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 2pl0_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 DNEYTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFF 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 0.000 176.446 176.600 -0.257 0.000 0.988 231 K CA 0.000 56.195 56.287 -0.154 0.000 0.838 231 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 232 P HA 0.142 nan 4.420 nan 0.000 0.266 232 P C 1.180 177.976 177.300 -0.840 0.000 1.195 232 P CA -0.537 61.966 63.100 -0.996 0.000 0.768 232 P CB 0.316 30.878 31.700 -1.897 0.000 0.838 233 W N 2.376 123.352 121.300 -0.540 0.000 2.425 233 W HA -0.107 4.554 4.660 0.002 0.000 0.277 233 W C 0.872 177.340 176.519 -0.085 0.000 1.231 233 W CA 0.498 57.736 57.345 -0.179 0.000 1.248 233 W CB -1.314 28.154 29.460 0.014 0.000 1.117 233 W HN 0.575 nan 8.180 nan 0.000 0.568 234 W N 1.949 122.699 121.300 -0.916 0.000 2.800 234 W HA 0.178 4.839 4.660 0.001 0.000 0.249 234 W C 1.529 177.833 176.519 -0.359 0.000 1.294 234 W CA 0.960 57.777 57.345 -0.881 0.000 1.402 234 W CB -1.117 27.610 29.460 -1.222 0.000 1.126 234 W HN -0.207 nan 8.180 nan 0.000 0.652 235 E N 0.875 120.780 120.200 -0.490 0.000 2.285 235 E HA -0.087 4.266 4.350 0.005 0.000 0.194 235 E C -0.325 176.199 176.600 -0.127 0.000 0.997 235 E CA 0.938 57.187 56.400 -0.251 0.000 0.845 235 E CB -0.117 29.388 29.700 -0.326 0.000 0.782 235 E HN 0.377 nan 8.360 nan 0.000 0.491 236 D N -0.093 120.252 120.400 -0.092 0.000 2.217 236 D HA 0.083 4.726 4.640 0.005 0.000 0.248 236 D C 0.192 176.456 176.300 -0.059 0.000 1.008 236 D CA -0.312 53.674 54.000 -0.022 0.000 0.914 236 D CB 1.246 42.087 40.800 0.067 0.000 1.182 236 D HN -0.282 nan 8.370 nan 0.000 0.451 237 E N 1.355 121.403 120.200 -0.254 0.000 2.474 237 E HA 0.144 4.497 4.350 0.005 0.000 0.194 237 E C 0.364 176.535 176.600 -0.715 0.000 1.041 237 E CA 0.365 56.427 56.400 -0.563 0.000 0.874 237 E CB 0.191 29.358 29.700 -0.888 0.000 0.914 237 E HN 0.609 nan 8.360 nan 0.000 0.498 238 W N 0.216 121.541 121.300 0.041 0.000 3.178 238 W HA 0.241 4.903 4.660 0.003 0.000 0.241 238 W C 0.515 177.061 176.519 0.044 0.000 1.122 238 W CA -0.735 56.614 57.345 0.007 0.000 1.595 238 W CB 0.251 29.713 29.460 0.004 0.000 0.918 238 W HN -0.168 nan 8.180 nan 0.000 0.700 239 E N 2.330 122.714 120.200 0.306 0.000 2.366 239 E HA 0.246 4.599 4.350 0.005 0.000 0.266 239 E C -0.432 176.313 176.600 0.241 0.000 1.015 239 E CA 0.068 56.622 56.400 0.257 0.000 0.906 239 E CB 0.569 30.422 29.700 0.255 0.000 0.979 239 E HN 0.006 nan 8.360 nan 0.000 0.443 240 V N 2.309 122.271 119.914 0.081 0.000 2.876 240 V HA 0.710 4.834 4.120 0.005 0.000 0.312 240 V C -2.554 173.407 176.094 -0.222 0.000 1.085 240 V CA -2.818 59.392 62.300 -0.150 0.000 0.945 240 V CB 1.732 33.553 31.823 -0.002 0.000 1.017 240 V HN 0.570 nan 8.190 nan 0.000 0.428 241 P HA 0.238 nan 4.420 nan 0.000 0.267 241 P C 0.689 177.934 177.300 -0.092 0.000 1.205 241 P CA -0.039 62.885 63.100 -0.292 0.000 0.765 241 P CB 0.539 32.004 31.700 -0.392 0.000 0.828 242 R N 2.849 123.343 120.500 -0.010 0.000 2.185 242 R HA -0.259 4.085 4.340 0.005 0.000 0.247 242 R C 1.073 177.406 176.300 0.056 0.000 1.159 242 R CA 1.752 57.899 56.100 0.078 0.000 0.988 242 R CB -0.114 30.233 30.300 0.078 0.000 0.871 242 R HN 0.392 nan 8.270 nan 0.000 0.458 243 E N -0.401 119.799 120.200 0.000 0.000 2.160 243 E HA -0.145 4.209 4.350 0.005 0.000 0.195 243 E C 1.777 178.367 176.600 -0.017 0.000 0.991 243 E CA 1.881 58.274 56.400 -0.011 0.000 0.810 243 E CB -0.321 29.362 29.700 -0.028 0.000 0.742 243 E HN 0.571 nan 8.360 nan 0.000 0.466 244 T N -1.706 112.839 114.554 -0.016 0.000 3.155 244 T HA -0.003 4.350 4.350 0.005 0.000 0.264 244 T C 0.571 175.299 174.700 0.047 0.000 1.160 244 T CA 0.311 62.394 62.100 -0.029 0.000 1.075 244 T CB -0.228 68.667 68.868 0.044 0.000 0.921 244 T HN -0.049 nan 8.240 nan 0.000 0.533 245 L N 1.160 122.421 121.223 0.063 0.000 2.325 245 L HA 0.514 4.858 4.340 0.005 0.000 0.281 245 L C 0.041 176.912 176.870 0.000 0.000 1.004 245 L CA -0.824 54.050 54.840 0.058 0.000 0.823 245 L CB 2.006 44.089 42.059 0.039 0.000 1.236 245 L HN -0.045 nan 8.230 nan 0.000 0.415 246 K N 6.166 126.577 120.400 0.018 0.000 2.484 246 K HA 0.365 4.688 4.320 0.005 0.000 0.226 246 K C -0.874 175.736 176.600 0.016 0.000 1.031 246 K CA -0.568 55.723 56.287 0.007 0.000 1.026 246 K CB 0.691 33.214 32.500 0.038 0.000 1.412 246 K HN 0.616 nan 8.250 nan 0.000 0.492 247 L N 2.086 123.249 121.223 -0.099 0.000 2.331 247 L HA 0.336 4.679 4.340 0.005 0.000 0.278 247 L C 0.894 177.767 176.870 0.004 0.000 1.106 247 L CA -0.604 54.177 54.840 -0.098 0.000 0.824 247 L CB 1.018 42.868 42.059 -0.348 0.000 1.142 247 L HN 0.278 nan 8.230 nan 0.000 0.443 248 V N -0.300 119.749 119.914 0.226 0.000 3.090 248 V HA 0.361 4.484 4.120 0.005 0.000 0.237 248 V C 0.567 176.918 176.094 0.428 0.000 1.209 248 V CA 0.186 62.648 62.300 0.270 0.000 1.209 248 V CB 0.290 32.233 31.823 0.201 0.000 0.971 248 V HN 0.946 nan 8.190 nan 0.000 0.477 249 E N 0.654 121.077 120.200 0.373 0.000 2.288 249 E HA 0.431 4.784 4.350 0.005 0.000 0.268 249 E C -0.869 175.529 176.600 -0.337 0.000 0.885 249 E CA -1.008 55.425 56.400 0.056 0.000 0.767 249 E CB 1.794 31.478 29.700 -0.027 0.000 1.220 249 E HN 0.201 nan 8.360 nan 0.000 0.427 250 R N 5.719 125.716 120.500 -0.839 0.000 2.565 250 R HA 0.155 4.498 4.340 0.005 0.000 0.286 250 R C 0.762 176.710 176.300 -0.586 0.000 1.256 250 R CA -0.231 55.101 56.100 -1.281 0.000 1.238 250 R CB 0.103 29.567 30.300 -1.394 0.000 1.153 250 R HN 0.706 nan 8.270 nan 0.000 0.553 251 L N 0.823 121.806 121.223 -0.400 0.000 2.131 251 L HA -0.006 4.337 4.340 0.005 0.000 0.210 251 L C 1.019 177.770 176.870 -0.197 0.000 1.092 251 L CA 1.603 56.313 54.840 -0.216 0.000 0.759 251 L CB -0.503 41.478 42.059 -0.129 0.000 0.903 251 L HN 0.680 nan 8.230 nan 0.000 0.435 252 G N -0.976 107.691 108.800 -0.221 0.000 2.139 252 G HA2 0.483 4.446 3.960 0.005 0.000 0.315 252 G HA3 0.483 4.446 3.960 0.005 0.000 0.315 252 G C -1.250 173.588 174.900 -0.102 0.000 1.599 252 G CA 0.004 45.018 45.100 -0.142 0.000 0.960 252 G HN 0.245 nan 8.290 nan 0.000 0.615 253 A N 0.881 123.650 122.820 -0.086 0.000 2.312 253 A HA 1.043 5.366 4.320 0.005 0.000 0.328 253 A C 0.722 178.312 177.584 0.010 0.000 1.158 253 A CA 0.166 52.189 52.037 -0.023 0.000 0.821 253 A CB 1.769 20.753 19.000 -0.026 0.000 1.170 253 A HN 1.989 nan 8.150 nan 0.000 0.490 254 G N -0.750 108.077 108.800 0.046 0.000 2.947 254 G HA2 0.465 4.428 3.960 0.005 0.000 0.293 254 G HA3 0.465 4.428 3.960 0.005 0.000 0.293 254 G C -0.200 174.715 174.900 0.024 0.000 1.243 254 G CA 0.089 45.220 45.100 0.051 0.000 0.802 254 G HN 0.899 nan 8.290 nan 0.000 0.560 255 Q N -0.947 118.847 119.800 -0.011 0.000 2.225 255 Q HA 0.461 4.805 4.340 0.005 0.000 0.222 255 Q C -0.558 175.150 176.000 -0.487 0.000 0.887 255 Q CA 0.260 55.934 55.803 -0.215 0.000 0.958 255 Q CB -0.220 28.349 28.738 -0.280 0.000 1.058 255 Q HN 0.334 nan 8.270 nan 0.000 0.459 256 F N -0.466 119.504 119.950 0.033 0.000 2.993 256 F HA 0.443 4.972 4.527 0.004 0.000 0.338 256 F C 0.608 176.423 175.800 0.025 0.000 1.199 256 F CA -0.078 57.944 58.000 0.035 0.000 1.069 256 F CB 1.886 40.929 39.000 0.073 0.000 1.294 256 F HN 0.329 nan 8.300 nan 0.000 0.513 257 G N 0.773 109.664 108.800 0.152 0.000 2.354 257 G HA2 0.087 4.050 3.960 0.005 0.000 0.582 257 G HA3 0.087 4.050 3.960 0.005 0.000 0.582 257 G C -1.290 173.706 174.900 0.161 0.000 1.316 257 G CA -1.111 44.066 45.100 0.129 0.000 0.995 257 G HN 0.044 nan 8.290 nan 0.000 0.573 258 E N -1.839 118.482 120.200 0.202 0.000 2.303 258 E HA 0.722 5.076 4.350 0.005 0.000 0.254 258 E C -0.823 175.904 176.600 0.211 0.000 0.979 258 E CA -1.037 55.473 56.400 0.184 0.000 0.843 258 E CB 2.606 32.462 29.700 0.261 0.000 1.245 258 E HN 0.466 nan 8.360 nan 0.000 0.413 259 V N 1.366 121.330 119.914 0.083 0.000 2.447 259 V HA 0.284 4.407 4.120 0.005 0.000 0.292 259 V C -1.423 174.663 176.094 -0.013 0.000 1.021 259 V CA -0.785 61.569 62.300 0.090 0.000 0.850 259 V CB 0.470 32.298 31.823 0.008 0.000 1.005 259 V HN 0.569 nan 8.190 nan 0.000 0.426 260 W N 4.261 125.540 121.300 -0.035 0.000 2.578 260 W HA 0.716 5.382 4.660 0.011 0.000 0.353 260 W C 0.155 176.633 176.519 -0.067 0.000 1.088 260 W CA -0.754 56.556 57.345 -0.058 0.000 1.235 260 W CB 1.520 30.925 29.460 -0.092 0.000 1.362 260 W HN 0.313 nan 8.180 nan 0.000 0.592 261 M N 2.408 122.091 119.600 0.138 0.000 2.300 261 M HA 0.708 5.191 4.480 0.005 0.000 0.348 261 M C -0.250 176.023 176.300 -0.046 0.000 1.151 261 M CA 0.161 55.442 55.300 -0.031 0.000 1.046 261 M CB 0.906 33.372 32.600 -0.223 0.000 1.647 261 M HN 0.662 nan 8.290 nan 0.000 0.451 262 G N 3.336 112.009 108.800 -0.212 0.000 2.634 262 G HA2 0.581 4.544 3.960 0.005 0.000 0.309 262 G HA3 0.581 4.544 3.960 0.005 0.000 0.309 262 G C -2.441 172.191 174.900 -0.446 0.000 1.299 262 G CA -0.458 44.547 45.100 -0.160 0.000 0.798 262 G HN 0.621 nan 8.290 nan 0.000 0.490 263 Y N -0.619 119.651 120.300 -0.050 0.000 2.406 263 Y HA 0.509 5.062 4.550 0.004 0.000 0.340 263 Y C -0.957 174.939 175.900 -0.005 0.000 0.975 263 Y CA -0.742 57.328 58.100 -0.049 0.000 1.056 263 Y CB 2.454 40.873 38.460 -0.068 0.000 1.210 263 Y HN 0.642 nan 8.280 nan 0.000 0.448 264 Y N 3.722 124.004 120.300 -0.030 0.000 2.350 264 Y HA 0.262 4.814 4.550 0.004 0.000 0.340 264 Y C 0.543 176.393 175.900 -0.083 0.000 1.006 264 Y CA -0.911 57.180 58.100 -0.016 0.000 1.166 264 Y CB 0.412 38.922 38.460 0.084 0.000 1.168 264 Y HN 0.865 nan 8.280 nan 0.000 0.502 265 N N 4.455 122.831 118.700 -0.540 0.000 2.701 265 N HA -0.304 4.439 4.740 0.005 0.000 0.250 265 N C 1.068 176.535 175.510 -0.072 0.000 1.046 265 N CA 0.646 53.487 53.050 -0.349 0.000 0.733 265 N CB -0.889 37.338 38.487 -0.433 0.000 0.973 265 N HN 1.236 nan 8.380 nan 0.000 0.541 266 G N -0.003 108.768 108.800 -0.049 0.000 2.353 266 G HA2 -0.429 3.534 3.960 0.005 0.000 0.258 266 G HA3 -0.429 3.534 3.960 0.005 0.000 0.258 266 G C 0.607 175.545 174.900 0.064 0.000 1.013 266 G CA 1.090 46.195 45.100 0.008 0.000 0.622 266 G HN 0.831 nan 8.290 nan 0.000 0.535 267 H N -0.512 118.607 119.070 0.081 0.000 2.520 267 H HA 0.264 4.822 4.556 0.005 0.000 0.279 267 H C 0.399 175.844 175.328 0.195 0.000 0.990 267 H CA 1.253 57.367 56.048 0.110 0.000 1.288 267 H CB 0.173 29.982 29.762 0.078 0.000 1.446 267 H HN 0.314 nan 8.280 nan 0.000 0.538 268 T N 2.641 117.065 114.554 -0.216 0.000 2.829 268 T HA 0.332 4.686 4.350 0.005 0.000 0.280 268 T C -0.243 174.417 174.700 -0.067 0.000 0.999 268 T CA -0.969 61.096 62.100 -0.059 0.000 0.983 268 T CB 2.644 71.459 68.868 -0.089 0.000 0.968 268 T HN 0.410 nan 8.240 nan 0.000 0.446 269 K N 1.570 121.856 120.400 -0.190 0.000 2.143 269 K HA 0.751 5.074 4.320 0.005 0.000 0.272 269 K C -0.421 175.955 176.600 -0.374 0.000 1.001 269 K CA -0.756 55.155 56.287 -0.627 0.000 0.915 269 K CB 1.102 33.117 32.500 -0.809 0.000 1.047 269 K HN 0.405 nan 8.250 nan 0.000 0.458 270 V N -1.816 117.879 119.914 -0.364 0.000 3.130 270 V HA 0.838 4.962 4.120 0.005 0.000 0.310 270 V C -0.891 175.181 176.094 -0.037 0.000 1.158 270 V CA -1.154 61.028 62.300 -0.197 0.000 1.029 270 V CB 1.505 33.197 31.823 -0.219 0.000 1.057 270 V HN 0.998 nan 8.190 nan 0.000 0.436 271 A N 1.689 124.536 122.820 0.044 0.000 2.292 271 A HA 0.850 5.173 4.320 0.005 0.000 0.319 271 A C -0.559 177.056 177.584 0.052 0.000 1.206 271 A CA -0.622 51.468 52.037 0.088 0.000 0.835 271 A CB 1.199 20.234 19.000 0.058 0.000 1.164 271 A HN 1.470 nan 8.150 nan 0.000 0.505 272 V N 3.247 123.203 119.914 0.070 0.000 2.376 272 V HA 0.336 4.460 4.120 0.005 0.000 0.287 272 V C 0.056 176.237 176.094 0.146 0.000 1.015 272 V CA -0.667 61.670 62.300 0.062 0.000 0.834 272 V CB 1.382 33.160 31.823 -0.076 0.000 1.001 272 V HN 0.916 nan 8.190 nan 0.000 0.428 273 K N 3.472 123.994 120.400 0.204 0.000 2.248 273 K HA 0.583 4.907 4.320 0.005 0.000 0.281 273 K C 0.112 177.014 176.600 0.504 0.000 1.054 273 K CA -0.137 56.337 56.287 0.313 0.000 0.903 273 K CB 1.055 33.718 32.500 0.272 0.000 1.077 273 K HN 0.850 nan 8.250 nan 0.000 0.474 274 S N 3.901 119.872 115.700 0.451 0.000 2.532 274 S HA 0.435 4.909 4.470 0.005 0.000 0.301 274 S C -0.781 173.836 174.600 0.028 0.000 1.083 274 S CA -1.109 57.335 58.200 0.407 0.000 1.025 274 S CB 1.416 64.895 63.200 0.466 0.000 1.056 274 S HN 0.514 nan 8.310 nan 0.000 0.494 275 L N 2.714 123.635 121.223 -0.503 0.000 2.292 275 L HA 0.562 4.905 4.340 0.005 0.000 0.284 275 L C -0.066 176.635 176.870 -0.282 0.000 1.065 275 L CA -0.360 54.020 54.840 -0.768 0.000 0.806 275 L CB 0.839 42.014 42.059 -1.474 0.000 1.175 275 L HN 0.904 nan 8.230 nan 0.000 0.431 276 K N 3.240 123.562 120.400 -0.129 0.000 2.205 276 K HA 0.453 4.777 4.320 0.005 0.000 0.279 276 K C -0.527 176.029 176.600 -0.073 0.000 1.027 276 K CA -0.561 55.687 56.287 -0.065 0.000 0.932 276 K CB 0.900 33.387 32.500 -0.022 0.000 1.032 276 K HN 0.536 nan 8.250 nan 0.000 0.466 277 Q N 1.480 121.241 119.800 -0.065 0.000 2.361 277 Q HA 0.239 4.582 4.340 0.005 0.000 0.276 277 Q C 1.113 177.091 176.000 -0.036 0.000 1.022 277 Q CA 1.694 57.464 55.803 -0.054 0.000 0.898 277 Q CB 0.948 29.658 28.738 -0.047 0.000 1.246 277 Q HN 1.005 nan 8.270 nan 0.000 0.410 278 G N 0.724 109.512 108.800 -0.020 0.000 2.454 278 G HA2 -0.391 3.572 3.960 0.005 0.000 0.225 278 G HA3 -0.391 3.572 3.960 0.005 0.000 0.225 278 G C 1.248 176.152 174.900 0.007 0.000 1.138 278 G CA 0.705 45.799 45.100 -0.010 0.000 0.667 278 G HN 0.848 nan 8.290 nan 0.000 0.512 279 S N 0.562 116.259 115.700 -0.006 0.000 2.419 279 S HA 0.195 4.668 4.470 0.005 0.000 0.235 279 S C 1.115 175.852 174.600 0.227 0.000 1.019 279 S CA 2.074 60.266 58.200 -0.013 0.000 0.982 279 S CB -0.463 62.652 63.200 -0.143 0.000 0.789 279 S HN 1.911 nan 8.310 nan 0.000 0.490 280 M N -1.655 118.069 119.600 0.207 0.000 2.895 280 M HA 0.492 4.975 4.480 0.005 0.000 0.271 280 M C -0.620 175.748 176.300 0.114 0.000 1.174 280 M CA -0.759 54.666 55.300 0.207 0.000 0.816 280 M CB 1.402 34.168 32.600 0.278 0.000 1.647 280 M HN -0.128 nan 8.290 nan 0.000 0.506 281 S N 0.875 116.632 115.700 0.095 0.000 2.552 281 S HA 0.248 4.721 4.470 0.005 0.000 0.289 281 S C -1.841 172.811 174.600 0.087 0.000 1.304 281 S CA -0.629 57.613 58.200 0.070 0.000 1.063 281 S CB 0.402 63.636 63.200 0.057 0.000 0.848 281 S HN 0.584 nan 8.310 nan 0.000 0.499 282 P HA -0.073 nan 4.420 nan 0.000 0.218 282 P C 0.611 177.982 177.300 0.117 0.000 1.148 282 P CA 1.057 64.204 63.100 0.078 0.000 0.822 282 P CB 0.082 31.804 31.700 0.035 0.000 0.784 283 D N -0.899 119.548 120.400 0.078 0.000 2.234 283 D HA -0.006 4.638 4.640 0.005 0.000 0.205 283 D C 1.874 178.209 176.300 0.059 0.000 0.962 283 D CA 0.963 54.999 54.000 0.061 0.000 0.855 283 D CB -0.287 40.535 40.800 0.037 0.000 0.951 283 D HN 0.120 nan 8.370 nan 0.000 0.500 284 A N 0.573 123.438 122.820 0.075 0.000 1.968 284 A HA -0.094 4.229 4.320 0.005 0.000 0.217 284 A C 1.930 179.558 177.584 0.075 0.000 1.169 284 A CA 0.484 52.553 52.037 0.053 0.000 0.638 284 A CB -0.691 18.338 19.000 0.049 0.000 0.812 284 A HN 0.163 nan 8.150 nan 0.000 0.446 285 F N 0.704 120.639 119.950 -0.025 0.000 2.113 285 F HA -0.061 4.470 4.527 0.007 0.000 0.297 285 F C 1.844 177.627 175.800 -0.029 0.000 1.103 285 F CA 1.523 59.508 58.000 -0.024 0.000 1.248 285 F CB -0.239 38.766 39.000 0.008 0.000 0.999 285 F HN 0.114 nan 8.300 nan 0.000 0.475 286 L N -0.220 121.040 121.223 0.062 0.000 2.275 286 L HA -0.139 4.204 4.340 0.005 0.000 0.215 286 L C 2.708 179.513 176.870 -0.109 0.000 1.119 286 L CA 0.779 55.591 54.840 -0.047 0.000 0.790 286 L CB -1.197 40.886 42.059 0.039 0.000 0.919 286 L HN 0.239 nan 8.230 nan 0.000 0.443 287 A N 0.315 123.087 122.820 -0.079 0.000 1.927 287 A HA -0.307 4.016 4.320 0.005 0.000 0.220 287 A C 2.281 179.778 177.584 -0.145 0.000 1.185 287 A CA 2.222 54.207 52.037 -0.086 0.000 0.639 287 A CB -0.509 18.456 19.000 -0.059 0.000 0.820 287 A HN 0.531 nan 8.150 nan 0.000 0.451 288 E N -0.269 119.804 120.200 -0.211 0.000 2.017 288 E HA -0.126 4.227 4.350 0.005 0.000 0.193 288 E C 2.206 178.647 176.600 -0.265 0.000 0.997 288 E CA 1.143 57.390 56.400 -0.256 0.000 0.804 288 E CB -0.348 29.152 29.700 -0.333 0.000 0.757 288 E HN 0.508 nan 8.360 nan 0.000 0.448 289 A N 1.029 123.671 122.820 -0.297 0.000 1.997 289 A HA -0.296 4.028 4.320 0.005 0.000 0.221 289 A C 1.972 179.393 177.584 -0.271 0.000 1.172 289 A CA 2.111 53.981 52.037 -0.278 0.000 0.645 289 A CB -0.943 17.918 19.000 -0.232 0.000 0.813 289 A HN 0.378 nan 8.150 nan 0.000 0.454 290 N N -0.348 118.229 118.700 -0.206 0.000 2.171 290 N HA -0.015 4.728 4.740 0.005 0.000 0.184 290 N C 1.576 176.980 175.510 -0.177 0.000 1.021 290 N CA 1.190 54.140 53.050 -0.167 0.000 0.854 290 N CB -0.306 38.122 38.487 -0.098 0.000 0.994 290 N HN 0.470 nan 8.380 nan 0.000 0.426 291 L N 0.032 121.139 121.223 -0.193 0.000 2.042 291 L HA -0.173 4.170 4.340 0.005 0.000 0.210 291 L C 2.218 178.938 176.870 -0.251 0.000 1.076 291 L CA 1.160 55.857 54.840 -0.240 0.000 0.749 291 L CB -0.390 41.486 42.059 -0.306 0.000 0.893 291 L HN 0.336 nan 8.230 nan 0.000 0.432 292 M N -0.637 118.804 119.600 -0.265 0.000 2.149 292 M HA -0.239 4.244 4.480 0.005 0.000 0.261 292 M C 2.175 178.293 176.300 -0.305 0.000 1.064 292 M CA 1.706 56.845 55.300 -0.267 0.000 1.102 292 M CB -0.400 32.024 32.600 -0.292 0.000 1.369 292 M HN 0.162 nan 8.290 nan 0.000 0.408 293 K N 0.273 120.443 120.400 -0.384 0.000 2.057 293 K HA -0.172 4.151 4.320 0.005 0.000 0.207 293 K C 1.946 178.495 176.600 -0.085 0.000 1.049 293 K CA 1.337 57.401 56.287 -0.370 0.000 0.931 293 K CB -0.254 32.042 32.500 -0.341 0.000 0.714 293 K HN 0.521 nan 8.250 nan 0.000 0.440 294 Q N 0.266 120.021 119.800 -0.075 0.000 2.245 294 Q HA 0.038 4.381 4.340 0.005 0.000 0.201 294 Q C 1.035 177.072 176.000 0.062 0.000 0.955 294 Q CA 0.613 56.420 55.803 0.008 0.000 0.870 294 Q CB 0.263 28.992 28.738 -0.014 0.000 0.945 294 Q HN 0.251 nan 8.270 nan 0.000 0.461 295 L N 1.522 122.755 121.223 0.017 0.000 3.034 295 L HA 0.177 4.520 4.340 0.005 0.000 0.245 295 L C -0.238 176.784 176.870 0.253 0.000 1.295 295 L CA -0.451 54.486 54.840 0.163 0.000 1.068 295 L CB 0.358 42.372 42.059 -0.074 0.000 1.426 295 L HN 0.055 nan 8.230 nan 0.000 0.531 296 Q N 1.109 121.008 119.800 0.165 0.000 2.364 296 Q HA 0.250 4.594 4.340 0.005 0.000 0.267 296 Q C -0.490 175.536 176.000 0.044 0.000 0.999 296 Q CA 0.685 56.548 55.803 0.100 0.000 0.886 296 Q CB 1.343 30.147 28.738 0.110 0.000 1.243 296 Q HN 0.229 nan 8.270 nan 0.000 0.415 297 H N 0.481 119.465 119.070 -0.144 0.000 3.057 297 H HA -0.050 4.509 4.556 0.005 0.000 0.308 297 H C 0.237 175.466 175.328 -0.166 0.000 1.276 297 H CA 0.030 55.891 56.048 -0.311 0.000 1.325 297 H CB 0.916 30.281 29.762 -0.662 0.000 1.963 297 H HN 0.699 nan 8.280 nan 0.000 0.524 298 Q N 2.052 121.655 119.800 -0.327 0.000 2.234 298 Q HA -0.071 4.272 4.340 0.005 0.000 0.206 298 Q C 0.514 176.545 176.000 0.052 0.000 0.980 298 Q CA 1.073 56.805 55.803 -0.117 0.000 0.869 298 Q CB 0.210 28.834 28.738 -0.190 0.000 0.912 298 Q HN 0.259 nan 8.270 nan 0.000 0.436 299 R N 0.042 120.705 120.500 0.272 0.000 2.317 299 R HA 0.309 4.653 4.340 0.005 0.000 0.208 299 R C 0.039 176.384 176.300 0.075 0.000 0.914 299 R CA 0.064 56.255 56.100 0.151 0.000 1.060 299 R CB 0.210 30.590 30.300 0.132 0.000 1.015 299 R HN 0.242 nan 8.270 nan 0.000 0.498 300 L N 0.432 121.712 121.223 0.094 0.000 2.334 300 L HA 0.346 4.689 4.340 0.005 0.000 0.272 300 L C 0.209 177.093 176.870 0.022 0.000 1.020 300 L CA -0.972 53.892 54.840 0.041 0.000 0.812 300 L CB 2.019 44.119 42.059 0.069 0.000 1.264 300 L HN -0.226 nan 8.230 nan 0.000 0.439 301 V N 4.276 124.186 119.914 -0.006 0.000 2.540 301 V HA 0.064 4.187 4.120 0.005 0.000 0.297 301 V C 0.539 176.638 176.094 0.008 0.000 1.024 301 V CA -0.097 62.204 62.300 0.001 0.000 1.105 301 V CB 0.702 32.523 31.823 -0.005 0.000 0.938 301 V HN 0.822 nan 8.190 nan 0.000 0.482 302 R N 5.166 125.688 120.500 0.038 0.000 2.297 302 R HA 0.447 4.790 4.340 0.005 0.000 0.308 302 R C -0.500 175.839 176.300 0.065 0.000 1.029 302 R CA -0.812 55.324 56.100 0.060 0.000 0.929 302 R CB 1.065 31.436 30.300 0.118 0.000 1.046 302 R HN 0.796 nan 8.270 nan 0.000 0.461 303 L N 4.963 126.163 121.223 -0.039 0.000 2.499 303 L HA -0.011 4.332 4.340 0.005 0.000 0.273 303 L C -0.230 176.752 176.870 0.186 0.000 1.195 303 L CA 0.892 55.676 54.840 -0.093 0.000 0.882 303 L CB 0.531 42.283 42.059 -0.511 0.000 1.133 303 L HN 0.812 nan 8.230 nan 0.000 0.483 304 Y N 4.663 125.017 120.300 0.090 0.000 2.422 304 Y HA 0.605 5.158 4.550 0.004 0.000 0.291 304 Y C 0.679 176.696 175.900 0.196 0.000 1.144 304 Y CA 0.596 58.782 58.100 0.142 0.000 1.208 304 Y CB 0.502 38.966 38.460 0.007 0.000 1.195 304 Y HN 0.748 nan 8.280 nan 0.000 0.535 305 A N -0.349 122.604 122.820 0.222 0.000 2.601 305 A HA 0.605 4.928 4.320 0.005 0.000 0.291 305 A C -2.217 175.470 177.584 0.172 0.000 1.075 305 A CA -0.271 51.864 52.037 0.164 0.000 0.671 305 A CB 1.194 20.192 19.000 -0.004 0.000 1.277 305 A HN 0.111 nan 8.150 nan 0.000 0.417 306 V N 0.425 120.449 119.914 0.184 0.000 2.888 306 V HA 0.694 4.817 4.120 0.005 0.000 0.309 306 V C -1.490 174.701 176.094 0.162 0.000 1.114 306 V CA -0.465 61.932 62.300 0.161 0.000 0.940 306 V CB 2.095 33.983 31.823 0.109 0.000 1.021 306 V HN 1.079 nan 8.190 nan 0.000 0.426 307 V N 6.170 126.185 119.914 0.169 0.000 2.357 307 V HA 0.350 4.473 4.120 0.005 0.000 0.284 307 V C 1.022 177.142 176.094 0.043 0.000 1.018 307 V CA 0.168 62.527 62.300 0.097 0.000 0.841 307 V CB 1.180 33.055 31.823 0.087 0.000 0.991 307 V HN 1.045 nan 8.190 nan 0.000 0.437 308 T N 2.510 117.088 114.554 0.040 0.000 2.852 308 T HA -0.019 4.334 4.350 0.005 0.000 0.256 308 T C 0.984 175.677 174.700 -0.011 0.000 1.038 308 T CA 0.557 62.678 62.100 0.035 0.000 1.141 308 T CB -0.012 68.884 68.868 0.045 0.000 0.869 308 T HN 0.636 nan 8.240 nan 0.000 0.439 309 Q N 2.113 121.894 119.800 -0.032 0.000 2.479 309 Q HA 0.124 4.467 4.340 0.005 0.000 0.267 309 Q C 0.179 176.107 176.000 -0.119 0.000 1.071 309 Q CA 0.481 56.250 55.803 -0.057 0.000 0.935 309 Q CB 0.318 29.028 28.738 -0.047 0.000 1.295 309 Q HN 0.529 nan 8.270 nan 0.000 0.476 310 E N 2.493 122.627 120.200 -0.110 0.000 2.373 310 E HA 0.165 4.518 4.350 0.005 0.000 0.267 310 E C -1.891 174.601 176.600 -0.180 0.000 1.032 310 E CA -1.516 54.792 56.400 -0.152 0.000 0.889 310 E CB 0.269 29.907 29.700 -0.103 0.000 0.984 310 E HN 0.325 nan 8.360 nan 0.000 0.425 311 P HA 0.138 nan 4.420 nan 0.000 0.276 311 P C -0.357 176.587 177.300 -0.592 0.000 1.235 311 P CA 0.111 63.009 63.100 -0.336 0.000 0.772 311 P CB 0.530 32.083 31.700 -0.246 0.000 0.871 312 I N 3.626 123.958 120.570 -0.396 0.000 2.529 312 I HA 0.113 4.286 4.170 0.005 0.000 0.284 312 I C 0.025 176.072 176.117 -0.116 0.000 1.082 312 I CA -0.232 60.916 61.300 -0.252 0.000 1.406 312 I CB -0.021 37.965 38.000 -0.024 0.000 1.405 312 I HN 0.267 nan 8.210 nan 0.000 0.548 313 Y N 5.790 126.206 120.300 0.193 0.000 2.409 313 Y HA 0.564 5.119 4.550 0.009 0.000 0.343 313 Y C 0.031 176.072 175.900 0.236 0.000 0.973 313 Y CA -1.322 56.915 58.100 0.229 0.000 1.064 313 Y CB 1.293 39.829 38.460 0.126 0.000 1.207 313 Y HN 0.304 nan 8.280 nan 0.000 0.452 314 I N 5.054 125.860 120.570 0.394 0.000 2.339 314 I HA 0.379 4.553 4.170 0.005 0.000 0.290 314 I C -0.894 175.316 176.117 0.154 0.000 0.994 314 I CA -0.608 60.787 61.300 0.158 0.000 1.191 314 I CB 0.975 38.950 38.000 -0.042 0.000 1.343 314 I HN 0.363 nan 8.210 nan 0.000 0.458 315 I N 5.698 126.350 120.570 0.137 0.000 2.378 315 I HA 0.383 4.557 4.170 0.005 0.000 0.291 315 I C 0.524 176.725 176.117 0.140 0.000 0.992 315 I CA -0.077 61.304 61.300 0.134 0.000 1.154 315 I CB 1.923 40.026 38.000 0.172 0.000 1.315 315 I HN 0.594 nan 8.210 nan 0.000 0.448 316 T N 0.803 115.409 114.554 0.087 0.000 2.927 316 T HA 0.616 4.969 4.350 0.005 0.000 0.286 316 T C -0.156 174.503 174.700 -0.068 0.000 1.040 316 T CA -0.957 61.190 62.100 0.077 0.000 1.010 316 T CB 1.246 70.143 68.868 0.050 0.000 1.177 316 T HN 0.476 nan 8.240 nan 0.000 0.546 317 E N -0.201 119.916 120.200 -0.138 0.000 2.373 317 E HA 0.279 4.632 4.350 0.005 0.000 0.263 317 E C -1.352 175.188 176.600 -0.101 0.000 1.073 317 E CA -0.531 55.707 56.400 -0.270 0.000 0.894 317 E CB 0.619 30.170 29.700 -0.248 0.000 1.008 317 E HN 0.583 nan 8.360 nan 0.000 0.420 318 Y N 2.614 122.788 120.300 -0.210 0.000 2.308 318 Y HA 0.184 4.737 4.550 0.005 0.000 0.329 318 Y C -0.409 175.429 175.900 -0.104 0.000 1.111 318 Y CA -0.512 57.498 58.100 -0.151 0.000 1.179 318 Y CB 0.656 39.001 38.460 -0.192 0.000 1.201 318 Y HN 0.329 nan 8.280 nan 0.000 0.483 319 M N 5.759 125.098 119.600 -0.435 0.000 2.066 319 M HA 0.165 4.648 4.480 0.005 0.000 0.340 319 M C 0.590 176.761 176.300 -0.214 0.000 1.053 319 M CA -0.433 54.723 55.300 -0.239 0.000 0.983 319 M CB 1.581 34.048 32.600 -0.222 0.000 1.520 319 M HN 0.749 nan 8.290 nan 0.000 0.428 320 E N 1.399 121.617 120.200 0.031 0.000 2.333 320 E HA -0.127 4.226 4.350 0.005 0.000 0.198 320 E C 0.849 177.481 176.600 0.053 0.000 1.007 320 E CA 1.052 57.529 56.400 0.128 0.000 0.845 320 E CB 0.192 29.967 29.700 0.126 0.000 0.766 320 E HN 0.595 nan 8.360 nan 0.000 0.507 321 N N -0.084 118.591 118.700 -0.041 0.000 2.424 321 N HA 0.005 4.748 4.740 0.005 0.000 0.178 321 N C 1.101 176.600 175.510 -0.018 0.000 1.060 321 N CA 0.924 53.942 53.050 -0.054 0.000 0.901 321 N CB 0.595 38.877 38.487 -0.342 0.000 0.979 321 N HN 0.200 nan 8.380 nan 0.000 0.451 322 G N 0.304 109.048 108.800 -0.094 0.000 2.553 322 G HA2 -0.273 3.690 3.960 0.005 0.000 0.242 322 G HA3 -0.273 3.690 3.960 0.005 0.000 0.242 322 G C -0.194 174.689 174.900 -0.029 0.000 1.277 322 G CA 0.052 45.101 45.100 -0.085 0.000 0.910 322 G HN 0.521 nan 8.290 nan 0.000 0.576 323 S N -0.447 115.276 115.700 0.038 0.000 2.617 323 S HA 0.549 5.023 4.470 0.005 0.000 0.269 323 S C 1.453 176.128 174.600 0.124 0.000 1.292 323 S CA 0.311 58.571 58.200 0.100 0.000 1.010 323 S CB 1.733 65.019 63.200 0.143 0.000 0.944 323 S HN 1.840 nan 8.310 nan 0.000 0.536 324 L N 3.043 124.333 121.223 0.113 0.000 2.012 324 L HA -0.050 4.293 4.340 0.005 0.000 0.210 324 L C 2.495 179.473 176.870 0.180 0.000 1.073 324 L CA 1.989 56.919 54.840 0.151 0.000 0.748 324 L CB -0.972 41.147 42.059 0.100 0.000 0.891 324 L HN 0.776 nan 8.230 nan 0.000 0.431 325 V N -0.618 119.379 119.914 0.138 0.000 2.490 325 V HA -0.260 3.863 4.120 0.005 0.000 0.250 325 V C 2.121 178.290 176.094 0.124 0.000 1.061 325 V CA 2.254 64.634 62.300 0.133 0.000 1.064 325 V CB -0.443 31.455 31.823 0.124 0.000 0.670 325 V HN 0.534 nan 8.190 nan 0.000 0.461 326 D N -0.461 120.016 120.400 0.128 0.000 2.091 326 D HA -0.138 4.505 4.640 0.005 0.000 0.199 326 D C 1.818 178.195 176.300 0.128 0.000 0.980 326 D CA 1.645 55.712 54.000 0.111 0.000 0.831 326 D CB -0.439 40.422 40.800 0.102 0.000 0.987 326 D HN 0.536 nan 8.370 nan 0.000 0.460 327 F N 1.497 121.462 119.950 0.025 0.000 2.161 327 F HA -0.131 4.400 4.527 0.005 0.000 0.300 327 F C 2.063 177.874 175.800 0.018 0.000 1.089 327 F CA 1.036 59.046 58.000 0.018 0.000 1.282 327 F CB -0.319 38.691 39.000 0.017 0.000 1.010 327 F HN -0.097 nan 8.300 nan 0.000 0.485 328 L N 0.017 121.251 121.223 0.018 0.000 2.079 328 L HA -0.251 4.092 4.340 0.005 0.000 0.210 328 L C 2.215 178.999 176.870 -0.143 0.000 1.081 328 L CA 1.646 56.450 54.840 -0.061 0.000 0.752 328 L CB -0.641 41.474 42.059 0.093 0.000 0.896 328 L HN 0.095 nan 8.230 nan 0.000 0.433 329 K N -0.590 119.760 120.400 -0.084 0.000 2.418 329 K HA -0.004 4.319 4.320 0.005 0.000 0.195 329 K C 0.957 177.468 176.600 -0.148 0.000 1.035 329 K CA 0.467 56.703 56.287 -0.085 0.000 1.003 329 K CB -0.163 32.330 32.500 -0.011 0.000 0.793 329 K HN 0.416 nan 8.250 nan 0.000 0.494 330 T N -0.728 113.699 114.554 -0.213 0.000 2.860 330 T HA 0.081 4.434 4.350 0.005 0.000 0.299 330 T C -2.029 172.518 174.700 -0.255 0.000 1.045 330 T CA -1.579 60.394 62.100 -0.213 0.000 1.071 330 T CB 1.006 69.729 68.868 -0.241 0.000 0.985 330 T HN -0.218 nan 8.240 nan 0.000 0.537 331 P HA -0.098 nan 4.420 nan 0.000 0.217 331 P C 1.871 179.063 177.300 -0.180 0.000 1.150 331 P CA 1.307 64.313 63.100 -0.158 0.000 0.832 331 P CB -0.118 31.525 31.700 -0.095 0.000 0.787 332 S N -1.323 114.261 115.700 -0.193 0.000 2.414 332 S HA -0.004 4.469 4.470 0.005 0.000 0.227 332 S C 2.300 176.705 174.600 -0.325 0.000 1.022 332 S CA 1.085 59.181 58.200 -0.174 0.000 0.958 332 S CB -1.797 61.363 63.200 -0.066 0.000 0.797 332 S HN 0.181 nan 8.310 nan 0.000 0.493 333 G N 2.084 110.497 108.800 -0.646 0.000 2.408 333 G HA2 0.014 3.978 3.960 0.005 0.000 0.217 333 G HA3 0.014 3.978 3.960 0.005 0.000 0.217 333 G C 1.354 176.030 174.900 -0.373 0.000 1.150 333 G CA 0.752 45.365 45.100 -0.812 0.000 0.776 333 G HN 0.571 nan 8.290 nan 0.000 0.542 334 I N 0.082 120.437 120.570 -0.357 0.000 2.830 334 I HA -0.048 4.125 4.170 0.005 0.000 0.263 334 I C 2.382 178.371 176.117 -0.213 0.000 1.230 334 I CA 0.745 61.808 61.300 -0.394 0.000 1.480 334 I CB -0.030 37.695 38.000 -0.459 0.000 1.095 334 I HN 0.131 nan 8.210 nan 0.000 0.455 335 K N 0.807 121.116 120.400 -0.151 0.000 2.365 335 K HA 0.113 4.436 4.320 0.005 0.000 0.197 335 K C 0.660 177.242 176.600 -0.029 0.000 1.042 335 K CA 0.144 56.387 56.287 -0.074 0.000 0.987 335 K CB 0.093 32.558 32.500 -0.060 0.000 0.779 335 K HN 0.254 nan 8.250 nan 0.000 0.484 336 L N 2.630 123.841 121.223 -0.021 0.000 2.559 336 L HA -0.066 4.277 4.340 0.005 0.000 0.282 336 L C 0.922 177.812 176.870 0.034 0.000 1.232 336 L CA 0.172 55.031 54.840 0.031 0.000 0.885 336 L CB -0.100 41.998 42.059 0.066 0.000 1.131 336 L HN 0.233 nan 8.230 nan 0.000 0.498 337 T N -0.228 114.341 114.554 0.025 0.000 2.913 337 T HA 0.180 4.533 4.350 0.005 0.000 0.287 337 T C 1.074 175.785 174.700 0.018 0.000 1.008 337 T CA -0.824 61.278 62.100 0.005 0.000 1.067 337 T CB 1.445 70.292 68.868 -0.035 0.000 0.996 337 T HN 0.480 nan 8.240 nan 0.000 0.513 338 I N 1.935 122.515 120.570 0.016 0.000 2.300 338 I HA -0.235 3.938 4.170 0.005 0.000 0.252 338 I C 1.970 178.156 176.117 0.116 0.000 1.119 338 I CA 1.586 62.929 61.300 0.072 0.000 1.384 338 I CB -0.711 37.364 38.000 0.127 0.000 1.062 338 I HN 0.695 nan 8.210 nan 0.000 0.426 339 N N 0.313 118.992 118.700 -0.035 0.000 2.142 339 N HA -0.226 4.517 4.740 0.005 0.000 0.186 339 N C 1.864 177.429 175.510 0.091 0.000 1.023 339 N CA 1.305 54.354 53.050 -0.002 0.000 0.852 339 N CB -0.257 38.096 38.487 -0.223 0.000 0.998 339 N HN 0.273 nan 8.380 nan 0.000 0.424 340 K N 1.861 122.290 120.400 0.049 0.000 2.155 340 K HA 0.077 4.401 4.320 0.005 0.000 0.203 340 K C 2.047 178.695 176.600 0.080 0.000 1.052 340 K CA 0.583 56.910 56.287 0.066 0.000 0.948 340 K CB -0.332 32.204 32.500 0.061 0.000 0.728 340 K HN 0.111 nan 8.250 nan 0.000 0.448 341 L N -0.121 121.149 121.223 0.078 0.000 2.046 341 L HA -0.167 4.176 4.340 0.005 0.000 0.208 341 L C 2.033 178.931 176.870 0.046 0.000 1.077 341 L CA 0.732 55.612 54.840 0.067 0.000 0.747 341 L CB -0.437 41.654 42.059 0.052 0.000 0.896 341 L HN 0.144 nan 8.230 nan 0.000 0.432 342 L N -0.083 121.174 121.223 0.056 0.000 2.141 342 L HA -0.200 4.143 4.340 0.005 0.000 0.209 342 L C 2.072 178.974 176.870 0.054 0.000 1.094 342 L CA 1.619 56.464 54.840 0.009 0.000 0.763 342 L CB -0.589 41.469 42.059 -0.002 0.000 0.908 342 L HN 0.237 nan 8.230 nan 0.000 0.437 343 D N -1.141 119.311 120.400 0.087 0.000 2.123 343 D HA -0.193 4.450 4.640 0.005 0.000 0.200 343 D C 2.230 178.573 176.300 0.073 0.000 0.976 343 D CA 1.274 55.324 54.000 0.083 0.000 0.831 343 D CB 0.088 40.937 40.800 0.082 0.000 0.974 343 D HN 0.227 nan 8.370 nan 0.000 0.469 344 M N 0.035 119.676 119.600 0.069 0.000 2.117 344 M HA -0.085 4.398 4.480 0.005 0.000 0.262 344 M C 2.362 178.715 176.300 0.087 0.000 1.065 344 M CA 1.493 56.833 55.300 0.067 0.000 1.114 344 M CB -0.262 32.378 32.600 0.067 0.000 1.361 344 M HN 0.085 nan 8.290 nan 0.000 0.408 345 A N 0.611 123.485 122.820 0.089 0.000 1.908 345 A HA -0.108 4.215 4.320 0.005 0.000 0.218 345 A C 2.401 180.132 177.584 0.244 0.000 1.181 345 A CA 2.056 54.186 52.037 0.156 0.000 0.627 345 A CB -0.992 18.053 19.000 0.075 0.000 0.818 345 A HN 0.509 nan 8.150 nan 0.000 0.445 346 A N -0.772 122.134 122.820 0.143 0.000 1.933 346 A HA -0.213 4.110 4.320 0.005 0.000 0.218 346 A C 2.119 179.754 177.584 0.085 0.000 1.175 346 A CA 1.688 53.790 52.037 0.109 0.000 0.628 346 A CB -0.537 18.508 19.000 0.076 0.000 0.814 346 A HN 0.679 nan 8.150 nan 0.000 0.444 347 Q N -0.506 119.342 119.800 0.081 0.000 2.079 347 Q HA -0.057 4.286 4.340 0.005 0.000 0.200 347 Q C 2.033 178.061 176.000 0.046 0.000 0.974 347 Q CA 1.432 57.270 55.803 0.058 0.000 0.840 347 Q CB -0.308 28.460 28.738 0.050 0.000 0.898 347 Q HN 0.736 nan 8.270 nan 0.000 0.430 348 I N 0.754 121.376 120.570 0.087 0.000 2.226 348 I HA -0.274 3.899 4.170 0.005 0.000 0.245 348 I C 2.433 178.535 176.117 -0.026 0.000 1.100 348 I CA 0.976 62.326 61.300 0.084 0.000 1.374 348 I CB -0.469 37.669 38.000 0.230 0.000 1.057 348 I HN 0.166 nan 8.210 nan 0.000 0.413 349 A N 0.291 123.102 122.820 -0.015 0.000 1.933 349 A HA -0.264 4.059 4.320 0.005 0.000 0.218 349 A C 2.326 179.810 177.584 -0.167 0.000 1.175 349 A CA 1.898 53.777 52.037 -0.262 0.000 0.628 349 A CB -0.621 18.253 19.000 -0.209 0.000 0.814 349 A HN 0.514 nan 8.150 nan 0.000 0.444 350 E N -0.549 119.614 120.200 -0.062 0.000 2.051 350 E HA -0.130 4.223 4.350 0.005 0.000 0.192 350 E C 2.088 178.637 176.600 -0.085 0.000 0.991 350 E CA 1.120 57.507 56.400 -0.021 0.000 0.799 350 E CB -0.421 29.303 29.700 0.040 0.000 0.748 350 E HN 0.502 nan 8.360 nan 0.000 0.449 351 G N 0.736 109.458 108.800 -0.129 0.000 2.408 351 G HA2 -0.213 3.751 3.960 0.005 0.000 0.217 351 G HA3 -0.213 3.751 3.960 0.005 0.000 0.217 351 G C 1.506 176.276 174.900 -0.217 0.000 1.150 351 G CA 0.621 45.596 45.100 -0.208 0.000 0.776 351 G HN 0.168 nan 8.290 nan 0.000 0.542 352 M N 1.266 120.633 119.600 -0.388 0.000 2.213 352 M HA 0.057 4.540 4.480 0.005 0.000 0.263 352 M C 2.910 178.934 176.300 -0.459 0.000 1.062 352 M CA 1.072 55.944 55.300 -0.712 0.000 1.105 352 M CB -1.077 30.459 32.600 -1.773 0.000 1.385 352 M HN 0.326 nan 8.290 nan 0.000 0.417 353 A N -0.672 122.022 122.820 -0.210 0.000 1.969 353 A HA -0.174 4.149 4.320 0.005 0.000 0.218 353 A C 2.045 179.658 177.584 0.048 0.000 1.169 353 A CA 1.083 53.145 52.037 0.042 0.000 0.635 353 A CB -0.903 18.148 19.000 0.084 0.000 0.810 353 A HN 0.435 nan 8.150 nan 0.000 0.445 354 F N 0.712 120.561 119.950 -0.169 0.000 2.146 354 F HA -0.071 4.458 4.527 0.005 0.000 0.298 354 F C 1.873 177.618 175.800 -0.093 0.000 1.096 354 F CA 1.284 59.181 58.000 -0.171 0.000 1.275 354 F CB -0.315 38.404 39.000 -0.470 0.000 1.008 354 F HN 0.165 nan 8.300 nan 0.000 0.480 355 I N 0.305 120.702 120.570 -0.288 0.000 2.264 355 I HA -0.290 3.884 4.170 0.005 0.000 0.248 355 I C 2.480 178.526 176.117 -0.118 0.000 1.111 355 I CA 1.825 62.963 61.300 -0.269 0.000 1.382 355 I CB -0.562 37.359 38.000 -0.132 0.000 1.060 355 I HN 0.293 nan 8.210 nan 0.000 0.418 356 E N 1.017 121.192 120.200 -0.042 0.000 2.051 356 E HA -0.291 4.062 4.350 0.005 0.000 0.192 356 E C 2.149 178.739 176.600 -0.016 0.000 0.991 356 E CA 1.355 57.780 56.400 0.042 0.000 0.799 356 E CB -0.022 29.772 29.700 0.157 0.000 0.748 356 E HN 0.413 nan 8.360 nan 0.000 0.449 357 E N -0.144 120.030 120.200 -0.044 0.000 2.110 357 E HA -0.196 4.157 4.350 0.005 0.000 0.193 357 E C 1.709 178.254 176.600 -0.093 0.000 0.988 357 E CA 0.695 57.074 56.400 -0.037 0.000 0.804 357 E CB 0.167 29.882 29.700 0.025 0.000 0.745 357 E HN -0.004 nan 8.360 nan 0.000 0.458 358 R N 0.647 121.020 120.500 -0.212 0.000 2.313 358 R HA 0.079 4.422 4.340 0.005 0.000 0.199 358 R C 0.222 176.487 176.300 -0.060 0.000 0.958 358 R CA 0.298 56.312 56.100 -0.142 0.000 1.047 358 R CB -1.313 28.804 30.300 -0.304 0.000 0.955 358 R HN 0.383 nan 8.270 nan 0.000 0.481 359 N N -0.780 117.861 118.700 -0.098 0.000 2.816 359 N HA -0.239 4.504 4.740 0.005 0.000 0.247 359 N C -1.291 173.998 175.510 -0.368 0.000 1.100 359 N CA 0.124 53.061 53.050 -0.188 0.000 0.687 359 N CB -0.605 37.747 38.487 -0.226 0.000 1.003 359 N HN 0.116 nan 8.380 nan 0.000 0.554 360 Y N 0.098 120.339 120.300 -0.099 0.000 2.659 360 Y HA 0.745 5.299 4.550 0.005 0.000 0.333 360 Y C 0.864 176.744 175.900 -0.033 0.000 1.064 360 Y CA -0.665 57.388 58.100 -0.080 0.000 1.141 360 Y CB 0.982 39.369 38.460 -0.123 0.000 1.316 360 Y HN 0.117 nan 8.280 nan 0.000 0.509 361 I N -2.739 117.930 120.570 0.166 0.000 3.294 361 I HA 0.471 4.644 4.170 0.005 0.000 0.311 361 I C 0.040 176.232 176.117 0.125 0.000 1.111 361 I CA -0.728 60.665 61.300 0.154 0.000 0.976 361 I CB 2.363 40.457 38.000 0.158 0.000 1.260 361 I HN 0.631 nan 8.210 nan 0.000 0.474 362 H N 0.763 119.876 119.070 0.072 0.000 2.368 362 H HA 0.349 4.909 4.556 0.006 0.000 0.311 362 H C 0.969 176.310 175.328 0.022 0.000 1.042 362 H CA 1.291 57.351 56.048 0.020 0.000 1.377 362 H CB 0.784 30.553 29.762 0.011 0.000 1.473 362 H HN 0.803 nan 8.280 nan 0.000 0.593 363 R N -0.882 119.788 120.500 0.282 0.000 3.415 363 R HA -0.145 4.198 4.340 0.005 0.000 0.433 363 R C -0.536 175.920 176.300 0.261 0.000 0.524 363 R CA 1.381 57.596 56.100 0.192 0.000 1.484 363 R CB -1.210 29.046 30.300 -0.073 0.000 2.053 363 R HN 0.322 nan 8.270 nan 0.000 0.346 364 D N 0.574 121.233 120.400 0.431 0.000 2.952 364 D HA 0.140 4.783 4.640 0.005 0.000 0.373 364 D C -1.180 175.182 176.300 0.104 0.000 1.360 364 D CA -0.322 53.837 54.000 0.265 0.000 0.788 364 D CB 0.336 41.224 40.800 0.147 0.000 1.192 364 D HN 0.049 nan 8.370 nan 0.000 0.462 365 L N 2.836 124.050 121.223 -0.016 0.000 2.407 365 L HA 0.357 4.700 4.340 0.005 0.000 0.282 365 L C -0.002 176.790 176.870 -0.129 0.000 1.110 365 L CA 0.512 55.156 54.840 -0.327 0.000 0.863 365 L CB -0.309 41.665 42.059 -0.142 0.000 1.207 365 L HN 0.231 nan 8.230 nan 0.000 0.454 366 R N 3.538 123.888 120.500 -0.250 0.000 2.712 366 R HA 0.622 4.966 4.340 0.005 0.000 0.272 366 R C 0.137 176.338 176.300 -0.165 0.000 1.032 366 R CA -0.379 55.557 56.100 -0.274 0.000 0.874 366 R CB 0.498 30.174 30.300 -1.039 0.000 1.256 366 R HN 0.271 nan 8.270 nan 0.000 0.468 367 A N 0.703 123.509 122.820 -0.024 0.000 2.139 367 A HA -0.111 4.213 4.320 0.005 0.000 0.221 367 A C 1.942 179.530 177.584 0.008 0.000 1.159 367 A CA 2.065 54.119 52.037 0.029 0.000 0.662 367 A CB -0.706 18.363 19.000 0.116 0.000 0.796 367 A HN 0.808 nan 8.150 nan 0.000 0.463 368 A N -0.800 121.986 122.820 -0.056 0.000 2.067 368 A HA -0.001 4.323 4.320 0.005 0.000 0.217 368 A C 1.560 179.195 177.584 0.085 0.000 1.156 368 A CA 1.007 53.056 52.037 0.020 0.000 0.683 368 A CB -0.191 18.786 19.000 -0.039 0.000 0.808 368 A HN 0.450 nan 8.150 nan 0.000 0.455 369 N N 0.124 118.767 118.700 -0.095 0.000 2.251 369 N HA 0.183 4.926 4.740 0.005 0.000 0.217 369 N C -0.718 174.605 175.510 -0.313 0.000 1.124 369 N CA 0.152 53.002 53.050 -0.333 0.000 0.843 369 N CB 0.500 38.819 38.487 -0.279 0.000 1.024 369 N HN 0.203 nan 8.380 nan 0.000 0.501 370 I N 1.684 122.186 120.570 -0.112 0.000 2.354 370 I HA 0.336 4.510 4.170 0.005 0.000 0.292 370 I C 0.296 176.421 176.117 0.013 0.000 0.989 370 I CA -0.669 60.591 61.300 -0.066 0.000 1.188 370 I CB 1.361 39.344 38.000 -0.028 0.000 1.342 370 I HN -0.224 nan 8.210 nan 0.000 0.457 371 L N 6.000 127.225 121.223 0.004 0.000 2.325 371 L HA 0.523 4.867 4.340 0.005 0.000 0.279 371 L C -0.263 176.576 176.870 -0.053 0.000 1.054 371 L CA -0.905 53.943 54.840 0.015 0.000 0.804 371 L CB 1.956 44.036 42.059 0.035 0.000 1.200 371 L HN 0.209 nan 8.230 nan 0.000 0.436 372 V N 1.892 121.739 119.914 -0.112 0.000 2.394 372 V HA 0.261 4.384 4.120 0.005 0.000 0.282 372 V C 0.445 176.412 176.094 -0.212 0.000 1.031 372 V CA -0.477 61.693 62.300 -0.217 0.000 0.881 372 V CB 1.460 33.011 31.823 -0.453 0.000 0.982 372 V HN 0.941 nan 8.190 nan 0.000 0.451 373 S N 2.559 118.161 115.700 -0.164 0.000 2.655 373 S HA 0.216 4.689 4.470 0.005 0.000 0.265 373 S C 0.712 175.235 174.600 -0.129 0.000 1.240 373 S CA -0.459 57.672 58.200 -0.115 0.000 0.986 373 S CB 0.933 64.092 63.200 -0.067 0.000 0.985 373 S HN 0.647 nan 8.310 nan 0.000 0.562 374 D N 0.842 121.198 120.400 -0.072 0.000 2.218 374 D HA -0.025 4.618 4.640 0.005 0.000 0.204 374 D C 1.781 178.055 176.300 -0.044 0.000 0.976 374 D CA 1.843 55.813 54.000 -0.049 0.000 0.853 374 D CB -0.670 40.124 40.800 -0.010 0.000 0.939 374 D HN 0.824 nan 8.370 nan 0.000 0.481 375 T N -1.900 112.628 114.554 -0.042 0.000 3.144 375 T HA 0.193 4.546 4.350 0.005 0.000 0.249 375 T C 0.977 175.653 174.700 -0.041 0.000 1.089 375 T CA -0.368 61.716 62.100 -0.026 0.000 0.989 375 T CB 0.143 69.004 68.868 -0.012 0.000 0.992 375 T HN -0.060 nan 8.240 nan 0.000 0.540 376 L N 1.360 122.525 121.223 -0.097 0.000 4.140 376 L HA -0.165 4.178 4.340 0.005 0.000 0.406 376 L C 0.784 177.607 176.870 -0.079 0.000 1.175 376 L CA 0.780 55.540 54.840 -0.132 0.000 0.939 376 L CB -2.667 39.366 42.059 -0.042 0.000 2.105 376 L HN 0.772 nan 8.230 nan 0.000 0.803 377 S N -2.611 113.049 115.700 -0.066 0.000 2.693 377 S HA 0.744 5.217 4.470 0.005 0.000 0.276 377 S C 0.238 174.808 174.600 -0.050 0.000 1.192 377 S CA -0.517 57.662 58.200 -0.036 0.000 0.994 377 S CB 2.088 65.277 63.200 -0.018 0.000 1.012 377 S HN 0.248 nan 8.310 nan 0.000 0.550 378 C N 2.142 121.430 119.300 -0.020 0.000 2.351 378 C HA 0.661 5.124 4.460 0.005 0.000 0.326 378 C C -0.147 174.835 174.990 -0.013 0.000 1.272 378 C CA -0.889 58.117 59.018 -0.020 0.000 1.650 378 C CB 0.519 28.262 27.740 0.005 0.000 2.257 378 C HN 0.744 nan 8.230 nan 0.000 0.505 379 K N 3.593 123.979 120.400 -0.024 0.000 2.274 379 K HA 0.505 4.828 4.320 0.005 0.000 0.262 379 K C -0.570 176.005 176.600 -0.042 0.000 0.961 379 K CA -0.230 56.045 56.287 -0.019 0.000 0.833 379 K CB 1.806 34.297 32.500 -0.016 0.000 1.102 379 K HN 0.649 nan 8.250 nan 0.000 0.436 380 I N 2.459 123.002 120.570 -0.045 0.000 2.471 380 I HA 0.101 4.274 4.170 0.005 0.000 0.286 380 I C 0.455 176.512 176.117 -0.100 0.000 1.079 380 I CA 0.029 61.284 61.300 -0.074 0.000 1.398 380 I CB 0.835 38.802 38.000 -0.055 0.000 1.403 380 I HN 0.576 nan 8.210 nan 0.000 0.530 381 A N 5.121 127.818 122.820 -0.204 0.000 2.386 381 A HA 0.643 4.966 4.320 0.005 0.000 0.308 381 A C -1.186 176.177 177.584 -0.368 0.000 1.128 381 A CA -0.510 51.308 52.037 -0.366 0.000 0.789 381 A CB 1.657 20.229 19.000 -0.712 0.000 1.325 381 A HN 0.618 nan 8.150 nan 0.000 0.437 382 D N 0.312 120.473 120.400 -0.399 0.000 2.421 382 D HA 0.440 5.083 4.640 0.005 0.000 0.254 382 D C -0.538 175.627 176.300 -0.224 0.000 1.238 382 D CA -0.303 53.488 54.000 -0.348 0.000 0.919 382 D CB 0.187 40.752 40.800 -0.391 0.000 1.152 382 D HN 0.333 nan 8.370 nan 0.000 0.552 383 F N 1.760 121.690 119.950 -0.033 0.000 2.797 383 F HA 0.207 4.737 4.527 0.005 0.000 0.302 383 F C 1.970 177.751 175.800 -0.031 0.000 1.130 383 F CA -0.104 57.877 58.000 -0.032 0.000 1.387 383 F CB 0.503 39.490 39.000 -0.022 0.000 1.107 383 F HN 0.614 nan 8.300 nan 0.000 0.577 384 G N 1.430 110.280 108.800 0.083 0.000 2.314 384 G HA2 -0.285 3.678 3.960 0.005 0.000 0.292 384 G HA3 -0.285 3.678 3.960 0.005 0.000 0.292 384 G C 0.688 175.634 174.900 0.076 0.000 1.059 384 G CA -0.095 45.027 45.100 0.037 0.000 0.982 384 G HN 0.227 nan 8.290 nan 0.000 0.505 385 L N -0.120 121.156 121.223 0.089 0.000 2.079 385 L HA 0.039 4.382 4.340 0.005 0.000 0.210 385 L C 3.070 179.976 176.870 0.060 0.000 1.081 385 L CA 2.848 57.741 54.840 0.088 0.000 0.752 385 L CB -1.236 40.868 42.059 0.076 0.000 0.896 385 L HN 0.628 nan 8.230 nan 0.000 0.433 386 A N 0.318 123.164 122.820 0.043 0.000 1.854 386 A HA -0.169 4.155 4.320 0.005 0.000 0.214 386 A C 2.184 179.799 177.584 0.052 0.000 1.192 386 A CA 1.251 53.310 52.037 0.036 0.000 0.611 386 A CB -0.460 18.552 19.000 0.020 0.000 0.832 386 A HN 0.528 nan 8.150 nan 0.000 0.442 387 R N -0.534 120.002 120.500 0.061 0.000 2.346 387 R HA 0.151 4.494 4.340 0.005 0.000 0.199 387 R C 1.141 177.545 176.300 0.173 0.000 1.015 387 R CA 0.764 56.938 56.100 0.123 0.000 1.058 387 R CB -0.393 29.953 30.300 0.076 0.000 0.921 387 R HN 0.361 nan 8.270 nan 0.000 0.475 388 L N 0.517 121.809 121.223 0.115 0.000 2.513 388 L HA 0.319 4.662 4.340 0.005 0.000 0.222 388 L C -0.007 176.908 176.870 0.074 0.000 1.096 388 L CA 0.363 55.267 54.840 0.106 0.000 0.857 388 L CB 0.328 42.436 42.059 0.082 0.000 1.026 388 L HN 0.054 nan 8.230 nan 0.000 0.469 389 I N 0.555 121.163 120.570 0.064 0.000 2.395 389 I HA 0.149 4.322 4.170 0.005 0.000 0.289 389 I C 0.470 176.613 176.117 0.043 0.000 1.023 389 I CA -0.147 61.180 61.300 0.045 0.000 1.350 389 I CB 0.608 38.630 38.000 0.038 0.000 1.409 389 I HN -0.009 nan 8.210 nan 0.000 0.507 390 E N 4.888 125.106 120.200 0.029 0.000 2.289 390 E HA 0.054 4.407 4.350 0.005 0.000 0.278 390 E C -0.532 176.079 176.600 0.018 0.000 1.032 390 E CA -0.307 56.103 56.400 0.017 0.000 0.854 390 E CB 0.837 30.540 29.700 0.004 0.000 1.046 390 E HN 0.412 nan 8.360 nan 0.000 0.409 391 D N 2.454 122.862 120.400 0.013 0.000 2.414 391 D HA -0.022 4.621 4.640 0.005 0.000 0.242 391 D C -0.034 176.273 176.300 0.012 0.000 1.129 391 D CA 0.040 54.048 54.000 0.014 0.000 0.885 391 D CB 0.620 41.424 40.800 0.006 0.000 1.198 391 D HN 0.387 nan 8.370 nan 0.000 0.437 392 N N 1.307 120.024 118.700 0.028 0.000 2.592 392 N HA 0.102 4.845 4.740 0.005 0.000 0.292 392 N C 0.414 175.916 175.510 -0.012 0.000 1.260 392 N CA -0.455 52.615 53.050 0.033 0.000 0.910 392 N CB 0.309 38.859 38.487 0.105 0.000 1.257 392 N HN 0.166 nan 8.380 nan 0.000 0.569 393 E N -0.705 119.438 120.200 -0.094 0.000 2.265 393 E HA -0.113 4.240 4.350 0.005 0.000 0.196 393 E C 0.548 176.949 176.600 -0.331 0.000 0.996 393 E CA 1.479 57.717 56.400 -0.271 0.000 0.832 393 E CB -0.530 28.891 29.700 -0.466 0.000 0.756 393 E HN 0.610 nan 8.360 nan 0.000 0.491 394 Y N 0.422 120.719 120.300 -0.005 0.000 2.478 394 Y HA 0.122 4.675 4.550 0.005 0.000 0.261 394 Y C 0.706 176.603 175.900 -0.007 0.000 1.127 394 Y CA 0.390 58.487 58.100 -0.005 0.000 1.288 394 Y CB 0.566 39.024 38.460 -0.004 0.000 1.084 394 Y HN -0.069 nan 8.280 nan 0.000 0.530 395 T N -2.041 112.574 114.554 0.101 0.000 2.856 395 T HA 0.767 5.120 4.350 0.005 0.000 0.283 395 T C 0.152 174.864 174.700 0.020 0.000 1.008 395 T CA -0.585 61.550 62.100 0.057 0.000 0.997 395 T CB 2.076 70.973 68.868 0.048 0.000 0.992 395 T HN 0.037 nan 8.240 nan 0.000 0.454 396 A N 2.692 125.520 122.820 0.013 0.000 2.579 396 A HA 0.391 4.714 4.320 0.005 0.000 0.254 396 A C 0.500 178.086 177.584 0.004 0.000 0.873 396 A CA -0.858 51.182 52.037 0.004 0.000 1.106 396 A CB 0.030 19.029 19.000 -0.001 0.000 1.222 396 A HN 0.970 nan 8.150 nan 0.000 0.470 397 R N 0.215 120.715 120.500 -0.000 0.000 2.489 397 R HA 0.281 4.624 4.340 0.005 0.000 0.287 397 R C -0.046 176.254 176.300 0.000 0.000 1.053 397 R CA 0.324 56.420 56.100 -0.006 0.000 1.036 397 R CB 0.513 30.796 30.300 -0.028 0.000 0.966 397 R HN 0.308 nan 8.270 nan 0.000 0.432 398 E N 2.456 122.661 120.200 0.009 0.000 2.548 398 E HA 0.110 4.463 4.350 0.005 0.000 0.206 398 E C 0.616 177.233 176.600 0.029 0.000 1.005 398 E CA -0.168 56.243 56.400 0.019 0.000 0.951 398 E CB 0.441 30.153 29.700 0.021 0.000 1.035 398 E HN 0.900 nan 8.360 nan 0.000 0.470 399 G N 0.874 109.689 108.800 0.026 0.000 2.608 399 G HA2 0.363 4.326 3.960 0.005 0.000 0.212 399 G HA3 0.363 4.326 3.960 0.005 0.000 0.212 399 G C 0.083 175.021 174.900 0.065 0.000 1.572 399 G CA 0.170 45.303 45.100 0.054 0.000 1.064 399 G HN 0.266 nan 8.290 nan 0.000 0.556 400 A N -1.343 121.546 122.820 0.115 0.000 2.269 400 A HA 0.735 5.058 4.320 0.005 0.000 0.327 400 A C -0.255 177.282 177.584 -0.077 0.000 1.112 400 A CA -0.436 51.682 52.037 0.136 0.000 0.865 400 A CB 1.414 20.668 19.000 0.424 0.000 1.227 400 A HN 0.430 nan 8.150 nan 0.000 0.498 401 K N 0.262 120.630 120.400 -0.053 0.000 2.274 401 K HA 0.673 4.997 4.320 0.005 0.000 0.262 401 K C -1.588 174.994 176.600 -0.030 0.000 0.961 401 K CA -0.272 55.906 56.287 -0.181 0.000 0.833 401 K CB 0.605 33.062 32.500 -0.072 0.000 1.102 401 K HN 0.638 nan 8.250 nan 0.000 0.436 402 F N 1.073 121.089 119.950 0.109 0.000 2.688 402 F HA 0.497 5.028 4.527 0.005 0.000 0.308 402 F C -2.859 173.051 175.800 0.183 0.000 1.117 402 F CA -2.686 55.410 58.000 0.159 0.000 0.976 402 F CB 0.376 39.554 39.000 0.297 0.000 1.291 402 F HN 0.297 nan 8.300 nan 0.000 0.439 403 P HA 0.209 nan 4.420 nan 0.000 0.269 403 P C 1.053 178.728 177.300 0.625 0.000 1.252 403 P CA -0.253 63.138 63.100 0.485 0.000 0.780 403 P CB 0.390 32.333 31.700 0.405 0.000 0.829 404 I N 3.066 123.935 120.570 0.498 0.000 2.151 404 I HA -0.235 3.938 4.170 0.005 0.000 0.243 404 I C 1.629 177.931 176.117 0.308 0.000 1.080 404 I CA 1.765 63.307 61.300 0.403 0.000 1.339 404 I CB -1.105 37.033 38.000 0.230 0.000 1.039 404 I HN 0.404 nan 8.210 nan 0.000 0.409 405 K N -1.183 119.408 120.400 0.318 0.000 2.525 405 K HA -0.098 4.225 4.320 0.005 0.000 0.192 405 K C 1.641 178.326 176.600 0.141 0.000 1.029 405 K CA 0.482 56.852 56.287 0.139 0.000 1.029 405 K CB 0.083 32.540 32.500 -0.072 0.000 0.814 405 K HN 0.432 nan 8.250 nan 0.000 0.503 406 W N 0.825 122.324 121.300 0.331 0.000 2.998 406 W HA 0.131 4.795 4.660 0.006 0.000 0.336 406 W C -0.077 176.682 176.519 0.400 0.000 1.112 406 W CA -0.145 57.421 57.345 0.370 0.000 1.682 406 W CB 0.692 30.327 29.460 0.292 0.000 1.065 406 W HN -0.224 nan 8.180 nan 0.000 0.570 407 T N 1.763 116.567 114.554 0.417 0.000 2.771 407 T HA 0.491 4.844 4.350 0.005 0.000 0.291 407 T C 0.426 174.879 174.700 -0.411 0.000 0.954 407 T CA -0.254 61.886 62.100 0.068 0.000 1.045 407 T CB 1.828 70.641 68.868 -0.092 0.000 0.917 407 T HN -0.009 nan 8.240 nan 0.000 0.484 408 A N 5.951 128.306 122.820 -0.775 0.000 2.520 408 A HA 0.296 4.620 4.320 0.005 0.000 0.235 408 A C -0.661 176.326 177.584 -0.996 0.000 1.065 408 A CA -1.037 50.099 52.037 -1.501 0.000 0.764 408 A CB -0.034 18.438 19.000 -0.879 0.000 1.002 408 A HN 0.568 nan 8.150 nan 0.000 0.502 409 P HA -0.206 nan 4.420 nan 0.000 0.218 409 P C 1.082 178.091 177.300 -0.484 0.000 1.149 409 P CA 1.580 64.326 63.100 -0.590 0.000 0.817 409 P CB 0.034 31.463 31.700 -0.453 0.000 0.785 410 E N 0.666 120.616 120.200 -0.416 0.000 2.204 410 E HA -0.117 4.236 4.350 0.005 0.000 0.194 410 E C 1.853 178.241 176.600 -0.352 0.000 0.989 410 E CA 1.329 57.596 56.400 -0.221 0.000 0.824 410 E CB -0.916 28.723 29.700 -0.102 0.000 0.756 410 E HN 0.162 nan 8.360 nan 0.000 0.477 411 A N 1.639 124.085 122.820 -0.623 0.000 1.898 411 A HA 0.045 4.368 4.320 0.005 0.000 0.214 411 A C 2.343 179.419 177.584 -0.847 0.000 1.183 411 A CA 0.804 52.237 52.037 -1.007 0.000 0.622 411 A CB -0.486 17.553 19.000 -1.600 0.000 0.824 411 A HN 0.217 nan 8.150 nan 0.000 0.444 412 I N 0.329 120.449 120.570 -0.750 0.000 2.226 412 I HA -0.251 3.922 4.170 0.005 0.000 0.245 412 I C 2.092 178.002 176.117 -0.345 0.000 1.100 412 I CA 1.204 62.171 61.300 -0.556 0.000 1.374 412 I CB -0.357 37.407 38.000 -0.393 0.000 1.057 412 I HN 0.321 nan 8.210 nan 0.000 0.413 413 N N 0.095 118.501 118.700 -0.490 0.000 2.173 413 N HA -0.107 4.636 4.740 0.005 0.000 0.184 413 N C 1.286 176.415 175.510 -0.636 0.000 1.025 413 N CA 1.490 54.129 53.050 -0.686 0.000 0.852 413 N CB -0.197 37.567 38.487 -1.205 0.000 0.998 413 N HN 0.361 nan 8.380 nan 0.000 0.427 414 Y N -0.693 119.530 120.300 -0.127 0.000 2.481 414 Y HA 0.405 4.958 4.550 0.005 0.000 0.247 414 Y C 1.455 177.319 175.900 -0.061 0.000 1.151 414 Y CA -0.349 57.703 58.100 -0.080 0.000 1.238 414 Y CB 0.084 38.491 38.460 -0.089 0.000 1.179 414 Y HN 0.078 nan 8.280 nan 0.000 0.524 415 G N 1.293 110.080 108.800 -0.021 0.000 2.187 415 G HA2 -0.320 3.643 3.960 0.005 0.000 0.261 415 G HA3 -0.320 3.643 3.960 0.005 0.000 0.261 415 G C 0.284 175.232 174.900 0.080 0.000 1.000 415 G CA 0.686 45.832 45.100 0.077 0.000 0.718 415 G HN 0.456 nan 8.290 nan 0.000 0.519 416 T N -1.164 113.331 114.554 -0.098 0.000 2.794 416 T HA 0.641 4.994 4.350 0.005 0.000 0.304 416 T C -0.151 174.439 174.700 -0.183 0.000 0.973 416 T CA -0.746 61.331 62.100 -0.037 0.000 0.972 416 T CB 0.430 69.288 68.868 -0.016 0.000 0.952 416 T HN 0.231 nan 8.240 nan 0.000 0.509 417 F N 3.150 123.101 119.950 0.001 0.000 2.415 417 F HA 0.586 5.116 4.527 0.006 0.000 0.348 417 F C 1.290 177.107 175.800 0.028 0.000 1.119 417 F CA -0.477 57.529 58.000 0.010 0.000 1.069 417 F CB 1.801 40.817 39.000 0.026 0.000 1.124 417 F HN 0.830 nan 8.300 nan 0.000 0.472 418 T N -0.333 114.327 114.554 0.177 0.000 2.669 418 T HA 0.369 4.723 4.350 0.005 0.000 0.283 418 T C 0.517 175.317 174.700 0.167 0.000 1.019 418 T CA -0.605 61.576 62.100 0.134 0.000 1.039 418 T CB 1.007 69.916 68.868 0.068 0.000 1.374 418 T HN 0.349 nan 8.240 nan 0.000 0.523 419 I N 0.720 121.376 120.570 0.143 0.000 2.439 419 I HA 0.093 4.266 4.170 0.005 0.000 0.251 419 I C 2.008 178.220 176.117 0.159 0.000 1.139 419 I CA 1.371 62.792 61.300 0.201 0.000 1.438 419 I CB -0.480 37.624 38.000 0.175 0.000 1.085 419 I HN 0.494 nan 8.210 nan 0.000 0.427 420 K N -0.240 120.209 120.400 0.081 0.000 2.217 420 K HA -0.008 4.315 4.320 0.005 0.000 0.202 420 K C 2.280 178.953 176.600 0.122 0.000 1.051 420 K CA 1.032 57.345 56.287 0.043 0.000 0.952 420 K CB -0.466 32.047 32.500 0.021 0.000 0.736 420 K HN 0.315 nan 8.250 nan 0.000 0.453 421 S N 1.438 117.218 115.700 0.134 0.000 2.402 421 S HA -0.117 4.356 4.470 0.005 0.000 0.229 421 S C 1.224 176.007 174.600 0.304 0.000 1.021 421 S CA 1.181 59.470 58.200 0.148 0.000 0.974 421 S CB 0.041 63.283 63.200 0.071 0.000 0.800 421 S HN 0.188 nan 8.310 nan 0.000 0.484 422 D N 0.654 121.260 120.400 0.343 0.000 2.194 422 D HA 0.012 4.655 4.640 0.005 0.000 0.204 422 D C 2.022 178.651 176.300 0.548 0.000 0.964 422 D CA 0.650 54.931 54.000 0.469 0.000 0.846 422 D CB -0.316 40.799 40.800 0.526 0.000 0.962 422 D HN 0.276 nan 8.370 nan 0.000 0.490 423 V N 1.068 121.151 119.914 0.282 0.000 2.343 423 V HA -0.201 3.922 4.120 0.005 0.000 0.247 423 V C 2.199 178.492 176.094 0.331 0.000 1.051 423 V CA 1.228 63.554 62.300 0.042 0.000 1.036 423 V CB -0.443 31.227 31.823 -0.255 0.000 0.654 423 V HN 0.387 nan 8.190 nan 0.000 0.451 424 W N 1.250 122.681 121.300 0.219 0.000 2.333 424 W HA -0.234 4.429 4.660 0.005 0.000 0.316 424 W C 2.579 179.368 176.519 0.449 0.000 1.215 424 W CA 2.288 59.843 57.345 0.350 0.000 1.278 424 W CB -0.647 28.972 29.460 0.264 0.000 1.154 424 W HN 0.335 nan 8.180 nan 0.000 0.486 425 S N 0.775 116.924 115.700 0.749 0.000 2.387 425 S HA -0.270 4.203 4.470 0.005 0.000 0.230 425 S C 1.561 176.491 174.600 0.549 0.000 1.035 425 S CA 1.799 60.404 58.200 0.675 0.000 1.014 425 S CB -1.123 62.414 63.200 0.562 0.000 0.836 425 S HN 0.345 nan 8.310 nan 0.000 0.466 426 F N 2.469 122.640 119.950 0.368 0.000 2.171 426 F HA -0.020 4.510 4.527 0.005 0.000 0.300 426 F C 2.246 178.146 175.800 0.166 0.000 1.090 426 F CA 1.178 59.346 58.000 0.280 0.000 1.293 426 F CB -0.888 38.336 39.000 0.374 0.000 1.013 426 F HN 0.216 nan 8.300 nan 0.000 0.486 427 G N 0.885 109.759 108.800 0.124 0.000 2.418 427 G HA2 -0.206 3.757 3.960 0.005 0.000 0.217 427 G HA3 -0.206 3.757 3.960 0.005 0.000 0.217 427 G C 1.644 176.604 174.900 0.099 0.000 1.158 427 G CA 1.028 46.018 45.100 -0.183 0.000 0.771 427 G HN 0.350 nan 8.290 nan 0.000 0.545 428 I N 0.689 121.466 120.570 0.345 0.000 2.252 428 I HA -0.042 4.132 4.170 0.005 0.000 0.245 428 I C 2.654 178.841 176.117 0.117 0.000 1.102 428 I CA 0.620 62.022 61.300 0.169 0.000 1.385 428 I CB -1.091 36.883 38.000 -0.042 0.000 1.064 428 I HN 0.179 nan 8.210 nan 0.000 0.414 429 L N 0.677 122.025 121.223 0.208 0.000 2.042 429 L HA -0.229 4.114 4.340 0.005 0.000 0.210 429 L C 2.613 179.435 176.870 -0.080 0.000 1.076 429 L CA 1.390 56.315 54.840 0.141 0.000 0.749 429 L CB -0.161 41.920 42.059 0.037 0.000 0.893 429 L HN 0.147 nan 8.230 nan 0.000 0.432 430 L N -0.459 120.598 121.223 -0.277 0.000 2.042 430 L HA -0.253 4.091 4.340 0.005 0.000 0.210 430 L C 2.726 179.518 176.870 -0.130 0.000 1.076 430 L CA 2.057 56.721 54.840 -0.292 0.000 0.749 430 L CB -1.023 40.807 42.059 -0.382 0.000 0.893 430 L HN 0.541 nan 8.230 nan 0.000 0.432 431 T N -3.661 110.857 114.554 -0.060 0.000 2.867 431 T HA -0.159 4.195 4.350 0.005 0.000 0.268 431 T C 1.553 176.234 174.700 -0.030 0.000 1.057 431 T CA 1.052 63.131 62.100 -0.034 0.000 1.136 431 T CB -0.230 68.627 68.868 -0.018 0.000 0.874 431 T HN 0.391 nan 8.240 nan 0.000 0.466 432 E N 1.043 121.252 120.200 0.014 0.000 2.051 432 E HA -0.032 4.322 4.350 0.005 0.000 0.192 432 E C 2.227 178.855 176.600 0.045 0.000 0.991 432 E CA 1.347 57.788 56.400 0.068 0.000 0.799 432 E CB -0.359 29.450 29.700 0.181 0.000 0.748 432 E HN 0.533 nan 8.360 nan 0.000 0.449 433 I N 0.650 121.230 120.570 0.017 0.000 2.264 433 I HA -0.208 3.965 4.170 0.005 0.000 0.248 433 I C 2.355 178.476 176.117 0.006 0.000 1.111 433 I CA 0.820 62.131 61.300 0.018 0.000 1.382 433 I CB -0.041 37.944 38.000 -0.026 0.000 1.060 433 I HN 0.016 nan 8.210 nan 0.000 0.418 434 V N 0.400 120.289 119.914 -0.040 0.000 3.649 434 V HA -0.002 4.121 4.120 0.005 0.000 0.275 434 V C 1.317 177.327 176.094 -0.141 0.000 1.281 434 V CA 1.504 63.762 62.300 -0.069 0.000 1.143 434 V CB -0.295 31.481 31.823 -0.079 0.000 0.892 434 V HN 0.604 nan 8.190 nan 0.000 0.441 435 T N -3.667 110.808 114.554 -0.133 0.000 3.415 435 T HA 0.237 4.590 4.350 0.005 0.000 0.282 435 T C 0.352 174.959 174.700 -0.155 0.000 1.007 435 T CA -0.142 61.816 62.100 -0.236 0.000 0.958 435 T CB -0.250 68.541 68.868 -0.128 0.000 1.171 435 T HN 0.425 nan 8.240 nan 0.000 0.500 436 H N 0.871 119.942 119.070 0.002 0.000 2.861 436 H HA -0.177 4.382 4.556 0.005 0.000 0.289 436 H C 1.550 176.889 175.328 0.019 0.000 1.176 436 H CA 1.177 57.223 56.048 -0.003 0.000 1.146 436 H CB -1.983 27.770 29.762 -0.015 0.000 1.330 436 H HN 1.240 nan 8.280 nan 0.000 0.379 437 G N -0.309 108.572 108.800 0.135 0.000 2.136 437 G HA2 -0.367 3.596 3.960 0.005 0.000 0.242 437 G HA3 -0.367 3.596 3.960 0.005 0.000 0.242 437 G C 0.402 175.377 174.900 0.125 0.000 0.989 437 G CA 0.349 45.528 45.100 0.131 0.000 0.682 437 G HN 0.765 nan 8.290 nan 0.000 0.522 438 R N 0.021 120.574 120.500 0.088 0.000 2.643 438 R HA 0.419 4.762 4.340 0.005 0.000 0.270 438 R C 1.054 177.397 176.300 0.071 0.000 1.061 438 R CA -0.494 55.646 56.100 0.066 0.000 1.107 438 R CB 0.127 30.438 30.300 0.018 0.000 0.999 438 R HN 0.310 nan 8.270 nan 0.000 0.460 439 I N 6.433 127.049 120.570 0.077 0.000 2.710 439 I HA 0.028 4.201 4.170 0.005 0.000 0.286 439 I C -1.699 174.388 176.117 -0.050 0.000 1.181 439 I CA -1.574 59.768 61.300 0.069 0.000 1.430 439 I CB 0.625 38.681 38.000 0.094 0.000 1.367 439 I HN 0.505 nan 8.210 nan 0.000 0.577 440 P HA -0.015 nan 4.420 nan 0.000 0.271 440 P C -0.962 176.253 177.300 -0.142 0.000 1.233 440 P CA -0.051 62.844 63.100 -0.342 0.000 0.789 440 P CB 0.129 31.424 31.700 -0.675 0.000 0.951 441 Y N -2.215 117.998 120.300 -0.146 0.000 2.988 441 Y HA -0.162 4.391 4.550 0.005 0.000 0.193 441 Y C -1.628 174.245 175.900 -0.045 0.000 1.388 441 Y CA -0.367 57.692 58.100 -0.068 0.000 0.904 441 Y CB -2.389 36.028 38.460 -0.072 0.000 1.297 441 Y HN 0.337 nan 8.280 nan 0.000 0.432 442 P HA 0.239 nan 4.420 nan 0.000 0.267 442 P C 1.098 178.426 177.300 0.046 0.000 1.209 442 P CA 1.498 64.620 63.100 0.036 0.000 0.763 442 P CB 1.337 33.042 31.700 0.008 0.000 0.816 443 G N 2.270 111.089 108.800 0.032 0.000 2.141 443 G HA2 -0.210 3.753 3.960 0.005 0.000 0.242 443 G HA3 -0.210 3.753 3.960 0.005 0.000 0.242 443 G C -0.102 174.799 174.900 0.002 0.000 0.982 443 G CA -0.218 44.891 45.100 0.015 0.000 0.662 443 G HN 0.503 nan 8.290 nan 0.000 0.527 444 M N 1.389 120.998 119.600 0.015 0.000 2.393 444 M HA 0.455 4.938 4.480 0.005 0.000 0.299 444 M C 0.561 176.850 176.300 -0.018 0.000 1.103 444 M CA -0.432 54.855 55.300 -0.021 0.000 0.910 444 M CB 2.262 34.840 32.600 -0.037 0.000 1.659 444 M HN 0.352 nan 8.290 nan 0.000 0.445 445 T N -1.658 112.874 114.554 -0.036 0.000 2.882 445 T HA 0.261 4.615 4.350 0.005 0.000 0.287 445 T C 0.865 175.539 174.700 -0.043 0.000 1.014 445 T CA -0.652 61.433 62.100 -0.025 0.000 1.049 445 T CB 0.695 69.548 68.868 -0.025 0.000 1.001 445 T HN 0.608 nan 8.240 nan 0.000 0.525 446 N N 2.166 120.856 118.700 -0.017 0.000 2.094 446 N HA -0.047 4.696 4.740 0.005 0.000 0.191 446 N C -1.076 174.408 175.510 -0.042 0.000 1.023 446 N CA 1.181 54.220 53.050 -0.018 0.000 0.857 446 N CB -1.733 36.773 38.487 0.033 0.000 1.013 446 N HN 0.570 nan 8.380 nan 0.000 0.426 447 P HA -0.075 nan 4.420 nan 0.000 0.215 447 P C 1.219 178.476 177.300 -0.071 0.000 1.157 447 P CA 1.238 64.312 63.100 -0.042 0.000 0.863 447 P CB 0.025 31.706 31.700 -0.032 0.000 0.787 448 E N -0.496 119.654 120.200 -0.084 0.000 2.058 448 E HA -0.136 4.217 4.350 0.005 0.000 0.194 448 E C 2.016 178.518 176.600 -0.164 0.000 0.997 448 E CA 1.181 57.513 56.400 -0.114 0.000 0.801 448 E CB -0.798 28.836 29.700 -0.111 0.000 0.746 448 E HN -0.007 nan 8.360 nan 0.000 0.450 449 V N 1.740 121.532 119.914 -0.203 0.000 2.282 449 V HA -0.302 3.821 4.120 0.005 0.000 0.249 449 V C 2.284 178.231 176.094 -0.245 0.000 1.057 449 V CA 1.803 63.901 62.300 -0.336 0.000 1.032 449 V CB -0.483 31.060 31.823 -0.467 0.000 0.645 449 V HN 0.293 nan 8.190 nan 0.000 0.447 450 I N -0.529 119.946 120.570 -0.159 0.000 2.286 450 I HA -0.291 3.882 4.170 0.005 0.000 0.248 450 I C 2.677 178.737 176.117 -0.095 0.000 1.115 450 I CA 1.509 62.741 61.300 -0.113 0.000 1.392 450 I CB -0.493 37.467 38.000 -0.067 0.000 1.065 450 I HN 0.404 nan 8.210 nan 0.000 0.418 451 Q N 0.814 120.559 119.800 -0.091 0.000 2.061 451 Q HA -0.229 4.114 4.340 0.005 0.000 0.204 451 Q C 1.882 177.841 176.000 -0.068 0.000 0.984 451 Q CA 1.987 57.746 55.803 -0.075 0.000 0.846 451 Q CB -0.282 28.410 28.738 -0.077 0.000 0.902 451 Q HN 0.558 nan 8.270 nan 0.000 0.421 452 N N 0.122 118.765 118.700 -0.096 0.000 2.270 452 N HA -0.054 4.689 4.740 0.005 0.000 0.181 452 N C 1.597 177.143 175.510 0.060 0.000 1.016 452 N CA 0.541 53.554 53.050 -0.062 0.000 0.870 452 N CB 0.046 38.393 38.487 -0.233 0.000 0.979 452 N HN 0.112 nan 8.380 nan 0.000 0.431 453 L N 1.026 122.261 121.223 0.019 0.000 2.083 453 L HA -0.176 4.168 4.340 0.005 0.000 0.209 453 L C 1.827 178.714 176.870 0.027 0.000 1.083 453 L CA 1.327 56.194 54.840 0.046 0.000 0.752 453 L CB -0.385 41.654 42.059 -0.033 0.000 0.899 453 L HN 0.313 nan 8.230 nan 0.000 0.433 454 E N -0.125 120.069 120.200 -0.011 0.000 2.209 454 E HA -0.206 4.147 4.350 0.005 0.000 0.196 454 E C 1.914 178.525 176.600 0.018 0.000 0.993 454 E CA 0.812 57.205 56.400 -0.013 0.000 0.819 454 E CB -0.005 29.678 29.700 -0.029 0.000 0.745 454 E HN 0.456 nan 8.360 nan 0.000 0.477 455 R N -0.626 119.898 120.500 0.040 0.000 2.317 455 R HA 0.096 4.439 4.340 0.005 0.000 0.208 455 R C 0.980 177.336 176.300 0.093 0.000 0.914 455 R CA 0.495 56.629 56.100 0.058 0.000 1.060 455 R CB 0.705 31.037 30.300 0.054 0.000 1.015 455 R HN 0.236 nan 8.270 nan 0.000 0.498 456 G N 0.950 109.814 108.800 0.107 0.000 2.157 456 G HA2 -0.349 3.614 3.960 0.005 0.000 0.248 456 G HA3 -0.349 3.614 3.960 0.005 0.000 0.248 456 G C -0.092 174.895 174.900 0.146 0.000 0.979 456 G CA 0.075 45.245 45.100 0.118 0.000 0.650 456 G HN 0.466 nan 8.290 nan 0.000 0.529 457 Y N 2.243 122.575 120.300 0.054 0.000 2.497 457 Y HA 0.566 5.119 4.550 0.005 0.000 0.334 457 Y C 0.600 176.548 175.900 0.079 0.000 1.199 457 Y CA -0.171 57.964 58.100 0.059 0.000 1.425 457 Y CB 0.534 39.015 38.460 0.035 0.000 1.291 457 Y HN 0.202 nan 8.280 nan 0.000 0.562 458 R N 6.132 126.147 120.500 -0.807 0.000 2.807 458 R HA 0.315 4.658 4.340 0.005 0.000 0.276 458 R C -0.736 175.005 176.300 -0.932 0.000 0.979 458 R CA -1.309 54.411 56.100 -0.633 0.000 0.928 458 R CB 1.819 31.997 30.300 -0.203 0.000 1.191 458 R HN 0.934 nan 8.270 nan 0.000 0.471 459 M N 1.563 120.805 119.600 -0.598 0.000 2.252 459 M HA 0.058 4.541 4.480 0.005 0.000 0.333 459 M C -0.271 175.992 176.300 -0.062 0.000 1.111 459 M CA 0.021 55.101 55.300 -0.366 0.000 1.140 459 M CB 0.686 32.898 32.600 -0.646 0.000 1.538 459 M HN 0.188 nan 8.290 nan 0.000 0.448 460 V N 5.258 125.155 119.914 -0.027 0.000 2.686 460 V HA 0.140 4.263 4.120 0.005 0.000 0.295 460 V C 0.597 176.584 176.094 -0.178 0.000 1.055 460 V CA -0.305 61.961 62.300 -0.058 0.000 1.050 460 V CB 1.041 32.843 31.823 -0.035 0.000 0.984 460 V HN 0.830 nan 8.190 nan 0.000 0.482 461 R N 5.232 125.344 120.500 -0.648 0.000 2.486 461 R HA 0.061 4.404 4.340 0.005 0.000 0.303 461 R C -2.294 173.809 176.300 -0.328 0.000 0.958 461 R CA -0.963 54.624 56.100 -0.856 0.000 1.077 461 R CB 0.180 29.697 30.300 -1.306 0.000 0.921 461 R HN 0.478 nan 8.270 nan 0.000 0.406 462 P HA -0.020 nan 4.420 nan 0.000 0.268 462 P C -0.983 176.243 177.300 -0.123 0.000 1.208 462 P CA -0.002 63.026 63.100 -0.120 0.000 0.777 462 P CB 0.472 32.119 31.700 -0.089 0.000 0.875 463 D N 2.303 122.642 120.400 -0.102 0.000 2.472 463 D HA -0.024 4.619 4.640 0.005 0.000 0.237 463 D C 1.032 177.287 176.300 -0.074 0.000 1.141 463 D CA 0.751 54.701 54.000 -0.084 0.000 0.875 463 D CB -0.100 40.660 40.800 -0.067 0.000 1.192 463 D HN 0.351 nan 8.370 nan 0.000 0.450 464 N N -0.698 117.971 118.700 -0.052 0.000 2.927 464 N HA -0.241 4.502 4.740 0.005 0.000 0.215 464 N C 0.325 175.826 175.510 -0.016 0.000 0.868 464 N CA 0.940 53.974 53.050 -0.027 0.000 1.075 464 N CB -1.605 36.865 38.487 -0.027 0.000 0.989 464 N HN 0.579 nan 8.380 nan 0.000 0.609 465 C N 4.775 124.051 119.300 -0.041 0.000 2.592 465 C HA 0.212 4.675 4.460 0.005 0.000 0.408 465 C C -1.826 173.169 174.990 0.009 0.000 1.436 465 C CA -1.078 57.925 59.018 -0.025 0.000 1.595 465 C CB -0.544 27.169 27.740 -0.045 0.000 2.487 465 C HN 0.216 nan 8.230 nan 0.000 0.610 466 P HA 0.082 nan 4.420 nan 0.000 0.263 466 P C 0.531 177.906 177.300 0.126 0.000 1.195 466 P CA 0.596 63.767 63.100 0.117 0.000 0.762 466 P CB 0.505 32.339 31.700 0.223 0.000 0.799 467 E N 3.245 123.505 120.200 0.101 0.000 2.187 467 E HA -0.282 4.071 4.350 0.005 0.000 0.199 467 E C 1.045 177.737 176.600 0.153 0.000 1.004 467 E CA 1.908 58.381 56.400 0.121 0.000 0.813 467 E CB -0.242 29.504 29.700 0.076 0.000 0.736 467 E HN 0.402 nan 8.360 nan 0.000 0.468 468 E N -0.157 120.129 120.200 0.143 0.000 2.072 468 E HA -0.105 4.248 4.350 0.005 0.000 0.191 468 E C 1.887 178.605 176.600 0.197 0.000 0.985 468 E CA 1.035 57.512 56.400 0.129 0.000 0.801 468 E CB -0.423 29.301 29.700 0.041 0.000 0.750 468 E HN 0.282 nan 8.360 nan 0.000 0.452 469 L N -0.066 121.314 121.223 0.261 0.000 2.046 469 L HA -0.160 4.183 4.340 0.005 0.000 0.208 469 L C 2.158 179.019 176.870 -0.013 0.000 1.077 469 L CA 1.669 56.544 54.840 0.059 0.000 0.747 469 L CB -0.693 41.281 42.059 -0.142 0.000 0.896 469 L HN 0.183 nan 8.230 nan 0.000 0.432 470 Y N 0.059 120.304 120.300 -0.091 0.000 2.165 470 Y HA -0.309 4.244 4.550 0.005 0.000 0.286 470 Y C 2.658 178.450 175.900 -0.181 0.000 1.155 470 Y CA 2.179 60.193 58.100 -0.144 0.000 1.164 470 Y CB -0.407 38.006 38.460 -0.079 0.000 0.978 470 Y HN 0.327 nan 8.280 nan 0.000 0.513 471 Q N 0.259 119.966 119.800 -0.155 0.000 2.170 471 Q HA -0.144 4.199 4.340 0.005 0.000 0.203 471 Q C 2.370 178.214 176.000 -0.260 0.000 0.976 471 Q CA 1.444 57.110 55.803 -0.228 0.000 0.858 471 Q CB -0.578 28.123 28.738 -0.061 0.000 0.907 471 Q HN 0.641 nan 8.270 nan 0.000 0.433 472 L N -0.774 120.335 121.223 -0.189 0.000 2.056 472 L HA -0.174 4.170 4.340 0.005 0.000 0.207 472 L C 1.958 178.606 176.870 -0.370 0.000 1.078 472 L CA 1.247 55.987 54.840 -0.167 0.000 0.749 472 L CB -0.172 41.847 42.059 -0.066 0.000 0.901 472 L HN 0.398 nan 8.230 nan 0.000 0.433 473 M N -1.026 118.222 119.600 -0.587 0.000 2.117 473 M HA -0.203 4.280 4.480 0.005 0.000 0.262 473 M C 2.152 177.593 176.300 -1.433 0.000 1.065 473 M CA 1.466 56.090 55.300 -1.126 0.000 1.114 473 M CB -0.455 31.376 32.600 -1.282 0.000 1.361 473 M HN 0.136 nan 8.290 nan 0.000 0.408 474 R N 0.686 120.591 120.500 -0.991 0.000 2.152 474 R HA -0.004 4.339 4.340 0.005 0.000 0.232 474 R C 2.006 178.067 176.300 -0.398 0.000 1.117 474 R CA 1.087 56.809 56.100 -0.629 0.000 0.981 474 R CB -1.030 28.971 30.300 -0.498 0.000 0.870 474 R HN 0.477 nan 8.270 nan 0.000 0.451 475 L N -0.525 120.478 121.223 -0.368 0.000 2.141 475 L HA -0.149 4.194 4.340 0.005 0.000 0.209 475 L C 2.239 178.973 176.870 -0.226 0.000 1.094 475 L CA 0.906 55.613 54.840 -0.221 0.000 0.763 475 L CB -0.427 41.548 42.059 -0.139 0.000 0.908 475 L HN 0.167 nan 8.230 nan 0.000 0.437 476 C N -1.112 117.945 119.300 -0.405 0.000 2.456 476 C HA -0.099 4.364 4.460 0.005 0.000 0.279 476 C C 1.560 176.432 174.990 -0.197 0.000 1.427 476 C CA -0.098 58.723 59.018 -0.328 0.000 1.778 476 C CB -0.971 26.495 27.740 -0.457 0.000 1.842 476 C HN 0.639 nan 8.230 nan 0.000 0.531 477 W N 1.112 122.202 121.300 -0.351 0.000 2.862 477 W HA 0.315 4.978 4.660 0.005 0.000 0.426 477 W C 0.358 176.847 176.519 -0.051 0.000 0.950 477 W CA -1.242 55.750 57.345 -0.588 0.000 2.150 477 W CB -0.760 28.146 29.460 -0.923 0.000 1.161 477 W HN 0.154 nan 8.180 nan 0.000 0.696 478 K N 1.053 121.573 120.400 0.201 0.000 2.485 478 K HA -0.084 4.239 4.320 0.005 0.000 0.277 478 K C 1.254 178.036 176.600 0.303 0.000 0.990 478 K CA 0.243 56.640 56.287 0.183 0.000 0.994 478 K CB 1.398 33.948 32.500 0.083 0.000 0.906 478 K HN -0.017 nan 8.250 nan 0.000 0.488 479 E N 3.091 123.422 120.200 0.219 0.000 2.077 479 E HA -0.148 4.205 4.350 0.005 0.000 0.193 479 E C -0.117 176.552 176.600 0.114 0.000 0.989 479 E CA 1.492 58.004 56.400 0.188 0.000 0.800 479 E CB 0.319 30.089 29.700 0.117 0.000 0.746 479 E HN 0.305 nan 8.360 nan 0.000 0.452 480 R N 0.360 120.910 120.500 0.084 0.000 2.221 480 R HA 0.162 4.505 4.340 0.005 0.000 0.327 480 R C -1.932 174.398 176.300 0.049 0.000 1.033 480 R CA -1.630 54.496 56.100 0.044 0.000 0.887 480 R CB 0.842 31.154 30.300 0.021 0.000 1.057 480 R HN 0.091 nan 8.270 nan 0.000 0.455 481 P HA -0.226 nan 4.420 nan 0.000 0.218 481 P C 0.935 178.243 177.300 0.013 0.000 1.148 481 P CA 1.197 64.320 63.100 0.038 0.000 0.822 481 P CB 0.229 31.934 31.700 0.008 0.000 0.784 482 E N -0.621 119.576 120.200 -0.005 0.000 2.347 482 E HA -0.149 4.204 4.350 0.005 0.000 0.196 482 E C 0.713 177.291 176.600 -0.036 0.000 1.008 482 E CA 1.011 57.397 56.400 -0.024 0.000 0.852 482 E CB -0.871 28.814 29.700 -0.026 0.000 0.783 482 E HN 0.254 nan 8.360 nan 0.000 0.505 483 D N 1.166 121.553 120.400 -0.022 0.000 2.355 483 D HA 0.036 4.679 4.640 0.005 0.000 0.218 483 D C 0.340 176.605 176.300 -0.057 0.000 1.004 483 D CA 0.244 54.221 54.000 -0.038 0.000 0.880 483 D CB 0.118 40.909 40.800 -0.014 0.000 0.911 483 D HN 0.177 nan 8.370 nan 0.000 0.528 484 R N 1.328 121.804 120.500 -0.040 0.000 2.490 484 R HA 0.306 4.649 4.340 0.005 0.000 0.278 484 R C -2.199 174.022 176.300 -0.132 0.000 1.069 484 R CA -1.495 54.568 56.100 -0.062 0.000 1.080 484 R CB 0.115 30.414 30.300 -0.001 0.000 1.030 484 R HN -0.070 nan 8.270 nan 0.000 0.491 485 P HA -0.048 nan 4.420 nan 0.000 0.273 485 P C -0.181 176.998 177.300 -0.201 0.000 1.258 485 P CA -0.069 62.905 63.100 -0.210 0.000 0.802 485 P CB 0.369 32.028 31.700 -0.069 0.000 1.040 486 T N -3.264 111.206 114.554 -0.140 0.000 2.944 486 T HA 0.362 4.715 4.350 0.005 0.000 0.284 486 T C 0.740 175.353 174.700 -0.144 0.000 1.010 486 T CA -0.333 61.676 62.100 -0.152 0.000 1.025 486 T CB 0.167 69.015 68.868 -0.033 0.000 1.079 486 T HN 0.030 nan 8.240 nan 0.000 0.516 487 F N 0.321 120.241 119.950 -0.049 0.000 2.333 487 F HA 0.031 4.561 4.527 0.006 0.000 0.300 487 F C 2.259 178.009 175.800 -0.083 0.000 1.083 487 F CA 0.798 58.715 58.000 -0.138 0.000 1.395 487 F CB -0.558 38.346 39.000 -0.160 0.000 1.056 487 F HN 0.607 nan 8.300 nan 0.000 0.529 488 D N -0.990 119.496 120.400 0.143 0.000 2.097 488 D HA -0.238 4.405 4.640 0.005 0.000 0.197 488 D C 2.114 178.469 176.300 0.092 0.000 0.984 488 D CA 1.162 55.225 54.000 0.104 0.000 0.826 488 D CB -0.476 40.383 40.800 0.099 0.000 0.973 488 D HN 0.327 nan 8.370 nan 0.000 0.460 489 Y N 1.377 121.665 120.300 -0.020 0.000 2.145 489 Y HA -0.166 4.387 4.550 0.005 0.000 0.286 489 Y C 2.294 178.177 175.900 -0.029 0.000 1.145 489 Y CA 1.371 59.453 58.100 -0.030 0.000 1.148 489 Y CB -0.453 37.975 38.460 -0.053 0.000 0.981 489 Y HN -0.078 nan 8.280 nan 0.000 0.507 490 L N 0.121 121.363 121.223 0.031 0.000 1.990 490 L HA -0.307 4.036 4.340 0.005 0.000 0.213 490 L C 2.811 179.637 176.870 -0.073 0.000 1.072 490 L CA 2.061 56.868 54.840 -0.056 0.000 0.755 490 L CB -0.707 41.278 42.059 -0.123 0.000 0.889 490 L HN 0.204 nan 8.230 nan 0.000 0.432 491 R N -0.352 120.126 120.500 -0.038 0.000 2.096 491 R HA -0.225 4.118 4.340 0.005 0.000 0.240 491 R C 2.544 178.824 176.300 -0.033 0.000 1.139 491 R CA 2.109 58.202 56.100 -0.013 0.000 0.952 491 R CB -0.349 29.958 30.300 0.013 0.000 0.854 491 R HN 0.253 nan 8.270 nan 0.000 0.436 492 S N -0.348 115.308 115.700 -0.075 0.000 2.351 492 S HA -0.118 4.355 4.470 0.005 0.000 0.220 492 S C 2.012 176.532 174.600 -0.132 0.000 1.035 492 S CA 1.640 59.783 58.200 -0.095 0.000 1.031 492 S CB -0.336 62.795 63.200 -0.115 0.000 0.928 492 S HN 0.273 nan 8.310 nan 0.000 0.433 493 V N 2.375 122.127 119.914 -0.270 0.000 2.324 493 V HA -0.214 3.909 4.120 0.005 0.000 0.250 493 V C 2.426 178.511 176.094 -0.015 0.000 1.060 493 V CA 2.056 64.223 62.300 -0.222 0.000 1.042 493 V CB -0.786 30.823 31.823 -0.357 0.000 0.650 493 V HN 0.473 nan 8.190 nan 0.000 0.450 494 L N -0.620 120.599 121.223 -0.006 0.000 2.056 494 L HA -0.175 4.168 4.340 0.005 0.000 0.207 494 L C 2.630 179.540 176.870 0.067 0.000 1.078 494 L CA 1.676 56.539 54.840 0.039 0.000 0.749 494 L CB -0.571 41.515 42.059 0.045 0.000 0.901 494 L HN 0.398 nan 8.230 nan 0.000 0.433 495 E N 0.204 120.432 120.200 0.046 0.000 2.017 495 E HA -0.201 4.152 4.350 0.005 0.000 0.193 495 E C 0.496 177.145 176.600 0.081 0.000 0.997 495 E CA 1.309 57.746 56.400 0.062 0.000 0.804 495 E CB -0.159 29.563 29.700 0.038 0.000 0.757 495 E HN 0.561 nan 8.360 nan 0.000 0.448 496 D N 0.090 120.517 120.400 0.044 0.000 2.767 496 D HA -0.008 4.635 4.640 0.005 0.000 0.241 496 D C 0.172 176.474 176.300 0.003 0.000 1.187 496 D CA -0.174 53.847 54.000 0.034 0.000 0.999 496 D CB 0.138 40.936 40.800 -0.003 0.000 1.042 496 D HN 0.081 nan 8.370 nan 0.000 0.510 497 F N 0.514 120.378 119.950 -0.143 0.000 2.437 497 F HA 0.237 4.767 4.527 0.005 0.000 0.288 497 F C 0.038 175.581 175.800 -0.428 0.000 1.085 497 F CA 0.067 57.868 58.000 -0.331 0.000 1.430 497 F CB 0.301 39.008 39.000 -0.489 0.000 1.120 497 F HN -0.091 nan 8.300 nan 0.000 0.556 498 F N 0.000 120.064 119.950 0.190 0.000 2.286 498 F HA 0.000 4.530 4.527 0.005 0.000 0.279 498 F CA 0.000 58.058 58.000 0.097 0.000 1.383 498 F CB 0.000 39.085 39.000 0.141 0.000 1.145 498 F HN 0.000 nan 8.300 nan 0.000 0.574