 59.794 58.000 -0.038 0.000 1.218 285 F CB -0.241 38.752 39.000 -0.012 0.000 0.984 285 F HN 0.123 nan 8.300 nan 0.000 0.472 286 L N -0.282 120.985 121.223 0.073 0.000 2.291 286 L HA -0.069 4.271 4.340 0.000 0.000 0.214 286 L C 2.648 179.455 176.870 -0.104 0.000 1.120 286 L CA 0.682 55.495 54.840 -0.045 0.000 0.799 286 L CB -1.025 41.070 42.059 0.061 0.000 0.925 286 L HN 0.244 nan 8.230 nan 0.000 0.446 287 A N 0.174 122.950 122.820 -0.075 0.000 1.978 287 A HA -0.279 4.042 4.320 0.000 0.000 0.220 287 A C 2.282 179.792 177.584 -0.122 0.000 1.170 287 A CA 1.974 53.962 52.037 -0.082 0.000 0.636 287 A CB -0.438 18.530 19.000 -0.053 0.000 0.810 287 A HN 0.514 nan 8.150 nan 0.000 0.448 288 E N -0.123 119.979 120.200 -0.163 0.000 2.077 288 E HA -0.133 4.218 4.350 0.000 0.000 0.193 288 E C 2.137 178.615 176.600 -0.203 0.000 0.989 288 E CA 1.057 57.358 56.400 -0.165 0.000 0.800 288 E CB -0.268 29.313 29.700 -0.198 0.000 0.746 288 E HN 0.550 nan 8.360 nan 0.000 0.452 289 A N 1.304 123.978 122.820 -0.243 0.000 1.902 289 A HA -0.202 4.118 4.320 0.000 0.000 0.217 289 A C 1.929 179.319 177.584 -0.325 0.000 1.181 289 A CA 1.560 53.434 52.037 -0.273 0.000 0.623 289 A CB -0.608 18.251 19.000 -0.235 0.000 0.818 289 A HN 0.277 nan 8.150 nan 0.000 0.443 290 N N -0.042 118.509 118.700 -0.248 0.000 2.166 290 N HA -0.143 4.597 4.740 0.000 0.000 0.186 290 N C 1.679 177.041 175.510 -0.247 0.000 1.019 290 N CA 1.479 54.383 53.050 -0.243 0.000 0.856 290 N CB -0.560 37.840 38.487 -0.144 0.000 0.993 290 N HN 0.585 nan 8.380 nan 0.000 0.426 291 L N 0.444 121.540 121.223 -0.211 0.000 2.093 291 L HA -0.011 4.329 4.340 0.000 0.000 0.208 291 L C 2.081 178.717 176.870 -0.391 0.000 1.085 291 L CA 0.941 55.650 54.840 -0.219 0.000 0.755 291 L CB -0.115 41.856 42.059 -0.146 0.000 0.904 291 L HN 0.076 nan 8.230 nan 0.000 0.435 292 M N -0.598 118.738 119.600 -0.440 0.000 2.279 292 M HA -0.205 4.275 4.480 0.000 0.000 0.264 292 M C 2.013 178.041 176.300 -0.454 0.000 1.062 292 M CA 1.537 56.517 55.300 -0.533 0.000 1.099 292 M CB -0.224 32.106 32.600 -0.449 0.000 1.394 292 M HN 0.154 nan 8.290 nan 0.000 0.426 293 K N 0.015 120.102 120.400 -0.522 0.000 2.209 293 K HA -0.138 4.182 4.320 0.000 0.000 0.204 293 K C 1.782 178.245 176.600 -0.228 0.000 1.048 293 K CA 0.830 56.780 56.287 -0.562 0.000 0.940 293 K CB -0.040 31.968 32.500 -0.819 0.000 0.729 293 K HN 0.367 nan 8.250 nan 0.000 0.451 294 Q N -0.076 119.586 119.800 -0.229 0.000 2.392 294 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 294 Q C 0.351 176.252 176.000 -0.165 0.000 0.917 294 Q CA 0.542 56.267 55.803 -0.132 0.000 0.939 294 Q CB 0.608 29.301 28.738 -0.076 0.000 1.063 294 Q HN 0.291 nan 8.270 nan 0.000 0.516 295 L N 1.883 122.961 121.223 -0.240 0.000 2.556 295 L HA 0.307 4.647 4.340 0.000 0.000 0.243 295 L C -0.555 176.329 176.870 0.022 0.000 1.331 295 L CA -0.124 54.655 54.840 -0.102 0.000 0.927 295 L CB 0.791 42.587 42.059 -0.437 0.000 1.219 295 L HN -0.138 nan 8.230 nan 0.000 0.490 296 Q N 2.093 121.954 119.800 0.101 0.000 2.303 296 Q HA 0.443 4.784 4.340 0.000 0.000 0.257 296 Q C -0.802 175.099 176.000 -0.164 0.000 0.941 296 Q CA -0.256 55.543 55.803 -0.007 0.000 0.931 296 Q CB 2.028 30.784 28.738 0.030 0.000 1.215 296 Q HN 0.309 nan 8.270 nan 0.000 0.437 297 H N 1.395 120.248 119.070 -0.363 0.000 3.064 297 H HA 0.063 4.620 4.556 0.000 0.000 0.352 297 H C -0.012 175.144 175.328 -0.286 0.000 1.260 297 H CA -0.363 55.349 56.048 -0.560 0.000 1.160 297 H CB 1.614 30.648 29.762 -1.212 0.000 1.879 297 H HN 0.569 nan 8.280 nan 0.000 0.544 298 Q N 1.551 121.043 119.800 -0.512 0.000 2.181 298 Q HA -0.056 4.284 4.340 0.000 0.000 0.205 298 Q C 1.252 177.253 176.000 0.001 0.000 0.980 298 Q CA 1.106 56.783 55.803 -0.209 0.000 0.862 298 Q CB 0.162 28.755 28.738 -0.242 0.000 0.905 298 Q HN 0.457 nan 8.270 nan 0.000 0.429 299 R N -0.094 120.549 120.500 0.239 0.000 2.320 299 R HA 0.153 4.494 4.340 0.000 0.000 0.211 299 R C -0.174 176.186 176.300 0.101 0.000 0.931 299 R CA 0.006 56.191 56.100 0.143 0.000 1.071 299 R CB 0.201 30.574 30.300 0.121 0.000 1.025 299 R HN 0.061 nan 8.270 nan 0.000 0.495 300 L N 0.093 121.386 121.223 0.118 0.000 2.365 300 L HA 0.289 4.629 4.340 0.000 0.000 0.273 300 L C -0.032 176.928 176.870 0.150 0.000 1.000 300 L CA -0.841 54.107 54.840 0.180 0.000 0.819 300 L CB 2.019 44.200 42.059 0.204 0.000 1.284 300 L HN -0.293 nan 8.230 nan 0.000 0.418 301 V N 3.589 123.630 119.914 0.211 0.000 2.539 301 V HA -0.012 4.108 4.120 0.000 0.000 0.300 301 V C 0.823 176.996 176.094 0.131 0.000 1.019 301 V CA 0.159 62.554 62.300 0.158 0.000 1.160 301 V CB 0.038 31.964 31.823 0.172 0.000 0.901 301 V HN 0.674 nan 8.190 nan 0.000 0.481 302 R N 4.441 124.994 120.500 0.089 0.000 2.390 302 R HA 0.362 4.702 4.340 0.000 0.000 0.291 302 R C -0.447 175.916 176.300 0.104 0.000 1.070 302 R CA -0.912 55.231 56.100 0.072 0.000 1.014 302 R CB 0.811 31.155 30.300 0.075 0.000 1.007 302 R HN 0.599 nan 8.270 nan 0.000 0.466 303 L N 5.233 126.494 121.223 0.063 0.000 2.410 303 L HA 0.028 4.368 4.340 0.000 0.000 0.273 303 L C -0.077 176.950 176.870 0.262 0.000 1.144 303 L CA 0.562 55.450 54.840 0.080 0.000 0.863 303 L CB 0.645 42.613 42.059 -0.151 0.000 1.140 303 L HN 0.751 nan 8.230 nan 0.000 0.463 304 Y N 5.216 125.602 120.300 0.143 0.000 2.301 304 Y HA 0.571 5.121 4.550 0.000 0.000 0.295 304 Y C 0.785 176.797 175.900 0.186 0.000 1.126 304 Y CA 0.797 58.968 58.100 0.119 0.000 1.154 304 Y CB 0.418 38.895 38.460 0.029 0.000 1.075 304 Y HN 0.742 nan 8.280 nan 0.000 0.534 305 A N -0.825 122.250 122.820 0.426 0.000 2.511 305 A HA 0.602 4.922 4.320 0.000 0.000 0.293 305 A C -2.111 175.646 177.584 0.289 0.000 1.098 305 A CA -0.045 52.212 52.037 0.367 0.000 0.643 305 A CB 0.819 20.005 19.000 0.309 0.000 1.302 305 A HN 0.217 nan 8.150 nan 0.000 0.446 306 V N -0.347 119.727 119.914 0.267 0.000 2.969 306 V HA 0.677 4.797 4.120 0.000 0.000 0.304 306 V C -1.730 174.479 176.094 0.191 0.000 1.192 306 V CA -0.415 62.014 62.300 0.215 0.000 0.962 306 V CB 2.117 34.031 31.823 0.153 0.000 1.045 306 V HN 1.216 nan 8.190 nan 0.000 0.428 307 V N 5.670 125.684 119.914 0.166 0.000 2.325 307 V HA 0.300 4.420 4.120 0.000 0.000 0.280 307 V C 1.181 177.262 176.094 -0.021 0.000 1.016 307 V CA 0.430 62.754 62.300 0.040 0.000 0.818 307 V CB 1.238 33.043 31.823 -0.030 0.000 1.019 307 V HN 1.077 nan 8.190 nan 0.000 0.434 308 T N 0.411 114.931 114.554 -0.057 0.000 3.085 308 T HA -0.037 4.313 4.350 0.000 0.000 0.263 308 T C 0.774 175.394 174.700 -0.133 0.000 1.127 308 T CA 0.438 62.504 62.100 -0.058 0.000 1.103 308 T CB 0.139 68.984 68.868 -0.037 0.000 0.921 308 T HN 0.594 nan 8.240 nan 0.000 0.510 309 Q N 1.288 120.956 119.800 -0.220 0.000 2.340 309 Q HA 0.137 4.477 4.340 0.000 0.000 0.249 309 Q C -0.720 175.159 176.000 -0.202 0.000 0.957 309 Q CA -0.302 55.371 55.803 -0.216 0.000 0.882 309 Q CB 0.658 29.243 28.738 -0.255 0.000 1.235 309 Q HN 0.480 nan 8.270 nan 0.000 0.439 310 E N 4.205 124.310 120.200 -0.159 0.000 2.360 310 E HA 0.169 4.520 4.350 0.000 0.000 0.269 310 E C -2.107 174.380 176.600 -0.188 0.000 1.022 310 E CA -1.651 54.654 56.400 -0.158 0.000 0.887 310 E CB 0.561 30.198 29.700 -0.105 0.000 0.990 310 E HN 0.490 nan 8.360 nan 0.000 0.426 311 P HA 0.068 nan 4.420 nan 0.000 0.271 311 P C -0.288 176.832 177.300 -0.300 0.000 1.220 311 P CA 0.171 63.148 63.100 -0.203 0.000 0.768 311 P CB 0.551 32.186 31.700 -0.107 0.000 0.848 312 I N 3.815 124.276 120.570 -0.182 0.000 2.648 312 I HA 0.034 4.204 4.170 0.000 0.000 0.284 312 I C 0.221 176.451 176.117 0.189 0.000 1.153 312 I CA 0.198 61.461 61.300 -0.063 0.000 1.426 312 I CB -0.150 37.858 38.000 0.013 0.000 1.381 312 I HN 0.287 nan 8.210 nan 0.000 0.571 313 Y N 5.958 126.360 120.300 0.170 0.000 2.409 313 Y HA 0.516 5.066 4.550 0.000 0.000 0.343 313 Y C -0.250 175.799 175.900 0.249 0.000 0.973 313 Y CA -1.587 56.643 58.100 0.216 0.000 1.064 313 Y CB 1.486 40.015 38.460 0.116 0.000 1.207 313 Y HN 0.253 nan 8.280 nan 0.000 0.452 314 I N 4.785 125.596 120.570 0.402 0.000 2.382 314 I HA 0.343 4.513 4.170 0.000 0.000 0.286 314 I C -0.709 175.500 176.117 0.154 0.000 1.002 314 I CA -0.911 60.497 61.300 0.181 0.000 1.135 314 I CB 0.825 38.805 38.000 -0.034 0.000 1.288 314 I HN 0.294 nan 8.210 nan 0.000 0.448 315 I N 6.235 126.904 120.570 0.166 0.000 2.359 315 I HA 0.604 4.774 4.170 0.000 0.000 0.294 315 I C 0.634 176.850 176.117 0.165 0.000 0.987 315 I CA -0.023 61.363 61.300 0.144 0.000 1.225 315 I CB 1.524 39.628 38.000 0.174 0.000 1.366 315 I HN 0.698 nan 8.210 nan 0.000 0.466 316 T N 0.646 115.272 114.554 0.121 0.000 2.864 316 T HA 0.467 4.818 4.350 0.000 0.000 0.289 316 T C -0.408 174.372 174.700 0.133 0.000 1.082 316 T CA -1.025 61.162 62.100 0.145 0.000 1.009 316 T CB 1.230 70.160 68.868 0.104 0.000 1.234 316 T HN 0.582 nan 8.240 nan 0.000 0.526 317 E N 0.536 120.828 120.200 0.154 0.000 2.493 317 E HA 0.032 4.382 4.350 0.000 0.000 0.255 317 E C -1.147 175.516 176.600 0.104 0.000 0.999 317 E CA -0.346 56.138 56.400 0.141 0.000 0.934 317 E CB 0.138 29.910 29.700 0.119 0.000 0.940 317 E HN 0.575 nan 8.360 nan 0.000 0.473 318 Y N 5.232 125.520 120.300 -0.021 0.000 2.425 318 Y HA 0.086 4.636 4.550 0.000 0.000 0.331 318 Y C -0.219 175.664 175.900 -0.027 0.000 1.157 318 Y CA -0.022 58.053 58.100 -0.041 0.000 1.372 318 Y CB 0.613 39.026 38.460 -0.080 0.000 1.253 318 Y HN 0.470 nan 8.280 nan 0.000 0.536 319 M N 5.715 124.974 119.600 -0.568 0.000 2.046 319 M HA 0.131 4.611 4.480 0.000 0.000 0.309 319 M C 0.753 176.766 176.300 -0.478 0.000 0.935 319 M CA -0.619 54.467 55.300 -0.356 0.000 0.915 319 M CB 1.281 33.730 32.600 -0.251 0.000 1.474 319 M HN 0.772 nan 8.290 nan 0.000 0.415 320 E N 2.552 122.624 120.200 -0.213 0.000 2.130 320 E HA -0.140 4.210 4.350 0.000 0.000 0.196 320 E C 0.795 177.335 176.600 -0.099 0.000 0.998 320 E CA 1.736 58.097 56.400 -0.065 0.000 0.806 320 E CB 0.282 30.015 29.700 0.057 0.000 0.738 320 E HN 0.519 nan 8.360 nan 0.000 0.459 321 N N 0.010 118.612 118.700 -0.163 0.000 2.276 321 N HA 0.141 4.881 4.740 0.000 0.000 0.212 321 N C 0.391 175.843 175.510 -0.096 0.000 1.127 321 N CA 0.706 53.673 53.050 -0.138 0.000 0.834 321 N CB 0.575 38.823 38.487 -0.397 0.000 1.014 321 N HN 0.256 nan 8.380 nan 0.000 0.491 322 G N 0.900 109.615 108.800 -0.142 0.000 2.575 322 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 322 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 322 G C -0.084 174.775 174.900 -0.070 0.000 1.264 322 G CA -0.018 45.020 45.100 -0.103 0.000 0.935 322 G HN 0.340 nan 8.290 nan 0.000 0.568 323 S N -0.753 114.933 115.700 -0.023 0.000 2.564 323 S HA 0.340 4.810 4.470 0.000 0.000 0.278 323 S C 1.607 176.240 174.600 0.056 0.000 1.333 323 S CA 0.381 58.578 58.200 -0.006 0.000 1.048 323 S CB 1.052 64.249 63.200 -0.006 0.000 0.900 323 S HN 1.628 nan 8.310 nan 0.000 0.505 324 L N 6.663 127.913 121.223 0.045 0.000 2.042 324 L HA -0.013 4.327 4.340 0.000 0.000 0.210 324 L C 2.358 179.304 176.870 0.126 0.000 1.076 324 L CA 1.921 56.825 54.840 0.108 0.000 0.749 324 L CB -0.865 41.228 42.059 0.057 0.000 0.893 324 L HN 0.651 nan 8.230 nan 0.000 0.432 325 V N -0.441 119.519 119.914 0.078 0.000 2.594 325 V HA -0.253 3.867 4.120 0.000 0.000 0.253 325 V C 2.001 178.142 176.094 0.078 0.000 1.069 325 V CA 2.230 64.577 62.300 0.078 0.000 1.082 325 V CB -0.480 31.383 31.823 0.066 0.000 0.680 325 V HN 0.558 nan 8.190 nan 0.000 0.469 326 D N -0.832 119.618 120.400 0.084 0.000 2.162 326 D HA -0.096 4.544 4.640 0.000 0.000 0.205 326 D C 1.794 178.154 176.300 0.100 0.000 0.964 326 D CA 1.141 55.187 54.000 0.076 0.000 0.847 326 D CB -0.302 40.537 40.800 0.066 0.000 0.988 326 D HN 0.518 nan 8.370 nan 0.000 0.480 327 F N 1.746 121.701 119.950 0.009 0.000 2.161 327 F HA -0.113 4.414 4.527 0.000 0.000 0.300 327 F C 1.961 177.787 175.800 0.043 0.000 1.089 327 F CA 1.035 59.044 58.000 0.016 0.000 1.282 327 F CB -0.334 38.666 39.000 0.001 0.000 1.010 327 F HN -0.130 nan 8.300 nan 0.000 0.485 328 L N -0.022 121.167 121.223 -0.058 0.000 2.450 328 L HA -0.184 4.156 4.340 0.000 0.000 0.224 328 L C 1.861 178.716 176.870 -0.025 0.000 1.149 328 L CA 1.219 56.017 54.840 -0.069 0.000 0.816 328 L CB -0.530 41.551 42.059 0.036 0.000 0.932 328 L HN 0.121 nan 8.230 nan 0.000 0.449 329 K N -0.874 119.487 120.400 -0.066 0.000 2.367 329 K HA 0.064 4.385 4.320 0.000 0.000 0.194 329 K C 0.946 177.481 176.600 -0.108 0.000 1.027 329 K CA 0.137 56.392 56.287 -0.053 0.000 1.075 329 K CB 0.241 32.734 32.500 -0.012 0.000 0.845 329 K HN 0.323 nan 8.250 nan 0.000 0.529 330 T N -1.129 113.312 114.554 -0.188 0.000 2.788 330 T HA 0.131 4.481 4.350 0.000 0.000 0.287 330 T C -2.018 172.576 174.700 -0.177 0.000 1.007 330 T CA -1.649 60.353 62.100 -0.164 0.000 1.005 330 T CB 1.133 69.899 68.868 -0.169 0.000 1.012 330 T HN -0.267 nan 8.240 nan 0.000 0.530 331 P HA -0.093 nan 4.420 nan 0.000 0.216 331 P C 1.796 179.031 177.300 -0.108 0.000 1.153 331 P CA 1.165 64.210 63.100 -0.091 0.000 0.858 331 P CB -0.106 31.565 31.700 -0.048 0.000 0.789 332 S N -0.790 114.839 115.700 -0.119 0.000 2.368 332 S HA -0.074 4.396 4.470 0.000 0.000 0.224 332 S C 2.211 176.673 174.600 -0.231 0.000 1.029 332 S CA 1.508 59.651 58.200 -0.095 0.000 0.988 332 S CB -1.463 61.760 63.200 0.039 0.000 0.838 332 S HN 0.272 nan 8.310 nan 0.000 0.462 333 G N 1.745 110.187 108.800 -0.597 0.000 2.418 333 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 333 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 333 G C 1.326 176.149 174.900 -0.128 0.000 1.158 333 G CA 0.576 45.303 45.100 -0.621 0.000 0.771 333 G HN 0.481 nan 8.290 nan 0.000 0.545 334 I N 0.293 120.761 120.570 -0.170 0.000 2.286 334 I HA -0.152 4.018 4.170 0.000 0.000 0.248 334 I C 2.502 178.539 176.117 -0.135 0.000 1.115 334 I CA 1.165 62.321 61.300 -0.239 0.000 1.392 334 I CB -0.099 37.759 38.000 -0.237 0.000 1.065 334 I HN 0.133 nan 8.210 nan 0.000 0.418 335 K N 0.691 121.052 120.400 -0.064 0.000 2.486 335 K HA 0.093 4.413 4.320 0.000 0.000 0.194 335 K C 0.448 177.072 176.600 0.041 0.000 1.033 335 K CA 0.182 56.459 56.287 -0.017 0.000 1.004 335 K CB -0.043 32.452 32.500 -0.009 0.000 0.798 335 K HN 0.273 nan 8.250 nan 0.000 0.495 336 L N 2.560 123.836 121.223 0.088 0.000 2.490 336 L HA -0.025 4.315 4.340 0.000 0.000 0.274 336 L C 1.023 177.962 176.870 0.116 0.000 1.201 336 L CA -0.081 54.829 54.840 0.117 0.000 0.869 336 L CB -0.039 42.105 42.059 0.142 0.000 1.123 336 L HN 0.237 nan 8.230 nan 0.000 0.484 337 T N -0.493 114.117 114.554 0.094 0.000 2.828 337 T HA 0.097 4.448 4.350 0.000 0.000 0.290 337 T C 1.056 175.807 174.700 0.085 0.000 1.019 337 T CA -0.699 61.452 62.100 0.085 0.000 1.031 337 T CB 1.252 70.168 68.868 0.081 0.000 1.001 337 T HN 0.489 nan 8.240 nan 0.000 0.531 338 I N 1.297 121.911 120.570 0.074 0.000 2.454 338 I HA -0.135 4.035 4.170 0.000 0.000 0.254 338 I C 2.260 178.432 176.117 0.092 0.000 1.156 338 I CA 1.250 62.588 61.300 0.064 0.000 1.433 338 I CB -0.910 37.117 38.000 0.044 0.000 1.082 338 I HN 0.854 nan 8.210 nan 0.000 0.432 339 N N 0.733 119.506 118.700 0.122 0.000 2.069 339 N HA -0.293 4.447 4.740 0.000 0.000 0.191 339 N C 1.982 177.619 175.510 0.211 0.000 1.031 339 N CA 1.673 54.851 53.050 0.213 0.000 0.852 339 N CB -0.094 38.519 38.487 0.210 0.000 1.018 339 N HN 0.235 nan 8.380 nan 0.000 0.423 340 K N 1.191 121.669 120.400 0.131 0.000 2.155 340 K HA 0.066 4.386 4.320 0.000 0.000 0.203 340 K C 2.177 178.774 176.600 -0.006 0.000 1.052 340 K CA 0.670 56.989 56.287 0.053 0.000 0.948 340 K CB -0.320 32.227 32.500 0.079 0.000 0.728 340 K HN 0.238 nan 8.250 nan 0.000 0.448 341 L N 0.107 121.342 121.223 0.021 0.000 2.093 341 L HA -0.130 4.210 4.340 0.000 0.000 0.208 341 L C 2.205 179.067 176.870 -0.013 0.000 1.085 341 L CA 1.001 55.834 54.840 -0.011 0.000 0.755 341 L CB -0.417 41.624 42.059 -0.030 0.000 0.904 341 L HN 0.147 nan 8.230 nan 0.000 0.435 342 L N -0.359 120.881 121.223 0.028 0.000 2.093 342 L HA -0.211 4.129 4.340 0.000 0.000 0.208 342 L C 2.340 179.168 176.870 -0.069 0.000 1.085 342 L CA 1.087 55.966 54.840 0.065 0.000 0.755 342 L CB -0.547 41.631 42.059 0.199 0.000 0.904 342 L HN 0.306 nan 8.230 nan 0.000 0.435 343 D N 0.575 120.795 120.400 -0.300 0.000 2.092 343 D HA -0.245 4.395 4.640 0.000 0.000 0.193 343 D C 2.266 178.377 176.300 -0.316 0.000 0.994 343 D CA 1.812 55.390 54.000 -0.703 0.000 0.828 343 D CB -0.056 40.135 40.800 -1.015 0.000 0.963 343 D HN 0.161 nan 8.370 nan 0.000 0.450 344 M N 0.117 119.610 119.600 -0.177 0.000 2.108 344 M HA -0.147 4.333 4.480 0.000 0.000 0.261 344 M C 2.409 178.695 176.300 -0.023 0.000 1.066 344 M CA 1.716 56.966 55.300 -0.085 0.000 1.107 344 M CB -0.336 32.240 32.600 -0.039 0.000 1.356 344 M HN 0.132 nan 8.290 nan 0.000 0.406 345 A N 0.461 123.283 122.820 0.003 0.000 1.908 345 A HA -0.086 4.235 4.320 0.000 0.000 0.218 345 A C 2.393 180.084 177.584 0.177 0.000 1.181 345 A CA 2.004 54.105 52.037 0.106 0.000 0.627 345 A CB -0.955 18.098 19.000 0.088 0.000 0.818 345 A HN 0.514 nan 8.150 nan 0.000 0.445 346 A N -0.713 122.140 122.820 0.055 0.000 1.933 346 A HA -0.207 4.113 4.320 0.000 0.000 0.218 346 A C 2.114 179.697 177.584 -0.002 0.000 1.175 346 A CA 1.606 53.656 52.037 0.021 0.000 0.628 346 A CB -0.561 18.419 19.000 -0.034 0.000 0.814 346 A HN 0.672 nan 8.150 nan 0.000 0.444 347 Q N -0.505 119.278 119.800 -0.028 0.000 2.084 347 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 347 Q C 2.051 178.047 176.000 -0.008 0.000 0.978 347 Q CA 1.574 57.362 55.803 -0.026 0.000 0.844 347 Q CB -0.365 28.346 28.738 -0.046 0.000 0.898 347 Q HN 0.753 nan 8.270 nan 0.000 0.426 348 I N 0.738 121.331 120.570 0.037 0.000 2.179 348 I HA -0.270 3.900 4.170 0.000 0.000 0.242 348 I C 2.464 178.548 176.117 -0.055 0.000 1.088 348 I CA 0.996 62.327 61.300 0.053 0.000 1.357 348 I CB -0.453 37.676 38.000 0.215 0.000 1.051 348 I HN 0.146 nan 8.210 nan 0.000 0.409 349 A N 0.176 122.956 122.820 -0.067 0.000 1.978 349 A HA -0.273 4.047 4.320 0.000 0.000 0.220 349 A C 2.319 179.795 177.584 -0.182 0.000 1.170 349 A CA 1.967 53.836 52.037 -0.281 0.000 0.636 349 A CB -0.642 18.230 19.000 -0.213 0.000 0.810 349 A HN 0.530 nan 8.150 nan 0.000 0.448 350 E N -0.553 119.588 120.200 -0.098 0.000 2.072 350 E HA -0.101 4.249 4.350 0.000 0.000 0.191 350 E C 2.062 178.583 176.600 -0.131 0.000 0.985 350 E CA 0.978 57.335 56.400 -0.071 0.000 0.801 350 E CB -0.393 29.298 29.700 -0.016 0.000 0.750 350 E HN 0.512 nan 8.360 nan 0.000 0.452 351 G N 0.865 109.580 108.800 -0.141 0.000 2.402 351 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 351 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 351 G C 1.502 176.286 174.900 -0.194 0.000 1.162 351 G CA 0.663 45.666 45.100 -0.161 0.000 0.777 351 G HN 0.170 nan 8.290 nan 0.000 0.539 352 M N 1.216 120.591 119.600 -0.374 0.000 2.296 352 M HA 0.118 4.598 4.480 0.000 0.000 0.265 352 M C 2.886 178.892 176.300 -0.490 0.000 1.064 352 M CA 0.894 55.781 55.300 -0.688 0.000 1.109 352 M CB -1.019 30.572 32.600 -1.682 0.000 1.396 352 M HN 0.323 nan 8.290 nan 0.000 0.430 353 A N -0.519 122.161 122.820 -0.235 0.000 1.969 353 A HA -0.168 4.152 4.320 0.000 0.000 0.218 353 A C 2.055 179.635 177.584 -0.007 0.000 1.169 353 A CA 1.009 53.035 52.037 -0.018 0.000 0.635 353 A CB -0.880 18.134 19.000 0.025 0.000 0.810 353 A HN 0.420 nan 8.150 nan 0.000 0.445 354 F N 0.768 120.587 119.950 -0.219 0.000 2.113 354 F HA -0.108 4.419 4.527 0.000 0.000 0.297 354 F C 1.926 177.662 175.800 -0.108 0.000 1.103 354 F CA 1.490 59.359 58.000 -0.217 0.000 1.248 354 F CB -0.309 38.390 39.000 -0.501 0.000 0.999 354 F HN 0.169 nan 8.300 nan 0.000 0.475 355 I N 0.451 120.919 120.570 -0.171 0.000 2.208 355 I HA -0.325 3.845 4.170 0.000 0.000 0.245 355 I C 2.533 178.596 176.117 -0.090 0.000 1.097 355 I CA 1.991 63.191 61.300 -0.165 0.000 1.363 355 I CB -0.677 37.310 38.000 -0.020 0.000 1.051 355 I HN 0.325 nan 8.210 nan 0.000 0.413 356 E N 1.087 121.262 120.200 -0.041 0.000 2.058 356 E HA -0.303 4.047 4.350 0.000 0.000 0.194 356 E C 2.190 178.784 176.600 -0.009 0.000 0.997 356 E CA 1.427 57.856 56.400 0.049 0.000 0.801 356 E CB -0.123 29.674 29.700 0.162 0.000 0.746 356 E HN 0.334 nan 8.360 nan 0.000 0.450 357 E N 0.478 120.641 120.200 -0.062 0.000 2.204 357 E HA -0.174 4.176 4.350 0.000 0.000 0.195 357 E C 1.497 178.027 176.600 -0.117 0.000 0.990 357 E CA 0.693 57.052 56.400 -0.068 0.000 0.821 357 E CB 0.094 29.767 29.700 -0.046 0.000 0.750 357 E HN 0.135 nan 8.360 nan 0.000 0.477 358 R N 0.955 121.325 120.500 -0.216 0.000 2.320 358 R HA 0.060 4.400 4.340 0.000 0.000 0.211 358 R C 0.157 176.455 176.300 -0.005 0.000 0.931 358 R CA -0.031 55.985 56.100 -0.139 0.000 1.071 358 R CB -0.670 29.454 30.300 -0.294 0.000 1.025 358 R HN 0.131 nan 8.270 nan 0.000 0.495 359 N N -0.281 118.396 118.700 -0.038 0.000 2.776 359 N HA -0.216 4.524 4.740 0.000 0.000 0.249 359 N C -1.122 174.276 175.510 -0.186 0.000 1.111 359 N CA 0.912 53.904 53.050 -0.096 0.000 0.711 359 N CB -1.624 36.770 38.487 -0.154 0.000 1.065 359 N HN 0.285 nan 8.380 nan 0.000 0.556 360 Y N -0.034 120.222 120.300 -0.074 0.000 2.567 360 Y HA 0.738 5.288 4.550 0.000 0.000 0.333 360 Y C 1.196 177.101 175.900 0.010 0.000 1.106 360 Y CA -0.962 57.112 58.100 -0.043 0.000 1.157 360 Y CB 1.248 39.670 38.460 -0.063 0.000 1.277 360 Y HN 0.077 nan 8.280 nan 0.000 0.490 361 I N -2.064 118.629 120.570 0.205 0.000 2.934 361 I HA 0.433 4.603 4.170 0.000 0.000 0.306 361 I C 0.011 176.245 176.117 0.195 0.000 1.110 361 I CA -0.783 60.627 61.300 0.184 0.000 1.019 361 I CB 2.465 40.548 38.000 0.138 0.000 1.227 361 I HN 0.654 nan 8.210 nan 0.000 0.434 362 H N 3.159 122.287 119.070 0.097 0.000 2.422 362 H HA 0.297 4.853 4.556 0.000 0.000 0.303 362 H C 0.746 176.070 175.328 -0.007 0.000 1.033 362 H CA 1.140 57.223 56.048 0.059 0.000 1.335 362 H CB 0.659 30.439 29.762 0.029 0.000 1.458 362 H HN 0.804 nan 8.280 nan 0.000 0.556 363 R N -0.320 120.301 120.500 0.202 0.000 3.922 363 R HA -0.166 4.174 4.340 0.000 0.000 0.447 363 R C -0.504 175.900 176.300 0.173 0.000 1.035 363 R CA 1.272 57.402 56.100 0.051 0.000 1.289 363 R CB -1.455 28.600 30.300 -0.409 0.000 1.906 363 R HN 0.308 nan 8.270 nan 0.000 0.540 364 D N 0.354 120.991 120.400 0.395 0.000 2.837 364 D HA 0.137 4.777 4.640 0.000 0.000 0.340 364 D C -1.020 175.409 176.300 0.216 0.000 1.451 364 D CA -0.386 53.778 54.000 0.274 0.000 0.798 364 D CB 0.320 41.208 40.800 0.145 0.000 1.169 364 D HN 0.015 nan 8.370 nan 0.000 0.449 365 L N 2.595 123.904 121.223 0.144 0.000 2.369 365 L HA 0.413 4.753 4.340 0.000 0.000 0.279 365 L C 0.009 176.926 176.870 0.078 0.000 1.108 365 L CA 0.545 55.351 54.840 -0.057 0.000 0.852 365 L CB -0.179 41.902 42.059 0.036 0.000 1.169 365 L HN 0.226 nan 8.230 nan 0.000 0.452 366 R N 3.555 124.041 120.500 -0.024 0.000 2.728 366 R HA 0.624 4.964 4.340 0.000 0.000 0.274 366 R C -0.053 176.238 176.300 -0.015 0.000 1.032 366 R CA -0.356 55.735 56.100 -0.015 0.000 0.866 366 R CB 0.417 30.414 30.300 -0.505 0.000 1.263 366 R HN 0.320 nan 8.270 nan 0.000 0.475 367 A N 0.845 123.705 122.820 0.068 0.000 2.019 367 A HA -0.042 4.278 4.320 0.000 0.000 0.219 367 A C 2.073 179.652 177.584 -0.007 0.000 1.164 367 A CA 1.886 53.948 52.037 0.042 0.000 0.644 367 A CB -0.755 18.298 19.000 0.089 0.000 0.805 367 A HN 0.825 nan 8.150 nan 0.000 0.449 368 A N -0.162 122.625 122.820 -0.056 0.000 2.067 368 A HA -0.095 4.225 4.320 0.000 0.000 0.219 368 A C 1.401 178.941 177.584 -0.074 0.000 1.158 368 A CA 1.369 53.365 52.037 -0.067 0.000 0.661 368 A CB -0.302 18.630 19.000 -0.114 0.000 0.801 368 A HN 0.478 nan 8.150 nan 0.000 0.452 369 N N -0.034 118.611 118.700 -0.091 0.000 2.273 369 N HA 0.213 4.953 4.740 0.000 0.000 0.231 369 N C -0.724 174.716 175.510 -0.116 0.000 1.134 369 N CA 0.116 53.107 53.050 -0.099 0.000 0.856 369 N CB 0.574 39.010 38.487 -0.087 0.000 1.068 369 N HN 0.230 nan 8.380 nan 0.000 0.510 370 I N 1.465 121.986 120.570 -0.081 0.000 2.404 370 I HA 0.377 4.547 4.170 0.000 0.000 0.293 370 I C 0.219 176.297 176.117 -0.064 0.000 0.992 370 I CA -0.608 60.650 61.300 -0.071 0.000 1.149 370 I CB 1.613 39.590 38.000 -0.038 0.000 1.315 370 I HN -0.208 nan 8.210 nan 0.000 0.446 371 L N 5.717 126.894 121.223 -0.076 0.000 2.334 371 L HA 0.671 5.011 4.340 0.000 0.000 0.272 371 L C -0.475 176.323 176.870 -0.120 0.000 1.020 371 L CA -1.065 53.717 54.840 -0.096 0.000 0.812 371 L CB 2.237 44.232 42.059 -0.107 0.000 1.264 371 L HN 0.176 nan 8.230 nan 0.000 0.439 372 V N 0.555 120.363 119.914 -0.175 0.000 2.495 372 V HA 0.360 4.480 4.120 0.000 0.000 0.298 372 V C 0.255 176.192 176.094 -0.260 0.000 1.031 372 V CA -0.581 61.563 62.300 -0.261 0.000 0.871 372 V CB 1.706 33.248 31.823 -0.469 0.000 0.988 372 V HN 0.948 nan 8.190 nan 0.000 0.432 373 S N 2.364 117.939 115.700 -0.208 0.000 2.686 373 S HA 0.174 4.644 4.470 0.000 0.000 0.270 373 S C 1.051 175.558 174.600 -0.155 0.000 1.194 373 S CA 0.080 58.191 58.200 -0.148 0.000 0.990 373 S CB 0.883 64.031 63.200 -0.087 0.000 1.029 373 S HN 0.858 nan 8.310 nan 0.000 0.560 374 D N -0.030 120.325 120.400 -0.075 0.000 2.263 374 D HA -0.142 4.498 4.640 0.000 0.000 0.208 374 D C 1.405 177.678 176.300 -0.045 0.000 0.971 374 D CA 1.594 55.568 54.000 -0.044 0.000 0.867 374 D CB -0.972 39.835 40.800 0.012 0.000 0.929 374 D HN 0.689 nan 8.370 nan 0.000 0.492 375 T N -1.636 112.889 114.554 -0.048 0.000 3.206 375 T HA 0.318 4.668 4.350 0.000 0.000 0.253 375 T C 1.232 175.899 174.700 -0.055 0.000 1.042 375 T CA -0.486 61.595 62.100 -0.032 0.000 0.931 375 T CB -0.590 68.269 68.868 -0.015 0.000 1.029 375 T HN 0.257 nan 8.240 nan 0.000 0.564 376 L N 1.001 122.151 121.223 -0.120 0.000 3.717 376 L HA -0.181 4.159 4.340 0.000 0.000 0.411 376 L C 0.377 177.174 176.870 -0.121 0.000 1.233 376 L CA 0.347 55.087 54.840 -0.165 0.000 0.917 376 L CB -2.932 39.085 42.059 -0.070 0.000 1.902 376 L HN 0.706 nan 8.230 nan 0.000 0.894 377 S N -1.865 113.768 115.700 -0.112 0.000 2.651 377 S HA 0.734 5.205 4.470 0.000 0.000 0.291 377 S C -0.026 174.515 174.600 -0.099 0.000 1.141 377 S CA -0.779 57.369 58.200 -0.086 0.000 1.027 377 S CB 2.523 65.688 63.200 -0.059 0.000 1.043 377 S HN 0.264 nan 8.310 nan 0.000 0.530 378 C N 1.561 120.817 119.300 -0.074 0.000 2.435 378 C HA 0.749 5.209 4.460 0.000 0.000 0.333 378 C C 0.021 174.987 174.990 -0.039 0.000 1.202 378 C CA -0.778 58.201 59.018 -0.066 0.000 1.830 378 C CB 0.879 28.591 27.740 -0.048 0.000 2.326 378 C HN 0.910 nan 8.230 nan 0.000 0.507 379 K N 2.164 122.541 120.400 -0.037 0.000 2.469 379 K HA 0.559 4.880 4.320 0.000 0.000 0.254 379 K C -1.007 175.584 176.600 -0.014 0.000 0.939 379 K CA -0.614 55.669 56.287 -0.006 0.000 0.812 379 K CB 1.686 34.192 32.500 0.011 0.000 1.301 379 K HN 0.426 nan 8.250 nan 0.000 0.433 380 I N 2.064 122.640 120.570 0.011 0.000 2.588 380 I HA 0.242 4.412 4.170 0.000 0.000 0.283 380 I C 0.540 176.606 176.117 -0.085 0.000 1.119 380 I CA 0.260 61.528 61.300 -0.054 0.000 1.419 380 I CB 0.401 38.398 38.000 -0.005 0.000 1.394 380 I HN 0.774 nan 8.210 nan 0.000 0.562 381 A N 4.293 126.947 122.820 -0.277 0.000 2.524 381 A HA 0.599 4.919 4.320 0.000 0.000 0.286 381 A C -0.413 176.846 177.584 -0.542 0.000 1.203 381 A CA -0.469 51.365 52.037 -0.338 0.000 0.736 381 A CB 0.994 19.917 19.000 -0.128 0.000 1.322 381 A HN 0.722 nan 8.150 nan 0.000 0.424 382 D N -1.332 118.839 120.400 -0.382 0.000 3.508 382 D HA -0.148 4.492 4.640 0.000 0.000 0.232 382 D C -0.717 175.286 176.300 -0.495 0.000 1.131 382 D CA 0.700 54.531 54.000 -0.281 0.000 1.040 382 D CB -1.111 39.600 40.800 -0.148 0.000 0.879 382 D HN 0.439 nan 8.370 nan 0.000 0.407 383 F N 0.288 120.141 119.950 -0.162 0.000 2.660 383 F HA 0.324 4.851 4.527 0.000 0.000 0.297 383 F C 2.288 177.939 175.800 -0.248 0.000 1.132 383 F CA 0.135 57.969 58.000 -0.277 0.000 1.372 383 F CB 0.419 39.298 39.000 -0.201 0.000 1.003 383 F HN 0.344 nan 8.300 nan 0.000 0.524 384 G N 0.298 109.030 108.800 -0.114 0.000 2.432 384 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 384 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 384 G C 1.471 176.308 174.900 -0.105 0.000 1.135 384 G CA 0.644 45.683 45.100 -0.102 0.000 0.767 384 G HN 0.418 nan 8.290 nan 0.000 0.550 385 L N 0.547 121.681 121.223 -0.148 0.000 2.607 385 L HA 0.385 4.725 4.340 0.000 0.000 0.228 385 L C 1.611 178.391 176.870 -0.150 0.000 1.123 385 L CA -0.456 54.307 54.840 -0.129 0.000 0.890 385 L CB 0.085 42.080 42.059 -0.106 0.000 1.103 385 L HN 0.197 nan 8.230 nan 0.000 0.468 386 A N 1.061 123.794 122.820 -0.145 0.000 2.445 386 A HA 0.483 4.803 4.320 0.000 0.000 0.242 386 A C 0.022 177.628 177.584 0.038 0.000 1.075 386 A CA 0.190 52.202 52.037 -0.041 0.000 0.777 386 A CB 0.236 19.276 19.000 0.066 0.000 1.013 386 A HN 0.192 nan 8.150 nan 0.000 0.493 387 R N 0.525 121.082 120.500 0.095 0.000 2.698 387 R HA 0.388 4.728 4.340 0.000 0.000 0.275 387 R C -1.476 174.821 176.300 -0.006 0.000 1.001 387 R CA -0.982 55.151 56.100 0.055 0.000 0.896 387 R CB 1.331 31.612 30.300 -0.031 0.000 1.218 387 R HN 0.664 nan 8.270 nan 0.000 0.462 388 L N 2.921 124.019 121.223 -0.207 0.000 2.367 388 L HA 0.319 4.659 4.340 0.000 0.000 0.275 388 L C -0.423 176.252 176.870 -0.325 0.000 1.129 388 L CA 0.091 54.551 54.840 -0.634 0.000 0.839 388 L CB 0.366 42.086 42.059 -0.564 0.000 1.133 388 L HN 0.387 nan 8.230 nan 0.000 0.453 389 I N 5.719 126.105 120.570 -0.305 0.000 2.297 389 I HA 0.200 4.370 4.170 0.000 0.000 0.291 389 I C 1.071 177.103 176.117 -0.141 0.000 1.033 389 I CA -0.154 61.054 61.300 -0.154 0.000 1.253 389 I CB 0.950 38.895 38.000 -0.091 0.000 1.396 389 I HN 0.709 nan 8.210 nan 0.000 0.476 390 E N 3.911 124.049 120.200 -0.103 0.000 2.033 390 E HA -0.047 4.303 4.350 0.000 0.000 0.189 390 E C 0.014 176.579 176.600 -0.058 0.000 0.979 390 E CA 1.142 57.492 56.400 -0.083 0.000 0.802 390 E CB 0.247 29.908 29.700 -0.064 0.000 0.763 390 E HN 0.629 nan 8.360 nan 0.000 0.449 391 D N -0.201 120.173 120.400 -0.042 0.000 2.442 391 D HA 0.073 4.713 4.640 0.000 0.000 0.254 391 D C 0.789 177.077 176.300 -0.021 0.000 1.069 391 D CA -0.576 53.407 54.000 -0.028 0.000 1.017 391 D CB 0.611 41.399 40.800 -0.019 0.000 1.172 391 D HN -0.201 nan 8.370 nan 0.000 0.561 392 N N 0.423 119.117 118.700 -0.011 0.000 2.417 392 N HA -0.173 4.567 4.740 0.000 0.000 0.187 392 N C -0.162 175.357 175.510 0.016 0.000 1.027 392 N CA 1.176 54.227 53.050 0.001 0.000 0.891 392 N CB 0.163 38.653 38.487 0.005 0.000 0.956 392 N HN 0.530 nan 8.380 nan 0.000 0.442 396 A N 2.606 125.586 122.820 0.266 0.000 2.327 396 A HA 0.736 5.056 4.320 0.000 0.000 0.255 396 A C 0.688 178.397 177.584 0.208 0.000 1.099 396 A CA -0.432 51.772 52.037 0.278 0.000 0.801 396 A CB 0.302 19.617 19.000 0.525 0.000 1.062 396 A HN 0.869 nan 8.150 nan 0.000 0.496 397 R N -0.421 120.182 120.500 0.171 0.000 2.694 397 R HA 0.073 4.413 4.340 0.000 0.000 0.268 397 R C 0.536 176.909 176.300 0.122 0.000 1.061 397 R CA -0.207 55.961 56.100 0.113 0.000 1.133 397 R CB 0.331 30.675 30.300 0.073 0.000 1.020 397 R HN 0.760 nan 8.270 nan 0.000 0.475 398 E N 2.660 122.913 120.200 0.089 0.000 2.153 398 E HA -0.126 4.225 4.350 0.000 0.000 0.194 398 E C 1.598 178.239 176.600 0.068 0.000 0.988 398 E CA 1.593 58.043 56.400 0.084 0.000 0.811 398 E CB -0.196 29.540 29.700 0.060 0.000 0.746 398 E HN 0.921 nan 8.360 nan 0.000 0.466 399 G N 0.976 109.804 108.800 0.047 0.000 2.598 399 G HA2 0.041 4.001 3.960 0.000 0.000 0.215 399 G HA3 0.041 4.001 3.960 0.000 0.000 0.215 399 G C 0.715 175.612 174.900 -0.005 0.000 1.131 399 G CA 0.436 45.548 45.100 0.020 0.000 0.785 399 G HN 0.308 nan 8.290 nan 0.000 0.539 400 A N 0.973 123.802 122.820 0.016 0.000 2.477 400 A HA 0.538 4.859 4.320 0.000 0.000 0.246 400 A C 0.408 177.882 177.584 -0.183 0.000 1.078 400 A CA -0.117 51.861 52.037 -0.099 0.000 0.770 400 A CB 0.355 19.390 19.000 0.059 0.000 1.011 400 A HN 0.298 nan 8.150 nan 0.000 0.494 401 K N 1.951 122.076 120.400 -0.458 0.000 2.371 401 K HA 0.749 5.069 4.320 0.000 0.000 0.251 401 K C -1.636 174.599 176.600 -0.609 0.000 0.934 401 K CA -0.325 55.775 56.287 -0.313 0.000 0.798 401 K CB 1.364 33.784 32.500 -0.133 0.000 1.204 401 K HN 0.372 nan 8.250 nan 0.000 0.427 402 F N 0.376 120.394 119.950 0.112 0.000 2.620 402 F HA 0.402 4.929 4.527 0.000 0.000 0.320 402 F C -2.111 173.773 175.800 0.140 0.000 1.069 402 F CA -2.413 55.674 58.000 0.145 0.000 0.953 402 F CB 1.490 40.632 39.000 0.237 0.000 1.322 402 F HN 0.315 nan 8.300 nan 0.000 0.479 403 P HA 0.073 nan 4.420 nan 0.000 0.260 403 P C 0.893 178.412 177.300 0.366 0.000 1.207 403 P CA 0.193 63.497 63.100 0.341 0.000 0.780 403 P CB 0.141 32.056 31.700 0.357 0.000 0.789 404 I N 3.227 123.945 120.570 0.247 0.000 2.208 404 I HA -0.229 3.941 4.170 0.000 0.000 0.245 404 I C 1.765 177.967 176.117 0.142 0.000 1.097 404 I CA 1.713 63.098 61.300 0.142 0.000 1.363 404 I CB -0.859 37.169 38.000 0.048 0.000 1.051 404 I HN 0.425 nan 8.210 nan 0.000 0.413 405 K N -0.928 119.588 120.400 0.194 0.000 2.283 405 K HA -0.149 4.171 4.320 0.000 0.000 0.202 405 K C 1.911 178.582 176.600 0.118 0.000 1.048 405 K CA 0.972 57.306 56.287 0.080 0.000 0.948 405 K CB -0.003 32.432 32.500 -0.108 0.000 0.742 405 K HN 0.433 nan 8.250 nan 0.000 0.458 406 W N 1.163 122.620 121.300 0.262 0.000 3.013 406 W HA 0.104 4.764 4.660 0.000 0.000 0.280 406 W C 0.185 176.898 176.519 0.324 0.000 1.249 406 W CA -0.004 57.525 57.345 0.306 0.000 1.577 406 W CB 0.403 30.010 29.460 0.246 0.000 1.057 406 W HN -0.177 nan 8.180 nan 0.000 0.613 407 T N 1.490 116.277 114.554 0.389 0.000 2.845 407 T HA 0.489 4.839 4.350 0.000 0.000 0.288 407 T C 0.353 174.921 174.700 -0.221 0.000 0.980 407 T CA -0.369 61.828 62.100 0.161 0.000 1.071 407 T CB 1.960 70.912 68.868 0.140 0.000 0.941 407 T HN -0.035 nan 8.240 nan 0.000 0.487 408 A N 4.826 127.394 122.820 -0.420 0.000 2.483 408 A HA 0.341 4.661 4.320 0.000 0.000 0.238 408 A C -1.168 175.923 177.584 -0.821 0.000 1.070 408 A CA -1.107 50.334 52.037 -0.993 0.000 0.770 408 A CB -0.208 18.480 19.000 -0.520 0.000 1.008 408 A HN 0.541 nan 8.150 nan 0.000 0.497 409 P HA -0.238 nan 4.420 nan 0.000 0.215 409 P C 1.398 178.349 177.300 -0.583 0.000 1.157 409 P CA 1.771 64.485 63.100 -0.643 0.000 0.874 409 P CB 0.065 31.417 31.700 -0.581 0.000 0.790 410 E N 0.127 120.011 120.200 -0.526 0.000 2.204 410 E HA -0.154 4.196 4.350 0.000 0.000 0.195 410 E C 1.832 178.126 176.600 -0.510 0.000 0.990 410 E CA 1.734 57.835 56.400 -0.498 0.000 0.821 410 E CB -1.165 28.425 29.700 -0.185 0.000 0.750 410 E HN 0.181 nan 8.360 nan 0.000 0.477 411 A N 1.534 123.990 122.820 -0.607 0.000 1.930 411 A HA 0.053 4.374 4.320 0.000 0.000 0.215 411 A C 2.394 179.644 177.584 -0.557 0.000 1.176 411 A CA 0.843 52.360 52.037 -0.866 0.000 0.632 411 A CB -0.498 17.582 19.000 -1.533 0.000 0.819 411 A HN 0.216 nan 8.150 nan 0.000 0.445 412 I N 0.227 120.541 120.570 -0.426 0.000 2.252 412 I HA -0.237 3.933 4.170 0.000 0.000 0.245 412 I C 1.980 177.958 176.117 -0.233 0.000 1.102 412 I CA 1.173 62.336 61.300 -0.229 0.000 1.385 412 I CB -0.336 37.534 38.000 -0.217 0.000 1.064 412 I HN 0.303 nan 8.210 nan 0.000 0.414 413 N N -0.104 118.339 118.700 -0.427 0.000 2.290 413 N HA -0.107 4.633 4.740 0.000 0.000 0.179 413 N C 1.278 176.610 175.510 -0.296 0.000 1.016 413 N CA 1.352 54.115 53.050 -0.479 0.000 0.871 413 N CB -0.050 37.915 38.487 -0.870 0.000 0.987 413 N HN 0.365 nan 8.380 nan 0.000 0.431 414 Y N -1.183 119.054 120.300 -0.105 0.000 2.453 414 Y HA 0.411 4.961 4.550 0.000 0.000 0.247 414 Y C 1.642 177.509 175.900 -0.055 0.000 1.124 414 Y CA -0.391 57.665 58.100 -0.072 0.000 1.243 414 Y CB -0.086 38.325 38.460 -0.081 0.000 1.213 414 Y HN 0.047 nan 8.280 nan 0.000 0.523 415 G N 1.091 109.890 108.800 -0.001 0.000 2.162 415 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 415 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 415 G C 0.306 175.209 174.900 0.005 0.000 0.976 415 G CA 0.555 45.679 45.100 0.041 0.000 0.655 415 G HN 0.482 nan 8.290 nan 0.000 0.533 416 T N -1.063 113.443 114.554 -0.080 0.000 2.743 416 T HA 0.686 5.036 4.350 0.000 0.000 0.293 416 T C -0.319 174.264 174.700 -0.195 0.000 0.945 416 T CA -0.667 61.420 62.100 -0.023 0.000 1.030 416 T CB 1.283 70.182 68.868 0.051 0.000 0.912 416 T HN 0.278 nan 8.240 nan 0.000 0.483 417 F N 2.272 122.199 119.950 -0.039 0.000 2.495 417 F HA 0.673 5.200 4.527 0.000 0.000 0.327 417 F C 1.012 176.808 175.800 -0.005 0.000 1.103 417 F CA -0.542 57.428 58.000 -0.049 0.000 0.949 417 F CB 2.517 41.465 39.000 -0.087 0.000 1.142 417 F HN 0.953 nan 8.300 nan 0.000 0.457 418 T N -0.609 114.058 114.554 0.189 0.000 2.804 418 T HA 0.355 4.705 4.350 0.000 0.000 0.290 418 T C 0.436 175.240 174.700 0.174 0.000 1.099 418 T CA -0.618 61.568 62.100 0.142 0.000 1.011 418 T CB 1.122 70.041 68.868 0.085 0.000 1.291 418 T HN 0.420 nan 8.240 nan 0.000 0.523 419 I N 0.829 121.493 120.570 0.157 0.000 2.567 419 I HA 0.004 4.174 4.170 0.000 0.000 0.257 419 I C 1.897 178.135 176.117 0.201 0.000 1.184 419 I CA 1.438 62.871 61.300 0.221 0.000 1.451 419 I CB -0.466 37.657 38.000 0.205 0.000 1.089 419 I HN 0.512 nan 8.210 nan 0.000 0.441 420 K N 0.286 120.758 120.400 0.121 0.000 2.283 420 K HA -0.009 4.311 4.320 0.000 0.000 0.202 420 K C 2.281 178.977 176.600 0.161 0.000 1.048 420 K CA 1.274 57.612 56.287 0.086 0.000 0.948 420 K CB -0.676 31.860 32.500 0.061 0.000 0.742 420 K HN 0.578 nan 8.250 nan 0.000 0.458 421 S N 0.923 116.730 115.700 0.179 0.000 2.406 421 S HA -0.092 4.379 4.470 0.000 0.000 0.228 421 S C 1.466 176.268 174.600 0.337 0.000 1.020 421 S CA 0.863 59.181 58.200 0.196 0.000 0.965 421 S CB -0.072 63.196 63.200 0.114 0.000 0.798 421 S HN 0.101 nan 8.310 nan 0.000 0.488 422 D N 1.638 122.261 120.400 0.371 0.000 2.144 422 D HA -0.000 4.640 4.640 0.000 0.000 0.200 422 D C 2.086 178.723 176.300 0.561 0.000 0.978 422 D CA 0.790 55.080 54.000 0.483 0.000 0.833 422 D CB -0.476 40.640 40.800 0.528 0.000 0.961 422 D HN 0.313 nan 8.370 nan 0.000 0.470 423 V N 0.878 120.967 119.914 0.292 0.000 2.343 423 V HA -0.206 3.914 4.120 0.000 0.000 0.247 423 V C 2.174 178.434 176.094 0.276 0.000 1.051 423 V CA 1.268 63.560 62.300 -0.014 0.000 1.036 423 V CB -0.431 31.209 31.823 -0.305 0.000 0.654 423 V HN 0.399 nan 8.190 nan 0.000 0.451 424 W N 0.573 121.991 121.300 0.196 0.000 2.335 424 W HA -0.233 4.428 4.660 0.000 0.000 0.311 424 W C 2.769 179.532 176.519 0.407 0.000 1.213 424 W CA 2.231 59.769 57.345 0.321 0.000 1.274 424 W CB -0.617 29.001 29.460 0.263 0.000 1.148 424 W HN 0.345 nan 8.180 nan 0.000 0.498 425 S N 0.063 116.196 115.700 0.721 0.000 2.382 425 S HA -0.249 4.221 4.470 0.000 0.000 0.228 425 S C 1.810 176.719 174.600 0.515 0.000 1.027 425 S CA 1.507 60.092 58.200 0.640 0.000 0.991 425 S CB -0.930 62.605 63.200 0.558 0.000 0.823 425 S HN 0.265 nan 8.310 nan 0.000 0.469 426 F N 2.133 122.289 119.950 0.344 0.000 2.171 426 F HA 0.066 4.593 4.527 0.000 0.000 0.300 426 F C 2.171 178.051 175.800 0.134 0.000 1.090 426 F CA 1.391 59.548 58.000 0.262 0.000 1.293 426 F CB -0.967 38.252 39.000 0.364 0.000 1.013 426 F HN 0.254 nan 8.300 nan 0.000 0.486 427 G N 1.047 109.882 108.800 0.059 0.000 2.440 427 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 427 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 427 G C 1.650 176.562 174.900 0.020 0.000 1.154 427 G CA 1.092 46.025 45.100 -0.279 0.000 0.767 427 G HN 0.345 nan 8.290 nan 0.000 0.552 428 I N 0.735 121.480 120.570 0.292 0.000 2.226 428 I HA -0.067 4.103 4.170 0.000 0.000 0.245 428 I C 2.674 178.829 176.117 0.063 0.000 1.100 428 I CA 0.686 62.084 61.300 0.162 0.000 1.374 428 I CB -1.180 36.853 38.000 0.054 0.000 1.057 428 I HN 0.183 nan 8.210 nan 0.000 0.413 429 L N 0.527 121.811 121.223 0.100 0.000 2.079 429 L HA -0.208 4.132 4.340 0.000 0.000 0.210 429 L C 2.560 179.350 176.870 -0.134 0.000 1.081 429 L CA 1.261 56.132 54.840 0.051 0.000 0.752 429 L CB -0.134 41.938 42.059 0.021 0.000 0.896 429 L HN 0.148 nan 8.230 nan 0.000 0.433 430 L N -0.487 120.543 121.223 -0.322 0.000 2.127 430 L HA -0.226 4.114 4.340 0.000 0.000 0.211 430 L C 2.704 179.499 176.870 -0.126 0.000 1.089 430 L CA 1.864 56.528 54.840 -0.293 0.000 0.757 430 L CB -1.131 40.708 42.059 -0.367 0.000 0.899 430 L HN 0.519 nan 8.230 nan 0.000 0.434 431 T N -3.454 111.063 114.554 -0.062 0.000 2.867 431 T HA -0.160 4.190 4.350 0.000 0.000 0.268 431 T C 1.556 176.239 174.700 -0.027 0.000 1.057 431 T CA 1.062 63.147 62.100 -0.025 0.000 1.136 431 T CB -0.221 68.633 68.868 -0.023 0.000 0.874 431 T HN 0.397 nan 8.240 nan 0.000 0.466 432 E N 0.828 121.027 120.200 -0.002 0.000 2.106 432 E HA 0.019 4.369 4.350 0.000 0.000 0.192 432 E C 2.157 178.748 176.600 -0.015 0.000 0.984 432 E CA 1.042 57.465 56.400 0.038 0.000 0.806 432 E CB -0.292 29.486 29.700 0.132 0.000 0.750 432 E HN 0.556 nan 8.360 nan 0.000 0.458 433 I N 0.467 121.004 120.570 -0.055 0.000 2.163 433 I HA -0.216 3.955 4.170 0.000 0.000 0.240 433 I C 2.471 178.484 176.117 -0.173 0.000 1.081 433 I CA 0.759 61.994 61.300 -0.109 0.000 1.353 433 I CB -0.146 37.794 38.000 -0.100 0.000 1.054 433 I HN 0.015 nan 8.210 nan 0.000 0.407 434 V N 0.807 120.657 119.914 -0.107 0.000 2.970 434 V HA -0.157 3.964 4.120 0.000 0.000 0.260 434 V C 2.080 178.150 176.094 -0.040 0.000 1.100 434 V CA 2.144 64.393 62.300 -0.085 0.000 1.122 434 V CB -0.537 31.265 31.823 -0.034 0.000 0.721 434 V HN 0.653 nan 8.190 nan 0.000 0.483 435 T N -3.769 110.773 114.554 -0.020 0.000 3.186 435 T HA 0.130 4.481 4.350 0.000 0.000 0.257 435 T C 0.614 175.391 174.700 0.129 0.000 1.029 435 T CA -0.053 62.082 62.100 0.058 0.000 0.916 435 T CB -0.494 68.391 68.868 0.029 0.000 1.041 435 T HN 0.615 nan 8.240 nan 0.000 0.562 436 H N 1.025 120.094 119.070 -0.001 0.000 2.626 436 H HA -0.203 4.353 4.556 0.000 0.000 0.317 436 H C 1.472 176.804 175.328 0.008 0.000 1.140 436 H CA 1.123 57.167 56.048 -0.006 0.000 1.134 436 H CB -1.679 28.066 29.762 -0.029 0.000 1.486 436 H HN 0.940 nan 8.280 nan 0.000 0.417 437 G N -0.235 108.611 108.800 0.077 0.000 2.157 437 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 437 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 437 G C 0.418 175.377 174.900 0.100 0.000 0.982 437 G CA 0.131 45.286 45.100 0.091 0.000 0.650 437 G HN 0.371 nan 8.290 nan 0.000 0.527 438 R N 0.092 120.640 120.500 0.080 0.000 2.738 438 R HA 0.473 4.813 4.340 0.000 0.000 0.268 438 R C 1.145 177.495 176.300 0.082 0.000 1.062 438 R CA -0.835 55.307 56.100 0.070 0.000 1.158 438 R CB 0.097 30.421 30.300 0.040 0.000 1.046 438 R HN 0.369 nan 8.270 nan 0.000 0.493 439 I N 3.713 124.334 120.570 0.085 0.000 2.588 439 I HA 0.062 4.232 4.170 0.000 0.000 0.283 439 I C -1.707 174.390 176.117 -0.033 0.000 1.119 439 I CA -1.636 59.718 61.300 0.090 0.000 1.419 439 I CB 0.584 38.656 38.000 0.120 0.000 1.394 439 I HN 0.158 nan 8.210 nan 0.000 0.562 440 P HA -0.036 nan 4.420 nan 0.000 0.269 440 P C -1.051 176.175 177.300 -0.123 0.000 1.217 440 P CA 0.138 63.048 63.100 -0.317 0.000 0.783 440 P CB 0.116 31.450 31.700 -0.610 0.000 0.898 441 Y N -1.846 118.360 120.300 -0.158 0.000 3.001 441 Y HA -0.163 4.387 4.550 0.000 0.000 0.187 441 Y C -1.847 174.010 175.900 -0.071 0.000 1.462 441 Y CA -0.428 57.603 58.100 -0.115 0.000 0.936 441 Y CB -2.703 35.679 38.460 -0.130 0.000 1.337 441 Y HN 0.411 nan 8.280 nan 0.000 0.428 442 P HA 0.122 nan 4.420 nan 0.000 0.261 442 P C 1.076 178.399 177.300 0.039 0.000 1.173 442 P CA 2.224 65.340 63.100 0.027 0.000 0.760 442 P CB 0.580 32.279 31.700 -0.001 0.000 0.783 443 G N 2.081 110.902 108.800 0.035 0.000 2.155 443 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 443 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 443 G C -0.024 174.895 174.900 0.032 0.000 0.983 443 G CA -0.008 45.109 45.100 0.029 0.000 0.676 443 G HN 0.467 nan 8.290 nan 0.000 0.528 444 M N 1.017 120.642 119.600 0.042 0.000 2.465 444 M HA 0.498 4.978 4.480 0.000 0.000 0.316 444 M C 0.759 177.061 176.300 0.005 0.000 1.121 444 M CA -0.371 54.943 55.300 0.022 0.000 0.934 444 M CB 2.170 34.786 32.600 0.026 0.000 1.692 444 M HN 0.314 nan 8.290 nan 0.000 0.444 445 T N -1.916 112.631 114.554 -0.011 0.000 2.816 445 T HA 0.294 4.644 4.350 0.000 0.000 0.282 445 T C 0.849 175.519 174.700 -0.050 0.000 0.993 445 T CA -0.759 61.332 62.100 -0.015 0.000 0.994 445 T CB 0.657 69.519 68.868 -0.010 0.000 1.025 445 T HN 0.581 nan 8.240 nan 0.000 0.529 446 N N 1.520 120.196 118.700 -0.040 0.000 2.120 446 N HA -0.011 4.730 4.740 0.000 0.000 0.188 446 N C -1.020 174.438 175.510 -0.087 0.000 1.024 446 N CA 0.982 53.990 53.050 -0.071 0.000 0.852 446 N CB -1.740 36.731 38.487 -0.027 0.000 1.003 446 N HN 0.542 nan 8.380 nan 0.000 0.424 447 P HA -0.101 nan 4.420 nan 0.000 0.215 447 P C 1.126 178.383 177.300 -0.071 0.000 1.153 447 P CA 1.308 64.373 63.100 -0.058 0.000 0.853 447 P CB 0.020 31.698 31.700 -0.037 0.000 0.788 448 E N -0.788 119.372 120.200 -0.067 0.000 2.106 448 E HA -0.099 4.251 4.350 0.000 0.000 0.192 448 E C 1.970 178.502 176.600 -0.112 0.000 0.984 448 E CA 0.887 57.249 56.400 -0.063 0.000 0.806 448 E CB -0.575 29.104 29.700 -0.037 0.000 0.750 448 E HN 0.051 nan 8.360 nan 0.000 0.458 449 V N 1.873 121.666 119.914 -0.202 0.000 2.295 449 V HA -0.262 3.858 4.120 0.000 0.000 0.246 449 V C 2.284 178.217 176.094 -0.267 0.000 1.049 449 V CA 1.275 63.344 62.300 -0.385 0.000 1.024 449 V CB -0.370 31.071 31.823 -0.636 0.000 0.648 449 V HN 0.290 nan 8.190 nan 0.000 0.447 450 I N 0.029 120.480 120.570 -0.197 0.000 2.163 450 I HA -0.321 3.849 4.170 0.000 0.000 0.243 450 I C 2.577 178.624 176.117 -0.117 0.000 1.085 450 I CA 2.064 63.274 61.300 -0.149 0.000 1.347 450 I CB -1.208 36.720 38.000 -0.119 0.000 1.044 450 I HN 0.502 nan 8.210 nan 0.000 0.408 451 Q N 1.066 120.807 119.800 -0.099 0.000 2.084 451 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 451 Q C 1.986 177.929 176.000 -0.095 0.000 0.978 451 Q CA 1.844 57.596 55.803 -0.085 0.000 0.844 451 Q CB -0.060 28.640 28.738 -0.064 0.000 0.898 451 Q HN 0.570 nan 8.270 nan 0.000 0.426 452 N N -0.119 118.542 118.700 -0.065 0.000 2.142 452 N HA -0.126 4.614 4.740 0.000 0.000 0.186 452 N C 1.988 177.482 175.510 -0.027 0.000 1.023 452 N CA 1.007 54.047 53.050 -0.016 0.000 0.852 452 N CB -0.056 38.514 38.487 0.138 0.000 0.998 452 N HN 0.240 nan 8.380 nan 0.000 0.424 453 L N 1.423 122.631 121.223 -0.026 0.000 2.042 453 L HA -0.163 4.177 4.340 0.000 0.000 0.210 453 L C 1.930 178.790 176.870 -0.017 0.000 1.076 453 L CA 1.297 56.148 54.840 0.019 0.000 0.749 453 L CB -0.352 41.708 42.059 0.002 0.000 0.893 453 L HN 0.203 nan 8.230 nan 0.000 0.432 454 E N -0.129 120.029 120.200 -0.069 0.000 2.347 454 E HA -0.143 4.207 4.350 0.000 0.000 0.196 454 E C 1.999 178.540 176.600 -0.099 0.000 1.008 454 E CA 0.419 56.775 56.400 -0.074 0.000 0.852 454 E CB 0.063 29.714 29.700 -0.082 0.000 0.783 454 E HN 0.469 nan 8.360 nan 0.000 0.505 455 R N -0.540 119.856 120.500 -0.174 0.000 2.297 455 R HA 0.064 4.404 4.340 0.000 0.000 0.197 455 R C 1.251 177.423 176.300 -0.213 0.000 0.943 455 R CA 0.570 56.506 56.100 -0.273 0.000 1.038 455 R CB 0.510 30.463 30.300 -0.577 0.000 0.957 455 R HN 0.227 nan 8.270 nan 0.000 0.484 456 G N -0.320 108.433 108.800 -0.079 0.000 2.179 456 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 456 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 456 G C -0.151 174.862 174.900 0.189 0.000 0.990 456 G CA -0.434 44.696 45.100 0.049 0.000 0.646 456 G HN 0.124 nan 8.290 nan 0.000 0.517 457 Y N 0.979 121.312 120.300 0.054 0.000 2.314 457 Y HA 0.766 5.316 4.550 0.000 0.000 0.334 457 Y C 1.291 177.234 175.900 0.072 0.000 1.266 457 Y CA -0.837 57.301 58.100 0.064 0.000 1.391 457 Y CB 0.491 38.981 38.460 0.050 0.000 1.306 457 Y HN 0.120 nan 8.280 nan 0.000 0.558 458 R N 0.424 121.068 120.500 0.239 0.000 2.987 458 R HA 0.365 4.705 4.340 0.000 0.000 0.248 458 R C -0.539 175.801 176.300 0.066 0.000 1.264 458 R CA -1.539 54.618 56.100 0.094 0.000 1.026 458 R CB 1.042 31.409 30.300 0.111 0.000 1.286 458 R HN 0.764 nan 8.270 nan 0.000 0.483 459 M N 1.435 120.920 119.600 -0.190 0.000 2.251 459 M HA 0.015 4.495 4.480 0.000 0.000 0.343 459 M C -0.247 176.096 176.300 0.072 0.000 1.245 459 M CA 0.114 55.300 55.300 -0.189 0.000 1.061 459 M CB 0.556 32.750 32.600 -0.677 0.000 1.723 459 M HN 0.160 nan 8.290 nan 0.000 0.449 460 V N 6.420 126.343 119.914 0.015 0.000 2.763 460 V HA -0.021 4.099 4.120 0.000 0.000 0.306 460 V C 0.609 176.660 176.094 -0.071 0.000 1.059 460 V CA 0.167 62.456 62.300 -0.019 0.000 1.138 460 V CB 0.334 32.123 31.823 -0.057 0.000 0.940 460 V HN 0.818 nan 8.190 nan 0.000 0.489 461 R N 4.592 124.908 120.500 -0.307 0.000 2.485 461 R HA 0.057 4.397 4.340 0.000 0.000 0.304 461 R C -2.237 173.915 176.300 -0.246 0.000 0.934 461 R CA -0.906 54.849 56.100 -0.576 0.000 1.102 461 R CB -0.321 29.546 30.300 -0.721 0.000 0.906 461 R HN 0.521 nan 8.270 nan 0.000 0.407 462 P HA -0.049 nan 4.420 nan 0.000 0.268 462 P C -0.774 176.473 177.300 -0.087 0.000 1.208 462 P CA -0.018 63.035 63.100 -0.079 0.000 0.777 462 P CB 0.502 32.184 31.700 -0.030 0.000 0.875 463 D N 2.211 122.576 120.400 -0.058 0.000 2.488 463 D HA -0.032 4.608 4.640 0.000 0.000 0.238 463 D C 0.738 177.015 176.300 -0.038 0.000 1.138 463 D CA 0.630 54.599 54.000 -0.050 0.000 0.873 463 D CB -0.324 40.457 40.800 -0.032 0.000 1.183 463 D HN 0.342 nan 8.370 nan 0.000 0.458 464 N N -0.094 118.580 118.700 -0.044 0.000 2.714 464 N HA -0.222 4.518 4.740 0.000 0.000 0.250 464 N C -0.400 175.092 175.510 -0.030 0.000 1.117 464 N CA 0.391 53.422 53.050 -0.031 0.000 0.719 464 N CB -1.638 36.844 38.487 -0.009 0.000 1.081 464 N HN 0.406 nan 8.380 nan 0.000 0.557 465 C N 1.847 121.117 119.300 -0.050 0.000 2.394 465 C HA 0.349 4.809 4.460 0.000 0.000 0.362 465 C C -1.691 173.274 174.990 -0.043 0.000 1.268 465 C CA -1.499 57.498 59.018 -0.036 0.000 1.828 465 C CB -0.261 27.458 27.740 -0.035 0.000 2.442 465 C HN 0.188 nan 8.230 nan 0.000 0.549 466 P HA 0.056 nan 4.420 nan 0.000 0.262 466 P C 0.480 177.756 177.300 -0.040 0.000 1.182 466 P CA 0.595 63.657 63.100 -0.063 0.000 0.761 466 P CB 0.513 32.153 31.700 -0.100 0.000 0.795 467 E N 2.662 122.837 120.200 -0.041 0.000 2.153 467 E HA -0.225 4.125 4.350 0.000 0.000 0.194 467 E C 1.185 177.795 176.600 0.017 0.000 0.988 467 E CA 1.611 58.023 56.400 0.021 0.000 0.811 467 E CB -0.221 29.482 29.700 0.005 0.000 0.746 467 E HN 0.384 nan 8.360 nan 0.000 0.466 468 E N -0.097 120.038 120.200 -0.109 0.000 2.077 468 E HA -0.151 4.199 4.350 0.000 0.000 0.193 468 E C 1.850 178.419 176.600 -0.051 0.000 0.989 468 E CA 1.022 57.312 56.400 -0.182 0.000 0.800 468 E CB -0.364 28.968 29.700 -0.613 0.000 0.746 468 E HN 0.260 nan 8.360 nan 0.000 0.452 469 L N -0.494 120.694 121.223 -0.059 0.000 2.109 469 L HA -0.099 4.241 4.340 0.000 0.000 0.207 469 L C 2.084 178.989 176.870 0.059 0.000 1.086 469 L CA 1.494 56.395 54.840 0.101 0.000 0.760 469 L CB -0.508 41.587 42.059 0.059 0.000 0.910 469 L HN 0.155 nan 8.230 nan 0.000 0.437 470 Y N -0.146 120.113 120.300 -0.068 0.000 2.181 470 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 470 Y C 2.476 178.310 175.900 -0.110 0.000 1.146 470 Y CA 1.773 59.818 58.100 -0.092 0.000 1.164 470 Y CB -0.132 38.296 38.460 -0.054 0.000 0.982 470 Y HN 0.291 nan 8.280 nan 0.000 0.515 471 Q N -0.421 119.331 119.800 -0.079 0.000 2.224 471 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 471 Q C 2.318 178.217 176.000 -0.169 0.000 0.970 471 Q CA 1.097 56.811 55.803 -0.148 0.000 0.865 471 Q CB -0.606 28.130 28.738 -0.004 0.000 0.922 471 Q HN 0.505 nan 8.270 nan 0.000 0.445 472 L N 0.118 121.294 121.223 -0.079 0.000 2.093 472 L HA -0.089 4.251 4.340 0.000 0.000 0.208 472 L C 2.129 178.807 176.870 -0.320 0.000 1.085 472 L CA 1.398 56.190 54.840 -0.080 0.000 0.755 472 L CB -0.355 41.746 42.059 0.070 0.000 0.904 472 L HN 0.141 nan 8.230 nan 0.000 0.435 473 M N -1.292 117.990 119.600 -0.530 0.000 2.108 473 M HA -0.195 4.285 4.480 0.000 0.000 0.261 473 M C 2.193 177.634 176.300 -1.431 0.000 1.066 473 M CA 1.386 56.024 55.300 -1.103 0.000 1.107 473 M CB -0.439 31.391 32.600 -1.282 0.000 1.356 473 M HN 0.105 nan 8.290 nan 0.000 0.406 474 R N 0.743 120.684 120.500 -0.931 0.000 2.096 474 R HA -0.044 4.296 4.340 0.000 0.000 0.235 474 R C 2.084 178.169 176.300 -0.360 0.000 1.127 474 R CA 1.280 57.056 56.100 -0.540 0.000 0.968 474 R CB -1.257 28.828 30.300 -0.358 0.000 0.861 474 R HN 0.468 nan 8.270 nan 0.000 0.440 475 L N -0.203 120.829 121.223 -0.317 0.000 2.046 475 L HA -0.206 4.134 4.340 0.000 0.000 0.208 475 L C 2.532 179.269 176.870 -0.222 0.000 1.077 475 L CA 1.177 55.897 54.840 -0.199 0.000 0.747 475 L CB -0.653 41.323 42.059 -0.139 0.000 0.896 475 L HN 0.169 nan 8.230 nan 0.000 0.432 476 C N -1.118 117.952 119.300 -0.383 0.000 2.419 476 C HA -0.140 4.320 4.460 0.000 0.000 0.283 476 C C 1.782 176.615 174.990 -0.261 0.000 1.373 476 C CA 0.033 58.845 59.018 -0.344 0.000 1.781 476 C CB -1.014 26.435 27.740 -0.485 0.000 1.886 476 C HN 0.647 nan 8.230 nan 0.000 0.520 477 W N 1.436 122.487 121.300 -0.415 0.000 3.194 477 W HA 0.321 4.981 4.660 0.000 0.000 0.408 477 W C 0.619 177.059 176.519 -0.131 0.000 1.072 477 W CA -1.199 55.703 57.345 -0.738 0.000 1.953 477 W CB -0.947 27.925 29.460 -0.980 0.000 1.091 477 W HN 0.339 nan 8.180 nan 0.000 0.699 478 K N 0.842 121.341 120.400 0.164 0.000 2.414 478 K HA -0.054 4.266 4.320 0.000 0.000 0.272 478 K C 1.323 178.096 176.600 0.289 0.000 0.993 478 K CA 0.130 56.523 56.287 0.176 0.000 0.964 478 K CB 1.217 33.765 32.500 0.080 0.000 0.925 478 K HN -0.177 nan 8.250 nan 0.000 0.487 479 E N 2.739 123.067 120.200 0.214 0.000 2.023 479 E HA -0.173 4.177 4.350 0.000 0.000 0.196 479 E C -0.213 176.466 176.600 0.132 0.000 1.003 479 E CA 1.603 58.113 56.400 0.184 0.000 0.809 479 E CB 0.248 30.017 29.700 0.115 0.000 0.755 479 E HN 0.321 nan 8.360 nan 0.000 0.449 480 R N 0.541 121.098 120.500 0.096 0.000 2.298 480 R HA 0.119 4.459 4.340 0.000 0.000 0.310 480 R C -1.869 174.476 176.300 0.075 0.000 1.068 480 R CA -1.318 54.822 56.100 0.068 0.000 0.957 480 R CB 0.565 30.890 30.300 0.043 0.000 1.003 480 R HN 0.172 nan 8.270 nan 0.000 0.454 481 P HA -0.274 nan 4.420 nan 0.000 0.216 481 P C 0.981 178.304 177.300 0.038 0.000 1.154 481 P CA 1.344 64.484 63.100 0.067 0.000 0.865 481 P CB 0.159 31.887 31.700 0.046 0.000 0.789 482 E N -0.632 119.581 120.200 0.022 0.000 2.338 482 E HA -0.188 4.162 4.350 0.000 0.000 0.197 482 E C 0.732 177.322 176.600 -0.016 0.000 1.007 482 E CA 1.183 57.583 56.400 0.000 0.000 0.849 482 E CB -0.913 28.786 29.700 -0.001 0.000 0.774 482 E HN 0.280 nan 8.360 nan 0.000 0.506 483 D N 1.002 121.399 120.400 -0.005 0.000 2.347 483 D HA 0.046 4.686 4.640 0.000 0.000 0.213 483 D C 0.370 176.640 176.300 -0.050 0.000 0.985 483 D CA 0.200 54.184 54.000 -0.026 0.000 0.879 483 D CB 0.077 40.874 40.800 -0.005 0.000 0.919 483 D HN 0.158 nan 8.370 nan 0.000 0.526 484 R N 1.700 122.181 120.500 -0.030 0.000 2.594 484 R HA 0.218 4.558 4.340 0.000 0.000 0.272 484 R C -2.085 174.135 176.300 -0.133 0.000 1.074 484 R CA -1.158 54.905 56.100 -0.061 0.000 1.105 484 R CB 0.177 30.475 30.300 -0.003 0.000 1.008 484 R HN 0.047 nan 8.270 nan 0.000 0.472 485 P HA -0.007 nan 4.420 nan 0.000 0.274 485 P C -0.392 176.781 177.300 -0.212 0.000 1.246 485 P CA -0.309 62.644 63.100 -0.245 0.000 0.795 485 P CB 0.606 32.163 31.700 -0.239 0.000 1.006 486 T N -2.186 112.285 114.554 -0.140 0.000 2.849 486 T HA 0.233 4.583 4.350 0.000 0.000 0.284 486 T C 1.037 175.666 174.700 -0.120 0.000 1.004 486 T CA -0.259 61.777 62.100 -0.106 0.000 1.021 486 T CB -0.039 68.828 68.868 -0.001 0.000 1.013 486 T HN 0.113 nan 8.240 nan 0.000 0.527 487 F N 0.261 120.183 119.950 -0.045 0.000 2.293 487 F HA 0.076 4.603 4.527 0.000 0.000 0.300 487 F C 2.265 178.008 175.800 -0.095 0.000 1.086 487 F CA 1.112 59.032 58.000 -0.132 0.000 1.375 487 F CB -0.597 38.303 39.000 -0.166 0.000 1.045 487 F HN 0.707 nan 8.300 nan 0.000 0.516 488 D N -1.148 119.332 120.400 0.133 0.000 2.144 488 D HA -0.261 4.379 4.640 0.000 0.000 0.200 488 D C 2.158 178.488 176.300 0.050 0.000 0.978 488 D CA 1.069 55.114 54.000 0.076 0.000 0.833 488 D CB -0.269 40.575 40.800 0.074 0.000 0.961 488 D HN 0.334 nan 8.370 nan 0.000 0.470 489 Y N 0.718 120.989 120.300 -0.049 0.000 2.145 489 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 489 Y C 1.939 177.778 175.900 -0.102 0.000 1.145 489 Y CA 1.530 59.586 58.100 -0.074 0.000 1.148 489 Y CB -0.340 38.068 38.460 -0.086 0.000 0.981 489 Y HN -0.003 nan 8.280 nan 0.000 0.507 490 L N 0.219 121.430 121.223 -0.020 0.000 2.079 490 L HA -0.249 4.091 4.340 0.000 0.000 0.210 490 L C 2.806 179.569 176.870 -0.180 0.000 1.081 490 L CA 1.822 56.586 54.840 -0.127 0.000 0.752 490 L CB -0.624 41.377 42.059 -0.098 0.000 0.896 490 L HN 0.213 nan 8.230 nan 0.000 0.433 491 R N 0.278 120.707 120.500 -0.118 0.000 2.073 491 R HA -0.197 4.143 4.340 0.000 0.000 0.234 491 R C 2.594 178.811 176.300 -0.138 0.000 1.134 491 R CA 1.967 58.010 56.100 -0.095 0.000 0.952 491 R CB -0.277 29.994 30.300 -0.048 0.000 0.850 491 R HN 0.465 nan 8.270 nan 0.000 0.433 492 S N -0.127 115.463 115.700 -0.184 0.000 2.368 492 S HA -0.097 4.373 4.470 0.000 0.000 0.225 492 S C 2.107 176.526 174.600 -0.301 0.000 1.030 492 S CA 1.461 59.542 58.200 -0.199 0.000 0.999 492 S CB -0.594 62.485 63.200 -0.201 0.000 0.844 492 S HN 0.183 nan 8.310 nan 0.000 0.459 493 V N 2.192 121.800 119.914 -0.510 0.000 2.295 493 V HA -0.106 4.014 4.120 0.000 0.000 0.246 493 V C 2.636 178.280 176.094 -0.751 0.000 1.049 493 V CA 1.918 63.809 62.300 -0.681 0.000 1.024 493 V CB -0.867 30.438 31.823 -0.864 0.000 0.648 493 V HN 0.470 nan 8.190 nan 0.000 0.447 494 L N -0.394 120.521 121.223 -0.513 0.000 2.131 494 L HA -0.190 4.150 4.340 0.000 0.000 0.210 494 L C 2.560 179.416 176.870 -0.023 0.000 1.092 494 L CA 1.551 56.226 54.840 -0.275 0.000 0.759 494 L CB -0.586 41.433 42.059 -0.067 0.000 0.903 494 L HN 0.409 nan 8.230 nan 0.000 0.435 495 E N -0.118 120.075 120.200 -0.012 0.000 2.106 495 E HA -0.214 4.136 4.350 0.000 0.000 0.192 495 E C 1.671 178.361 176.600 0.150 0.000 0.984 495 E CA 1.172 57.666 56.400 0.155 0.000 0.806 495 E CB -0.035 29.722 29.700 0.095 0.000 0.750 495 E HN 0.450 nan 8.360 nan 0.000 0.458 496 D N 0.120 120.532 120.400 0.020 0.000 2.144 496 D HA -0.130 4.510 4.640 0.000 0.000 0.199 496 D C 1.655 178.089 176.300 0.223 0.000 0.984 496 D CA 0.770 54.807 54.000 0.062 0.000 0.834 496 D CB -0.154 40.645 40.800 -0.001 0.000 0.955 496 D HN 0.089 nan 8.370 nan 0.000 0.465 497 F N 0.309 120.291 119.950 0.053 0.000 2.134 497 F HA -0.112 4.415 4.527 0.000 0.000 0.299 497 F C 2.196 178.065 175.800 0.116 0.000 1.097 497 F CA 0.188 58.226 58.000 0.064 0.000 1.264 497 F CB -1.293 37.745 39.000 0.063 0.000 1.001 497 F HN -0.037 nan 8.300 nan 0.000 0.479 498 F N 1.688 121.756 119.950 0.196 0.000 2.113 498 F HA -0.177 4.350 4.527 0.000 0.000 0.297 498 F C 2.610 178.454 175.800 0.074 0.000 1.103 498 F CA 2.158 60.223 58.000 0.108 0.000 1.248 498 F CB -1.160 37.887 39.000 0.078 0.000 0.999 498 F HN 0.005 nan 8.300 nan 0.000 0.475 499 T N -1.462 112.959 114.554 -0.223 0.000 3.035 499 T HA 0.122 4.472 4.350 0.000 0.000 0.268 499 T C 1.977 176.581 174.700 -0.159 0.000 1.109 499 T CA 0.772 62.657 62.100 -0.357 0.000 1.119 499 T CB -0.796 67.949 68.868 -0.205 0.000 0.900 499 T HN 0.300 nan 8.240 nan 0.000 0.503 500 A N 2.111 124.910 122.820 -0.036 0.000 1.861 500 A HA 0.229 4.549 4.320 0.000 0.000 0.212 500 A C 1.922 179.493 177.584 -0.021 0.000 1.199 500 A CA 1.118 53.148 52.037 -0.010 0.000 0.613 500 A CB -1.158 17.867 19.000 0.041 0.000 0.846 500 A HN 0.707 nan 8.150 nan 0.000 0.446 501 T N 0.000 114.560 114.554 0.009 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.109 62.100 0.015 0.000 1.349 501 T CB 0.000 68.904 68.868 0.060 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658